Gaussian 09 GINC-KIMIK2034 CBGUSER 000052939 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 294.2184999999998 0 1 AuxInfo=1/0/N:19,20,21,12,8,16,15,11,14,17,13,10,9,18,7,6,4,5,2,3,1/E:(2,3)(17,18)/CRV:6.3,7.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:42SOOO1O1O1NCC3C3CCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s1;s9;s2s8;s8;s2;s10s13;s9;s13s15;s3;s3s6s10;s12;s17;s17;s8;s8;s11;s11;s12;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6640.inp" -scrdir="/scratch/" chk=000052939.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000052939 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 3 3 6 7 7 8 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 17 17 17 19 19 19 20 20 20 21 21 21 4 5 7 9 11 13 17 18 18 41 42 11 12 22 23 10 15 14 18 24 25 19 26 27 14 16 28 16 29 30 20 21 31 32 33 34 35 36 37 38 39 40 1.4547 1.4547 1.7076 1.7508 1.421 1.3708 1.4318 1.3672 1.2367 1.0273 1.0274 1.5221 1.5261 1.0972 1.0974 1.3948 1.3949 1.3949 1.457 1.0979 1.0961 1.5203 1.0961 1.0963 1.39 1.3899 1.0873 1.3949 1.0864 1.0856 1.521 1.521 1.0971 1.0946 1.0947 1.0945 1.0948 1.091 1.0963 1.0956 1.0954 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 11 17 1 1 41 11 11 11 12 12 22 1 1 10 9 9 14 2 2 2 8 8 24 8 8 8 19 19 26 2 2 14 10 10 13 9 9 16 13 13 15 3 3 3 20 20 21 3 3 6 12 12 12 32 32 33 17 17 17 35 35 36 17 17 17 38 38 39 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 5 7 9 7 9 9 13 18 41 42 42 12 22 23 22 23 23 10 15 15 14 18 18 8 24 25 24 25 25 19 26 27 26 27 27 14 16 16 13 28 28 16 29 29 15 30 30 20 21 31 21 31 31 6 10 10 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 119.988 108.9479 108.2046 108.8386 108.3364 100.8258 116.8161 116.7667 117.7111 117.6777 113.8932 111.6642 109.4325 109.2427 110.2855 110.2071 105.8358 121.38 118.6313 119.9887 120.0085 121.5534 118.4381 108.8392 111.6597 109.1487 107.723 110.0228 109.4292 111.4976 109.8516 109.9331 109.2451 108.996 107.2141 119.6721 119.625 120.7029 119.6468 120.4785 119.8747 120.008 121.435 118.5569 119.6451 122.6657 117.6681 109.2221 109.2135 108.6072 111.8822 109.7979 108.0553 124.1823 111.4725 124.3451 111.0122 110.9839 110.2653 108.3113 108.0754 108.0867 111.0428 114.5552 109.9729 107.9474 107.4384 105.5167 110.8224 110.3414 111.478 106.6538 108.7566 108.639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 4 4 5 5 9 9 4 4 5 5 7 7 13 13 13 11 11 18 18 18 17 17 12 12 12 22 22 22 23 23 23 11 11 11 22 22 22 23 23 23 1 1 15 15 1 1 10 10 9 9 18 18 9 9 14 14 8 8 8 26 26 26 27 27 27 2 2 16 16 2 2 14 14 9 9 29 29 3 3 3 21 21 21 31 31 31 3 3 3 20 20 20 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 13 13 17 17 17 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 15 15 15 15 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 19 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 41 42 41 42 41 42 10 15 10 15 10 15 8 24 25 14 16 20 21 31 6 10 2 24 25 2 24 25 2 24 25 19 26 27 19 26 27 19 26 27 14 18 14 18 16 29 16 29 13 28 13 28 3 6 3 6 32 33 34 32 33 34 32 33 34 10 28 10 28 15 30 15 30 13 30 13 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -4.7179 137.667 -137.2104 5.1745 108.9819 -108.6332 -155.7049 24.2644 -24.1533 155.816 90.0337 -89.997 150.8163 32.0275 -89.0886 -149.9902 30.0009 -58.6802 178.6703 61.0472 -0.0011 -179.9445 -179.3539 -58.1252 61.0935 58.2532 179.4819 -61.2994 -57.1915 64.0372 -176.7441 178.2315 -60.5144 57.2361 -59.8659 61.3883 179.1387 56.6249 177.8791 -64.3704 179.9633 0.0286 -0.0056 -179.9402 -179.9628 0.1376 0.0069 -179.8927 0.0036 179.9984 179.9403 -0.065 -90.1171 89.9396 89.9473 -89.9961 -60.3503 60.1661 179.9059 178.0431 -61.4404 58.2993 61.1904 -178.2931 -58.5534 179.988 -0.0068 -0.003 -179.9978 -179.9867 1.7259 0.0044 -178.283 -0.0063 178.3659 179.8962 -1.7317 -49.7531 72.8464 -168.5341 71.2857 -166.1148 -47.4953 -168.7433 -46.1438 72.4757 60.2293 -57.6752 -178.4835 -60.8145 -178.719 60.4727 178.1992 60.2947 -60.5136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 74423 LenC2= 12262 LenP2D= 37515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.18D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00365 0.00426 0.00482 0.00497 0.00502 0.00531 0.00881 0.01355 0.01533 0.01704 0.02022 0.02090 0.02156 0.02181 0.02192 0.02194 0.02230 0.02332 0.03638 0.03673 0.03690 0.04014 0.04090 0.04911 0.04919 0.05162 0.05452 0.05538 0.05574 0.05603 0.05615 0.05689 0.05746 0.05819 0.05976 0.06696 0.08182 0.08245 0.08340 0.09570 0.11214 0.11506 0.12124 0.12189 0.12702 0.13516 0.14623 0.15198 0.15692 0.15851 0.15922 0.15972 0.16000 0.16005 0.16010 0.16011 0.16027 0.16046 0.16119 0.16280 0.17155 0.17981 0.19348 0.21698 0.21895 0.21991 0.22119 0.22644 0.22827 0.23632 0.24790 0.25120 0.25631 0.25718 0.26830 0.27492 0.29730 0.29843 0.30262 0.30391 0.30639 0.32057 0.32875 0.33628 0.33966 0.33996 0.34027 0.34056 0.34104 0.34118 0.34146 0.34179 0.34261 0.34278 0.34285 0.34324 0.34384 0.34757 0.34881 0.35160 0.35240 0.35342 0.36851 0.39358 0.42161 0.42710 0.42867 0.43222 0.43736 0.46012 0.46475 0.47277 0.47959 0.52525 0.52837 0.61274 0.85890 0.89647 0.91907 RFO step: Lambda=-6.99131316D-08. 1 2 3 0.00200822 0.00000320 0.00000000 0.00000106 0.00000003 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.07800 3.07526 3.43364 3.59879 2.79984 2.62969 2.87655 2.62574 2.36952 1.94896 1.94910 2.88876 2.92335 2.09110 2.09142 2.68285 2.64945 2.66945 2.83876 2.09733 2.09720 2.91687 2.09616 2.09591 2.67567 2.67995 2.06682 2.66392 2.07041 2.06518 2.89922 2.89136 2.08916 2.08995 2.08987 2.08800 2.08445 2.08276 2.08916 2.08812 2.08734 2.08710 2.05984 1.81093 1.86164 1.99737 1.94326 1.76143 2.06280 2.03353 1.90696 1.90829 2.02858 1.95252 1.90254 1.90275 1.91877 1.91880 1.86632 2.18882 1.96437 2.12790 2.05015 2.22057 2.01244 1.86972 1.90633 1.90631 1.94045 1.93965 1.90079 1.95972 1.91241 1.91197 1.90915 1.91017 1.85763 2.01241 2.17736 2.09342 2.11817 2.07724 2.08777 2.09564 2.07271 2.11473 2.08090 2.12110 2.08115 1.89805 1.83942 1.84982 1.98948 1.93577 1.94282 2.15407 1.97200 2.15633 1.93801 1.93744 1.94225 1.87949 1.88201 1.88205 1.92293 1.93791 1.91054 1.89667 1.90707 1.88813 1.93708 1.94348 1.90775 1.91101 1.87934 1.88326 0.80795 3.04594 -1.46067 0.77732 2.73411 -1.31108 -3.04629 0.02646 -0.77653 2.29622 1.35027 -1.86017 -3.11663 1.06308 -1.01412 3.12517 -0.01382 -1.31359 2.82984 0.76855 -0.17668 3.00604 -3.13072 -1.04909 1.07130 1.02670 3.10833 -1.05446 -1.00479 1.07684 -3.08595 -3.13210 -1.00691 1.02491 -1.01570 1.10949 3.14132 1.03439 -3.12360 -1.09178 3.05303 -0.08111 -0.01364 3.13541 -3.07747 0.04898 -0.00198 3.12447 0.01701 -3.11949 -3.13115 0.01554 -0.45316 2.72962 2.69575 -0.40466 -1.04658 1.04367 3.13997 3.10955 -1.08338 1.01291 1.08062 -3.11232 -1.01602 3.13909 -0.00763 -0.00496 3.13150 3.12782 -0.00436 -0.01106 3.13994 0.01445 -3.13634 -3.11163 0.02077 -0.93331 1.16885 -3.03087 1.11304 -3.06798 -0.98452 -2.96090 -0.85873 1.22473 1.16519 -0.96859 -3.04767 -0.91473 -3.04851 1.15559 -3.12030 1.02911 -1.04998 0.00000 -0.00006 0.00007 0.00001 0.00003 0.00000 -0.00007 0.00001 -0.00006 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 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0.00010 -0.00002 0.00008 0.00011 0.00001 0.00002 -0.00008 0.00003 0.00005 0.00004 0.00002 0.00004 0.00003 0.00002 0.00004 0.00003 -0.00009 -0.00002 -0.00009 -0.00008 0.00000 -0.00008 -0.00002 0.00006 -0.00002 -0.00010 -0.00003 0.00032 -0.00028 0.00009 -0.00003 -0.00021 0.00008 -0.00012 -0.00010 -0.00004 0.00002 0.00005 0.00001 0.00002 -0.00010 0.00009 -0.00001 0.00010 0.00001 0.00000 0.00005 0.00001 0.00002 0.00001 0.00010 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00011 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00001 0.00000 0.00002 0.00001 0.00007 0.00015 0.00018 0.00009 -0.00026 -0.00024 0.00002 0.00002 0.00021 -0.00033 0.00051 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00021 0.00021 -0.00002 0.00010 -0.00008 -0.00002 -0.00005 -0.00006 -0.00001 0.00003 0.00003 0.00006 0.00003 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00005 0.00011 -0.00006 -0.00004 0.00001 0.00003 0.00004 -0.00007 0.00004 0.00015 -0.00003 0.00007 -0.00007 -0.00012 0.00002 0.00004 -0.00004 -0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00012 -0.00001 -0.00007 -0.00012 0.00005 0.00003 0.00004 0.00005 -0.00006 -0.00007 0.00009 -0.00005 0.00053 0.00110 0.00026 0.00083 0.00068 0.00125 0.00099 0.00062 0.00103 0.00066 0.00087 0.00050 0.00064 0.00067 0.00064 -0.00041 -0.00037 -0.00007 -0.00005 -0.00010 0.00054 0.00107 -0.00034 -0.00043 -0.00031 -0.00032 -0.00041 -0.00029 -0.00032 -0.00041 -0.00030 -0.00044 -0.00047 -0.00049 -0.00045 -0.00048 -0.00050 -0.00046 -0.00048 -0.00050 -0.00044 -0.00038 -0.00004 0.00001 0.00022 0.00016 -0.00015 -0.00020 0.00020 0.00026 0.00015 0.00021 -0.00242 -0.00189 -0.00237 -0.00184 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00013 -0.00019 -0.00017 -0.00023 -0.00006 -0.00002 -0.00002 0.00003 0.00017 0.00013 0.00023 0.00019 -0.00026 -0.00034 -0.00036 -0.00024 -0.00032 -0.00033 -0.00037 -0.00044 -0.00046 0.00001 0.00004 0.00010 -0.00011 -0.00009 -0.00002 0.00009 0.00011 0.00018 3.07790 3.07523 3.43396 3.59851 2.79993 2.62966 2.87634 2.62582 2.36940 1.94886 1.94905 2.88879 2.92340 2.09111 2.09144 2.68275 2.64954 2.66944 2.83886 2.09734 2.09720 2.91692 2.09617 2.09593 2.67568 2.68006 2.06683 2.66390 2.07041 2.06520 2.89925 2.89147 2.08918 2.08997 2.08989 2.08802 2.08448 2.08278 2.08917 2.08812 2.08735 2.08711 2.05991 1.81107 1.86182 1.99745 1.94300 1.76118 2.06282 2.03356 1.90718 1.90797 2.02909 1.95255 1.90253 1.90275 1.91875 1.91880 1.86633 2.18861 1.96457 2.12788 2.05025 2.22050 2.01241 1.86967 1.90627 1.90631 1.94048 1.93968 1.90085 1.95974 1.91238 1.91198 1.90913 1.91018 1.85762 2.01241 2.17738 2.09339 2.11812 2.07735 2.08771 2.09560 2.07273 2.11476 2.08094 2.12102 2.08118 1.89820 1.83939 1.84989 1.98941 1.93566 1.94285 2.15411 1.97196 2.15631 1.93803 1.93744 1.94227 1.87948 1.88200 1.88203 1.92305 1.93790 1.91047 1.89655 1.90712 1.88816 1.93713 1.94354 1.90769 1.91094 1.87943 1.88321 0.80848 3.04704 -1.46041 0.77815 2.73479 -1.30983 -3.04530 0.02707 -0.77550 2.29687 1.35114 -1.85967 -3.11599 1.06375 -1.01348 3.12476 -0.01419 -1.31366 2.82979 0.76845 -0.17614 3.00711 -3.13106 -1.04952 1.07098 1.02638 3.10793 -1.05475 -1.00511 1.07643 -3.08625 -3.13254 -1.00738 1.02443 -1.01615 1.10901 3.14082 1.03394 -3.12408 -1.09228 3.05260 -0.08149 -0.01368 3.13542 -3.07725 0.04915 -0.00212 3.12427 0.01720 -3.11923 -3.13100 0.01575 -0.45558 2.72773 2.69338 -0.40650 -1.04660 1.04365 3.13994 3.10957 -1.08337 1.01292 1.08064 -3.11230 -1.01600 3.13896 -0.00782 -0.00513 3.13127 3.12776 -0.00438 -0.01108 3.13997 0.01462 -3.13621 -3.11140 0.02096 -0.93358 1.16852 -3.03123 1.11280 -3.06830 -0.98485 -2.96126 -0.85917 1.22427 1.16520 -0.96855 -3.04757 -0.91484 -3.04860 1.15557 -3.12021 1.02922 -1.04980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000013 0.008142 0.002008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.179918e-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 1 1 1 1 2 2 3 3 6 7 7 8 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 17 17 17 19 19 19 20 20 20 21 21 21 4 5 7 9 11 13 17 18 18 41 42 11 12 22 23 10 15 14 18 24 25 19 26 27 14 16 28 16 29 30 20 21 31 32 33 34 35 36 37 38 39 40 1.6288 1.6274 1.817 1.9044 1.4816 1.3916 1.5222 1.3895 1.2539 1.0313 1.0314 1.5287 1.547 1.1066 1.1067 1.4197 1.402 1.4126 1.5022 1.1099 1.1098 1.5435 1.1092 1.1091 1.4159 1.4182 1.0937 1.4097 1.0956 1.0928 1.5342 1.53 1.1055 1.106 1.1059 1.1049 1.103 1.1021 1.1055 1.105 1.1046 1.1044 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 7 11 17 1 1 41 11 11 11 12 12 22 1 1 10 9 9 14 2 2 2 8 8 24 8 8 8 19 19 26 2 2 14 10 10 13 9 9 16 13 13 15 3 3 3 20 20 21 3 3 6 12 12 12 32 32 33 17 17 17 35 35 36 17 17 17 38 38 39 1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 5 7 9 7 9 9 13 18 41 42 42 12 22 23 22 23 23 10 15 15 14 18 18 8 24 25 24 25 25 19 26 27 26 27 27 14 16 16 13 28 28 16 29 29 15 30 30 20 21 31 21 31 31 6 10 10 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.0203 103.7584 106.6643 114.4407 111.3403 100.9224 118.1895 116.5129 109.2609 109.3371 116.2293 111.871 109.0078 109.0198 109.9376 109.9391 106.9322 125.4102 112.5499 121.9195 117.4651 127.2295 115.3042 107.127 109.2244 109.2237 111.1794 111.1339 108.9073 112.2835 109.5733 109.5475 109.386 109.4444 106.4342 115.3024 124.7533 119.9441 121.3622 119.017 119.6202 120.0716 118.7577 121.1649 119.227 121.5298 119.241 108.7501 105.3909 105.9869 113.9888 110.9116 111.3155 123.4191 112.9875 123.5488 111.0398 111.0069 111.2829 107.6869 107.8313 107.8333 110.176 111.0341 109.4661 108.6713 109.2672 108.182 110.9868 111.3534 109.3061 109.4929 107.6783 107.9026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 4 4 5 5 9 9 4 4 5 5 7 7 13 13 13 11 11 18 18 18 17 17 12 12 12 22 22 22 23 23 23 11 11 11 22 22 22 23 23 23 1 1 15 15 1 1 10 10 9 9 18 18 9 9 14 14 8 8 8 26 26 26 27 27 27 2 2 16 16 2 2 14 14 9 9 29 29 3 3 3 21 21 21 31 31 31 3 3 3 20 20 20 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 13 13 17 17 17 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 15 15 15 15 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 19 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 41 42 41 42 41 42 10 15 10 15 10 15 8 24 25 14 16 20 21 31 6 10 2 24 25 2 24 25 2 24 25 19 26 27 19 26 27 19 26 27 14 18 14 18 16 29 16 29 13 28 13 28 3 6 3 6 32 33 34 32 33 34 32 33 34 10 28 10 28 15 30 15 30 13 30 13 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 46.2923 174.5195 -83.69 44.5372 156.6532 -75.1196 -174.5397 1.5158 -44.4919 131.5636 77.3649 -106.5796 -178.57 60.9099 -58.105 179.0593 -0.792 -75.2631 162.1377 44.0347 -10.123 172.2332 -179.3773 -60.1086 61.3809 58.8257 178.0945 -60.4161 -57.5702 61.6986 -176.812 -179.4562 -57.6918 58.7233 -58.1951 63.5693 179.9844 59.2664 -178.9692 -62.5541 174.9259 -4.647 -0.7816 179.6455 -176.3259 2.8065 -0.1132 179.0192 0.9744 -178.7334 -179.4017 0.8905 -25.9642 156.3956 154.4549 -23.1853 -59.9646 59.7978 179.9068 178.1643 -62.0733 58.0357 61.9148 -178.3229 -58.2138 179.8568 -0.4372 -0.2842 179.4218 179.2111 -0.2497 -0.6338 179.9054 0.8279 -179.6988 -178.2832 1.1901 -53.475 66.9705 -173.6561 63.7723 -175.7822 -56.4088 -169.6469 -49.2015 70.172 66.7606 -55.496 -174.6187 -52.4101 -174.6667 66.2106 -178.7799 58.9635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2184999999998 AuxInfo=1/0/N:19,20,21,12,8,16,15,11,14,17,13,10,9,18,7,6,4,5,2,3,1/E:(2,3)(17,18)/CRV:6.3,7.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:42SOOO1O1O1NCC3C3CCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s1;s9;s2s8;s8;s2;s10s13;s9;s13s15;s3;s3s6s10;s12;s17;s17;s8;s8;s11;s11;s12;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.901235 0.000000 3.571517 5.425093 0.000000 1.454728 6.484548 5.015567 0.000000 1.454745 6.526235 3.219533 2.519525 0.000000 3.598257 5.543933 2.301910 4.805479 2.728401 0.000000 1.707580 6.444502 3.525755 2.577839 2.576113 4.500814 0.000000 7.995805 2.394373 7.301079 8.518425 8.749677 7.785173 8.243373 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6.946284 1.481612 7.284095 7.195510 7.852203 6.463778 7.678187 1.528668 5.125916 4.929625 0.000000 9.459666 3.819562 9.780329 9.578348 10.364132 8.768777 10.171679 1.546973 7.665502 7.449387 2.547905 0.000000 4.698368 1.391573 4.837957 5.292402 5.528903 4.253795 5.435783 3.731583 2.804828 2.466202 2.465678 4.998933 0.000000 4.234888 2.371809 3.637318 5.234692 4.810725 2.846671 4.868997 4.781949 2.420935 1.412610 3.736099 6.186548 1.415902 0.000000 2.764100 3.747263 4.337713 2.921479 3.973064 4.880508 3.733852 5.802913 1.402028 2.466998 4.311788 6.766566 2.439405 2.813268 0.000000 4.113676 2.489505 5.123615 4.305273 5.188026 5.104569 4.963936 4.402703 2.435895 2.859072 2.903353 5.365023 1.418171 2.453687 1.409684 0.000000 4.214645 7.276907 1.522205 5.819862 3.683312 2.785548 3.950864 9.657439 4.437267 3.814859 8.640480 11.093592 6.220219 4.920989 5.832210 6.608048 0.000000 3.452197 4.826072 1.389484 4.977253 3.446253 1.253894 3.799035 7.215606 2.617781 1.502206 6.194911 8.645092 3.792467 2.462946 3.888114 4.356544 2.477118 0.000000 10.867738 4.987995 10.952639 11.067350 11.704891 9.732670 11.552279 2.566421 9.033368 8.676598 3.924797 1.543542 6.284922 7.340878 8.221283 6.812556 12.188951 9.758097 0.000000 4.443037 7.835264 2.484403 5.975689 3.364458 3.228338 4.672284 10.203093 4.888085 4.371231 9.178019 11.628254 6.765248 5.494949 6.267504 7.099759 1.534203 3.111921 12.726242 0.000000 4.558756 8.323603 2.427839 6.019889 4.212067 4.206401 3.743133 10.706584 5.164754 4.822845 9.622684 12.096797 7.204357 6.006288 6.504652 7.420930 1.530041 3.702521 13.241124 2.569730 0.000000 8.571235 2.640683 8.451011 8.999272 9.208729 7.078615 9.392028 1.106562 6.712922 6.187431 2.159440 2.187477 3.958782 4.831573 6.135819 4.786122 9.624113 7.179829 2.802516 10.042867 10.787787 0.000000 8.624682 2.630467 8.344921 9.078548 9.475732 7.181377 9.117074 1.106731 6.734763 6.199252 2.159721 2.187622 3.964503 4.837811 6.159836 4.800653 9.552479 7.186896 2.811068 10.229320 10.553483 1.778392 0.000000 6.905731 2.123642 7.410723 7.028651 8.002771 6.887117 7.453447 2.189647 5.156303 5.136265 1.109861 2.816177 2.761317 4.080227 4.214281 2.861279 8.828234 6.465056 4.253668 9.491380 9.662584 3.094222 2.526780 0.000000 6.830811 2.123579 7.518379 6.921799 7.670620 6.761572 7.784987 2.189018 5.118722 5.108981 1.109790 2.825658 2.741569 4.058310 4.174512 2.832825 8.892249 6.442330 4.253944 9.272360 9.908413 2.517385 3.093675 1.806009 0.000000 9.405688 4.131453 9.994610 9.397946 10.264844 9.034033 10.279965 2.184782 7.690240 7.603988 2.776741 1.109239 5.165117 6.419375 6.701200 5.344233 11.333156 8.863914 2.179351 11.748987 12.364840 2.545149 3.101724 3.139959 2.597129 0.000000 9.464415 4.129363 9.911074 9.485854 10.513614 9.117520 10.039392 2.184351 7.718372 7.620092 2.784445 1.109107 5.176497 6.429147 6.734148 5.367858 11.277320 8.874508 2.180007 11.913554 12.166892 3.101267 2.538048 2.594705 3.167768 1.776696 0.000000 5.121682 2.569675 3.922209 6.246832 5.502288 2.505886 5.644098 4.784404 3.414641 2.165764 4.048881 6.289913 2.175263 1.093715 3.906902 3.442318 4.974097 2.616289 7.263640 5.564057 6.166558 4.688574 4.690882 4.525278 4.506301 6.629787 6.633923 0.000000 2.777413 4.665460 5.004199 2.303792 4.107892 5.832844 3.775440 6.518885 2.155014 3.445330 4.993703 7.309486 3.443009 3.908285 1.095612 2.187718 6.463813 4.769251 8.815576 6.831350 6.976611 6.912183 6.946172 4.773378 4.722769 7.143652 7.189047 5.001827 0.000000 4.922131 2.790979 6.191395 4.801265 6.062621 6.174735 5.765187 4.125150 3.420092 3.951759 2.606400 4.804081 2.196925 3.453895 2.164857 1.092847 7.685383 5.449290 6.320218 8.163089 8.452694 4.642292 4.655711 2.373821 2.351630 4.676137 4.702257 4.358550 2.510633 0.000000 5.082457 7.187196 2.113361 6.704760 4.643950 2.468523 4.788530 9.488349 4.961051 4.061385 8.613472 10.973714 6.291196 4.916543 6.316627 6.894845 1.105537 2.600585 11.964411 2.187870 2.189289 9.412397 9.286601 8.848352 8.966405 11.296017 11.194945 4.732688 7.071120 7.982345 0.000000 11.117364 5.141047 10.967596 11.415572 11.984650 9.720596 11.651407 2.832327 9.249909 8.792629 4.253100 2.198045 6.476034 7.429683 8.525953 7.123819 12.161076 9.790942 1.105955 12.801854 13.173229 3.163038 2.625483 4.477227 4.820239 3.106422 2.545199 7.254334 9.182982 6.721815 11.859589 0.000000 11.064735 5.140139 11.040658 11.340161 11.763300 9.638850 11.857953 2.830491 9.223848 8.775856 4.246006 2.197597 6.464373 7.418385 8.497647 7.103812 12.210149 9.778356 1.105912 12.645049 13.354295 2.614241 3.174009 4.813832 4.462324 2.544908 3.106550 7.247546 9.145370 6.701726 11.952466 1.785880 0.000000 11.657938 5.935281 11.913500 11.739312 12.543840 10.770166 12.355650 3.530372 9.864262 9.606652 4.741780 2.200336 7.174590 8.304868 8.956502 7.559475 13.186146 10.745384 1.104925 13.717977 14.211052 3.818772 3.825772 4.942421 4.946208 2.522548 2.524512 8.293746 9.458406 6.949087 12.996742 1.786724 1.786713 0.000000 3.792829 7.976598 2.674353 5.205780 2.510598 3.840399 4.197905 10.364276 4.600518 4.403939 9.227697 11.722320 6.798399 5.659482 5.928228 6.917332 2.176658 3.426299 12.905552 1.103043 2.860356 10.244296 10.481871 9.498464 9.218429 11.759722 11.973283 5.925158 6.339424 7.934347 3.094306 13.054693 12.855187 13.854271 0.000000 4.724758 7.340718 2.797814 6.246448 3.618590 2.705422 5.248633 9.639886 4.841241 4.145574 8.700021 11.080461 6.373802 5.089631 6.164783 6.840302 2.186853 2.903272 12.117817 1.102147 3.520291 9.378402 9.703662 9.130015 8.762708 11.177751 11.455876 5.046774 6.824736 7.900076 2.477744 12.222076 11.957380 13.122191 1.791599 0.000000 5.433981 8.864471 3.445571 6.925626 4.289111 4.080588 5.519662 11.212950 5.981241 5.447450 10.231543 12.659205 7.832395 6.531941 7.364359 8.199939 2.169434 4.124869 13.718876 1.105535 2.793248 11.022501 11.204167 10.555660 10.344543 12.798425 12.959542 6.517222 7.906288 9.265946 2.588424 13.766381 13.610974 14.726532 1.801023 1.788112 0.000000 4.057527 8.626942 2.729716 5.379648 3.662937 4.799685 3.236713 11.034956 5.052769 5.007423 9.846450 12.366420 7.405375 6.316571 6.344155 7.419193 2.184735 4.097671 13.590903 2.786573 1.104988 11.147423 10.968219 9.845958 10.036196 12.556483 12.404774 6.643228 6.655161 8.406956 3.109294 13.592430 13.728909 14.522730 2.635239 3.823205 3.060410 0.000000 4.762304 8.128455 2.638126 6.160629 4.779844 4.425457 3.616142 10.456498 5.182209 4.833502 9.394735 11.823042 7.054801 5.918178 6.437203 7.280932 2.189031 3.853132 12.955031 3.525272 1.104571 10.630236 10.217667 9.335079 9.778712 12.166475 11.813751 6.077183 6.924489 8.280527 2.544510 12.818236 13.142837 13.913036 3.835277 4.358924 3.828686 1.804338 0.000000 5.592804 9.258898 3.401857 7.037594 5.077193 4.852120 4.800359 11.624721 6.227199 5.805892 10.597466 13.046645 8.189489 6.936532 7.583452 8.475245 2.162915 4.566739 14.143388 2.866620 1.104445 11.659966 11.437305 10.672517 10.900268 13.335355 13.146384 6.989221 8.064394 9.519418 2.520971 14.045420 14.220378 15.135441 3.305487 3.835479 2.646575 1.783816 1.786027 0.000000 2.366751 7.714630 3.776719 2.792340 3.292070 5.971842 1.031346 9.956670 3.758734 4.612822 8.542027 11.008718 6.367199 5.872456 4.472957 5.766940 4.604675 4.769477 12.420916 5.213955 4.134082 10.319890 10.040747 8.263210 8.599166 11.079098 10.830296 6.669173 4.295816 6.477530 5.518061 12.541236 12.755462 13.187643 4.611250 5.901103 5.952759 3.410875 4.041802 5.095652 0.000000 2.367794 6.844882 2.158159 3.605160 3.017614 4.407331 1.031418 9.191602 3.139473 3.471790 7.897908 10.406242 5.558172 4.756818 4.240454 5.344772 3.040029 3.270376 11.717616 3.951224 2.766018 9.466241 9.163731 7.743315 8.094843 10.587355 10.326488 5.366057 4.501032 6.250423 3.845229 11.750087 11.978573 12.579721 3.657441 4.600313 4.745938 2.422917 2.608405 3.842658 1.751506 0.000000 0.5313055 0.1137236 0.0986800 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= 248 249 249 249 249 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 14878 NPrTT= 74423 LenC2= 11890 LenP2D= 36281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.01D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 243 245 245 245 245 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1372.68067395156 -1372.49179991129 0.188874040278 -1373.05801037681 -0.566210465520 -1372.91705850758 0.140951869228 -1373.37412987972 -0.457071372144 -1373.44178282971 -0.067652949986 -1373.45590453222 -0.014121702512 -1373.45783790452 -0.001933372297 -1373.45793588349 -0.000097978971 -1373.45795647385 -0.000020590364 -1373.45795927270 -0.000002798850 -1373.45808797167 -0.000128698963 -1373.45808787122 0.000000100447 -1373.45808832593 -0.000000454707 -1373.45808851398 -0.000000188053 -1373.45808857232 -0.000000058336 -1373.45808857715 -0.000000004834 -1373.45808857742 -0.000000000273 -1373.45808857747 -0.000000000052 -1373.45808857744 0.000000000034 -1373.45808858 20 1.370260092661e+03 -7.081788999712e+03 2.409442230175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80754648e+00 9.41085969e-01 -1.98926260e+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 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.069111817 0.055711127 -0.064898552 -0.012916271 0.027813178 0.015858848 0.026151372 -0.006101510 -0.021046767 0.011597627 -0.171762525 -0.001587974 -0.121148572 0.079843079 0.085014239 0.001251393 0.009182242 0.023529691 -0.015519073 0.008372129 -0.050195774 -0.002668539 0.000026286 0.004887106 0.040408813 0.006763469 0.009192320 0.012317610 -0.002994142 -0.003854717 0.026488411 -0.002288136 -0.009292520 -0.001138532 0.000891358 0.001476474 0.009517634 -0.003458745 0.001795721 -0.003623040 0.009842038 0.006542282 0.003281710 -0.006115726 -0.003086688 -0.007549519 -0.021031592 -0.008632049 -0.033436983 0.018590566 0.005279501 -0.012652864 0.004087610 0.011490623 0.005112487 0.000574897 -0.002080589 -0.019532969 0.003299164 0.001343689 0.010789758 -0.003362026 -0.005737114 0.002664114 0.000701794 0.006145842 -0.003357411 0.004567118 -0.003578073 -0.004966846 -0.004134369 -0.005573997 0.004403417 -0.008708594 0.000963108 0.002483289 -0.007441559 0.002398130 -0.002951278 -0.003438645 -0.007038349 0.001293111 0.003791132 0.001349245 -0.004547908 -0.005520677 -0.000427125 0.005431251 -0.000375573 0.000139590 0.001943454 0.002673767 0.008159782 -0.001877725 0.006327403 -0.002589509 0.002820459 0.002717199 0.005897607 0.006684616 -0.000068216 -0.003552554 -0.000105054 -0.004768492 -0.003535895 0.004745741 -0.003101153 0.002948612 -0.004556678 0.005680329 -0.004024107 -0.003182350 -0.004153058 -0.004768543 0.004922454 0.004718762 -0.001229538 -0.004329617 0.002604903 0.002532112 0.002572368 -0.000385226 0.004939669 0.004068324 0.000430414 0.004846246 0.171762525 0.025659172 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1373.55563284917 -1373.55567122224 -0.000038373068 -1373.55566917768 0.000002044561 -1373.55567146793 -0.000002290249 -1373.55567152787 -0.000000059943 -1373.55567156807 -0.000000040194 -1373.55567157426 -0.000000006195 -1373.55567157445 -0.000000000187 -1373.55567157450 -0.000000000048 -1373.55567157449 0.000000000004 -1373.55567157 10 1.367861700052e+03 -6.950022947080e+03 2.345351697008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.306922 -18.819155 -18.812002 -18.771544 -18.759973 -18.758610 -14.024276 -10.046348 -9.993423 -9.974353 -9.969612 -9.965802 -9.961000 -9.939038 -9.936979 -9.933228 -9.909102 -9.908761 -9.906206 -9.892809 -9.886611 -7.896954 -5.916361 -5.915677 -5.914262 -1.019123 -0.990086 -0.975686 -0.941658 -0.874201 -0.818775 -0.813923 -0.746006 -0.738272 -0.718103 -0.713811 -0.673952 -0.635216 -0.633557 -0.614393 -0.590535 -0.566877 -0.554107 -0.536401 -0.514727 -0.506546 -0.481083 -0.473582 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2.818570 2.858630 2.757523 2.873126 2.846151 2.993743 3.045085 3.187150 4.393580 3.002086 4.691586 5.095797 5.348599 5.369055 13.815733 13.884862 13.867285 29.747853 57.409358 57.411099 57.413399 57.409473 57.402439 57.406415 57.402379 57.378375 57.389709 57.392615 57.376015 57.396136 57.397936 57.385997 80.075680 105.856487 105.852556 105.848702 105.841199 105.839943 495.410198 1.367861700052D+03 PT7683.200S 2017-05-18T04:03:16.000+02:00 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 S O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1.105417 -0.239059 -0.231440 -0.552996 -0.542915 -0.195852 -0.815405 -0.386721 -0.349219 0.502090 -0.315384 -0.349929 0.405807 -0.535279 -0.220561 -0.373046 0.037165 0.129386 -0.690527 -0.707746 -0.704389 0.217863 0.210270 0.208390 0.211048 0.200554 0.196443 0.281509 0.279722 0.269910 0.222156 0.214658 0.215096 0.221319 0.208132 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|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 0.74104 1.22737 0.97792 1.00492 1.14298 0.59863 1.79776 1.79718 1.79532 0.20932 0.20849 0.20935 0.70584 0.70749 0.67893 0.48810 0.35928 0.40559 1.13234 0.85933 0.94604 0.90825 0.96150 1.17721 1.28968 0.15390 0.37296 0.45232 1.13239 0.85929 0.94446 0.91601 1.00303 1.21103 1.20305 0.19920 0.42837 0.43208 1.13285 0.85890 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-0.253518 -0.328903 -0.546867 -0.525894 -0.240380 -0.736829 -0.382034 -0.216698 0.345972 -0.296787 -0.342346 0.386038 -0.504498 -0.227334 -0.349256 0.044479 0.213311 -0.684940 -0.686507 -0.720771 0.215150 0.214273 0.209862 0.211196 0.195077 0.195085 0.300005 0.303515 0.266068 0.239372 0.213384 0.213972 0.220270 0.268598 0.250588 0.207065 0.223001 0.229201 0.229043 0.333667 0.370878 0.00000 1.22279565e+00 8.81349387e-01 -1.03173280e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1080 2.2402 -2.6224 4.6428 -97.3887 -146.3983 -135.4523 -20.2119 8.9281 -2.6691 29.0244 -19.9852 -9.0392 -20.2119 8.9281 -2.6691 35.0713 -2.5449 125.4970 20.8113 33.4101 -14.4744 -7.6523 -13.2564 32.3874 -0.8608 -10546.0485 -2241.1665 -725.7765 -209.6115 -77.1389 -78.9292 -253.2018 -225.0095 -187.9909 -2234.9523 -1972.3847 -465.7131 -19.1865 -71.8790 40.1760 0 -1373.5556716 6.176E-9 2.541E-5 21.578927,-14.8585206,-6.7204063,-15.0270747,6.6377969,-1.9843873 C01 [X(C14H21N1O5S1)] 1.2227957 0.8813494 -1.0317328 @ -0.000038765 0.000000295 0.000118197 -0.000033743 0.000032202 -0.000022474 -0.000063336 0.000049834 -0.000014528 0.000003147 -0.000004236 -0.000000808 0.000037303 -0.000024587 -0.000041218 -0.000004583 -0.000051994 -0.000032852 -0.000068086 0.000027176 -0.000102798 -0.000010867 0.000001074 0.000006490 -0.000007082 0.000046505 0.000000046 0.000002934 -0.000047789 -0.000028336 0.000031292 -0.000032153 0.000005980 0.000001910 0.000005079 0.000000076 0.000030011 0.000023192 0.000018074 -0.000011574 0.000015855 -0.000001185 0.000016130 -0.000026959 -0.000004185 -0.000015912 -0.000016204 -0.000009512 0.000089337 -0.000042960 -0.000002808 -0.000000795 0.000042055 0.000066192 0.000002067 0.000001293 -0.000001130 -0.000015515 0.000005051 0.000001588 -0.000023656 -0.000023825 0.000001753 0.000000072 0.000001271 0.000006028 -0.000000996 0.000008761 -0.000003397 -0.000004498 0.000010040 -0.000007633 -0.000002605 -0.000000064 -0.000001850 0.000000438 -0.000000592 0.000002798 -0.000000210 -0.000001455 -0.000007099 0.000006566 0.000000910 0.000012479 0.000000480 -0.000000652 -0.000000402 0.000007830 0.000000219 -0.000001090 -0.000003966 0.000006103 0.000011141 0.000002021 0.000010283 -0.000001004 0.000001417 0.000005679 0.000006450 0.000007767 0.000003801 0.000000125 -0.000004021 -0.000016696 0.000001705 0.000005947 -0.000003303 0.000009277 -0.000003678 0.000000621 -0.000000043 0.000007378 -0.000004939 -0.000005249 -0.000005480 0.000002061 -0.000011445 0.000005218 0.000005216 0.000002142 0.000028930 0.000000910 0.000006214 0.000031173 -0.000007078 0.000024290 294.2184999999998 AuxInfo=1/0/N:19,20,21,12,8,16,15,11,14,17,13,10,9,18,7,6,4,5,2,3,1/E:(2,3)(17,18)/CRV:6.3,7.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:42SOOO1O1O1NCC3C3CCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s1;s9;s2s8;s8;s2;s10s13;s9;s13s15;s3;s3s6s10;s12;s17;s17;s8;s8;s11;s11;s12;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000052939 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H21NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2184999999998 0 1 AuxInfo=1/0/N:19,20,21,12,8,16,15,11,14,17,13,10,9,18,7,6,4,5,2,3,1/E:(2,3)(17,18)/CRV:6.3,7.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:42SOOO1O1O1NCC3C3CCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s1;s9;s2s8;s8;s2;s10s13;s9;s13s15;s3;s3s6s10;s12;s17;s17;s8;s8;s11;s11;s12;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7670.inp" -scrdir="/scratch/" chk=000052939-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052939 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000060 0.092614 0.026374 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.007715e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1863.2538531930 260 600 260 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2184999999998 AuxInfo=1/0/N:19,20,21,12,8,16,15,11,14,17,13,10,9,18,7,6,4,5,2,3,1/E:(2,3)(17,18)/CRV:6.3,7.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:42SOOO1O1O1NCC3C3CCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s1;s9;s2s8;s8;s2;s10s13;s9;s13s15;s3;s3s6s10;s12;s17;s17;s8;s8;s11;s11;s12;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.088567 0.000000 3.027498 5.986864 0.000000 1.628808 6.643570 4.639970 0.000000 1.627357 6.861809 2.956998 2.791376 0.000000 4.638447 5.011561 2.328530 6.155026 4.392876 0.000000 1.817005 6.774035 2.909498 2.713348 2.897699 5.020297 0.000000 8.369898 2.421978 8.397013 8.701416 9.188315 7.268870 9.058624 0.000000 1.904398 4.192807 2.957350 2.838798 2.920722 3.723207 2.870462 6.508150 0.000000 2.962341 3.689496 2.411968 4.191735 3.485882 2.431215 3.612698 6.110332 1.419706 0.000000 6.946284 1.481612 7.284095 7.195510 7.852202 6.463778 7.678187 1.528669 5.125916 4.929624 0.000000 9.459667 3.819562 9.780330 9.578349 10.364132 8.768777 10.171679 1.546973 7.665502 7.449388 2.547905 0.000000 4.698368 1.391573 4.837958 5.292402 5.528903 4.253795 5.435783 3.731583 2.804828 2.466203 2.465678 4.998933 0.000000 4.234888 2.371809 3.637319 5.234692 4.810725 2.846671 4.868998 4.781949 2.420936 1.412610 3.736098 6.186547 1.415902 0.000000 2.764100 3.747264 4.337712 2.921479 3.973064 4.880507 3.733852 5.802914 1.402028 2.466997 4.311788 6.766566 2.439405 2.813267 0.000000 4.113676 2.489506 5.123616 4.305273 5.188026 5.104569 4.963936 4.402704 2.435895 2.859073 2.903353 5.365023 1.418171 2.453687 1.409685 0.000000 4.214646 7.276907 1.522205 5.819863 3.683313 2.785548 3.950865 9.657439 4.437268 3.814860 8.640480 11.093593 6.220219 4.920990 5.832210 6.608048 0.000000 3.452197 4.826071 1.389485 4.977252 3.446253 1.253894 3.799035 7.215606 2.617780 1.502205 6.194911 8.645092 3.792467 2.462946 3.888113 4.356543 2.477119 0.000000 10.867739 4.987995 10.952640 11.067350 11.704891 9.732670 11.552279 2.566421 9.033368 8.676598 3.924798 1.543541 6.284922 7.340878 8.221284 6.812556 12.188951 9.758096 0.000000 4.443037 7.835264 2.484403 5.975688 3.364458 3.228338 4.672284 10.203093 4.888085 4.371231 9.178019 11.628254 6.765248 5.494950 6.267504 7.099759 1.534204 3.111921 12.726242 0.000000 4.558755 8.323603 2.427839 6.019889 4.212067 4.206401 3.743133 10.706584 5.164754 4.822845 9.622684 12.096797 7.204357 6.006288 6.504651 7.420930 1.530041 3.702522 13.241124 2.569730 0.000000 8.571236 2.640683 8.451011 8.999272 9.208729 7.078614 9.392029 1.106563 6.712922 6.187431 2.159441 2.187477 3.958782 4.831573 6.135820 4.786122 9.624113 7.179829 2.802516 10.042867 10.787787 0.000000 8.624682 2.630467 8.344921 9.078548 9.475731 7.181376 9.117074 1.106731 6.734762 6.199252 2.159721 2.187622 3.964502 4.837810 6.159836 4.800653 9.552479 7.186895 2.811069 10.229319 10.553482 1.778393 0.000000 6.905732 2.123642 7.410723 7.028652 8.002771 6.887117 7.453447 2.189647 5.156303 5.136265 1.109861 2.816177 2.761317 4.080227 4.214281 2.861280 8.828234 6.465055 4.253668 9.491380 9.662584 3.094222 2.526780 0.000000 6.830811 2.123579 7.518380 6.921799 7.670620 6.761572 7.784988 2.189018 5.118722 5.108981 1.109790 2.825658 2.741569 4.058310 4.174513 2.832825 8.892249 6.442330 4.253944 9.272360 9.908414 2.517385 3.093675 1.806009 0.000000 9.405688 4.131453 9.994610 9.397947 10.264844 9.034033 10.279966 2.184782 7.690240 7.603988 2.776742 1.109239 5.165117 6.419374 6.701201 5.344233 11.333157 8.863914 2.179350 11.748987 12.364840 2.545149 3.101724 3.139960 2.597129 0.000000 9.464416 4.129363 9.911074 9.485854 10.513614 9.117519 10.039392 2.184351 7.718371 7.620091 2.784445 1.109107 5.176496 6.429147 6.734148 5.367857 11.277320 8.874507 2.180007 11.913554 12.166892 3.101268 2.538048 2.594705 3.167768 1.776696 0.000000 5.121682 2.569675 3.922209 6.246832 5.502288 2.505885 5.644098 4.784405 3.414641 2.165764 4.048882 6.289914 2.175264 1.093716 3.906902 3.442319 4.974097 2.616288 7.263641 5.564056 6.166558 4.688575 4.690882 4.525278 4.506302 6.629788 6.633923 0.000000 2.777413 4.665461 5.004199 2.303792 4.107891 5.832843 3.775440 6.518886 2.155014 3.445330 4.993703 7.309487 3.443009 3.908285 1.095613 2.187718 6.463814 4.769251 8.815577 6.831350 6.976611 6.912184 6.946172 4.773379 4.722770 7.143653 7.189047 5.001828 0.000000 4.922131 2.790980 6.191395 4.801265 6.062621 6.174735 5.765187 4.125151 3.420092 3.951759 2.606400 4.804082 2.196925 3.453895 2.164857 1.092846 7.685383 5.449290 6.320218 8.163089 8.452693 4.642293 4.655711 2.373822 2.351631 4.676138 4.702257 4.358551 2.510633 0.000000 5.082457 7.187196 2.113361 6.704759 4.643950 2.468523 4.788530 9.488348 4.961050 4.061385 8.613471 10.973714 6.291196 4.916543 6.316626 6.894845 1.105537 2.600585 11.964410 2.187870 2.189289 9.412397 9.286601 8.848352 8.966405 11.296016 11.194944 4.732687 7.071119 7.982345 0.000000 11.117364 5.141047 10.967596 11.415572 11.984650 9.720596 11.651408 2.832327 9.249909 8.792629 4.253100 2.198045 6.476034 7.429683 8.525953 7.123820 12.161076 9.790942 1.105955 12.801854 13.173230 3.163038 2.625484 4.477227 4.820239 3.106422 2.545199 7.254334 9.182982 6.721816 11.859588 0.000000 11.064736 5.140139 11.040658 11.340161 11.763300 9.638850 11.857953 2.830491 9.223848 8.775856 4.246007 2.197597 6.464373 7.418385 8.497647 7.103813 12.210149 9.778356 1.105913 12.645049 13.354295 2.614242 3.174010 4.813832 4.462324 2.544908 3.106551 7.247546 9.145371 6.701727 11.952465 1.785880 0.000000 11.657938 5.935281 11.913500 11.739312 12.543839 10.770165 12.355650 3.530372 9.864261 9.606651 4.741780 2.200336 7.174589 8.304868 8.956502 7.559474 13.186146 10.745384 1.104924 13.717977 14.211052 3.818772 3.825773 4.942421 4.946208 2.522547 2.524512 8.293746 9.458406 6.949087 12.996742 1.786724 1.786713 0.000000 3.792830 7.976598 2.674353 5.205780 2.510599 3.840399 4.197906 10.364276 4.600519 4.403939 9.227697 11.722321 6.798400 5.659483 5.928228 6.917333 2.176659 3.426299 12.905552 1.103043 2.860356 10.244297 10.481871 9.498465 9.218430 11.759722 11.973283 5.925158 6.339425 7.934347 3.094306 13.054694 12.855187 13.854271 0.000000 4.724758 7.340718 2.797814 6.246448 3.618590 2.705422 5.248633 9.639886 4.841242 4.145574 8.700020 11.080461 6.373802 5.089631 6.164782 6.840302 2.186852 2.903272 12.117817 1.102146 3.520290 9.378401 9.703661 9.130015 8.762708 11.177751 11.455876 5.046773 6.824736 7.900076 2.477743 12.222076 11.957380 13.122191 1.791599 0.000000 5.433982 8.864472 3.445571 6.925627 4.289111 4.080588 5.519663 11.212950 5.981242 5.447450 10.231543 12.659206 7.832395 6.531942 7.364359 8.199940 2.169434 4.124870 13.718877 1.105535 2.793248 11.022502 11.204167 10.555661 10.344543 12.798425 12.959542 6.517222 7.906289 9.265946 2.588424 13.766381 13.610974 14.726532 1.801023 1.788112 0.000000 4.057527 8.626942 2.729716 5.379648 3.662937 4.799685 3.236714 11.034956 5.052770 5.007423 9.846450 12.366420 7.405375 6.316572 6.344155 7.419194 2.184735 4.097672 13.590903 2.786574 1.104987 11.147423 10.968219 9.845958 10.036196 12.556484 12.404774 6.643228 6.655161 8.406956 3.109294 13.592431 13.728909 14.522730 2.635239 3.823205 3.060411 0.000000 4.762304 8.128455 2.638126 6.160629 4.779845 4.425457 3.616142 10.456497 5.182209 4.833502 9.394735 11.823042 7.054801 5.918179 6.437202 7.280932 2.189031 3.853132 12.955031 3.525273 1.104572 10.630236 10.217667 9.335079 9.778712 12.166475 11.813751 6.077183 6.924489 8.280527 2.544511 12.818236 13.142837 13.913036 3.835277 4.358923 3.828687 1.804339 0.000000 5.592804 9.258898 3.401856 7.037594 5.077194 4.852120 4.800359 11.624721 6.227200 5.805892 10.597465 13.046645 8.189489 6.936533 7.583452 8.475246 2.162915 4.566739 14.143388 2.866621 1.104445 11.659965 11.437304 10.672516 10.900268 13.335355 13.146384 6.989221 8.064394 9.519418 2.520971 14.045420 14.220378 15.135441 3.305487 3.835479 2.646575 1.783816 1.786027 0.000000 2.366750 7.714630 3.776719 2.792339 3.292070 5.971842 1.031345 9.956669 3.758734 4.612822 8.542027 11.008718 6.367199 5.872456 4.472956 5.766939 4.604676 4.769477 12.420916 5.213955 4.134083 10.319889 10.040747 8.263210 8.599166 11.079098 10.830296 6.669173 4.295815 6.477529 5.518061 12.541236 12.755462 13.187642 4.611251 5.901103 5.952760 3.410875 4.041803 5.095653 0.000000 2.367795 6.844883 2.158158 3.605160 3.017615 4.407331 1.031419 9.191602 3.139473 3.471790 7.897908 10.406242 5.558172 4.756819 4.240454 5.344773 3.040029 3.270376 11.717616 3.951224 2.766017 9.466242 9.163731 7.743315 8.094843 10.587356 10.326488 5.366057 4.501032 6.250423 3.845228 11.750088 11.978573 12.579721 3.657442 4.600312 4.745938 2.422917 2.608404 3.842658 1.751507 0.000000 C14H21NO5S 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 0 294.2184999999998 AuxInfo=1/0/N:19,20,21,12,8,16,15,11,14,17,13,10,9,18,7,6,4,5,2,3,1/E:(2,3)(17,18)/CRV:6.3,7.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:42SOOO1O1O1NCC3C3CCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s1;s9;s2s8;s8;s2;s10s13;s9;s13s15;s3;s3s6s10;s12;s17;s17;s8;s8;s11;s11;s12;s12;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5313055 0.1137236 0.0986800 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= 14878 NPrTT= 74423 LenC2= 11890 LenP2D= 36281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.01D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 246 246 246 246 246 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1372.75676674905 -1372.14748727476 0.609279474282 -1372.83734926576 -0.689861990995 -1373.29746858635 -0.460119320591 -1373.51715062573 -0.219682039379 -1373.52275890601 -0.005608280280 -1373.55190960603 -0.029150700024 -1373.55522187407 -0.003312268039 -1373.55549533296 -0.000273458887 -1373.55554042283 -0.000045089869 -1373.55554829722 -0.000007874389 -1373.55570134841 -0.000153051191 -1373.55569822261 0.000003125798 -1373.55570196264 -0.000003740031 -1373.55570187530 0.000000087341 -1373.55570205226 -0.000000176963 -1373.55570207197 -0.000000019710 -1373.55570207371 -0.000000001733 -1373.55570207392 -0.000000000217 -1373.55570207396 -0.000000000034 -1373.55570207392 0.000000000042 -1373.55570207 21 1.367861599549e+03 -6.950022707810e+03 2.345351552993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541602. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 4.64D+02 1.00D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 2.52D+02 2.29D+00. 126 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 9.73D-01 1.18D-01. 126 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 5.66D-04 1.71D-03. 82 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.13D-07 2.82D-05. 11 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 9.25D-12 2.35D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.53D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 600 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.503 1.798 201.074 -2.117 5.679 136.432 454.249 2.580 437.400 11.846 27.326 268.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3482.300S 2017-05-18T04:17:59.000+02:00 -88.30693 -18.81916 -18.81201 -18.77154 -18.76000 -18.75863 -14.02427 -10.04634 -9.99342 -9.97435 -9.96961 -9.96580 -9.96099 -9.93904 -9.93698 -9.93323 -9.90910 -9.90876 -9.90620 -9.89281 -9.88661 -7.89696 -5.91637 -5.91569 -5.91427 -1.01912 -0.99009 -0.97569 -0.94166 -0.87421 -0.81877 -0.81392 -0.74600 -0.73827 -0.71810 -0.71381 -0.67395 -0.63522 -0.63356 -0.61439 -0.59053 -0.56687 -0.55410 -0.53640 -0.51472 -0.50654 -0.48108 -0.47358 -0.46507 -0.45376 -0.44834 -0.44152 -0.42530 -0.41641 -0.41003 -0.40687 -0.40231 -0.39422 -0.39039 -0.38530 -0.37965 -0.36565 -0.36251 -0.35960 -0.35444 -0.34967 -0.33520 -0.32771 -0.32471 -0.31730 -0.30634 -0.30570 -0.30278 -0.29761 -0.29524 -0.27355 -0.26119 -0.25998 -0.24897 -0.24325 -0.24038 -0.23539 -0.22334 -0.21930 -0.10284 -0.08113 -0.06796 -0.02501 -0.01308 -0.00666 0.02338 0.03151 0.04533 0.06218 0.07059 0.07365 0.08667 0.08937 0.09639 0.10541 0.11493 0.11807 0.12452 0.12881 0.13169 0.13588 0.13807 0.14843 0.15336 0.15621 0.16132 0.16721 0.16742 0.17009 0.17375 0.17850 0.18790 0.19141 0.19689 0.20950 0.21312 0.21935 0.22369 0.22455 0.23902 0.24219 0.25349 0.25915 0.26275 0.26573 0.27337 0.28022 0.28455 0.28642 0.29221 0.29310 0.30255 0.30924 0.31896 0.32210 0.32849 0.33435 0.33671 0.34483 0.35111 0.35910 0.36306 0.37069 0.37904 0.38162 0.38744 0.39722 0.39981 0.41138 0.41659 0.41950 0.43933 0.44579 0.44925 0.45324 0.45932 0.46560 0.47533 0.49422 0.49801 0.49884 0.51377 0.52459 0.54111 0.56266 0.57699 0.58257 0.59699 0.61746 0.63602 0.64236 0.65445 0.66874 0.69965 0.71984 0.73835 0.74868 0.76294 0.78903 0.79569 0.81492 0.81867 0.82041 0.83230 0.83959 0.85293 0.86817 0.88029 0.88613 0.90704 0.92213 0.92731 0.95311 0.95444 0.97179 0.97733 0.97986 1.00210 1.00914 1.01984 1.02865 1.05119 1.06381 1.06966 1.07473 1.08576 1.09105 1.10533 1.11145 1.12009 1.12446 1.13943 1.15135 1.15495 1.16664 1.19838 1.21018 1.22424 1.23727 1.24708 1.26909 1.33149 1.33868 1.40584 1.42751 1.45781 1.57578 1.67440 1.76779 1.80301 5.06264 5.07332 5.12618 7.39241 22.25348 22.47370 22.47893 22.48652 22.54311 22.56045 22.58535 22.61525 22.62794 22.63012 22.65254 22.66149 22.70055 22.76684 31.40681 41.42507 41.46270 41.50964 41.54490 41.55584 191.63300 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 S O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.944461 -0.253522 -0.328995 -0.546808 -0.525862 -0.240372 -0.736730 -0.382013 -0.217175 0.346286 -0.296871 -0.342348 0.386039 -0.504326 -0.227371 -0.349257 0.044518 0.213324 -0.684931 -0.686367 -0.720877 0.215146 0.214273 0.209885 0.211220 0.195077 0.195088 0.299957 0.303556 0.266068 0.239366 0.213378 0.213972 0.220264 0.268555 0.250568 0.207021 0.223015 0.229220 0.229044 0.333657 0.370867 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O O N C C C C C C C C C C C C C C 0.944461 -0.253522 -0.328995 -0.546808 -0.525862 -0.240372 -0.032206 0.047406 -0.217175 0.346286 0.124234 0.047817 0.386039 -0.204369 0.076186 -0.083189 0.283884 0.213324 -0.037317 0.039777 -0.039598 0.00000 1.16299871e+00 -5.86075405e-01 1.28074528e+00 3.00503212e+02 1.79821634e+00 2.01073554e+02 -2.11714654e+00 5.67931106e+00 1.36431716e+02 -4.7979 -1.7944 -0.0015 -0.0009 0.0007 4.3879 15.0945 29.8597 49.2097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5034 29.7846 49.2079 62.3147 67.2749 75.3475 85.0373 100.5183 113.2653 119.5714 145.8626 153.0719 164.8613 167.5315 185.5565 194.4591 209.1325 225.3982 230.8724 238.4189 247.5992 260.6470 270.8562 315.3923 330.5707 357.3700 378.0687 380.6284 392.6930 397.2765 423.4028 435.4248 463.5685 475.4050 483.8174 544.7274 585.3847 613.5362 658.1353 699.2293 745.1761 746.5920 759.5857 776.9810 789.5057 814.0390 815.2615 842.8490 865.9734 896.3262 908.4122 921.2390 930.6784 933.8557 941.9200 946.0528 974.2383 982.4184 991.1372 1041.4884 1071.1505 1083.5996 1088.8448 1104.5228 1125.0661 1145.5986 1149.0136 1159.1617 1184.7932 1198.3135 1215.1620 1239.4135 1266.9694 1276.8572 1284.9093 1288.2641 1324.7178 1331.2970 1348.3135 1375.1493 1384.3034 1393.6421 1397.2212 1399.5594 1407.6194 1455.3059 1455.8071 1469.0096 1470.7350 1474.0524 1476.4479 1478.4728 1482.5126 1491.8193 1492.2194 1504.9074 1566.0287 1606.9546 1615.2603 2953.6988 2968.7086 2978.8065 2986.5131 2995.7433 2998.4943 3011.5352 3014.9468 3032.2669 3063.5067 3077.5611 3079.5044 3087.1547 3089.8891 3094.9112 3114.0763 3143.5078 3173.2466 3176.6748 3380.4969 3557.8750 3.9091 4.8566 4.2426 1.8224 4.1411 3.2530 4.9912 4.5734 4.8536 3.8693 2.2446 5.4085 4.9879 3.1166 3.8208 1.2626 3.1396 2.8486 1.1608 5.3525 2.3006 1.3109 4.0090 5.0324 5.1859 3.5703 3.6725 3.5809 3.4997 2.9689 5.0797 4.1882 2.9194 4.9166 3.5584 4.0543 4.5682 6.9126 7.5713 4.5246 1.1060 4.0741 5.6785 2.4034 3.5503 1.5318 2.5903 1.3957 4.6041 2.5749 1.9276 7.2067 1.5930 1.2883 1.1541 1.3361 5.6508 1.3452 6.6903 3.3823 1.5431 2.1873 1.9294 1.7684 2.6204 1.4546 1.6650 2.0291 1.9385 2.4752 1.3634 1.9815 1.8461 1.3669 1.1769 1.0608 1.3124 1.5356 1.4676 1.8507 1.2574 1.6792 1.9006 1.2422 4.0205 2.5974 1.0851 1.0457 1.0825 1.0715 1.0511 1.0416 1.0775 1.0950 1.0513 1.0924 6.4465 7.2349 10.8002 1.0552 1.0592 1.0362 1.0358 1.0366 1.0594 1.1013 1.1060 1.0869 1.1044 1.1016 1.0995 1.0988 1.1009 1.0979 1.1013 1.0901 1.0919 1.0939 1.0402 1.1019 0.0005 0.0025 0.0061 0.0042 0.0110 0.0109 0.0213 0.0272 0.0367 0.0326 0.0281 0.0747 0.0799 0.0515 0.0775 0.0281 0.0809 0.0853 0.0365 0.1793 0.0831 0.0525 0.1733 0.2949 0.3339 0.2687 0.3093 0.3057 0.3180 0.2761 0.5365 0.4678 0.3696 0.6547 0.4908 0.7088 0.9223 1.5331 1.9322 1.3034 0.3619 1.3380 1.9303 0.8549 1.3038 0.5981 1.0144 0.5842 2.0343 1.2188 0.9372 3.6035 0.8129 0.6620 0.6033 0.7046 3.1600 0.7649 3.8723 2.1616 1.0432 1.5132 1.3477 1.2711 1.9542 1.1248 1.2951 1.6064 1.6032 2.0941 1.1862 1.7934 1.7460 1.3130 1.1448 1.0373 1.3570 1.6036 1.5719 2.0620 1.4197 1.9216 2.1861 1.4336 4.6935 3.2412 1.3550 1.3296 1.3796 1.3717 1.3499 1.3415 1.3952 1.4359 1.3792 1.4576 9.3147 11.0076 16.6022 5.4242 5.4999 5.4173 5.4432 5.4811 5.6120 5.8848 5.9231 5.8883 6.1068 6.1473 6.1433 6.1698 6.1927 6.1958 6.2924 6.3468 6.4777 6.5041 7.0038 8.2183 2.1172 0.3316 0.3817 1.4645 1.6221 0.5747 3.4083 0.3836 0.8878 1.9817 1.7119 0.6825 1.5282 2.5760 6.3265 0.2678 4.9373 2.0239 0.3432 4.8075 18.0310 1.1316 6.2100 8.4547 15.6857 7.1504 21.0925 7.7550 2.9110 15.6924 66.6865 14.1990 1.0537 22.8888 108.1591 28.1455 22.2240 1.9765 4.1150 2.9634 12.0983 2.4032 12.5626 46.6962 81.9345 25.0548 29.4133 33.9541 17.6615 5.6801 49.1798 93.1234 26.5549 1.1073 0.7674 3.1719 259.8106 8.4172 32.9176 42.5432 77.0606 2.7559 162.2872 14.9666 3.4814 2.6545 16.4283 10.8351 27.0342 38.4724 0.0587 315.0870 317.2776 61.8026 0.3294 0.1488 7.9869 1.6706 0.1719 50.4238 36.2422 2.1458 3.9899 30.7083 67.1443 43.4314 5.2949 7.2953 1.0797 0.0929 17.2814 13.4441 10.2941 14.7741 34.8346 17.4208 152.3361 53.5599 137.7543 21.8869 36.2211 35.7526 14.9357 21.4228 32.9246 24.3166 2.3700 7.6931 13.3919 98.9389 48.2106 12.1021 23.5230 43.0809 9.2590 7.1083 2.6000 14.4479 31.7922 63.1040 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.03 0.01 0.00 0.05 -0.03 0.02 -0.02 0.01 -0.01 0.04 -0.02 0.02 0.03 0.04 -0.06 0.20 -0.01 -0.01 0.03 0.01 0.01 -0.03 0.00 -0.02 0.03 0.00 -0.02 0.07 0.00 0.00 -0.02 0.00 0.01 -0.10 0.00 -0.01 0.04 0.01 -0.01 0.08 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.03 -0.07 0.01 -0.02 0.10 0.01 0.02 -0.12 0.13 -0.08 -0.13 -0.13 0.14 -0.23 -0.02 -0.02 -0.01 0.04 0.04 0.00 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