Gaussian 09 GINC-KIMIK2031 CBGUSER 000125151 EM64L-G09RevD.01 18-Jul-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 246.15409999999986 0 1 AuxInfo=1/0/N:18,19,15,16,14,17,8,9,10,11,6,7,12,13,5,4,1,2,3/CRV:3.3,4.3,9.3,10.3,13.3,14.3/rA:40OOOONCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s7;s8;s9s10;s2s10;s3s11;s5;s12;s13s15;s4s14;s2;s3;s6;s7;s8;s8;s9;s9;s5;s14;s14;s1;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19529.inp" -scrdir="/scratch/" chk=000125151.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 000125151 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 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 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 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 14 14 14 15 15 16 17 17 18 18 18 19 19 19 7 29 12 18 13 19 17 40 6 14 26 7 8 20 9 21 10 22 23 11 24 25 11 12 13 15 16 17 27 28 16 30 31 32 33 34 35 36 37 38 39 1.4299 0.9724 1.3646 1.4253 1.3649 1.425 1.4216 0.9723 1.4652 1.4535 1.0196 1.5344 1.5368 1.0989 1.5318 1.0926 1.5093 1.0977 1.0976 1.5108 1.0971 1.0961 1.4063 1.4037 1.4041 1.3944 1.3943 1.5204 1.0938 1.0972 1.3912 1.0867 1.0867 1.0952 1.0953 1.0934 1.0939 1.0946 1.094 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 13 17 6 6 14 5 5 5 7 7 8 1 1 1 6 6 9 6 6 6 10 10 22 7 7 7 11 11 24 8 8 11 9 9 10 2 2 10 3 3 11 5 5 5 17 17 27 12 12 16 13 13 15 4 4 4 14 14 32 2 2 2 34 34 35 3 3 3 37 37 38 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 29 18 19 40 14 26 26 7 8 20 8 20 20 6 9 21 9 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 12 12 10 13 13 10 15 15 11 16 16 17 27 28 27 28 28 16 30 30 15 31 31 14 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 107.5532 116.9423 116.9337 107.0493 110.6422 109.6786 109.9936 111.7624 110.4426 108.1657 110.7523 109.0674 106.4639 109.6408 108.2691 103.3712 112.7698 113.1944 109.0845 114.1943 109.3291 108.2669 110.4287 107.5632 106.759 113.8874 108.7027 108.7422 109.1656 107.9023 108.3053 121.7409 118.8338 119.3709 121.9576 118.6772 119.3208 120.9698 118.3217 120.7078 120.8953 118.3774 120.7269 110.6785 112.7611 111.39 105.2177 109.299 107.2351 119.9301 120.46 119.6099 119.9253 120.4517 119.623 108.7449 108.2924 108.5113 111.1323 111.1638 108.9158 108.2289 111.4237 110.1415 108.5812 108.5585 109.8336 111.6159 109.9964 108.2459 109.7481 108.6033 108.5574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 29 29 29 18 18 12 12 12 19 19 13 13 13 40 40 40 14 14 14 26 26 26 6 6 6 26 26 26 5 5 5 8 8 8 20 20 20 5 5 5 7 7 7 20 20 20 1 1 1 6 6 6 21 21 21 6 6 22 22 23 23 7 7 24 24 25 25 8 8 12 12 8 8 11 11 9 9 10 10 2 2 10 10 3 3 11 11 5 5 5 27 27 27 28 28 28 12 12 30 30 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 7 7 7 12 12 18 18 18 13 13 19 19 19 17 17 17 6 6 6 6 6 6 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 6 9 21 10 15 34 35 36 11 16 37 38 39 14 32 33 7 8 20 7 8 20 17 27 28 17 27 28 1 9 21 1 9 21 1 9 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 11 12 11 12 11 12 10 13 10 13 10 13 9 13 9 13 2 15 2 15 3 16 3 16 16 30 16 30 15 31 15 31 4 32 33 4 32 33 4 32 33 13 31 13 31 -57.9297 178.6643 63.0455 -89.9964 89.7176 173.53 54.2149 -67.9341 -90.0039 89.7576 51.3681 -70.702 170.8365 179.9806 -59.1448 58.9376 -55.7851 -179.5623 64.2937 -177.3026 58.9202 -57.2238 -178.2319 64.2121 -56.4134 -56.9003 -174.4563 64.9182 172.9933 -66.291 58.155 -63.4041 57.3116 -178.2423 53.4446 174.1603 -61.3936 79.7016 -44.5695 -160.5182 -44.6568 -168.9278 75.1235 -163.0982 72.6308 -43.3179 79.295 -42.6429 -160.3546 -42.2015 -164.1394 78.149 -168.8714 69.1908 -48.5209 18.6933 -164.0047 142.3743 -40.3237 -101.4814 75.8206 15.2498 -167.1908 136.9317 -45.5089 -105.5712 71.9882 -3.5148 178.941 179.1973 1.6531 1.1157 -178.5915 178.4829 -1.2243 0.9667 -178.7892 178.5919 -1.1641 -179.4438 0.5273 0.2709 -179.7579 -179.5508 0.4648 0.2111 -179.7732 179.2639 60.1524 -61.336 -58.6474 -177.7589 60.7527 56.225 -62.8865 175.6251 0.2419 -179.7737 -179.7296 0.2549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 240 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= 61887 LenC2= 11003 LenP2D= 35281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.72D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00192 0.00375 0.00398 0.00510 0.00569 0.00779 0.01022 0.01226 0.01298 0.01328 0.01387 0.01603 0.01791 0.02026 0.02118 0.02159 0.02188 0.02246 0.02293 0.02478 0.02738 0.03840 0.03936 0.04496 0.04815 0.04892 0.05405 0.05551 0.05634 0.05700 0.05859 0.06159 0.06894 0.07067 0.09105 0.09363 0.09617 0.09763 0.09924 0.10076 0.10174 0.10634 0.10673 0.11071 0.12342 0.12659 0.12893 0.13505 0.14842 0.15575 0.15723 0.15829 0.15945 0.16004 0.16045 0.16096 0.16164 0.16267 0.16883 0.17448 0.19370 0.19890 0.21137 0.22238 0.22422 0.24206 0.24248 0.24574 0.25242 0.25613 0.27585 0.28128 0.28522 0.29740 0.30356 0.30631 0.31063 0.32852 0.33727 0.33797 0.33906 0.33961 0.34054 0.34068 0.34211 0.34253 0.34279 0.34308 0.34373 0.34434 0.34458 0.34507 0.34640 0.34997 0.35274 0.35490 0.36797 0.39225 0.39775 0.40389 0.41345 0.42108 0.42459 0.43316 0.44312 0.44437 0.46337 0.46882 0.47872 0.49243 0.52866 0.52926 0.58140 RFO step: Lambda=-5.48441812D-09. 1 2 0.00090026 0.00000062 0.00000048 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.80234 1.87434 2.69899 2.78343 2.66695 2.76318 2.78300 1.86985 2.79446 2.78804 1.94045 2.93506 2.91309 2.11809 2.89803 2.09941 2.87097 2.09048 2.09451 2.87031 2.08880 2.08992 2.67392 2.68804 2.69247 2.65589 2.67068 2.89636 2.08884 2.10966 2.66986 2.06904 2.06645 2.10332 2.09586 2.08151 2.09459 2.09384 2.09369 2.09354 2.07915 1.89218 1.98690 2.04955 1.91072 2.03238 1.95990 1.97101 1.91906 1.94561 1.93427 1.90539 1.88253 1.87531 1.91543 1.87231 1.90247 1.96737 1.90880 1.89624 1.97194 1.93402 1.87064 1.91482 1.90181 1.86688 2.01582 1.88832 1.89459 1.92125 1.88632 1.85043 2.09954 2.10057 2.08300 2.13237 2.07412 2.07583 2.09024 2.07597 2.11575 2.00247 2.16080 2.11987 1.92336 1.90323 1.98429 1.88950 1.89659 1.86391 2.09271 2.07961 2.11073 2.07919 2.11690 2.08706 1.85567 1.93421 1.95214 1.91989 1.90922 1.89258 1.84991 1.94394 1.93504 1.91563 1.91705 1.90184 1.94492 1.94414 1.83628 1.90985 1.91342 1.91391 -1.04808 3.09218 1.04200 -1.56794 1.62626 -3.11755 1.08294 -1.03800 3.12129 -0.03010 1.08643 -1.05188 -3.12441 3.10466 -1.09256 1.02162 -1.51409 2.65350 0.56560 2.45834 0.34274 -1.74516 2.89480 0.82308 -1.25441 -1.08272 3.12875 1.05126 3.06407 -1.13349 0.97786 -1.07958 1.00605 3.11739 0.95299 3.03862 -1.13322 1.19044 -0.96650 -2.99761 -0.93311 -3.09004 1.16203 -2.97027 1.15598 -0.87513 1.50667 -0.65505 -2.65570 -0.60376 -2.76548 1.51705 -2.72226 1.39921 -0.60145 0.47982 -2.67585 2.64731 -0.50836 -1.59737 1.53015 0.12418 -3.06255 2.26855 -0.91818 -2.00107 1.09539 -0.06014 3.12664 3.09539 -0.00102 0.06487 -3.13055 -3.09066 -0.00290 0.03592 -3.09613 3.13386 0.00181 3.09426 -0.02980 0.00607 -3.11799 -3.12987 0.00222 0.00130 3.13339 3.10917 1.01390 -1.06317 -1.09392 3.09400 1.01693 0.92427 -1.17100 3.03512 -0.00519 -3.13744 3.11854 -0.01371 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 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0.00002 -0.00010 0.00006 -0.00005 0.00000 -0.00003 0.00001 0.00012 0.00009 -0.00005 -0.00009 -0.00004 -0.00004 -0.00005 -0.00009 -0.00008 -0.00010 -0.00003 -0.00002 -0.00004 0.00004 0.00007 -0.00001 0.00003 0.00004 0.00002 -0.00003 -0.00005 -0.00001 0.00000 -0.00003 0.00000 0.00005 0.00004 0.00003 -0.00001 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00005 0.00001 -0.00013 -0.00012 -0.00012 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00007 0.00003 -0.00004 -0.00004 0.00008 -0.00008 0.00001 -0.00002 0.00005 0.00008 -0.00008 0.00000 0.00004 -0.00002 -0.00002 -0.00005 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00010 0.00012 -0.00002 0.00003 -0.00002 -0.00001 -0.00005 0.00001 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00018 0.00013 0.00021 -0.00127 -0.00129 -0.00068 -0.00072 -0.00068 -0.00031 -0.00041 0.00082 0.00083 0.00084 -0.00005 -0.00005 -0.00004 0.00016 0.00016 0.00016 0.00060 0.00060 0.00060 0.00089 0.00090 0.00091 0.00045 0.00045 0.00046 -0.00024 -0.00026 -0.00024 -0.00024 -0.00026 -0.00024 -0.00024 -0.00025 -0.00023 -0.00023 -0.00027 -0.00033 -0.00021 -0.00025 -0.00031 -0.00023 -0.00027 -0.00033 0.00049 0.00045 0.00052 0.00049 0.00045 0.00052 0.00043 0.00040 0.00047 0.00041 0.00038 0.00050 0.00046 0.00055 0.00051 -0.00030 -0.00030 -0.00032 -0.00032 -0.00034 -0.00034 -0.00017 -0.00017 -0.00013 -0.00013 0.00007 0.00010 0.00004 0.00007 0.00003 0.00013 0.00003 0.00013 0.00003 0.00011 0.00001 0.00008 0.00005 -0.00011 -0.00006 -0.00021 0.00009 0.00007 0.00010 0.00008 0.00006 0.00009 0.00011 0.00009 0.00011 -0.00001 0.00014 -0.00009 0.00007 2.80238 1.87435 2.69895 2.78337 2.66694 2.76318 2.78296 1.86985 2.79452 2.78808 1.94049 2.93505 2.91310 2.11811 2.89806 2.09940 2.87096 2.09046 2.09453 2.87029 2.08881 2.08992 2.67392 2.68805 2.69248 2.65590 2.67068 2.89636 2.08885 2.10968 2.66987 2.06905 2.06645 2.10333 2.09587 2.08151 2.09460 2.09386 2.09369 2.09354 2.07916 1.89216 1.98690 2.04959 1.91073 2.03225 1.95978 1.97089 1.91903 1.94562 1.93427 1.90540 1.88255 1.87530 1.91543 1.87227 1.90246 1.96744 1.90883 1.89620 1.97190 1.93411 1.87056 1.91483 1.90180 1.86692 2.01589 1.88824 1.89459 1.92129 1.88630 1.85041 2.09949 2.10059 2.08302 2.13238 2.07412 2.07582 2.09014 2.07609 2.11573 2.00250 2.16078 2.11986 1.92331 1.90324 1.98428 1.88951 1.89664 1.86391 2.09271 2.07962 2.11072 2.07920 2.11687 2.08708 1.85567 1.93422 1.95215 1.91989 1.90920 1.89257 1.84992 1.94393 1.93507 1.91565 1.91703 1.90179 1.94492 1.94412 1.83629 1.90985 1.91343 1.91391 -1.04790 3.09232 1.04220 -1.56921 1.62497 -3.11824 1.08222 -1.03868 3.12097 -0.03051 1.08725 -1.05105 -3.12357 3.10461 -1.09261 1.02158 -1.51393 2.65365 0.56576 2.45894 0.34334 -1.74456 2.89569 0.82398 -1.25350 -1.08227 3.12920 1.05172 3.06382 -1.13374 0.97762 -1.07983 1.00579 3.11715 0.95275 3.03837 -1.13345 1.19020 -0.96677 -2.99793 -0.93332 -3.09030 1.16173 -2.97050 1.15571 -0.87546 1.50716 -0.65459 -2.65518 -0.60327 -2.76503 1.51757 -2.72182 1.39960 -0.60098 0.48023 -2.67548 2.64780 -0.50790 -1.59682 1.53066 0.12389 -3.06284 2.26822 -0.91851 -2.00141 1.09505 -0.06030 3.12647 3.09526 -0.00115 0.06495 -3.13045 -3.09063 -0.00284 0.03595 -3.09601 3.13389 0.00193 3.09429 -0.02969 0.00608 -3.11791 -3.12982 0.00211 0.00125 3.13317 3.10925 1.01397 -1.06307 -1.09384 3.09406 1.01702 0.92438 -1.17091 3.03523 -0.00521 -3.13730 3.11846 -0.01364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.005801 0.000900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.467850e-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 R40 R41 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 14 14 14 15 15 16 17 17 18 18 18 19 19 19 7 29 12 18 13 19 17 40 6 14 26 7 8 20 9 21 10 22 23 11 24 25 11 12 13 15 16 17 27 28 16 30 31 32 33 34 35 36 37 38 39 1.4829 0.9919 1.4282 1.4729 1.4113 1.4622 1.4727 0.9895 1.4788 1.4754 1.0268 1.5532 1.5415 1.1208 1.5336 1.111 1.5193 1.1062 1.1084 1.5189 1.1053 1.1059 1.415 1.4225 1.4248 1.4054 1.4133 1.5327 1.1054 1.1164 1.4128 1.0949 1.0935 1.113 1.1091 1.1015 1.1084 1.108 1.1079 1.1079 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 12 13 17 6 6 14 5 5 5 7 7 8 1 1 1 6 6 9 6 6 6 10 10 22 7 7 7 11 11 24 8 8 11 9 9 10 2 2 10 3 3 11 5 5 5 17 17 27 12 12 16 13 13 15 4 4 4 14 14 32 2 2 2 34 34 35 3 3 3 37 37 38 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 29 18 19 40 14 26 26 7 8 20 8 20 20 6 9 21 9 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 12 12 10 13 13 10 15 15 11 16 16 17 27 28 27 28 28 16 30 30 15 31 31 14 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 108.4138 113.8408 117.4304 109.4763 116.4468 112.2943 112.9306 109.9539 111.4752 110.8257 109.1708 107.8612 107.4471 109.7462 107.2756 109.0036 112.7221 109.3662 108.6463 112.984 110.8114 107.1799 109.711 108.9658 106.9643 115.4978 108.1927 108.5518 110.0797 108.0781 106.0217 120.2947 120.3536 119.3469 122.1758 118.8383 118.9365 119.7617 118.9443 121.2236 114.7334 123.8046 121.4596 110.2003 109.0471 113.6916 108.2601 108.6667 106.7941 119.9037 119.1526 120.9359 119.1289 121.2893 119.5796 106.3219 110.8218 111.8491 110.0016 109.3905 108.4371 105.9918 111.3797 110.8696 109.7574 109.839 108.9671 111.4355 111.391 105.2112 109.4266 109.6311 109.6591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 29 29 29 18 18 12 12 12 19 19 13 13 13 40 40 40 14 14 14 26 26 26 6 6 6 26 26 26 5 5 5 8 8 8 20 20 20 5 5 5 7 7 7 20 20 20 1 1 1 6 6 6 21 21 21 6 6 22 22 23 23 7 7 24 24 25 25 8 8 12 12 8 8 11 11 9 9 10 10 2 2 10 10 3 3 11 11 5 5 5 27 27 27 28 28 28 12 12 30 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 7 7 7 12 12 18 18 18 13 13 19 19 19 17 17 17 6 6 6 6 6 6 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 6 9 21 10 15 34 35 36 11 16 37 38 39 14 32 33 7 8 20 7 8 20 17 27 28 17 27 28 1 9 21 1 9 21 1 9 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 11 12 11 12 11 12 10 13 10 13 10 13 9 13 9 13 2 15 2 15 3 16 3 16 16 30 16 30 15 31 15 31 4 32 33 4 32 33 4 32 33 13 31 13 -60.0507 177.169 59.702 -89.8362 93.1778 -178.6226 62.048 -59.4729 178.8366 -1.7243 62.248 -60.2685 -179.0153 177.8841 -62.5991 58.5345 -86.7507 152.0341 32.4066 140.8524 19.6373 -99.9903 165.8598 47.1592 -71.8725 -62.0351 179.2642 60.2326 175.5581 -64.9442 56.0271 -61.8556 57.6422 178.6135 54.6021 174.0998 -64.9289 68.207 -55.3761 -171.7502 -53.4633 -177.0464 66.5795 -170.1842 66.2327 -50.1414 86.3259 -37.5315 -152.1606 -34.5928 -158.4502 86.9207 -155.9739 80.1687 -34.4604 27.4916 -153.315 151.6795 -29.1271 -91.5223 87.6711 7.1152 -175.471 129.9781 -52.6081 -114.6528 62.761 -3.4456 179.1431 177.3528 -0.0585 3.7169 -179.3674 -177.082 -0.1663 2.0583 -177.3953 179.557 0.1034 177.288 -1.7073 0.3477 -178.6477 -179.3282 0.127 0.0746 179.5298 178.1422 58.0921 -60.9151 -62.6767 177.2731 58.266 52.9569 -67.0932 173.8996 -0.2976 -179.7623 178.6794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15409999999986 AuxInfo=1/0/N:18,19,15,16,14,17,8,9,10,11,6,7,12,13,5,4,1,2,3/CRV:3.3,4.3,9.3,10.3,13.3,14.3/rA:40OOOONCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s7;s8;s9s10;s2s10;s3s11;s5;s12;s13s15;s4s14;s2;s3;s6;s7;s8;s8;s9;s9;s5;s14;s14;s1;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.346555 0.000000 4.795199 5.510966 0.000000 6.305116 8.426014 7.721135 0.000000 3.721251 4.819355 5.433142 3.677595 0.000000 2.423611 4.333673 5.139627 4.791793 1.465203 0.000000 1.429887 5.127111 4.335741 5.061041 2.483607 1.534404 0.000000 2.949125 2.838003 4.955843 6.112830 2.466086 1.536823 2.527313 0.000000 2.400864 4.960082 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3.739581 3.993976 4.769507 5.910910 4.839230 2.525970 1.783606 0.000000 0.991856 5.998250 5.822779 6.667096 3.988322 2.652542 2.027832 3.271852 3.294367 4.133171 4.112357 5.426469 5.399150 4.508191 6.449453 6.444810 5.913128 6.103376 7.232962 2.401989 2.376665 4.140061 2.809390 3.416072 4.096280 4.743947 4.037761 4.796578 0.000000 6.710853 2.646550 4.669411 9.411717 6.090853 5.933500 6.302117 4.713852 5.456351 3.446945 3.939147 2.161769 3.437891 7.532225 1.094890 2.187538 7.952272 3.352843 4.960159 6.828523 7.280160 4.744944 5.126351 5.938116 5.855038 5.581414 8.112637 8.051741 7.438901 0.000000 6.520531 4.610442 2.776617 9.404039 6.333119 6.241447 6.035300 5.459730 4.724299 3.940654 3.470755 3.427230 2.190513 7.695261 2.171898 1.093516 7.952536 5.360663 2.562748 7.297501 6.846845 5.919648 5.905941 4.890884 4.907188 6.129815 8.037745 8.493263 7.436683 2.515546 0.000000 6.399737 6.398290 6.882606 2.138454 2.711155 4.164474 5.013384 5.011217 5.310246 5.376487 5.534188 6.094816 6.371471 2.180590 6.857434 6.990897 1.113026 7.630891 7.996828 4.537228 4.847641 4.855209 6.013064 6.340004 4.764547 2.540400 3.081473 2.550984 6.535166 7.570521 7.797986 0.000000 5.752407 6.945002 5.951176 2.148172 2.722715 4.027354 4.297756 5.146795 4.418350 5.322108 5.024012 6.286586 5.784382 2.169776 6.902114 6.685163 1.109080 8.140147 7.067656 4.546642 3.875138 5.375270 6.076685 5.294003 3.633729 3.095269 2.468053 3.084338 5.997720 7.767480 7.435214 1.802692 0.000000 6.589138 2.068025 7.450935 9.582736 6.218834 5.638056 6.599612 4.154014 6.688385 4.196347 5.526231 3.336662 6.058739 7.460110 4.176844 5.509481 8.364795 1.101486 8.284163 5.915841 7.624886 3.572269 4.058658 7.315810 7.409711 5.648515 8.104553 7.431222 6.830461 4.068165 6.284755 7.973083 8.690065 0.000000 4.941965 2.142055 6.366992 8.981827 5.389430 4.475068 5.183292 2.978974 5.344487 3.122987 4.349350 2.744337 5.065731 6.673055 3.792040 4.852277 7.764931 1.108408 7.346783 4.750675 6.247922 2.826312 2.552958 5.840546 6.218272 5.094575 7.112256 6.756045 5.210101 4.104041 5.755960 7.607253 8.000283 1.807556 0.000000 6.222518 2.135413 6.347131 10.071409 6.462934 5.767840 6.344816 4.234060 6.099688 3.741414 4.796882 2.717020 5.018591 7.858560 3.121628 4.326111 8.740290 1.108012 7.010784 6.264870 7.442117 4.089732 4.059799 6.525732 6.885706 6.033797 8.372218 8.066647 6.677330 2.984102 4.980133 8.457156 8.846659 1.808136 1.804052 0.000000 6.945930 6.496785 2.132997 9.119037 6.687228 6.827601 6.260707 6.551452 4.745996 5.142186 4.111533 5.166547 2.786775 7.799381 4.211994 2.861961 7.782040 7.400108 1.107936 7.931010 6.756984 7.183038 7.104086 4.715032 4.498458 6.708818 7.957021 8.784507 7.907670 4.748247 2.348843 7.802411 6.989771 8.357323 7.633386 7.165435 0.000000 6.517866 6.496949 2.132383 10.046639 7.203081 6.963496 6.219283 6.521184 4.745152 5.120239 4.090140 5.149426 2.771978 8.417924 4.203975 2.856541 8.701654 7.068805 1.107851 7.993543 6.843298 7.277877 6.800306 4.401193 4.869138 7.319251 8.462639 9.351862 7.507947 4.753377 2.363331 8.821259 7.988971 8.107405 7.171881 6.663195 1.808684 0.000000 6.585851 7.504141 2.047635 9.390104 7.078162 7.029182 6.088717 6.978366 4.580081 5.724193 4.435444 6.089095 3.334757 8.066771 5.354800 3.948212 8.168776 8.250547 1.100241 8.058891 6.435074 7.808752 7.371537 4.161376 4.358707 7.350701 7.974645 9.104041 7.556852 6.057379 3.656247 8.427000 7.299329 9.289960 8.260320 8.026023 1.804751 1.804993 0.000000 7.578232 8.731261 8.365182 0.989482 4.471727 5.749165 6.241331 6.948247 6.685037 7.423891 7.329042 8.330937 8.167299 3.280874 9.066795 8.999530 2.029689 9.896073 9.458183 5.883344 5.652083 6.944520 7.823409 7.539627 5.973976 4.704257 3.541106 3.506371 7.571422 9.853990 9.757897 2.427254 2.415627 10.263375 9.743228 10.731621 9.326809 10.396241 9.647473 0.000000 0.4127883 0.2309012 0.1933121 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 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= 61887 LenC2= 10917 LenP2D= 34793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.21D-04 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= 223 223 223 223 223 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -900.161172955965 -900.250966628978 -0.089793673013 -900.485624319347 -0.234657690369 -900.494281382570 -0.008657063223 -900.498527284960 -0.004245902389 -900.498991619662 -0.000464334702 -900.499022300217 -0.000030680555 -900.499027483653 -0.000005183436 -900.498826450177 0.000201033476 -900.498827275506 -0.000000825328 -900.498827118726 0.000000156780 -900.498827348730 -0.000000230004 -900.498827354543 -0.000000005813 -900.498827354873 -0.000000000329 -900.498827354900 -0.000000000027 -900.498827354946 -0.000000000047 -900.498827355 16 8.975758774081e+02 -5.165600385572e+03 1.837225101089e+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= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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. -8.80420132e-01 -7.52024500e-01 -7.16821357e-01 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 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 0.028965591 -0.001524085 0.018230364 -0.010684208 -0.029689319 -0.029218482 0.001803214 0.025925308 0.032748993 -0.022408946 0.007658513 0.021731962 0.006713451 0.014033541 0.000574405 0.010639324 -0.003175580 -0.007599960 -0.002878244 0.012492843 -0.008496877 -0.001978371 0.004851445 0.003562418 0.000907929 -0.008493783 0.001781060 -0.006884123 -0.004236054 0.002903171 -0.008847269 -0.000684152 0.001357759 0.002520133 0.024346876 0.006992386 0.006369371 -0.021146477 -0.010722799 -0.015649208 0.008157937 -0.013813519 0.009851960 0.001075018 -0.003733943 0.008597930 0.003922809 -0.004696567 0.012146667 -0.006408986 -0.006650259 0.007553760 -0.009450778 0.007540851 -0.005059488 0.010393819 -0.008675863 -0.006917655 -0.009001377 0.014044439 -0.012445496 0.004436914 -0.008923665 0.001397074 -0.003674535 -0.004239818 0.000620563 -0.004930658 0.005894770 -0.000997249 0.004130245 0.002845973 -0.006418051 0.004145515 -0.002409656 0.002254833 -0.005707600 -0.008336057 0.004471596 0.003923131 0.003462172 -0.010098305 -0.006379822 0.008011443 -0.006779579 -0.012584381 0.009928329 0.003865763 -0.004439538 -0.003071835 0.002447206 0.006141002 0.000227867 0.006155131 -0.012051850 -0.007330649 0.013015854 0.002476274 -0.004457958 -0.000827696 -0.004648252 -0.003873426 -0.002372611 0.000301712 0.009908797 0.009033123 0.002401644 0.004422518 -0.008025893 -0.003465463 -0.005029371 0.003177779 0.001378805 -0.009984341 0.000035216 0.004369887 0.004169786 -0.013271074 0.005129450 -0.009074421 0.032748993 0.010036098 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -900.531670034604 -900.531684630039 -0.000014595435 -900.531684529538 0.000000100501 -900.531684745348 -0.000000215810 -900.531684771939 -0.000000026591 -900.531684774183 -0.000000002244 -900.531684774205 -0.000000000022 -900.531684774225 -0.000000000020 -900.531684774 8 8.961985555196e+02 -5.104913827639e+03 1.807964049916e+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= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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. (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 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 -18.784452 -18.764499 -18.757180 -18.752169 -13.977977 -9.950541 -9.946179 -9.941080 -9.940806 -9.938582 -9.936190 -9.928577 -9.916351 -9.903947 -9.902061 -9.898132 -9.896181 -9.893752 -9.883300 -0.959236 -0.937523 -0.922183 -0.918683 -0.824151 -0.772225 -0.720613 -0.693136 -0.671411 -0.657445 -0.639447 -0.630948 -0.599121 -0.567768 -0.553189 -0.540967 -0.513778 -0.490630 -0.465236 -0.460573 -0.452739 -0.438311 -0.435781 -0.426528 -0.408517 -0.404822 -0.404311 -0.397267 -0.390153 -0.385517 -0.368170 -0.361978 -0.359732 -0.353748 -0.351178 -0.346009 -0.336612 -0.321645 -0.317697 -0.308921 -0.300938 -0.290785 -0.285445 -0.276546 -0.268390 -0.264561 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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|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 -18.78445 -18.76450 -18.75718 -18.75217 -13.97798 -9.95054 -9.94618 -9.94108 -9.94081 -9.93858 -9.93619 -9.92858 -9.91635 -9.90395 -9.90206 -9.89813 -9.89618 -9.89375 -9.88330 -0.95924 -0.93752 -0.92218 -0.91868 -0.82415 -0.77223 -0.72061 -0.69314 -0.67141 -0.65744 -0.63945 -0.63095 -0.59912 -0.56777 -0.55319 -0.54097 -0.51378 -0.49063 -0.46524 -0.46057 -0.45274 -0.43831 -0.43578 -0.42653 -0.40852 -0.40482 -0.40431 -0.39727 -0.39015 -0.38552 -0.36817 -0.36198 -0.35973 -0.35375 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13238 0.85943 0.94614 0.92651 1.18667 1.19572 1.04633 0.43366 0.40535 0.31622 1.13233 0.85943 0.94054 0.91381 1.24334 1.00650 1.17570 0.40309 0.23159 0.39246 1.13232 0.85937 0.94351 0.90372 1.20061 0.96617 1.26395 0.38444 0.17030 0.44273 1.13237 0.85950 0.94488 0.91770 0.97497 1.28942 1.16827 0.25909 0.50098 0.41256 1.15928 0.83110 0.82121 0.78484 0.90997 1.22796 0.92489 0.09960 0.46736 0.13731 1.17439 0.81406 0.72822 0.61100 0.87161 0.88985 0.81948 0.04428 0.12063 0.09015 1.17449 0.81396 0.74160 0.57985 0.89786 0.89235 0.73543 0.19171 0.02211 0.05744 1.17421 0.81414 0.71761 0.68462 0.86392 0.90143 0.92836 0.08404 0.18597 0.22119 1.17420 0.81413 0.72469 0.64137 0.87912 0.90050 0.91952 0.12748 0.14939 0.16190 1.17435 0.81377 0.74937 0.43001 0.86305 0.90943 0.82460 0.06438 -0.14592 0.10431 1.17432 0.81377 0.74930 0.44324 0.86391 0.91125 0.82599 0.01005 -0.10567 0.13128 1.17439 0.81388 0.76037 0.37113 0.91030 0.76491 0.86990 0.08057 0.00300 0.12789 1.17442 0.81383 0.76917 0.36606 0.91008 0.76471 0.86523 0.07206 -0.03839 0.13290 1.17432 0.81425 0.73516 0.60936 0.79144 0.93418 0.91036 0.03881 0.22072 0.12728 1.17435 0.81404 0.74721 0.55925 0.87772 0.91105 0.83662 0.19289 0.05104 0.22243 1.17430 0.81412 0.74346 0.53599 0.87542 0.92502 0.84252 0.16553 0.08550 0.21194 1.17444 0.81420 0.74628 0.61220 0.70026 0.94698 0.92495 0.03995 0.20539 0.16248 1.17439 0.81430 0.74701 0.68459 0.86902 0.89737 0.85649 0.15031 0.17680 0.14813 1.17435 0.81431 0.74799 0.68361 0.87958 0.82056 0.93498 0.15562 0.14348 0.17968 0.51632 0.27300 0.51985 0.27443 0.50928 0.23703 0.50825 0.25920 0.50591 0.23854 0.50811 0.25175 0.50385 0.23059 0.51618 0.26330 0.51194 0.27773 0.49145 0.17961 0.51285 0.24575 0.51605 0.24541 0.51544 0.30304 0.51387 0.27756 0.51419 0.25714 0.51410 0.26823 0.51283 0.26891 0.51191 0.27052 0.51173 0.26946 0.51329 0.24518 0.49023 0.16301 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 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 -0.448405 -0.298810 -0.267130 -0.459737 -0.363521 -0.163657 -0.106795 -0.575480 -0.492296 0.212652 0.182563 0.123642 0.169924 -0.355880 -0.386583 -0.373798 -0.327128 -0.518407 -0.534166 0.210686 0.205722 0.253692 0.232548 0.255551 0.240145 0.265560 0.220518 0.210331 0.328941 0.241399 0.238543 0.181525 0.208567 0.228673 0.217671 0.218264 0.217571 0.218813 0.241527 0.346764 0.00000 2.71832927e-01 1.82473092e-01 -4.18143995e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6909 0.4638 -1.0628 1.3498 -106.6717 -99.7391 -111.7282 -0.0155 3.1885 -11.2354 -0.6254 6.3073 -5.6819 -0.0155 3.1885 -11.2354 119.4171 45.2922 1.5725 63.9243 45.0974 -46.1080 -31.7939 -4.5466 7.9342 -2.3692 -4637.6070 -2043.5596 -1069.8618 -518.2120 309.4888 -176.9063 -58.3629 85.8198 -71.6213 -1060.4186 -707.8523 -572.1798 -85.0746 -7.6911 -46.4427 0 -900.5316848 9.536E-9 5.186E-6 -0.4649537,4.6892906,-4.2243369,-0.0115201,2.3706077,-8.3532498 C01 [X(C14H21N1O4)] 0.2718329 0.1824731 -0.418144 @ 0.000005949 0.000004954 0.000005524 0.000004954 0.000001221 0.000004170 0.000008696 -0.000007404 -0.000013555 0.000004007 -0.000002136 0.000001478 0.000006464 0.000022529 -0.000004100 0.000000420 -0.000006465 0.000006430 -0.000009941 -0.000000654 -0.000007606 0.000003931 -0.000009902 -0.000007089 0.000009516 -0.000004189 -0.000005922 -0.000001119 0.000003190 0.000000782 -0.000007542 -0.000008484 0.000003521 0.000004421 -0.000008329 -0.000009631 -0.000001527 0.000014801 0.000010714 -0.000013544 -0.000005508 0.000001303 -0.000000838 0.000000400 0.000004815 0.000002167 -0.000000138 0.000001655 -0.000001870 -0.000000213 -0.000001728 -0.000009785 0.000002240 -0.000008915 -0.000008884 -0.000001024 0.000003908 -0.000000785 -0.000004289 0.000001028 -0.000001184 0.000002847 -0.000002934 0.000004395 0.000002551 0.000001051 -0.000003584 0.000005336 0.000006179 -0.000002013 -0.000000632 0.000004385 -0.000001621 0.000002205 0.000000394 0.000000729 -0.000006043 -0.000004740 0.000001296 0.000001836 0.000002484 0.000000770 -0.000002181 0.000002429 -0.000003565 -0.000005173 0.000001666 0.000001119 -0.000001102 -0.000000670 -0.000002035 0.000002745 -0.000000203 0.000002250 -0.000001090 -0.000002742 0.000001656 0.000001108 -0.000000333 -0.000001019 -0.000000841 0.000000573 -0.000000334 0.000003827 0.000004979 0.000004151 0.000000623 0.000000673 -0.000000153 0.000003000 0.000001276 0.000003370 -0.000003153 -0.000000883 0.000001350 0.000001892 0.000001936 -0.000000266 0.000001647 -0.000002301 246.15409999999986 AuxInfo=1/0/N:18,19,15,16,14,17,8,9,10,11,6,7,12,13,5,4,1,2,3/CRV:3.3,4.3,9.3,10.3,13.3,14.3/rA:40OOOONCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s7;s8;s9s10;s2s10;s3s11;s5;s12;s13s15;s4s14;s2;s3;s6;s7;s8;s8;s9;s9;s5;s14;s14;s1;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000125151 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:18,19,15,16,14,17,8,9,10,11,6,7,12,13,5,4,1,2,3/CRV:3.3,4.3,9.3,10.3,13.3,14.3/rA:40OOOONCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s7;s8;s9s10;s2s10;s3s11;s5;s12;s13s15;s4s14;s2;s3;s6;s7;s8;s8;s9;s9;s5;s14;s14;s1;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21509.inp" -scrdir="/scratch/" chk=000125151-Freq.chk nprocshared=8 mem=21GB #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 000125151 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 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 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 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 (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| 0.000319 0.000074 0.098473 0.022795 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.339436e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1500.2195693661 232 540 232 72 72 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 0 246.15409999999986 AuxInfo=1/0/N:18,19,15,16,14,17,8,9,10,11,6,7,12,13,5,4,1,2,3/CRV:3.3,4.3,9.3,10.3,13.3,14.3/rA:40OOOONCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s7;s8;s9s10;s2s10;s3s11;s5;s12;s13s15;s4s14;s2;s3;s6;s7;s8;s8;s9;s9;s5;s14;s14;s1;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.555576 0.000000 4.851373 5.637038 0.000000 6.733800 8.123181 7.971657 0.000000 3.781040 4.675098 5.215645 3.722709 0.000000 2.483496 4.333722 5.068068 4.907980 1.478766 0.000000 1.482935 5.215963 4.275708 5.450584 2.483283 1.553168 0.000000 2.950697 2.901204 4.932697 6.163252 2.496436 1.541540 2.522134 0.000000 2.429332 5.032965 2.748728 6.053583 3.048126 2.569869 1.533569 2.991338 0.000000 3.475788 2.465804 3.693304 6.769545 3.095563 2.552145 2.942838 1.519252 2.568701 0.000000 3.246731 3.754067 2.388385 6.739460 3.330998 2.909912 2.581541 2.545413 1.518903 1.414979 0.000000 4.794065 1.428242 4.210060 7.748432 4.185456 3.833946 4.365074 2.552569 3.860947 1.422450 2.449162 0.000000 4.468396 4.228782 1.411290 7.700924 4.532847 4.312780 3.890229 3.845477 2.534714 2.446035 1.424791 2.801495 0.000000 4.533576 6.046619 6.348157 2.405549 1.475366 2.511331 3.280955 3.800161 4.084204 4.558799 4.683564 5.651131 5.854111 0.000000 5.688164 2.440906 3.758022 8.586992 5.187630 4.977910 5.241147 3.851395 4.362005 2.463993 2.844651 1.405436 2.436654 6.644427 0.000000 5.559657 3.737070 2.491666 8.573761 5.341147 5.179726 5.056973 4.366287 3.848283 2.847182 2.475707 2.439506 1.413261 6.740945 1.412829 0.000000 5.818819 6.781662 6.658082 1.472699 2.467285 3.822071 4.431691 4.951535 4.851261 5.397690 5.373611 6.334483 6.297872 1.532688 7.126897 7.118779 0.000000 5.750425 1.472924 6.416623 9.209330 5.667360 4.997965 5.783571 3.461318 5.745927 3.283526 4.543869 2.431048 5.041556 7.003564 3.289639 4.546374 7.928929 0.000000 6.250313 6.503500 1.462211 9.161277 6.566157 6.498164 5.736498 6.256406 4.208950 4.900202 3.728955 5.106790 2.455827 7.688341 4.286179 2.874068 7.847988 7.259944 0.000000 2.666718 4.942472 6.117852 4.953660 2.149787 1.120842 2.176350 2.160724 3.512523 3.485948 3.961510 4.679511 5.380952 2.632223 5.921754 6.222755 4.131398 5.407815 7.561006 0.000000 2.122794 6.221780 4.812256 4.868151 2.699804 2.188819 1.110958 3.487695 2.162294 3.964521 3.476887 5.380843 4.670501 2.992362 6.211368 5.922595 4.060104 6.849032 6.242585 2.533927 0.000000 3.970970 2.493193 5.766873 6.180086 2.734272 2.193596 3.496795 1.106234 3.993375 2.159992 3.407246 2.678832 4.575734 3.931538 4.064101 4.849460 5.002335 3.132773 7.018965 2.545029 4.348427 0.000000 2.602302 3.271883 5.363192 6.982870 3.421797 2.148062 2.774528 1.108369 3.403814 2.152010 3.063402 3.041699 4.321823 4.580853 4.307241 4.833576 5.867019 3.347545 6.673562 2.382279 3.778108 1.779813 0.000000 2.475379 5.765339 2.595250 6.920225 4.107118 3.478078 2.152233 3.825049 1.105344 3.338031 2.163719 4.530672 2.783398 5.034673 4.858056 4.148569 5.803412 6.310855 3.960144 4.281589 2.612178 4.891096 3.988441 0.000000 3.337599 5.606082 2.740540 5.456327 2.982383 3.027767 2.157351 3.692145 1.105939 3.229779 2.138387 4.420875 2.821512 3.815678 4.787883 4.141073 4.263268 6.508647 4.111461 3.990404 2.325474 4.557452 4.301635 1.766261 0.000000 4.510347 4.076150 5.464082 4.053131 1.026843 2.096010 3.307194 2.512188 3.655851 2.992539 3.521962 3.780423 4.598344 2.100386 4.796117 5.151637 2.733149 5.199432 6.722067 2.735670 3.684609 2.378735 3.561616 4.754373 3.607175 0.000000 4.130556 6.714216 6.347608 2.644789 2.112572 2.680834 2.966736 4.175604 3.919930 4.941941 4.846076 6.186326 6.039316 1.105367 7.149119 7.094061 2.152360 7.565788 7.721087 2.675629 2.342158 4.533126 4.786009 4.705401 3.649185 2.993757 0.000000 5.013588 6.263021 7.318475 2.573525 2.178682 2.936892 3.966792 4.090646 4.967298 5.103585 5.467097 6.108152 6.706561 1.116386 7.228526 7.499534 2.165815 7.118258 8.676125 2.669722 3.739581 3.993976 4.769507 5.910909 4.839230 2.525969 1.783606 0.000000 0.991856 5.998250 5.822779 6.667096 3.988322 2.652542 2.027831 3.271852 3.294367 4.133171 4.112358 5.426469 5.399150 4.508192 6.449454 6.444810 5.913128 6.103376 7.232962 2.401989 2.376665 4.140061 2.809390 3.416072 4.096281 4.743947 4.037761 4.796578 0.000000 6.710853 2.646550 4.669411 9.411717 6.090852 5.933500 6.302117 4.713852 5.456351 3.446944 3.939146 2.161769 3.437891 7.532225 1.094890 2.187538 7.952272 3.352842 4.960159 6.828523 7.280160 4.744943 5.126351 5.938116 5.855039 5.581414 8.112636 8.051741 7.438901 0.000000 6.520530 4.610441 2.776617 9.404038 6.333118 6.241447 6.035300 5.459729 4.724298 3.940654 3.470754 3.427230 2.190512 7.695260 2.171897 1.093516 7.952536 5.360662 2.562748 7.297501 6.846844 5.919647 5.905940 4.890883 4.907188 6.129815 8.037744 8.493263 7.436683 2.515546 0.000000 6.399736 6.398290 6.882606 2.138454 2.711155 4.164474 5.013384 5.011217 5.310246 5.376487 5.534188 6.094815 6.371471 2.180589 6.857434 6.990896 1.113027 7.630890 7.996827 4.537228 4.847640 4.855210 6.013064 6.340003 4.764547 2.540399 3.081473 2.550984 6.535166 7.570521 7.797985 0.000000 5.752407 6.945003 5.951176 2.148172 2.722715 4.027355 4.297757 5.146795 4.418351 5.322108 5.024012 6.286585 5.784382 2.169776 6.902114 6.685163 1.109080 8.140147 7.067655 4.546642 3.875138 5.375270 6.076685 5.294003 3.633729 3.095269 2.468054 3.084338 5.997720 7.767481 7.435214 1.802692 0.000000 6.589138 2.068026 7.450935 9.582736 6.218835 5.638056 6.599612 4.154015 6.688385 4.196348 5.526232 3.336663 6.058739 7.460111 4.176844 5.509481 8.364796 1.101487 8.284164 5.915841 7.624886 3.572269 4.058659 7.315810 7.409712 5.648516 8.104554 7.431223 6.830461 4.068165 6.284755 7.973084 8.690066 0.000000 4.941965 2.142055 6.366992 8.981826 5.389430 4.475067 5.183292 2.978974 5.344487 3.122987 4.349351 2.744338 5.065731 6.673056 3.792041 4.852278 7.764931 1.108409 7.346784 4.750675 6.247922 2.826312 2.552958 5.840546 6.218272 5.094576 7.112255 6.756044 5.210101 4.104041 5.755960 7.607254 8.000283 1.807557 0.000000 6.222518 2.135413 6.347131 10.071409 6.462934 5.767840 6.344816 4.234061 6.099688 3.741415 4.796882 2.717021 5.018591 7.858561 3.121628 4.326111 8.740291 1.108012 7.010784 6.264870 7.442117 4.089732 4.059799 6.525732 6.885706 6.033798 8.372218 8.066647 6.677331 2.984101 4.980132 8.457156 8.846660 1.808137 1.804053 0.000000 6.945930 6.496785 2.132998 9.119037 6.687228 6.827601 6.260707 6.551451 4.745996 5.142186 4.111533 5.166546 2.786775 7.799381 4.211994 2.861961 7.782039 7.400107 1.107936 7.931010 6.756985 7.183038 7.104085 4.715032 4.498458 6.708818 7.957020 8.784506 7.907670 4.748247 2.348843 7.802411 6.989771 8.357324 7.633386 7.165435 0.000000 6.517867 6.496949 2.132384 10.046640 7.203081 6.963496 6.219284 6.521184 4.745152 5.120239 4.090140 5.149426 2.771978 8.417924 4.203975 2.856542 8.701655 7.068805 1.107852 7.993543 6.843299 7.277877 6.800305 4.401193 4.869137 7.319252 8.462639 9.351861 7.507947 4.753377 2.363331 8.821259 7.988972 8.107405 7.171881 6.663195 1.808685 0.000000 6.585851 7.504141 2.047636 9.390104 7.078161 7.029182 6.088717 6.978365 4.580081 5.724193 4.435444 6.089094 3.334757 8.066771 5.354800 3.948212 8.168776 8.250547 1.100241 8.058890 6.435074 7.808752 7.371536 4.161375 4.358706 7.350700 7.974644 9.104040 7.556852 6.057379 3.656247 8.426999 7.299328 9.289960 8.260320 8.026023 1.804751 1.804994 0.000000 7.578232 8.731262 8.365182 0.989483 4.471728 5.749166 6.241332 6.948247 6.685037 7.423891 7.329043 8.330937 8.167300 3.280874 9.066796 8.999530 2.029689 9.896073 9.458182 5.883345 5.652083 6.944521 7.823410 7.539627 5.973976 4.704258 3.541107 3.506371 7.571423 9.853990 9.757897 2.427255 2.415628 10.263376 9.743229 10.731622 9.326809 10.396242 9.647473 0.000000 C14H21NO4 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 0 246.15409999999986 AuxInfo=1/0/N:18,19,15,16,14,17,8,9,10,11,6,7,12,13,5,4,1,2,3/CRV:3.3,4.3,9.3,10.3,13.3,14.3/rA:40OOOONCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s7;s8;s9s10;s2s10;s3s11;s5;s12;s13s15;s4s14;s2;s3;s6;s7;s8;s8;s9;s9;s5;s14;s14;s1;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4127883 0.2309012 0.1933121 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= 61887 LenC2= 10917 LenP2D= 34793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.21D-04 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= 223 223 223 223 223 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -900.219059346726 -900.295199532697 -0.076140185971 -900.515657436803 -0.220457904106 -900.526178786626 -0.010521349823 -900.530981890462 -0.004803103836 -900.531518909492 -0.000537019031 -900.531551823956 -0.000032914463 -900.531559160869 -0.000007336914 -900.531612473944 -0.000053313074 -900.531612606020 -0.000000132076 -900.531612681995 -0.000000075976 -900.531612821396 -0.000000139401 -900.531612830212 -0.000000008816 -900.531612830405 -0.000000000193 -900.531612830473 -0.000000000068 -900.531612830447 0.000000000026 -900.531612830 16 8.961989390552e+02 -5.104914444619e+03 1.807964323367e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778196. IVT= 183738 IEndB= 183738 NGot= 2818572288 MDV= 2453118645 LenX= 2453118645 LenY= 2453064380 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= 2818571652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606172. 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= 1.15D-14 1.00D-09 XBig12= 2.95D+02 1.06D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.06D+02 2.14D+00. 120 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 3.93D-01 4.29D-02. 120 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.66D-04 1.14D-03. 66 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.08D-08 1.05D-05. 4 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 9.05D-13 1.21D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 7.17D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 553 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.252 4.553 191.791 19.461 1.326 138.681 286.342 8.629 338.377 50.460 -11.074 239.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2521.900S 2017-07-18T10:27:06.000+02:00 -18.78445 -18.76450 -18.75718 -18.75215 -13.97797 -9.95053 -9.94618 -9.94108 -9.94080 -9.93857 -9.93619 -9.92858 -9.91635 -9.90393 -9.90205 -9.89813 -9.89618 -9.89375 -9.88330 -0.95924 -0.93752 -0.92218 -0.91868 -0.82415 -0.77223 -0.72061 -0.69313 -0.67141 -0.65745 -0.63944 -0.63095 -0.59912 -0.56777 -0.55319 -0.54097 -0.51378 -0.49063 -0.46524 -0.46057 -0.45274 -0.43831 -0.43578 -0.42653 -0.40852 -0.40482 -0.40431 -0.39726 -0.39015 -0.38551 -0.36817 -0.36198 -0.35973 -0.35375 -0.35118 -0.34601 -0.33662 -0.32164 -0.31770 -0.30892 -0.30094 -0.29078 -0.28544 -0.27655 -0.26839 -0.26456 -0.25261 -0.21635 -0.21596 -0.20961 -0.20569 -0.17729 -0.16486 -0.02486 -0.01446 0.03287 0.04410 0.04778 0.05506 0.07401 0.09314 0.09708 0.10001 0.10433 0.10769 0.11345 0.12094 0.12943 0.13712 0.13980 0.14782 0.15210 0.15766 0.16031 0.16378 0.17115 0.17154 0.17751 0.18435 0.18466 0.18704 0.18952 0.20042 0.20518 0.20736 0.21708 0.22016 0.22641 0.22745 0.23570 0.24592 0.24762 0.25412 0.26460 0.27076 0.28183 0.29348 0.29892 0.30266 0.30814 0.31511 0.31731 0.32493 0.33474 0.33949 0.34736 0.35537 0.36457 0.37575 0.38513 0.39119 0.39680 0.40350 0.40558 0.40926 0.42277 0.42950 0.43651 0.44142 0.44731 0.45293 0.46305 0.47023 0.47699 0.49902 0.51344 0.52033 0.54173 0.55766 0.56697 0.57428 0.59509 0.60823 0.61455 0.62976 0.64907 0.65874 0.67198 0.70348 0.71625 0.73757 0.76747 0.77027 0.79237 0.80473 0.81523 0.82604 0.83578 0.84945 0.86334 0.87389 0.88174 0.88567 0.89659 0.90921 0.92329 0.93172 0.95491 0.96834 0.97628 0.98233 0.99717 1.00236 1.02536 1.03831 1.04447 1.04838 1.06048 1.06355 1.07222 1.07640 1.10622 1.11860 1.13666 1.14753 1.15974 1.17399 1.20031 1.20254 1.21781 1.22783 1.25054 1.26801 1.29273 1.32540 1.36557 1.42558 1.43636 1.49951 1.54462 1.64475 1.72832 1.75244 1.81541 22.31703 22.50524 22.51859 22.52994 22.54696 22.60074 22.60583 22.61147 22.63831 22.68528 22.69808 22.72560 22.75100 22.83824 31.53023 41.47544 41.52778 41.55710 41.58313 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 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 -0.448431 -0.298811 -0.267167 -0.459730 -0.363536 -0.163518 -0.107080 -0.575474 -0.492110 0.212984 0.182583 0.123584 0.169937 -0.356044 -0.386677 -0.373849 -0.327095 -0.518396 -0.534103 0.210659 0.205827 0.253724 0.232502 0.255547 0.240050 0.265554 0.220553 0.210340 0.328929 0.241442 0.238510 0.181531 0.208553 0.228659 0.217663 0.218256 0.217553 0.218802 0.241515 0.346763 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 O O O O N C C C C C C C C C C C C C C -0.119502 -0.298811 -0.267167 -0.112967 -0.097982 0.047141 0.098747 -0.089248 0.003487 0.212984 0.182583 0.123584 0.169937 0.074849 -0.145235 -0.135339 0.062989 0.146183 0.143767 0.00000 -3.07875665e-01 -1.16498347e-01 -4.16857400e-01 1.86252215e+02 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