Gaussian 09 GINC-KIMIK2025 CBGUSER 000193310 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.14279999999985 0 1 AuxInfo=1/0/N:17,14,12,11,9,7,8,13,18,10,16,15,19,6,3,1,2,4,5/CRV:12.3,13.3,17.1,19.1/rA:44OO1OOO1NCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s9;s11;s10;s12;s2s6s13;s6;s14;s3s16;s4s5s16;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s16;s6;s17;s17;s17;s18;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31766.inp" -scrdir="/scratch/" chk=000193310.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000193310 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 16 16 16 16 16 14 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 10 35 15 18 43 19 44 19 15 16 37 8 9 20 21 10 22 23 11 24 25 13 26 12 27 28 14 29 30 15 31 32 17 33 34 18 19 36 38 39 40 41 42 1.4467 0.9808 1.2181 1.4211 1.0043 1.3743 0.9964 1.2052 1.4028 1.4769 1.0256 1.5345 1.5341 1.11 1.1067 1.5327 1.1059 1.1159 1.5346 1.1069 1.1084 1.5424 1.1137 1.5345 1.1075 1.1069 1.5352 1.1069 1.1073 1.5152 1.1126 1.1081 1.5271 1.1077 1.1075 1.5577 1.5224 1.1311 1.0959 1.0957 1.0961 1.1084 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 10 18 19 15 15 16 8 8 8 9 9 20 7 7 7 10 10 22 7 7 7 11 11 24 1 1 1 8 8 13 9 9 9 12 12 27 11 11 11 14 14 29 10 10 10 15 15 31 12 12 12 17 17 33 2 2 6 6 6 6 18 18 19 14 14 14 38 38 39 3 3 3 16 16 41 4 4 5 1 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 35 43 44 16 37 37 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 13 26 13 26 26 12 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 17 33 34 33 34 34 6 13 13 18 19 36 19 36 36 38 39 40 39 40 40 16 41 42 41 42 42 5 16 16 111.3946 110.5407 112.7292 118.9807 120.6074 114.5765 111.2531 109.29 110.2457 109.8791 109.9528 106.0864 111.3801 110.0466 108.9626 110.6866 109.2343 106.3863 111.3029 110.1398 109.8624 109.8764 109.7604 105.7499 103.6718 109.6904 107.4977 114.0469 112.0152 109.5681 111.3488 109.8422 109.9911 109.8035 109.8659 105.842 111.4803 110.0265 109.9425 109.7928 109.7579 105.6781 111.1988 110.1939 111.0278 107.958 111.7802 104.4236 111.6861 109.8487 109.8948 109.6855 109.7088 105.8497 121.4764 123.3758 115.1429 111.6374 107.6329 109.1373 110.4955 108.6498 109.2528 111.6376 111.1957 111.5985 107.4324 107.3466 107.3993 110.9918 104.3697 110.6001 110.9931 109.848 109.9305 120.7727 108.9126 130.3146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 35 35 35 43 43 43 44 44 16 16 37 37 15 15 15 37 37 37 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 1 8 8 8 26 26 26 9 9 9 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 10 10 31 31 32 32 12 12 12 33 33 33 34 34 34 6 6 6 19 19 19 36 36 36 6 6 18 18 36 36 1 1 1 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 10 10 10 18 18 18 19 19 15 15 15 15 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 8 13 26 16 41 42 5 16 2 13 2 13 18 19 36 18 19 36 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 1 13 26 1 13 26 1 13 26 12 27 28 12 27 28 12 27 28 15 31 32 15 31 32 15 31 32 14 29 30 14 29 30 14 29 30 17 33 34 17 33 34 17 33 34 2 6 2 6 2 6 38 39 40 38 39 40 38 39 40 3 41 42 3 41 42 3 41 42 4 5 4 5 4 5 175.5466 53.3746 -65.6904 -83.8194 156.5492 38.3705 -1.1629 178.911 19.6043 -161.1778 171.2536 -9.5285 70.9623 -167.616 -49.157 -82.3311 39.0905 157.5496 -176.8095 60.0508 -56.2392 -55.2971 -178.4369 65.2732 60.9338 -62.2059 -178.4959 -179.5587 -57.4384 58.6584 59.2732 -178.6065 -62.5097 -57.1326 64.9876 -178.9156 80.7318 -160.042 -34.8709 -156.4949 -37.2687 87.9024 -39.6787 79.5475 -155.2814 -179.8648 -58.0105 58.0997 57.8626 179.7169 -64.1729 -58.0226 63.8317 179.9419 31.2527 -88.4178 156.3852 -84.5058 155.8237 40.6267 149.0353 29.3648 -85.8322 -179.9875 -57.9316 58.059 58.1358 -179.8083 -63.8177 -57.8796 64.1764 -179.8331 -179.9927 -58.0572 58.0103 57.8166 179.752 -64.1804 -57.9325 64.0029 -179.9295 -103.9801 76.8187 17.0121 -162.1891 131.3099 -47.8913 -60.0946 179.9382 60.0393 177.876 57.9088 -61.99 62.0094 -57.9579 -177.8567 39.8745 155.4661 -82.7519 -79.8732 35.7185 157.5004 160.2797 -84.1286 37.6533 165.8518 -14.065 -72.0165 108.0667 47.467 -132.4497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 264 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 11203 LenP2D= 34739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.46D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00251 0.00300 0.00307 0.00311 0.00320 0.00377 0.00387 0.00407 0.00470 0.00590 0.00796 0.01093 0.01417 0.02023 0.02399 0.03375 0.03413 0.03422 0.03451 0.03477 0.03491 0.03561 0.03802 0.04142 0.04313 0.04672 0.04769 0.04778 0.04784 0.04795 0.04812 0.04835 0.05015 0.05178 0.05482 0.05558 0.05681 0.05853 0.05962 0.07178 0.07462 0.08302 0.08308 0.08380 0.08406 0.08427 0.08429 0.08441 0.08774 0.11249 0.12187 0.12239 0.12253 0.12278 0.12281 0.12368 0.13393 0.14769 0.15506 0.15573 0.16000 0.16002 0.16009 0.16114 0.16735 0.17295 0.18760 0.19363 0.21171 0.21773 0.21903 0.21907 0.21928 0.22001 0.22836 0.23709 0.24423 0.24666 0.25438 0.26453 0.28502 0.28911 0.28954 0.29008 0.29043 0.29173 0.29409 0.29633 0.29913 0.30268 0.31006 0.31876 0.32223 0.32292 0.32564 0.32607 0.32766 0.32786 0.32843 0.32857 0.32865 0.32882 0.32918 0.32929 0.32932 0.32943 0.33006 0.33119 0.33591 0.34085 0.34131 0.34150 0.34362 0.38066 0.38147 0.42700 0.43454 0.45804 0.48121 0.48358 0.49935 0.51977 0.60531 0.80547 0.97129 RFO step: Lambda=-1.77100195D-07. 1 2 3 0.00159200 0.00000134 0.00000000 0.00000106 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.81670 1.88049 2.41450 2.73422 1.90627 2.62655 1.88012 2.36773 2.59359 2.77123 1.93923 2.91934 2.91906 2.09043 2.09901 2.90382 2.09601 2.09537 2.92006 2.09919 2.09688 2.97316 2.09622 2.92002 2.09741 2.09869 2.92116 2.09853 2.09801 2.88714 2.08402 2.08803 2.91781 2.09615 2.09655 2.98952 2.87183 2.09141 2.09115 2.08950 2.09104 2.08250 2.08926 1.90945 1.92854 1.91725 2.13867 2.10693 2.00899 1.96507 1.90346 1.90804 1.91604 1.90878 1.85943 1.97589 1.90991 1.90922 1.88467 1.90800 1.87331 1.97254 1.91212 1.90605 1.90657 1.90684 1.85608 1.85797 1.93166 1.88176 1.98841 1.90648 1.89468 1.97775 1.90549 1.90835 1.90711 1.90655 1.85454 1.97772 1.90855 1.90784 1.90591 1.90586 1.85387 1.89739 1.92213 1.90954 1.87085 1.96991 1.89366 1.97238 1.90479 1.90528 1.91171 1.91192 1.85399 2.14229 2.10584 2.02762 1.94726 1.86444 1.94709 1.94164 1.86680 1.89703 1.93696 1.94702 1.93667 1.88145 1.87771 1.88124 1.95302 1.87724 1.96132 1.88724 1.86901 1.91487 2.14911 1.94363 2.19038 2.90671 0.73733 -1.33252 -1.47175 2.74115 0.63183 -0.03208 3.09812 0.23750 -2.77392 3.11196 0.10054 0.94826 3.07373 -1.13861 -1.94002 0.18544 2.25630 -3.13719 1.04295 -1.00478 -1.00594 -3.10899 1.12646 1.02076 -1.08229 -3.13002 3.14113 -1.01166 1.01476 1.01701 -3.13578 -1.10936 -1.01724 1.11316 3.13958 1.07866 -3.07061 -0.94878 -3.08719 -0.95328 1.16855 -1.05442 1.07949 -3.08187 3.13409 -1.01926 1.00289 1.00059 3.13042 -1.13061 -1.02317 1.10666 3.12882 0.46799 -1.57689 2.62636 -1.62487 2.61344 0.53350 2.52997 0.48509 -1.59485 3.13737 -1.01532 1.00746 1.00845 3.13895 -1.12146 -1.01361 1.11689 3.13967 3.13954 -1.01206 1.00735 1.00757 3.13915 -1.12462 -1.01262 1.11896 3.13837 -1.51090 1.50344 0.56642 -2.70242 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0.00091 0.00094 0.00046 0.00072 0.00074 -0.00011 0.00002 -0.00045 -0.00033 -0.00045 -0.00032 -0.00002 -0.00001 0.00005 -0.00011 -0.00004 0.00003 0.00000 -0.00003 -0.00013 -0.00006 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00007 0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00014 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00007 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00021 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00003 -0.00026 0.00012 0.00008 -0.00007 0.00006 -0.00004 0.00003 0.00003 -0.00001 0.00007 -0.00006 0.00002 -0.00011 0.00006 0.00003 0.00007 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00013 0.00016 -0.00005 -0.00007 -0.00011 -0.00006 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00005 -0.00010 0.00016 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00014 -0.00014 0.00025 -0.00036 0.00016 0.00007 0.00004 -0.00006 0.00017 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00017 0.00024 -0.00003 0.00008 -0.00023 0.00011 -0.00006 -0.00001 0.00007 -0.00124 -0.00133 -0.00132 0.00001 -0.00014 -0.00043 -0.00007 0.00005 -0.00025 0.00010 -0.00048 -0.00014 -0.00118 -0.00124 -0.00090 -0.00096 -0.00103 -0.00068 -0.00059 -0.00045 -0.00045 -0.00056 -0.00042 -0.00042 -0.00056 -0.00041 -0.00042 -0.00021 -0.00020 -0.00024 -0.00026 -0.00025 -0.00029 -0.00028 -0.00028 -0.00031 -0.00101 -0.00076 -0.00096 -0.00112 -0.00087 -0.00108 -0.00112 -0.00087 -0.00108 -0.00042 -0.00042 -0.00042 -0.00041 -0.00041 -0.00041 -0.00038 -0.00038 -0.00039 -0.00040 -0.00030 -0.00021 -0.00064 -0.00054 -0.00044 -0.00040 -0.00030 -0.00021 -0.00019 -0.00019 -0.00021 -0.00020 -0.00020 -0.00022 -0.00019 -0.00019 -0.00021 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00127 0.00094 0.00123 0.00090 0.00120 0.00086 0.00013 0.00013 0.00013 0.00012 0.00012 0.00011 0.00014 0.00014 0.00014 0.00119 0.00144 0.00149 0.00120 0.00145 0.00150 0.00101 0.00126 0.00131 -0.00003 0.00009 -0.00035 -0.00023 -0.00030 -0.00018 2.81668 1.88048 2.41455 2.73411 1.90623 2.62658 1.88011 2.36770 2.59346 2.77117 1.93925 2.91933 2.91906 2.09041 2.09900 2.90375 2.09604 2.09534 2.92009 2.09919 2.09687 2.97330 2.09622 2.92003 2.09740 2.09868 2.92116 2.09852 2.09801 2.88707 2.08404 2.08802 2.91781 2.09615 2.09654 2.98973 2.87178 2.09142 2.09114 2.08950 2.09103 2.08250 2.08926 1.90947 1.92852 1.91722 2.13842 2.10706 2.00907 1.96501 1.90352 1.90799 1.91607 1.90882 1.85942 1.97596 1.90985 1.90923 1.88455 1.90805 1.87333 1.97261 1.91208 1.90605 1.90657 1.90683 1.85606 1.85810 1.93183 1.88171 1.98834 1.90637 1.89462 1.97773 1.90551 1.90836 1.90711 1.90656 1.85452 1.97777 1.90853 1.90785 1.90590 1.90584 1.85385 1.89744 1.92211 1.90948 1.87075 1.97007 1.89362 1.97240 1.90480 1.90529 1.91170 1.91191 1.85398 2.14215 2.10570 2.02786 1.94690 1.86460 1.94715 1.94168 1.86674 1.89720 1.93696 1.94703 1.93667 1.88144 1.87771 1.88123 1.95285 1.87748 1.96129 1.88732 1.86878 1.91498 2.14905 1.94362 2.19045 2.90547 0.73600 -1.33384 -1.47174 2.74101 0.63141 -0.03215 3.09816 0.23726 -2.77383 3.11148 0.10039 0.94708 3.07248 -1.13950 -1.94099 0.18442 2.25561 -3.13778 1.04250 -1.00524 -1.00650 -3.10941 1.12604 1.02020 -1.08271 -3.13044 3.14093 -1.01186 1.01453 1.01675 -3.13603 -1.10965 -1.01752 1.11288 3.13927 1.07765 -3.07137 -0.94975 -3.08831 -0.95415 1.16747 -1.05554 1.07862 -3.08295 3.13367 -1.01969 1.00247 1.00018 3.13001 -1.13102 -1.02356 1.10628 3.12843 0.46758 -1.57720 2.62615 -1.62550 2.61290 0.53307 2.52957 0.48479 -1.59505 3.13718 -1.01551 1.00725 1.00825 3.13875 -1.12168 -1.01380 1.11670 3.13946 3.13952 -1.01209 1.00731 1.00755 3.13913 -1.12466 -1.01262 1.11896 3.13836 -1.50963 1.50438 0.56766 -2.70153 2.65159 -0.61759 -1.04091 -3.13933 1.04589 3.11456 1.01615 -1.08182 1.08758 -1.01084 -3.10880 0.81727 2.88186 -1.33893 -1.26292 0.80167 2.86406 2.95082 -1.26777 0.79462 3.02538 -0.12782 -1.12912 2.00087 0.92194 -2.23126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000020 0.005769 0.001592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.603859e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 10 35 15 18 43 19 44 19 15 16 37 8 9 20 21 10 22 23 11 24 25 13 26 12 27 28 14 29 30 15 31 32 17 33 34 18 19 36 38 39 40 41 42 1.4905 0.9951 1.2777 1.4469 1.0088 1.3899 0.9949 1.2529 1.3725 1.4665 1.0262 1.5448 1.5447 1.1062 1.1107 1.5366 1.1092 1.1088 1.5452 1.1108 1.1096 1.5733 1.1093 1.5452 1.1099 1.1106 1.5458 1.1105 1.1102 1.5278 1.1028 1.1049 1.544 1.1092 1.1094 1.582 1.5197 1.1067 1.1066 1.1057 1.1065 1.102 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 10 18 19 15 15 16 8 8 8 9 9 20 7 7 7 10 10 22 7 7 7 11 11 24 1 1 1 8 8 13 9 9 9 12 12 27 11 11 11 14 14 29 10 10 10 15 15 31 12 12 12 17 17 33 2 2 6 6 6 6 18 18 19 14 14 14 38 38 39 3 3 3 16 16 41 4 4 5 1 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 35 43 44 16 37 37 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 13 26 13 26 26 12 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 17 33 34 33 34 34 6 13 13 18 19 36 19 36 36 38 39 40 39 40 40 16 41 42 41 42 42 5 16 16 109.4033 110.4971 109.8504 122.537 120.7183 115.1069 112.5904 109.0603 109.3225 109.7813 109.3652 106.5374 113.2099 109.43 109.3901 107.9836 109.3201 107.3325 113.0183 109.5564 109.2088 109.2387 109.254 106.3453 106.4539 110.6762 107.817 113.9276 109.2332 108.5573 113.3168 109.1763 109.3406 109.2695 109.2374 106.2572 113.3152 109.3521 109.3113 109.2005 109.1975 106.2187 108.7123 110.1297 109.4083 107.1918 112.8674 108.499 113.0092 109.1364 109.1646 109.5329 109.5447 106.2257 122.7441 120.6557 116.1739 111.57 106.8245 111.5598 111.2479 106.96 108.692 110.9794 111.556 110.963 107.7991 107.585 107.7871 111.8997 107.5579 112.3755 108.131 107.0862 109.714 123.135 111.3616 125.4998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 35 35 35 43 43 43 44 44 16 16 37 37 15 15 15 37 37 37 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 1 8 8 8 26 26 26 9 9 9 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 10 10 31 31 32 32 12 12 12 33 33 33 34 34 34 6 6 6 19 19 19 36 36 36 6 6 18 18 36 1 1 1 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 10 10 10 18 18 18 19 19 15 15 15 15 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 8 13 26 16 41 42 5 16 2 13 2 13 18 19 36 18 19 36 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 1 13 26 1 13 26 1 13 26 12 27 28 12 27 28 12 27 28 15 31 32 15 31 32 15 31 32 14 29 30 14 29 30 14 29 30 17 33 34 17 33 34 17 33 34 2 6 2 6 2 6 38 39 40 38 39 40 38 39 40 3 41 42 3 41 42 3 41 42 4 5 4 5 4 166.5422 42.2459 -76.3475 -84.325 157.0565 36.2012 -1.8378 177.509 13.6079 -158.934 178.3022 5.7603 54.3313 176.1115 -65.2373 -111.1551 10.6251 129.2763 -179.7476 59.7564 -57.5698 -57.6361 -178.1322 64.5416 58.4852 -62.0108 -179.337 179.9736 -57.9639 58.1417 58.2704 -179.6671 -63.5615 -58.2834 63.7791 179.8847 61.8029 -175.9329 -54.3612 -176.8829 -54.6187 66.953 -60.414 61.8502 -176.5781 179.5701 -58.3996 57.4614 57.3296 179.36 -64.7791 -58.6235 63.4069 179.2679 26.8137 -90.3493 150.4791 -93.0979 149.7391 30.5675 144.9566 27.7937 -91.3779 179.7583 -58.1733 57.7234 57.7799 179.8483 -64.255 -58.0756 63.9928 179.8896 179.8827 -57.9867 57.7168 57.7297 179.8603 -64.4362 -58.019 64.1116 179.8151 -86.5682 86.1407 32.4537 -154.8374 151.8563 -35.4349 -59.6472 -179.8778 59.918 178.4447 58.2141 -61.9901 62.3055 -57.925 -178.1292 46.7579 165.0359 -76.8007 -72.4286 45.8494 164.0128 169.0118 -72.7102 45.4532 173.3433 -7.3286 -64.6735 114.6546 52.8402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14279999999985 AuxInfo=1/0/N:17,14,12,11,9,7,8,13,18,10,16,15,19,6,3,1,2,4,5/CRV:12.3,13.3,17.1,19.1/rA:44OO1OOO1NCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s9;s11;s10;s12;s2s6s13;s6;s14;s3s16;s4s5s16;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s16;s6;s17;s17;s17;s18;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.160857 0.000000 2.997748 3.898762 0.000000 6.279156 4.999216 3.897812 0.000000 5.642947 4.932372 3.656432 2.244080 0.000000 3.311823 2.288293 2.769200 3.612988 2.806414 0.000000 3.048819 5.706041 4.285567 7.553651 6.136368 4.780728 0.000000 2.343109 4.371617 3.429864 6.309192 4.889230 3.295758 1.534523 0.000000 4.345048 6.821469 4.709270 7.724908 6.134933 5.475438 1.534061 2.532733 0.000000 1.446688 3.366572 3.722905 6.560076 5.483289 3.157673 2.533507 1.532675 3.895475 0.000000 5.398387 8.150843 5.938519 9.133011 7.604679 6.958154 2.533558 3.897433 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3.633863 8.648148 8.929640 0.000000 4.777991 2.895406 3.418854 2.608214 3.197126 2.137332 6.696713 5.500198 7.449821 5.104173 8.760566 9.707094 4.339062 11.050198 2.866988 1.106728 12.088381 2.179214 2.147647 6.532209 7.495085 6.003176 4.752900 7.823199 6.909186 6.115655 8.638100 9.382827 10.000886 9.303106 4.934950 4.680241 10.949474 11.546742 4.621856 0.000000 3.741609 3.244233 3.217617 3.789650 2.203041 1.026198 4.575985 3.166473 5.164713 3.281822 6.649447 7.530895 2.619002 8.995197 2.091806 2.116766 9.997743 3.190989 2.409618 4.841023 5.343960 3.338442 2.452830 5.264502 4.757138 4.307997 6.837546 7.200117 7.604041 7.258595 3.606745 2.421399 9.131337 9.407457 4.071365 2.909212 0.000000 9.572864 12.035610 9.569306 11.649307 10.148270 10.758917 6.717807 7.847333 5.316561 9.222232 4.282658 2.842624 10.423639 2.198195 11.109403 11.258175 1.106587 10.942390 10.877644 7.076923 6.836736 7.780677 7.966891 5.194729 5.503914 9.294963 4.813226 4.471122 2.614583 3.165499 11.228217 10.177438 3.108231 2.549327 10.554556 12.364307 10.093568 0.000000 10.040677 12.657190 9.985745 12.310169 11.063096 11.565708 7.356106 8.659506 6.098610 9.927330 4.780845 3.540336 11.260920 2.204811 11.859607 11.941343 1.105717 11.400085 11.644229 7.469509 7.459530 8.788588 8.774093 6.262087 6.269584 9.978397 4.938306 4.938380 3.818439 3.820938 12.044131 11.170229 2.530935 2.529400 10.993875 13.041208 11.014864 1.787509 0.000000 9.339579 11.752155 8.890528 10.848656 9.630898 10.434657 6.722100 7.850206 5.317507 9.226022 4.284982 2.844459 10.443854 2.197943 10.899306 10.708324 1.106529 10.249520 10.253217 6.855744 7.071387 7.986782 7.767886 5.490058 5.205910 9.461593 4.474436 4.815443 3.165168 2.619053 11.329875 10.297864 2.546704 3.108269 10.317313 11.807707 9.838273 1.785725 1.787326 0.000000 4.538680 4.061669 2.066381 2.572161 3.757334 3.433355 6.170649 5.489694 6.755994 5.390226 7.760795 8.638319 5.374258 9.788739 4.106745 2.191381 10.807133 1.102012 2.676836 5.664440 7.107151 6.311238 4.625223 7.429831 6.065688 6.417726 7.364074 8.519652 9.179978 8.116859 6.133947 5.893112 9.473450 10.396893 4.614749 2.571161 4.004526 11.280190 11.660880 10.432011 0.000000 3.381186 2.494442 2.129253 3.863693 4.465876 2.881178 5.727690 4.932640 6.687613 4.352810 7.738282 8.865391 4.237095 10.018846 2.933731 2.180086 11.210375 1.105590 3.469947 5.215030 6.471572 5.789639 4.353769 7.341504 6.262826 5.267309 7.369354 8.298647 9.371211 8.557262 4.777917 4.999255 9.733420 10.453781 3.143342 2.374713 3.752139 11.650062 12.049320 11.006071 1.805197 0.000000 1.818581 3.140472 1.008755 4.612352 4.214902 2.813976 3.473021 2.936820 4.421995 2.774727 5.445448 6.625106 3.403348 7.786576 2.843403 2.913064 9.025820 2.033034 3.776662 2.946074 4.295479 3.951290 2.428577 5.149941 4.092505 3.717049 5.127181 5.998009 7.133954 6.417279 4.210808 4.075623 7.564303 8.178669 2.317608 3.778106 3.195878 9.441186 9.869945 8.912728 2.893612 2.304724 0.000000 6.893609 6.139609 4.452448 0.994915 2.415497 4.358209 7.622183 6.726896 7.679584 7.122793 8.854407 9.281386 6.761229 10.591613 5.653787 3.275596 11.245984 3.871196 1.964900 7.518306 8.665274 7.118899 5.647719 8.005289 6.750954 8.230713 8.762641 9.766253 9.561225 8.530564 7.677314 6.727722 10.510330 11.362538 7.174287 3.543711 4.308697 11.515786 12.218187 10.673945 3.399445 4.804605 5.313967 0.000000 0.4916658 0.1364510 0.1174449 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= 226 227 227 227 227 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 11208 LenP2D= 34747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.41D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 228 229 229 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -939.547745819407 -939.534116349282 0.013629470125 -939.923714617481 -0.389598268200 -939.906684207451 0.017030410030 -940.053086397844 -0.146402190393 -940.075796586805 -0.022710188960 -940.076380380330 -0.000583793525 -940.076473369675 -0.000092989346 -940.076484632608 -0.000011262933 -940.076521515552 -0.000036882944 -940.076521694712 -0.000000179160 -940.076521682057 0.000000012655 -940.076521828768 -0.000000146711 -940.076521839952 -0.000000011184 -940.076521840184 -0.000000000232 -940.076521840228 -0.000000000044 -940.076521840233 -0.000000000005 -940.076521840 17 9.362799101164e+02 -5.227337479614e+03 1.836241973166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.27078551e-01 5.18468895e-01 3.47656069e-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 41 42 43 44 8 8 8 8 8 7 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 1 1 1 1 -0.000709510 -0.009120807 -0.024868825 -0.051939140 0.029566155 -0.042576560 0.027975580 0.006408932 0.000568510 -0.020477604 -0.012407851 -0.017060568 0.046729276 -0.011125199 0.053295164 0.001885375 0.003337874 -0.011383694 -0.001920601 -0.003950391 -0.001793915 0.003025267 0.000930082 0.001597651 0.001409598 0.003794169 -0.003468175 0.002222993 -0.001300032 0.011736117 -0.002225959 -0.005114320 0.002257497 0.003122026 0.004001847 -0.002848381 -0.001092456 0.016722809 0.015751283 0.000693143 -0.000782375 0.000039178 0.040307864 -0.039639941 0.043855484 -0.014531564 0.007183294 0.013391633 0.006044163 -0.000754297 -0.001335614 -0.008342793 -0.004901291 -0.011999886 -0.035345903 0.017486596 -0.039256652 -0.000649713 -0.001061568 0.001094236 0.000380552 0.001014194 0.002279059 0.001065256 0.002055030 0.001904855 0.002241583 0.004817694 0.003228422 0.000415552 0.000788400 0.002238115 -0.000246547 0.000250235 -0.001264726 0.001289360 -0.004190317 0.005731685 -0.000499582 -0.000792119 -0.001482626 0.000579279 0.001020577 0.001945061 0.000447036 0.000819608 0.002127825 -0.000446330 -0.000604306 -0.001817534 -0.001041313 -0.004762048 -0.004149498 0.001644442 -0.003109829 -0.002139851 -0.001062258 -0.000139607 -0.000966681 -0.000493124 0.000916153 0.001204946 -0.005328016 0.005936582 -0.004119195 0.015118813 -0.006291094 0.001944042 -0.002162121 0.001949104 0.002768344 -0.000619202 -0.000773668 0.006871253 0.006943618 0.000093935 -0.001676342 -0.003053152 -0.004920039 -0.003465344 -0.006861823 0.004653247 0.002429705 -0.005112478 -0.000050195 0.001009107 -0.002493777 -0.001771059 -0.002465087 0.003114191 0.003815833 0.000869981 0.053295164 0.013388548 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -940.097820065959 -940.097846583147 -0.000026517189 -940.097845339731 0.000001243416 -940.097846876666 -0.000001536935 -940.097846912403 -0.000000035736 -940.097846923576 -0.000000011173 -940.097846924293 -0.000000000717 -940.097846924337 -0.000000000044 -940.097846924362 -0.000000000025 -940.097846924 9 9.355404286236e+02 -5.220518132323e+03 1.833317589187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 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= 28920 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13232 0.85953 0.93696 0.93253 1.19617 1.22264 1.02458 0.41664 0.47344 0.31277 1.13250 0.85920 0.96829 0.86972 1.07737 1.25490 1.04850 0.35480 0.42199 0.30726 1.13230 0.85955 0.93868 0.90872 0.98999 1.13894 1.32311 0.27459 0.35269 0.54334 1.13235 0.85938 0.95444 0.88603 1.23214 1.00038 1.21735 0.47163 0.20619 0.44599 1.13254 0.85916 0.97683 0.85478 1.03811 1.29276 1.04387 0.33196 0.44735 0.26636 1.15916 0.83111 0.82616 0.71197 1.11192 0.96374 1.03936 0.37321 0.08351 0.28029 1.17429 0.81421 0.72298 0.62329 0.85472 0.88920 0.91439 0.05144 0.13512 0.18138 1.17428 0.81415 0.72480 0.62666 0.87530 0.89048 0.90069 0.09515 0.13959 0.19604 1.17430 0.81422 0.72318 0.62190 0.86882 0.88896 0.89511 0.07450 0.15260 0.16603 1.17452 0.81403 0.74371 0.56219 0.88300 0.94475 0.68281 0.06366 0.17972 -0.00367 1.17431 0.81422 0.72389 0.61854 0.86573 0.88787 0.89820 0.07314 0.14306 0.17596 1.17432 0.81424 0.72487 0.61208 0.86675 0.88785 0.89483 0.06343 0.14807 0.16735 1.17425 0.81411 0.72345 0.68714 0.86064 0.92348 0.90251 0.08909 0.22890 0.18887 1.17431 0.81428 0.72451 0.60699 0.86271 0.88732 0.89866 0.08154 0.13342 0.17303 1.17455 0.81406 0.78884 0.27484 0.80306 0.85618 0.81569 0.11049 0.07445 0.07608 1.17433 0.81407 0.73804 0.57331 0.94413 0.80585 0.86147 0.14290 0.04252 0.01667 1.17427 0.81436 0.72499 0.68406 0.89934 0.88941 0.90963 0.19821 0.18241 0.22006 1.17441 0.81423 0.74229 0.62551 0.72649 0.99205 0.86238 0.05813 0.25211 0.12663 1.17466 0.81391 0.80957 0.23674 0.74554 0.87943 0.80154 0.14278 0.11678 0.11712 0.51178 0.25276 0.51349 0.30720 0.51275 0.28313 0.51004 0.25805 0.51390 0.30238 0.51305 0.28139 0.51750 0.26168 0.51339 0.29036 0.51373 0.29954 0.51361 0.30060 0.51338 0.29564 0.50966 0.23618 0.50970 0.26381 0.51409 0.28922 0.51423 0.29215 0.47320 0.14684 0.50483 0.21824 0.48221 0.16520 0.51100 0.28017 0.51143 0.27374 0.51090 0.27848 0.51420 0.24413 0.51185 0.24546 0.45789 0.14793 0.47046 0.13837 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O N 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 H H H H -0.507586 -0.294534 -0.461898 -0.405875 -0.243736 -0.380429 -0.361019 -0.437152 -0.379630 -0.044734 -0.374922 -0.353781 -0.592432 -0.356773 0.211767 -0.113300 -0.696739 -0.374242 0.161932 0.235465 0.179310 0.204121 0.231906 0.183726 0.205565 0.220812 0.196251 0.186737 0.185787 0.190984 0.254150 0.226484 0.196686 0.193619 0.379965 0.276931 0.352586 0.208832 0.214834 0.210612 0.241672 0.242695 0.394185 0.391169 0.00000 2.11581380e-03 8.86423139e-02 8.82602401e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0054 0.2253 2.2434 2.2546 -119.5818 -106.6431 -119.3849 11.2590 -1.3150 5.4399 -4.3785 8.5601 -4.1816 11.2590 -1.3150 5.4399 -71.8428 -33.1283 1.4793 -53.7959 -46.9891 5.6975 -26.9653 18.3804 4.0140 -4.5760 -9739.2617 -1770.9502 -676.9938 567.8183 -215.6866 516.0017 -4.4075 -127.8016 -25.8110 -1930.7902 -1695.3321 -493.1162 24.7472 -76.8227 64.5134 0 -940.0978469 5.422E-9 2.231E-5 -3.2553099,6.3642373,-3.1089273,8.3707812,-0.9776862,4.0444369 C01 [X(C13H25N1O5)] 0.0021158 0.0886423 0.8826024 @ 0.000008908 0.000039994 -0.000028235 0.000041333 -0.000051787 0.000017244 -0.000064768 0.000041213 -0.000001803 -0.000000840 -0.000000897 0.000016629 -0.000022326 -0.000008515 -0.000017388 -0.000016486 0.000027544 -0.000046781 -0.000006020 -0.000002163 -0.000002818 -0.000003730 0.000022113 -0.000022922 -0.000009083 -0.000008491 0.000002399 0.000009668 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0.000001532 -0.000000988 0.000004918 0.000004590 -0.000002672 -0.000003047 -0.000000948 -0.000001955 -0.000011108 0.000009757 0.000001014 0.000000908 0.000012260 -0.000008656 -0.000000243 0.000004389 0.000011087 0.000017003 0.000018391 -0.000006378 -0.000041209 0.000022021 -0.000002842 0.000010837 0.000016968 250.14279999999985 AuxInfo=1/0/N:17,14,12,11,9,7,8,13,18,10,16,15,19,6,3,1,2,4,5/CRV:12.3,13.3,17.1,19.1/rA:44OO1OOO1NCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s9;s11;s10;s12;s2s6s13;s6;s14;s3s16;s4s5s16;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s16;s6;s17;s17;s17;s18;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000193310 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C13H25NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14279999999985 0 1 AuxInfo=1/0/N:17,14,12,11,9,7,8,13,18,10,16,15,19,6,3,1,2,4,5/CRV:12.3,13.3,17.1,19.1/rA:44OO1OOO1NCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s9;s11;s10;s12;s2s6s13;s6;s14;s3s16;s4s5s16;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s16;s6;s17;s17;s17;s18;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32718.inp" -scrdir="/scratch/" chk=000193310-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 000193310 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 16 16 16 16 16 14 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 0.000058 0.079644 0.025603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.534092e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1511.5622631112 240 556 240 75 75 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14279999999985 AuxInfo=1/0/N:17,14,12,11,9,7,8,13,18,10,16,15,19,6,3,1,2,4,5/CRV:12.3,13.3,17.1,19.1/rA:44OO1OOO1NCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s9;s11;s10;s12;s2s6s13;s6;s14;s3s16;s4s5s16;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s16;s6;s17;s17;s17;s18;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.900667 0.000000 2.823648 3.602261 0.000000 6.161870 5.234576 3.782998 0.000000 5.415982 4.957912 3.686113 2.324986 0.000000 3.378697 2.326627 2.869380 3.641432 2.703484 0.000000 2.955355 5.512027 4.118873 7.217909 5.806985 4.881740 0.000000 2.424957 4.352804 3.589824 6.267530 4.707111 3.520016 1.544848 0.000000 4.360216 6.741663 4.795855 7.467097 5.911536 5.680205 1.544699 2.570218 0.000000 1.490531 3.230574 3.658773 6.481799 5.228846 3.232564 2.572722 1.536636 3.947825 0.000000 5.343523 7.974128 5.807385 8.670329 7.286837 7.095989 2.576921 3.954063 1.545231 5.149564 0.000000 6.748165 9.242015 6.821356 9.256891 7.818584 8.096897 3.961306 5.151986 2.581779 6.494236 1.545206 0.000000 2.520531 2.440771 4.099336 6.078339 4.809369 2.463276 3.988206 2.607241 5.176568 1.573327 6.525463 7.757903 0.000000 7.857275 10.497818 7.992939 10.569903 9.269491 9.502657 5.159155 6.499524 3.965239 7.731798 2.582240 1.545812 9.090972 0.000000 2.672743 1.277699 3.300121 4.861384 4.063273 1.372469 4.734157 3.391882 5.839796 2.520295 7.189350 8.374293 1.527811 9.714524 0.000000 4.073200 2.869897 2.510708 2.404193 2.467958 1.466471 5.701170 4.553029 6.377635 4.361988 7.686999 8.606251 3.822313 9.955822 2.489826 0.000000 9.236640 11.772336 9.126150 11.348467 10.024764 10.585515 6.501828 7.728697 5.158493 9.056188 3.961002 2.576718 10.334415 1.544036 10.925389 10.984001 0.000000 3.541678 3.060607 1.446889 2.995501 3.524927 2.521709 5.375375 4.574323 6.123704 4.338946 7.219830 8.217734 4.289080 9.422433 3.046505 1.581986 10.524575 0.000000 5.139291 4.332178 3.130825 1.389908 1.252948 2.397946 6.101382 5.019656 6.422757 5.252865 7.738831 8.410514 4.799971 9.798267 3.715738 1.519706 10.648935 2.560222 0.000000 2.577749 5.344474 3.606122 7.052880 5.975259 4.957623 1.106206 2.174026 2.183203 2.795608 2.813554 4.258457 4.288710 5.286178 4.772523 5.558837 6.691852 4.935091 6.067298 0.000000 3.346889 5.956101 5.056386 8.227078 6.772882 5.613826 1.110747 2.180796 2.181218 2.808163 2.808957 4.248762 4.256898 5.278758 5.246918 6.558374 6.680974 6.251629 7.068852 1.776777 0.000000 3.385840 4.920404 4.529105 6.740102 4.892175 3.901718 2.181006 1.109159 2.812718 2.154974 4.250794 5.282229 2.785764 6.689043 3.824898 5.096175 7.819406 5.395313 5.417151 3.090198 2.523537 0.000000 2.658958 4.186698 2.819450 5.229250 3.688817 2.887752 2.180239 1.108822 2.794618 2.172134 4.238163 5.266382 2.864076 6.674504 3.167197 3.724927 7.803802 3.796842 4.010853 2.533590 3.096103 1.786760 0.000000 4.968499 7.128094 5.526732 7.851730 6.041426 5.920723 2.183763 2.801093 1.110843 4.238005 2.180116 2.805661 5.277713 4.251059 6.105584 6.768811 5.271232 6.753069 6.723365 3.099466 2.538709 2.586199 3.117697 0.000000 4.485594 6.626997 4.240934 6.614736 5.136107 5.305810 2.178353 2.796557 1.109620 4.229952 2.179406 2.815551 5.305296 4.255048 5.705243 5.808550 5.281010 5.557985 5.664895 2.535269 3.095455 3.143593 2.562039 1.777360 0.000000 2.112812 3.936133 4.658757 7.588161 6.297300 4.269372 2.772074 2.171345 4.220274 1.109271 5.241147 6.652749 2.194698 7.784638 3.395733 5.433676 9.163563 5.364867 6.355343 3.072142 2.547955 2.526368 3.086699 4.431034 4.751296 0.000000 5.149828 7.865344 5.455477 8.532086 7.421047 7.152054 2.806709 4.243772 2.178606 5.271110 1.109901 2.179794 6.720344 2.809625 7.220337 7.583964 4.249826 6.899250 7.711859 2.588011 3.137737 4.786006 4.432179 3.094706 2.528242 5.413975 0.000000 5.563902 8.283871 6.500923 9.525535 8.078804 7.617244 2.802189 4.242274 2.181239 5.268554 1.110577 2.179881 6.692256 2.811702 7.535001 8.340554 4.249843 7.889496 8.521777 3.130402 2.575851 4.438624 4.773589 2.540787 3.095858 5.123372 1.776348 0.000000 7.155593 9.528299 7.357547 9.577321 7.924869 8.270943 4.251010 5.271899 2.813899 6.673734 2.181305 1.110493 7.825758 2.179870 8.563212 8.904682 2.801978 8.700916 8.649003 4.792736 4.439487 5.166137 5.448075 2.580150 3.146458 6.785547 3.096288 2.535379 0.000000 6.837038 9.164622 6.450414 8.587022 7.249821 7.841820 4.252353 5.270753 2.809630 6.673781 2.180574 1.110221 7.847411 2.179628 8.285231 8.197622 2.804096 7.812029 7.849205 4.456330 4.786298 5.464845 5.148845 3.124432 2.586924 7.005934 2.536542 3.095979 1.776088 0.000000 3.029954 2.576822 4.971718 6.942921 5.801869 3.320196 4.725957 3.491938 6.019547 2.210388 7.285243 8.583506 1.102817 9.858949 2.132235 4.609278 11.151100 5.039781 5.714154 4.995813 4.781890 3.597697 3.910251 6.095087 6.265821 2.359791 7.471412 7.320549 8.635373 8.761450 0.000000 3.412484 3.320114 4.643383 6.165040 4.552769 2.660266 4.156479 2.666627 5.106747 2.202634 6.549948 7.642919 1.104937 9.050990 2.206151 4.123320 10.196627 4.863424 4.808070 4.691913 4.435198 2.418172 2.882858 4.987629 5.220118 2.739504 6.908752 6.731599 7.564591 7.719953 1.791744 0.000000 7.724583 10.412523 7.737499 10.452309 9.370903 9.540955 5.275553 6.677021 4.249583 7.810963 2.809043 2.178105 9.229172 1.109236 9.734365 9.872573 2.181680 9.175453 9.772631 5.167628 5.459592 7.038631 6.796011 4.782412 4.440230 7.900351 2.579631 3.134940 3.093546 2.532077 9.994967 9.311072 0.000000 8.005016 10.731693 8.506385 11.279321 9.902277 9.895377 5.272229 6.676331 4.251246 7.808687 2.807456 2.178625 9.209007 1.109444 9.970204 10.465719 2.181988 9.941189 10.425222 5.457387 5.155630 6.808403 7.024165 4.445877 4.787187 7.703070 3.128307 2.579786 2.535004 3.093719 9.882629 9.181523 1.774543 0.000000 0.995110 2.317359 3.248371 6.353602 5.829818 3.493555 3.916158 3.291566 5.347884 2.048766 6.309436 7.732190 2.578882 8.812031 2.511881 4.126726 10.208806 3.600735 5.396642 3.526296 4.191393 4.144854 3.503866 5.922778 5.471607 2.489223 6.081519 6.477975 8.139269 7.825932 2.788114 3.633863 8.648149 8.929639 0.000000 4.777990 2.895406 3.418854 2.608215 3.197125 2.137332 6.696713 5.500197 7.449822 5.104173 8.760566 9.707094 4.339062 11.050197 2.866987 1.106728 12.088380 2.179213 2.147647 6.532209 7.495085 6.003175 4.752900 7.823199 6.909186 6.115655 8.638100 9.382827 10.000886 9.303106 4.934950 4.680240 10.949474 11.546742 4.621856 0.000000 3.741609 3.244233 3.217617 3.789650 2.203041 1.026198 4.575985 3.166473 5.164713 3.281822 6.649447 7.530895 2.619002 8.995197 2.091806 2.116766 9.997743 3.190989 2.409619 4.841023 5.343960 3.338442 2.452831 5.264502 4.757138 4.307997 6.837546 7.200117 7.604042 7.258595 3.606745 2.421399 9.131337 9.407457 4.071365 2.909212 0.000000 9.572865 12.035610 9.569306 11.649308 10.148271 10.758918 6.717807 7.847334 5.316561 9.222232 4.282658 2.842624 10.423639 2.198195 11.109404 11.258175 1.106587 10.942391 10.877645 7.076923 6.836736 7.780678 7.966891 5.194730 5.503914 9.294964 4.813225 4.471123 2.614583 3.165500 11.228217 10.177438 3.108231 2.549327 10.554557 12.364307 10.093569 0.000000 10.040677 12.657191 9.985744 12.310169 11.063096 11.565708 7.356106 8.659507 6.098610 9.927330 4.780844 3.540336 11.260919 2.204811 11.859607 11.941343 1.105717 11.400085 11.644230 7.469508 7.459530 8.788588 8.774093 6.262087 6.269584 9.978397 4.938306 4.938381 3.818439 3.820938 12.044131 11.170229 2.530935 2.529401 10.993875 13.041208 11.014864 1.787509 0.000000 9.339579 11.752155 8.890527 10.848656 9.630898 10.434657 6.722100 7.850206 5.317507 9.226022 4.284981 2.844459 10.443853 2.197943 10.899306 10.708324 1.106529 10.249520 10.253217 6.855744 7.071386 7.986783 7.767886 5.490058 5.205910 9.461593 4.474435 4.815444 3.165168 2.619053 11.329875 10.297864 2.546703 3.108269 10.317313 11.807706 9.838273 1.785726 1.787326 0.000000 4.538679 4.061669 2.066381 2.572161 3.757334 3.433355 6.170648 5.489693 6.755995 5.390226 7.760795 8.638319 5.374257 9.788739 4.106744 2.191381 10.807133 1.102012 2.676837 5.664439 7.107151 6.311238 4.625223 7.429831 6.065688 6.417726 7.364074 8.519652 9.179978 8.116859 6.133947 5.893111 9.473450 10.396892 4.614748 2.571161 4.004526 11.280191 11.660880 10.432011 0.000000 3.381186 2.494442 2.129254 3.863693 4.465876 2.881178 5.727691 4.932640 6.687613 4.352810 7.738283 8.865391 4.237095 10.018847 2.933730 2.180086 11.210374 1.105590 3.469947 5.215030 6.471572 5.789639 4.353769 7.341504 6.262827 5.267309 7.369354 8.298647 9.371211 8.557263 4.777917 4.999254 9.733420 10.453781 3.143342 2.374713 3.752139 11.650063 12.049320 11.006071 1.805197 0.000000 1.818581 3.140473 1.008755 4.612352 4.214902 2.813977 3.473022 2.936820 4.421995 2.774727 5.445448 6.625106 3.403347 7.786575 2.843403 2.913065 9.025819 2.033034 3.776663 2.946074 4.295479 3.951291 2.428577 5.149941 4.092505 3.717049 5.127181 5.998009 7.133954 6.417279 4.210808 4.075623 7.564303 8.178668 2.317608 3.778107 3.195878 9.441186 9.869945 8.912727 2.893612 2.304724 0.000000 6.893609 6.139609 4.452449 0.994915 2.415498 4.358209 7.622183 6.726896 7.679585 7.122794 8.854407 9.281387 6.761229 10.591614 5.653787 3.275596 11.245984 3.871197 1.964899 7.518306 8.665274 7.118899 5.647719 8.005289 6.750955 8.230713 8.762641 9.766254 9.561226 8.530564 7.677314 6.727722 10.510330 11.362538 7.174288 3.543711 4.308698 11.515787 12.218188 10.673945 3.399445 4.804605 5.313967 0.000000 C13H25NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14279999999985 AuxInfo=1/0/N:17,14,12,11,9,7,8,13,18,10,16,15,19,6,3,1,2,4,5/CRV:12.3,13.3,17.1,19.1/rA:44OO1OOO1NCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s9;s11;s10;s12;s2s6s13;s6;s14;s3s16;s4s5s16;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s16;s6;s17;s17;s17;s18;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4916658 0.1364510 0.1174449 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= 13530 NPrTT= 67635 LenC2= 11208 LenP2D= 34747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.41D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 228 228 228 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -939.578197495975 -939.488923716280 0.089273779695 -939.910545700284 -0.421621984004 -939.846990834499 0.063554865786 -940.048167813795 -0.201176979296 -940.097177404640 -0.049009590845 -940.097606145515 -0.000428740875 -940.097891198028 -0.000285052513 -940.097938466004 -0.000047267976 -940.097940957405 -0.000002491400 -940.097842272721 0.000098684684 -940.097842478732 -0.000000206011 -940.097842556486 -0.000000077755 -940.097842626708 -0.000000070222 -940.097842635349 -0.000000008641 -940.097842635904 -0.000000000555 -940.097842635940 -0.000000000035 -940.097842635941 -0.000000000002 -940.097842636 18 9.355404304023e+02 -5.220518304573e+03 1.833317768424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391022. IVT= 194722 IEndB= 194722 NGot= 939524096 MDV= 521131715 LenX= 521131715 LenY= 521073674 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= 28920 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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=425209159. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 1.75D+02 4.47D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 6.94D+01 2.81D+00. 132 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 5.98D-02 2.56D-02. 131 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 4.61D-05 5.29D-04. 65 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.25D-09 3.66D-06. 5 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.21D-13 5.76D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 597 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.039 0.983 169.467 -8.547 -0.252 140.911 253.286 -0.016 273.341 -36.044 -9.905 263.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3321.500S 2017-10-22T16:42:14.000+02:00 -18.83093 -18.78788 -18.78193 -18.74467 -18.74052 -14.04006 -10.05706 -10.01441 -9.97386 -9.96965 -9.94745 -9.92297 -9.90082 -9.88728 -9.88416 -9.88365 -9.88196 -9.88116 -9.87558 -1.03870 -0.96355 -0.95804 -0.94111 -0.91296 -0.85964 -0.74122 -0.72458 -0.71145 -0.69106 -0.66086 -0.61844 -0.61039 -0.58483 -0.56397 -0.53809 -0.53356 -0.51280 -0.50619 -0.49183 -0.46701 -0.45839 -0.44416 -0.43532 -0.43334 -0.42337 -0.41890 -0.40286 -0.39933 -0.38897 -0.38491 -0.37301 -0.36767 -0.36082 -0.35510 -0.35377 -0.34801 -0.34201 -0.33130 -0.32665 -0.31924 -0.31450 -0.30161 -0.29568 -0.29110 -0.28954 -0.27511 -0.27458 -0.26946 -0.26792 -0.25898 -0.25559 -0.24018 -0.23367 -0.21606 -0.20863 -0.06966 -0.04264 0.02021 0.02703 0.05622 0.07283 0.08521 0.09256 0.09446 0.09720 0.10683 0.11085 0.11462 0.12019 0.12652 0.13159 0.13343 0.13868 0.14508 0.15018 0.15496 0.16087 0.16367 0.16546 0.17114 0.17970 0.18326 0.18497 0.18631 0.19011 0.19365 0.20006 0.20244 0.20664 0.21446 0.21841 0.22553 0.23316 0.23656 0.24124 0.24813 0.24971 0.25473 0.26577 0.27545 0.28293 0.29509 0.29973 0.30411 0.30857 0.31243 0.31639 0.32207 0.32712 0.33501 0.34162 0.35321 0.36446 0.36542 0.36937 0.37458 0.37714 0.38150 0.39027 0.39969 0.41606 0.41792 0.42624 0.43061 0.44811 0.45071 0.46619 0.47068 0.48675 0.49573 0.50192 0.50259 0.50843 0.52734 0.52844 0.54233 0.56070 0.57614 0.58744 0.60358 0.61154 0.64543 0.66087 0.69088 0.70797 0.71296 0.74179 0.75464 0.77675 0.79325 0.79714 0.81803 0.83893 0.84733 0.85239 0.86217 0.86702 0.89848 0.90580 0.91569 0.93937 0.94810 0.96737 0.96925 0.98184 0.99342 1.00378 1.00416 1.01472 1.02445 1.03475 1.03900 1.05523 1.06096 1.08727 1.08937 1.10930 1.11734 1.12506 1.13455 1.14452 1.15620 1.16644 1.17728 1.18540 1.19567 1.21556 1.24104 1.25390 1.28748 1.32724 1.33638 1.35898 1.42805 1.49723 1.53330 1.58744 1.65579 1.68735 1.73635 1.77407 22.36234 22.42433 22.49333 22.53906 22.55616 22.58459 22.59673 22.61896 22.63172 22.64954 22.67324 22.69074 22.69508 31.49138 41.44139 41.48211 41.50610 41.54185 41.57780 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O N 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 H H H H -0.507574 -0.294563 -0.461905 -0.405859 -0.243749 -0.380443 -0.361019 -0.437127 -0.379658 -0.044821 -0.374939 -0.353818 -0.592300 -0.356685 0.211843 -0.113376 -0.696811 -0.374194 0.161939 0.235458 0.179323 0.204117 0.231897 0.183732 0.205585 0.220837 0.196253 0.186755 0.185791 0.191006 0.254103 0.226454 0.196663 0.193606 0.379968 0.276932 0.352593 0.208844 0.214835 0.210631 0.241649 0.242696 0.394176 0.391152 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 O N C C C C C C C C C C C C C -0.127606 -0.294563 -0.067730 -0.014707 -0.243749 -0.027849 0.053763 -0.001114 0.009659 0.176017 0.008069 0.022978 -0.111743 0.033584 0.211843 0.163556 -0.062501 0.110152 0.161939 0.00000 2.84593842e-02 -1.21093434e-01 -8.78280040e-01 1.83039469e+02 9.82866825e-01 1.69466650e+02 -8.54670606e+00 -2.52148485e-01 1.40910566e+02 -7.8700 -3.4121 0.0006 0.0008 0.0009 8.8499 14.4785 29.9945 36.8885 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2719 29.8540 36.6800 48.1713 51.8984 69.0611 89.3610 90.7125 98.8429 110.5099 127.1901 135.6830 142.0286 155.2671 175.5849 193.5762 222.1799 235.4879 256.4535 259.5105 274.4131 312.7917 335.7397 358.7584 388.3293 446.5534 462.4835 465.4130 510.3924 519.2731 522.5260 559.8825 606.9202 649.6290 674.3447 722.1157 729.1285 748.0177 749.8013 757.1270 784.0753 803.2492 813.7168 849.8220 877.4729 888.6683 901.1578 916.1784 953.3170 974.5184 995.1949 1001.7584 1004.4182 1020.9882 1035.0065 1043.1977 1057.0446 1065.6012 1080.8058 1082.4848 1105.5956 1120.0239 1132.3624 1166.0009 1188.8692 1204.2325 1217.7352 1225.7559 1228.8847 1237.9701 1258.1292 1264.7057 1268.6424 1277.2231 1282.1891 1286.8175 1294.3917 1298.6965 1308.4631 1324.2366 1339.8648 1352.9153 1353.4377 1356.6162 1381.5792 1387.6074 1388.1479 1426.3876 1455.6706 1458.6986 1462.4693 1462.9611 1468.6337 1469.0785 1476.2844 1477.3557 1483.7812 1488.6658 1503.5224 1594.8388 1651.8255 2950.4151 2950.8663 2957.1409 2962.0923 2967.2157 2969.4901 2970.8385 2978.5867 2986.3318 2997.7309 3010.1443 3014.1443 3016.4280 3022.9700 3024.5174 3034.6835 3055.1150 3067.6035 3069.5211 3089.3915 3093.5000 3218.3057 3486.8878 3497.6553 3527.4312 5.2997 5.1645 1.5716 4.2368 4.5974 6.7305 2.2120 3.6802 3.8791 4.5755 4.3920 2.6460 2.2211 3.4652 3.4449 6.6943 4.6689 1.1120 3.7607 4.1111 4.4775 3.9061 3.4181 3.0675 2.8237 2.9665 3.2762 2.5675 2.1636 3.0719 1.8101 3.3650 1.9263 2.6045 1.2475 1.0627 1.1119 2.3939 3.2303 1.7436 1.2482 2.2692 1.9377 2.2036 2.1976 1.8799 2.2853 1.6209 2.1649 3.3555 3.3999 3.6567 1.5827 2.1692 2.8396 2.1407 2.7546 2.3076 2.4367 2.1749 1.5774 1.9356 2.2361 1.6739 1.7034 1.1225 1.2552 1.2768 1.3672 1.3555 1.3157 1.2503 1.3080 1.4953 1.0421 1.2123 1.0838 1.1839 1.3077 1.3526 1.4168 1.6337 1.6537 1.5995 1.6062 1.5365 1.2913 1.1281 1.0893 1.1143 1.0729 1.0682 1.0807 1.1019 1.0778 1.0431 1.0845 1.0910 2.1123 7.1330 7.9533 1.0590 1.0592 1.0602 1.0641 1.0589 1.0623 1.0367 1.0847 1.0955 1.0981 1.0649 1.0972 1.0684 1.0794 1.0947 1.1042 1.1020 1.1007 1.0992 1.1030 1.1051 1.0710 1.0779 1.0658 1.0643 0.0006 0.0027 0.0012 0.0058 0.0073 0.0189 0.0104 0.0178 0.0223 0.0329 0.0419 0.0287 0.0264 0.0492 0.0626 0.1478 0.1358 0.0363 0.1457 0.1631 0.1987 0.2252 0.2270 0.2326 0.2509 0.3485 0.4129 0.3277 0.3321 0.4880 0.2912 0.6215 0.4181 0.6476 0.3342 0.3265 0.3483 0.7892 1.0700 0.5889 0.4521 0.8626 0.7559 0.9377 0.9969 0.8747 1.0934 0.8016 1.1592 1.8776 1.9840 2.1621 0.9408 1.3323 1.7922 1.3726 1.8134 1.5438 1.6771 1.5015 1.1360 1.4306 1.6894 1.3408 1.4185 0.9591 1.0967 1.1303 1.2165 1.2240 1.2270 1.1783 1.2404 1.4372 1.0094 1.1828 1.0699 1.1765 1.3191 1.3975 1.4986 1.7619 1.7848 1.7344 1.8064 1.7431 1.4661 1.3523 1.3600 1.3970 1.3520 1.3470 1.3733 1.4011 1.3840 1.3414 1.4068 1.4245 2.8134 10.6894 12.7858 5.4312 5.4340 5.4624 5.5010 5.4930 5.5190 5.3911 5.6701 5.7562 5.8141 5.6850 5.8730 5.7278 5.8117 5.8999 5.9916 6.0602 6.1027 6.1022 6.2025 6.2309 6.5359 7.7213 7.6824 7.8021 0.0075 0.6408 0.0155 0.8831 1.3213 1.0563 4.6165 3.4859 11.2776 2.2151 1.7913 1.4439 4.5615 4.3123 11.9509 8.8694 9.9017 0.0036 2.4478 2.6614 0.5668 1.2773 0.2480 4.9264 19.8974 79.2188 1.7837 20.7022 108.4314 12.5999 88.2969 66.0960 43.1563 91.9809 148.4052 14.3393 0.8906 0.1153 3.6181 6.0866 36.6112 32.0795 12.9185 1.4810 23.5850 3.7602 10.0231 6.0116 42.9257 19.5126 2.9900 106.1666 28.2006 24.2318 30.1264 18.1990 9.6588 179.6185 1.0597 3.8145 25.0374 10.5628 23.2785 32.3840 1.7365 13.1097 7.2042 6.9664 5.7233 37.3333 8.6780 10.7403 3.1347 14.6992 2.2252 12.5385 0.8383 6.8995 2.1103 8.9986 0.8054 44.3713 20.0494 0.3941 51.2482 17.3245 21.7105 28.2667 4.6701 22.5129 0.7030 1.1011 0.8267 17.8283 1.7511 11.9549 3.8581 25.7421 199.8914 237.1809 160.4536 1.1400 0.4714 15.6120 12.3847 81.9409 68.9028 36.1603 58.5679 6.2241 3.8937 22.9033 4.6767 12.7173 39.5983 21.7673 42.1823 97.7832 100.1038 55.7873 11.7336 31.2084 421.3391 72.1276 25.2480 40.9839 8 8 8 8 8 7 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 1 1 1 1 -0.03 -0.07 -0.01 -0.04 0.04 0.02 0.08 -0.06 0.00 0.24 0.04 0.00 0.18 -0.04 0.00 0.03 0.00 0.01 -0.05 -0.07 -0.04 -0.06 -0.09 -0.03 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