Gaussian 09 GINC-KIMIK2022 CBGUSER 000076352 EM64L-G09RevD.01 10-Jun-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 254.13149999999985 0 1 AuxInfo=1/0/N:17,18,19,8,9,10,11,12,13,14,15,16,7,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)(17,18,19)/CRV:10.3,11.3,12.3,14.1,15.1,16.1/rA:40OOOO1O1O1NCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s2s9;s3s10;s1s4;s2s5;s3s6;s14;s15;s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31579.inp" -scrdir="/scratch/" chk=000076352.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 000076352 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 17 18 18 18 19 19 19 11 14 12 15 13 16 14 15 16 8 9 10 11 20 21 12 22 23 13 24 25 26 27 28 29 30 31 17 18 19 32 33 34 35 36 37 38 39 40 1.4216 1.3676 1.4216 1.3676 1.4215 1.3676 1.2236 1.2236 1.2236 1.4624 1.4625 1.4624 1.5204 1.0939 1.0983 1.5205 1.0939 1.0982 1.5204 1.0934 1.0982 1.0969 1.0929 1.0969 1.0926 1.0969 1.0928 1.4987 1.4986 1.4987 1.0938 1.0928 1.0929 1.0938 1.0928 1.0928 1.0938 1.0929 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 8 8 9 7 7 7 11 11 20 7 7 7 12 12 22 7 7 7 13 13 24 1 1 1 8 8 26 2 2 2 9 9 28 3 3 3 10 10 30 1 1 4 2 2 5 3 3 6 14 14 14 32 32 33 15 15 15 35 35 36 16 16 16 38 38 39 1 2 3 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 15 16 9 10 10 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 4 17 17 5 18 18 6 19 19 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 115.806 115.8056 115.8087 110.4563 110.4577 110.4555 110.6714 112.3807 111.9669 105.2049 109.8947 106.4274 110.6744 112.4175 112.0309 104.8523 109.9714 106.5816 110.6743 112.7103 112.0418 104.5104 110.1592 106.4098 108.7415 109.4929 106.0895 110.5787 112.3122 109.499 108.7433 109.5025 105.9279 110.5985 112.4275 109.5054 108.7453 109.4519 106.3769 110.5001 112.2919 109.3615 126.0471 109.891 124.0619 126.0465 109.8941 124.0594 126.0506 109.8983 124.0511 109.3759 109.8066 109.8096 108.5854 108.5772 110.6535 109.3733 109.8045 109.8084 108.5846 108.5797 110.6577 109.3792 109.806 109.8123 108.5808 108.5812 110.6487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 15 15 15 12 12 16 16 16 13 13 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 7 7 7 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 4 4 4 2 2 2 5 5 5 3 3 3 6 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 11 11 14 14 12 12 12 15 15 13 13 13 16 16 8 8 8 8 8 8 9 9 9 9 9 9 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 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 8 26 27 4 17 9 28 29 5 18 10 30 31 6 19 11 20 21 11 20 21 12 22 23 12 22 23 13 24 25 13 24 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 3 30 31 3 30 31 3 30 31 32 33 34 32 33 34 35 36 37 35 36 37 38 39 40 38 39 40 -179.9949 -59.0747 58.9998 -0.0049 179.9709 -179.9982 -59.0468 58.9507 -0.0019 179.9768 -179.9993 -59.1977 58.8531 -0.0054 179.9826 59.2669 176.5583 -63.7144 -178.2358 -60.9444 58.783 -178.228 -61.3535 58.6438 59.2734 176.1479 -63.8549 61.7688 178.3996 -61.6106 -175.7334 -59.1026 60.8872 179.2679 59.0178 -63.63 57.649 -62.6011 174.7511 -56.5568 -176.807 60.5453 179.2593 58.9839 -63.7685 57.8089 -62.4665 174.7811 -56.4278 -176.7032 60.5444 179.259 59.1048 -63.2942 57.6644 -62.4898 175.1112 -56.2813 -176.4355 61.1655 179.9291 -61.0089 60.8753 -0.0945 118.9675 -119.1483 179.9461 -60.9958 60.8915 -0.0747 118.9834 -119.1292 179.9502 -60.9917 60.8879 -0.0615 118.9966 -119.1238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 240 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= 9959 LenP2D= 30761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.48D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00065 0.00153 0.00220 0.00246 0.00269 0.00507 0.00635 0.00787 0.00903 0.01279 0.01386 0.01738 0.02134 0.02147 0.02264 0.04045 0.04355 0.04487 0.04667 0.04727 0.04949 0.05279 0.05532 0.05582 0.05621 0.05655 0.05685 0.05701 0.05730 0.05807 0.07248 0.07304 0.07317 0.07543 0.07599 0.08293 0.09029 0.09120 0.09314 0.11138 0.11232 0.11327 0.12218 0.12513 0.12738 0.13171 0.13427 0.13467 0.15965 0.15994 0.16001 0.16005 0.16078 0.16446 0.16544 0.16581 0.16622 0.19856 0.20421 0.20697 0.21249 0.21777 0.22253 0.22616 0.22917 0.24660 0.24906 0.25000 0.25015 0.25049 0.25111 0.25280 0.25594 0.26637 0.30006 0.30383 0.30590 0.31462 0.32528 0.32537 0.33755 0.33910 0.33928 0.34025 0.34031 0.34124 0.34292 0.34370 0.34386 0.34411 0.34418 0.34469 0.34478 0.34491 0.34502 0.34520 0.34541 0.34552 0.34655 0.34760 0.35290 0.36206 0.36958 0.39415 0.42245 0.42251 0.42826 0.49612 0.51381 0.51509 0.87851 0.93780 0.93858 RFO step: Lambda=-1.59093520D-08. 1 2 3 0.00320818 0.00000924 0.00000000 0.00000874 0.00000002 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 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 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 2.81812 2.64969 2.81854 2.64974 2.81827 2.64957 2.36421 2.36422 2.36423 2.79717 2.79766 2.79735 2.89880 2.08743 2.10516 2.89902 2.08748 2.10528 2.89887 2.08745 2.10530 2.08650 2.08818 2.08641 2.08817 2.08642 2.08828 2.85915 2.85919 2.85919 2.08019 2.08926 2.07970 2.08024 2.08929 2.07962 2.08033 2.08927 2.07956 2.02510 2.02576 2.02619 2.00657 2.00599 2.00647 1.92536 1.90436 1.96325 1.89678 1.90848 1.86359 1.92572 1.90439 1.96300 1.89811 1.90711 1.86354 1.92607 1.90464 1.96339 1.89711 1.90776 1.86282 1.85432 1.90772 1.90328 1.94333 1.96393 1.89033 1.85464 1.90601 1.90322 1.94454 1.96392 1.89050 1.85344 1.90729 1.90310 1.94348 1.96477 1.89078 2.14299 1.93277 2.20722 2.14343 1.93282 2.20673 2.14335 1.93286 2.20677 1.91345 1.90614 1.94060 1.88441 1.93090 1.88715 1.91330 1.90595 1.94076 1.88404 1.93107 1.88751 1.91324 1.90589 1.94106 1.88378 1.93092 1.88774 2.97801 -1.20643 0.85714 -0.02916 3.09218 2.95213 -1.23163 0.83113 -0.02812 3.09308 2.97086 -1.21415 0.84961 -0.02977 3.09165 1.43493 -2.76573 -0.70106 -2.45935 -0.37682 1.68784 -2.46064 -0.37624 1.68822 1.43385 -2.76494 -0.70047 1.43652 -2.76313 -0.69916 -2.45772 -0.37418 1.68979 -3.11138 1.09630 -1.02977 1.08469 -0.99082 -3.11689 -0.94350 -3.01901 1.13810 -3.10063 1.10826 -1.01891 1.09435 -0.97994 -3.10711 -0.93376 -3.00806 1.14796 -3.11666 1.09199 -1.03537 1.07843 -0.99610 -3.12346 -0.94863 -3.02316 1.13266 2.62340 -1.59836 0.48273 -0.53937 1.52206 -2.68003 2.61726 -1.60516 0.47636 -0.54565 1.51513 -2.68654 2.61134 -1.61146 0.47048 -0.55134 1.50905 -2.69219 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 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 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00007 -0.00001 -0.00006 -0.00005 -0.00009 -0.00001 0.00002 0.00003 0.00002 0.00010 -0.00004 -0.00003 0.00000 -0.00001 -0.00008 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00012 0.00012 0.00000 0.00004 0.00020 0.00021 -0.00010 0.00007 -0.00017 0.00015 0.00001 0.00005 0.00009 -0.00018 0.00007 0.00001 -0.00008 0.00010 0.00005 0.00002 -0.00005 -0.00005 0.00002 0.00001 0.00014 0.00003 0.00001 -0.00001 -0.00013 -0.00002 0.00005 -0.00009 0.00003 0.00002 0.00001 -0.00003 0.00000 0.00010 -0.00002 -0.00006 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00006 -0.00009 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00004 0.00005 -0.00001 -0.00003 0.00000 -0.00003 0.00002 -0.00009 0.00001 0.00009 0.00000 0.00006 -0.00008 0.00016 0.00003 -0.00016 -0.00100 -0.00092 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-0.00001 0.00000 0.00001 -0.00005 -0.00001 0.00005 -0.00002 -0.00008 0.00010 -0.00026 0.00000 0.00025 0.00000 0.00005 -0.00005 0.00012 0.00002 -0.00013 -0.00053 -0.00046 -0.00047 0.00005 0.00017 -0.00271 -0.00274 -0.00281 0.00011 0.00025 0.00186 0.00187 0.00188 0.00005 0.00001 0.00124 0.00141 0.00142 0.00177 0.00194 0.00195 -0.00044 -0.00048 -0.00045 -0.00096 -0.00101 -0.00098 -0.00006 -0.00011 -0.00013 0.00039 0.00035 0.00033 -0.00025 -0.00035 -0.00019 -0.00037 -0.00047 -0.00032 -0.00051 -0.00061 -0.00046 0.00019 0.00030 0.00029 0.00035 0.00046 0.00045 0.00028 0.00039 0.00038 -0.00065 -0.00078 -0.00071 -0.00068 -0.00080 -0.00074 -0.00063 -0.00076 -0.00069 -0.00121 -0.00127 -0.00119 -0.00108 -0.00114 -0.00107 -0.00533 -0.00570 -0.00539 -0.00518 -0.00556 -0.00524 0.00207 0.00223 0.00207 0.00202 0.00219 0.00203 2.81805 2.64966 2.81849 2.64968 2.81817 2.64955 2.36424 2.36426 2.36425 2.79727 2.79763 2.79732 2.89881 2.08742 2.10509 2.89905 2.08748 2.10531 2.89888 2.08745 2.10528 2.08650 2.08820 2.08641 2.08817 2.08644 2.08831 2.85914 2.85918 2.85917 2.08019 2.08927 2.07970 2.08029 2.08929 2.07958 2.08030 2.08928 2.07958 2.02518 2.02590 2.02616 2.00658 2.00617 2.00665 1.92526 1.90443 1.96310 1.89694 1.90848 1.86364 1.92582 1.90421 1.96306 1.89812 1.90704 1.86363 1.92616 1.90466 1.96334 1.89702 1.90779 1.86282 1.85446 1.90775 1.90331 1.94331 1.96380 1.89029 1.85470 1.90589 1.90325 1.94453 1.96396 1.89049 1.85340 1.90743 1.90307 1.94344 1.96478 1.89074 2.14299 1.93283 2.20717 2.14346 1.93295 2.20658 2.14331 1.93290 2.20678 1.91344 1.90614 1.94062 1.88436 1.93088 1.88720 1.91328 1.90587 1.94086 1.88378 1.93108 1.88776 1.91324 1.90594 1.94101 1.88390 1.93094 1.88761 2.97748 -1.20689 0.85667 -0.02911 3.09235 2.94942 -1.23437 0.82831 -0.02800 3.09333 2.97271 -1.21228 0.85149 -0.02972 3.09165 1.43617 -2.76432 -0.69964 -2.45758 -0.37488 1.68979 -2.46107 -0.37672 1.68777 1.43288 -2.76595 -0.70145 1.43646 -2.76324 -0.69929 -2.45732 -0.37383 1.69012 -3.11162 1.09595 -1.02997 1.08432 -0.99129 -3.11721 -0.94401 -3.01962 1.13765 -3.10044 1.10856 -1.01861 1.09470 -0.97949 -3.10666 -0.93349 -3.00767 1.14834 -3.11731 1.09121 -1.03608 1.07776 -0.99690 -3.12420 -0.94926 -3.02392 1.13197 2.62219 -1.59963 0.48154 -0.54045 1.52092 -2.68110 2.61193 -1.61086 0.47098 -0.55082 1.50957 -2.69178 2.61340 -1.60922 0.47256 -0.54932 1.51124 -2.69016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.017473 0.003208 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.103000e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 17 18 18 18 19 19 19 11 14 12 15 13 16 14 15 16 8 9 10 11 20 21 12 22 23 13 24 25 26 27 28 29 30 31 17 18 19 32 33 34 35 36 37 38 39 40 1.4913 1.4022 1.4915 1.4022 1.4914 1.4021 1.2511 1.2511 1.2511 1.4802 1.4805 1.4803 1.534 1.1046 1.114 1.5341 1.1046 1.1141 1.534 1.1046 1.1141 1.1041 1.105 1.1041 1.105 1.1041 1.1051 1.513 1.513 1.513 1.1008 1.1056 1.1005 1.1008 1.1056 1.1005 1.1009 1.1056 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 13 8 8 9 7 7 7 11 11 20 7 7 7 12 12 22 7 7 7 13 13 24 1 1 1 8 8 26 2 2 2 9 9 28 3 3 3 10 10 30 1 1 4 2 2 5 3 3 6 14 14 14 32 32 33 15 15 15 35 35 36 16 16 16 38 38 39 1 2 3 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 15 16 9 10 10 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 4 17 17 5 18 18 6 19 19 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.0299 116.0676 116.0921 114.968 114.9346 114.9621 110.315 109.112 112.4861 108.6775 109.3478 106.776 110.3357 109.1138 112.4718 108.7539 109.2695 106.7728 110.3557 109.128 112.4937 108.6965 109.3066 106.732 106.245 109.3043 109.0499 111.3446 112.525 108.308 106.263 109.206 109.0465 111.4137 112.5243 108.3177 106.1942 109.2797 109.0396 111.353 112.5728 108.3337 122.7844 110.7398 126.4643 122.8093 110.7427 126.4364 122.8051 110.7448 126.4386 109.6324 109.2137 111.1885 107.969 110.6323 108.1256 109.6241 109.2029 111.1972 107.9474 110.6424 108.1465 109.6205 109.1997 111.2143 107.9326 110.6334 108.1593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 11 11 15 15 15 12 12 16 16 16 13 13 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 7 7 7 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 4 4 4 2 2 2 5 5 5 3 3 3 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 11 11 11 14 14 12 12 12 15 15 13 13 13 16 16 8 8 8 8 8 8 9 9 9 9 9 9 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 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 8 26 27 4 17 9 28 29 5 18 10 30 31 6 19 11 20 21 11 20 21 12 22 23 12 22 23 13 24 25 13 24 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 3 30 31 3 30 31 3 30 31 32 33 34 32 33 34 35 36 37 35 36 37 38 39 40 38 39 170.6272 -69.1236 49.1104 -1.6707 177.1687 169.1446 -70.5669 47.62 -1.611 177.2204 170.2175 -69.5659 48.6789 -1.7055 177.1383 82.2155 -158.4646 -40.168 -140.9102 -21.5903 96.7063 -140.9842 -21.557 96.728 82.1535 -158.4192 -40.1343 82.3065 -158.3158 -40.0589 -140.8167 -21.439 96.818 -178.2687 62.8134 -59.0016 62.148 -56.7699 -178.5848 -54.0587 -172.9766 65.2085 -177.6532 63.4985 -58.3791 62.7016 -56.1466 -178.0242 -53.5008 -172.349 65.7734 -178.5714 62.5666 -59.3222 61.7896 -57.0724 -178.9611 -54.3525 -173.2144 64.8968 150.3098 -91.5791 27.6586 -30.9035 87.2076 -153.5547 149.9577 -91.9686 27.2935 -31.2632 86.8105 -153.9274 149.6185 -92.3297 26.9567 -31.5895 86.4623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.13149999999985 AuxInfo=1/0/N:17,18,19,8,9,10,11,12,13,14,15,16,7,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)(17,18,19)/CRV:10.3,11.3,12.3,14.1,15.1,16.1/rA:40OOOO1O1O1NCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s2s9;s3s10;s1s4;s2s5;s3s6;s14;s15;s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.344940 0.000000 6.367244 6.331780 0.000000 2.310243 6.809334 8.285883 0.000000 8.273527 2.310214 6.779435 8.742849 0.000000 6.864676 8.247040 2.310235 8.774115 8.680910 0.000000 3.685767 3.685967 3.685774 5.091586 5.091738 5.091689 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8.643482 7.687060 4.947715 4.634718 7.830722 9.126075 12.007842 12.396302 11.805787 0.000000 8.764142 2.921665 9.221824 8.592345 2.974763 10.682766 6.592959 7.558852 5.263908 7.370285 7.561682 4.247535 8.282390 9.145984 2.147554 10.370732 10.515928 1.105603 11.319104 8.564739 7.623035 5.176136 5.392834 6.814170 8.114891 7.855790 6.693739 4.371207 4.714457 7.831099 8.967313 10.731665 11.292283 10.725100 1.784439 0.000000 8.599085 2.485402 8.615931 8.882254 3.311307 10.374553 6.092573 7.090405 4.662025 6.694427 7.430989 3.964549 7.827688 9.203386 2.168962 9.880992 10.502968 1.100490 10.703734 8.055558 6.987987 4.691903 4.428814 6.043109 7.258595 7.880587 6.685533 4.517713 4.356944 7.579664 8.582427 10.819281 11.315853 10.531828 1.810255 1.786426 0.000000 9.005674 9.671471 3.286550 10.596417 9.751890 2.684199 6.948383 7.405475 8.120245 5.665355 8.301052 8.379016 4.557405 10.145774 10.217100 2.149352 10.909519 11.608652 1.100864 6.637021 8.119616 9.028852 8.220043 5.877044 5.578128 7.850423 9.138373 8.634702 7.651208 4.941923 4.639050 11.975310 10.677373 10.805253 11.925431 12.344151 11.757956 0.000000 9.247167 8.716674 2.924534 10.685909 8.496287 2.972600 6.588202 7.380674 7.541986 5.261048 8.291600 7.528106 4.249223 10.390043 9.068367 2.147505 11.352884 10.434905 1.105593 6.835452 8.125784 8.551960 7.605190 5.157809 5.402595 7.840216 8.963753 7.834079 6.648006 4.370304 4.721861 12.372747 11.245111 11.310602 10.629805 11.215129 10.659623 1.784300 0.000000 8.647065 8.565143 2.484244 10.386998 8.800704 3.312246 6.094115 6.710789 7.083252 4.661473 7.843326 7.409097 3.963809 9.907554 9.139858 2.169150 10.743689 10.437169 1.100455 6.068629 7.276679 8.053466 6.979745 4.676013 4.440774 7.593167 8.588093 7.870349 6.651949 4.515553 4.357799 11.796182 10.690962 10.537470 10.730269 11.259192 10.479732 1.810167 1.786534 0.000000 0.2048103 0.2025066 0.1092129 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= 218 218 218 218 218 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 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= 9934 LenP2D= 30476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.28D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -974.269253960714 -974.411667406368 -0.142413445654 -974.514677306549 -0.103009900181 -973.925998125437 0.588679181111 -974.693487057619 -0.767488932181 -974.737989380166 -0.044502322547 -974.739337756203 -0.001348376037 -974.739393519431 -0.000055763228 -974.739403126979 -0.000009607548 -974.739330714212 0.000072412767 -974.739330214274 0.000000499938 -974.739331050115 -0.000000835842 -974.739331118509 -0.000000068394 -974.739331126622 -0.000000008113 -974.739331126776 -0.000000000155 -974.739331126777 -0.000000000001 -974.739331126799 -0.000000000021 -974.739331127 17 9.717912158602e+02 -5.147353146540e+03 1.767713079863e+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. 2.77521686e-02 4.18169471e-03 -1.50133975e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001153539 -0.025506416 -0.013193454 0.023225631 0.011976419 -0.012587843 -0.020648690 0.013478745 -0.014095112 0.002849235 0.035953451 0.024729945 -0.033087247 -0.015611821 0.023991746 0.028944952 -0.020321855 0.025605643 -0.000766730 0.000397493 0.007765754 0.015077719 -0.007148136 0.006492854 -0.001974745 0.017152292 0.007083561 -0.014332928 -0.010303170 0.006731550 -0.013237590 0.020464023 0.005711071 -0.011686686 -0.021416889 0.005043948 0.025414111 0.000712499 0.006256763 0.017721943 -0.030637965 -0.016942958 0.018041640 0.030713540 -0.016419480 -0.035068247 0.000008625 -0.017508647 0.007428847 -0.000513266 0.000936052 -0.003251261 0.006743144 0.000954974 -0.004324009 -0.006010341 0.001015838 -0.005471461 -0.003815528 0.003104274 0.001292642 0.000626762 -0.013803892 0.006190562 -0.003054439 0.002978978 -0.000752035 0.001033354 -0.013791443 -0.000042048 0.007474764 0.002937715 0.000011110 -0.001760459 -0.013658917 -0.001864691 0.003898284 0.005634855 -0.000253747 0.009105902 0.002074794 -0.002522549 -0.003657636 0.005554808 -0.008030270 -0.004985966 0.001953779 0.004171222 -0.000128615 0.005648095 0.007697035 -0.004786248 0.002141798 0.003743038 0.001216623 0.001555346 -0.002669402 -0.007453745 -0.002286047 -0.001850377 -0.004559948 -0.006668452 -0.002934497 0.002627228 0.001510531 0.007810835 0.001389496 -0.002140879 0.005000618 0.000721192 -0.006620815 -0.000912038 -0.003809721 0.001607605 -0.004945067 0.006015511 -0.002519411 -0.002841287 0.003772816 -0.006784930 0.035953451 0.012124192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -974.769998618626 -974.770009319259 -0.000010700633 -974.770009166668 0.000000152591 -974.770009366530 -0.000000199862 -974.770009377729 -0.000000011199 -974.770009378829 -0.000000001100 -974.770009378874 -0.000000000045 -974.770009378881 -0.000000000008 -974.770009379 8 9.703240965318e+02 -5.100120887909e+03 1.745458975091e+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 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13243 0.85928 0.95361 0.89002 1.00115 1.20470 1.20538 0.18288 0.41736 0.41758 1.13243 0.85928 0.95361 0.89003 1.21703 0.98676 1.20736 0.41668 0.18102 0.42042 1.13243 0.85928 0.95363 0.88987 1.08627 1.11846 1.20653 0.29570 0.30318 0.41911 1.13254 0.85916 0.97720 0.85753 1.28027 1.05456 1.03970 0.44061 0.31935 0.28449 1.13254 0.85916 0.97719 0.85745 1.04037 1.29587 1.03830 0.32808 0.42936 0.28740 1.13254 0.85916 0.97719 0.85750 1.18567 1.14997 1.03890 0.36909 0.38928 0.28616 1.15926 0.83111 0.81533 0.73743 0.89485 0.89473 1.25077 0.04181 0.04188 0.45238 1.17432 0.81419 0.73327 0.64183 0.83295 0.90173 0.90378 0.05788 0.18027 0.16159 1.17432 0.81420 0.73335 0.64146 0.94726 0.78695 0.90398 0.20169 0.03553 0.16226 1.17432 0.81420 0.73325 0.64179 0.82165 0.91290 0.90381 0.09694 0.14100 0.16234 1.17446 0.81411 0.75231 0.60977 0.76015 0.88826 0.92600 0.03978 0.16538 0.13242 1.17446 0.81411 0.75228 0.61017 0.97289 0.67601 0.92550 0.18698 0.01792 0.13308 1.17446 0.81411 0.75232 0.60981 0.73887 0.90943 0.92603 0.07922 0.12484 0.13326 1.17470 0.81406 0.81494 0.21699 0.82032 0.80799 0.79292 0.06304 0.10559 0.09219 1.17470 0.81406 0.81498 0.21700 0.75362 0.87673 0.79082 0.12426 0.04209 0.09431 1.17470 0.81406 0.81496 0.21696 0.87113 0.75841 0.79167 0.06266 0.10467 0.09348 1.17417 0.81434 0.72766 0.71312 0.90114 0.90715 0.93761 0.17970 0.18851 0.20836 1.17417 0.81434 0.72769 0.71302 0.94245 0.86624 0.93719 0.21764 0.15050 0.20837 1.17417 0.81434 0.72768 0.71304 0.86916 0.93939 0.93733 0.15475 0.21344 0.20847 0.51546 0.25503 0.51242 0.26710 0.51552 0.25500 0.51234 0.26737 0.51541 0.25484 0.51240 0.26715 0.51167 0.24635 0.51243 0.25611 0.51184 0.24650 0.51222 0.25551 0.51170 0.24649 0.51233 0.25621 0.50438 0.24860 0.50192 0.24796 0.50539 0.24659 0.50437 0.24865 0.50191 0.24799 0.50542 0.24656 0.50434 0.24865 0.50191 0.24794 0.50544 0.24645 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.264389 -0.264606 -0.264455 -0.245406 -0.245732 -0.245474 -0.119538 -0.401813 -0.400989 -0.402199 -0.262638 -0.263384 -0.262371 0.297260 0.297424 0.297295 -0.751757 -0.751618 -0.751777 0.229505 0.220479 0.229486 0.220288 0.229754 0.220452 0.241986 0.231461 0.241666 0.232273 0.241813 0.231461 0.247018 0.250123 0.248024 0.246988 0.250105 0.248022 0.247006 0.250148 0.248108 0.00000 1.07426961e-02 1.42143445e-02 -1.95412896e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0273 0.0361 -4.9669 4.9671 -107.3524 -107.2079 -123.4723 -0.0444 -0.0129 0.1173 5.3251 5.4696 -10.7948 -0.0444 -0.0129 0.1173 -33.1212 96.9345 -20.6795 33.1803 -95.6450 -57.2365 -0.8341 0.5655 -55.9955 0.2197 -5243.0657 -5215.1070 -547.1514 16.6386 -205.2474 5.8835 5.2621 -7.3059 1.5045 -1745.9921 -1209.0027 -1198.2927 -1.2523 200.0471 6.3190 0 -974.7700094 3.715E-9 9.844E-6 3.9591044,4.0665467,-8.025651,-0.033003,-0.009591,0.0872354 C01 [X(C12H21N1O6)] 0.0107427 0.0142143 -1.954129 @ -0.000006861 0.000012656 -0.000000657 -0.000007860 -0.000001642 0.000004878 0.000015296 0.000002950 0.000005950 0.000005160 0.000011772 0.000006538 -0.000012947 0.000000673 0.000013351 0.000012442 -0.000010892 0.000010845 0.000012477 -0.000002581 0.000022927 0.000009214 -0.000006172 -0.000006982 -0.000004749 0.000008062 -0.000008681 -0.000009140 0.000001882 0.000001200 0.000001567 -0.000001377 -0.000005625 -0.000003165 -0.000002778 -0.000004029 -0.000020329 0.000001603 -0.000006491 0.000000170 -0.000024528 -0.000006051 0.000030183 0.000006526 -0.000021053 -0.000020020 0.000011671 -0.000018774 -0.000023293 -0.000009791 0.000022610 0.000021266 -0.000014178 0.000017281 0.000000962 0.000021109 0.000032827 -0.000004209 0.000003292 0.000003551 0.000000564 -0.000001748 -0.000000096 0.000000252 0.000001020 -0.000006916 0.000000972 -0.000006359 0.000000340 0.000000670 0.000001435 -0.000003148 0.000001279 -0.000003278 -0.000002536 0.000004207 0.000001915 0.000001138 -0.000002863 0.000002794 0.000001005 0.000000474 -0.000003881 -0.000003401 -0.000002981 -0.000000053 0.000001517 0.000003940 -0.000005710 0.000004238 0.000000872 -0.000002127 0.000000976 0.000007808 0.000005782 -0.000007028 0.000003407 0.000009037 -0.000002486 0.000010773 0.000007961 -0.000005434 -0.000011404 0.000002754 -0.000013964 -0.000015841 0.000001929 -0.000000875 -0.000007643 0.000003954 -0.000007742 0.000000451 -0.000006711 -0.000003585 0.000004418 -0.000002758 -0.000008089 0.000004482 -0.000014212 -0.000007530 254.13149999999985 AuxInfo=1/0/N:17,18,19,8,9,10,11,12,13,14,15,16,7,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)(17,18,19)/CRV:10.3,11.3,12.3,14.1,15.1,16.1/rA:40OOOO1O1O1NCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s2s9;s3s10;s1s4;s2s5;s3s6;s14;s15;s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000076352 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H21NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.13149999999985 0 1 AuxInfo=1/0/N:17,18,19,8,9,10,11,12,13,14,15,16,7,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)(17,18,19)/CRV:10.3,11.3,12.3,14.1,15.1,16.1/rA:40OOOO1O1O1NCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s2s9;s3s10;s1s4;s2s5;s3s6;s14;s15;s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31908.inp" -scrdir="/scratch/" chk=000076352-Freq.chk nprocshared=8 mem=31GB #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 000076352 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000112 0.000038 0.105487 0.027360 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.047368e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1409.5678141031 232 540 232 74 74 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 0 254.13149999999985 AuxInfo=1/0/N:17,18,19,8,9,10,11,12,13,14,15,16,7,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)(17,18,19)/CRV:10.3,11.3,12.3,14.1,15.1,16.1/rA:40OOOO1O1O1NCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s2s9;s3s10;s1s4;s2s5;s3s6;s14;s15;s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.473253 0.000000 6.468581 6.453243 0.000000 2.330451 6.898745 8.049266 0.000000 8.068869 2.330754 6.849554 8.212326 0.000000 6.888289 8.048130 2.330633 8.177375 8.161618 0.000000 3.745184 3.745888 3.745259 5.142420 5.139317 5.145274 0.000000 2.420108 4.845115 4.473731 4.233358 6.442794 5.541308 1.480201 0.000000 4.471303 2.420663 4.839581 5.539910 4.230956 6.441217 1.480460 2.496551 0.000000 4.841118 4.466752 2.419395 6.437681 5.519790 4.233594 1.480294 2.495948 2.496549 0.000000 1.491288 5.166421 5.497031 2.749399 6.627997 6.098203 2.474007 1.533979 3.210154 3.717757 0.000000 5.495913 1.491508 5.153558 6.095969 2.750845 6.612402 2.474626 3.718937 1.534097 3.209950 4.078699 0.000000 5.159632 5.490426 1.491364 6.608175 6.076042 2.751165 2.474725 3.211206 3.718203 1.534018 4.078431 4.076622 0.000000 1.402157 7.176198 7.686066 1.251085 8.682540 7.881892 4.906936 3.721270 5.469319 6.100307 2.454634 6.304181 6.323583 0.000000 7.700913 1.402184 7.138197 7.910429 1.251089 8.644352 4.905219 6.105492 3.719772 5.454649 6.339526 2.455350 6.289758 8.321584 0.000000 7.168941 7.675331 1.402093 8.654799 7.849764 1.251097 4.907985 5.471251 6.100548 3.720534 6.306011 6.321462 2.455477 8.299782 8.274969 0.000000 2.399525 8.557156 8.686311 2.470698 10.158448 8.777428 6.140364 4.801072 6.753974 7.220849 3.782286 7.717116 7.425793 1.512998 9.749958 9.221801 0.000000 8.703640 2.399605 8.519278 8.812483 2.470417 10.121121 6.139682 7.227756 4.800546 6.740038 7.443973 3.782875 7.703337 9.248133 1.513016 9.703408 10.623219 0.000000 8.552005 8.668128 2.399563 10.132842 8.731746 2.470449 6.140547 6.756594 7.219045 4.799876 7.719441 7.419659 3.782850 9.730744 9.184906 1.513016 10.599901 10.558157 0.000000 2.656615 5.781727 3.985888 4.699950 7.225221 4.862216 2.117043 1.104620 3.403188 2.523211 2.158368 4.559756 2.879859 4.019549 6.993802 4.831660 4.894413 8.179557 6.098473 0.000000 2.602218 4.983915 5.203787 4.537340 6.867156 6.472649 2.166404 1.114002 2.675130 3.096214 2.174026 4.122321 4.094069 3.888627 6.340393 6.285741 4.782816 7.288470 7.462323 1.780880 0.000000 3.981814 2.663166 5.778801 4.862955 4.711230 7.229116 2.117312 2.524045 1.104649 3.403089 2.878842 2.159484 4.559695 4.829539 4.030066 6.993564 6.094293 4.906206 8.176006 3.594418 2.454259 0.000000 5.201602 2.597038 4.977719 6.472861 4.520658 6.865209 2.166505 3.096862 1.114065 2.674745 4.093240 2.173162 4.121176 6.284852 3.874801 6.334889 7.460541 4.769926 7.278803 3.875034 2.979206 1.780917 0.000000 5.779505 3.973939 2.652895 7.225837 4.832726 4.701796 2.117337 3.402458 2.523738 1.104634 4.559323 2.878720 2.158658 6.992909 4.806889 4.017904 8.176830 6.072197 4.890265 3.593429 3.873642 3.593968 2.452585 0.000000 4.979166 5.197278 2.603062 6.863001 6.449779 4.533072 2.166638 2.673924 3.097809 1.114078 4.120539 4.093738 2.173583 6.335398 6.268248 3.886151 7.281338 7.444316 4.781631 2.452326 2.978154 3.875589 2.980263 1.780443 0.000000 2.128780 5.501321 5.216968 2.858809 6.605758 5.455186 2.771521 2.192061 3.704843 3.818797 1.104128 4.258714 3.767235 2.801156 6.522497 5.841039 4.146390 7.749429 7.319439 2.493078 3.101727 3.587533 4.680503 4.665087 4.384922 0.000000 2.126197 4.541512 6.179648 2.568687 6.081490 6.913192 2.759733 2.207457 2.971613 4.192113 1.105015 3.668410 4.730411 2.653856 5.692759 7.077030 4.087679 6.686338 8.480239 3.100551 2.580482 2.360563 3.921481 4.839621 4.703691 1.790718 0.000000 5.219035 2.127682 5.499970 5.451985 2.879077 6.601646 2.778656 3.825138 2.192994 3.713157 3.771576 1.104079 4.267606 5.840091 2.811570 6.516244 7.318214 4.152293 7.737112 4.671930 4.389773 2.491505 3.101204 3.595544 4.688264 3.765027 3.262026 0.000000 6.173780 2.126343 4.519181 6.903453 2.552479 6.050025 2.755605 4.188170 2.207549 2.967416 4.724523 1.105010 3.658572 7.069372 2.645051 5.660896 8.473194 4.082362 6.648721 4.834127 4.702040 3.101279 2.583166 2.359367 3.919457 4.746920 4.506208 1.790784 0.000000 5.491902 5.210348 2.128502 6.580891 5.435541 2.866945 2.770501 3.703608 3.817778 2.192171 4.255624 3.764514 1.104088 6.502768 5.826536 2.805174 7.727917 7.305175 4.148593 3.586299 4.679366 4.663079 4.384903 2.495431 3.101650 3.755634 4.751684 3.766879 3.249805 0.000000 4.536030 6.180333 2.126175 6.058447 6.901297 2.565285 2.763805 2.976315 4.196014 2.208127 3.672480 4.732954 1.105072 5.674463 7.070635 2.652054 6.664909 8.475111 4.086960 2.364118 3.925307 4.843926 4.706656 3.101271 2.578608 3.265345 4.515692 4.768387 4.504424 1.791022 0.000000 3.289074 9.015667 9.688103 2.682363 10.627166 9.790926 6.951220 5.671066 7.407569 8.124584 4.558503 8.300862 8.384179 2.149430 10.171094 10.249646 1.100787 10.941244 11.646517 5.884438 5.587924 6.638885 8.124434 9.032457 8.227014 4.937267 4.642509 7.847858 9.132951 8.622472 7.666307 0.000000 2.918528 9.251376 8.726741 2.977646 10.712476 8.537476 6.581273 5.252866 7.373426 7.534942 4.244409 8.287761 7.526403 2.147667 10.409464 9.098857 1.105590 11.376744 10.470239 5.149320 5.392531 6.827955 8.117506 8.545122 7.595917 4.365712 4.721797 7.841210 8.953422 7.820112 6.654721 1.784648 0.000000 2.486757 8.646476 8.596447 3.310517 10.404660 8.864814 6.097235 4.666569 6.706932 7.091474 3.965364 7.839661 7.425398 2.168868 9.918286 9.193943 1.100530 10.755647 10.497439 4.689517 4.442262 6.059925 7.273242 8.059034 6.989506 4.518878 4.355644 7.590793 8.582652 7.871190 6.678542 1.810152 1.786212 0.000000 9.702705 3.287832 8.963326 9.828953 2.683048 10.576265 6.943628 8.124468 5.664393 7.383033 8.399924 4.558049 8.278051 10.276133 2.149363 10.108428 11.669338 1.100818 10.855322 9.026726 8.225283 5.891457 5.564975 6.605027 8.094643 8.643481 7.687060 4.947716 4.634718 7.830722 9.126074 12.007842 12.396302 11.805787 0.000000 8.764142 2.921665 9.221825 8.592345 2.974763 10.682766 6.592959 7.558852 5.263908 7.370286 7.561682 4.247535 8.282390 9.145985 2.147554 10.370733 10.515928 1.105604 11.319104 8.564739 7.623036 5.176136 5.392835 6.814170 8.114892 7.855790 6.693740 4.371208 4.714458 7.831099 8.967312 10.731665 11.292283 10.725100 1.784438 0.000000 8.599085 2.485401 8.615931 8.882253 3.311306 10.374553 6.092572 7.090404 4.662025 6.694427 7.430989 3.964548 7.827688 9.203386 2.168962 9.880991 10.502968 1.100489 10.703733 8.055558 6.987987 4.691903 4.428814 6.043109 7.258595 7.880586 6.685533 4.517713 4.356944 7.579664 8.582426 10.819280 11.315853 10.531828 1.810255 1.786426 0.000000 9.005674 9.671471 3.286550 10.596418 9.751889 2.684200 6.948383 7.405476 8.120245 5.665354 8.301052 8.379016 4.557406 10.145775 10.217100 2.149351 10.909519 11.608651 1.100864 6.637021 8.119616 9.028853 8.220043 5.877044 5.578128 7.850423 9.138373 8.634702 7.651208 4.941923 4.639051 11.975310 10.677373 10.805253 11.925431 12.344151 11.757956 0.000000 9.247167 8.716675 2.924534 10.685909 8.496287 2.972599 6.588202 7.380674 7.541986 5.261048 8.291600 7.528106 4.249224 10.390043 9.068367 2.147505 11.352883 10.434905 1.105593 6.835451 8.125783 8.551960 7.605189 5.157808 5.402596 7.840215 8.963753 7.834079 6.648006 4.370303 4.721861 12.372746 11.245111 11.310602 10.629806 11.215129 10.659623 1.784299 0.000000 8.647065 8.565144 2.484244 10.386998 8.800703 3.312246 6.094114 6.710789 7.083252 4.661472 7.843326 7.409096 3.963809 9.907554 9.139857 2.169149 10.743688 10.437168 1.100455 6.068629 7.276678 8.053466 6.979744 4.676012 4.440774 7.593167 8.588092 7.870348 6.651948 4.515552 4.357799 11.796182 10.690961 10.537469 10.730269 11.259191 10.479731 1.810167 1.786534 0.000000 C12H21NO6 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 0 254.13149999999985 AuxInfo=1/0/N:17,18,19,8,9,10,11,12,13,14,15,16,7,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)(17,18,19)/CRV:10.3,11.3,12.3,14.1,15.1,16.1/rA:40OOOO1O1O1NCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s2s9;s3s10;s1s4;s2s5;s3s6;s14;s15;s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2048103 0.2025066 0.1092129 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= 9934 LenP2D= 30476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.28D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -974.303647532224 -974.429926289530 -0.126278757306 -974.495179274139 -0.065252984609 -973.956475018947 0.538704255192 -974.737144387609 -0.780669368663 -974.768506558630 -0.031362171021 -974.769948345642 -0.001441787011 -974.769992200450 -0.000043854808 -974.770007331980 -0.000015131530 -974.770009665430 -0.000002333450 -974.770008637663 0.000001027767 -974.770010043495 -0.000001405832 -974.770010034171 0.000000009324 -974.770010059527 -0.000000025356 -974.770010059841 -0.000000000314 -974.770010059872 -0.000000000031 -974.770010059877 -0.000000000005 -974.770010060 17 9.703240951205e+02 -5.100120907829e+03 1.745458988546e+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= 4160749568 MDV= 3795295925 LenX= 3795295925 LenY= 3795241660 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= 4160748932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606242. 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= 1.17D-14 1.00D-09 XBig12= 1.60D+02 3.96D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.33D+02 2.46D+00. 120 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 4.28D-01 5.50D-02. 120 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.56D-04 1.13D-03. 69 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 8.14D-09 6.24D-06. 3 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 5.78D-13 8.56D-08. 1 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 2.17D-16 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 553 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.846 -0.018 176.823 -0.031 0.140 130.372 251.401 0.113 250.221 -0.075 0.480 251.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1858.200S 2017-06-10T07:49:00.000+02:00 -18.80875 -18.80873 -18.80870 -18.76270 -18.76268 -18.76260 -14.01121 -10.03336 -10.03331 -10.03327 -9.95745 -9.95744 -9.95744 -9.93942 -9.93934 -9.93933 -9.91135 -9.91133 -9.91127 -1.00924 -1.00919 -1.00914 -0.93257 -0.93232 -0.93228 -0.85871 -0.72324 -0.72321 -0.70300 -0.68033 -0.68028 -0.64743 -0.58923 -0.58913 -0.53184 -0.51509 -0.51506 -0.51275 -0.45985 -0.45973 -0.44441 -0.44024 -0.44017 -0.43469 -0.42167 -0.41876 -0.41866 -0.40939 -0.40929 -0.39796 -0.39171 -0.39146 -0.38262 -0.36407 -0.36402 -0.36382 -0.35775 -0.35756 -0.33959 -0.33660 -0.33638 -0.32205 -0.31691 -0.31672 -0.30836 -0.30445 -0.30434 -0.26080 -0.26015 -0.26013 -0.23038 -0.22959 -0.22953 -0.18307 -0.04816 -0.04810 -0.04777 0.02298 0.05130 0.05145 0.07156 0.08234 0.08253 0.08671 0.10104 0.10507 0.10513 0.11629 0.11643 0.12116 0.13002 0.13012 0.13742 0.13849 0.13853 0.14948 0.15173 0.15184 0.16108 0.16377 0.16402 0.16918 0.17741 0.17757 0.18290 0.18302 0.18688 0.20383 0.21171 0.21192 0.22420 0.22430 0.22741 0.23685 0.24051 0.24064 0.25370 0.25651 0.25659 0.26159 0.26561 0.26566 0.27033 0.27428 0.27440 0.29372 0.29433 0.29559 0.31909 0.33775 0.33823 0.36341 0.37360 0.37393 0.38045 0.38187 0.38211 0.40339 0.42797 0.42835 0.43622 0.43680 0.44027 0.45072 0.47863 0.47885 0.49641 0.49655 0.50365 0.54866 0.54919 0.57137 0.58692 0.61097 0.61126 0.64764 0.64848 0.64865 0.70124 0.70272 0.70289 0.74243 0.75848 0.80277 0.80298 0.82647 0.82685 0.82902 0.84736 0.84769 0.85431 0.87711 0.87868 0.87909 0.89112 0.89272 0.89352 0.93128 0.93148 0.94510 0.96860 0.97280 0.97427 1.02184 1.02245 1.05547 1.06150 1.06208 1.06426 1.07355 1.07467 1.09735 1.09785 1.09854 1.12233 1.12296 1.13694 1.16329 1.16458 1.18894 1.25005 1.26320 1.26377 1.29267 1.37424 1.37511 1.52215 1.62289 1.62318 1.62346 1.67833 1.69706 1.69763 22.35871 22.35878 22.36152 22.47426 22.50268 22.50288 22.58486 22.59913 22.59919 22.60457 22.62553 22.62568 31.51425 41.49018 41.49553 41.49574 41.51405 41.51410 41.51453 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.264414 -0.264620 -0.264431 -0.245407 -0.245759 -0.245479 -0.119522 -0.401710 -0.401264 -0.402135 -0.262726 -0.263242 -0.262431 0.297252 0.297474 0.297331 -0.751691 -0.751641 -0.751761 0.229499 0.220446 0.229565 0.220344 0.229710 0.220457 0.241970 0.231470 0.241654 0.232248 0.241836 0.231489 0.246996 0.250116 0.248001 0.247006 0.250111 0.248041 0.246992 0.250132 0.248093 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 O N C C C C C C C C C C C C -0.264414 -0.264620 -0.264431 -0.245407 -0.245759 -0.245479 -0.119522 0.048235 0.048646 0.048032 0.210713 0.210660 0.210894 0.297252 0.297474 0.297331 -0.006577 -0.006483 -0.006545 0.00000 2.22626788e-03 -1.62854321e-02 -1.95411741e+00 1.77845648e+02 -1.82593279e-02 1.76822536e+02 -3.09562383e-02 1.39547712e-01 1.30372459e+02 -16.3338 -7.6080 -5.5206 -0.0002 0.0007 0.0009 1.6164 5.4937 13.6537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.0345 -5.7184 13.6218 16.7670 19.7732 26.6319 27.9110 29.3387 37.1365 54.0120 57.7297 60.9981 105.1067 106.2334 124.4480 178.6081 184.9292 186.8910 196.5319 241.4716 243.6173 245.8558 304.4347 304.9992 384.3687 407.3662 408.5874 442.5230 508.5169 509.1420 567.5510 568.0789 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