Gaussian 09 GINC-KIMIK2101 CBGUSER 000123849 EM64L-G09RevD.01 27-Aug-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 232.15069999999992 0 1 AuxInfo=1/0/N:11,12,13,14,17,18,9,10,8,15,16,6,7,5,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(16,17)/CRV:5.3,6.3,10.3,11.3,16.1,17.1/rA:38OO1O1NNCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s4;s5;s6s8;s7s8;s6;s6;s7;s7;s2s5;s3s5;s15;s16s17;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5263.inp" -scrdir="/scratch/" chk=000123849.chk nprocshared=8 mem=21GB #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 000123849 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 18 4 36 15 16 6 7 8 15 16 9 11 12 10 13 14 9 10 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 18 18 37 38 1.4467 0.9723 1.2193 1.2193 1.4727 1.4727 1.4448 1.3721 1.3715 1.5489 1.5478 1.5432 1.549 1.548 1.5432 1.53 1.53 1.095 1.0978 1.0987 1.0987 1.0979 1.0965 1.0962 1.0967 1.0908 1.0957 1.0967 1.0965 1.0962 1.0968 1.0908 1.0956 1.0968 1.471 1.4714 1.3335 1.0768 1.0769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 6 8 8 15 4 4 4 9 9 11 4 4 4 10 10 13 5 5 5 9 9 10 6 6 6 8 8 20 7 7 7 8 8 22 6 6 6 24 24 25 6 6 6 27 27 28 7 7 7 30 30 31 7 7 7 33 33 34 2 2 5 3 3 5 15 15 18 16 16 17 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 18 18 18 36 6 7 7 15 16 16 9 11 12 11 12 12 10 13 14 13 14 14 9 10 19 10 19 19 8 20 21 20 21 21 8 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 5 17 17 5 18 18 18 37 37 17 38 38 99.7334 110.8 110.8008 121.0514 124.6778 124.6837 110.6385 109.4774 107.5182 115.4717 107.3074 109.6288 107.0948 109.4779 107.5206 115.4864 107.2996 109.6186 107.094 110.5815 110.5671 107.4967 109.1496 109.5136 109.5073 112.9757 108.5592 110.1796 109.8726 109.5027 105.4756 112.9769 110.1838 108.5467 109.5076 109.878 105.4719 111.0346 111.8318 111.4376 107.3365 107.3078 107.6675 112.9661 111.4509 110.7515 107.7246 106.6175 107.0243 111.0398 111.8266 111.4347 107.3347 107.3114 107.6689 112.9598 111.4465 110.753 107.725 106.6167 107.0348 129.5098 124.0638 106.4263 129.7194 123.8921 106.3885 108.2439 124.5262 127.23 108.3028 124.4841 127.2131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 36 36 1 1 1 7 7 7 1 1 1 6 6 6 15 15 15 16 16 16 8 8 16 16 8 8 15 15 4 4 4 11 11 11 12 12 12 4 4 4 9 9 9 12 12 12 4 4 4 9 9 9 11 11 11 4 4 4 13 13 13 14 14 14 4 4 4 10 10 10 14 14 14 4 4 4 10 10 10 13 13 13 5 5 5 10 10 10 19 19 19 5 5 5 9 9 9 19 19 19 2 2 5 5 3 3 5 5 15 15 37 37 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 18 18 18 18 18 18 18 18 6 7 9 11 12 9 11 12 10 13 14 10 13 14 9 10 19 9 10 19 2 17 2 17 3 18 3 18 8 20 21 8 20 21 8 20 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 8 22 23 8 22 23 8 22 23 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 18 37 18 37 17 38 17 38 16 38 16 38 -111.371 111.3605 -179.782 63.9519 -55.5074 -47.5506 -163.8167 76.724 179.7751 -63.9665 55.5027 47.544 163.8024 -76.7283 -119.5059 119.4864 -0.0018 60.494 -60.5136 179.9982 -0.211 179.8931 179.789 -0.1069 0.1978 -179.8957 -179.8023 0.1042 50.1782 -71.9505 173.0085 166.5779 44.4492 -70.5918 -77.4441 160.4272 45.3862 173.5319 -66.6014 53.9654 55.8481 175.7147 -63.7184 -61.7944 58.0723 178.6391 -67.1327 54.3182 173.3481 57.0629 178.5139 -62.4562 173.1755 -65.3735 53.6564 -50.1652 -173.0059 71.9622 -166.5636 70.5957 -44.4362 77.4689 -45.3718 -160.4037 -173.5272 66.6084 -53.9546 -55.8457 -175.71 63.7269 61.7805 -58.0839 -178.6469 67.1354 -54.3084 -173.3496 -57.0636 -178.5073 62.4514 -173.1613 65.395 -53.6463 -178.2562 -56.8671 58.5376 -56.4107 64.9785 -179.6168 63.4629 -175.1479 -59.7432 178.258 -58.5259 56.8802 56.4037 179.6199 -64.974 -63.4738 59.7424 175.1485 -179.8361 0.1289 0.0669 -179.968 179.8538 -0.1235 -0.0596 179.9631 -0.0044 179.9721 -179.9683 0.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10220 LenP2D= 33645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.28D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00231 0.00302 0.00509 0.00635 0.00677 0.01099 0.01453 0.01465 0.01566 0.01595 0.01807 0.01938 0.02105 0.02144 0.02413 0.02547 0.03092 0.04063 0.04561 0.04596 0.04623 0.04822 0.04948 0.05250 0.05263 0.05515 0.05519 0.05563 0.05567 0.05605 0.05676 0.05706 0.05936 0.06463 0.06595 0.07432 0.08049 0.08172 0.08181 0.09610 0.11212 0.13920 0.14257 0.14393 0.15627 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16041 0.16089 0.16174 0.16216 0.17014 0.17921 0.21582 0.22722 0.23949 0.24851 0.24989 0.25131 0.25701 0.26280 0.27734 0.27829 0.28238 0.28277 0.28368 0.28613 0.30847 0.33589 0.33701 0.33829 0.33925 0.33950 0.33989 0.34044 0.34047 0.34074 0.34075 0.34096 0.34107 0.34141 0.34164 0.34247 0.34300 0.34550 0.34718 0.35332 0.35747 0.36374 0.36395 0.37532 0.39445 0.44827 0.49312 0.52852 0.57590 0.92034 0.95692 RFO step: Lambda=-3.56435620D-07. 1 2 0.00094052 0.00000080 0.00000136 0.00000115 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.85456 1.87420 2.37374 2.37618 2.86619 2.86620 2.80165 2.69002 2.68127 2.94080 2.92830 2.94231 2.94080 2.92831 2.94232 2.91766 2.91767 2.09072 2.08860 2.09049 2.09049 2.08860 2.08869 2.08577 2.08701 2.08316 2.08467 2.08898 2.08869 2.08577 2.08701 2.08316 2.08467 2.08897 2.84914 2.85452 2.57033 2.05983 2.05997 1.78012 1.86715 1.86714 2.08983 2.15113 2.21377 1.91829 1.85529 1.85552 2.01301 1.89101 1.95120 1.89243 1.85529 1.85550 2.01304 1.89100 1.95122 1.89241 1.94707 1.94706 1.81499 1.91869 1.91678 1.91678 1.95841 1.90396 1.88936 1.90055 1.92243 1.88778 1.95842 1.88936 1.90396 1.92244 1.90054 1.88779 1.92499 1.93132 1.92416 1.88697 1.89541 1.90011 1.97771 1.91255 1.91092 1.89481 1.87655 1.88909 1.92498 1.93132 1.92416 1.88697 1.89542 1.90012 1.97773 1.91255 1.91089 1.89483 1.87654 1.88910 2.18894 2.23616 1.85809 2.20699 2.22157 1.85462 1.89396 2.12695 2.26228 1.89983 2.12253 2.26083 -2.01187 2.01183 -3.09239 1.17850 -0.91937 -0.96759 -2.97989 1.20542 3.09238 -1.17853 0.91932 0.96758 2.97986 -1.20548 -2.06482 2.06493 0.00005 1.07674 -1.07670 -3.14158 -0.00007 -3.14153 3.14156 0.00009 0.00001 3.14155 3.14157 -0.00008 0.93718 -1.17043 3.06233 2.92529 0.81768 -1.23274 -1.27352 2.90205 0.85163 2.94460 -1.25145 0.85155 0.95664 3.04378 -1.13641 -1.16431 0.92283 3.02583 -1.33501 0.78411 2.85354 0.78708 2.90620 -1.30756 2.87061 -1.29345 0.77597 -0.93716 -3.06233 1.17043 -2.92524 1.23277 -0.81765 1.27359 -0.85158 -2.90200 -2.94470 1.25136 -0.85164 -0.95676 -3.04388 1.13630 1.16420 -0.92293 -3.02593 1.33556 -0.78360 -2.85301 -0.78657 -2.90573 1.30804 -2.87008 1.29394 -0.77547 3.09545 -1.07816 0.98930 -1.01828 1.09130 -3.12442 1.09258 -3.08103 -1.01357 -3.09545 -0.98929 1.07817 1.01827 3.12442 -1.09130 -1.09258 1.01358 3.08104 -3.14153 0.00006 -0.00008 3.14152 3.14156 -0.00001 0.00003 -3.14154 0.00003 -3.14159 -3.14157 0.00000 0.00008 0.00007 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00003 0.00004 -0.00001 -0.00015 0.00004 -0.00001 -0.00015 0.00004 0.00004 0.00002 -0.00001 0.00004 0.00004 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00004 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00004 0.00009 0.00010 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00004 -0.00001 0.00002 -0.00006 0.00004 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00005 0.00001 0.00003 0.00000 -0.00003 -0.00002 -0.00005 -0.00001 -0.00003 0.00000 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0.00020 0.00057 0.00062 0.00051 0.00054 0.00058 0.00048 0.00031 0.00036 0.00025 -0.00037 -0.00074 -0.00034 -0.00053 -0.00090 -0.00050 0.00001 -0.00036 0.00004 -0.00003 0.00001 -0.00006 0.00015 0.00019 0.00012 -0.00023 -0.00019 -0.00026 -0.00055 -0.00059 -0.00048 -0.00052 -0.00056 -0.00045 -0.00029 -0.00034 -0.00023 0.00042 0.00078 0.00038 0.00057 0.00093 0.00053 0.00004 0.00040 0.00000 -0.00061 -0.00036 -0.00062 -0.00022 0.00003 -0.00023 -0.00048 -0.00024 -0.00049 0.00061 0.00061 0.00036 0.00022 0.00023 -0.00002 0.00048 0.00048 0.00023 -0.00013 -0.00015 0.00016 0.00014 0.00009 0.00004 -0.00004 -0.00009 -0.00007 -0.00002 -0.00005 0.00000 0.00061 0.00012 -0.00003 -0.00002 0.00034 0.00034 -0.00007 -0.00012 -0.00013 0.00006 -0.00010 -0.00061 0.00006 -0.00010 -0.00061 0.00006 0.00005 0.00005 -0.00001 0.00014 0.00014 -0.00001 0.00006 0.00002 0.00002 -0.00007 0.00008 0.00016 0.00006 0.00002 0.00002 -0.00006 0.00008 0.00016 0.00023 0.00028 0.00004 0.00003 0.00004 -0.00019 -0.00060 -0.00059 -0.00032 -0.00008 0.00004 0.00004 -0.00007 -0.00032 -0.00021 0.00042 0.00007 0.00012 -0.00006 -0.00032 -0.00020 0.00042 0.00007 0.00012 0.00021 0.00021 -0.00001 0.00003 -0.00023 -0.00024 0.00004 0.00017 0.00011 -0.00018 -0.00001 -0.00012 0.00004 0.00011 0.00016 -0.00001 -0.00018 -0.00012 0.00011 0.00001 -0.00005 -0.00002 0.00002 -0.00007 0.00009 0.00008 0.00002 -0.00029 -0.00009 0.00018 0.00011 0.00001 -0.00005 -0.00002 0.00002 -0.00006 0.00010 0.00008 0.00002 -0.00029 -0.00009 0.00018 -0.00016 0.00010 0.00006 -0.00005 0.00002 0.00003 -0.00008 0.00023 -0.00015 -0.00005 0.00021 -0.00016 -0.00058 0.00058 0.00114 0.00084 0.00105 -0.00040 -0.00071 -0.00050 -0.00114 -0.00085 -0.00105 0.00041 0.00070 0.00050 0.00016 -0.00019 -0.00001 0.00020 -0.00015 0.00003 0.00014 -0.00016 0.00010 -0.00020 -0.00003 0.00011 0.00001 0.00015 0.00020 0.00029 0.00029 0.00000 0.00009 0.00009 0.00046 0.00056 0.00055 -0.00030 -0.00025 -0.00036 -0.00026 -0.00021 -0.00032 -0.00067 -0.00062 -0.00073 -0.00194 -0.00219 -0.00190 -0.00213 -0.00238 -0.00209 -0.00148 -0.00173 -0.00145 -0.00021 -0.00029 -0.00030 0.00000 -0.00008 -0.00009 -0.00046 -0.00054 -0.00055 0.00032 0.00028 0.00039 0.00029 0.00024 0.00035 0.00069 0.00065 0.00076 0.00198 0.00222 0.00194 0.00216 0.00240 0.00212 0.00152 0.00176 0.00148 -0.00034 -0.00023 -0.00050 0.00010 0.00021 -0.00006 -0.00032 -0.00021 -0.00048 0.00034 0.00050 0.00023 -0.00010 0.00005 -0.00021 0.00031 0.00047 0.00021 -0.00014 -0.00017 0.00017 0.00014 0.00010 0.00005 -0.00004 -0.00009 -0.00008 -0.00003 -0.00005 0.00000 2.85517 1.87432 2.37371 2.37616 2.86653 2.86654 2.80157 2.68990 2.68114 2.94087 2.92820 2.94169 2.94086 2.92821 2.94171 2.91772 2.91772 2.09077 2.08858 2.09063 2.09062 2.08858 2.08875 2.08579 2.08703 2.08309 2.08475 2.08914 2.08875 2.08579 2.08703 2.08310 2.08475 2.08913 2.84937 2.85479 2.57037 2.05986 2.06002 1.77993 1.86655 1.86655 2.08951 2.15105 2.21381 1.91833 1.85522 1.85520 2.01280 1.89143 1.95127 1.89255 1.85523 1.85518 2.01283 1.89141 1.95129 1.89253 1.94728 1.94727 1.81498 1.91872 1.91655 1.91655 1.95846 1.90413 1.88947 1.90037 1.92243 1.88766 1.95846 1.88947 1.90412 1.92244 1.90036 1.88766 1.92509 1.93133 1.92411 1.88696 1.89543 1.90005 1.97781 1.91264 1.91094 1.89452 1.87647 1.88927 1.92508 1.93132 1.92411 1.88695 1.89544 1.90005 1.97782 1.91263 1.91091 1.89454 1.87645 1.88928 2.18878 2.23626 1.85815 2.20694 2.22159 1.85465 1.89388 2.12718 2.26213 1.89978 2.12274 2.26067 -2.01245 2.01242 -3.09125 1.17934 -0.91833 -0.96800 -2.98059 1.20492 3.09124 -1.17938 0.91827 0.96799 2.98056 -1.20498 -2.06466 2.06474 0.00004 1.07694 -1.07685 -3.14154 0.00007 3.14150 -3.14153 -0.00010 -0.00002 -3.14153 3.14159 0.00007 0.93738 -1.17013 3.06263 2.92529 0.81777 -1.23266 -1.27306 2.90261 0.85218 2.94430 -1.25170 0.85119 0.95638 3.04357 -1.13673 -1.16498 0.92221 3.02509 -1.33695 0.78193 2.85164 0.78495 2.90383 -1.30965 2.86913 -1.29518 0.77453 -0.93737 -3.06262 1.17014 -2.92524 1.23269 -0.81774 1.27314 -0.85212 -2.90255 -2.94438 1.25163 -0.85126 -0.95647 -3.04364 1.13665 1.16489 -0.92228 -3.02518 1.33754 -0.78138 -2.85108 -0.78441 -2.90333 1.31016 -2.86857 1.29570 -0.77399 3.09510 -1.07839 0.98880 -1.01817 1.09152 -3.12448 1.09226 -3.08124 -1.01405 -3.09511 -0.98880 1.07840 1.01816 3.12448 -1.09151 -1.09227 1.01405 3.08124 3.14151 -0.00010 0.00009 -3.14152 -3.14152 0.00004 -0.00001 3.14155 -0.00005 3.14158 3.14157 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000026 0.005904 0.000941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.109144e-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 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 18 4 36 15 16 6 7 8 15 16 9 11 12 10 13 14 9 10 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 18 18 37 38 1.5106 0.9918 1.2561 1.2574 1.5167 1.5167 1.4826 1.4235 1.4189 1.5562 1.5496 1.557 1.5562 1.5496 1.557 1.544 1.544 1.1064 1.1052 1.1062 1.1062 1.1052 1.1053 1.1037 1.1044 1.1024 1.1032 1.1054 1.1053 1.1037 1.1044 1.1024 1.1032 1.1054 1.5077 1.5105 1.3602 1.09 1.0901 -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 = -0.0001|-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 = 0.0|-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 = 0.0001|-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 4 1 1 6 8 8 15 4 4 4 9 9 11 4 4 4 10 10 13 5 5 5 9 9 10 6 6 6 8 8 20 7 7 7 8 8 22 6 6 6 24 24 25 6 6 6 27 27 28 7 7 7 30 30 31 7 7 7 33 33 34 2 2 5 3 3 5 15 15 18 16 16 17 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 18 18 18 36 6 7 7 15 16 16 9 11 12 11 12 12 10 13 14 13 14 14 9 10 19 10 19 19 8 20 21 20 21 21 8 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 5 17 17 5 18 18 18 37 37 17 38 38 101.9935 106.9798 106.9795 119.7385 123.2507 126.8394 109.9099 106.3003 106.3135 115.337 108.3467 111.7954 108.4281 106.3005 106.3124 115.3384 108.3461 111.7964 108.4269 111.5588 111.5582 103.991 109.9328 109.8231 109.8236 112.2088 109.0891 108.2525 108.8935 110.1474 108.162 112.2092 108.2524 109.0887 110.148 108.8927 108.1622 110.2936 110.6565 110.2461 108.1157 108.599 108.8685 113.3147 109.5813 109.4875 108.5644 107.5186 108.2369 110.2932 110.6563 110.2465 108.1155 108.5993 108.8688 113.3155 109.5809 109.4862 108.5658 107.5178 108.2373 125.4172 128.1223 106.4604 126.4515 127.2864 106.2621 108.5156 121.8652 129.6192 108.852 121.6121 129.5359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 36 36 1 1 1 7 7 7 1 1 1 6 6 6 15 15 15 16 16 16 8 8 16 16 8 8 15 15 4 4 4 11 11 11 12 12 12 4 4 4 9 9 9 12 12 12 4 4 4 9 9 9 11 11 11 4 4 4 13 13 13 14 14 14 4 4 4 10 10 10 14 14 14 4 4 4 10 10 10 13 13 13 5 5 5 10 10 10 19 19 19 5 5 5 9 9 9 19 19 19 2 2 5 5 3 3 5 5 15 15 37 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 18 18 18 18 18 18 18 6 7 9 11 12 9 11 12 10 13 14 10 13 14 9 10 19 9 10 19 2 17 2 17 3 18 3 18 8 20 21 8 20 21 8 20 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 8 22 23 8 22 23 8 22 23 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 18 37 18 37 17 38 17 38 16 38 16 -115.2716 115.2695 -177.1809 67.5232 -52.6761 -55.4391 -170.735 69.0656 177.1804 -67.5248 52.6731 55.4385 170.7333 -69.0688 -118.3054 118.3117 0.003 61.6925 -61.6903 -179.9991 -0.0038 180.0037 -180.0021 0.0054 0.0006 -180.0026 179.9988 -0.0045 53.6966 -67.0604 175.4589 167.6069 46.8498 -70.6309 -72.9675 166.2754 48.7947 168.7131 -71.7028 48.79 54.8115 174.3956 -65.1116 -66.7099 52.8742 173.367 -76.4906 44.9265 163.4957 45.0962 166.5132 -74.9176 164.4738 -74.1092 44.46 -53.6954 -175.4585 67.0607 -167.6041 70.6327 -46.848 72.9715 -48.7917 -166.2724 -168.7191 71.6976 -48.7957 -54.8181 -174.4015 65.1053 66.7035 -52.8799 -173.3731 76.522 -44.897 -163.4656 -45.067 -166.486 74.9454 -164.4437 74.1373 -44.4313 177.356 -61.7741 56.6826 -58.3429 62.5271 -179.0162 62.6001 -176.53 -58.0733 -177.3562 -56.6823 61.7746 58.3424 179.0163 -62.5268 -62.6003 58.0736 176.5305 180.0034 0.0037 -0.0043 -180.0041 -180.0017 -0.0006 0.0017 180.0027 0.0016 180.0004 180.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 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0.90232 0.23312 0.20169 0.21208 1.17421 0.81424 0.72436 0.69611 0.93565 0.91759 0.87659 0.25029 0.20833 0.15244 1.17424 0.81418 0.72599 0.70580 0.92296 0.89323 0.90215 0.23311 0.20187 0.21193 1.17421 0.81424 0.72436 0.69609 0.93568 0.91749 0.87665 0.25024 0.20832 0.15248 1.17442 0.81408 0.79904 0.18496 0.91167 0.75238 0.88851 0.12026 0.15750 0.07424 1.17441 0.81405 0.79842 0.17878 0.93289 0.75396 0.86813 0.05592 0.15105 0.09036 1.17438 0.81402 0.76348 0.52966 0.94532 0.74203 0.94386 0.15486 0.22088 -0.00102 1.17437 0.81400 0.76221 0.54464 0.92224 0.74135 0.96860 0.11736 0.21767 0.04700 0.51789 0.20192 0.51413 0.22054 0.51647 0.26880 0.51647 0.26872 0.51405 0.22045 0.51452 0.27254 0.51347 0.25482 0.51365 0.25488 0.52053 0.26445 0.51159 0.24179 0.51421 0.27157 0.51452 0.27251 0.51348 0.25485 0.51360 0.25497 0.52053 0.26448 0.51163 0.24176 0.51417 0.27162 0.49528 0.13849 0.51337 0.20429 0.51338 0.20506 0.9429 -0.0139 -1.1346 1.4753 -97.1901 -104.5276 -120.8088 -0.0323 -0.0228 -0.0146 10.3188 2.9812 -13.3000 -0.0323 -0.0228 -0.0146 113.0960 0.0321 -12.5315 11.2308 -0.1486 -46.8207 -18.4322 -0.0942 0.2428 -0.0372 -3512.4494 -1162.1903 -1039.7402 -0.3691 56.6041 0.1065 0.0160 -15.2790 -0.0347 -875.8150 -829.8188 -357.4623 -0.0276 4.2582 -0.2107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:11,12,13,14,17,18,9,10,8,15,16,6,7,5,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(16,17)/CRV:5.3,6.3,10.3,11.3,16.1,17.1/rA:38OO1O1NNCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s4;s5;s6s8;s7s8;s6;s6;s7;s7;s2s5;s3s5;s15;s16s17;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.863611 0.000000 6.208275 4.703300 0.000000 1.510569 5.681692 4.714303 0.000000 5.706036 2.382580 2.390465 4.267156 0.000000 2.433193 5.108869 4.626000 1.516722 3.887422 0.000000 2.433196 5.108906 4.625953 1.516730 3.887418 2.623579 0.000000 4.261731 2.972222 3.059877 2.877540 1.482568 2.573320 2.573324 0.000000 3.789872 4.059795 3.285941 2.459102 2.502809 1.556206 3.009209 1.543962 0.000000 3.789872 4.059830 3.285890 2.459108 2.502804 3.009209 1.556202 1.543964 2.528442 0.000000 2.895375 6.402540 5.234849 2.453984 5.014562 1.549590 3.889194 3.900959 2.518157 4.313271 0.000000 2.913483 4.992409 5.817504 2.597286 4.511112 1.557001 3.317661 3.210865 2.577853 3.862209 2.520093 0.000000 2.895378 6.402598 5.234735 2.453976 5.014541 3.889179 1.549594 3.900953 4.313247 2.518147 4.850067 4.713512 0.000000 2.913491 4.992527 5.817501 2.597322 4.511172 3.317724 1.557010 3.210938 3.862288 2.577874 4.713563 3.271415 2.520085 0.000000 6.780126 1.256129 3.542313 5.433109 1.423495 4.926211 4.926245 2.557079 3.620971 3.621011 6.111481 5.188090 6.111526 5.188198 0.000000 6.447298 3.535573 1.257422 4.941060 1.418866 4.671723 4.671700 2.594932 3.196647 3.196620 5.522497 5.585806 5.522435 5.585836 2.327044 0.000000 8.040329 2.487840 3.547820 6.614640 2.348567 6.132982 6.132955 3.782596 4.682496 4.682460 7.159484 6.558786 7.159428 6.558815 1.507700 2.336568 0.000000 7.877812 3.544120 2.482772 6.384068 2.344202 6.014344 6.014299 3.795917 4.496852 4.496798 6.873098 6.746012 6.873003 6.746018 2.329304 1.510545 1.360159 0.000000 4.424261 2.440526 4.082353 3.274830 2.053088 2.840030 2.840046 1.106361 2.183208 2.183217 4.297504 2.898725 4.297526 2.898825 2.533259 3.412337 3.986738 4.351549 0.000000 4.128510 4.754333 2.625040 2.741574 2.759860 2.183650 3.389160 2.170368 1.105239 2.774177 2.634196 3.513335 4.399783 4.552013 4.057553 2.935313 4.838467 4.337123 3.087774 0.000000 4.591481 3.889341 3.739226 3.419576 2.739787 2.173461 4.015271 2.187275 1.106239 3.494122 2.820695 2.710536 5.387759 4.643328 3.544248 3.453165 4.547683 4.505077 2.511854 1.790958 0.000000 4.591478 3.889415 3.739149 3.419581 2.739785 4.015269 2.173455 2.187283 3.494125 1.106238 5.387779 4.643239 2.820696 2.710536 3.544328 3.453129 4.547628 4.504991 2.511874 3.785853 4.344627 0.000000 4.128509 4.754358 2.624965 2.741576 2.759845 3.389155 2.183641 2.170360 2.774164 1.105239 4.399818 4.551946 2.634161 3.513343 4.057583 2.935276 4.838425 4.337060 3.087774 2.560655 3.785838 1.790960 0.000000 3.935213 6.373358 5.406266 3.423176 5.125448 2.193389 4.751857 4.216371 2.713217 4.948373 1.105288 2.815494 5.836993 5.484899 6.092746 5.600705 7.060467 6.817155 4.555169 2.852972 2.569708 6.002421 5.048015 0.000000 2.624201 7.202589 6.277004 2.799070 5.974986 2.196857 4.273046 4.746846 3.490558 5.012948 1.103744 2.705090 5.103976 4.905836 7.029954 6.564511 8.157932 7.927147 5.002773 3.696442 3.785257 6.047534 5.174384 1.788455 0.000000 3.179074 6.853663 4.846959 2.600853 5.134616 2.192116 4.020615 4.145426 2.798470 4.333534 1.104399 3.488824 4.713812 5.131966 6.376391 5.377508 7.275215 6.786214 4.776042 2.463787 3.279925 5.437829 4.142197 1.794440 1.796210 0.000000 3.514252 4.153674 5.782838 3.039359 4.091970 2.235635 3.251171 2.866288 2.767325 3.609432 3.495719 1.102359 4.745624 2.857178 4.542105 5.340852 5.995768 6.367875 2.209644 3.835309 2.866656 4.176706 4.488640 3.742834 3.785415 4.374474 0.000000 2.459311 5.908301 6.685862 2.752557 5.467443 2.189181 3.502811 4.079923 3.515918 4.423533 2.871340 1.103159 4.697594 3.246631 6.165775 6.535179 7.568877 7.747034 3.747329 4.346582 3.773095 5.159289 5.117668 3.353473 2.626069 3.823153 1.790666 0.000000 3.807595 5.254383 6.204645 3.512033 4.914228 2.189662 4.359900 3.816787 2.942483 4.728299 2.625941 1.105440 5.759560 4.352728 5.473786 5.935132 6.767913 6.990533 3.504570 3.830646 2.660138 5.533055 5.342935 2.480010 2.806466 3.693943 1.780681 1.789475 0.000000 3.935188 6.373467 5.406212 3.423179 5.125483 4.751858 2.193387 4.216406 4.948391 2.713251 5.837015 5.484827 1.105289 2.815420 6.092858 5.600705 7.060453 6.817106 4.555215 5.048041 6.002439 2.569750 2.853012 6.772885 6.154317 5.704936 5.328531 5.527042 6.545587 0.000000 2.624140 7.202679 6.276875 2.799008 5.974973 4.272991 2.196858 4.746842 5.012897 3.490553 5.103902 4.905780 1.103744 2.705115 7.030017 6.564446 8.157896 7.927062 5.002813 5.174306 6.047492 3.785288 3.696394 6.154245 5.119917 5.039301 5.020321 4.635532 5.967859 1.788453 0.000000 3.179163 6.853645 4.846765 2.600886 5.134523 4.020618 2.192125 4.145369 4.333481 2.798409 4.713859 5.131947 1.104400 3.488831 6.376352 5.377363 7.275075 6.786034 4.776017 4.142126 5.437779 3.279862 2.463685 5.704932 5.039460 4.329949 5.322808 5.192048 6.091336 1.794444 1.796215 0.000000 3.514624 4.153556 5.782751 3.039653 4.091878 3.251589 2.235655 2.866309 3.609692 2.767177 4.746062 2.857639 3.495662 1.102361 4.541985 5.340738 5.995569 6.367690 2.209680 4.488852 4.177008 2.866297 3.835193 5.328996 5.020799 5.323170 2.124336 3.043501 3.831641 3.742575 3.785476 4.374456 0.000000 2.459166 5.908170 6.685743 2.752406 5.467304 3.502518 2.189186 4.079760 4.423296 3.515884 4.697297 3.246187 2.871577 1.103162 6.165659 6.535056 7.568730 7.746892 3.747139 5.117479 5.159008 3.773135 4.346573 5.526741 4.635244 5.191770 3.042553 2.849594 4.317356 3.353705 2.626412 3.823368 1.790684 0.000000 3.807358 5.255042 6.204862 3.511986 4.914675 4.360009 2.189651 3.817181 4.728567 2.942726 5.759590 4.352810 2.625699 1.105437 5.474392 5.935486 6.768388 6.990911 3.505069 5.343149 5.533380 2.660465 3.830792 6.545695 5.967824 6.091309 3.831389 4.317780 5.418023 2.479737 2.806128 3.693735 1.780671 1.789479 0.000000 0.991782 7.612555 6.364948 1.971822 6.222773 2.985101 2.985088 4.849329 4.255380 4.255374 3.045166 3.730997 3.045129 3.730979 7.404775 6.784653 8.571234 8.264934 5.179622 4.353997 5.097768 5.097754 4.353990 4.137458 2.707630 3.024098 4.423718 3.315649 4.519316 4.137405 2.707489 3.024172 4.424040 3.315558 4.519004 0.000000 9.017965 2.859287 4.590331 7.623376 3.380957 7.094857 7.094816 4.759159 5.672444 5.672393 8.133999 7.384925 8.133925 7.384938 2.279581 3.408462 1.090016 2.220139 4.809098 5.885883 5.438568 5.438485 5.885827 7.974983 9.117498 8.301903 6.744976 8.396331 7.534017 7.974938 9.117452 8.301746 6.744742 8.396171 7.534495 9.589740 0.000000 8.724118 4.588680 2.844592 7.215969 3.375325 6.887324 6.887254 4.781228 5.360977 5.360897 7.619150 7.719069 7.619006 7.719043 3.401459 2.279529 2.219456 1.090090 5.411351 5.035174 5.367060 5.366926 5.035081 7.535696 8.697136 7.418586 7.402998 8.719396 7.934980 7.535587 8.696999 7.418356 7.402790 8.719246 7.935288 9.030834 2.749153 0.000000 0.7179548 0.2644210 0.2609266 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= 217 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10184 LenP2D= 33387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.41D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 217 217 217 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -840.951451173230 -841.103657961991 -0.152206788761 -841.251064184859 -0.147406222868 -840.410265154300 0.840799030559 -841.334108002854 -0.923842848554 -841.405404019973 -0.071296017119 -841.410185449160 -0.004781429187 -841.410361284247 -0.000175835086 -841.410377922614 -0.000016638367 -841.410390255025 -0.000012332412 -841.410392041017 -0.000001785992 -841.410392218998 -0.000000177981 -841.410392374471 -0.000000155473 -841.410392607784 -0.000000233312 -841.410392615935 -0.000000008152 -841.410392616692 -0.000000000757 -841.410392617039 -0.000000000347 -841.410392617031 0.000000000009 -841.410392617 18 8.386858001088e+02 -4.880906536598e+03 1.742216616252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063931. IVT= 166906 IEndB= 166906 NGot= 2818572288 MDV= 2522905178 LenX= 2522905178 LenY= 2522856337 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.70948323e-01 -5.47124662e-03 -4.46392911e-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 8 8 8 7 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 -0.012738091 0.000008453 0.015975263 -0.018677693 0.000113355 0.058763617 -0.037211893 0.000017953 -0.050881146 0.027575000 -0.000012372 -0.013623105 -0.032826131 -0.000059711 0.008844960 0.001026581 -0.020979760 0.003423282 0.001107040 0.021082718 0.003362509 -0.018130671 0.000129356 -0.003832058 -0.002178499 -0.001835232 -0.004968320 -0.002255295 0.001806942 -0.005057169 -0.000952101 -0.001089998 -0.002604675 -0.003351295 -0.000674466 0.006400700 -0.000942781 0.001023589 -0.002640216 -0.003301068 0.000699705 0.006385513 0.031057814 -0.000023816 -0.012281766 0.034740140 -0.000028963 0.001936157 0.022977030 -0.000059275 0.004628558 0.019289529 -0.000077160 -0.012678815 0.002493337 0.000007885 0.007298768 0.000598287 0.003991629 -0.005178662 -0.001908906 -0.004972276 0.004865397 -0.001908770 0.004971037 0.004870089 0.000607386 -0.004016468 -0.005080645 0.003246741 -0.004535406 0.002480628 -0.005043479 0.000450175 0.002849809 0.001810139 0.003657267 -0.005066655 0.003484826 0.005602414 0.005580823 -0.005698735 0.002150472 -0.000681598 0.002582709 -0.005628539 -0.001191394 0.003252820 0.004525520 0.002473952 -0.005054079 -0.000442630 0.002843814 0.001801397 -0.003645113 -0.004984522 0.003489263 -0.005586739 0.005598068 -0.005760361 -0.002133671 -0.000651389 0.002549684 0.005562028 -0.001214935 -0.013571850 -0.000009044 -0.014404689 0.005723532 0.000009615 0.008313535 0.002098441 0.000000529 -0.009873685 0.058763617 0.012037901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -841.433958577786 -841.433987883240 -0.000029305454 -841.433985822421 0.000002060819 -841.433988642489 -0.000002820068 -841.433988703423 -0.000000060933 -841.433988713927 -0.000000010505 -841.433988718681 -0.000000004753 -841.433988718997 -0.000000000317 -841.433988719035 -0.000000000037 -841.433988719017 0.000000000017 -841.433988719 10 8.373644176922e+02 -4.837087323610e+03 1.721312726894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063931. IVT= 166906 IEndB= 166906 NGot= 2818572288 MDV= 2522905178 LenX= 2522905178 LenY= 2522856337 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V 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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 1.13252 0.85926 0.96011 0.94525 0.89099 1.37596 1.10629 0.25080 0.55804 0.36730 1.13256 0.85911 0.98171 0.85204 1.32000 0.98357 1.05854 0.42872 0.35905 0.21958 1.13255 0.85911 0.98003 0.85826 1.28651 0.98101 1.09589 0.39426 0.36006 0.25016 1.15985 0.83025 0.86219 0.89256 0.70568 0.91842 1.22652 0.07743 0.07752 0.43367 1.15923 0.83092 0.82147 0.74186 0.97116 1.14048 0.96628 0.13994 0.45466 0.03371 1.17448 0.81391 0.73793 0.48040 0.85392 0.79330 0.87304 -0.02067 -0.04040 -0.03025 1.17448 0.81391 0.73793 0.48039 0.85390 0.79321 0.87314 -0.02070 -0.04039 -0.03025 1.17433 0.81401 0.72827 0.59252 0.73329 0.90396 0.96042 -0.00786 0.01956 0.13868 1.17427 0.81410 0.72163 0.67111 0.85936 0.87845 0.93289 0.07070 0.15341 0.20595 1.17427 0.81410 0.72163 0.67111 0.85937 0.87852 0.93281 0.07073 0.15353 0.20581 1.17426 0.81421 0.72527 0.71283 0.91771 0.88676 0.90270 0.22424 0.19757 0.21582 1.17423 0.81427 0.72255 0.71390 0.93418 0.91619 0.86436 0.24813 0.20764 0.14780 1.17426 0.81421 0.72527 0.71283 0.91772 0.88685 0.90260 0.22426 0.19772 0.21566 1.17423 0.81427 0.72255 0.71392 0.93419 0.91613 0.86442 0.24813 0.20766 0.14781 1.17457 0.81411 0.79923 0.23668 0.89238 0.73080 0.85933 0.09730 0.16869 0.06355 1.17456 0.81411 0.79791 0.23682 0.90702 0.73326 0.84520 0.05492 0.16270 0.07752 1.17445 0.81409 0.76275 0.55008 0.92325 0.73860 0.93154 0.13822 0.22556 0.00221 1.17445 0.81407 0.76278 0.55964 0.90507 0.73484 0.95193 0.11172 0.22337 0.03395 0.51275 0.23327 0.51026 0.23435 0.51267 0.28079 0.51267 0.28079 0.51026 0.23435 0.51096 0.28075 0.50996 0.25930 0.50988 0.26037 0.51561 0.27394 0.50697 0.24159 0.51078 0.27500 0.51096 0.28075 0.50996 0.25930 0.50988 0.26037 0.51561 0.27396 0.50696 0.24157 0.51079 0.27498 0.48624 0.15285 0.50676 0.21873 0.50678 0.21849 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 O O O N 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 -0.446518 -0.194885 -0.197833 -0.184069 -0.259714 0.364347 0.364371 -0.057187 -0.481872 -0.481883 -0.771364 -0.743257 -0.771377 -0.743303 0.163351 0.195962 -0.260742 -0.271827 0.253981 0.255395 0.206536 0.206540 0.255393 0.208294 0.230741 0.229744 0.210446 0.251445 0.214220 0.208292 0.230743 0.229745 0.210436 0.251464 0.214236 0.360911 0.274507 0.274732 0.00000 4.55753177e-01 -2.68460120e-04 -3.21641837e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1584 -0.0007 -0.8175 1.4178 -93.4089 -105.0584 -121.9370 -0.0006 0.9024 -0.0127 13.3925 1.7430 -15.1355 -0.0006 0.9024 -0.0127 114.8302 0.1047 -6.6853 7.9819 -0.0081 -38.3112 -18.4908 0.0350 1.6817 -0.0155 -3525.4190 -1164.0173 -1087.0154 0.1439 85.3255 0.1810 0.0599 1.9516 0.0220 -907.7224 -853.3190 -365.1514 0.0473 4.5732 0.0620 0 -841.4339887 5.315E-9 4.734E-5 9.9570152,1.2958872,-11.2529024,-0.0004176,0.6708995,-0.0094742 C01 [X(C13H20N2O3)] 0.4557532 -0.0002685 -0.3216418 @ -0.000032342 -0.000000421 0.000151891 -0.000038397 -0.000005396 0.000006326 -0.000026980 -0.000001328 0.000002504 0.000091986 0.000001289 -0.000111745 0.000016860 -0.000007544 0.000015287 -0.000032222 -0.000130194 0.000118012 -0.000032224 0.000127466 0.000118209 0.000102472 -0.000001244 -0.000085843 -0.000051691 0.000025742 0.000026151 -0.000049995 -0.000025398 0.000025704 -0.000019858 0.000033770 0.000020159 0.000037656 0.000056073 -0.000166161 -0.000019797 -0.000033487 0.000019659 0.000036850 -0.000055865 -0.000165511 -0.000055569 0.000017685 -0.000032595 -0.000071386 0.000005154 0.000018560 0.000065796 -0.000006321 -0.000019321 0.000065735 -0.000000816 -0.000003816 -0.000024070 0.000000579 0.000014610 0.000020892 0.000017834 0.000017192 0.000024518 -0.000035939 0.000002289 0.000024857 0.000036198 0.000002289 0.000020521 -0.000017447 0.000017305 -0.000002688 -0.000019963 0.000000688 -0.000004192 -0.000003608 0.000006524 -0.000008513 0.000010081 0.000003788 -0.000034521 -0.000014078 0.000003101 -0.000014994 0.000060150 0.000031887 0.000028214 -0.000038140 0.000002804 -0.000002618 0.000019774 0.000000483 -0.000003886 0.000003477 0.000006664 -0.000008580 -0.000010115 0.000003788 -0.000034196 0.000014320 0.000003190 -0.000014519 -0.000059967 0.000031532 0.000028182 0.000038151 0.000002807 -0.000036329 -0.000000096 -0.000057149 0.000025254 -0.000000636 -0.000027068 0.000029773 0.000000262 -0.000004194 232.15069999999992 AuxInfo=1/0/N:11,12,13,14,17,18,9,10,8,15,16,6,7,5,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(16,17)/CRV:5.3,6.3,10.3,11.3,16.1,17.1/rA:38OO1O1NNCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s4;s5;s6s8;s7s8;s6;s6;s7;s7;s2s5;s3s5;s15;s16s17;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000123849 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:11,12,13,14,17,18,9,10,8,15,16,6,7,5,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(16,17)/CRV:5.3,6.3,10.3,11.3,16.1,17.1/rA:38OO1O1NNCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s4;s5;s6s8;s7s8;s6;s6;s7;s7;s2s5;s3s5;s15;s16s17;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29268.inp" -scrdir="/scratch/" chk=000123849-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000123849 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000163 0.000047 0.006142 0.002087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.193837e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1436.9761791136 220 512 220 68 68 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 38 38 38 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 0 232.15069999999992 AuxInfo=1/0/N:11,12,13,14,17,18,9,10,8,15,16,6,7,5,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(16,17)/CRV:5.3,6.3,10.3,11.3,16.1,17.1/rA:38OO1O1NNCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s4;s5;s6s8;s7s8;s6;s6;s7;s7;s2s5;s3s5;s15;s16s17;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.863611 0.000000 6.208274 4.703301 0.000000 1.510568 5.681692 4.714303 0.000000 5.706036 2.382580 2.390466 4.267156 0.000000 2.433192 5.108870 4.626000 1.516722 3.887423 0.000000 2.433196 5.108906 4.625953 1.516730 3.887419 2.623579 0.000000 4.261730 2.972223 3.059878 2.877540 1.482568 2.573320 2.573323 0.000000 3.789871 4.059795 3.285941 2.459102 2.502810 1.556207 3.009209 1.543962 0.000000 3.789871 4.059830 3.285890 2.459108 2.502804 3.009209 1.556201 1.543963 2.528442 0.000000 2.895375 6.402540 5.234849 2.453984 5.014562 1.549589 3.889194 3.900959 2.518157 4.313272 0.000000 2.913483 4.992409 5.817504 2.597286 4.511112 1.557001 3.317660 3.210865 2.577853 3.862209 2.520093 0.000000 2.895378 6.402598 5.234735 2.453976 5.014542 3.889178 1.549594 3.900952 4.313246 2.518146 4.850068 4.713512 0.000000 2.913491 4.992527 5.817502 2.597322 4.511172 3.317724 1.557011 3.210938 3.862288 2.577873 4.713563 3.271415 2.520085 0.000000 6.780126 1.256129 3.542313 5.433110 1.423494 4.926211 4.926245 2.557080 3.620971 3.621011 6.111481 5.188090 6.111526 5.188198 0.000000 6.447297 3.535573 1.257423 4.941060 1.418865 4.671723 4.671699 2.594932 3.196646 3.196621 5.522497 5.585806 5.522434 5.585836 2.327043 0.000000 8.040328 2.487840 3.547820 6.614640 2.348566 6.132982 6.132954 3.782596 4.682495 4.682460 7.159483 6.558785 7.159427 6.558815 1.507700 2.336568 0.000000 7.877812 3.544120 2.482773 6.384069 2.344202 6.014345 6.014299 3.795917 4.496852 4.496799 6.873098 6.746012 6.873003 6.746018 2.329303 1.510545 1.360159 0.000000 4.424260 2.440526 4.082353 3.274831 2.053088 2.840030 2.840045 1.106361 2.183209 2.183217 4.297504 2.898725 4.297526 2.898825 2.533259 3.412337 3.986738 4.351549 0.000000 4.128510 4.754334 2.625040 2.741575 2.759860 2.183650 3.389160 2.170368 1.105238 2.774177 2.634197 3.513335 4.399783 4.552014 4.057553 2.935313 4.838467 4.337124 3.087775 0.000000 4.591480 3.889342 3.739226 3.419576 2.739787 2.173461 4.015270 2.187275 1.106239 3.494122 2.820694 2.710536 5.387758 4.643328 3.544248 3.453165 4.547682 4.505077 2.511853 1.790958 0.000000 4.591478 3.889415 3.739149 3.419581 2.739785 4.015269 2.173455 2.187282 3.494125 1.106238 5.387779 4.643239 2.820696 2.710536 3.544328 3.453128 4.547627 4.504991 2.511874 3.785853 4.344626 0.000000 4.128509 4.754359 2.624966 2.741576 2.759847 3.389156 2.183641 2.170360 2.774164 1.105239 4.399819 4.551946 2.634160 3.513344 4.057583 2.935276 4.838426 4.337061 3.087774 2.560656 3.785839 1.790961 0.000000 3.935213 6.373358 5.406266 3.423176 5.125448 2.193388 4.751857 4.216370 2.713216 4.948373 1.105288 2.815494 5.836992 5.484899 6.092746 5.600705 7.060466 6.817155 4.555168 2.852972 2.569708 6.002420 5.048015 0.000000 2.624201 7.202590 6.277004 2.799070 5.974986 2.196857 4.273047 4.746846 3.490558 5.012948 1.103743 2.705090 5.103976 4.905837 7.029954 6.564510 8.157931 7.927147 5.002773 3.696442 3.785257 6.047534 5.174385 1.788454 0.000000 3.179073 6.853664 4.846959 2.600852 5.134616 2.192116 4.020615 4.145426 2.798469 4.333534 1.104399 3.488824 4.713812 5.131966 6.376391 5.377507 7.275214 6.786214 4.776041 2.463787 3.279925 5.437829 4.142196 1.794440 1.796210 0.000000 3.514252 4.153674 5.782838 3.039359 4.091970 2.235636 3.251171 2.866288 2.767325 3.609432 3.495719 1.102359 4.745624 2.857179 4.542105 5.340851 5.995767 6.367875 2.209643 3.835309 2.866655 4.176706 4.488641 3.742833 3.785416 4.374475 0.000000 2.459311 5.908302 6.685862 2.752557 5.467444 2.189181 3.502811 4.079923 3.515919 4.423533 2.871341 1.103159 4.697595 3.246631 6.165775 6.535179 7.568877 7.747034 3.747329 4.346583 3.773095 5.159289 5.117669 3.353473 2.626070 3.823154 1.790666 0.000000 3.807595 5.254383 6.204645 3.512033 4.914228 2.189662 4.359900 3.816787 2.942483 4.728299 2.625941 1.105441 5.759560 4.352728 5.473786 5.935131 6.767912 6.990533 3.504570 3.830646 2.660138 5.533055 5.342936 2.480010 2.806467 3.693944 1.780681 1.789476 0.000000 3.935187 6.373467 5.406213 3.423179 5.125483 4.751857 2.193387 4.216405 4.948390 2.713251 5.837015 5.484826 1.105288 2.815420 6.092858 5.600705 7.060453 6.817107 4.555214 5.048041 6.002439 2.569751 2.853011 6.772884 6.154317 5.704935 5.328531 5.527042 6.545587 0.000000 2.624140 7.202679 6.276875 2.799008 5.974973 4.272990 2.196858 4.746841 5.012896 3.490552 5.103902 4.905780 1.103744 2.705115 7.030016 6.564445 8.157896 7.927062 5.002813 5.174306 6.047491 3.785288 3.696393 6.154244 5.119917 5.039301 5.020321 4.635532 5.967858 1.788452 0.000000 3.179164 6.853646 4.846765 2.600887 5.134524 4.020619 2.192126 4.145368 4.333481 2.798409 4.713860 5.131948 1.104401 3.488832 6.376352 5.377363 7.275075 6.786034 4.776018 4.142127 5.437779 3.279862 2.463684 5.704932 5.039461 4.329949 5.322808 5.192049 6.091337 1.794444 1.796215 0.000000 3.514624 4.153556 5.782751 3.039653 4.091878 3.251589 2.235654 2.866308 3.609692 2.767176 4.746062 2.857638 3.495662 1.102360 4.541985 5.340738 5.995569 6.367690 2.209680 4.488852 4.177007 2.866296 3.835193 5.328996 5.020799 5.323170 2.124337 3.043501 3.831641 3.742574 3.785475 4.374456 0.000000 2.459166 5.908170 6.685743 2.752406 5.467304 3.502518 2.189186 4.079760 4.423295 3.515884 4.697297 3.246186 2.871576 1.103162 6.165659 6.535056 7.568730 7.746892 3.747139 5.117479 5.159008 3.773135 4.346572 5.526740 4.635244 5.191770 3.042553 2.849594 4.317356 3.353704 2.626411 3.823368 1.790685 0.000000 3.807358 5.255042 6.204862 3.511986 4.914675 4.360009 2.189650 3.817180 4.728566 2.942726 5.759590 4.352809 2.625699 1.105437 5.474392 5.935486 6.768388 6.990910 3.505069 5.343149 5.533379 2.660465 3.830792 6.545694 5.967824 6.091309 3.831389 4.317781 5.418023 2.479737 2.806127 3.693734 1.780670 1.789480 0.000000 0.991781 7.612555 6.364947 1.971821 6.222773 2.985100 2.985088 4.849328 4.255379 4.255373 3.045166 3.730997 3.045129 3.730979 7.404774 6.784653 8.571233 8.264934 5.179622 4.353997 5.097768 5.097754 4.353989 4.137458 2.707630 3.024098 4.423718 3.315649 4.519316 4.137404 2.707489 3.024172 4.424039 3.315557 4.519004 0.000000 9.017965 2.859288 4.590332 7.623377 3.380957 7.094858 7.094816 4.759160 5.672445 5.672394 8.134000 7.384926 8.133925 7.384939 2.279581 3.408463 1.090017 2.220139 4.809098 5.885883 5.438568 5.438485 5.885828 7.974983 9.117498 8.301903 6.744976 8.396332 7.534017 7.974939 9.117452 8.301747 6.744743 8.396171 7.534495 9.589740 0.000000 8.724118 4.588680 2.844592 7.215969 3.375325 6.887324 6.887254 4.781229 5.360977 5.360897 7.619150 7.719069 7.619006 7.719043 3.401459 2.279529 2.219456 1.090090 5.411351 5.035174 5.367059 5.366926 5.035081 7.535695 8.697136 7.418586 7.402998 8.719396 7.934980 7.535587 8.696999 7.418356 7.402789 8.719245 7.935288 9.030834 2.749153 0.000000 C13H20N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:11,12,13,14,17,18,9,10,8,15,16,6,7,5,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(16,17)/CRV:5.3,6.3,10.3,11.3,16.1,17.1/rA:38OO1O1NNCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s4;s4;s5;s6s8;s7s8;s6;s6;s7;s7;s2s5;s3s5;s15;s16s17;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7179548 0.2644210 0.2609266 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= 11026 NPrTT= 55716 LenC2= 10184 LenP2D= 33387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.41D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 217 217 217 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -840.975221064269 -841.113037010396 -0.137815946127 -841.236288854542 -0.123251844146 -840.473668085606 0.762620768936 -841.378146771416 -0.904478685809 -841.431474901381 -0.053328129965 -841.433695418765 -0.002220517385 -841.433729374879 -0.000033956113 -841.433782776461 -0.000053401582 -841.433787364072 -0.000004587612 -841.433983743255 -0.000196379182 -841.433983874337 -0.000000131082 -841.433983932157 -0.000000057821 -841.433984024769 -0.000000092612 -841.433984052543 -0.000000027774 -841.433984054767 -0.000000002224 -841.433984055018 -0.000000000251 -841.433984055078 -0.000000000060 -841.433984055111 -0.000000000033 -841.433984055 19 8.373644364056e+02 -4.837087333982e+03 1.721312734408e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301065179. IVT= 168154 IEndB= 168154 NGot= 2818572288 MDV= 2522903930 LenX= 2522903930 LenY= 2522855089 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908133. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 4.77D+02 1.22D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 3.53D+02 3.12D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.19D+00 1.79D-01. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.34D-03 5.74D-03. 68 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 2.05D-07 4.75D-05. 8 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.40D-11 2.83D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.52D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 534 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.784 0.000 132.391 5.549 -0.006 163.136 271.340 -0.004 201.004 25.783 -0.035 419.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2701.100S 2017-08-27T05:49:22.000+02:00 -18.78183 -18.77973 -18.77849 -14.06040 -14.02941 -10.03502 -10.03462 -9.95303 -9.95244 -9.95244 -9.94139 -9.94137 -9.89879 -9.89878 -9.87816 -9.87816 -9.87613 -9.87612 -0.99549 -0.97821 -0.94967 -0.89534 -0.80345 -0.77097 -0.73312 -0.69940 -0.65276 -0.63112 -0.61873 -0.61634 -0.60870 -0.58784 -0.56085 -0.51994 -0.50126 -0.47349 -0.45395 -0.44656 -0.44068 -0.42865 -0.41658 -0.41345 -0.39871 -0.39214 -0.39182 -0.37951 -0.37699 -0.37397 -0.36654 -0.36186 -0.35803 -0.34362 -0.33322 -0.32582 -0.32366 -0.31905 -0.31530 -0.30769 -0.29509 -0.29219 -0.28168 -0.28049 -0.27978 -0.24902 -0.24247 -0.23144 -0.23008 -0.17514 -0.14337 -0.00865 0.00179 0.01158 0.05841 0.07454 0.07953 0.09686 0.09879 0.10444 0.10632 0.11098 0.11665 0.11902 0.12335 0.13347 0.13482 0.13746 0.14103 0.14760 0.15299 0.15356 0.16714 0.16968 0.17482 0.17896 0.18008 0.18601 0.19177 0.19994 0.20795 0.21612 0.21832 0.22121 0.23211 0.24013 0.24068 0.25356 0.25849 0.26239 0.27024 0.27469 0.27773 0.28517 0.30560 0.31158 0.31755 0.32069 0.32524 0.32799 0.33769 0.34514 0.34923 0.36247 0.36578 0.37031 0.38501 0.39199 0.39351 0.40223 0.40707 0.43099 0.43237 0.43915 0.44150 0.44950 0.45317 0.46296 0.47774 0.48584 0.50745 0.50930 0.53891 0.54080 0.54361 0.57701 0.59028 0.61346 0.62234 0.62414 0.64086 0.66766 0.69170 0.70935 0.74053 0.75140 0.75334 0.76766 0.79262 0.81882 0.82060 0.82662 0.84242 0.84884 0.87538 0.88308 0.89264 0.90018 0.92734 0.94717 0.95527 0.97844 0.98200 0.99122 1.01144 1.02746 1.03988 1.06483 1.07531 1.08707 1.09906 1.10576 1.11254 1.13718 1.15014 1.15528 1.17671 1.18141 1.21751 1.22378 1.25221 1.26112 1.30808 1.30831 1.31804 1.36467 1.39823 1.39870 1.50670 1.54552 1.57025 1.65033 1.68303 1.71757 22.29228 22.42502 22.48004 22.50207 22.55931 22.59491 22.63869 22.65302 22.65880 22.66132 22.68815 22.68917 22.71365 31.50801 31.55806 41.48114 41.51519 41.53143 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 O O O N 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 -0.446521 -0.194886 -0.197831 -0.184062 -0.259700 0.364350 0.364372 -0.057192 -0.481896 -0.481903 -0.771367 -0.743245 -0.771380 -0.743289 0.163354 0.195954 -0.260744 -0.271824 0.253986 0.255399 0.206543 0.206546 0.255397 0.208294 0.230741 0.229744 0.210445 0.251442 0.214218 0.208293 0.230742 0.229745 0.210434 0.251461 0.214234 0.360911 0.274507 0.274731 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 O O O N N C C C C C C C C C C C C C -0.085611 -0.194886 -0.197831 -0.184062 -0.259700 0.364350 0.364372 0.196794 -0.019954 -0.019961 -0.102588 -0.067140 -0.102600 -0.067161 0.163354 0.195954 0.013762 0.002907 0.00000 4.57354001e-01 7.98216110e-05 -3.19375012e-01 1.79784217e+02 -2.81074584e-04 1.32390585e+02 5.54903117e+00 -5.68147668e-03 1.63135605e+02 -9.1411 -8.0768 -0.0007 -0.0005 0.0006 3.7501 32.3975 64.7127 73.4082 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3286 64.6800 73.4050 127.9873 134.8846 140.5900 177.6530 187.5045 207.3416 230.3793 252.4177 257.2248 264.2470 265.9605 285.4600 293.1053 305.3284 312.5060 334.9199 342.0467 354.5264 373.1448 406.5404 424.6172 452.0400 453.7540 528.4127 529.0762 555.8632 575.5008 614.4619 629.5335 630.4778 689.8476 738.7182 764.8527 785.5402 822.0777 839.1870 863.5186 869.0632 901.5059 922.5214 930.7911 931.5623 940.6483 961.6904 981.3783 982.5552 991.3870 1017.8695 1029.4708 1043.9143 1086.3442 1105.1217 1115.6085 1123.8621 1176.8562 1188.1305 1207.5232 1219.3412 1229.0310 1257.1865 1258.2146 1282.9166 1292.9286 1302.6874 1330.0282 1341.4471 1345.6009 1363.2945 1367.2475 1380.3444 1387.2648 1393.7067 1447.8775 1457.3670 1457.7856 1470.8782 1471.3000 1472.6645 1480.8811 1488.4952 1492.3613 1501.0167 1582.4942 1616.0803 1671.4176 2982.6197 2982.9553 2991.4639 2993.4627 2998.8302 3001.3226 3015.7187 3061.8179 3068.9147 3076.8483 3081.0802 3083.7478 3087.0965 3092.2130 3092.6579 3103.3089 3109.1352 3204.1482 3232.8528 3554.0963 6.3377 5.0588 4.3930 4.0889 2.8733 5.8759 1.0370 4.8630 5.6727 2.5692 1.0334 1.0388 1.4744 2.4703 3.2231 4.2352 3.8151 2.0913 1.5027 2.4175 2.0156 2.5904 7.2125 2.5195 2.3913 2.9576 2.6515 3.3235 4.0546 3.5308 5.6883 5.5670 2.2950 8.1139 7.1179 5.2135 3.1058 2.0571 2.8808 1.5499 2.8125 4.2572 1.5932 1.7867 1.4977 1.3117 1.9050 1.6098 1.4289 2.3409 2.1433 1.7213 1.6391 1.3257 2.7122 3.1118 2.7327 2.8670 2.4127 3.0400 2.3886 1.6502 1.9263 2.2231 1.7230 1.3622 1.5159 1.4904 7.8900 1.3544 1.2036 1.2347 1.2028 1.2213 1.3488 1.0685 1.0624 1.0621 1.0788 1.0521 1.0602 1.0502 1.0522 1.0605 1.0529 6.9707 11.0901 11.0583 1.0351 1.0352 1.0368 1.0385 1.0579 1.0591 1.0829 1.1037 1.1022 1.0994 1.0987 1.0989 1.0966 1.1005 1.1004 1.0998 1.0993 1.0894 1.1108 1.0680 0.0039 0.0125 0.0139 0.0395 0.0308 0.0684 0.0193 0.1007 0.1437 0.0803 0.0388 0.0405 0.0607 0.1030 0.1547 0.2144 0.2096 0.1203 0.0993 0.1666 0.1493 0.2125 0.7023 0.2676 0.2879 0.3588 0.4362 0.5481 0.7381 0.6890 1.2654 1.2999 0.5375 2.2750 2.2885 1.7970 1.1292 0.8191 1.1953 0.6809 1.2515 2.0385 0.7989 0.9120 0.7658 0.6838 1.0381 0.9135 0.8128 1.3555 1.3083 1.0748 1.0524 0.9218 1.9516 2.2819 2.0336 2.3395 2.0067 2.6117 2.0924 1.4687 1.7938 2.0736 1.6708 1.3417 1.5156 1.5534 8.3652 1.4449 1.3179 1.3599 1.3502 1.3848 1.5437 1.3198 1.3294 1.3298 1.3752 1.3419 1.3547 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