Gaussian 09 GINC-KIMIK2026 CBGUSER 000104145 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.16069999999985 0 1 AuxInfo=1/0/N:10,11,19,18,17,16,15,14,9,8,12,13,7,6,5,4,3,1,2/E:(1,2)(11,12)(18,19)/CRV:11.3,12.3,18.1,19.1/rA:44O1O1NNNNNCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;;s10;s1s3s10;s2s3s11;s4;s5s14;s5;s6s16;s6;s7s18;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s4;s16;s16;s5;s17;s17;s6;s18;s18;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22296.inp" -scrdir="/scratch/" chk=000104145.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 000104145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 14 14 14 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 12 13 8 12 13 9 14 32 15 16 35 17 18 38 19 43 44 9 20 21 22 23 11 12 24 25 13 26 27 15 28 29 30 31 17 33 34 36 37 19 39 40 41 42 1.2234 1.2233 1.4505 1.3769 1.3765 1.4571 1.4564 1.0197 1.4572 1.4564 1.0197 1.4375 1.4635 1.0195 1.4375 1.019 1.0191 1.5217 1.0965 1.0966 1.0973 1.0971 1.5196 1.5013 1.094 1.0939 1.5015 1.094 1.0939 1.5217 1.0975 1.0978 1.0975 1.0973 1.5216 1.0974 1.0976 1.0977 1.0979 1.5215 1.0976 1.0973 1.0965 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 8 8 12 9 9 14 15 15 16 17 17 18 19 19 43 3 3 3 9 9 20 4 4 4 8 8 22 11 11 11 12 12 24 10 10 10 13 13 26 1 1 3 2 2 3 4 4 4 15 15 28 5 5 5 14 14 30 5 5 5 17 17 33 6 6 6 16 16 36 6 6 6 19 19 39 7 7 7 18 18 41 3 3 3 4 4 4 5 5 5 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 13 13 14 32 32 16 35 35 18 38 38 43 44 44 9 20 21 20 21 21 8 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 3 10 10 3 11 11 15 28 29 28 29 29 14 30 31 30 31 31 17 33 34 33 34 34 16 36 37 36 37 37 19 39 40 39 40 40 18 41 42 41 42 42 122.8122 123.5238 113.6573 110.9278 109.7406 109.8001 110.9387 109.705 109.8431 111.6509 110.2712 109.555 109.8803 110.1896 106.2665 111.2282 108.4227 108.5127 110.2588 110.0988 108.2404 110.3347 110.3152 110.1417 109.4376 109.2964 107.2554 105.1311 111.3866 111.4033 109.7541 109.7387 109.348 105.1837 111.3642 111.4026 109.7157 109.7579 109.3393 127.9632 124.007 108.0297 128.0993 123.9078 107.9926 111.2295 109.5389 109.9318 109.2398 109.2578 107.565 110.3351 110.1234 109.7971 109.5641 109.2393 107.735 110.3451 109.8058 110.0683 109.4623 109.3807 107.7331 111.2361 109.7297 110.3234 109.1449 109.0167 107.2975 110.3434 109.8588 109.7518 109.6752 109.3823 107.786 111.234 109.4357 108.8705 110.0447 110.0102 107.1486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 12 12 12 13 13 13 8 8 13 13 8 8 12 12 14 14 14 32 32 32 9 9 9 32 32 32 16 16 16 35 35 35 15 15 15 35 35 35 18 18 18 38 38 38 17 17 17 38 38 38 43 43 43 44 44 44 3 3 3 20 20 20 21 21 21 12 12 12 24 24 24 25 25 25 11 11 24 24 25 25 10 10 26 26 27 27 4 4 4 28 28 28 29 29 29 5 5 5 33 33 33 34 34 34 6 6 6 39 39 39 40 40 40 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 9 20 21 9 20 21 1 10 1 10 2 11 2 11 8 22 23 8 22 23 15 28 29 15 28 29 14 30 31 14 30 31 17 33 34 17 33 34 16 36 37 16 36 37 19 39 40 19 39 40 18 41 42 18 41 42 4 22 23 4 22 23 4 22 23 13 26 27 13 26 27 13 26 27 1 3 1 3 1 3 2 3 2 3 2 3 5 30 31 5 30 31 5 30 31 6 36 37 6 36 37 6 36 37 7 41 42 7 41 42 7 41 42 87.123 -151.483 -34.1314 -91.8681 29.5259 146.8775 -0.0061 -179.8895 179.0757 -0.8077 -0.0301 179.763 -179.1043 0.6888 179.5698 -59.3901 58.8192 -58.9275 62.1126 -179.678 178.1226 -61.0151 56.9751 56.6548 177.517 -64.4928 -179.552 59.3748 -59.0948 58.908 -62.1652 179.3652 -178.3939 60.8599 -57.5792 -56.9349 -177.6811 63.8798 178.1354 -60.9901 57.0232 56.0956 176.9702 -65.0166 178.4666 -60.4887 57.8556 -59.0823 61.9624 -179.6933 177.0525 55.2466 -61.5634 60.2879 -61.518 -178.328 178.7876 57.2257 -59.9577 58.4724 -63.0895 179.7272 -60.8906 177.5475 60.3641 -0.1773 118.6068 -119.032 -118.9877 -0.2036 122.1577 118.6234 -122.5926 -0.2313 -179.3159 0.5732 -59.4162 120.4729 60.7727 -119.3382 179.5288 -0.275 59.6456 -120.1582 -60.5206 119.6756 178.7855 -59.8086 57.9942 57.7477 179.1536 -63.0436 -59.6731 61.7328 179.5356 178.7979 57.5806 -59.3274 -60.2507 178.532 61.624 57.5733 -63.644 179.448 178.7836 -59.7653 58.0677 57.6295 179.0806 -63.0864 -60.3844 61.0667 178.8997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 67635 LenC2= 9564 LenP2D= 29895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.49D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00355 0.00446 0.00483 0.00489 0.00530 0.00658 0.00852 0.00937 0.00941 0.00949 0.01023 0.01164 0.01263 0.01732 0.02066 0.02114 0.02365 0.02555 0.03037 0.03280 0.04135 0.04375 0.04414 0.04420 0.04440 0.04441 0.04506 0.04579 0.04659 0.04874 0.05473 0.05522 0.05634 0.05660 0.05665 0.05670 0.05706 0.05734 0.05773 0.05824 0.08578 0.08719 0.08853 0.09043 0.09080 0.09088 0.09094 0.09114 0.09178 0.09309 0.09445 0.11349 0.11730 0.11874 0.12073 0.12486 0.12624 0.12658 0.12671 0.12714 0.12749 0.12830 0.13359 0.15985 0.16131 0.21656 0.21768 0.21884 0.21897 0.21916 0.21965 0.22074 0.22193 0.22675 0.22827 0.23213 0.24557 0.24956 0.25002 0.25032 0.25090 0.29650 0.30022 0.30196 0.30265 0.30580 0.30913 0.32223 0.33905 0.33909 0.33929 0.33950 0.33952 0.33960 0.33968 0.33973 0.33982 0.33999 0.34023 0.34038 0.34052 0.34085 0.34108 0.34283 0.34362 0.34398 0.34409 0.34642 0.36376 0.37318 0.37410 0.37433 0.37777 0.38617 0.39692 0.44109 0.44315 0.44376 0.44439 0.44492 0.44640 0.48519 0.49001 0.93908 0.96150 RFO step: Lambda=-6.64719030D-08. 1 2 3 0.00264701 0.00000355 0.00000000 0.00000123 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D113 2.36873 2.37047 2.78215 2.67674 2.67496 2.78414 2.79232 1.94622 2.78937 2.79430 1.94724 2.79455 2.79638 1.94807 2.79047 1.93395 1.93636 2.92346 2.08864 2.08314 2.11145 2.08947 2.92473 2.89847 2.08500 2.08520 2.89756 2.08525 2.08515 2.91051 2.08836 2.11922 2.12157 2.08916 2.91134 2.09693 2.11050 2.09770 2.11035 2.91442 2.10925 2.09718 2.10686 2.09491 2.15339 2.15161 1.97813 2.01883 1.95054 1.94706 2.00905 1.94258 1.94225 2.00402 1.93527 1.93562 2.00274 1.98990 1.95428 1.95467 1.87212 1.89528 1.92217 1.90655 1.91242 1.90543 1.98733 1.88857 1.90407 1.90120 1.87552 1.84123 1.97763 1.97587 1.90117 1.89952 1.86664 1.84061 1.97676 1.97667 1.90168 1.90002 1.86638 2.17183 2.22958 1.88177 2.17028 2.22987 1.88301 1.92851 1.89696 1.97234 1.89654 1.90463 1.86240 1.92691 1.97386 1.89786 1.90654 1.89664 1.85949 1.93045 1.87863 1.98666 1.90730 1.89421 1.86433 1.93072 1.87863 1.98740 1.90776 1.89346 1.86361 1.93330 1.98932 1.88003 1.89067 1.90452 1.86342 1.92614 2.00336 1.88037 1.88499 1.90051 1.86559 1.53344 -2.63882 -0.57343 -1.59559 0.51533 2.58072 0.00817 -3.13772 3.13833 -0.00756 -0.01246 3.13560 3.14055 0.00543 2.89896 -1.25179 0.83212 -1.13085 1.00158 3.08550 -3.02383 -0.94428 1.11960 1.00429 3.08384 -1.13547 -3.03807 1.10298 -0.95880 1.01449 -1.12765 3.09376 3.06805 0.98550 -1.07721 -0.98434 -3.06689 1.15359 -3.06579 -0.98253 1.07971 1.00659 3.08985 -1.13109 3.07068 -1.07511 0.98900 -1.00188 1.13552 -3.08355 -2.85140 1.29716 -0.77849 1.14495 -0.98967 -3.06532 3.09092 0.90914 -1.13334 1.00921 -1.17257 3.06814 -1.09194 3.00946 0.96698 -0.00322 2.07482 -2.07918 -2.08151 -0.00348 2.12571 2.07208 -2.13306 -0.00388 -3.13968 0.00640 -1.01126 2.13481 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-0.00008 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 0.00002 0.00006 0.00003 0.00007 0.00004 0.00008 0.00017 0.00017 0.00023 0.00015 0.00015 0.00021 0.00017 0.00017 0.00023 0.00011 0.00025 0.00018 0.00017 0.00031 0.00024 0.00017 0.00031 0.00024 0.00003 0.00002 0.00006 -0.00002 -0.00003 0.00002 0.00006 0.00005 0.00009 -0.00002 -0.00001 0.00000 0.00007 0.00008 0.00014 0.00008 0.00004 0.00006 0.00009 0.00001 0.00013 -0.00008 -0.00002 0.00006 -0.00008 -0.00008 -0.00006 0.00000 0.00000 0.00000 0.00003 -0.00020 -0.00008 0.00003 0.00002 -0.00011 0.00003 0.00002 -0.00001 0.00001 -0.00003 -0.00004 0.00000 -0.00006 0.00001 -0.00002 -0.00003 -0.00003 0.00006 0.00000 -0.00001 -0.00008 -0.00003 0.00005 0.00002 -0.00006 -0.00042 -0.00007 -0.00005 -0.00005 -0.00004 0.00000 -0.00006 -0.00014 0.00009 0.00015 0.00016 0.00027 0.00000 -0.00002 -0.00004 0.00003 -0.00002 0.00005 0.00008 -0.00008 -0.00004 0.00007 -0.00004 0.00002 0.00005 0.00006 0.00007 0.00003 -0.00002 -0.00018 0.00005 0.00004 0.00008 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0.00015 0.00018 0.00001 0.00001 -0.00021 0.00012 -0.00009 -0.00009 -0.00030 0.00020 0.00003 0.00013 -0.00004 0.00035 0.00018 0.00081 0.00080 0.00094 0.00087 0.00085 0.00100 0.00083 0.00081 0.00096 0.00059 0.00065 0.00043 0.00057 0.00063 0.00041 0.00066 0.00072 0.00050 -0.00004 -0.00017 0.00002 -0.00009 -0.00021 -0.00002 0.00003 -0.00010 0.00009 2.36870 2.37046 2.78215 2.67681 2.67504 2.78427 2.79240 1.94626 2.78943 2.79439 1.94724 2.79468 2.79629 1.94805 2.79053 1.93387 1.93628 2.92341 2.08864 2.08315 2.11145 2.08950 2.92453 2.89838 2.08503 2.08522 2.89745 2.08528 2.08518 2.91049 2.08837 2.11919 2.12152 2.08916 2.91127 2.09693 2.11048 2.09768 2.11032 2.91448 2.10925 2.09717 2.10678 2.09488 2.15344 2.15163 1.97806 2.01841 1.95048 1.94701 2.00900 1.94254 1.94225 2.00396 1.93514 1.93572 2.00290 1.99006 1.95455 1.95467 1.87210 1.89524 1.92220 1.90653 1.91247 1.90551 1.98726 1.88852 1.90414 1.90115 1.87553 1.84128 1.97768 1.97594 1.90120 1.89949 1.86646 1.84066 1.97680 1.97675 1.90166 1.90007 1.86618 2.17179 2.22963 1.88175 2.17024 2.22993 1.88300 1.92868 1.89678 1.97226 1.89664 1.90464 1.86238 1.92683 1.97386 1.89773 1.90661 1.89677 1.85952 1.93046 1.87863 1.98652 1.90726 1.89435 1.86436 1.93071 1.87853 1.98725 1.90788 1.89350 1.86372 1.93339 1.98936 1.88007 1.89057 1.90447 1.86339 1.92615 2.00319 1.88028 1.88510 1.90057 1.86568 1.53337 -2.63887 -0.57345 -1.59596 0.51499 2.58041 0.00794 -3.13774 3.13836 -0.00732 -0.01253 3.13570 3.14022 0.00526 2.90112 -1.24953 0.83432 -1.12921 1.00332 3.08717 -3.02450 -0.94484 1.11884 1.00414 3.08380 -1.13570 -3.03867 1.10235 -0.95936 1.01397 -1.12820 3.09327 3.06877 0.98626 -1.07640 -0.98373 -3.06623 1.15430 -3.06680 -0.98346 1.07876 1.00561 3.08895 -1.13201 3.07068 -1.07514 0.98898 -1.00203 1.13534 -3.08372 -2.84863 1.29989 -0.77569 1.14702 -0.98764 -3.06323 3.09033 0.90855 -1.13397 1.00863 -1.17315 3.06752 -1.09259 3.00881 0.96629 -0.00311 2.07496 -2.07921 -2.08151 -0.00344 2.12557 2.07223 -2.13288 -0.00387 -3.13967 0.00619 -1.01113 2.13472 1.01798 -2.11935 -3.13565 -0.00098 1.02016 -2.12836 -1.00919 2.12548 -3.07842 -0.89742 1.12488 1.12501 -2.97717 -0.95487 -0.89955 1.28145 -2.97943 -3.13211 1.08553 -0.94066 -1.06698 -3.13252 1.12448 0.96011 -1.10543 -3.13162 -3.13103 -0.92838 1.09163 0.95827 -3.12228 -1.10226 -1.06409 1.13856 -3.12461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.009312 0.002647 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.159582e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 12 13 8 12 13 9 14 32 15 16 35 17 18 38 19 43 44 9 20 21 22 23 11 12 24 25 13 26 27 15 28 29 30 31 17 33 34 36 37 19 39 40 41 42 1.2535 1.2544 1.4723 1.4165 1.4155 1.4733 1.4776 1.0299 1.4761 1.4787 1.0304 1.4788 1.4798 1.0309 1.4767 1.0234 1.0247 1.547 1.1053 1.1024 1.1173 1.1057 1.5477 1.5338 1.1033 1.1034 1.5333 1.1035 1.1034 1.5402 1.1051 1.1214 1.1227 1.1055 1.5406 1.1096 1.1168 1.1101 1.1167 1.5422 1.1162 1.1098 1.1149 1.1086 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 8 8 12 9 9 14 15 15 16 17 17 18 19 19 43 3 3 3 9 9 20 4 4 4 8 8 22 11 11 11 12 12 24 10 10 10 13 13 26 1 1 3 2 2 3 4 4 4 15 15 28 5 5 5 14 14 30 5 5 5 17 17 33 6 6 6 16 16 36 6 6 6 19 19 39 7 7 7 18 18 41 3 3 3 4 4 4 5 5 5 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 13 13 14 32 32 16 35 35 18 38 38 43 44 44 9 20 21 20 21 21 8 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 3 10 10 3 11 11 15 28 29 28 29 29 14 30 31 30 31 31 17 33 34 33 34 34 16 36 37 36 37 37 19 39 40 39 40 40 18 41 42 41 42 42 123.3803 123.278 113.3383 115.6706 111.7578 111.5586 115.1099 111.3019 111.2829 114.8216 110.883 110.9031 114.7488 114.013 111.9721 111.9941 107.2645 108.5913 110.1321 109.2375 109.5733 109.1733 113.8659 108.2069 109.0954 108.9306 107.4593 105.4944 113.3096 113.2092 108.929 108.8342 106.9505 105.4593 113.2601 113.2547 108.9581 108.863 106.9356 124.4364 127.7453 107.8178 124.3479 127.7623 107.8886 110.4956 108.688 113.0068 108.6635 109.1274 106.7077 110.4037 113.094 108.7395 109.2366 108.6694 106.541 110.6065 107.6377 113.8274 109.2801 108.5304 106.8183 110.6222 107.6374 113.8694 109.3064 108.487 106.7771 110.7701 113.9794 107.7178 108.3275 109.1211 106.7663 110.3599 114.7838 107.7371 108.0018 108.8912 106.8906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 12 12 12 13 13 13 8 8 13 13 8 8 12 12 14 14 14 32 32 32 9 9 9 32 32 32 16 16 16 35 35 35 15 15 15 35 35 35 18 18 18 38 38 38 17 17 17 38 38 38 43 43 43 44 44 44 3 3 3 20 20 20 21 21 21 12 12 12 24 24 24 25 25 25 11 11 24 24 25 25 10 10 26 26 27 27 4 4 4 28 28 28 29 29 29 5 5 5 33 33 33 34 34 34 6 6 6 39 39 39 40 40 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 8 8 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 9 20 21 9 20 21 1 10 1 10 2 11 2 11 8 22 23 8 22 23 15 28 29 15 28 29 14 30 31 14 30 31 17 33 34 17 33 34 16 36 37 16 36 37 19 39 40 19 39 40 18 41 42 18 41 42 4 22 23 4 22 23 4 22 23 13 26 27 13 26 27 13 26 27 1 3 1 3 1 3 2 3 2 3 2 3 5 30 31 5 30 31 5 30 31 6 36 37 6 36 37 6 36 37 7 41 42 7 41 42 7 41 87.8599 -151.1933 -32.8553 -91.4204 29.5264 147.8644 0.4682 -179.7779 179.8128 -0.4332 -0.7142 179.6567 179.9404 0.3113 166.0981 -71.7222 47.6771 -64.7931 57.3865 176.7859 -173.2524 -54.1032 64.1481 57.5416 176.6908 -65.0578 -174.0686 63.1959 -54.9352 58.1257 -64.6098 177.2591 175.786 56.4649 -61.7194 -56.3987 -175.7199 66.0958 -175.6567 -56.2948 61.8631 57.6733 177.0352 -64.8069 175.937 -61.599 56.6656 -57.4033 65.0607 -176.6747 -163.3731 74.3218 -44.6039 65.6011 -56.704 -175.6298 177.0968 52.0898 -64.9357 57.8237 -67.1833 175.7912 -62.5635 172.4295 55.404 -0.1844 118.8784 -119.1282 -119.262 -0.1991 121.7942 118.7216 -122.2155 -0.2222 -179.8902 0.3665 -57.9409 122.3158 58.3307 -121.4127 -179.6706 -0.058 58.4434 -121.944 -57.8422 121.7704 -176.4269 -51.4641 64.3971 64.409 -170.6281 -54.7669 -51.5879 73.375 -170.7638 -179.4908 62.1591 -53.9204 -61.166 -179.5161 64.4044 54.9723 -63.3778 -179.4573 -179.3922 -53.183 62.5447 54.9096 -178.8811 -63.1535 -60.9693 65.24 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.16069999999985 AuxInfo=1/0/N:10,11,19,18,17,16,15,14,9,8,12,13,7,6,5,4,3,1,2/E:(1,2)(11,12)(18,19)/CRV:11.3,12.3,18.1,19.1/rA:44O1O1NNNNNCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;;s10;s1s3s10;s2s3s11;s4;s5s14;s5;s6s16;s6;s7s18;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s4;s16;s16;s5;s17;s17;s6;s18;s18;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.620753 0.000000 2.337682 2.338674 0.000000 4.642855 4.695324 3.729332 0.000000 7.884989 7.975908 7.297627 3.734849 0.000000 11.483946 11.520828 10.966811 7.298065 3.716692 0.000000 15.016026 15.078816 14.582658 10.969933 7.285609 3.723244 0.000000 2.926529 2.942790 1.450508 2.445355 6.150837 9.743280 13.410920 0.000000 3.539382 3.633403 2.453140 1.457122 4.845415 8.525993 12.130243 1.521686 0.000000 2.409323 3.581263 2.330026 5.870704 9.218674 12.927967 16.450597 3.729404 4.486208 0.000000 3.580878 2.408381 2.329435 5.882690 9.242062 12.936484 16.467017 3.732627 4.508939 1.519559 0.000000 1.223381 3.485405 1.376857 4.568214 7.988675 11.666555 15.233358 2.482772 3.276504 1.501255 2.398702 0.000000 3.484821 1.223303 1.376543 4.593360 8.032144 11.683241 15.262872 2.490847 3.325976 2.399737 1.501499 2.304700 0.000000 5.586427 5.687028 4.852624 1.456377 2.445406 6.137503 9.730497 3.748166 2.400050 6.808649 6.833804 5.580037 5.629055 0.000000 6.855857 6.893476 6.159746 2.457933 1.457200 4.841738 8.527292 4.902517 3.756729 8.218952 8.227293 6.926581 6.943689 1.521666 0.000000 9.119974 9.172574 8.542347 4.857558 1.456378 2.442559 6.143347 7.302600 6.112890 10.544730 10.557566 9.265496 9.289897 3.748301 2.400272 0.000000 10.252637 10.328863 9.741444 6.154670 2.444801 1.437510 4.841452 8.585919 7.288851 11.632562 11.652334 10.411066 10.447173 4.889119 3.748333 1.521562 0.000000 12.603563 12.676021 12.141354 8.543129 4.844933 1.463547 2.442505 10.980018 9.688655 14.013565 14.032607 12.796972 12.831225 7.289114 6.112881 3.756608 2.400176 0.000000 13.893308 13.918023 13.413649 9.748252 6.141449 2.450559 1.437537 12.193340 10.969816 15.354564 15.359595 14.101345 14.112070 8.576416 7.291362 4.891728 3.741120 1.521509 0.000000 3.903504 2.635789 2.076407 2.692978 6.339630 9.809742 13.500292 1.096474 2.161770 4.365426 4.040522 3.317259 2.619383 4.053220 5.020920 7.387063 8.726027 11.093347 12.242679 0.000000 2.652489 3.892802 2.077661 2.709580 6.352429 9.843798 13.526445 1.096624 2.159859 4.040062 4.357446 2.627607 3.308364 4.058926 5.052007 7.412566 8.746568 11.115730 12.282149 1.776954 0.000000 4.163667 3.187674 2.683676 2.106540 4.983035 8.653154 12.181122 2.151959 1.097304 4.571255 4.303113 3.644970 3.114213 2.654311 4.057831 6.304456 7.373828 9.749690 11.067064 2.510464 3.063484 0.000000 3.051114 4.294163 2.702569 2.104232 4.981279 8.670240 12.191534 2.150008 1.097107 4.293664 4.628021 3.059955 3.729406 2.647081 4.072104 6.311638 7.379971 9.756939 11.089593 3.063623 2.488097 1.766897 0.000000 2.748668 4.275057 3.068910 6.271111 9.354093 13.056317 16.480345 4.395118 4.847688 1.093950 2.172130 2.135565 3.148374 7.020614 8.488354 10.731921 11.714345 14.060987 15.449535 5.141845 4.732764 4.851873 4.455848 0.000000 2.756192 4.276256 3.061172 6.652038 10.101344 13.790965 17.347060 4.389093 5.339002 1.093905 2.172304 2.135336 3.145881 7.683158 9.041405 11.389401 12.524266 14.909789 16.225486 4.957511 4.504929 5.532438 5.158395 1.785018 0.000000 4.271302 2.748156 3.065940 6.284980 9.385656 13.065597 16.501707 4.396678 4.876482 2.171882 1.093990 3.144517 2.135323 7.054298 8.497225 10.747618 11.740669 14.086296 15.453559 4.717094 5.141996 4.458776 4.936764 2.317016 2.926255 0.000000 4.279571 2.753784 3.063062 6.670797 10.136002 13.805372 17.372802 4.396250 5.370411 2.172276 1.093880 3.147838 2.135774 7.719320 9.055425 11.409858 12.554315 14.939084 16.234926 4.521238 4.938715 5.195906 5.583842 2.924154 2.317941 1.784932 0.000000 5.304144 6.158768 5.005084 2.096366 2.672141 6.303720 9.778403 4.056314 2.655516 6.710479 6.944067 5.476500 5.904468 1.097522 2.149574 4.028375 4.994060 7.350883 8.697997 4.608393 4.244571 3.022550 2.427490 6.786231 7.582670 7.132131 7.898831 0.000000 5.990999 5.420332 4.971613 2.101487 2.687700 6.304126 9.783553 4.046926 2.629448 6.858183 6.697793 5.797035 5.508378 1.097793 2.150006 4.043634 5.000717 7.358163 8.692463 4.259560 4.605031 2.406475 2.966947 7.011665 7.814005 6.767507 7.600680 1.771135 0.000000 7.331891 6.750051 6.331787 2.709233 2.104347 4.975679 8.663507 5.026449 4.050925 8.518404 8.356914 7.265991 6.977575 2.153677 1.097467 2.651627 4.051395 6.308831 7.374513 4.902810 5.257248 4.235882 4.613492 8.885772 9.327470 8.645397 9.104577 3.058144 2.489260 0.000000 6.768178 7.343300 6.343449 2.690061 2.100151 4.992411 8.676111 5.017372 4.055577 8.387169 8.543043 6.998958 7.280920 2.149405 1.097304 2.644385 4.061937 6.319073 7.398363 5.191059 4.925586 4.605105 4.276689 8.698464 9.120371 8.923485 9.341113 2.492664 3.055512 1.772619 0.000000 5.259173 4.504852 3.978868 1.019714 3.994529 7.366661 11.060351 2.640819 2.041261 6.254968 6.056770 5.025081 4.643613 2.041315 2.640444 4.956677 6.318956 8.665168 9.794260 2.451584 3.009878 2.412373 2.951054 6.768060 7.005896 6.484211 6.737920 2.945694 2.422382 2.456579 2.957507 0.000000 9.071435 9.540573 8.698256 5.002074 2.099614 2.699621 6.317555 7.404668 6.321308 10.695378 10.826806 9.339175 9.568031 4.059974 2.658463 1.097398 2.152235 4.051300 5.021236 7.531741 7.351525 6.689214 6.460910 10.914620 11.472222 11.107019 11.661265 4.229729 4.603597 3.021438 2.427348 5.160240 0.000000 9.488365 9.078274 8.676002 4.993256 2.103043 2.677813 6.319076 7.392366 6.306053 10.790277 10.671591 9.529874 9.326999 4.052470 2.636441 1.097599 2.151342 4.055566 4.998726 7.313156 7.556088 6.432907 6.681578 11.060748 11.626909 10.880256 11.461111 4.583556 4.246503 2.410885 2.976228 4.864925 1.772780 0.000000 8.143678 7.794317 7.361346 3.995698 1.019692 3.957394 7.345953 6.314181 4.940506 9.241643 9.139565 8.119379 7.945128 2.640213 2.040887 2.041813 2.626422 4.931513 6.286041 6.456708 6.679722 4.850337 5.129131 9.335270 10.183985 9.177120 10.044363 2.962259 2.444560 2.409545 2.947902 4.177383 2.948344 2.420907 0.000000 10.444644 10.149404 9.766071 6.307188 2.669028 2.082462 4.996863 8.686429 7.334262 11.625850 11.537012 10.493900 10.347025 4.981307 4.020151 2.148374 1.097665 2.658575 4.049163 8.790049 8.979815 7.254708 7.467925 11.673774 12.568920 11.534956 12.445271 5.155558 4.848581 4.216103 4.584519 6.421448 3.056285 2.497512 2.409933 0.000000 10.086260 10.580142 9.802688 6.327150 2.680918 2.090024 4.977780 8.711094 7.364247 11.557991 11.699828 10.339802 10.581765 5.003851 4.044058 2.146920 1.097923 2.636251 4.055777 8.984093 8.821177 7.501088 7.291153 11.557884 12.445215 11.769897 12.647626 4.864803 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8.337506 2.690981 2.084629 2.086720 2.684123 5.077151 6.429112 6.642020 6.677725 5.255354 5.221381 9.734433 10.491433 9.706115 10.470211 3.079513 2.426121 2.526970 2.981641 4.218492 2.976000 2.545298 0.000000 10.522473 10.683654 10.089421 6.453584 2.748491 2.100924 5.053900 8.897970 7.587907 12.033139 12.078157 10.768599 10.847883 5.110542 4.153795 2.176360 1.110057 2.698503 4.098569 9.068138 9.004351 7.763835 7.604716 12.126616 12.911211 12.192896 12.978492 5.298897 4.925784 4.471220 4.675418 6.594379 3.091966 2.518689 2.513866 0.000000 9.841069 10.786775 9.808497 6.308404 2.672778 2.184161 5.243600 8.646806 7.371172 11.608268 11.880780 10.280626 10.748433 4.937783 4.052662 2.170648 1.116750 2.839965 4.275246 8.996996 8.578807 7.734234 7.165366 11.646398 12.419638 12.065064 12.817699 4.779511 5.029259 4.731859 4.239218 6.690185 2.524469 3.089821 2.936805 1.787459 0.000000 11.256270 12.119366 11.182821 7.521519 4.056918 1.030875 4.062041 9.855887 8.817142 13.169675 13.419203 11.739200 12.165220 6.408108 5.078381 2.688540 2.082408 2.083503 2.691501 10.036158 9.637489 9.322862 8.774740 13.365721 13.885632 13.745101 14.256286 6.456640 6.717427 5.405958 4.947917 7.701236 2.507829 2.962951 4.555061 2.974168 2.532750 0.000000 12.517984 13.456815 12.532627 8.973839 5.245345 2.185884 2.673249 11.340735 10.090761 14.336444 14.612870 13.000385 13.465085 7.632352 6.604864 4.274584 2.839604 1.116167 2.169549 11.638921 11.235406 10.434059 9.898619 14.356665 15.136689 14.782625 15.545973 7.512870 7.670051 7.091126 6.711689 9.265715 4.482851 4.740511 5.384330 3.133655 2.735069 2.536685 0.000000 12.804185 13.103399 12.486493 8.824087 5.067063 2.102598 2.731528 11.271310 9.990484 14.413551 14.500297 13.125211 13.272960 7.499606 6.437018 4.097680 2.702776 1.109782 2.175186 11.431906 11.307717 10.193647 9.965906 14.482828 15.273555 14.614106 15.403091 7.613865 7.355593 6.691762 6.776381 8.945084 4.663568 4.221802 4.944486 2.431649 3.141449 2.975448 1.786644 0.000000 13.963494 14.253087 13.634667 9.872820 6.305839 2.663825 2.191751 12.288669 11.208421 15.713998 15.798464 14.330268 14.473375 8.749028 7.401504 4.947739 4.047098 2.164328 1.114902 12.324387 12.192427 11.554221 11.294080 15.921955 16.486815 16.048776 16.614713 8.973913 8.821718 7.444703 7.497203 9.863005 5.158895 4.708172 6.446314 4.215829 4.725351 2.935203 3.082385 2.521199 0.000000 13.721385 14.598114 13.697100 10.027705 6.467704 2.749810 2.099255 12.373899 11.317004 15.661780 15.920259 14.235587 14.669140 8.881444 7.569164 5.116495 4.154199 2.171311 1.108581 12.539205 12.148422 11.784005 11.252591 15.823918 16.379648 16.218961 16.766695 8.905477 9.100873 7.828237 7.462912 10.176411 5.021777 5.201580 6.803533 4.664813 4.476305 2.518598 2.508227 3.086703 1.786103 0.000000 15.803763 16.494478 15.714899 12.021578 8.316663 4.578676 1.023402 14.426777 13.271893 17.653623 17.859617 16.275706 16.617834 10.786548 9.551905 7.060973 5.856458 3.389896 2.119708 14.583611 14.286556 13.624508 13.202101 17.753346 18.428100 18.069249 18.737685 10.819983 10.836997 9.777852 9.594797 12.144915 7.177790 7.084090 8.440969 6.013297 6.134438 4.702612 3.551291 3.730753 2.647349 2.368867 0.000000 15.304784 15.685757 15.060039 11.373195 7.616936 4.139271 1.024677 13.819065 12.571687 16.989179 17.101807 15.678260 15.866770 10.075123 8.942781 6.507152 5.177467 2.784695 2.112334 13.960816 13.802029 12.799403 12.533071 17.052438 17.830183 17.224096 17.999454 10.162552 9.963955 9.144962 9.174132 11.469171 6.877043 6.512895 7.547993 5.038971 5.509779 4.626371 3.072846 2.610800 2.536688 2.990123 1.697656 0.000000 1.5040957 0.0602149 0.0589668 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= 220 220 221 221 221 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 67635 LenC2= 9436 LenP2D= 29454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.91D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -894.802257835848 -894.945863167772 -0.143605331923 -895.085048959996 -0.139185792224 -894.267969961346 0.817078998651 -895.211987815664 -0.944017854318 -895.276314800899 -0.064326985235 -895.277704990939 -0.001390190040 -895.277749558790 -0.000044567851 -895.277754588713 -0.000005029923 -895.277846457508 -0.000091868795 -895.277846437241 0.000000020267 -895.277846654647 -0.000000217406 -895.277846728760 -0.000000074113 -895.277846737421 -0.000000008661 -895.277846737615 -0.000000000193 -895.277846737729 -0.000000000114 -895.277846737715 0.000000000013 -895.277846738 17 8.925564477776e+02 -4.786011323667e+03 1.649389401015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61061750e-01 9.42388249e-01 -2.74616693e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 7 7 7 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 1 1 1 1 0.023735803 -0.040955089 0.014689624 0.023534222 0.042974565 0.013793782 0.023995608 0.001860760 0.017341335 -0.002879103 -0.009592428 0.006434805 -0.002274298 -0.012310326 -0.002804900 0.012988272 0.015074944 0.007950492 0.022908457 -0.005146804 -0.016646974 0.002797874 -0.001940197 0.007754639 -0.002305474 -0.001150438 0.000872283 -0.012053189 0.002859522 -0.007410173 -0.012115839 -0.003228553 -0.007100814 -0.026331904 0.003899649 -0.015928454 -0.025963519 -0.006731101 -0.016250406 0.006125584 -0.004970385 0.003499819 -0.006746907 -0.005748110 -0.004919743 0.006187401 0.001570985 -0.005535823 -0.013643575 -0.002483100 -0.001047838 0.003985525 -0.000790727 0.009062450 -0.010726331 0.004115341 0.010564946 -0.000845640 0.005833080 0.002626674 0.001321147 -0.004339536 0.001917227 -0.005007210 0.009250091 -0.010782289 0.001652885 -0.005711036 -0.001260066 -0.001421632 -0.006979278 -0.002889010 -0.003344227 -0.006861424 0.000398722 -0.001537356 0.006787434 -0.003177375 -0.003502068 0.006838079 0.000106319 0.000441983 -0.004265015 -0.001726222 0.002987342 0.009158258 -0.013465058 -0.003180554 0.011910407 0.011754975 0.000195812 -0.003910371 0.002766440 0.000470831 0.007283445 0.008357133 -0.001468167 -0.005546071 0.004347016 0.006261292 0.009149563 0.009749859 -0.000094458 0.005180359 -0.009322073 0.000647090 0.005818229 -0.004883848 -0.006733494 -0.009616422 -0.009931760 0.001139978 -0.004612691 0.008921736 0.005393628 -0.009357114 -0.009722419 -0.002271530 0.005444284 -0.004558554 -0.010867936 0.009351190 0.010060580 -0.001374706 -0.005996522 0.005143218 0.011068210 -0.005447652 0.003095699 -0.001149827 0.003330204 -0.011845974 0.042974565 0.010215704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -895.304048446438 -895.304067360849 -0.000018914411 -895.304067003639 0.000000357210 -895.304067482270 -0.000000478631 -895.304067537438 -0.000000055168 -895.304067543683 -0.000000006245 -895.304067543824 -0.000000000141 -895.304067543839 -0.000000000015 -895.304067543857 -0.000000000018 -895.304067544 9 8.909712204763e+02 -4.734428279576e+03 1.624866782358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.764164 -18.763481 -14.062761 -13.983841 -13.976460 -13.973116 -13.967658 -10.025117 -10.024601 -9.941023 -9.932111 -9.931779 -9.926745 -9.917796 -9.915316 -9.913863 -9.912630 -9.911691 -9.908000 -0.985781 -0.966578 -0.884645 -0.830904 -0.820699 -0.808019 -0.787018 -0.755789 -0.691214 -0.668875 -0.640929 -0.638209 -0.602625 -0.573465 -0.569441 -0.544322 -0.538164 -0.532954 -0.496220 -0.464186 -0.448023 -0.440546 -0.433289 -0.430063 -0.427204 -0.420922 -0.414081 -0.404596 -0.397968 -0.386425 -0.384766 -0.380069 -0.379264 -0.370294 -0.364637 -0.362447 -0.361041 -0.353118 -0.341380 -0.336263 -0.332122 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AuxInfo=1/0/N:10,11,19,18,17,16,15,14,9,8,12,13,7,6,5,4,3,1,2/E:(1,2)(11,12)(18,19)/CRV:11.3,12.3,18.1,19.1/rA:44O1O1NNNNNCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;;s10;s1s3s10;s2s3s11;s4;s5s14;s5;s6s16;s6;s7s18;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s4;s16;s16;s5;s17;s17;s6;s18;s18;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000104145 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C12H25N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.16069999999985 0 1 AuxInfo=1/0/N:10,11,19,18,17,16,15,14,9,8,12,13,7,6,5,4,3,1,2/E:(1,2)(11,12)(18,19)/CRV:11.3,12.3,18.1,19.1/rA:44O1O1NNNNNCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;;s10;s1s3s10;s2s3s11;s4;s5s14;s5;s6s16;s6;s7s18;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s4;s16;s16;s5;s17;s17;s6;s18;s18;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23053.inp" -scrdir="/scratch/" chk=000104145-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000104145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 14 14 14 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000255 0.000069 0.069473 0.025627 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.273445e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1323.2862311379 240 556 240 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.16069999999985 AuxInfo=1/0/N:10,11,19,18,17,16,15,14,9,8,12,13,7,6,5,4,3,1,2/E:(1,2)(11,12)(18,19)/CRV:11.3,12.3,18.1,19.1/rA:44O1O1NNNNNCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;;s10;s1s3s10;s2s3s11;s4;s5s14;s5;s6s16;s6;s7s18;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s4;s16;s16;s5;s17;s17;s6;s18;s18;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.686858 0.000000 2.363401 2.362397 0.000000 4.703048 4.670608 3.776580 0.000000 7.874389 8.239632 7.448004 3.777291 0.000000 11.377641 11.946448 11.156707 7.445404 3.785297 0.000000 14.997938 15.620827 14.869406 11.184948 7.443876 3.784436 0.000000 2.941846 2.937630 1.472251 2.461919 6.209948 9.855472 13.604855 0.000000 3.589092 3.644093 2.503360 1.473301 4.972122 8.720053 12.407642 1.547030 0.000000 2.505510 3.678748 2.385061 5.988409 9.452549 13.156707 16.792944 3.808079 4.595334 0.000000 3.678637 2.506061 2.384993 5.979301 9.553386 13.320878 16.977867 3.807314 4.608483 1.547700 0.000000 1.253476 3.558676 1.416470 4.669477 8.125459 11.775243 15.439119 2.543355 3.368128 1.533802 2.452806 0.000000 3.558131 1.254400 1.415527 4.652929 8.305916 12.056073 15.747510 2.541306 3.397307 2.451854 1.533325 2.366165 0.000000 5.614007 5.872653 4.987393 1.477635 2.477114 6.244802 9.914431 3.815640 2.498032 7.010534 7.078786 5.717488 5.846739 0.000000 6.797307 7.043160 6.233352 2.479764 1.476072 4.973389 8.728037 4.905802 3.833958 8.361531 8.427505 6.994776 7.116399 1.540174 0.000000 9.069316 9.488607 8.705375 4.970873 1.478681 2.482986 6.250086 7.387978 6.280020 10.767010 10.884548 9.387450 9.594237 3.833253 2.493536 0.000000 10.163926 10.703458 9.909848 6.246397 2.482642 1.478814 4.968767 8.668913 7.440061 11.857128 12.011358 10.518087 10.784517 4.946295 3.836455 1.540613 0.000000 12.563353 13.174614 12.396311 8.725778 4.972947 1.479779 2.478648 11.145247 9.931595 14.321246 14.499934 12.974171 13.276366 7.438926 6.285284 3.837762 2.492774 0.000000 13.810403 14.404001 13.643466 9.929100 6.256545 2.487344 1.476652 12.337736 11.205683 15.628948 15.803567 14.244782 14.538321 8.725398 7.453389 4.959887 3.840745 1.542247 0.000000 3.920317 2.587638 2.086862 2.699962 6.433714 10.009841 13.774476 1.105263 2.189048 4.427416 4.092106 3.369754 2.642273 4.152105 5.058043 7.529057 8.883697 11.340268 12.472463 0.000000 2.645051 3.901567 2.101794 2.723380 6.261316 9.751344 13.507965 1.102352 2.175377 4.121930 4.440096 2.681448 3.368714 4.023777 4.925964 7.326612 8.641421 11.073888 12.210581 1.803645 0.000000 4.173560 3.192611 2.697792 2.179704 5.328278 9.109755 12.722204 2.184647 1.117330 4.612462 4.344238 3.680925 3.145521 2.923325 4.335758 6.705710 7.773235 10.253727 11.573985 2.568975 3.091256 0.000000 3.116705 4.375070 2.790187 2.100278 5.020801 8.715284 12.334663 2.173880 1.105701 4.460156 4.794919 3.185591 3.860236 2.653168 4.059444 6.361607 7.399236 9.861792 11.182153 3.092277 2.467621 1.792296 0.000000 2.836192 4.406563 3.133505 6.408027 9.637816 13.323975 16.873487 4.481004 4.968571 1.103336 2.228036 2.160521 3.225087 7.248948 8.672258 10.998625 11.980201 14.413779 15.771817 5.217310 4.810014 4.901527 4.638722 0.000000 2.836841 4.399539 3.126613 6.772059 10.280651 13.933618 17.592250 4.476338 5.452614 1.103441 2.226883 2.159373 3.220426 7.858744 9.139870 11.544539 12.674665 15.128583 16.401434 5.034351 4.594920 5.587019 5.313658 1.773366 0.000000 4.401797 2.839873 3.131225 6.391613 9.788673 13.573297 17.156985 4.477515 4.984411 2.227529 1.103467 3.222919 2.160576 7.348595 8.768318 11.174760 12.214671 14.687049 16.038223 4.767776 5.232025 4.498549 5.131306 2.420058 3.000116 0.000000 4.404180 2.835083 3.129075 6.761894 10.427279 14.177364 17.869355 4.478169 5.472015 2.227422 1.103415 3.224602 2.159308 7.955765 9.236380 11.717708 12.901510 15.394148 16.662923 4.572878 5.039834 5.241971 5.752808 2.998836 2.418208 1.773280 0.000000 5.233234 6.302811 5.062960 2.109769 2.749432 6.364100 9.949871 4.038150 2.707355 6.844348 7.134200 5.528020 6.064730 1.105114 2.163971 4.096510 5.032858 7.480037 8.815133 4.625137 4.097465 3.247239 2.389150 6.960534 7.671804 7.398372 8.075602 0.000000 6.172838 5.868021 5.317432 2.176314 2.661273 6.384402 9.915491 4.310789 2.856081 7.257460 7.171568 6.117768 5.963623 1.121442 2.182129 4.096944 5.006438 7.459324 8.811694 4.578317 4.749677 2.843765 3.068466 7.415675 8.196602 7.280310 8.079269 1.786474 0.000000 7.265424 6.874613 6.385411 2.665278 2.176975 5.252073 8.978171 5.003407 4.100216 8.647030 8.540207 7.321742 7.128759 2.184479 1.122684 2.843189 4.270880 6.607599 7.661210 4.906126 5.110821 4.502158 4.590351 9.060969 9.415178 8.897978 9.264131 3.087753 2.605894 0.000000 6.592996 7.384721 6.309872 2.752244 2.109386 5.069930 8.838931 4.938744 4.091374 8.402470 8.616646 6.949625 7.340719 2.164359 1.105535 2.706201 4.107869 6.444951 7.510173 5.152075 4.711343 4.820467 4.210660 8.754943 9.081038 9.071593 9.391908 2.445431 3.086216 1.785877 0.000000 5.373145 4.484090 4.072824 1.029897 4.043426 7.582367 11.320303 2.728382 2.087155 6.405444 6.175025 5.173657 4.726932 2.088654 2.693177 5.110675 6.459594 8.898272 10.033404 2.531547 3.120272 2.495663 2.977709 6.928969 7.172682 6.590761 6.852350 2.983338 2.532441 2.429671 3.078107 0.000000 8.863219 9.702796 8.711577 5.072225 2.100508 2.740228 6.461285 7.364416 6.394519 10.745417 10.981503 9.301175 9.715019 4.085011 2.702386 1.109646 2.175715 4.150500 5.108401 7.552351 7.137924 6.984940 6.408841 11.008857 11.444298 11.364149 11.791636 4.206168 4.607902 3.152647 2.441139 5.291087 0.000000 9.603620 9.576190 9.015292 5.240405 2.183599 2.682062 6.316552 7.647138 6.630979 11.191069 11.182392 9.826519 9.812973 4.279381 2.840886 1.116829 2.171275 4.061029 4.971244 7.627035 7.634879 7.004353 6.884157 11.503042 11.964683 11.486570 11.954400 4.775732 4.480257 2.736572 3.131212 5.158852 1.787671 0.000000 8.233676 8.182960 7.617998 4.041483 1.030433 4.061389 7.513260 6.460880 5.116238 9.594581 9.578484 8.363255 8.337506 2.690981 2.084630 2.086720 2.684123 5.077151 6.429112 6.642020 6.677725 5.255353 5.221381 9.734433 10.491432 9.706115 10.470211 3.079512 2.426121 2.526969 2.981641 4.218492 2.976001 2.545298 0.000000 10.522472 10.683653 10.089420 6.453584 2.748491 2.100925 5.053901 8.897970 7.587906 12.033138 12.078157 10.768598 10.847883 5.110541 4.153794 2.176360 1.110057 2.698503 4.098569 9.068138 9.004351 7.763835 7.604716 12.126616 12.911211 12.192895 12.978492 5.298896 4.925784 4.471219 4.675417 6.594379 3.091966 2.518688 2.513865 0.000000 9.841069 10.786776 9.808497 6.308405 2.672779 2.184162 5.243600 8.646806 7.371173 11.608268 11.880781 10.280626 10.748433 4.937783 4.052663 2.170648 1.116750 2.839965 4.275246 8.996997 8.578807 7.734234 7.165366 11.646399 12.419638 12.065064 12.817699 4.779511 5.029260 4.731860 4.239218 6.690185 2.524469 3.089822 2.936806 1.787459 0.000000 11.256270 12.119365 11.182821 7.521519 4.056917 1.030874 4.062041 9.855887 8.817141 13.169675 13.419203 11.739200 12.165220 6.408108 5.078380 2.688540 2.082407 2.083503 2.691502 10.036158 9.637489 9.322862 8.774740 13.365721 13.885631 13.745100 14.256285 6.456639 6.717426 5.405958 4.947917 7.701236 2.507829 2.962950 4.555061 2.974168 2.532749 0.000000 12.517984 13.456815 12.532627 8.973839 5.245345 2.185884 2.673250 11.340735 10.090761 14.336443 14.612870 13.000385 13.465084 7.632351 6.604864 4.274584 2.839604 1.116167 2.169549 11.638921 11.235406 10.434059 9.898618 14.356664 15.136688 14.782624 15.545973 7.512869 7.670050 7.091126 6.711689 9.265715 4.482851 4.740511 5.384330 3.133655 2.735068 2.536685 0.000000 12.804184 13.103398 12.486493 8.824086 5.067062 2.102598 2.731529 11.271310 9.990483 14.413550 14.500297 13.125210 13.272960 7.499605 6.437017 4.097680 2.702775 1.109782 2.175187 11.431906 11.307717 10.193647 9.965905 14.482828 15.273554 14.614105 15.403091 7.613864 7.355593 6.691762 6.776381 8.945083 4.663568 4.221802 4.944486 2.431649 3.141448 2.975447 1.786644 0.000000 13.963494 14.253087 13.634666 9.872820 6.305838 2.663824 2.191751 12.288669 11.208420 15.713997 15.798464 14.330267 14.473374 8.749027 7.401503 4.947739 4.047098 2.164328 1.114903 12.324386 12.192426 11.554221 11.294079 15.921954 16.486815 16.048775 16.614712 8.973912 8.821718 7.444703 7.497202 9.863005 5.158894 4.708171 6.446314 4.215829 4.725350 2.935203 3.082385 2.521200 0.000000 13.721385 14.598115 13.697100 10.027706 6.467705 2.749810 2.099254 12.373900 11.317004 15.661780 15.920260 14.235587 14.669141 8.881445 7.569165 5.116495 4.154199 2.171311 1.108581 12.539206 12.148423 11.784005 11.252591 15.823919 16.379648 16.218962 16.766695 8.905477 9.100874 7.828237 7.462911 10.176412 5.021777 5.201580 6.803533 4.664813 4.476305 2.518598 2.508227 3.086703 1.786102 0.000000 15.803762 16.494478 15.714899 12.021577 8.316663 4.578676 1.023401 14.426777 13.271892 17.653622 17.859617 16.275706 16.617833 10.786547 9.551905 7.060973 5.856457 3.389896 2.119707 14.583611 14.286556 13.624507 13.202101 17.753345 18.428100 18.069248 18.737684 10.819982 10.836997 9.777852 9.594797 12.144915 7.177790 7.084090 8.440968 6.013296 6.134437 4.702611 3.551291 3.730753 2.647349 2.368866 0.000000 15.304784 15.685757 15.060039 11.373195 7.616936 4.139271 1.024677 13.819065 12.571687 16.989179 17.101808 15.678260 15.866770 10.075123 8.942781 6.507153 5.177467 2.784695 2.112333 13.960817 13.802029 12.799403 12.533071 17.052438 17.830183 17.224096 17.999454 10.162552 9.963955 9.144962 9.174131 11.469172 6.877044 6.512895 7.547993 5.038971 5.509779 4.626371 3.072846 2.610800 2.536689 2.990123 1.697655 0.000000 C12H25N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.16069999999985 AuxInfo=1/0/N:10,11,19,18,17,16,15,14,9,8,12,13,7,6,5,4,3,1,2/E:(1,2)(11,12)(18,19)/CRV:11.3,12.3,18.1,19.1/rA:44O1O1NNNNNCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;;s10;s1s3s10;s2s3s11;s4;s5s14;s5;s6s16;s6;s7s18;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s4;s16;s16;s5;s17;s17;s6;s18;s18;s19;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5040958 0.0602149 0.0589668 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 67635 LenC2= 9436 LenP2D= 29454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.91D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 217 218 218 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -894.849607822884 -894.972815618740 -0.123207795856 -895.091269451867 -0.118453833127 -894.337468761242 0.753800690625 -895.253366348540 -0.915897587298 -895.302258832950 -0.048892484410 -895.304123368426 -0.001864535476 -895.304175528645 -0.000052160220 -895.304183019242 -0.000007490597 -895.303999978777 0.000183040465 -895.304000040796 -0.000000062019 -895.304000196096 -0.000000155300 -895.304000338294 -0.000000142198 -895.304000353842 -0.000000015548 -895.304000354103 -0.000000000261 -895.304000354367 -0.000000000264 -895.304000354350 0.000000000016 -895.304000354 17 8.909712742379e+02 -4.734428227394e+03 1.624866721664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391022. IVT= 194722 IEndB= 194722 NGot= 939524096 MDV= 521131715 LenX= 521131715 LenY= 521073674 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425209278. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 2.42D+02 1.02D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.15D+02 2.50D+00. 132 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 4.25D-01 7.54D-02. 132 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 2.25D-04 2.10D-03. 64 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.66D-08 1.53D-05. 3 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 4.84D-13 6.45D-08. 1 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.85D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 596 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.736 3.003 156.925 -7.465 -2.455 134.101 272.420 12.813 315.699 -12.975 -10.936 224.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2473.500S 2017-07-28T23:49:04.000+02:00 -18.76416 -18.76348 -14.06278 -13.98385 -13.97645 -13.97311 -13.96766 -10.02512 -10.02461 -9.94103 -9.93211 -9.93178 -9.92675 -9.91780 -9.91532 -9.91386 -9.91263 -9.91169 -9.90800 -0.98578 -0.96658 -0.88465 -0.83090 -0.82070 -0.80802 -0.78702 -0.75579 -0.69121 -0.66887 -0.64093 -0.63821 -0.60262 -0.57347 -0.56944 -0.54432 -0.53816 -0.53295 -0.49622 -0.46419 -0.44803 -0.44055 -0.43329 -0.43006 -0.42720 -0.42092 -0.41408 -0.40460 -0.39797 -0.38643 -0.38477 -0.38007 -0.37926 -0.37030 -0.36464 -0.36245 -0.36104 -0.35312 -0.34138 -0.33626 -0.33212 -0.31814 -0.31424 -0.30951 -0.30399 -0.29875 -0.29091 -0.28926 -0.24634 -0.23993 -0.21812 -0.17373 -0.17056 -0.16589 -0.15835 -0.07291 -0.02583 0.05050 0.05720 0.06868 0.07365 0.08143 0.08924 0.09032 0.09643 0.09881 0.10471 0.11247 0.11819 0.12085 0.12935 0.13203 0.13330 0.14014 0.14383 0.14932 0.15356 0.15585 0.16112 0.16470 0.16919 0.17808 0.17908 0.18844 0.18926 0.19395 0.20031 0.20042 0.20644 0.21026 0.21284 0.21399 0.21977 0.22771 0.23177 0.23513 0.23913 0.24132 0.24254 0.24806 0.25788 0.26123 0.27074 0.28520 0.29420 0.29599 0.30134 0.31114 0.31205 0.32422 0.32884 0.33266 0.33665 0.34502 0.35490 0.35912 0.36465 0.36629 0.37582 0.37906 0.38665 0.38975 0.39543 0.41484 0.42071 0.43762 0.45729 0.46551 0.47794 0.48199 0.48798 0.49717 0.50294 0.50536 0.51165 0.52463 0.52962 0.56296 0.58038 0.58427 0.60838 0.62405 0.62735 0.64875 0.66405 0.68301 0.71035 0.74942 0.76187 0.77686 0.78533 0.78948 0.79688 0.80843 0.81853 0.83030 0.85251 0.86843 0.88356 0.89294 0.89640 0.91908 0.92316 0.93241 0.93749 0.94777 0.96744 0.97548 0.97729 0.98915 0.99350 1.00620 1.01882 1.03184 1.03521 1.04257 1.04532 1.05183 1.06273 1.08685 1.09662 1.12316 1.13133 1.13415 1.14695 1.15189 1.16687 1.17170 1.19221 1.21208 1.22435 1.24439 1.26295 1.31031 1.37719 1.41626 1.42407 1.49851 1.56082 1.61295 1.65618 1.67034 22.33998 22.43734 22.49753 22.52079 22.55233 22.56103 22.57555 22.61090 22.62213 22.63770 22.64188 22.65468 31.46279 31.46569 31.50550 31.51384 31.51673 41.52630 41.53449 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N N N 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 H H H H -0.208673 -0.214393 -0.171027 -0.285561 -0.287990 -0.292801 -0.580143 -0.366708 -0.361258 -0.511475 -0.508914 0.178773 0.174434 -0.373093 -0.370144 -0.372665 -0.373584 -0.332773 -0.391611 0.233422 0.260086 0.209172 0.234853 0.262672 0.264619 0.262381 0.264484 0.235330 0.167819 0.165849 0.230578 0.245938 0.196577 0.203653 0.238255 0.192256 0.206682 0.237387 0.207428 0.193379 0.206304 0.193303 0.275977 0.261200 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 N N N N N C C C C C C C C C C C C -0.208673 -0.214393 -0.171027 -0.039623 -0.049735 -0.055414 -0.042965 0.126800 0.082766 0.015816 0.017951 0.178773 0.174434 0.030056 0.026283 0.027565 0.025355 0.068034 0.007996 0.00000 -1.98986807e-01 -5.34888872e-01 3.71934152e-01 2.30736034e+02 3.00278239e+00 1.56924817e+02 -7.46450595e+00 -2.45525291e+00 1.34100812e+02 -40.8981 -7.9890 -4.8566 -0.0013 -0.0008 0.0009 4.7946 10.6867 18.7763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -35.4295 -3.0018 18.7189 22.5548 35.7804 53.8377 55.9931 76.5756 89.0313 93.0986 101.9708 111.3440 122.1990 133.2543 140.7146 156.5612 168.2010 196.8770 219.8359 267.0216 277.9001 292.3546 353.0608 375.8217 431.0404 448.3332 493.5364 529.9488 541.0003 544.5568 578.8441 597.4951 609.4010 654.7587 679.0345 684.5772 690.1635 729.3701 783.6181 800.1171 811.3050 824.8987 825.2512 948.0058 953.5004 985.7899 1008.5558 1011.5616 1020.9301 1023.4951 1043.1788 1047.2955 1057.8203 1067.0897 1076.8651 1088.7561 1102.8793 1113.9589 1126.5084 1142.3021 1143.2549 1145.4877 1154.0803 1162.4806 1198.0707 1208.6587 1222.6185 1233.4953 1243.7884 1252.5260 1260.3986 1269.3628 1276.7228 1279.7089 1287.2044 1291.3042 1303.0381 1318.3067 1329.7694 1342.5066 1353.2887 1368.8113 1381.6657 1394.2317 1404.7395 1440.0035 1444.1446 1445.1295 1456.2164 1457.6494 1459.0967 1476.7792 1479.3922 1485.0144 1489.7830 1493.7104 1496.4080 1498.0530 1630.0243 1641.8709 1695.4280 2827.5300 2842.4339 2882.8125 2884.3028 2893.9265 2899.4292 2912.9123 2974.2752 2981.3420 2999.9583 3012.8189 3021.3879 3026.3794 3026.5567 3035.0794 3036.0161 3044.7014 3078.5037 3096.2973 3101.4460 3415.2391 3420.8963 3429.8894 3464.5130 3592.0069 1.8392 5.3244 4.6439 5.2885 2.8173 3.1520 2.9218 2.8781 1.8581 3.0407 2.4379 6.5116 2.2431 3.1881 2.6787 2.3109 3.6456 2.2534 1.3938 3.3142 3.3572 4.7653 3.5762 6.5573 3.2946 4.8635 2.9535 3.9744 4.0313 3.4819 2.9946 1.3164 5.9905 5.7766 1.2612 1.3304 1.3043 4.1215 1.2197 1.1013 1.1220 1.3870 1.2451 2.5220 1.7985 3.1022 2.6346 2.1960 3.1291 3.1267 1.8435 2.6914 2.2342 3.5399 3.2675 2.1947 1.6093 2.3647 2.1498 1.2515 2.7288 1.7709 3.3964 4.2829 1.9408 1.1134 1.6912 1.4545 1.2869 1.6719 1.2887 1.1365 1.1943 1.0993 1.1687 1.5043 1.2642 1.3359 1.3343 1.5697 2.4780 1.5296 1.4502 1.4732 1.4934 1.0752 1.1015 1.2376 1.0976 1.1957 1.2291 1.0711 1.0769 1.0878 1.0875 1.0852 1.0847 1.0837 12.1315 1.0933 11.3931 1.0718 1.0714 1.0706 1.0688 1.0678 1.0670 1.0666 1.0875 1.0890 1.0954 1.0964 1.0651 1.0594 1.0838 1.0838 1.0635 1.0906 1.1032 1.1016 1.1044 1.0735 1.0736 1.0739 1.0450 1.0977 0.0014 0.0000 0.0010 0.0016 0.0021 0.0054 0.0054 0.0099 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