Gaussian 09 GINC-KIMIK2024 CBGUSER 000052539 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.15249999999997 0 1 AuxInfo=1/0/N:14,15,10,12,5,8,3,7,4,9,6,13,11,2,1/CRV:14.2,15.2/rA:43N2N2CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;;s7;s7;s5;s1s6;s8;s2s9;s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25983.inp" -scrdir="/scratch/" chk=000052539.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 000052539 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 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 2 11 13 4 5 16 17 6 18 19 10 20 21 11 22 23 8 9 24 25 12 26 27 13 28 29 14 30 31 32 33 15 34 35 36 37 38 39 40 41 42 43 1.2469 1.4636 1.4619 1.5308 1.5314 1.0971 1.097 1.5325 1.0966 1.0958 1.5291 1.0974 1.0966 1.5247 1.0966 1.0968 1.53 1.533 1.0964 1.0972 1.5294 1.0954 1.0966 1.5251 1.0974 1.0969 1.5211 1.096 1.0961 1.0976 1.0957 1.5204 1.0963 1.0956 1.0962 1.0971 1.0948 1.0947 1.0945 1.0947 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 10 10 20 4 4 4 11 11 22 8 8 8 9 9 24 7 7 7 12 12 26 7 7 7 13 13 28 5 5 5 14 14 30 1 1 1 6 6 32 8 8 8 15 15 34 2 2 2 9 9 36 10 10 10 38 38 39 12 12 12 41 41 42 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 15 15 15 11 13 5 16 17 16 17 17 6 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 9 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 6 32 33 32 33 33 15 34 35 34 35 35 9 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 111.5907 111.5698 113.4343 109.3494 109.0945 108.879 109.0759 106.7942 111.1358 109.4291 109.132 109.6748 110.2019 107.1789 113.4433 108.7576 109.3196 109.0437 109.4056 106.6445 112.489 109.3333 109.4234 108.5928 109.8872 106.9567 113.4644 109.7142 109.0324 109.9372 108.0264 106.406 111.1945 110.2539 109.506 108.9 109.6263 107.2745 114.9343 108.1123 109.1122 108.9536 108.8336 106.5726 111.3732 109.7331 109.8229 109.4339 109.1118 107.2727 109.8597 111.3729 108.6091 110.1064 110.0148 106.8185 111.5109 109.8355 109.8829 108.9727 109.401 107.1315 110.0323 108.0615 112.7765 108.7229 110.7598 106.3111 110.9715 111.0255 110.2478 108.3205 108.0924 108.0778 110.9407 111.0353 110.2414 108.3481 108.0583 108.1125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 2 2 2 1 1 1 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 8 8 8 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 8 8 8 34 34 34 35 35 35 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 2 11 11 11 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 6 32 33 9 36 37 6 18 19 6 18 19 6 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 14 30 31 14 30 31 14 30 31 1 32 33 1 32 33 1 32 33 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 15 34 35 15 34 35 15 34 35 2 36 37 2 36 37 2 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 -179.9648 -87.7748 34.4912 151.8539 -123.4176 118.0098 0.7956 -178.8547 59.8721 -57.1198 -57.1202 -178.3934 64.6147 59.3431 -61.93 -178.9219 -176.9788 -55.4545 60.6244 61.0245 -177.4513 -61.3724 -55.1662 66.358 -177.5631 -177.5977 -56.8704 59.9659 -56.4686 64.2587 -178.905 61.2933 -177.9794 -61.1431 177.03 -61.6402 56.0452 55.666 176.9958 -65.3188 -60.6207 60.7091 178.3944 -61.4287 175.5567 58.0875 177.4196 54.405 -63.0642 60.7458 -62.2689 -179.7381 176.5321 -62.5775 55.2303 -60.0722 60.8182 178.6259 56.0947 176.9851 -65.2071 62.4442 -175.6227 -60.0948 -60.8293 61.1039 176.6318 -176.551 -54.6179 60.91 -178.4873 -57.5787 60.0314 59.8299 -179.2615 -61.6514 -57.2559 63.6527 -178.7372 62.4458 -179.3889 -62.9266 -59.0308 59.1346 175.5968 -174.8656 -56.7002 59.762 60.0694 -60.4592 179.7969 -61.4346 178.0367 58.2928 -178.5305 60.9408 -58.8031 -60.3612 60.1883 179.9778 178.2275 -61.2229 58.5666 61.3993 -178.0512 -58.2616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 258 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 43 43 43 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= 10731 NPrTT= 52402 LenC2= 9804 LenP2D= 30976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.81D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00320 0.00341 0.00350 0.00359 0.00369 0.00388 0.00417 0.00472 0.00485 0.00492 0.00778 0.01487 0.03347 0.03434 0.03453 0.03468 0.03489 0.03526 0.03548 0.03555 0.03789 0.04786 0.04792 0.04800 0.04810 0.04817 0.04819 0.04868 0.04872 0.04903 0.05149 0.05532 0.05540 0.05608 0.05621 0.05673 0.05778 0.06315 0.08300 0.08360 0.08430 0.08440 0.08455 0.08463 0.08571 0.08621 0.08685 0.10773 0.11340 0.11702 0.12205 0.12225 0.12257 0.12275 0.12296 0.12297 0.12407 0.12504 0.13415 0.13920 0.14497 0.15995 0.15999 0.16000 0.16006 0.16014 0.16211 0.21727 0.21794 0.21889 0.21906 0.21911 0.21918 0.21959 0.22809 0.23101 0.23670 0.25431 0.28550 0.29075 0.29282 0.29352 0.29355 0.29468 0.29510 0.29794 0.29968 0.30343 0.30348 0.33011 0.33844 0.33918 0.33961 0.33978 0.33984 0.33999 0.34005 0.34018 0.34037 0.34042 0.34052 0.34067 0.34069 0.34082 0.34114 0.34125 0.34128 0.34151 0.34166 0.34172 0.34211 0.34249 0.34270 0.34276 0.34280 0.34297 0.34319 0.35348 0.36351 0.39511 0.49081 0.81651 RFO step: Lambda=-1.80318778D-07. 1 2 3 0.00200137 0.00000281 0.00000000 0.00000105 0.00000011 0.00000011 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 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 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 2.43946 2.82531 2.82125 2.91921 2.91976 2.09950 2.09902 2.91960 2.09805 2.09183 2.92115 2.09831 2.09850 2.92618 2.09581 2.09584 2.92154 2.92581 2.09526 2.09630 2.92169 2.09475 2.09899 2.93080 2.09272 2.09485 2.91761 2.09644 2.09639 2.09523 2.09306 2.91802 2.09661 2.09767 2.09113 2.09342 2.09125 2.09108 2.08949 2.09156 2.09097 2.08978 1.96677 1.96659 1.97776 1.90562 1.91122 1.90353 1.90843 1.85311 1.96405 1.91066 1.91634 1.90790 1.90826 1.85332 1.97825 1.90988 1.90600 1.90677 1.90466 1.85418 1.99825 1.91000 1.91431 1.88010 1.89544 1.86058 2.00298 1.90363 1.90237 1.90590 1.88914 1.85403 1.96788 1.91486 1.91156 1.89798 1.90784 1.86059 1.99506 1.90729 1.91688 1.89582 1.87626 1.86819 1.97177 1.90447 1.90567 1.91143 1.91249 1.85429 1.91529 1.93237 1.85978 1.93170 1.90669 1.91654 1.97134 1.90960 1.90159 1.91290 1.91023 1.85450 1.91129 1.85908 1.93794 1.89881 1.94503 1.90932 1.93609 1.93729 1.94742 1.87743 1.88154 1.88126 1.93530 1.93709 1.94724 1.87718 1.88225 1.88204 3.09883 -1.95862 0.17881 2.26220 -1.99017 2.24247 0.16511 -3.11644 1.04146 -0.98666 -0.99109 -3.11638 1.13868 1.03103 -1.09426 -3.12238 3.13969 -1.01057 1.01229 1.01318 -3.13708 -1.11422 -1.00622 1.12671 -3.13362 3.12033 -1.05055 0.98479 -1.03600 1.07630 3.11164 0.98599 3.09829 -1.14955 -3.13145 -1.00087 1.01894 1.01708 -3.13553 -1.11572 -1.00331 1.12727 -3.13610 -1.03326 3.11210 0.99978 3.12122 0.98339 -1.12892 1.11250 -1.02533 -3.13764 3.08807 -1.07694 0.95964 -1.05073 1.06745 3.10403 0.96649 3.08466 -1.16194 1.02098 -3.13373 -1.08927 -1.12218 1.00629 3.05075 -3.13342 -1.00495 1.03951 3.13032 -1.01701 1.00362 1.00258 3.13845 -1.12411 -1.02234 1.11352 3.13415 1.08926 3.11474 -1.06184 -1.04548 0.97999 3.08660 -3.06131 -1.03583 1.07077 1.03829 -1.04800 3.13651 -1.08838 3.10852 1.00984 -3.11592 1.08098 -1.01770 -1.03768 1.04764 -3.13614 3.11149 -1.08637 1.01303 1.08414 -3.11371 -1.01431 0.00009 -0.00002 -0.00010 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00019 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00007 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00004 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 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-0.00001 -0.00001 -0.00003 0.00026 0.00104 0.00115 0.00112 -0.00068 -0.00051 -0.00059 0.00076 0.00080 0.00084 0.00081 0.00084 0.00089 0.00077 0.00080 0.00085 0.00025 0.00030 0.00025 0.00021 0.00025 0.00020 0.00024 0.00029 0.00023 0.00058 0.00053 0.00065 0.00057 0.00052 0.00063 0.00048 0.00043 0.00055 -0.00024 -0.00020 -0.00028 -0.00027 -0.00023 -0.00031 -0.00024 -0.00020 -0.00028 -0.00005 -0.00025 -0.00017 -0.00005 -0.00025 -0.00017 -0.00007 -0.00028 -0.00020 -0.00031 -0.00030 -0.00022 -0.00007 -0.00006 0.00001 -0.00022 -0.00021 -0.00014 0.00002 -0.00004 0.00004 -0.00010 -0.00015 -0.00008 -0.00002 -0.00008 0.00000 0.00043 0.00047 0.00033 0.00035 0.00039 0.00025 0.00041 0.00045 0.00030 -0.00023 -0.00032 -0.00040 -0.00025 -0.00034 -0.00042 -0.00015 -0.00024 -0.00032 -0.00039 -0.00034 -0.00038 -0.00039 -0.00034 -0.00038 -0.00036 -0.00031 -0.00035 0.00057 0.00054 0.00058 0.00058 0.00056 0.00059 0.00066 0.00064 0.00067 0.00012 -0.00007 -0.00026 -0.00001 0.00006 0.00000 0.00000 0.00007 0.00000 0.00005 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00003 0.00003 0.00004 0.00001 0.00006 0.00000 0.00000 0.00018 -0.00002 0.00003 0.00006 0.00001 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00010 -0.00033 -0.00003 0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00014 -0.00004 -0.00001 -0.00005 -0.00002 -0.00004 0.00006 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00009 0.00009 0.00005 -0.00005 -0.00007 0.00007 0.00028 -0.00011 -0.00009 0.00005 -0.00011 -0.00006 -0.00005 0.00005 0.00007 -0.00003 -0.00004 0.00000 0.00022 -0.00008 0.00010 -0.00014 -0.00011 0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00015 -0.00006 -0.00008 -0.00009 0.00007 0.00010 -0.00002 -0.00003 0.00002 -0.00003 -0.00004 0.00007 0.00003 0.00002 -0.00013 -0.00004 0.00005 -0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00081 0.00062 0.00062 0.00075 -0.00071 -0.00061 -0.00070 0.00072 0.00071 0.00079 0.00075 0.00074 0.00082 0.00073 0.00073 0.00080 0.00022 0.00025 0.00020 0.00020 0.00022 0.00018 0.00020 0.00023 0.00018 0.00046 0.00041 0.00058 0.00047 0.00042 0.00059 0.00039 0.00034 0.00051 -0.00028 -0.00024 -0.00029 -0.00029 -0.00026 -0.00030 -0.00026 -0.00023 -0.00027 0.00021 0.00007 0.00010 0.00019 0.00004 0.00007 0.00017 0.00002 0.00005 -0.00021 -0.00025 -0.00017 -0.00003 -0.00007 0.00001 -0.00020 -0.00024 -0.00016 -0.00047 -0.00055 -0.00054 -0.00057 -0.00066 -0.00064 -0.00047 -0.00056 -0.00054 0.00019 0.00027 0.00019 0.00018 0.00026 0.00018 0.00021 0.00029 0.00021 -0.00109 -0.00109 -0.00114 -0.00103 -0.00103 -0.00108 -0.00090 -0.00090 -0.00095 -0.00033 -0.00029 -0.00032 -0.00034 -0.00030 -0.00033 -0.00033 -0.00028 -0.00031 0.00055 0.00053 0.00055 0.00049 0.00048 0.00050 0.00055 0.00053 0.00055 2.43958 2.82523 2.82100 2.91920 2.91982 2.09950 2.09901 2.91968 2.09806 2.09187 2.92115 2.09831 2.09851 2.92621 2.09580 2.09584 2.92157 2.92584 2.09530 2.09631 2.92175 2.09476 2.09898 2.93098 2.09270 2.09488 2.91766 2.09646 2.09640 2.09526 2.09304 2.91804 2.09663 2.09768 2.09113 2.09341 2.09126 2.09109 2.08949 2.09155 2.09097 2.08978 1.96688 1.96625 1.97774 1.90564 1.91122 1.90356 1.90843 1.85310 1.96419 1.91062 1.91633 1.90785 1.90824 1.85328 1.97831 1.90986 1.90599 1.90677 1.90466 1.85415 1.99816 1.91009 1.91436 1.88005 1.89537 1.86065 2.00326 1.90352 1.90229 1.90595 1.88903 1.85397 1.96783 1.91491 1.91163 1.89795 1.90780 1.86060 1.99528 1.90721 1.91698 1.89568 1.87614 1.86819 1.97180 1.90445 1.90567 1.91145 1.91248 1.85427 1.91530 1.93252 1.85972 1.93161 1.90660 1.91660 1.97143 1.90958 1.90156 1.91292 1.91019 1.85446 1.91136 1.85911 1.93796 1.89867 1.94500 1.90937 1.93607 1.93727 1.94745 1.87741 1.88155 1.88128 1.93526 1.93712 1.94725 1.87718 1.88227 1.88203 3.09964 -1.95800 0.17944 2.26296 -1.99088 2.24186 0.16442 -3.11572 1.04218 -0.98588 -0.99035 -3.11564 1.13949 1.03176 -1.09353 -3.12158 3.13991 -1.01032 1.01249 1.01338 -3.13685 -1.11404 -1.00602 1.12693 -3.13344 3.12080 -1.05014 0.98537 -1.03553 1.07672 3.11223 0.98638 3.09863 -1.14904 -3.13173 -1.00112 1.01865 1.01678 -3.13579 -1.11602 -1.00357 1.12704 -3.13638 -1.03304 3.11217 0.99988 3.12141 0.98344 -1.12885 1.11267 -1.02530 -3.13759 3.08785 -1.07719 0.95946 -1.05076 1.06738 3.10404 0.96629 3.08443 -1.16210 1.02052 -3.13428 -1.08981 -1.12275 1.00564 3.05011 -3.13389 -1.00551 1.03897 3.13051 -1.01674 1.00381 1.00276 3.13870 -1.12393 -1.02213 1.11381 3.13436 1.08817 3.11366 -1.06297 -1.04652 0.97896 3.08552 -3.06222 -1.03674 1.06982 1.03795 -1.04829 3.13619 -1.08873 3.10822 1.00951 -3.11625 1.08070 -1.01801 -1.03713 1.04818 -3.13559 3.11198 -1.08590 1.01353 1.08469 -3.11318 -1.01376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000021 0.007685 0.002001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.406740e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 2 11 13 4 5 16 17 6 18 19 10 20 21 11 22 23 8 9 24 25 12 26 27 13 28 29 14 30 31 32 33 15 34 35 36 37 38 39 40 41 42 43 1.2909 1.4951 1.4929 1.5448 1.5451 1.111 1.1108 1.545 1.1102 1.1069 1.5458 1.1104 1.1105 1.5485 1.1091 1.1091 1.546 1.5483 1.1088 1.1093 1.5461 1.1085 1.1107 1.5509 1.1074 1.1085 1.5439 1.1094 1.1094 1.1087 1.1076 1.5442 1.1095 1.11 1.1066 1.1078 1.1066 1.1066 1.1057 1.1068 1.1065 1.1059 -DE/DX = 0.0001|-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 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 2 1 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 10 10 20 4 4 4 11 11 22 8 8 8 9 9 24 7 7 7 12 12 26 7 7 7 13 13 28 5 5 5 14 14 30 1 1 1 6 6 32 8 8 8 15 15 34 2 2 2 9 9 36 10 10 10 38 38 39 12 12 12 41 41 42 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 15 15 15 11 13 5 16 17 16 17 17 6 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 9 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 6 32 33 32 33 33 15 34 35 34 35 35 9 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 112.6879 112.677 113.3175 109.1839 109.5051 109.0643 109.3447 106.1756 112.5318 109.4729 109.7981 109.3148 109.3351 106.1874 113.3451 109.4279 109.2058 109.2498 109.1292 106.2364 114.491 109.4348 109.6817 107.7215 108.6009 106.6032 114.7624 109.0697 108.998 109.2001 108.2398 106.2281 112.7513 109.7134 109.5244 108.7462 109.311 106.604 114.3086 109.2799 109.8294 108.6223 107.5016 107.0395 112.9742 109.1182 109.1871 109.5168 109.5774 106.243 109.738 110.7168 106.5577 110.6781 109.2452 109.8094 112.9492 109.4119 108.9532 109.6011 109.4479 106.2551 109.5087 106.5174 111.0361 108.7936 111.4421 109.3961 110.9299 110.9983 111.5788 107.5687 107.8046 107.7885 110.8847 110.9869 111.5685 107.5547 107.8449 107.8327 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 2 2 2 1 1 1 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 8 8 8 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 8 8 8 34 34 34 35 35 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 2 11 11 11 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 13 6 32 33 9 36 37 6 18 19 6 18 19 6 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 14 30 31 14 30 31 14 30 31 1 32 33 1 32 33 1 32 33 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 15 34 35 15 34 35 15 34 35 2 36 37 2 36 37 2 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 177.5497 -112.2205 10.2452 129.6146 -114.0284 128.4841 9.4604 -178.5586 59.6715 -56.5316 -56.7855 -178.5554 65.2414 59.0736 -62.6963 -178.8994 179.8908 -57.9014 57.9999 58.0509 -179.7413 -63.84 -57.6523 64.5555 -179.5432 178.7818 -60.1922 56.4243 -59.3586 61.6674 178.2839 56.4932 177.5192 -65.8644 -179.419 -57.3458 58.3808 58.2742 -179.6526 -63.9261 -57.4853 64.5879 -179.6856 -59.2013 178.3101 57.2833 178.8328 56.3442 -64.6826 63.7418 -58.7469 -179.7737 176.9332 -61.7042 54.9832 -60.2023 61.1603 177.8477 55.3758 176.7383 -66.5743 58.4981 -179.5494 -62.4106 -64.2963 57.6563 174.795 -179.5319 -57.5793 59.5595 179.3539 -58.2701 57.5033 57.4437 179.8197 -64.4069 -58.5758 63.8002 179.5737 62.4102 178.4615 -60.8389 -59.9018 56.1495 176.8491 -175.4002 -59.3489 61.3507 59.4895 -60.0459 179.7087 -62.3597 178.1049 57.8595 -178.5292 61.9354 -58.31 -59.455 60.0256 -179.6876 178.275 -62.2445 58.0423 62.1167 -178.4027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:14,15,10,12,5,8,3,7,4,9,6,13,11,2,1/CRV:14.2,15.2/rA:43N2N2CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;;s7;s7;s5;s1s6;s8;s2s9;s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.246868 0.000000 4.387297 5.030373 0.000000 2.972813 3.806669 1.530812 0.000000 5.371787 6.102773 1.531359 2.559888 0.000000 2.446044 3.037611 2.526587 1.532472 3.909249 0.000000 3.566135 3.032005 4.991367 4.415734 5.608075 4.401102 0.000000 3.851338 3.746666 4.948621 4.355404 5.177547 4.811191 1.530027 0.000000 3.345846 2.447593 6.028689 5.165027 6.806181 4.818997 1.533008 2.561052 0.000000 6.778805 7.408588 2.558616 3.928184 1.529132 5.084773 6.635275 6.281255 7.948046 0.000000 1.463644 2.244998 3.893448 2.541772 5.100829 1.524682 4.571153 4.965870 4.526763 6.421463 0.000000 4.833061 4.899151 4.487390 4.352501 4.371477 5.132316 2.524315 1.529429 3.907481 5.236934 5.673722 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6.925343 1.785526 0.000000 6.297212 6.826125 4.756555 5.148713 4.197695 6.151575 4.774151 3.540267 6.116274 4.514235 6.964141 2.205181 6.567322 4.677898 1.105863 4.344229 5.779412 5.838246 4.406137 4.990764 3.227736 6.987555 5.833953 4.937998 4.907260 3.807130 3.826540 6.947261 6.322377 4.088575 5.583527 7.802714 7.482091 2.531397 2.529769 7.613788 6.056350 3.850613 5.422552 5.296580 1.788323 1.787933 0.000000 0.6641448 0.2735425 0.2066617 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= 204 204 204 204 204 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 10731 NPrTT= 52402 LenC2= 9731 LenP2D= 30720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.82D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 203 203 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -620.319582707515 -620.483537223370 -0.163954515855 -620.749881165678 -0.266343942307 -620.749899068855 -0.000017903177 -620.752135367059 -0.002236298204 -620.753763022376 -0.001627655317 -620.753786684937 -0.000023662561 -620.753961521511 -0.000174836574 -620.753961648658 -0.000000127147 -620.753961770476 -0.000000121818 -620.753961785613 -0.000000015136 -620.753961786560 -0.000000000947 -620.753961786850 -0.000000000290 -620.753961786861 -0.000000000011 -620.753961787 14 6.183507455210e+02 -3.533488498469e+03 1.248069965193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886365. IVT= 148416 IEndB= 148416 NGot= 939524096 MDV= 712072500 LenX= 712072500 LenY= 712029623 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.60935654e-02 5.72976505e-02 1.23539868e-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 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 1 1 1 1 1 1 1 1 0.030193316 -0.013075515 -0.037847983 -0.036057098 0.012215072 0.028946735 0.000896752 0.002338078 -0.003487020 0.003989580 0.000023887 0.007174244 -0.001777237 -0.005087996 0.003277480 0.005344095 0.000795297 -0.004065675 -0.004585301 0.000543235 -0.004305067 0.004000741 -0.002745711 0.008398812 -0.001218022 0.001875494 0.009910975 -0.002963765 0.000680097 -0.003469969 0.003745606 -0.016747556 0.000597585 -0.003383306 0.002539588 -0.004388471 -0.009883058 0.013389602 -0.000138179 0.005538206 0.002079405 0.002311697 0.006419664 0.001855167 -0.000648263 -0.002364325 0.002638797 0.007833147 0.003548058 -0.007154749 0.002977704 0.001439002 -0.002909045 -0.007292448 -0.004065767 0.005410269 -0.003387440 0.002163841 -0.002405398 -0.007663264 -0.003029838 0.007800021 -0.002466897 0.003276888 -0.006386545 0.002205725 -0.004119779 0.002503980 0.005776638 0.004096494 -0.006294053 0.001928672 0.000866989 0.004698253 0.005694909 -0.000350308 -0.004925957 -0.006546779 -0.004420105 0.006327038 -0.003118351 -0.004127770 -0.003219147 0.005211276 -0.004471494 0.005363240 -0.002561970 -0.002068706 0.002218288 0.007645538 0.001729750 -0.007497281 0.003072921 -0.005791637 -0.001570332 0.006107999 0.003468112 0.000046582 -0.007036270 -0.000700866 0.003537864 0.007495010 0.003775166 -0.006896410 0.003750777 -0.007565401 -0.003957051 0.002359000 0.006014629 -0.000408046 -0.006869962 -0.001814334 0.006692686 -0.002522014 0.002034464 -0.002441712 -0.006534027 0.007535475 0.002469649 0.002093803 0.000526623 -0.003586152 -0.006539257 -0.003424373 0.005663314 -0.002909287 0.007579038 0.003603758 -0.000972056 0.037847983 0.007749171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -620.765507910532 -620.765680107444 -0.000172196912 -620.765677568502 0.000002538941 -620.765841193635 -0.000163625132 -620.765839423038 0.000001770597 -620.765841580877 -0.000002157839 -620.765841621143 -0.000000040266 -620.765841634782 -0.000000013639 -620.765841635487 -0.000000000705 -620.765841635545 -0.000000000058 -620.765841635523 0.000000000021 -620.765841636 11 6.173400008611e+02 -3.501918699446e+03 1.232968659156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886365. IVT= 148416 IEndB= 148416 NGot= 939524096 MDV= 712072500 LenX= 712072500 LenY= 712029623 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -14.034826 -14.034509 -9.914422 -9.913501 -9.895583 -9.895367 -9.885405 -9.884990 -9.884836 -9.883800 -9.882957 -9.882175 -9.880368 -9.876696 -9.876500 -0.934534 -0.744150 -0.724308 -0.710934 -0.692610 -0.668902 -0.642512 -0.612878 -0.585222 -0.557089 -0.528163 -0.518019 -0.507860 -0.505469 -0.476265 -0.434004 -0.420292 -0.418122 -0.407929 -0.400811 -0.384050 -0.378586 -0.373415 -0.366189 -0.361598 -0.348599 -0.341887 -0.340568 -0.330597 -0.327368 -0.317421 -0.306456 -0.301404 -0.296580 -0.289959 -0.287038 -0.281580 -0.277388 -0.276289 -0.271127 -0.267886 -0.266800 -0.263056 -0.257852 -0.169196 -0.079524 0.054693 0.074714 0.090982 0.096207 0.098384 0.108108 0.113217 0.118386 0.122212 0.128381 0.131102 0.137701 0.139374 0.145116 0.146575 0.152454 0.157855 0.160152 0.164492 0.167600 0.173033 0.176908 0.178305 0.183848 0.184792 0.186754 0.189368 0.193296 0.199501 0.200911 0.201760 0.210821 0.216194 0.216641 0.226766 0.231856 0.234296 0.245339 0.247833 0.253120 0.257312 0.266159 0.278547 0.283490 0.285740 0.291980 0.295675 0.303611 0.308463 0.317426 0.320127 0.323959 0.337399 0.345121 0.357252 0.360586 0.367133 0.371909 0.379841 0.383366 0.393052 0.406486 0.409243 0.422227 0.430197 0.444566 0.449650 0.453974 0.457595 0.475255 0.478799 0.493740 0.498985 0.509288 0.513447 0.523035 0.542194 0.548045 0.562337 0.597598 0.633331 0.639035 0.681828 0.706574 0.726678 0.752761 0.775266 0.810153 0.847192 0.865928 0.894654 0.911330 0.913994 0.944290 0.952595 0.968766 0.974213 0.991883 1.000193 1.014409 1.033776 1.046399 1.055931 1.074608 1.087470 1.090185 1.094747 1.112828 1.120448 1.129834 1.134963 1.140026 1.147674 1.152309 1.164485 1.190855 1.193139 1.202065 1.214596 1.236893 1.242441 1.264463 1.278133 1.313093 1.344626 1.378731 1.410766 1.434428 1.472224 1.533271 22.479972 22.496484 22.560327 22.567079 22.606016 22.620276 22.639128 22.646635 22.664018 22.671997 22.682183 22.685765 22.695949 31.349824 31.537552 22.048074 22.046836 15.956323 15.956450 15.958286 15.957975 15.958260 15.958774 15.958936 15.958238 15.957819 15.958063 15.958207 15.957688 15.957736 2.116846 1.472686 1.334402 1.386283 1.392262 1.438285 1.456073 1.472995 1.471216 1.476056 1.454642 1.306847 1.174185 1.286760 1.432937 1.065930 0.986698 0.950888 1.008499 0.986859 0.984711 1.088101 1.064455 1.123514 1.116660 1.126378 1.182461 1.159112 1.243876 1.178395 1.189135 1.242933 1.107263 1.249142 1.454534 1.176624 1.229372 1.080396 1.191832 1.054437 1.115586 1.380669 1.318243 1.511997 1.881158 2.104736 0.868282 0.996027 1.018729 1.095177 1.072925 1.034919 1.179119 1.127515 1.293314 1.212266 1.109748 1.081387 1.169647 1.222016 1.155030 1.028339 1.071345 1.108248 1.174616 1.115431 1.279204 1.229000 0.967594 1.080903 1.042222 1.107838 1.048518 1.175833 1.226649 1.195205 1.222529 1.225104 1.381698 1.336398 1.479979 1.272980 1.516008 1.311368 1.333766 1.332440 1.449789 1.442563 1.180874 1.337179 1.245538 1.446349 1.447295 1.330933 1.410398 1.500319 1.490034 1.512046 1.812855 1.583288 2.036471 1.731896 1.598853 1.785918 1.811158 1.874646 1.561742 2.001056 2.045795 1.709054 2.570071 1.906998 2.407877 2.143415 2.465523 1.905021 1.873239 2.743037 2.260580 2.484385 2.472258 1.952493 2.157576 1.403768 2.164734 1.633942 1.860693 1.780274 1.830500 2.064964 2.292465 2.088715 2.162514 2.305401 3.041428 2.496528 3.018510 3.020247 3.003286 3.075047 3.032673 3.037920 2.992102 3.003754 2.672542 2.898885 2.920545 2.787434 2.780754 2.706995 2.578270 2.730487 2.711508 2.667268 2.660677 2.702896 2.710716 2.660007 2.729238 2.702227 2.626517 2.600905 2.608072 2.632337 2.628862 2.828856 2.815904 2.813188 2.777200 2.652803 3.139734 2.892982 2.853231 3.276017 3.061023 2.945068 57.417105 57.417057 57.412738 57.413850 57.409612 57.401482 57.397758 57.390333 57.384973 57.382015 57.373583 57.376090 57.371720 80.099974 80.043758 6.173400008611D+02 PT3037.800S 2017-05-18T12:20:37.000+02:00 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 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 H H H H H H H H -0.020152 -0.016783 -0.378364 -0.364764 -0.356288 -0.428158 -0.379046 -0.373568 -0.416693 -0.370247 -0.486529 -0.364023 -0.461960 -0.699657 -0.704096 0.193928 0.187315 0.195667 0.215625 0.190339 0.197769 0.208649 0.221803 0.209241 0.197418 0.218383 0.190552 0.220719 0.199926 0.201446 0.198335 0.227232 0.216472 0.197545 0.203300 0.223838 0.223477 0.211969 0.211872 0.217344 0.213425 0.211589 0.215146 0.00000 -9.89537 -9.88541 -9.88499 -9.88484 -9.88380 -9.88296 -9.88217 -9.88037 -9.87670 -9.87650 -0.93453 -0.74415 -0.72431 -0.71093 -0.69261 -0.66890 -0.64251 -0.61288 -0.58522 -0.55709 -0.52816 -0.51802 -0.50786 -0.50547 -0.47626 -0.43400 -0.42029 -0.41812 -0.40793 -0.40081 -0.38405 -0.37859 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.16010 0.83002 0.91393 0.85593 0.89148 0.95128 0.95564 0.05136 0.19420 0.24947 1.16010 0.83002 0.91469 0.85203 0.89149 0.94966 0.95679 0.05099 0.18007 0.25745 1.17431 0.81422 0.72351 0.61979 0.86957 0.90182 0.87997 0.07086 0.16321 0.14867 1.17429 0.81423 0.72320 0.62105 0.86551 0.91280 0.87957 0.06227 0.16735 0.13130 1.17431 0.81421 0.72427 0.61923 0.86780 0.90294 0.87942 0.06381 0.15742 0.14521 1.17431 0.81422 0.72605 0.61962 0.85612 0.91152 0.88415 0.06861 0.19292 0.15290 1.17430 0.81424 0.72332 0.62292 0.86016 0.91131 0.88201 0.05848 0.18113 0.14531 1.17430 0.81426 0.72434 0.61298 0.86516 0.90760 0.88231 0.06316 0.17580 0.13803 1.17432 0.81424 0.72559 0.62679 0.88519 0.88318 0.88148 0.14065 0.14009 0.12799 1.17431 0.81428 0.72468 0.60571 0.86440 0.90214 0.88222 0.07971 0.16349 0.14558 1.17436 0.81409 0.73983 0.64270 0.89804 0.81955 0.91544 0.12702 0.10689 0.20435 1.17431 0.81426 0.72386 0.61571 0.86364 0.90656 0.87840 0.07551 0.16516 0.13403 1.17436 0.81412 0.74157 0.64094 0.92570 0.80519 0.90360 0.17404 0.09419 0.16742 1.17426 0.81436 0.72498 0.68439 0.89537 0.90400 0.89910 0.18985 0.21029 0.19845 1.17426 0.81436 0.72469 0.68664 0.89914 0.90982 0.88956 0.19595 0.22065 0.18107 0.51322 0.30291 0.51350 0.30252 0.51334 0.30051 0.51269 0.27234 0.51341 0.29853 0.51394 0.29319 0.51264 0.28412 0.51242 0.28455 0.51329 0.28257 0.51395 0.29348 0.51355 0.27058 0.51339 0.30278 0.51266 0.27058 0.51222 0.28866 0.51411 0.29081 0.51413 0.29282 0.51080 0.26541 0.51115 0.28059 0.51413 0.29399 0.51409 0.29174 0.51208 0.26985 0.51166 0.27015 0.51074 0.27940 0.51094 0.27923 0.51141 0.27386 0.51059 0.28083 0.51089 0.27948 0.51129 0.27582 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 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 H H H H H H H H -0.053403 -0.043300 -0.365931 -0.351564 -0.348626 -0.400435 -0.373194 -0.357933 -0.399518 -0.356533 -0.442260 -0.351431 -0.441132 -0.695057 -0.696133 0.183870 0.183985 0.186146 0.214967 0.188066 0.192864 0.203243 0.203028 0.204144 0.192570 0.215871 0.183836 0.216753 0.199117 0.195077 0.193048 0.223789 0.208254 0.191878 0.194172 0.218066 0.218195 0.209858 0.209826 0.214727 0.208582 0.209629 0.212889 0.00000 8.54104066e-02 8.05289920e-02 1.01204394e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2171 0.2047 0.2572 0.3939 -97.1465 -93.1580 -98.6876 -5.5994 1.3649 0.7749 -0.8158 3.1727 -2.3569 -5.5994 1.3649 0.7749 -47.6358 -34.9164 3.3209 -10.4970 8.4085 -5.6994 -10.3480 -6.9573 -0.9352 0.7133 -5023.0501 -1976.8478 -381.2434 -50.5100 119.1442 25.5883 -16.5057 52.9897 -18.7357 -1195.1476 -908.7707 -398.0527 9.7583 26.4466 4.8935 0 -620.7658416 2.725E-9 2.345E-5 -0.6065546,2.3588471,-1.7522926,-4.1630532,1.0147366,0.5761531 C01 [X(C13H28N2)] 0.0854104 0.080529 0.1012044 @ 0.000097726 0.000012194 -0.000043034 -0.000115757 0.000085991 0.000073195 -0.000012754 -0.000002366 -0.000012240 0.000012779 -0.000001257 0.000014876 0.000009394 0.000003231 0.000006277 0.000012069 -0.000004990 0.000009710 -0.000025661 0.000002647 -0.000014884 -0.000004663 -0.000014754 0.000019488 0.000018786 0.000038887 0.000046123 -0.000005014 -0.000000107 -0.000008810 -0.000038805 -0.000017364 -0.000037684 0.000013199 0.000010293 -0.000018393 0.000028614 -0.000121906 -0.000060894 0.000017201 -0.000001815 0.000002632 0.000009721 -0.000005007 0.000012511 -0.000000688 -0.000004581 0.000004585 -0.000001726 -0.000001268 -0.000002692 -0.000001577 -0.000002639 -0.000001368 -0.000004660 0.000014308 -0.000010013 -0.000002406 0.000001252 0.000000182 -0.000004083 0.000006555 -0.000002292 -0.000016574 -0.000002350 -0.000004968 -0.000012777 0.000000040 -0.000002092 0.000008613 -0.000003173 0.000007290 0.000006677 0.000003783 -0.000001023 0.000008312 0.000002264 -0.000000089 0.000006526 0.000001633 -0.000005372 0.000002068 -0.000007137 -0.000013653 -0.000006473 0.000002003 -0.000009060 -0.000000990 -0.000003022 0.000006599 -0.000001590 -0.000003654 0.000001693 0.000005545 -0.000004261 0.000012819 0.000012478 0.000013098 0.000001315 -0.000003142 0.000002455 0.000007254 0.000005092 -0.000002280 0.000003520 -0.000004489 0.000003405 0.000005236 -0.000007633 0.000001198 0.000011475 -0.000002215 -0.000000337 -0.000002516 -0.000000040 -0.000000728 0.000001879 -0.000002327 0.000000047 -0.000000163 -0.000005285 -0.000001049 0.000000987 0.000005809 0.000003097 0.000001093 0.000000720 -0.000002336 0.000000503 184.15249999999997 AuxInfo=1/0/N:14,15,10,12,5,8,3,7,4,9,6,13,11,2,1/CRV:14.2,15.2/rA:43N2N2CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;;s7;s7;s5;s1s6;s8;s2s9;s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000052539 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C13H28N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:14,15,10,12,5,8,3,7,4,9,6,13,11,2,1/CRV:14.2,15.2/rA:43N2N2CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;;s7;s7;s5;s1s6;s8;s2s9;s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26733.inp" -scrdir="/scratch/" chk=000052539-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 000052539 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 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000120 0.000033 0.086523 0.026387 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.198762e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1030.8441850800 206 472 206 60 60 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 43 43 43 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 0 184.15249999999997 AuxInfo=1/0/N:14,15,10,12,5,8,3,7,4,9,6,13,11,2,1/CRV:14.2,15.2/rA:43N2N2CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;;s7;s7;s5;s1s6;s8;s2s9;s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.290904 0.000000 4.443547 5.421657 0.000000 3.031154 4.140374 1.544781 0.000000 5.422198 6.477864 1.545069 2.581297 0.000000 2.489328 3.344509 2.569524 1.544987 3.956223 0.000000 3.479849 3.057951 5.391895 4.762989 6.147743 4.510167 0.000000 3.694622 3.731178 5.000155 4.438240 5.389523 4.695891 1.546010 0.000000 3.356596 2.486098 6.453987 5.530711 7.286245 5.057449 1.548272 2.606239 0.000000 6.828541 7.802792 2.582562 3.965014 1.545804 5.151912 7.129732 6.403149 8.414831 0.000000 1.495088 2.321761 3.970404 2.601587 5.182113 1.548469 4.509000 4.826202 4.565358 6.521369 0.000000 4.657740 4.908501 4.451267 4.383993 4.611278 4.910654 2.574750 1.546093 3.976245 5.338980 5.486423 0.000000 2.319777 1.492944 6.241346 5.030478 7.074528 4.556635 2.603731 3.150868 1.550912 8.388088 3.683232 4.602099 0.000000 7.924700 8.940792 3.960690 5.157365 2.576102 6.495178 8.124502 7.176419 9.416281 1.543930 7.757822 6.036465 9.375084 0.000000 5.457223 5.935853 4.713392 4.766485 4.358582 5.683783 3.955980 2.576156 5.181806 5.013818 6.289543 1.544152 5.563079 5.329841 0.000000 4.575013 5.345205 1.111006 2.179131 2.177830 2.785049 4.825802 4.572222 6.037074 2.809387 4.234891 3.865138 6.087301 4.244520 4.364453 0.000000 5.049044 6.015463 1.110752 2.183104 2.181281 2.808097 6.260210 6.020830 7.262720 2.810589 4.265143 5.492820 7.004167 4.253189 5.802409 1.776422 0.000000 3.400507 4.637165 2.182308 1.110242 2.827014 2.180443 5.666208 5.244192 6.277326 4.265979 2.846415 5.275241 5.549786 5.295689 5.449066 3.096930 2.532027 0.000000 2.661591 3.746909 2.184045 1.106948 2.806327 2.178257 4.040967 3.488052 4.822462 4.252915 2.823393 3.547371 4.347930 5.268542 3.865909 2.547683 3.099726 1.772907 0.000000 5.641211 6.811547 2.182080 2.812520 1.110378 4.257553 6.867201 6.058348 7.866419 2.180418 5.321135 5.449269 7.452352 2.806251 5.069714 3.095865 2.541847 2.602854 3.122162 0.000000 5.222161 6.227262 2.179275 2.809833 1.110477 4.239297 5.589915 4.624008 6.751129 2.178925 5.295745 3.804885 6.599402 2.798188 3.336045 2.529644 3.096262 3.158033 2.578741 1.776408 0.000000 3.433053 4.218512 2.815313 2.181114 4.261187 1.109057 5.517746 5.771702 6.046545 5.292113 2.161770 5.880691 5.539185 6.698472 6.625260 3.131317 2.597361 2.521015 3.093277 4.463646 4.789574 0.000000 2.751504 3.256619 2.789411 2.184312 4.230498 1.109071 3.838403 4.252756 4.541937 5.251379 2.173335 4.391959 4.374647 6.653897 5.398294 2.543866 3.118919 3.098420 2.551630 4.778521 4.419818 1.778478 0.000000 3.052128 2.756457 4.625895 4.040462 5.586400 3.595835 1.108766 2.177064 2.180740 6.552700 3.772097 2.815497 2.884392 7.696432 4.246338 4.025096 5.390489 5.011603 3.524284 6.324633 5.207484 4.536918 2.807600 0.000000 4.550450 4.038515 6.033404 5.617492 6.754537 5.349884 1.109316 2.176539 2.168611 7.557514 5.482342 2.776490 3.536476 8.530868 4.226796 5.310099 6.879084 6.588155 4.943739 7.576553 6.185131 6.290825 4.537433 1.774093 0.000000 2.939159 3.263798 4.553574 3.749502 4.921537 4.130597 2.185190 1.108495 2.876016 6.128049 4.126390 2.172725 2.830414 6.892821 2.790963 4.366517 5.575781 4.407640 2.716315 5.427212 4.179528 5.232995 3.940183 2.518027 3.094808 0.000000 4.452056 4.367976 6.018902 5.432953 6.259672 5.738171 2.184421 1.110736 2.822483 7.248383 5.724268 2.181730 3.435231 7.868586 2.809660 5.623363 7.066339 6.153973 4.419772 6.879879 5.391026 6.828885 5.336597 3.095581 2.552234 1.779372 0.000000 3.815038 2.715767 6.937299 6.050456 7.926970 5.319956 2.180775 3.543941 1.107419 9.000614 4.794927 4.753239 2.174536 10.106590 6.085796 6.450139 7.636665 6.832804 5.496253 8.541434 7.497669 6.194534 4.697506 2.491942 2.476796 3.870739 3.829472 0.000000 4.251535 3.426664 7.316227 6.416706 8.005837 6.082034 2.188713 2.883885 1.108550 9.115730 5.564180 4.290234 2.160622 10.002374 5.349263 6.895382 8.189925 7.127632 5.603406 8.581510 7.357135 7.100763 5.594363 3.098070 2.498807 3.278126 2.654044 1.781775 0.000000 6.910324 7.745346 2.804279 4.246684 2.177974 5.254443 6.711409 6.077336 8.098217 1.109389 6.678422 4.865721 8.272025 2.181494 4.695885 2.573356 3.123280 4.793035 4.448051 3.093851 2.534240 5.456344 5.117068 6.140745 6.993869 5.992108 6.927455 8.628046 8.781788 0.000000 7.237755 8.228437 2.813451 4.254326 2.178849 5.277246 7.811541 7.231001 9.053532 1.109362 6.705784 6.237618 8.971822 2.182256 6.050196 3.139006 2.584766 4.451819 4.787493 2.532494 3.093444 5.182068 5.438308 7.118290 8.254120 6.922458 8.141134 9.554645 9.833939 1.774801 0.000000 2.153465 2.398410 4.767010 3.553482 6.101626 2.199906 4.816723 5.436291 4.690080 7.348974 1.108748 6.163524 3.888381 8.664724 7.129582 4.899484 4.922299 3.846643 3.844378 6.292409 6.271859 2.482895 2.512134 4.025281 5.698314 4.876093 6.319109 4.663876 5.731322 7.427178 7.452736 0.000000 2.099022 3.080261 4.270814 2.829137 5.319368 2.180631 5.430780 5.553428 5.413595 6.724165 1.107598 6.208561 4.324578 7.864488 6.809648 4.782207 4.473097 2.622971 3.133754 5.224748 5.492111 2.516410 3.088271 4.778746 6.453212 4.706081 6.386771 5.720487 6.337414 7.052850 6.853319 1.813408 0.000000 5.509148 5.570738 5.254887 5.331781 5.439717 5.718870 2.805751 2.182104 4.242480 5.951260 6.324866 1.109481 5.174174 6.622860 2.182845 4.507034 6.233875 6.282542 4.576637 6.359470 4.679295 6.641422 5.045061 3.154112 2.548109 3.090540 2.536424 4.884166 4.432884 5.307665 6.836354 6.886629 7.132802 0.000000 4.369037 4.740799 3.495700 3.607684 3.845630 4.101752 2.792701 2.176565 4.262134 4.543597 4.918637 1.110040 4.779476 5.452810 2.181283 2.800435 4.485705 4.591797 2.971497 4.768503 3.233487 4.984736 3.531269 2.576260 3.078314 2.524390 3.093993 4.898661 4.817138 4.035607 5.347628 5.581881 5.672216 1.775558 0.000000 3.071020 2.095897 7.259408 5.982023 8.117775 5.400237 3.538271 4.161382 2.176150 9.459217 4.319139 5.652172 1.106578 10.444628 6.586130 7.139415 7.971707 6.409906 5.351872 8.439101 7.659155 6.305652 5.269649 3.860836 4.334397 3.870707 4.277220 2.467039 2.471238 9.365037 10.017705 4.342333 4.850842 6.163317 5.872746 0.000000 2.400434 2.154859 6.064030 4.830645 6.683366 4.692076 2.891555 2.851681 2.211032 8.047734 3.892750 4.312998 1.107792 8.893674 4.999882 6.022312 6.915715 5.242609 3.993662 6.981915 6.101771 5.735221 4.664917 3.296216 3.887813 2.275858 3.001502 3.107938 2.525135 8.015758 8.707788 4.365740 4.351446 5.021396 4.613190 1.807188 0.000000 7.823654 8.793615 4.277982 5.309503 2.839893 6.702419 7.737439 6.648793 9.037174 2.197514 7.867539 5.469382 9.054253 1.106640 4.556750 4.460198 4.812522 5.515193 5.186792 3.166058 2.608069 7.075253 6.804014 7.452439 8.110109 6.416178 7.223697 9.800842 9.518990 2.548428 3.108298 8.817182 8.017161 6.032429 5.064146 10.124908 8.498940 0.000000 8.121915 9.230045 4.287987 5.321002 2.845248 6.725167 8.718771 7.728168 9.912231 2.198315 7.896419 6.729669 9.707216 1.106553 5.954134 4.813719 4.482796 5.225590 5.488167 2.622811 3.162424 6.868893 7.054312 8.285326 9.228961 7.303016 8.405971 10.635065 10.508115 3.108211 2.547525 8.843986 7.847090 7.423559 6.170336 10.740880 9.164384 1.785602 0.000000 8.898193 9.872868 4.781189 6.098051 3.540053 7.349018 8.907443 8.008902 10.263123 2.204999 8.684581 6.762009 10.317382 1.105710 6.081854 4.933561 4.942166 6.284170 6.260398 3.823484 3.814595 7.478226 7.429079 8.462417 9.218189 7.821013 8.693784 10.912069 10.846546 2.528775 2.532533 9.541918 8.832677 7.218531 6.164805 11.400259 9.877359 1.787608 1.787357 0.000000 5.002638 5.680836 4.238795 4.144385 3.760187 5.240403 4.274280 2.838909 5.352285 4.645459 5.789507 2.197261 5.419156 4.925084 1.106804 4.150750 5.338730 4.659727 3.205520 4.291737 2.684392 6.171757 5.169756 4.454447 4.788898 2.599857 3.169646 6.308810 5.602420 4.573110 5.666080 6.731395 6.156631 3.108492 2.545740 6.437230 4.728837 4.193441 5.375559 5.813660 0.000000 6.030749 6.395634 5.784036 5.716935 5.386864 6.591917 4.285514 2.844802 5.339040 6.035722 7.031423 2.198321 5.774043 6.200452 1.106493 5.457334 6.881712 6.340749 4.739591 6.017610 4.324514 7.581862 6.309415 4.816477 4.467700 3.156130 2.625834 6.300374 5.276007 5.732742 7.095212 7.855156 7.531893 2.549964 3.108212 6.706704 5.131150 5.326053 6.782583 6.925342 1.785526 0.000000 6.297212 6.826124 4.756555 5.148713 4.197695 6.151575 4.774151 3.540267 6.116274 4.514235 6.964141 2.205182 6.567322 4.677898 1.105862 4.344228 5.779412 5.838245 4.406137 4.990763 3.227735 6.987554 5.833952 4.937998 4.907261 3.807130 3.826540 6.947261 6.322377 4.088575 5.583526 7.802714 7.482091 2.531398 2.529769 7.613788 6.056350 3.850612 5.422552 5.296579 1.788322 1.787933 0.000000 C13H28N2 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 0 184.15249999999997 AuxInfo=1/0/N:14,15,10,12,5,8,3,7,4,9,6,13,11,2,1/CRV:14.2,15.2/rA:43N2N2CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;;s7;s7;s5;s1s6;s8;s2s9;s10;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6641448 0.2735425 0.2066617 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= 10731 NPrTT= 52402 LenC2= 9731 LenP2D= 30720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.82D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 203 203 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -620.360993977665 -620.513441166968 -0.152447189303 -620.760691938006 -0.247250771038 -620.761322167614 -0.000630229608 -620.764753383975 -0.003431216360 -620.765745227148 -0.000991843174 -620.765785993825 -0.000040766677 -620.765826221161 -0.000040227336 -620.765826350043 -0.000000128882 -620.765826473313 -0.000000123270 -620.765826477707 -0.000000004394 -620.765826495705 -0.000000017998 -620.765826496661 -0.000000000955 -620.765826496669 -0.000000000008 -620.765826496665 0.000000000004 -620.765826497 15 6.173400685724e+02 -3.501918759083e+03 1.232968678934e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886717. IVT= 148768 IEndB= 148768 NGot= 939524096 MDV= 712072148 LenX= 712072148 LenY= 712029271 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= 21321 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231750309. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 1.71D+02 4.08D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 9.16D+01 1.89D+00. 129 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 1.33D-01 4.02D-02. 128 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 2.81D-05 3.31D-04. 45 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 1.27D-09 3.42D-06. 3 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 3.21D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 563 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.018 -4.602 158.560 -1.566 -0.961 126.562 264.705 -25.202 244.047 -8.798 2.120 220.215 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2889.100S 2017-05-18T12:33:02.000+02:00 -14.03483 -14.03451 -9.91442 -9.91350 -9.89558 -9.89537 -9.88540 -9.88499 -9.88483 -9.88380 -9.88295 -9.88217 -9.88037 -9.87670 -9.87650 -0.93454 -0.74415 -0.72431 -0.71093 -0.69261 -0.66890 -0.64251 -0.61288 -0.58522 -0.55709 -0.52816 -0.51802 -0.50786 -0.50547 -0.47626 -0.43400 -0.42029 -0.41812 -0.40793 -0.40081 -0.38405 -0.37858 -0.37342 -0.36619 -0.36160 -0.34860 -0.34189 -0.34057 -0.33060 -0.32737 -0.31742 -0.30646 -0.30140 -0.29658 -0.28996 -0.28704 -0.28158 -0.27739 -0.27629 -0.27113 -0.26789 -0.26680 -0.26306 -0.25785 -0.16920 -0.07952 0.05470 0.07472 0.09098 0.09621 0.09838 0.10811 0.11322 0.11839 0.12221 0.12838 0.13110 0.13770 0.13937 0.14512 0.14658 0.15245 0.15786 0.16015 0.16449 0.16760 0.17303 0.17691 0.17831 0.18385 0.18479 0.18676 0.18937 0.19330 0.19950 0.20091 0.20176 0.21082 0.21620 0.21664 0.22677 0.23186 0.23430 0.24534 0.24783 0.25312 0.25731 0.26616 0.27855 0.28349 0.28574 0.29198 0.29568 0.30361 0.30847 0.31743 0.32013 0.32396 0.33740 0.34513 0.35726 0.36059 0.36713 0.37191 0.37984 0.38337 0.39306 0.40648 0.40925 0.42223 0.43020 0.44457 0.44965 0.45397 0.45759 0.47526 0.47880 0.49374 0.49898 0.50929 0.51345 0.52304 0.54220 0.54804 0.56234 0.59760 0.63333 0.63904 0.68182 0.70656 0.72667 0.75276 0.77527 0.81016 0.84719 0.86593 0.89465 0.91133 0.91399 0.94429 0.95259 0.96877 0.97421 0.99189 1.00019 1.01441 1.03378 1.04640 1.05593 1.07461 1.08747 1.09019 1.09475 1.11283 1.12045 1.12983 1.13496 1.14003 1.14767 1.15231 1.16448 1.19086 1.19314 1.20207 1.21460 1.23690 1.24244 1.26446 1.27814 1.31309 1.34463 1.37873 1.41077 1.43443 1.47222 1.53327 22.47997 22.49649 22.56033 22.56708 22.60602 22.62028 22.63913 22.64664 22.66402 22.67200 22.68218 22.68577 22.69595 31.34982 31.53755 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 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 H H H H H H H H -0.053381 -0.043314 -0.365907 -0.351587 -0.348606 -0.400377 -0.373294 -0.357857 -0.399417 -0.356538 -0.442292 -0.351418 -0.441216 -0.695057 -0.696118 0.183857 0.183984 0.186142 0.214969 0.188056 0.192865 0.203240 0.203019 0.204159 0.192587 0.215856 0.183825 0.216736 0.199102 0.195075 0.193050 0.223794 0.208254 0.191870 0.194168 0.218076 0.218214 0.209858 0.209824 0.214726 0.208572 0.209626 0.212878 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 N N C C C C C C C C C C C C C -0.053381 -0.043314 0.001934 0.049523 0.032315 0.005882 0.023452 0.041824 0.016421 0.031586 -0.010244 0.034619 -0.004926 -0.060650 -0.065043 0.00000 8.09337436e-02 8.56298121e-02 1.00671545e-01 1.87017717e+02 -4.60163576e+00 1.58559934e+02 -1.56613409e+00 -9.61433860e-01 1.26561720e+02 -9.8760 -6.0410 -0.0002 0.0003 0.0007 12.0269 19.5498 27.5550 40.4451 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7473 27.1451 40.0349 43.7120 65.6780 81.4272 88.2499 99.4603 108.6769 125.0707 134.5880 143.4250 153.7799 210.6649 231.5546 239.8188 244.2916 250.9065 264.0395 326.2183 387.1172 389.9134 409.4451 428.0850 487.5738 526.2897 567.7874 721.6157 724.9907 735.0726 754.7729 775.7367 823.1243 835.9217 853.3566 878.2581 890.5111 896.4107 913.5839 926.9256 972.4458 986.9687 993.7965 998.9281 1037.4315 1049.2876 1059.4455 1069.0790 1077.0821 1083.6567 1096.6333 1107.3179 1121.8357 1128.9524 1137.7003 1190.0099 1196.7436 1205.5520 1214.9244 1235.6244 1247.9129 1255.2478 1269.0144 1277.7789 1283.7395 1286.8672 1290.6056 1295.5932 1300.3775 1315.1818 1320.2329 1334.6314 1340.7618 1344.7794 1353.5485 1358.0067 1364.2913 1392.7892 1393.0930 1448.1236 1452.3687 1457.6352 1459.3993 1461.1794 1464.5682 1466.6409 1468.1191 1474.3796 1476.9922 1478.8699 1480.1761 1481.7335 1483.7365 1487.6004 1489.3879 2947.3398 2954.8184 2955.2028 2961.5389 2962.9304 2965.9594 2967.9937 2970.2085 2970.8943 2971.6516 2974.4522 2975.7537 2983.4213 2985.0608 2996.9236 3002.0508 3013.3629 3016.3158 3028.7796 3033.7299 3042.3859 3043.5912 3051.5768 3052.8763 3066.1910 3067.5878 3068.8035 3070.5855 3.6706 3.1233 3.2133 1.7298 3.2565 1.6472 3.5211 2.9805 1.7001 3.1004 2.5052 3.0984 2.1476 2.3804 1.4136 1.1049 2.4865 2.0830 3.5642 2.3599 2.9761 3.1295 2.6087 2.7924 3.1348 2.6421 2.4315 1.0741 1.1197 1.1267 1.2377 1.3051 1.4299 1.5218 2.4895 2.2355 1.6423 1.6454 2.0060 1.4980 1.5655 1.7081 1.7735 3.3971 2.1814 2.6640 2.2500 2.4987 2.5002 1.9884 1.9464 1.5753 2.2988 1.8897 2.5194 1.6292 1.3023 1.4407 1.3828 1.3294 1.2785 1.2659 1.2791 1.1466 1.1190 1.1693 1.1646 1.1505 1.1011 1.3023 1.3406 1.3998 1.3852 1.4104 1.6542 1.5419 1.5340 1.2191 1.2197 1.1544 1.1022 1.0883 1.0793 1.0778 1.0885 1.1556 1.0786 1.0720 1.0641 1.0734 1.1198 2.1508 1.1950 1.0873 1.0920 1.0587 1.0587 1.0597 1.0599 1.0583 1.0603 1.0605 1.0366 1.0594 1.0368 1.0615 1.0581 1.0633 1.0947 1.0958 1.0989 1.0998 1.0988 1.1039 1.1019 1.1037 1.1027 1.1033 1.1041 1.1004 1.1003 1.0999 1.0992 0.0008 0.0014 0.0030 0.0019 0.0083 0.0064 0.0162 0.0174 0.0118 0.0286 0.0267 0.0376 0.0299 0.0622 0.0447 0.0374 0.0874 0.0773 0.1464 0.1480 0.2628 0.2803 0.2577 0.3015 0.4391 0.4312 0.4618 0.3295 0.3468 0.3587 0.4154 0.4627 0.5708 0.6265 1.0681 1.0159 0.7673 0.7790 0.9864 0.7583 0.8722 0.9803 1.0320 1.9972 1.3833 1.7281 1.4879 1.6826 1.7089 1.3757 1.3791 1.1381 1.7045 1.4190 1.9213 1.3593 1.0989 1.2336 1.2026 1.1959 1.1730 1.1752 1.2136 1.1030 1.0865 1.1409 1.1429 1.1378 1.0970 1.3272 1.3768 1.4691 1.4672 1.5028 1.7856 1.6754 1.6822 1.3934 1.3946 1.4263 1.3699 1.3624 1.3544 1.3558 1.3756 1.4646 1.3698 1.3730 1.3677 1.3831 1.4455 2.7822 1.5500 1.4177 1.4272 5.4187 5.4463 5.4526 5.4769 5.4741 5.4955 5.5039 5.3879 5.5091 5.3945 5.5331 5.5202 5.5763 5.7474 5.7989 5.8349 5.8839 5.8902 5.9663 5.9751 6.0193 6.0186 6.0534 6.0628 6.0951 6.1002 6.1030 6.1064 0.0096 0.0090 0.0021 0.0075 0.1676 0.0089 0.0116 0.2235 0.0541 0.3264 0.4416 0.2255 0.6620 0.9686 0.8755 0.0050 0.9660 0.5209 0.6700 6.8552 1.4213 2.6674 4.7750 1.1238 0.6628 1.4323 3.6147 24.8484 6.5647 0.4917 0.2702 4.0413 2.9999 1.3327 1.6396 4.1552 3.0834 0.2828 5.3927 0.7895 2.9773 0.4283 0.8290 1.3856 0.6638 1.1949 7.5816 2.8739 0.9322 1.8291 3.6168 2.0461 2.0659 2.3350 4.9556 0.1517 1.3172 0.7030 4.0486 1.1891 3.9788 1.3076 1.3914 0.7065 0.0958 1.8933 1.0218 0.6631 0.8703 1.0936 2.3992 1.5123 1.5404 0.7076 0.8384 4.2138 3.4785 22.5195 0.5473 8.3683 12.6395 2.8928 3.6226 3.2338 1.4598 4.2603 0.4339 1.3287 6.2433 5.1425 15.2031 6.3141 2.2706 0.8002 45.4505 6.6866 9.0122 1.1423 13.3397 14.7385 32.3499 52.5317 40.0680 48.7066 35.2627 129.7388 36.5120 38.0660 5.7766 12.9326 5.6159 2.1516 11.9321 24.3223 47.5546 60.8147 63.4837 104.4121 54.6633 121.8933 96.0062 27.6163 57.0946 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 1 1 1 1 1 1 1 1 -0.04 -0.01 -0.03 0.00 0.00 0.03 -0.07 -0.01 0.00 -0.04 -0.03 -0.03 -0.07 0.04 0.04 -0.04 -0.07 -0.07 0.14 -0.03 0.03 0.08 -0.02 -0.02 0.10 0.01 0.11 -0.12 0.10 0.08 -0.04 -0.04 -0.09 0.13 -0.06 -0.10 0.00 0.03 0.09 -0.12 0.14 0.11 0.06 -0.05 -0.16 -0.11 -0.02 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.04 -0.05 -0.03 -0.03 -0.01 0.04 0.05 -0.09 0.01 0.01 -0.03 -0.09 -0.11 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