Gaussian 09 GINC-KIMIK2110 CBGUSER 000028476 EM64L-G09RevD.01 30-Apr-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 156.13909999999998 0 1 AuxInfo=1/0/N:13,10,11,7,12,9,8,6,4,2,3,5,1/E:(2,3)/rA:41CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s6;s8;s5;s5;s9;s12;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9246.inp" -scrdir="/scratch/" chk=000028476.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000028476 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 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 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 3 7 14 4 15 16 5 17 18 6 19 20 10 11 21 8 22 23 24 25 26 9 27 28 12 29 30 31 32 33 34 35 36 13 37 38 39 40 41 1.5432 1.5477 1.5345 1.0953 1.5351 1.0955 1.0975 1.5422 1.0986 1.0989 1.5316 1.0978 1.0964 1.5321 1.5289 1.0957 1.5299 1.0968 1.0961 1.0942 1.0954 1.0952 1.5302 1.0968 1.0965 1.5284 1.0968 1.0968 1.0953 1.0952 1.0955 1.0954 1.0952 1.0943 1.5203 1.0962 1.0961 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 1 1 1 4 4 15 1 1 1 5 5 17 2 2 2 6 6 19 3 3 3 10 10 11 4 4 4 8 8 22 1 1 1 24 24 25 6 6 6 9 9 27 8 8 8 12 12 29 5 5 5 31 31 32 5 5 5 34 34 35 9 9 9 13 13 37 12 12 12 39 39 40 1 1 1 1 1 1 2 2 2 2 2 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 3 7 14 7 14 14 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 10 11 21 11 21 21 8 22 23 22 23 23 24 25 26 25 26 26 9 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 13 37 38 37 38 38 39 40 41 40 41 41 111.6814 111.5963 109.3954 108.588 108.0592 107.3646 115.9887 109.4956 109.3659 106.6934 108.4987 106.3552 116.3618 108.6793 108.3781 108.4843 108.4386 106.0205 115.6876 107.6955 109.4546 108.5076 109.237 105.7909 109.5996 112.4924 109.5041 109.5873 106.9998 108.5004 113.3471 109.2181 109.2536 109.3192 108.5836 106.9173 111.2579 110.8509 111.2389 107.1354 108.1715 108.0213 111.2488 109.3807 109.6011 109.4987 109.8458 107.1749 111.2957 109.5629 109.627 109.4522 109.6797 107.1299 110.8091 110.8024 111.3349 107.6818 107.9986 108.0739 110.7708 111.262 111.3544 107.9444 107.1145 108.2262 111.4857 109.887 109.8469 109.06 109.2344 107.2251 110.9881 110.2593 111.0173 108.0887 108.31 108.0712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 7 14 14 14 2 2 2 7 7 7 14 14 14 2 2 2 3 3 3 14 14 14 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 11 11 11 21 21 21 3 3 3 10 10 10 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 37 37 37 38 38 38 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 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 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 4 15 16 4 15 16 4 15 16 5 17 18 5 17 18 5 17 18 24 25 26 24 25 26 24 25 26 6 19 20 6 19 20 6 19 20 10 11 21 10 11 21 10 11 21 8 22 23 8 22 23 8 22 23 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 9 27 28 9 27 28 9 27 28 12 29 30 12 29 30 12 29 30 13 37 38 13 37 38 13 37 38 39 40 41 39 40 41 39 40 41 -176.4296 -55.66 60.5122 61.8142 -177.4163 -61.2441 -56.8492 63.9203 -179.9075 59.3164 -63.4394 -178.2302 -177.2075 60.0367 -54.7541 -61.0495 176.1947 61.404 -63.2786 177.6122 57.3998 173.1943 54.0851 -66.1273 56.589 -62.5201 177.2674 57.591 179.1382 -66.3024 -64.672 56.8752 171.4346 -178.8977 -57.3505 57.209 179.3666 57.1856 -63.545 -57.7759 -179.9569 59.3124 56.9449 -65.2362 174.0332 176.3545 54.2092 -62.4178 55.2434 -66.9018 176.4712 -59.6387 178.2161 61.5891 177.4612 57.9912 -62.3192 -58.6394 -178.1094 61.5802 58.8109 -60.6592 179.0305 175.3175 55.2405 -65.5894 53.1295 -66.9475 172.2226 -63.377 176.5459 55.716 176.198 55.1045 -62.1248 -61.7131 177.1934 59.9641 54.5942 -66.4992 176.2715 -178.4108 -57.2234 60.0727 -57.3865 63.8009 -178.903 60.0545 -178.7581 -61.462 178.7021 57.6651 -60.0684 57.45 -63.5869 178.6796 -59.8121 179.1509 61.4174 60.1859 179.9268 -60.3353 -178.2958 -58.5548 61.183 -61.3997 58.3412 178.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 246 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 41 41 41 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= 9045 NPrTT= 43722 LenC2= 8050 LenP2D= 25757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.55D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00234 0.00279 0.00291 0.00316 0.00341 0.00348 0.00368 0.00380 0.00388 0.00434 0.00497 0.03073 0.03313 0.03343 0.03442 0.03468 0.03492 0.03495 0.03548 0.03570 0.04608 0.04639 0.04689 0.04708 0.04780 0.04816 0.04825 0.04870 0.04878 0.04940 0.04998 0.05383 0.05425 0.05448 0.05523 0.05538 0.05541 0.05581 0.05630 0.08334 0.08439 0.08461 0.08493 0.08564 0.08767 0.09043 0.12236 0.12271 0.12298 0.12318 0.12417 0.12603 0.12701 0.15932 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16049 0.16221 0.16538 0.16924 0.17013 0.18076 0.21126 0.21863 0.21917 0.21926 0.21978 0.22732 0.23258 0.27797 0.28251 0.28770 0.28832 0.29143 0.29279 0.29403 0.29455 0.29547 0.29898 0.29988 0.32554 0.32966 0.33814 0.33852 0.33915 0.33983 0.34035 0.34037 0.34039 0.34062 0.34093 0.34109 0.34116 0.34142 0.34149 0.34180 0.34189 0.34197 0.34205 0.34212 0.34215 0.34219 0.34236 0.34270 0.34279 0.34317 0.34348 0.34470 0.34677 RFO step: Lambda=-3.39978907D-07. 1 2 3 0.00191093 0.00000246 0.00000000 0.00000105 0.00000013 0.00000013 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.93698 2.93827 2.92555 2.09717 2.92775 2.09591 2.10022 2.93582 2.10099 2.10088 2.92234 2.09771 2.09516 2.92463 2.92421 2.09744 2.92074 2.09914 2.09594 2.08800 2.09098 2.09357 2.92012 2.09878 2.09857 2.92120 2.09848 2.09839 2.09040 2.09086 2.09309 2.09042 2.09350 2.08888 2.91760 2.09641 2.09638 2.09109 2.08943 2.09112 1.94631 1.95025 1.89147 1.90976 1.88452 1.87904 2.02235 1.90265 1.88784 1.88593 1.90247 1.85571 2.04378 1.89031 1.89141 1.89313 1.88338 1.85296 1.99531 1.89245 1.92150 1.89435 1.90621 1.84803 1.91817 1.95867 1.89375 1.92766 1.87765 1.88555 1.97070 1.90650 1.91833 1.90877 1.90140 1.85451 1.95571 1.93481 1.93241 1.87817 1.88034 1.87944 1.98126 1.90481 1.90669 1.90681 1.90735 1.85250 1.97773 1.90833 1.90851 1.90575 1.90635 1.85302 1.94249 1.94220 1.93078 1.88490 1.88064 1.88033 1.93502 1.93003 1.95462 1.88046 1.87933 1.88162 1.97247 1.90436 1.90487 1.91223 1.91237 1.85373 1.93654 1.94738 1.93638 1.88165 1.87736 1.88175 3.13476 -1.01730 0.99352 0.99116 3.12228 -1.15009 -1.07643 1.05469 3.06551 1.02993 -1.11622 -3.11924 -3.08667 1.05037 -0.95264 -1.04621 3.09083 1.08781 -1.08359 3.10094 1.01616 3.03531 0.93666 -1.14813 0.99139 -1.10726 3.09115 1.05844 -3.10898 -1.09470 -1.08154 1.03423 3.04851 -3.09123 -0.97547 1.03881 -3.12581 1.00510 -1.07709 -0.98111 -3.13339 1.06761 1.01921 -1.13307 3.06793 3.07196 0.94405 -1.08426 0.95725 -1.17067 3.08422 -1.04986 3.10540 1.07710 3.09330 0.98999 -1.09966 -1.01954 -3.12284 1.07069 1.03457 -1.06873 3.12480 3.09440 1.00976 -1.08925 0.94746 -1.13719 3.04699 -1.10179 3.09675 0.99774 3.13520 1.00386 -1.01456 -1.02134 3.13050 1.11208 0.99872 -1.13262 3.13214 -3.13260 -1.00247 1.01955 -1.00237 1.12776 -3.13340 1.01753 -3.13552 -1.11350 -3.13855 1.01263 -1.00601 1.01306 -1.11894 -3.13759 -1.00631 -3.13832 1.12622 1.04550 -3.13905 -1.04040 -3.11009 -1.01146 1.08719 -1.08283 1.01580 3.11445 0.00003 -0.00006 0.00006 -0.00006 0.00002 0.00006 -0.00009 0.00000 -0.00002 0.00000 0.00005 0.00001 0.00004 0.00006 0.00008 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00005 -0.00002 -0.00002 0.00011 -0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00010 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00005 -0.00003 0.00001 0.00000 -0.00004 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00004 0.00005 -0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00005 0.00003 -0.00004 -0.00001 -0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00003 -0.00001 0.00007 -0.00002 -0.00002 -0.00003 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-0.00067 -0.00137 -0.00117 -0.00098 -0.00149 -0.00129 -0.00110 -0.00165 -0.00145 -0.00126 -0.00130 -0.00110 -0.00136 -0.00115 -0.00095 -0.00121 -0.00092 -0.00072 -0.00098 -0.00053 -0.00052 -0.00054 -0.00116 -0.00114 -0.00117 -0.00114 -0.00113 -0.00115 0.00076 0.00091 0.00055 0.00044 0.00060 0.00023 0.00049 0.00064 0.00027 0.00121 0.00120 0.00117 0.00116 0.00114 0.00111 0.00143 0.00142 0.00139 0.00056 0.00078 0.00056 0.00051 0.00072 0.00051 0.00059 0.00080 0.00059 0.00133 0.00122 0.00114 0.00159 0.00148 0.00141 0.00170 0.00159 0.00151 0.00172 0.00180 0.00180 0.00169 0.00177 0.00177 0.00195 0.00202 0.00202 0.00109 0.00100 0.00109 0.00106 0.00097 0.00106 0.00102 0.00093 0.00103 0.00062 0.00061 0.00069 0.00068 0.00067 0.00076 0.00066 0.00065 0.00074 0.00069 0.00067 0.00051 0.00074 0.00073 0.00056 0.00066 0.00064 0.00048 0.00000 -0.00011 0.00015 -0.00020 0.00008 0.00014 -0.00029 -0.00002 -0.00006 -0.00003 0.00013 0.00002 0.00013 0.00020 0.00023 -0.00009 0.00002 -0.00003 -0.00004 0.00008 0.00005 -0.00014 0.00016 -0.00009 -0.00008 0.00034 -0.00012 -0.00012 0.00001 0.00004 -0.00007 0.00001 -0.00011 0.00001 0.00032 -0.00007 -0.00007 -0.00004 0.00001 -0.00003 0.00004 -0.00011 0.00042 -0.00013 -0.00021 -0.00001 -0.00007 0.00036 -0.00007 0.00058 -0.00072 -0.00009 0.00004 -0.00035 -0.00001 -0.00001 0.00030 0.00002 0.00038 -0.00016 0.00019 0.00002 -0.00022 -0.00026 -0.00026 0.00018 0.00017 0.00004 -0.00032 0.00019 0.00015 -0.00005 -0.00025 -0.00002 -0.00004 0.00022 -0.00025 0.00023 0.00034 -0.00029 -0.00008 0.00003 -0.00002 -0.00003 0.00003 -0.00015 -0.00006 0.00025 -0.00003 -0.00010 0.00002 -0.00006 -0.00006 0.00024 -0.00014 0.00025 0.00030 -0.00037 -0.00002 -0.00004 0.00004 0.00025 0.00004 0.00000 -0.00035 -0.00001 0.00030 -0.00008 -0.00008 -0.00016 -0.00011 0.00013 0.00025 0.00010 0.00015 -0.00025 0.00004 -0.00031 0.00093 0.00194 0.00199 0.00115 0.00216 0.00221 0.00096 0.00197 0.00201 -0.00171 -0.00144 -0.00128 -0.00192 -0.00165 -0.00149 -0.00212 -0.00185 -0.00169 -0.00137 -0.00099 -0.00140 -0.00125 -0.00087 -0.00128 -0.00092 -0.00054 -0.00095 -0.00174 -0.00158 -0.00188 -0.00262 -0.00247 -0.00276 -0.00246 -0.00230 -0.00260 0.00072 0.00073 0.00028 0.00028 0.00029 -0.00016 0.00045 0.00046 0.00001 0.00111 0.00106 0.00097 0.00105 0.00101 0.00091 0.00146 0.00142 0.00132 0.00041 0.00081 0.00049 0.00048 0.00088 0.00056 0.00054 0.00094 0.00063 0.00034 0.00014 -0.00005 0.00052 0.00032 0.00013 0.00077 0.00058 0.00039 -0.00010 0.00013 -0.00018 -0.00008 0.00015 -0.00016 0.00015 0.00038 0.00008 0.00146 0.00130 0.00154 0.00130 0.00113 0.00137 0.00148 0.00132 0.00156 -0.00021 -0.00014 -0.00021 -0.00002 0.00004 -0.00002 -0.00024 -0.00018 -0.00024 0.00059 0.00051 0.00028 0.00057 0.00049 0.00027 0.00057 0.00049 0.00026 2.93699 2.93816 2.92570 2.09698 2.92783 2.09605 2.09993 2.93580 2.10093 2.10085 2.92247 2.09773 2.09530 2.92483 2.92444 2.09735 2.92076 2.09911 2.09589 2.08807 2.09103 2.09343 2.92028 2.09868 2.09848 2.92154 2.09836 2.09827 2.09042 2.09090 2.09302 2.09044 2.09339 2.08889 2.91793 2.09633 2.09630 2.09105 2.08944 2.09109 1.94635 1.95014 1.89190 1.90963 1.88431 1.87903 2.02227 1.90301 1.88777 1.88651 1.90175 1.85562 2.04382 1.88997 1.89140 1.89313 1.88368 1.85297 1.99569 1.89229 1.92168 1.89437 1.90599 1.84777 1.91791 1.95885 1.89392 1.92770 1.87733 1.88574 1.97085 1.90645 1.91808 1.90875 1.90135 1.85473 1.95546 1.93505 1.93275 1.87788 1.88026 1.87947 1.98124 1.90478 1.90673 1.90666 1.90729 1.85275 1.97770 1.90823 1.90853 1.90570 1.90629 1.85326 1.94236 1.94244 1.93108 1.88452 1.88062 1.88030 1.93506 1.93029 1.95466 1.88046 1.87898 1.88161 1.97277 1.90429 1.90479 1.91207 1.91226 1.85386 1.93678 1.94748 1.93653 1.88140 1.87740 1.88144 3.13569 -1.01536 0.99550 0.99231 3.12444 -1.14788 -1.07547 1.05666 3.06752 1.02822 -1.11766 -3.12052 -3.08858 1.04872 -0.95413 -1.04833 3.08898 1.08612 -1.08496 3.09995 1.01476 3.03406 0.93579 -1.14941 0.99048 -1.10780 3.09019 1.05670 -3.11057 -1.09658 -1.08416 1.03176 3.04574 -3.09369 -0.97777 1.03621 -3.12509 1.00583 -1.07681 -0.98083 -3.13309 1.06745 1.01966 -1.13261 3.06794 3.07307 0.94511 -1.08328 0.95830 -1.16966 3.08513 -1.04841 3.10682 1.07843 3.09370 0.99080 -1.09917 -1.01906 -3.12196 1.07126 1.03511 -1.06779 3.12543 3.09474 1.00990 -1.08930 0.94798 -1.13686 3.04712 -1.10102 3.09733 0.99813 3.13509 1.00398 -1.01474 -1.02143 3.13064 1.11192 0.99887 -1.13224 3.13222 -3.13114 -1.00117 1.02109 -1.00108 1.12890 -3.13203 1.01901 -3.13420 -1.11195 -3.13876 1.01249 -1.00622 1.01304 -1.11890 -3.13761 -1.00656 -3.13850 1.12598 1.04609 -3.13854 -1.04012 -3.10952 -1.01097 1.08746 -1.08226 1.01629 3.11471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000025 0.007039 0.001911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.020976e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 3 7 14 4 15 16 5 17 18 6 19 20 10 11 21 8 22 23 24 25 26 9 27 28 12 29 30 31 32 33 34 35 36 13 37 38 39 40 41 1.5542 1.5549 1.5481 1.1098 1.5493 1.1091 1.1114 1.5536 1.1118 1.1117 1.5464 1.1101 1.1087 1.5476 1.5474 1.1099 1.5456 1.1108 1.1091 1.1049 1.1065 1.1079 1.5453 1.1106 1.1105 1.5458 1.1105 1.1104 1.1062 1.1064 1.1076 1.1062 1.1078 1.1054 1.5439 1.1094 1.1094 1.1066 1.1057 1.1066 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 2 2 2 3 3 7 1 1 1 4 4 15 1 1 1 5 5 17 2 2 2 6 6 19 3 3 3 10 10 11 4 4 4 8 8 22 1 1 1 24 24 25 6 6 6 9 9 27 8 8 8 12 12 29 5 5 5 31 31 32 5 5 5 34 34 35 9 9 9 13 13 37 12 12 12 39 39 40 1 1 1 1 1 1 2 2 2 2 2 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 3 7 14 7 14 14 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 10 11 21 11 21 21 8 22 23 22 23 23 24 25 26 25 26 26 9 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 13 37 38 37 38 38 39 40 41 40 41 41 111.5156 111.7408 108.3734 109.4213 107.9751 107.661 115.8719 109.0139 108.1654 108.0556 109.0037 106.3243 117.0999 108.307 108.3697 108.4686 107.9095 106.1665 114.3228 108.4295 110.0936 108.5384 109.2178 105.8842 109.903 112.2236 108.5041 110.4465 107.5816 108.0338 112.913 109.2347 109.9124 109.3645 108.942 106.2553 112.0539 110.8566 110.7187 107.6112 107.7356 107.684 113.518 109.1374 109.2454 109.2523 109.2832 106.1405 113.3154 109.3394 109.3497 109.1916 109.2256 106.1702 111.2966 111.2797 110.6254 107.9967 107.7528 107.7352 110.8684 110.5828 111.9914 107.7424 107.6776 107.8087 113.0143 109.1121 109.141 109.5629 109.5705 106.2112 110.9553 111.5769 110.9463 107.8106 107.5651 107.8161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3 3 3 7 7 7 14 14 14 2 2 2 7 7 7 14 14 14 2 2 2 3 3 3 14 14 14 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 11 11 11 21 21 21 3 3 3 10 10 10 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 37 37 37 38 38 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 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 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 4 15 16 4 15 16 4 15 16 5 17 18 5 17 18 5 17 18 24 25 26 24 25 26 24 25 26 6 19 20 6 19 20 6 19 20 10 11 21 10 11 21 10 11 21 8 22 23 8 22 23 8 22 23 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 9 27 28 9 27 28 9 27 28 12 29 30 12 29 30 12 29 30 13 37 38 13 37 38 13 37 38 39 40 41 39 40 41 39 40 179.6087 -58.2869 56.9244 56.7893 178.8937 -65.895 -61.6749 60.4295 175.6407 59.0105 -63.9547 -178.7191 -176.8529 60.1818 -54.5825 -59.9434 177.0914 62.327 -62.0852 177.671 58.2217 173.9103 53.6665 -65.7828 56.8027 -63.4412 177.1096 60.6441 -178.1316 -62.7218 -61.9674 59.2569 174.6667 -177.1146 -55.8903 59.5194 -179.0956 57.5879 -61.7126 -56.2133 -179.5298 61.1697 58.3963 -64.9201 175.7793 176.0105 54.0898 -62.1232 54.8463 -67.0743 176.7126 -60.1528 177.9266 61.7135 177.2328 56.7225 -63.0058 -58.4152 -178.9255 61.3462 59.2767 -61.2336 179.0381 177.2963 57.8548 -62.4095 54.2855 -65.156 174.5796 -63.128 177.4305 57.1662 179.6337 57.5167 -58.1303 -58.5188 179.3642 63.7172 57.2226 -64.8944 179.4586 -179.485 -57.4371 58.416 -57.4317 64.6162 -179.5308 58.3 -179.6521 -63.799 -179.8258 58.0194 -57.6403 58.044 -64.1108 -179.7706 -57.6575 -179.8123 64.5279 59.9029 -179.8542 -59.6105 -178.1952 -57.9523 62.2914 -62.0417 58.2012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.13909999999998 AuxInfo=1/0/N:13,10,11,7,12,9,8,6,4,2,3,5,1/E:(2,3)/rA:41CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s6;s8;s5;s5;s9;s12;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.543250 0.000000 1.547684 2.557685 0.000000 2.610447 1.535118 3.962978 0.000000 2.625536 3.130221 1.542210 4.548256 0.000000 3.169215 2.596246 4.576235 1.531554 4.984211 0.000000 1.534509 2.545503 2.502821 3.132473 3.930271 3.782715 0.000000 4.614210 3.952635 6.071847 2.557976 6.506600 1.529860 4.962520 0.000000 5.516416 5.121872 6.921002 3.906004 7.243189 2.525642 5.901074 1.530211 0.000000 3.941492 4.525303 2.512182 6.005568 1.532130 6.512661 5.005096 8.036014 8.760925 0.000000 3.117032 3.714638 2.553448 4.825689 1.528918 4.778297 4.493842 6.251745 6.680293 2.501126 0.000000 6.924871 6.440596 8.373416 5.081182 8.737828 3.884447 7.162859 2.525183 1.528448 10.261959 8.202999 0.000000 7.958398 7.640900 9.348980 6.388993 9.635001 5.044948 8.224499 3.878333 2.519821 11.128401 8.901464 1.520259 0.000000 1.095265 2.168837 2.155436 2.840224 2.866360 2.822774 2.134838 4.275816 4.907971 4.247800 2.777504 6.378193 7.263348 0.000000 2.170330 1.095546 2.759147 2.126734 2.739264 2.843508 3.487878 4.220711 5.267373 4.161189 3.192737 6.626918 7.759576 2.521993 0.000000 2.170087 1.097463 2.796361 2.151764 3.465725 3.514070 2.792306 4.707784 6.009494 4.637438 4.398034 7.231229 8.515057 3.071732 1.755498 0.000000 2.165978 2.811470 1.098634 4.265567 2.158648 5.174430 2.718896 6.610767 7.620306 2.710455 3.486068 9.015379 10.093033 3.056748 3.124214 2.602998 0.000000 2.162227 3.493740 1.098859 4.761994 2.158220 5.202379 2.670650 6.671446 7.380072 2.703040 2.823564 8.839161 9.711131 2.474185 3.769311 3.780017 1.755233 0.000000 3.520878 2.141539 4.698110 1.097783 5.087315 2.148997 4.107848 2.751571 4.192291 6.500784 5.430349 5.192307 6.579523 3.819792 2.400655 2.432615 4.874148 5.607697 0.000000 2.911832 2.163278 4.331276 1.096383 5.205996 2.157361 2.857772 2.796420 4.186249 6.595049 5.595486 5.194600 6.550212 3.261425 3.036687 2.458086 4.499564 5.013245 1.749927 0.000000 2.906737 2.830093 2.169660 4.229477 1.095730 4.812877 4.293642 6.279146 7.134160 2.128310 2.145085 8.580174 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6.654509 5.180214 5.127517 7.841288 9.004803 3.060385 3.779740 2.586533 2.567313 3.086119 4.254406 3.040360 4.498672 5.079192 4.148428 1.773197 1.772465 0.000000 4.809703 4.231492 6.336821 2.763518 6.997024 2.158017 4.817157 1.096787 2.159834 8.501486 6.887047 2.742122 4.151557 4.596380 4.737411 4.841291 6.774805 6.881345 3.027086 2.552304 6.820088 3.061668 2.514788 3.941580 5.600461 5.310774 0.000000 5.188877 4.235990 6.568668 2.821220 6.867516 2.160598 5.657561 1.096471 2.164026 8.384206 6.687241 2.768568 4.184899 4.973052 4.353315 4.865041 7.022065 7.292062 2.567076 3.177800 6.470356 2.485589 3.055644 5.022106 6.541042 6.114993 1.765054 0.000000 5.307466 5.224932 6.702612 4.158324 7.133757 2.741825 5.554896 2.160692 1.096838 8.615505 6.499900 2.157730 2.738904 4.584453 5.473711 6.163561 7.467345 7.006923 4.691577 4.328062 7.191361 3.098681 2.461532 4.785186 6.000833 6.410443 2.513429 3.068359 0.000000 5.682296 5.253409 6.954114 4.214232 7.041668 2.765524 6.321106 2.161497 1.096819 8.535223 6.325839 2.160621 2.761111 4.994123 5.172725 6.203937 7.721760 7.443441 4.421039 4.735914 6.893484 2.561415 3.037202 5.727316 6.912110 7.112127 3.066099 2.503950 1.764864 0.000000 4.782516 5.182996 3.475325 6.613551 2.177040 7.033520 5.975636 8.532333 9.191714 1.095318 2.740718 10.690359 11.506434 4.982972 4.616605 5.333542 3.710738 3.726442 7.002878 7.317046 2.461686 6.548172 6.965999 6.898724 6.051517 6.181650 9.102023 8.799475 9.111039 8.844938 0.000000 4.216218 4.672532 2.743703 6.204241 2.176841 6.939848 5.101658 8.442537 9.314522 1.095166 3.463138 10.782211 11.750074 4.761748 4.418766 4.523897 2.481594 3.025217 6.627459 6.696988 2.473621 6.709222 6.854695 6.130406 5.183956 5.041761 8.821392 8.738867 9.211693 9.166170 1.768557 0.000000 4.244548 5.131376 2.787000 6.570395 2.183745 6.965127 5.122073 8.493477 9.115285 1.095469 2.772445 10.632093 11.415445 4.428248 4.900943 5.317354 3.095807 2.521598 7.194527 7.077022 3.056881 6.688871 6.647460 6.112372 4.912257 5.378431 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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 1.17430 0.81411 0.72327 0.55307 0.87345 0.88640 0.86638 0.03026 0.04522 0.03988 1.17427 0.81415 0.72333 0.63426 0.87353 0.91821 0.87909 0.09092 0.21025 0.13333 1.17431 0.81411 0.72423 0.64029 0.87235 0.88605 0.90203 0.09785 0.13873 0.17485 1.17426 0.81418 0.72216 0.62473 0.86774 0.89390 0.91201 0.05885 0.16886 0.18092 1.17430 0.81417 0.72595 0.52756 0.86073 0.85932 0.90547 0.00081 0.02620 0.14729 1.17426 0.81420 0.72540 0.59922 0.87061 0.89131 0.91388 0.05520 0.15014 0.19491 1.17422 0.81426 0.72485 0.70117 0.92401 0.89092 0.90718 0.24380 0.17258 0.21572 1.17426 0.81419 0.72499 0.60602 0.87063 0.89449 0.90930 0.05525 0.14927 0.18254 1.17427 0.81421 0.72643 0.59598 0.87082 0.89330 0.90822 0.04979 0.15327 0.17678 1.17424 0.81426 0.72631 0.68941 0.87697 0.92009 0.92020 0.14122 0.23097 0.23409 1.17423 0.81430 0.72648 0.68395 0.91662 0.89104 0.91392 0.21720 0.17128 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:13,10,11,7,12,9,8,6,4,2,3,5,1/E:(2,3)/rA:41CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s6;s8;s5;s5;s9;s12;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.554183 0.000000 1.554866 2.570145 0.000000 2.630063 1.549299 3.988895 0.000000 2.651792 3.157160 1.553570 4.616796 0.000000 3.195956 2.601039 4.622831 1.546434 5.077072 0.000000 1.548136 2.568011 2.532811 3.110602 3.973736 3.762501 0.000000 4.650291 3.974085 6.126869 2.577098 6.616434 1.545590 4.936899 0.000000 5.626876 5.185167 7.055782 3.964125 7.421269 2.585103 5.962227 1.545261 0.000000 3.979775 4.555890 2.538865 6.071423 1.547649 6.617487 5.061269 8.156395 8.962910 0.000000 3.154137 3.756373 2.574220 4.932951 1.547423 4.910402 4.541257 6.409116 6.907009 2.542233 0.000000 7.050423 6.524637 8.520093 5.159324 8.930609 3.967554 7.235926 2.582306 1.545833 10.476084 8.448194 0.000000 8.143701 7.761658 9.559639 6.503582 9.878245 5.161817 8.374322 3.961018 2.576722 11.404275 9.193793 1.543929 0.000000 1.109777 2.175875 2.171229 2.883736 2.889805 2.867225 2.161205 4.335482 5.044748 4.296057 2.802034 6.532412 7.476653 0.000000 2.183758 1.109107 2.788620 2.166935 2.778185 2.846378 3.518187 4.247569 5.311181 4.212228 3.220075 6.695921 7.846464 2.500107 0.000000 2.174323 1.111388 2.765093 2.181031 3.430286 3.541299 2.839698 4.753685 6.091262 4.590183 4.393368 7.335308 8.653964 3.083336 1.777142 0.000000 2.177083 2.825885 1.111795 4.271191 2.178074 5.206021 2.750295 6.644420 7.732091 2.727752 3.519997 9.135519 10.278330 3.082385 3.175480 2.562614 0.000000 2.177865 3.518644 1.111738 4.797584 2.170667 5.259602 2.704780 6.735726 7.537188 2.736944 2.835549 9.007745 9.956178 2.499039 3.803011 3.770741 1.777735 0.000000 3.557628 2.172548 4.742323 1.110062 5.178925 2.171469 4.101297 2.768505 4.221841 6.584639 5.565368 5.238625 6.648985 3.877148 2.474096 2.467665 4.893765 5.661550 0.000000 2.916973 2.193135 4.333390 1.108713 5.253452 2.179318 2.805490 2.820471 4.257020 6.633522 5.683061 5.287061 6.688854 3.299790 3.090861 2.516369 4.477307 5.018913 1.770642 0.000000 2.911466 2.825981 2.177157 4.266661 1.109918 4.866839 4.320726 6.351765 7.256565 2.159834 2.165604 8.718512 9.739233 3.274624 2.195793 2.974552 2.499621 3.082196 4.609478 5.018417 0.000000 3.467028 2.803797 4.670911 2.181098 4.774956 1.110815 4.398804 2.182040 2.821094 6.314356 4.409130 4.264357 5.289150 3.005400 2.598656 3.805509 5.350143 5.360002 2.545457 3.094652 4.481741 0.000000 2.886518 2.875628 4.341255 2.188592 4.945758 1.109121 3.279327 2.175298 2.803643 6.455568 4.650423 4.244510 5.268122 2.307921 3.253145 3.882937 5.048322 4.764159 3.093836 2.527627 4.982545 1.775892 0.000000 2.214076 2.862433 3.512260 2.812444 4.836835 3.265999 1.104920 4.192347 5.195606 6.048166 5.208022 6.363389 7.518320 2.503941 3.861276 3.274075 3.794175 3.708779 3.836721 2.264917 5.089898 4.109438 2.730686 0.000000 2.200188 3.532040 2.733109 4.144266 4.204185 4.582062 1.106498 5.746859 6.599322 5.095480 4.659701 7.884230 8.903764 2.530299 4.361630 3.826760 3.037865 2.433438 5.170986 3.849698 4.793610 5.163341 3.899107 1.784655 0.000000 2.199468 2.812699 2.831033 3.419581 4.308363 4.417942 1.107870 5.509780 6.698184 5.224672 5.178157 7.892154 9.131871 3.092641 3.828276 2.635004 2.589887 3.118678 4.225421 2.963013 4.528171 5.083012 4.138258 1.787180 1.787866 0.000000 4.835501 4.270883 6.374750 2.798846 7.091806 2.178953 4.769503 1.110625 2.180157 8.600525 7.022911 2.806985 4.248304 4.644662 4.788633 4.916685 6.793250 6.918425 3.072671 2.585777 6.889738 3.096374 2.533583 3.864955 5.562664 5.251942 0.000000 5.211590 4.234950 6.613203 2.805336 6.982079 2.180273 5.607791 1.110514 2.180476 8.504208 6.869262 2.814225 4.251453 5.032113 4.380910 4.871183 7.032773 7.349394 2.536052 3.155394 6.546553 2.534290 3.091912 4.944134 6.518966 6.036919 1.775518 0.000000 5.450048 5.321986 6.866643 4.251906 7.324423 2.812036 5.662835 2.181168 1.110466 8.835777 6.718156 2.179753 2.804344 4.743028 5.533951 6.289256 7.618445 7.192175 4.759253 4.441464 7.327347 3.142232 2.573336 4.871302 6.137790 6.509835 2.539715 3.096849 0.000000 5.795138 5.300445 7.098310 4.260855 7.229146 2.819814 6.391762 2.181267 1.110420 8.753069 6.569789 2.180159 2.801825 5.133297 5.193637 6.259769 7.841414 7.617826 4.434540 4.798319 7.015767 2.600087 3.132881 5.770570 7.023717 7.163959 3.096711 2.534692 1.775662 0.000000 4.834962 5.227267 3.513639 6.704154 2.205101 7.164779 6.044615 8.685006 9.419727 1.106194 2.792699 10.933152 11.803438 5.041804 4.678251 5.296708 3.741574 3.769009 7.114062 7.382529 2.507443 6.707887 7.081542 6.982860 6.125987 6.239643 9.234954 8.960073 9.348613 9.088544 0.000000 4.249512 4.698708 2.772176 6.247990 2.205070 7.023465 5.151263 8.535318 9.487407 1.106435 3.514744 10.963500 11.994199 4.808660 4.481324 4.467378 2.494352 3.062808 6.685972 6.710185 2.520181 6.824398 6.933379 6.191089 5.240686 5.076472 8.894196 8.820975 9.412219 9.353182 1.790018 0.000000 4.286228 5.169590 2.813958 6.643259 2.197658 7.079748 5.179875 8.623651 9.340365 1.107614 2.806742 10.869714 11.727121 4.483603 4.954228 5.284448 3.113845 2.550083 7.285707 7.117655 3.091005 6.836773 6.750445 6.188021 4.974068 5.423658 9.015911 9.088683 9.084954 9.168612 1.788197 1.788192 0.000000 4.188307 4.573513 3.535916 5.722518 2.199488 5.648841 5.619508 7.094694 7.509017 2.753594 1.106205 9.029896 9.700328 3.847256 3.841655 5.156746 4.357707 3.821191 6.219748 6.567347 2.533318 4.980985 5.497920 6.275409 5.760296 6.209346 7.810393 7.458627 7.390018 7.029882 2.544589 3.780552 3.100586 0.000000 3.456059 4.415411 2.815984 5.537481 2.197082 5.408616 4.601377 6.883172 7.267965 2.837773 1.107835 8.810967 9.465811 2.968802 4.083817 5.073148 3.823980 2.627110 6.305569 6.158203 3.094684 5.021448 4.930595 5.282215 4.457444 5.328894 7.416670 7.479809 6.913064 6.993459 3.203854 3.850632 2.651225 1.788266 0.000000 2.865976 3.281029 2.872381 4.198177 2.213019 3.948674 4.296875 5.402919 5.829512 3.517507 1.105388 7.367951 8.100503 2.269374 2.712114 4.128657 3.875254 3.272147 4.838607 5.018105 2.510815 3.375073 3.718807 4.755593 4.559261 5.047797 6.080907 5.878906 5.670788 5.466278 3.793363 4.382726 3.845976 1.785551 1.788361 0.000000 7.166496 6.704171 8.692294 5.269605 9.280839 4.249449 7.115145 2.809026 2.177907 10.817735 8.914767 1.109371 2.182073 6.733348 7.046468 7.437358 9.237213 9.136473 5.403786 5.161797 9.111579 4.792227 4.431509 6.145261 7.742372 7.707669 2.576325 3.138482 2.531835 3.093622 11.367476 11.237872 11.174922 9.594770 9.224768 7.870871 0.000000 7.431176 6.685257 8.875630 5.274215 9.205706 4.253287 7.706088 2.806509 2.178271 10.750212 8.804408 1.109355 2.182160 7.013438 6.781323 7.409959 9.420506 9.474690 5.116857 5.468465 8.862504 4.455448 4.777610 6.877840 8.460573 8.265040 3.122871 2.581517 3.093602 2.535589 11.154863 11.187818 11.243219 9.321534 9.286344 7.725864 1.774411 0.000000 8.303170 7.878822 9.634395 6.725142 9.778657 5.323016 8.725331 4.283320 2.844248 11.284163 8.988288 2.197773 1.106559 7.580665 7.807763 8.811160 10.402763 10.061393 6.818865 7.079822 9.603535 5.216340 5.492535 7.964590 9.263499 9.517041 4.812528 4.471315 3.168776 2.616287 11.584603 11.931483 11.635644 9.378722 9.302393 7.888302 3.108264 2.547474 0.000000 9.125956 8.688217 10.571137 7.356772 10.923414 6.101587 9.282738 4.781047 3.540464 12.456783 10.277418 2.204950 1.105679 8.504954 8.804133 9.529031 11.250093 10.981763 7.422206 7.467537 10.752698 6.279341 6.256898 8.378805 9.829851 9.990322 4.935139 4.941692 3.820059 3.819645 12.862862 13.017961 12.795802 10.783687 10.561572 9.182826 2.530015 2.531691 1.787587 0.000000 8.062889 7.892630 9.461750 6.719604 9.846715 5.317608 8.202318 4.283452 2.841835 11.345699 9.093606 2.197669 1.106571 7.317564 8.038030 8.832274 10.233330 9.738420 7.036581 6.842659 9.832364 5.505918 5.189597 7.334995 8.605638 9.031992 4.474063 4.815542 2.616278 3.160628 11.787461 11.975715 11.565883 9.648488 9.236879 8.027792 2.548873 3.108297 1.785510 1.787658 0.000000 1.4216248 0.2133072 0.1998980 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= 182 182 182 182 182 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 9045 NPrTT= 43722 LenC2= 8001 LenP2D= 25491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.69D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -510.981734341412 -511.130721485284 -0.148987143872 -511.442043647001 -0.311322161717 -511.442079187796 -0.000035540795 -511.443291831701 -0.001212643905 -511.443299567817 -0.000007736116 -511.443486098542 -0.000186530724 -511.443486165567 -0.000000067025 -511.443486280290 -0.000000114723 -511.443486290962 -0.000000010672 -511.443486291449 -0.000000000487 -511.443486291487 -0.000000000038 -511.443486291492 -0.000000000005 -511.443486291 13 5.091384342819e+02 -2.834765945892e+03 9.891058050609e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626668. IVT= 125024 IEndB= 125024 NGot= 2818572288 MDV= 2667215129 LenX= 2667215129 LenY= 2667180092 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.19736288e-02 -8.41369671e-03 -6.52660191e-02 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 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 0.007434107 -0.005377099 -0.002365650 -0.003471809 0.004979119 0.002965770 -0.005824375 0.003252645 -0.004424318 0.000124888 -0.002907505 -0.000230694 0.004849439 -0.000529257 0.006001193 0.003949246 -0.004918338 -0.001634519 -0.003890035 0.001524651 0.000808662 0.006479974 0.005666209 0.003835878 -0.003406418 -0.009006922 -0.006156917 0.001620209 -0.000925939 -0.003193319 -0.004120678 0.000949457 -0.002791942 0.001201952 0.004866145 0.003023560 -0.007018485 0.000358174 0.000157900 -0.004454537 0.007209240 0.002151486 0.003702809 0.007541951 -0.004100080 0.005512349 -0.005897801 -0.002314228 0.003567389 -0.006613818 -0.003312138 0.002522662 0.001660117 0.007204398 -0.002485693 -0.001450277 -0.007652045 -0.002774012 -0.007241753 0.003713711 -0.003464249 -0.001997069 -0.007829779 0.002073065 0.008134709 -0.002569656 0.001503600 0.001967260 0.008052934 -0.007013222 -0.003264600 0.000876871 0.003390618 0.000594151 0.006404650 0.003253787 -0.006005318 -0.003146266 -0.002012315 -0.007514580 0.002211577 -0.002402759 -0.000959440 -0.007804113 0.002033534 0.000825565 0.007620172 0.001458506 0.007460820 -0.002174608 0.002767122 0.005918235 -0.003283338 0.004806127 -0.005691247 -0.001893221 0.001990961 0.000995169 0.007004420 0.002482788 0.006036899 -0.002847325 0.001198106 0.000759061 0.007457813 -0.007815924 0.000200893 0.000366289 -0.000270148 -0.007941074 0.001388920 -0.000996850 -0.001650434 -0.007885554 0.000650761 0.007201305 -0.001664106 -0.008276168 0.000745084 0.000790452 0.001123676 0.001045613 0.007237162 0.009006922 0.004485616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -511.448893358919 -511.449061441763 -0.000168082844 -511.449061259637 0.000000182127 -511.449263253541 -0.000201993904 -511.449263465468 -0.000000211927 -511.449263465269 0.000000000199 -511.449263486057 -0.000000020788 -511.449263486291 -0.000000000235 -511.449263486309 -0.000000000018 -511.449263486319 -0.000000000010 -511.449263486 10 5.084037522219e+02 -2.814474131798e+03 9.794066845324e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626668. IVT= 125024 IEndB= 125024 NGot= 2818572288 MDV= 2667215129 LenX= 2667215129 LenY= 2667180092 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= 17391 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 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 -9.892905 -9.889495 -9.884209 -9.881521 -9.881437 -9.881134 -9.881043 -9.880159 -9.879012 -9.876187 -9.874335 -9.874138 -9.873271 -0.736886 -0.719844 -0.701398 -0.678539 -0.641995 -0.605141 -0.599495 -0.593365 -0.545714 -0.519122 -0.506746 -0.498636 -0.471415 -0.420756 -0.413518 -0.401496 -0.388174 -0.375470 -0.373988 -0.371710 -0.354701 -0.348904 -0.345094 -0.332371 -0.330861 -0.327357 -0.313955 -0.309418 -0.305286 -0.300080 -0.292097 -0.284704 -0.278949 -0.274538 -0.272610 -0.268539 -0.263807 -0.255575 -0.252325 -0.248690 0.079488 0.081662 0.093601 0.095851 0.101484 0.108641 0.112908 0.116452 0.126800 0.132697 0.135088 0.143294 0.150190 0.151185 0.156062 0.158942 0.161213 0.162158 0.169838 0.172706 0.177719 0.179635 0.184068 0.187839 0.192099 0.195409 0.201917 0.203801 0.206094 0.211750 0.217989 0.221277 0.230416 0.236471 0.239742 0.249467 0.251401 0.261075 0.265063 0.267620 0.274179 0.277818 0.283167 0.292231 0.302495 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1.868703 2.147852 2.954164 3.067268 3.055041 3.011903 2.928036 3.167563 3.112150 3.048456 2.998147 2.827350 2.889458 2.972078 2.937627 2.653440 2.741051 2.635528 2.585792 2.627920 2.616588 2.702875 2.646114 2.668743 2.628818 2.690342 2.666583 2.555003 2.557640 2.667316 2.586659 2.672972 2.688495 2.782207 2.624104 2.673502 2.698451 2.748350 2.770214 2.783677 2.852175 2.839236 57.418245 57.416814 57.414914 57.410085 57.405342 57.397620 57.395375 57.396572 57.382265 57.383479 57.372526 57.387405 57.370784 5.084037522219D+02 PT900.900S 2017-04-30T17:13:53.000+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 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 -0.006339 -0.451351 -0.424809 -0.417596 -0.041799 -0.389140 -0.768705 -0.380954 -0.363088 -0.727775 -0.731910 -0.369914 -0.703674 0.223869 0.204200 0.203050 0.191267 0.190950 0.196108 0.203684 0.217424 0.196028 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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 -0.007199 -0.436335 -0.407655 -0.400343 -0.036983 -0.384223 -0.757968 -0.361977 -0.354558 -0.717094 -0.719456 -0.355160 -0.696459 0.214112 0.199570 0.195443 0.185078 0.183901 0.190795 0.199128 0.209004 0.188836 0.200713 0.219466 0.210851 0.208187 0.186839 0.184756 0.186513 0.186895 0.211099 0.212307 0.204002 0.209458 0.205985 0.219321 0.194583 0.194560 0.209663 0.214824 0.209522 0.00000 -1.21436901e-02 -3.98378203e-03 -4.78245358e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0309 -0.0101 -0.1216 0.1258 -88.8275 -87.7194 -86.2863 0.2565 0.0459 -0.3692 -1.2164 -0.1083 1.3248 0.2565 0.0459 -0.3692 -0.0854 -5.9942 -3.8536 2.7757 -7.1416 -4.2568 1.7422 -0.3278 -5.4488 3.0034 -6799.9188 -888.6657 -401.4460 7.3059 24.0269 -5.1446 -3.5085 19.9791 7.2149 -1263.2571 -1167.5703 -220.3527 -8.6531 -5.3880 2.0311 0 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GINC-KIMIK2027 CBGUSER 000028476 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H28)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.13909999999998 0 1 AuxInfo=1/0/N:13,10,11,7,12,9,8,6,4,2,3,5,1/E:(2,3)/rA:41CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s6;s8;s5;s5;s9;s12;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11300.inp" -scrdir="/scratch/" chk=000028476-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 000028476 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 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 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 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 (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| 0.000150 0.000045 0.021068 0.005884 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.318984e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 815.2144436328 186 424 186 53 53 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 41 41 41 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 0 156.13909999999998 AuxInfo=1/0/N:13,10,11,7,12,9,8,6,4,2,3,5,1/E:(2,3)/rA:41CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s6;s8;s5;s5;s9;s12;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.554183 0.000000 1.554867 2.570146 0.000000 2.630063 1.549298 3.988896 0.000000 2.651792 3.157161 1.553569 4.616796 0.000000 3.195955 2.601039 4.622831 1.546434 5.077072 0.000000 1.548136 2.568011 2.532812 3.110603 3.973736 3.762501 0.000000 4.650290 3.974084 6.126870 2.577098 6.616433 1.545590 4.936900 0.000000 5.626876 5.185167 7.055783 3.964125 7.421269 2.585103 5.962227 1.545261 0.000000 3.979776 4.555891 2.538865 6.071423 1.547650 6.617487 5.061269 8.156394 8.962910 0.000000 3.154138 3.756374 2.574220 4.932951 1.547422 4.910402 4.541257 6.409116 6.907009 2.542233 0.000000 7.050422 6.524637 8.520094 5.159324 8.930609 3.967554 7.235927 2.582307 1.545833 10.476085 8.448194 0.000000 8.143701 7.761657 9.559639 6.503581 9.878245 5.161817 8.374322 3.961018 2.576721 11.404275 9.193793 1.543928 0.000000 1.109777 2.175875 2.171229 2.883736 2.889804 2.867225 2.161205 4.335481 5.044748 4.296057 2.802035 6.532412 7.476653 0.000000 2.183757 1.109108 2.788620 2.166936 2.778184 2.846378 3.518187 4.247569 5.311182 4.212228 3.220075 6.695921 7.846464 2.500107 0.000000 2.174322 1.111389 2.765093 2.181031 3.430286 3.541299 2.839697 4.753685 6.091262 4.590183 4.393368 7.335309 8.653964 3.083336 1.777143 0.000000 2.177084 2.825886 1.111796 4.271191 2.178074 5.206021 2.750295 6.644420 7.732092 2.727752 3.519997 9.135519 10.278330 3.082385 3.175480 2.562613 0.000000 2.177866 3.518645 1.111737 4.797584 2.170667 5.259602 2.704781 6.735725 7.537188 2.736945 2.835548 9.007745 9.956178 2.499039 3.803011 3.770741 1.777736 0.000000 3.557628 2.172548 4.742323 1.110063 5.178925 2.171469 4.101297 2.768505 4.221841 6.584639 5.565369 5.238625 6.648985 3.877148 2.474097 2.467666 4.893765 5.661551 0.000000 2.916972 2.193134 4.333391 1.108713 5.253452 2.179319 2.805490 2.820471 4.257021 6.633522 5.683062 5.287062 6.688855 3.299789 3.090862 2.516369 4.477307 5.018913 1.770643 0.000000 2.911466 2.825981 2.177156 4.266661 1.109918 4.866839 4.320726 6.351765 7.256566 2.159834 2.165604 8.718513 9.739233 3.274624 2.195793 2.974552 2.499621 3.082196 4.609478 5.018417 0.000000 3.467027 2.803796 4.670911 2.181097 4.774955 1.110814 4.398804 2.182040 2.821094 6.314356 4.409131 4.264357 5.289150 3.005400 2.598656 3.805509 5.350143 5.360002 2.545457 3.094652 4.481741 0.000000 2.886517 2.875628 4.341255 2.188592 4.945757 1.109121 3.279327 2.175298 2.803643 6.455568 4.650423 4.244510 5.268122 2.307921 3.253145 3.882937 5.048322 4.764159 3.093836 2.527627 4.982545 1.775893 0.000000 2.214075 2.862432 3.512260 2.812444 4.836834 3.265999 1.104920 4.192347 5.195606 6.048166 5.208021 6.363390 7.518320 2.503940 3.861275 3.274074 3.794174 3.708779 3.836721 2.264916 5.089898 4.109438 2.730685 0.000000 2.200189 3.532040 2.733110 4.144266 4.204185 4.582062 1.106498 5.746859 6.599322 5.095481 4.659701 7.884229 8.903764 2.530299 4.361630 3.826760 3.037865 2.433439 5.170986 3.849698 4.793610 5.163341 3.899107 1.784654 0.000000 2.199467 2.812698 2.831033 3.419581 4.308363 4.417941 1.107869 5.509779 6.698184 5.224672 5.178157 7.892154 9.131870 3.092640 3.828275 2.635003 2.589887 3.118679 4.225421 2.963012 4.528170 5.083011 4.138257 1.787179 1.787866 0.000000 4.835501 4.270883 6.374751 2.798846 7.091805 2.178954 4.769503 1.110625 2.180156 8.600525 7.022911 2.806985 4.248303 4.644662 4.788634 4.916686 6.793251 6.918425 3.072672 2.585778 6.889738 3.096374 2.533583 3.864955 5.562664 5.251942 0.000000 5.211589 4.234950 6.613203 2.805336 6.982079 2.180273 5.607792 1.110514 2.180476 8.504209 6.869262 2.814225 4.251452 5.032114 4.380911 4.871183 7.032773 7.349395 2.536052 3.155395 6.546553 2.534290 3.091912 4.944134 6.518966 6.036919 1.775518 0.000000 5.450048 5.321986 6.866644 4.251906 7.324423 2.812037 5.662835 2.181168 1.110467 8.835778 6.718157 2.179753 2.804344 4.743028 5.533952 6.289257 7.618445 7.192176 4.759253 4.441465 7.327348 3.142232 2.573336 4.871302 6.137790 6.509835 2.539715 3.096849 0.000000 5.795138 5.300444 7.098310 4.260855 7.229146 2.819815 6.391763 2.181267 1.110421 8.753070 6.569790 2.180159 2.801825 5.133297 5.193637 6.259769 7.841415 7.617826 4.434540 4.798319 7.015768 2.600087 3.132881 5.770570 7.023717 7.163958 3.096711 2.534692 1.775663 0.000000 4.834962 5.227267 3.513638 6.704153 2.205101 7.164778 6.044615 8.685005 9.419727 1.106194 2.792699 10.933151 11.803437 5.041804 4.678250 5.296707 3.741574 3.769009 7.114061 7.382528 2.507442 6.707887 7.081542 6.982859 6.125987 6.239642 9.234953 8.960073 9.348613 9.088544 0.000000 4.249513 4.698709 2.772176 6.247991 2.205070 7.023465 5.151264 8.535318 9.487408 1.106435 3.514743 10.963500 11.994199 4.808660 4.481324 4.467378 2.494352 3.062808 6.685972 6.710185 2.520181 6.824398 6.933379 6.191088 5.240686 5.076472 8.894196 8.820976 9.412220 9.353183 1.790017 0.000000 4.286229 5.169591 2.813958 6.643259 2.197658 7.079747 5.179876 8.623651 9.340366 1.107614 2.806741 10.869714 11.727121 4.483603 4.954227 5.284448 3.113846 2.550083 7.285707 7.117655 3.091004 6.836773 6.750446 6.188020 4.974069 5.423659 9.015911 9.088684 9.084955 9.168612 1.788197 1.788191 0.000000 4.188308 4.573514 3.535916 5.722519 2.199488 5.648842 5.619509 7.094694 7.509018 2.753594 1.106206 9.029897 9.700328 3.847257 3.841655 5.156746 4.357708 3.821191 6.219749 6.567348 2.533319 4.980986 5.497921 6.275409 5.760297 6.209346 7.810393 7.458628 7.390019 7.029883 2.544588 3.780552 3.100585 0.000000 3.456060 4.415411 2.815984 5.537481 2.197082 5.408615 4.601377 6.883172 7.267965 2.837773 1.107834 8.810967 9.465811 2.968803 4.083817 5.073148 3.823980 2.627110 6.305569 6.158203 3.094685 5.021448 4.930595 5.282214 4.457444 5.328894 7.416670 7.479809 6.913064 6.993459 3.203854 3.850632 2.651225 1.788266 0.000000 2.865976 3.281028 2.872381 4.198177 2.213018 3.948674 4.296875 5.402918 5.829512 3.517507 1.105388 7.367951 8.100503 2.269374 2.712113 4.128657 3.875254 3.272146 4.838607 5.018105 2.510815 3.375073 3.718807 4.755592 4.559261 5.047796 6.080907 5.878906 5.670788 5.466279 3.793362 4.382725 3.845976 1.785552 1.788362 0.000000 7.166495 6.704170 8.692294 5.269604 9.280838 4.249448 7.115144 2.809026 2.177907 10.817735 8.914767 1.109371 2.182074 6.733348 7.046468 7.437358 9.237213 9.136473 5.403785 5.161797 9.111579 4.792227 4.431509 6.145260 7.742371 7.707668 2.576324 3.138482 2.531834 3.093621 11.367475 11.237872 11.174922 9.594770 9.224767 7.870871 0.000000 7.431175 6.685256 8.875630 5.274215 9.205705 4.253287 7.706089 2.806509 2.178271 10.750212 8.804408 1.109355 2.182160 7.013438 6.781323 7.409959 9.420506 9.474690 5.116857 5.468465 8.862504 4.455448 4.777610 6.877840 8.460572 8.265040 3.122871 2.581517 3.093602 2.535588 11.154863 11.187818 11.243219 9.321535 9.286344 7.725864 1.774411 0.000000 8.303169 7.878821 9.634395 6.725141 9.778656 5.323015 8.725331 4.283319 2.844247 11.284163 8.988288 2.197772 1.106559 7.580665 7.807763 8.811160 10.402763 10.061393 6.818864 7.079821 9.603535 5.216340 5.492535 7.964589 9.263499 9.517040 4.812527 4.471314 3.168776 2.616286 11.584602 11.931483 11.635644 9.378722 9.302393 7.888302 3.108265 2.547473 0.000000 9.125955 8.688217 10.571138 7.356772 10.923414 6.101587 9.282739 4.781047 3.540464 12.456783 10.277418 2.204950 1.105679 8.504955 8.804134 9.529031 11.250093 10.981763 7.422206 7.467537 10.752698 6.279341 6.256898 8.378805 9.829851 9.990322 4.935138 4.941692 3.820059 3.819645 12.862861 13.017961 12.795803 10.783687 10.561572 9.182826 2.530016 2.531691 1.787586 0.000000 8.062889 7.892630 9.461751 6.719604 9.846715 5.317608 8.202318 4.283452 2.841835 11.345699 9.093606 2.197668 1.106571 7.317564 8.038030 8.832274 10.233331 9.738420 7.036581 6.842659 9.832365 5.505919 5.189597 7.334995 8.605637 9.031991 4.474063 4.815542 2.616278 3.160628 11.787461 11.975715 11.565883 9.648488 9.236879 8.027793 2.548874 3.108297 1.785510 1.787658 0.000000 C13H28 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 0 156.13909999999998 AuxInfo=1/0/N:13,10,11,7,12,9,8,6,4,2,3,5,1/E:(2,3)/rA:41CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s6;s8;s5;s5;s9;s12;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4216248 0.2133072 0.1998980 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= 9045 NPrTT= 43722 LenC2= 8001 LenP2D= 25491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.69D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -511.016814993512 -511.153661814875 -0.136846821363 -511.447841269840 -0.294179454966 -511.447829707085 0.000011562756 -511.448957861508 -0.001128154424 -511.449017813330 -0.000059951822 -511.449261174022 -0.000243360692 -511.449261336073 -0.000000162051 -511.449261452195 -0.000000116122 -511.449261478349 -0.000000026153 -511.449261478976 -0.000000000628 -511.449261479019 -0.000000000042 -511.449261479021 -0.000000000003 -511.449261479 13 5.084037510178e+02 -2.814474153110e+03 9.794066969808e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626616. IVT= 124972 IEndB= 124972 NGot= 939524096 MDV= 788166989 LenX= 788166989 LenY= 788131952 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= 17391 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154513424. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 7.05D-15 1.00D-09 XBig12= 1.16D+02 1.88D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 7.05D-15 1.00D-09 XBig12= 6.24D+00 2.85D-01. 123 vectors produced by pass 2 Test12= 7.05D-15 1.00D-09 XBig12= 1.42D-02 8.65D-03. 122 vectors produced by pass 3 Test12= 7.05D-15 1.00D-09 XBig12= 1.34D-06 8.64D-05. 36 vectors produced by pass 4 Test12= 7.05D-15 1.00D-09 XBig12= 3.17D-11 3.71D-07. 3 vectors produced by pass 5 Test12= 7.05D-15 1.00D-09 XBig12= 1.66D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 530 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.489 0.734 132.890 -1.081 -0.166 122.943 215.405 0.954 211.462 0.542 -0.546 210.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2089.400S Wed May 3 22:21:58 2017 -9.89290 -9.88950 -9.88421 -9.88152 -9.88144 -9.88113 -9.88104 -9.88016 -9.87901 -9.87619 -9.87433 -9.87414 -9.87327 -0.73689 -0.71984 -0.70140 -0.67854 -0.64200 -0.60514 -0.59950 -0.59336 -0.54571 -0.51912 -0.50675 -0.49864 -0.47141 -0.42076 -0.41352 -0.40150 -0.38817 -0.37547 -0.37399 -0.37171 -0.35470 -0.34890 -0.34509 -0.33237 -0.33086 -0.32736 -0.31395 -0.30942 -0.30529 -0.30008 -0.29210 -0.28470 -0.27895 -0.27454 -0.27261 -0.26854 -0.26381 -0.25558 -0.25233 -0.24869 0.07949 0.08166 0.09360 0.09585 0.10148 0.10864 0.11291 0.11645 0.12680 0.13270 0.13509 0.14329 0.15019 0.15119 0.15606 0.15894 0.16121 0.16216 0.16984 0.17271 0.17772 0.17964 0.18407 0.18784 0.19210 0.19541 0.20192 0.20380 0.20609 0.21175 0.21799 0.22128 0.23042 0.23647 0.23974 0.24947 0.25140 0.26107 0.26506 0.26762 0.27418 0.27782 0.28317 0.29223 0.30250 0.31052 0.31461 0.32067 0.32848 0.33476 0.34073 0.35115 0.35630 0.36070 0.36591 0.37876 0.38577 0.40559 0.40753 0.42280 0.43177 0.43687 0.44322 0.45337 0.47232 0.47896 0.48733 0.49953 0.50085 0.51881 0.52578 0.54023 0.54930 0.56793 0.56983 0.63330 0.69414 0.75278 0.77828 0.78377 0.85075 0.85632 0.89265 0.91438 0.92017 0.95807 0.96557 0.98647 0.99135 0.99885 1.00817 1.02163 1.03573 1.04496 1.05953 1.07141 1.08563 1.09391 1.09449 1.10312 1.11136 1.11781 1.14262 1.14754 1.15821 1.16949 1.17552 1.19288 1.20497 1.21661 1.24184 1.25663 1.27190 1.28620 1.31768 1.34061 1.35275 1.40822 1.48309 1.53644 22.47794 22.51071 22.56874 22.59373 22.62522 22.64579 22.65238 22.66527 22.67627 22.68587 22.69555 22.70152 22.70918 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 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 -0.007205 -0.436327 -0.407612 -0.400425 -0.037002 -0.384181 -0.757971 -0.361973 -0.354555 -0.717094 -0.719428 -0.355158 -0.696452 0.214111 0.199576 0.195443 0.185070 0.183890 0.190805 0.199148 0.209007 0.188831 0.200708 0.219471 0.210848 0.208186 0.186836 0.184754 0.186512 0.186893 0.211098 0.212307 0.204001 0.209453 0.205977 0.219314 0.194581 0.194559 0.209661 0.214822 0.209520 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C C C C C C C 0.206906 -0.041308 -0.038652 -0.010471 0.172005 0.005358 -0.119467 0.009617 0.018850 -0.089688 -0.084683 0.033983 -0.062450 0.00000 -1.20028613e-02 -3.43928075e-03 -4.79022309e-02 1.70489070e+02 7.33714590e-01 1.32889758e+02 -1.08144850e+00 -1.65644940e-01 1.22943266e+02 -3.3292 -0.0008 -0.0004 0.0005 8.3053 11.0944 24.8950 37.5948 50.9724 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7540 37.4224 50.7656 51.9388 75.0102 105.4328 112.1119 127.6534 139.1267 156.9998 195.9462 210.0764 229.2476 231.1218 248.9281 254.6432 282.3258 314.6951 348.8450 391.6712 407.7562 415.2973 449.8979 461.4268 553.7841 720.9825 727.2565 755.7525 796.4555 804.9281 826.6933 876.0346 888.3848 891.7839 912.8054 917.1096 956.2517 961.3768 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