Gaussian 09 GINC-KIMIK2028 CBGUSER 000184024 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,9,10,11,4,3,15,13,6,14,16,5,8,12,7,2,1/E:(3,4)/CRV:7.3,8.3,10.3,11.3,13.3,14.3/rA:41OOCCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s5;s5;s7;s7;s2s8;s8;s12;s13;s14s15;s16;s3;s3;s4;s4;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s1;s14;s15;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9311.inp" -scrdir="/scratch/" chk=000184024.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000184024 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 16 16 12 12 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 15.9949146 15.9949146 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 17 7 35 12 41 4 5 18 19 6 20 21 8 9 22 7 23 24 10 11 12 13 25 26 27 28 29 30 31 32 33 14 15 34 16 36 16 37 17 38 39 40 1.4533 0.9701 1.379 0.9883 1.5337 1.5443 1.1101 1.1056 1.5313 1.1066 1.109 1.513 1.5347 1.1204 1.5438 1.1091 1.1057 1.5273 1.5319 1.4134 1.3979 1.0995 1.0936 1.095 1.0978 1.097 1.0935 1.0971 1.095 1.0936 1.3994 1.3997 1.0912 1.4041 1.0841 1.401 1.0865 1.4939 1.0996 1.0997 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 8 8 9 4 4 4 7 7 23 1 1 1 6 6 10 5 5 12 5 5 5 25 25 26 7 7 7 28 28 29 7 7 7 31 31 32 2 2 8 8 8 15 12 12 16 13 13 16 14 14 15 16 16 16 38 38 39 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 35 41 5 18 19 18 19 19 6 20 21 20 21 21 8 9 22 9 22 22 7 23 24 23 24 24 6 10 11 10 11 11 12 13 13 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 8 14 14 15 34 34 16 36 36 16 37 37 15 17 17 38 39 40 39 40 40 111.6373 111.6879 111.9792 110.1446 110.1191 109.2642 109.3949 105.7435 111.2705 109.9491 109.4671 110.0596 109.9504 106.007 111.1837 110.5761 108.1237 110.1879 108.7371 107.9324 113.4324 110.01 109.9575 108.3298 109.5773 105.1959 106.8159 102.5616 108.367 113.2391 112.6684 112.407 122.6976 120.5556 116.7467 110.9434 111.6035 111.2023 107.753 107.2241 107.9247 110.667 110.8273 111.9062 106.5032 108.233 108.5098 110.5241 111.4579 112.2902 107.364 107.6074 107.372 116.7834 120.5192 122.6974 121.7504 119.3303 118.9194 118.9724 120.7464 120.2812 120.3505 119.4824 120.1671 119.4823 119.6055 120.9122 111.2674 111.1933 112.8159 107.18 107.0466 107.0387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 41 41 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 9 9 22 22 3 3 3 8 8 8 22 22 22 4 4 4 23 23 23 24 24 24 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 10 10 10 5 5 13 13 5 5 12 12 2 2 8 8 8 8 34 34 12 12 36 36 13 13 37 37 14 14 14 15 15 15 1 1 1 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 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 7 7 7 12 12 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 6 10 11 8 14 6 20 21 6 20 21 6 20 21 8 9 22 8 9 22 8 9 22 7 23 24 7 23 24 7 23 24 12 13 12 13 12 13 25 26 27 25 26 27 25 26 27 1 10 11 1 10 11 1 10 11 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 14 2 14 15 34 15 34 16 36 16 36 16 37 16 37 15 17 15 17 14 17 14 17 38 39 40 38 39 40 -67.105 173.5777 54.5341 -179.2984 0.7428 179.9844 57.7851 -58.2832 -58.2112 179.5894 63.5212 58.0313 -64.1681 179.7637 65.6548 -171.6062 -53.6423 -56.653 66.086 -175.9501 -171.9783 -49.2393 68.7245 177.6529 56.1456 -59.26 -60.2118 178.2809 62.8754 56.202 -65.3053 179.2891 61.3441 -118.6804 -61.6183 118.3572 -179.7258 0.2497 -60.1925 59.9871 -179.4375 63.125 -176.6954 -56.1201 -178.2733 -58.0937 62.4816 -177.5855 -65.4349 63.5354 -55.1425 57.0081 -174.0215 59.1184 171.2691 -59.7606 57.5144 -60.4114 178.3189 -57.2095 -175.1352 63.5951 173.6864 55.7606 -65.5091 47.3899 166.7009 -72.7785 165.3603 -75.3287 45.1919 -65.2398 54.0712 174.5918 0.1882 -179.8539 -179.7882 0.1697 179.8939 -0.1292 -0.1291 179.8477 179.8477 -0.1224 -0.1086 179.9213 0.031 179.9649 -179.9459 -0.012 0.002 -179.9691 179.9723 0.0012 0.0357 -179.9936 -179.8977 0.073 -58.9106 60.4873 -179.2432 121.1188 -119.4833 0.7861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 246 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= 11325 NPrTT= 56374 LenC2= 10218 LenP2D= 32648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.15D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00234 0.00266 0.00295 0.00323 0.00335 0.00354 0.00767 0.00815 0.00844 0.01497 0.01571 0.01961 0.02006 0.02057 0.02071 0.02084 0.02099 0.02105 0.02879 0.03177 0.03397 0.03570 0.03906 0.04400 0.04710 0.04736 0.04831 0.04935 0.05422 0.05515 0.05529 0.05594 0.05616 0.05733 0.05788 0.06072 0.06939 0.07210 0.07212 0.08225 0.08494 0.08904 0.12129 0.12344 0.12614 0.14330 0.15775 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16024 0.16048 0.16109 0.16208 0.16325 0.16818 0.18561 0.19172 0.21368 0.22151 0.22396 0.22978 0.23496 0.24446 0.24987 0.25072 0.27953 0.28141 0.28750 0.29098 0.29177 0.29587 0.29665 0.30001 0.31517 0.31875 0.32698 0.32777 0.33007 0.33017 0.33083 0.33175 0.33392 0.33723 0.33772 0.33924 0.33935 0.34011 0.34027 0.34250 0.34257 0.34306 0.34403 0.34432 0.34643 0.34717 0.35173 0.35293 0.35816 0.41465 0.42707 0.45242 0.45427 0.45501 0.46992 0.48797 0.50466 0.53769 RFO step: Lambda=-6.83257544D-08. 1 2 0.00133986 0.00000055 0.00000029 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.82713 1.87532 2.67405 1.87002 2.91939 2.94422 2.08971 2.09817 2.92221 2.09699 2.09170 2.89172 2.93388 2.09928 2.93489 2.09487 2.10385 2.90585 2.91965 2.69082 2.67426 2.08440 2.09083 2.08861 2.08623 2.08604 2.08569 2.08668 2.08787 2.09324 2.66927 2.67300 2.07313 2.67856 2.07900 2.67389 2.07100 2.87103 2.09086 2.09110 2.08497 1.88536 1.92416 1.98717 1.91604 1.90601 1.90255 1.88191 1.86609 1.95443 1.90427 1.90532 1.92078 1.91651 1.86004 1.97333 1.93566 1.86640 1.95163 1.85541 1.87475 2.03020 1.90827 1.89607 1.87526 1.88934 1.85722 1.88368 1.80457 1.89833 1.96336 1.95874 1.94656 2.15201 2.10360 2.02757 1.93067 1.92463 1.93838 1.89135 1.88984 1.88759 1.92278 1.91430 1.94406 1.88664 1.89932 1.89560 1.91546 1.94747 1.93727 1.89065 1.89021 1.88112 2.05291 2.10434 2.12593 2.14086 2.06157 2.08076 2.11350 2.08641 2.08328 2.10191 2.09242 2.08885 2.05660 2.10522 2.12137 1.94543 1.94522 1.94083 1.86993 1.87963 1.87935 -1.01331 -3.09661 1.11588 3.13465 -0.00753 3.10730 0.97656 -1.04981 -1.03762 3.11483 1.08846 1.00306 -1.12768 3.12914 1.03828 -3.03673 -0.99779 -1.10738 1.10080 3.13973 -3.12720 -0.91903 1.11991 3.10052 0.97342 -1.04666 -1.06139 3.09470 1.07461 0.98088 -1.14622 3.11688 1.08753 -2.06060 -1.11213 2.02292 3.13008 -0.01805 -1.09670 0.99524 3.08745 1.12343 -3.06782 -0.97561 -3.13050 -1.03855 1.05366 -3.10088 -1.12133 1.09083 -0.95647 1.02308 -3.04794 1.04277 3.02232 -1.04870 1.09855 -0.97611 -3.07520 -0.92903 -3.00368 1.18041 3.13549 1.06084 -1.03826 0.93959 3.03545 -1.14921 3.02251 -1.16482 0.93370 -1.03951 1.05635 -3.12831 -0.00596 3.13623 -3.14128 0.00091 -3.13539 0.00649 0.00012 -3.14120 -3.14133 0.00007 -0.00034 3.14105 -0.00172 -3.14158 3.13958 -0.00027 -0.00124 3.14159 3.14054 0.00019 0.00224 -3.14060 -3.14109 -0.00075 -1.02403 1.06431 -3.12170 2.11885 -2.07600 0.02118 -0.00010 0.00005 -0.00006 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00064 -0.00075 -0.00063 -0.00054 -0.00066 -0.00058 -0.00049 -0.00061 0.00057 0.00054 0.00060 0.00049 0.00045 0.00051 0.00055 0.00052 0.00058 0.00021 0.00016 0.00022 0.00025 0.00021 0.00026 0.00022 0.00017 0.00023 0.00005 0.00006 -0.00014 -0.00014 -0.00005 -0.00011 0.00014 0.00008 0.00003 0.00006 0.00003 0.00005 -0.00003 -0.00004 0.00003 0.00002 0.00008 0.00010 0.00006 0.00007 -0.00008 -0.00010 -0.00007 -0.00009 0.00085 0.00083 0.00081 0.00086 0.00085 0.00083 -0.00033 0.00007 -0.00020 0.00001 -0.00006 -0.00002 0.00000 0.00004 0.00002 -0.00001 0.00000 0.00008 -0.00005 0.00001 0.00010 -0.00001 0.00000 0.00008 0.00016 0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00007 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00006 0.00010 -0.00007 0.00003 0.00010 -0.00008 0.00007 -0.00004 0.00005 -0.00005 0.00000 -0.00002 -0.00002 0.00005 -0.00026 0.00006 0.00001 0.00016 -0.00006 0.00010 -0.00007 0.00008 -0.00006 0.00005 -0.00005 0.00006 0.00005 0.00005 0.00007 0.00003 -0.00007 -0.00012 -0.00011 0.00002 0.00009 0.00007 -0.00006 0.00000 0.00005 -0.00003 -0.00003 0.00010 -0.00010 -0.00003 0.00000 -0.00001 0.00004 -0.00014 -0.00003 0.00003 -0.00001 0.00008 0.00008 0.00003 0.00012 -0.00015 0.00000 -0.00002 0.00002 0.00012 -0.00009 -0.00003 -0.00002 -0.00003 0.00005 -0.00004 -0.00001 0.00005 0.00001 -0.00004 -0.00003 0.00002 0.00003 0.00002 0.00030 0.00022 0.00029 0.00014 0.00005 -0.00007 -0.00004 -0.00007 -0.00021 -0.00018 -0.00021 -0.00018 -0.00015 -0.00018 -0.00079 -0.00073 -0.00058 -0.00072 -0.00066 -0.00050 -0.00066 -0.00061 -0.00045 -0.00001 -0.00009 -0.00018 -0.00006 -0.00014 -0.00022 -0.00002 -0.00010 -0.00019 -0.00004 0.00026 -0.00004 0.00026 -0.00020 0.00009 0.00065 0.00071 0.00064 0.00047 0.00053 0.00046 0.00054 0.00061 0.00054 -0.00080 -0.00069 -0.00088 -0.00070 -0.00059 -0.00078 -0.00063 -0.00052 -0.00071 0.00038 0.00039 0.00042 0.00028 0.00029 0.00032 0.00045 0.00045 0.00048 -0.00037 -0.00050 -0.00040 -0.00030 -0.00043 -0.00034 -0.00041 -0.00054 -0.00044 0.00002 0.00011 -0.00026 -0.00017 -0.00008 -0.00017 0.00019 0.00011 0.00012 0.00011 0.00003 0.00002 -0.00006 -0.00006 0.00002 0.00002 0.00010 0.00011 0.00011 0.00011 -0.00009 -0.00009 -0.00009 -0.00009 0.00088 0.00088 0.00085 0.00089 0.00089 0.00086 2.82680 1.87539 2.67385 1.87003 2.91933 2.94420 2.08971 2.09820 2.92223 2.09698 2.09170 2.89180 2.93383 2.09929 2.93499 2.09486 2.10385 2.90593 2.91982 2.69084 2.67421 2.08440 2.09083 2.08860 2.08624 2.08605 2.08567 2.08670 2.08785 2.09324 2.66925 2.67299 2.07314 2.67853 2.07906 2.67390 2.07100 2.87102 2.09084 2.09109 2.08498 1.88541 1.92426 1.98710 1.91606 1.90611 1.90246 1.88197 1.86605 1.95449 1.90421 1.90532 1.92076 1.91649 1.86009 1.97306 1.93572 1.86641 1.95179 1.85535 1.87485 2.03013 1.90835 1.89601 1.87531 1.88929 1.85728 1.88372 1.80462 1.89840 1.96340 1.95867 1.94644 2.15190 2.10362 2.02766 1.93074 1.92457 1.93839 1.89140 1.88981 1.88756 1.92288 1.91419 1.94403 1.88664 1.89931 1.89565 1.91532 1.94744 1.93731 1.89064 1.89029 1.88120 2.05295 2.10446 2.12578 2.14086 2.06155 2.08078 2.11362 2.08632 2.08324 2.10189 2.09239 2.08890 2.05656 2.10520 2.12142 1.94544 1.94518 1.94080 1.86995 1.87966 1.87937 -1.01301 -3.09640 1.11617 3.13479 -0.00747 3.10723 0.97651 -1.04988 -1.03783 3.11465 1.08825 1.00288 -1.12783 3.12896 1.03749 -3.03746 -0.99837 -1.10809 1.10014 3.13923 -3.12787 -0.91964 1.11946 3.10051 0.97333 -1.04684 -1.06145 3.09456 1.07439 0.98085 -1.14633 3.11669 1.08749 -2.06034 -1.11217 2.02318 3.12988 -0.01796 -1.09605 0.99595 3.08810 1.12389 -3.06728 -0.97514 -3.12995 -1.03795 1.05419 -3.10169 -1.12202 1.08995 -0.95717 1.02249 -3.04873 1.04214 3.02180 -1.04942 1.09893 -0.97572 -3.07478 -0.92874 -3.00339 1.18073 3.13594 1.06129 -1.03777 0.93922 3.03495 -1.14961 3.02220 -1.16525 0.93337 -1.03992 1.05581 -3.12875 -0.00593 3.13634 -3.14154 0.00074 -3.13547 0.00632 0.00031 -3.14109 -3.14121 0.00018 -0.00031 3.14108 -0.00179 3.14154 3.13960 -0.00025 -0.00114 -3.14149 3.14065 0.00030 0.00215 -3.14070 -3.14118 -0.00084 -1.02314 1.06519 -3.12084 2.11974 -2.07511 0.02204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000013 0.005473 0.001340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.085419e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 17 7 35 12 41 4 5 18 19 6 20 21 8 9 22 7 23 24 10 11 12 13 25 26 27 28 29 30 31 32 33 14 15 34 16 36 16 37 17 38 39 40 1.4961 0.9924 1.415 0.9896 1.5449 1.558 1.1058 1.1103 1.5464 1.1097 1.1069 1.5302 1.5525 1.1109 1.5531 1.1086 1.1133 1.5377 1.545 1.4239 1.4152 1.103 1.1064 1.1052 1.104 1.1039 1.1037 1.1042 1.1049 1.1077 1.4125 1.4145 1.0971 1.4174 1.1002 1.415 1.0959 1.5193 1.1064 1.1066 1.1033 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 12 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 8 8 9 4 4 4 7 7 23 1 1 1 6 6 10 5 5 12 5 5 5 25 25 26 7 7 7 28 28 29 7 7 7 31 31 32 2 2 8 8 8 15 12 12 16 13 13 16 14 14 15 16 16 16 38 38 39 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 35 41 5 18 19 18 19 19 6 20 21 20 21 21 8 9 22 9 22 22 7 23 24 23 24 24 6 10 11 10 11 11 12 13 13 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 8 14 14 15 34 34 16 36 36 16 37 37 15 17 17 38 39 40 39 40 40 108.0231 110.246 113.8565 109.7809 109.2062 109.0079 107.8254 106.9189 111.9808 109.1065 109.1668 110.0525 109.8082 106.5722 113.0633 110.9053 106.9366 111.8203 106.3069 107.4153 116.3221 109.3359 108.6371 107.4447 108.251 106.4108 107.9268 103.3943 108.7662 112.4925 112.2274 111.5296 123.301 120.5271 116.1709 110.6195 110.2732 111.0611 108.3664 108.2798 108.1508 110.1671 109.681 111.3865 108.0966 108.8229 108.6102 109.7477 111.582 110.9976 108.3263 108.3011 107.7802 117.6232 120.5698 121.8069 122.6622 118.1192 119.2187 121.0947 119.5424 119.3629 120.4309 119.887 119.6821 117.8343 120.62 121.5457 111.4652 111.4527 111.2016 107.1391 107.6946 107.679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 41 41 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 9 9 22 22 3 3 3 8 8 8 22 22 22 4 4 4 23 23 23 24 24 24 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 10 10 10 5 5 13 13 5 5 12 12 2 2 8 8 8 8 34 34 12 12 36 36 13 13 37 37 14 14 14 15 15 1 1 1 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 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 7 7 7 12 12 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 6 10 11 8 14 6 20 21 6 20 21 6 20 21 8 9 22 8 9 22 8 9 22 7 23 24 7 23 24 7 23 24 12 13 12 13 12 13 25 26 27 25 26 27 25 26 27 1 10 11 1 10 11 1 10 11 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 14 2 14 15 34 15 34 16 36 16 36 16 37 16 37 15 17 15 17 14 17 14 17 38 39 40 38 39 -58.0583 -177.4227 63.9355 179.6022 -0.4312 178.0351 55.9525 -60.1497 -59.451 178.4664 62.3642 57.4712 -64.6114 179.2864 59.4893 -173.9917 -57.1691 -63.4481 63.0709 179.8935 -179.1756 -52.6566 64.166 177.6468 55.773 -59.9693 -60.8131 177.3131 61.5708 56.2001 -65.6738 178.584 62.3108 -118.0638 -63.7205 115.9049 179.3406 -1.034 -62.8362 57.0233 176.8981 64.3675 -175.7729 -55.8981 -179.3643 -59.5048 60.37 -177.6676 -64.2476 62.4998 -54.8018 58.6182 -174.6344 59.7462 173.1663 -60.0863 62.9421 -55.9267 -176.1961 -53.2294 -172.0982 67.6325 179.6505 60.7817 -59.4877 53.8345 173.9184 -65.8451 173.1768 -66.7393 53.4972 -59.5593 60.5245 -179.239 -0.3414 179.6925 -179.9818 0.0521 -179.6445 0.3717 0.0066 -179.9772 -179.9848 0.004 -0.0197 179.9692 -0.0988 180.0008 179.8849 -0.0155 -0.0713 -180.0004 179.9398 0.0107 0.1282 -179.9434 -179.9712 -0.0428 -58.6724 60.9803 -178.8601 121.4012 -118.9461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:17,9,10,11,4,3,15,13,6,14,16,5,8,12,7,2,1/E:(3,4)/CRV:7.3,8.3,10.3,11.3,13.3,14.3/rA:41OOCCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s5;s5;s7;s7;s2s8;s8;s12;s13;s14s15;s16;s3;s3;s4;s4;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s1;s14;s15;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.892795 0.000000 4.933783 3.001240 0.000000 3.799511 3.971931 1.533656 0.000000 6.295079 2.852445 1.544324 2.551455 0.000000 2.406976 4.797132 2.529990 1.531286 3.909976 0.000000 1.453315 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8.495890 8.101150 8.815770 3.797595 2.582835 3.151742 0.000000 3.445928 6.764891 4.384335 2.930995 5.131972 2.898606 2.205349 5.441320 6.568819 2.825647 1.104855 6.276796 5.413673 6.971470 6.205598 6.957424 8.064436 5.092744 4.648963 2.356896 3.132364 4.783446 3.901035 3.261979 7.119826 6.680913 7.225868 3.836510 3.181428 2.639384 1.790872 0.000000 2.783725 7.415190 4.661199 3.458072 5.718153 2.786677 2.200126 6.404596 6.937353 3.514977 1.107696 7.222648 6.659660 8.128601 7.634085 8.334401 9.546696 5.317742 4.537720 3.029375 4.083449 5.412596 3.774617 2.557048 7.451107 6.786831 7.734221 4.356188 3.806463 3.833287 1.792891 1.787494 0.000000 7.524116 4.583001 3.851258 3.854904 2.732077 5.383108 6.069709 2.160930 3.813506 6.096161 6.002796 3.405453 1.097055 3.890449 2.172392 3.442782 4.731919 4.561731 4.548454 3.502360 3.561442 2.269066 5.926163 5.877620 4.545473 4.506666 3.672820 6.478260 6.949547 5.219972 6.854246 5.101593 6.336238 0.000000 0.992376 7.325597 5.054311 4.086637 6.502955 2.608094 2.035115 7.155849 7.541439 3.257488 2.666094 7.550091 7.786212 8.464541 8.681509 9.009909 10.177850 5.205803 4.931513 4.359651 4.630371 6.618799 2.867344 2.392944 7.707772 7.401295 8.532847 3.534181 3.500022 4.158944 2.963934 3.698960 2.559835 7.787855 0.000000 8.396289 2.687370 5.262693 5.597508 4.775769 6.579075 7.344110 3.466458 5.242269 6.682840 8.237540 2.176691 3.893500 1.100157 3.425787 2.179160 2.752881 4.805006 6.294134 6.268491 4.797390 5.584652 6.243169 7.436494 4.807139 6.301334 5.358389 6.246575 7.564948 6.040379 8.978634 7.773393 8.877013 4.990544 8.950773 0.000000 8.818429 5.318706 5.744551 5.556675 4.736816 6.962250 7.370192 3.465280 5.698120 6.874970 7.436241 3.903717 2.178694 3.424347 1.095925 2.176910 2.773751 6.141580 6.660598 5.426195 4.818350 4.636357 7.322269 7.716092 6.117199 6.612616 5.418630 7.136199 7.575756 5.830949 8.080485 6.503250 8.046638 2.496110 9.308911 4.339075 0.000000 9.278852 5.215006 6.988255 6.795807 6.432855 7.810668 8.106680 4.924855 7.267694 7.102094 8.722461 4.210746 4.510711 2.871246 3.302655 2.182358 1.106436 6.824563 8.086286 7.192440 5.769039 6.888877 7.703159 8.804757 7.142311 8.327925 7.231604 6.890131 7.707504 6.221713 9.229343 8.077438 9.559748 5.414213 9.993204 2.800963 3.555819 0.000000 10.410182 5.231807 7.304767 7.442169 6.430940 8.637374 9.178217 4.925080 6.944159 8.375996 9.750889 4.221071 4.501123 2.886306 3.288655 2.182296 1.106561 7.158356 8.339421 7.791548 6.547508 6.885236 8.545453 9.523944 6.802148 8.043849 6.668197 8.176009 9.101385 7.486614 10.385549 9.044233 10.467383 5.400169 11.022833 2.828614 3.532874 1.780530 0.000000 9.975291 5.900803 7.278479 7.107679 6.426141 8.335803 8.651681 4.927754 7.242104 7.804813 8.990994 4.640285 4.075607 3.467836 2.664580 2.176684 1.103316 7.355551 8.317054 7.253558 6.165894 6.636297 8.439478 9.245677 7.341004 8.284466 6.986595 7.816268 8.414098 6.797952 9.524915 8.174676 9.758903 4.755103 10.617193 3.822740 2.416020 1.784260 1.784184 0.000000 7.496173 0.989572 4.026063 4.793701 3.904500 5.548023 6.650914 3.262136 4.027433 6.364559 7.727125 1.987651 4.396335 2.492557 4.662013 3.904860 4.927352 3.234397 4.871598 5.672464 4.360793 4.966862 5.009154 6.204978 3.260628 4.915253 4.486995 5.799767 7.381772 6.021663 8.597157 7.485118 8.161649 5.365805 7.873419 2.292940 5.743441 5.009090 5.029614 5.923899 0.000000 0.6256025 0.2232423 0.1940620 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= 215 215 215 215 215 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 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= 11325 NPrTT= 56374 LenC2= 10162 LenP2D= 32349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.51D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 215 215 215 215 215 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -734.993688836828 -735.134899173362 -0.141210336535 -735.441093556095 -0.306194382733 -735.448213877116 -0.007120321020 -735.454017489105 -0.005803611989 -735.454449926953 -0.000432437848 -735.454469984303 -0.000020057350 -735.454472856524 -0.000002872221 -735.454265198351 0.000207658173 -735.454265622360 -0.000000424009 -735.454265574696 0.000000047664 -735.454265711891 -0.000000137195 -735.454265719060 -0.000000007168 -735.454265719318 -0.000000000259 -735.454265719410 -0.000000000091 -735.454265719389 0.000000000021 -735.454265719 16 7.323625050676e+02 -4.188086471462e+03 1.482673392083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.48416281e-01 7.34592377e-02 -1.59049193e-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 8 8 6 6 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 -0.012518207 -0.017881207 -0.020898150 -0.005666064 0.014561957 -0.022264419 -0.001304344 -0.001104419 -0.001754794 0.001767230 0.001234911 -0.002126955 -0.001633929 0.006546274 0.000442751 0.004318188 -0.006292626 0.000122663 -0.000378622 0.004788839 -0.001245387 -0.002615932 0.001629095 0.005342793 0.004799804 0.004920460 -0.002989400 0.003769925 -0.003289840 -0.000313022 0.003911158 -0.004837243 0.005543301 0.001719639 -0.004010283 0.004840893 -0.001039503 -0.000683378 0.006751391 -0.003273024 0.001718087 0.009244084 0.001256587 -0.002422341 0.004105831 0.003696524 -0.005718676 0.000299693 0.007386299 -0.009547707 -0.002028056 -0.000517583 -0.000451172 0.003535656 -0.001684457 0.002055985 0.002630579 -0.000065864 0.001574220 0.001778162 -0.000425268 0.001770639 -0.000830864 0.001801392 -0.002086423 -0.006208461 0.000477486 -0.002191889 0.000719172 -0.002763818 0.002409156 0.003105065 -0.000513652 -0.000351818 -0.001843686 -0.005648272 0.005857599 0.002693017 0.005776966 0.000868439 0.004482194 0.000982127 0.002396835 -0.004246888 -0.004055282 -0.002094841 0.002804399 0.005201703 -0.001089711 0.004049687 -0.003069713 -0.004478919 -0.001225894 0.004790430 -0.000807425 0.004781140 -0.002613162 0.008935938 0.000305451 -0.002162353 0.001886831 0.002815471 -0.008560948 0.015938323 0.005021239 0.003284342 -0.001591293 -0.009190883 0.002368965 -0.004585972 0.003808405 -0.001022665 -0.003158835 -0.003637826 0.004327380 0.000585615 -0.002332735 -0.000379188 -0.000836775 0.003944989 0.000275706 -0.000166413 -0.000030606 0.022264419 0.005313725 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -735.463297007928 -735.463329627414 -0.000032619486 -735.463348989859 -0.000019362445 -735.463348207966 0.000000781892 -735.463349751734 -0.000001543768 -735.463349761832 -0.000000010098 -735.463349787430 -0.000000025598 -735.463349788880 -0.000000001450 -735.463349788933 -0.000000000053 -735.463349788938 -0.000000000005 -735.463349788948 -0.000000000010 -735.463349789 11 7.315802923221e+02 -4.151208256482e+03 1.464660295099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791754 -18.740697 -9.963713 -9.947908 -9.915953 -9.905973 -9.903438 -9.900382 -9.900039 -9.895466 -9.893383 -9.883786 -9.881351 -9.878164 -9.877913 -9.870619 -9.869919 -0.967801 -0.907218 -0.777323 -0.732740 -0.713457 -0.684897 -0.667402 -0.658501 -0.617233 -0.613428 -0.598934 -0.564642 -0.543459 -0.526829 -0.502613 -0.488599 -0.478344 -0.433786 -0.429750 -0.417020 -0.407189 -0.388690 -0.382406 -0.379752 -0.376390 -0.367695 -0.362510 -0.355421 -0.348511 -0.345078 -0.337210 -0.332134 -0.323863 -0.317946 -0.313515 -0.307663 -0.304419 -0.297542 -0.290879 -0.283828 -0.277508 -0.276046 -0.269396 -0.263462 -0.252940 -0.213616 -0.203037 -0.191275 -0.034392 -0.022058 0.030872 0.055385 0.083260 0.085902 0.094160 0.097584 0.105297 0.108251 0.122184 0.125722 0.126330 0.131950 0.139332 0.141759 0.145494 0.149168 0.154661 0.158160 0.159788 0.165821 0.176349 0.178999 0.181326 0.182699 0.190085 0.195568 0.200048 0.202940 0.205815 0.216003 0.216850 0.225365 0.230333 0.231096 0.245640 0.247651 0.251030 0.252562 0.264248 0.265553 0.269377 0.285297 0.287160 0.297841 0.303352 0.312858 0.321733 0.324742 0.336893 0.338620 0.354545 0.358207 0.363001 0.366988 0.375636 0.376885 0.382578 0.397833 0.403734 0.412221 0.418416 0.421530 0.430661 0.438776 0.439826 0.459227 0.468382 0.470531 0.479722 0.482248 0.493650 0.508682 0.520668 0.527730 0.550733 0.556996 0.564570 0.573174 0.586290 0.596789 0.607615 0.636067 0.666866 0.680003 0.691035 0.705622 0.738281 0.762096 0.774349 0.780472 0.794222 0.853074 0.859956 0.873610 0.877870 0.894146 0.916085 0.936118 0.951903 0.960114 0.968890 0.989986 0.996731 1.020116 1.023161 1.041788 1.049806 1.064559 1.065864 1.080898 1.087238 1.091922 1.100721 1.117942 1.126737 1.133127 1.141388 1.159386 1.181657 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85941 0.94632 0.93147 1.07047 1.12492 1.22850 0.33662 0.35127 0.47791 1.13230 0.85944 0.94577 0.90833 1.25986 1.21212 0.98201 0.48769 0.45576 0.21351 1.17430 0.81416 0.72146 0.65093 0.85868 0.87936 0.91631 0.07189 0.12616 0.19170 1.17428 0.81419 0.72176 0.63298 0.86787 0.89521 0.89743 0.07404 0.15374 0.16827 1.17432 0.81403 0.72060 0.62219 0.85816 0.85189 0.90713 0.05765 0.02739 0.14919 1.17433 0.81413 0.72422 0.64048 0.87022 0.87154 0.91025 0.10664 0.11177 0.21309 1.17456 0.81396 0.74565 0.47277 0.74727 0.89594 0.82907 -0.01440 0.05170 -0.01752 1.17437 0.81393 0.75115 0.41463 0.82977 0.87054 0.89215 0.09578 -0.00038 -0.23096 1.17425 0.81429 0.72356 0.71193 0.90674 0.86442 0.93291 0.21375 0.15990 0.24690 1.17423 0.81427 0.72701 0.69141 0.91741 0.87907 0.91925 0.20651 0.16762 0.22778 1.17426 0.81429 0.72648 0.69166 0.91776 0.91832 0.87333 0.24689 0.23105 0.14465 1.17445 0.81377 0.76835 0.38002 0.85342 0.84630 0.82631 0.12062 0.06424 -0.01048 1.17441 0.81401 0.75355 0.54114 0.81923 0.86305 0.92511 0.20983 0.14460 0.17146 1.17429 0.81402 0.73837 0.57978 0.84991 0.87436 0.91983 0.22536 0.16563 0.20861 1.17437 0.81407 0.74779 0.54829 0.83082 0.87350 0.91502 0.21596 0.20753 0.13295 1.17443 0.81403 0.75802 0.39030 0.80843 0.84856 0.91208 0.07853 -0.03645 -0.23554 1.17419 0.81431 0.72308 0.73283 0.90499 0.89076 0.93475 0.20005 0.18105 0.25786 0.51137 0.25102 0.51417 0.30114 0.51504 0.29215 0.51447 0.25882 0.51796 0.28680 0.51155 0.26662 0.51322 0.31114 0.50872 0.24139 0.51164 0.28255 0.51117 0.27146 0.50990 0.26325 0.50904 0.26341 0.51069 0.28183 0.50870 0.25846 0.51056 0.27121 0.51080 0.28833 0.51678 0.25116 0.49195 0.18814 0.51350 0.27240 0.51649 0.25427 0.50815 0.26342 0.50802 0.26291 0.51114 0.26310 0.48470 0.16324 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 O O C C 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 -0.459281 -0.456791 -0.404946 -0.399764 -0.182550 -0.436664 0.301013 0.389027 -0.748645 -0.724564 -0.738687 0.162973 -0.416385 -0.550169 -0.460294 0.487593 -0.813885 0.237613 0.184682 0.192808 0.226713 0.195247 0.221829 0.175637 0.249890 0.205815 0.217367 0.226847 0.227550 0.207478 0.232841 0.218232 0.200868 0.232057 0.319902 0.214091 0.229234 0.228427 0.229071 0.225760 0.352061 0.00000 8.29051659e-01 2.55191788e-02 9.17460497e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1072 0.0649 0.2332 2.1211 -108.7488 -105.1181 -97.6636 -13.3523 -12.0805 -0.4427 -4.9053 -1.2746 6.1799 -13.3523 -12.0805 -0.4427 70.4650 -9.1342 -25.2466 12.5057 25.8773 15.7783 43.0311 0.1963 4.4304 7.2225 -5627.0875 -1771.1870 -639.8187 -317.2994 -206.3825 -3.0384 3.6189 -38.4856 -22.0173 -1172.5772 -1042.5976 -417.5071 -61.5099 6.8936 -8.9116 0 -735.4633498 2.937E-9 2.645E-5 -3.6469412,-0.9476652,4.5946064,-9.9271168,-8.9815597,-0.3291167 C01 [X(C15H24O2)] 0.8290517 0.0255192 0.091746 @ 0.000100311 -0.000061157 0.000041147 0.000000865 -0.000029115 0.000054554 -0.000012352 -0.000037195 -0.000002844 0.000014298 -0.000004688 0.000015132 0.000013872 0.000066794 -0.000021267 0.000011257 0.000018759 -0.000028007 -0.000093770 0.000009986 -0.000078613 0.000025505 -0.000066661 0.000040997 -0.000009202 0.000000975 -0.000022071 0.000016605 -0.000039350 -0.000001944 -0.000002354 0.000004249 0.000081112 -0.000016084 0.000048186 -0.000093321 -0.000007504 -0.000001796 -0.000018236 -0.000027883 0.000002843 0.000084888 -0.000000304 0.000026011 -0.000001044 0.000008910 -0.000000135 -0.000026507 0.000015754 -0.000015009 -0.000014372 0.000007440 0.000001930 -0.000003892 -0.000007394 0.000009527 -0.000003784 0.000001010 0.000009311 -0.000003764 -0.000000265 -0.000001356 -0.000004474 -0.000004272 -0.000002650 0.000002301 -0.000000643 -0.000008351 0.000005064 -0.000002726 -0.000004853 0.000007413 -0.000002636 -0.000000510 -0.000002588 -0.000006202 -0.000004509 0.000001654 -0.000007147 0.000003779 -0.000011322 0.000003942 -0.000008359 0.000004622 -0.000001136 -0.000001284 0.000010453 -0.000004078 0.000008844 0.000005066 0.000004203 -0.000009273 -0.000006805 0.000000828 -0.000001067 -0.000009997 0.000003091 0.000000577 -0.000002253 -0.000000826 0.000011822 -0.000001959 -0.000019614 0.000040459 0.000016720 0.000004947 -0.000003386 -0.000025154 -0.000001210 0.000010404 0.000005673 0.000005426 0.000015302 0.000003095 -0.000004295 0.000011262 0.000009858 -0.000006058 0.000008684 0.000009321 -0.000000310 -0.000008997 -0.000014850 212.15929999999992 AuxInfo=1/0/N:17,9,10,11,4,3,15,13,6,14,16,5,8,12,7,2,1/E:(3,4)/CRV:7.3,8.3,10.3,11.3,13.3,14.3/rA:41OOCCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s5;s5;s7;s7;s2s8;s8;s12;s13;s14s15;s16;s3;s3;s4;s4;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s1;s14;s15;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000184024 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,9,10,11,4,3,15,13,6,14,16,5,8,12,7,2,1/E:(3,4)/CRV:7.3,8.3,10.3,11.3,13.3,14.3/rA:41OOCCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s5;s5;s7;s7;s2s8;s8;s12;s13;s14s15;s16;s3;s3;s4;s4;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s1;s14;s15;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9925.inp" -scrdir="/scratch/" chk=000184024-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 000184024 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 16 16 12 12 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 15.9949146 15.9949146 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000110 0.000028 0.164945 0.027039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.315937e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1219.5043093143 218 504 218 65 65 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 0 212.15929999999992 AuxInfo=1/0/N:17,9,10,11,4,3,15,13,6,14,16,5,8,12,7,2,1/E:(3,4)/CRV:7.3,8.3,10.3,11.3,13.3,14.3/rA:41OOCCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s5;s5;s7;s7;s2s8;s8;s12;s13;s14s15;s16;s3;s3;s4;s4;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s1;s14;s15;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.014778 0.000000 5.021152 3.112293 0.000000 3.895602 3.994047 1.544873 0.000000 6.424780 2.920289 1.558016 2.600194 0.000000 2.465883 4.885868 2.562465 1.546366 3.969149 0.000000 1.496054 6.079209 3.986177 2.633086 5.231587 1.553078 0.000000 6.870945 2.428656 2.576232 3.114455 1.530231 4.553700 5.581276 0.000000 7.573853 3.120137 2.562036 3.957993 1.552541 5.119613 6.526854 2.553059 0.000000 2.380872 5.955292 4.580532 3.196956 5.635225 2.569797 1.537709 5.566335 7.019237 0.000000 2.472338 7.048294 4.600572 3.179064 5.619415 2.571872 1.545015 6.050395 6.974523 2.548600 0.000000 7.165717 1.415047 3.228932 3.802436 2.600344 4.995746 6.009533 1.423923 3.212737 5.754305 6.762778 0.000000 7.440903 3.698958 3.655300 3.766975 2.558167 5.274980 6.025688 1.415159 3.617390 5.876321 6.224365 2.409923 0.000000 7.952576 2.455741 4.544431 4.845489 3.898536 5.993982 6.778839 2.478490 4.518683 6.226480 7.524507 1.412515 2.793427 0.000000 8.207392 4.222943 4.864541 4.823659 3.877051 6.235324 6.798161 2.482752 4.821972 6.345025 7.046157 2.807911 1.414489 2.425726 0.000000 8.458689 3.757542 5.248591 5.304320 4.424894 6.570755 7.160020 2.895048 5.211717 6.521652 7.671585 2.464214 2.455679 1.417434 1.414963 0.000000 9.539457 5.006890 6.723761 6.672113 5.944174 7.850932 8.277948 4.414284 6.684714 7.435528 8.790513 3.855664 3.858129 2.551675 2.561195 1.519281 0.000000 5.106324 2.431611 1.105825 2.183067 2.184616 2.803884 4.256310 2.845682 2.816864 4.677327 5.175220 2.982449 4.124190 4.287635 5.158242 5.244612 6.659387 0.000000 5.116648 3.966675 1.110302 2.178979 2.172388 2.780902 4.260901 3.508899 2.715261 5.158836 4.739260 4.232025 4.532388 5.590557 5.827988 6.293966 7.786583 1.780517 0.000000 4.259704 4.815395 2.177224 1.109681 2.810594 2.190752 2.906900 3.415260 4.213251 3.609659 2.868940 4.405047 3.730885 5.395079 4.862703 5.611611 6.973697 3.093983 2.534602 0.000000 4.210274 3.671021 2.175929 1.106882 2.843241 2.185520 2.867425 2.766321 4.297152 2.854355 3.520682 3.252927 3.266751 4.061585 4.079511 4.441240 5.723995 2.525181 3.090915 1.776866 0.000000 6.597188 3.993736 2.160992 2.789229 1.110889 4.212230 5.324856 2.128450 2.162603 5.840992 5.398618 3.460609 2.565612 4.605988 3.979870 4.837903 6.328429 3.077387 2.490533 2.541219 3.143865 0.000000 2.629145 4.484889 2.769306 2.180675 4.245429 1.108560 2.161764 4.720078 5.233179 2.773298 3.503712 4.853026 5.627346 5.825081 6.493371 6.596608 7.830382 2.552641 3.071650 3.101805 2.553133 4.740172 0.000000 2.684707 5.481810 2.793709 2.175097 4.237546 1.113310 2.175897 5.130372 5.191758 3.509916 2.799348 5.697216 5.899475 6.822170 6.997964 7.425602 8.772298 3.148408 2.549906 2.522477 3.095112 4.369215 1.779248 0.000000 7.698856 2.469566 2.836683 4.305285 2.198445 5.307519 6.762455 2.848490 1.103015 7.153901 7.428213 2.992250 4.110340 4.285455 5.138913 5.230789 6.642325 2.642894 3.084318 4.801915 4.544851 3.089711 5.187055 5.446717 0.000000 7.578520 4.016150 2.785756 4.205827 2.196576 5.185384 6.638760 3.508500 1.106420 7.352955 6.998478 4.246414 4.501644 5.589167 5.791483 6.271098 7.758720 3.153202 2.474324 4.359316 4.788320 2.495956 5.363218 5.017859 1.791616 0.000000 8.538688 3.660828 3.529652 4.788837 2.205728 6.073117 7.409153 2.789585 1.105243 7.823733 7.748805 3.490619 3.540952 4.597076 4.640751 5.105690 6.509163 3.837310 3.730825 4.904898 5.010527 2.512929 6.243583 6.181270 1.789682 1.790982 0.000000 2.636200 5.526134 4.613441 3.472564 5.732315 2.768600 2.180335 5.592470 7.001453 1.103983 3.506422 5.518429 6.085781 5.952960 6.490396 6.438427 7.311521 4.444953 5.249001 4.158398 3.054220 6.136840 2.514081 3.756380 6.963956 7.387396 7.850285 0.000000 2.567716 7.017968 5.655607 4.230340 6.692430 3.515987 2.174043 6.588814 8.099767 1.103886 2.796508 6.776684 6.781123 7.142463 7.151157 7.334828 8.121174 5.774462 6.183683 4.503160 3.898776 6.828455 3.738142 4.324188 8.255577 8.414741 8.887371 1.787298 0.000000 3.374641 5.582012 4.372038 2.957539 5.159382 2.900977 2.195558 4.885387 6.628739 1.103700 2.812088 5.139674 5.000528 5.494805 5.369394 5.617473 6.504112 4.577090 5.099953 3.248388 2.331933 5.302522 3.241440 3.914169 6.834134 7.075024 7.319491 1.795327 1.792858 0.000000 2.665756 7.975812 5.670518 4.212939 6.673912 3.520257 2.181570 7.000298 8.057425 2.789668 1.104222 7.656484 7.077581 8.304904 7.775357 8.375887 9.381350 6.190360 5.834233 3.919255 4.409974 6.442083 4.320097 3.768250 8.495890 8.101149 8.815770 3.797594 2.582835 3.151742 0.000000 3.445928 6.764891 4.384335 2.930995 5.131973 2.898606 2.205349 5.441321 6.568819 2.825647 1.104855 6.276796 5.413673 6.971470 6.205598 6.957424 8.064435 5.092744 4.648963 2.356895 3.132363 4.783446 3.901035 3.261979 7.119825 6.680913 7.225868 3.836510 3.181428 2.639383 1.790871 0.000000 2.783726 7.415190 4.661200 3.458072 5.718154 2.786677 2.200126 6.404597 6.937354 3.514977 1.107696 7.222648 6.659660 8.128602 7.634085 8.334401 9.546697 5.317743 4.537720 3.029376 4.083449 5.412596 3.774617 2.557049 7.451107 6.786831 7.734221 4.356188 3.806463 3.833287 1.792891 1.787495 0.000000 7.524115 4.583001 3.851257 3.854904 2.732076 5.383108 6.069709 2.160930 3.813506 6.096161 6.002796 3.405453 1.097055 3.890449 2.172391 3.442782 4.731919 4.561731 4.548454 3.502360 3.561442 2.269066 5.926163 5.877619 4.545473 4.506666 3.672820 6.478260 6.949546 5.219972 6.854246 5.101592 6.336239 0.000000 0.992376 7.325597 5.054310 4.086636 6.502955 2.608094 2.035114 7.155849 7.541439 3.257488 2.666094 7.550090 7.786212 8.464541 8.681509 9.009908 10.177849 5.205803 4.931512 4.359650 4.630371 6.618798 2.867343 2.392944 7.707771 7.401295 8.532847 3.534180 3.500022 4.158944 2.963934 3.698960 2.559835 7.787854 0.000000 8.396289 2.687370 5.262693 5.597509 4.775769 6.579075 7.344110 3.466458 5.242269 6.682840 8.237540 2.176691 3.893500 1.100157 3.425788 2.179160 2.752881 4.805005 6.294134 6.268491 4.797391 5.584652 6.243170 7.436494 4.807138 6.301334 5.358389 6.246575 7.564948 6.040379 8.978633 7.773393 8.877014 4.990545 8.950773 0.000000 8.818429 5.318706 5.744551 5.556675 4.736816 6.962250 7.370192 3.465280 5.698120 6.874971 7.436241 3.903717 2.178694 3.424347 1.095925 2.176910 2.773752 6.141580 6.660597 5.426195 4.818350 4.636357 7.322270 7.716091 6.117198 6.612616 5.418631 7.136200 7.575756 5.830949 8.080485 6.503250 8.046639 2.496110 9.308911 4.339075 0.000000 9.278851 5.215006 6.988255 6.795807 6.432855 7.810668 8.106680 4.924855 7.267694 7.102093 8.722460 4.210746 4.510711 2.871246 3.302655 2.182357 1.106436 6.824562 8.086286 7.192440 5.769038 6.888876 7.703159 8.804756 7.142311 8.327925 7.231604 6.890131 7.707503 6.221713 9.229342 8.077437 9.559748 5.414213 9.993204 2.800963 3.555819 0.000000 10.410182 5.231807 7.304767 7.442169 6.430940 8.637374 9.178217 4.925080 6.944159 8.375996 9.750889 4.221072 4.501123 2.886306 3.288655 2.182296 1.106560 7.158355 8.339421 7.791548 6.547508 6.885236 8.545454 9.523944 6.802147 8.043849 6.668197 8.176009 9.101384 7.486614 10.385548 9.044233 10.467383 5.400169 11.022833 2.828614 3.532874 1.780530 0.000000 9.975291 5.900804 7.278479 7.107680 6.426141 8.335803 8.651681 4.927754 7.242105 7.804813 8.990993 4.640285 4.075606 3.467836 2.664580 2.176684 1.103317 7.355550 8.317054 7.253558 6.165894 6.636297 8.439478 9.245677 7.341004 8.284467 6.986595 7.816268 8.414097 6.797951 9.524914 8.174675 9.758903 4.755102 10.617192 3.822741 2.416020 1.784261 1.784184 0.000000 7.496173 0.989572 4.026063 4.793701 3.904500 5.548022 6.650914 3.262136 4.027434 6.364558 7.727124 1.987651 4.396335 2.492557 4.662013 3.904860 4.927351 3.234397 4.871598 5.672464 4.360793 4.966862 5.009154 6.204977 3.260628 4.915254 4.486995 5.799766 7.381772 6.021663 8.597156 7.485117 8.161649 5.365805 7.873419 2.292940 5.743441 5.009089 5.029614 5.923899 0.000000 C15H24O2 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 0 212.15929999999992 AuxInfo=1/0/N:17,9,10,11,4,3,15,13,6,14,16,5,8,12,7,2,1/E:(3,4)/CRV:7.3,8.3,10.3,11.3,13.3,14.3/rA:41OOCCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s6;s5;s5;s7;s7;s2s8;s8;s12;s13;s14s15;s16;s3;s3;s4;s4;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s1;s14;s15;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6256024 0.2232424 0.1940620 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= 11325 NPrTT= 56374 LenC2= 10162 LenP2D= 32349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.51D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 215 215 215 215 215 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -735.027253989990 -735.156950560870 -0.129696570881 -735.447101656441 -0.290151095571 -735.456802591522 -0.009700935080 -735.462968601320 -0.006166009798 -735.463331179772 -0.000362578453 -735.463352796401 -0.000021616629 -735.463356203929 -0.000003407528 -735.463345542721 0.000010661208 -735.463345957295 -0.000000414573 -735.463345864201 0.000000093093 -735.463346078699 -0.000000214498 -735.463346086945 -0.000000008246 -735.463346087314 -0.000000000370 -735.463346087381 -0.000000000066 -735.463346087385 -0.000000000005 -735.463346087 16 7.315802889215e+02 -4.151208216469e+03 1.464660272146e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 939524096 MDV= 654435653 LenX= 654435653 LenY= 654387688 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= 23871 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187762. 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= 23871 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= 9.95D-15 1.00D-09 XBig12= 2.43D+02 8.57D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 4.35D+01 1.61D+00. 123 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 1.05D-01 2.90D-02. 123 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 1.91D-05 4.85D-04. 55 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 1.79D-09 5.64D-06. 3 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 1.14D-13 2.92D-08. 2 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 2.35D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 552 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.573 29.140 172.850 -3.972 2.653 157.642 251.406 67.921 287.564 -6.101 14.610 313.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3024.700S 2017-10-14T16:12:15.000+02:00 -18.79175 -18.74070 -9.96371 -9.94791 -9.91595 -9.90597 -9.90344 -9.90038 -9.90004 -9.89547 -9.89338 -9.88379 -9.88135 -9.87816 -9.87791 -9.87062 -9.86992 -0.96780 -0.90722 -0.77732 -0.73274 -0.71346 -0.68490 -0.66740 -0.65850 -0.61723 -0.61343 -0.59893 -0.56464 -0.54346 -0.52683 -0.50261 -0.48860 -0.47834 -0.43379 -0.42975 -0.41702 -0.40719 -0.38869 -0.38241 -0.37975 -0.37639 -0.36769 -0.36251 -0.35542 -0.34851 -0.34508 -0.33721 -0.33213 -0.32386 -0.31795 -0.31352 -0.30766 -0.30442 -0.29754 -0.29088 -0.28383 -0.27751 -0.27605 -0.26940 -0.26346 -0.25294 -0.21362 -0.20304 -0.19127 -0.03439 -0.02206 0.03087 0.05538 0.08326 0.08590 0.09416 0.09758 0.10530 0.10825 0.12218 0.12572 0.12633 0.13195 0.13933 0.14176 0.14549 0.14917 0.15466 0.15816 0.15979 0.16582 0.17635 0.17900 0.18133 0.18270 0.19008 0.19557 0.20005 0.20294 0.20581 0.21600 0.21685 0.22536 0.23033 0.23110 0.24564 0.24765 0.25103 0.25256 0.26425 0.26555 0.26938 0.28530 0.28716 0.29784 0.30335 0.31286 0.32173 0.32474 0.33689 0.33862 0.35454 0.35820 0.36300 0.36699 0.37564 0.37689 0.38258 0.39783 0.40373 0.41222 0.41841 0.42153 0.43066 0.43877 0.43982 0.45922 0.46838 0.47053 0.47972 0.48225 0.49365 0.50868 0.52067 0.52773 0.55073 0.55700 0.56457 0.57318 0.58629 0.59679 0.60761 0.63607 0.66686 0.68000 0.69103 0.70562 0.73829 0.76210 0.77435 0.78047 0.79422 0.85307 0.85995 0.87361 0.87787 0.89415 0.91609 0.93612 0.95190 0.96011 0.96889 0.98999 0.99673 1.02012 1.02316 1.04179 1.04981 1.06456 1.06586 1.08090 1.08724 1.09192 1.10072 1.11794 1.12674 1.13312 1.14139 1.15938 1.18165 1.19583 1.20386 1.23470 1.24189 1.26902 1.28481 1.29477 1.29572 1.33665 1.38317 1.42831 1.45369 1.52797 1.72954 1.74736 22.32830 22.48948 22.54817 22.58060 22.59753 22.62525 22.63870 22.64403 22.66123 22.67338 22.68597 22.70245 22.70798 22.71822 22.79718 41.52923 41.54158 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 O O C C 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 -0.459288 -0.456786 -0.404977 -0.399766 -0.182536 -0.436651 0.301037 0.389039 -0.748651 -0.724577 -0.738702 0.162964 -0.416413 -0.550166 -0.460302 0.487616 -0.813882 0.237617 0.184684 0.192810 0.226715 0.195242 0.221826 0.175630 0.249890 0.205815 0.217368 0.226848 0.227553 0.207480 0.232843 0.218236 0.200872 0.232060 0.319904 0.214096 0.229235 0.228426 0.229069 0.225758 0.352064 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.139384 -0.104722 0.017324 0.019759 0.012706 -0.039196 0.301037 0.389039 -0.075577 -0.062697 -0.086751 0.162964 -0.184353 -0.336070 -0.231067 0.487616 -0.130629 0.00000 -8.27997197e-01 3.13972445e-02 -9.90830360e-02 1.73572644e+02 2.91399666e+01 1.72850073e+02 -3.97165754e+00 2.65336620e+00 1.57641617e+02 -0.0009 -0.0008 -0.0006 4.0035 8.6278 12.1258 23.0020 27.7056 31.3890 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 22.8948 27.2084 31.2513 37.7863 78.4141 92.3539 119.7810 128.7504 186.3845 192.2266 202.9805 210.3058 211.2254 233.7521 239.3778 265.2126 286.1668 299.5605 318.7674 329.1665 354.0274 369.7827 405.9035 419.6718 434.2157 439.0799 463.1204 494.1643 509.1585 523.4168 573.5691 599.0604 686.0644 721.7391 734.9086 743.7976 746.1318 818.0296 841.7844 846.8788 860.7109 901.3941 923.8607 933.1501 949.7340 967.3512 971.2607 995.8803 1003.2085 1012.0077 1040.9352 1045.9089 1063.4851 1066.7198 1091.2072 1111.7091 1125.6340 1144.6987 1164.3791 1168.5406 1176.1224 1213.6552 1236.5620 1253.5657 1265.6400 1271.5935 1286.9187 1295.7722 1299.8261 1330.8988 1344.4194 1347.7347 1356.4508 1379.6189 1380.9311 1387.8638 1395.3929 1398.2587 1408.9332 1454.4976 1457.0299 1463.3978 1465.3939 1470.3101 1471.1653 1475.1389 1476.4241 1482.1378 1486.1402 1489.4891 1514.6845 1591.3871 1624.9412 2939.0983 2956.7130 2965.5902 2968.6162 2972.1597 2975.5491 2979.7398 2993.8458 3010.4572 3031.2558 3052.5451 3056.0945 3064.4189 3069.1425 3085.2858 3085.6422 3090.7491 3094.3950 3097.2320 3097.7809 3115.8448 3143.3747 3537.5099 3572.4542 2.8287 1.2397 3.1268 3.9857 3.0032 3.7060 1.7014 2.9915 2.9972 1.8651 2.1170 3.0464 1.6122 1.2530 1.1312 3.1316 2.6956 2.3275 1.3969 2.2260 2.1530 1.3328 2.7321 2.9832 3.2542 2.5184 3.2134 3.0003 3.4431 4.5670 4.2501 3.2315 2.7269 6.3334 2.5219 3.4876 1.4056 1.2963 1.3816 1.4811 2.8819 1.9205 1.5294 2.7977 1.3690 1.5021 1.6724 1.8587 1.5584 2.0420 1.8518 1.5367 2.2058 1.9762 2.6603 1.7575 1.6903 1.6701 1.7420 1.4709 1.2729 1.8301 1.9562 1.3969 2.0384 2.3469 1.4569 1.2596 1.1964 1.4464 1.5559 1.6239 1.4857 1.3181 1.2661 2.9188 1.2609 1.3534 2.8649 1.0733 1.0500 1.0753 1.0627 1.0505 1.0459 1.0968 1.0894 1.0838 1.0591 1.0698 2.9071 5.9746 6.8551 1.0645 1.0822 1.0604 1.0632 1.0401 1.0374 1.0369 1.0356 1.0910 1.0971 1.0977 1.1009 1.0976 1.0994 1.0982 1.0996 1.0911 1.0998 1.0991 1.0995 1.0874 1.0963 1.0656 1.0658 0.0009 0.0005 0.0018 0.0034 0.0109 0.0186 0.0144 0.0292 0.0613 0.0406 0.0514 0.0794 0.0424 0.0403 0.0382 0.1298 0.1301 0.1231 0.0836 0.1421 0.1590 0.1074 0.2652 0.3096 0.3615 0.2861 0.4061 0.4317 0.5259 0.7372 0.8238 0.6833 0.7562 1.9438 0.8025 1.1368 0.4610 0.5111 0.5768 0.6259 1.2579 0.9194 0.7691 1.4353 0.7276 0.8282 0.9295 1.0861 0.9241 1.2321 1.1822 0.9904 1.4699 1.3249 1.8664 1.2798 1.2619 1.2893 1.3915 1.1834 1.0374 1.5882 1.7623 1.2934 1.9238 2.2358 1.4216 1.2460 1.1909 1.5095 1.6569 1.7378 1.6106 1.4782 1.4226 3.3124 1.4465 1.5590 3.3507 1.3378 1.3133 1.3568 1.3445 1.3381 1.3338 1.4062 1.3991 1.4028 1.3781 1.3984 3.9297 8.9148 10.6645 5.4180 5.5739 5.4949 5.5206 5.4135 5.4118 5.4246 5.4690 5.8257 5.9396 6.0264 6.0579 6.0728 6.1015 6.1590 6.1687 6.1408 6.2046 6.2122 6.2163 6.2203 6.3822 7.8563 8.0146 0.5411 0.6559 0.3137 0.1278 0.3898 1.4788 0.1459 0.4409 0.8290 2.6837 0.4146 0.2281 2.5994 0.0543 4.4375 0.8494 4.9686 22.6862 80.4216 22.3147 34.1716 87.8538 12.4314 3.6953 6.4859 10.5929 14.9428 9.5748 1.1334 1.6908 4.6617 8.6221 7.7970 4.6645 2.5186 2.5498 3.2801 46.2824 10.6357 1.1761 24.8813 14.2868 1.9904 13.4258 0.8894 4.9184 9.1345 6.3292 0.9884 0.8441 10.8305 12.6892 4.9005 25.9349 4.1273 161.1939 53.5617 18.6073 16.0024 6.6902 8.3316 15.0678 32.9875 21.0292 13.1667 10.2931 28.2723 4.9839 9.2693 4.3807 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