Gaussian 09 GINC-KIMIK2066 CBGUSER 000065807 EM64L-G09RevD.01 29-May-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 284.13759999999985 0 1 AuxInfo=1/0/N:21,20,18,17,19,16,11,15,14,12,13,10,9,8,7,2,6,5,3,4,1/CRV:1.3,6.3,8.3,9.3,17.1,18.1/rA:39OOOOO1O1ONNCCCCC3C3C3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s10;s3s11;s4s9;s5s9s10;s6s8s13;s13;s1;s16s17;s7s12;s12;s16;s11;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s20;s2;s3;s4;s21;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27845.inp" -scrdir="/scratch/" chk=000065807.chk nprocshared=4 mem=3GB #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 000065807 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 16 16 17 17 17 18 18 19 19 20 20 20 21 21 10 17 11 34 12 35 13 36 14 15 19 39 10 15 23 13 14 24 11 14 12 22 19 20 15 16 18 21 18 25 26 27 28 29 30 31 32 33 37 38 1.4234 1.4227 1.4231 0.9719 1.4321 0.9725 1.4256 0.9724 1.2303 1.2307 1.4233 0.9725 1.4574 1.3794 1.0138 1.4502 1.3789 1.0153 1.535 1.5287 1.5454 1.099 1.5401 1.5334 1.5236 1.5207 1.52 1.3464 1.5268 1.0957 1.0965 1.0983 1.096 1.0942 1.0834 1.0948 1.0958 1.0959 1.0846 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 13 19 10 10 15 13 13 14 1 1 1 8 8 11 2 2 2 10 10 12 3 3 3 11 11 19 4 4 4 9 9 15 5 5 9 6 6 8 13 13 18 1 1 1 18 18 25 16 16 16 17 17 27 7 7 7 12 12 29 12 12 12 31 31 32 16 16 37 1 2 3 4 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 17 34 35 36 39 15 23 23 14 24 24 8 11 14 11 14 14 10 12 22 12 22 22 11 19 20 19 20 20 9 15 16 15 16 16 9 10 10 8 13 13 18 21 21 18 25 26 25 26 26 17 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 37 38 38 119.6074 108.1633 108.0202 106.971 107.2525 123.847 118.7568 115.7608 124.0029 117.3013 117.3484 113.3642 105.4171 111.2388 108.2984 110.3761 107.8411 108.4182 109.8613 107.3915 113.9158 109.8916 107.1713 108.7667 107.7461 106.8461 111.861 112.8326 108.5472 106.1661 105.7537 112.1864 110.3718 111.3279 110.8043 122.5373 122.8779 114.3729 122.8028 122.5134 114.5307 118.854 122.6869 118.4514 113.7295 111.0819 104.9437 113.188 107.5794 105.5626 113.899 108.8823 109.8159 107.1756 110.9772 105.7107 110.4359 109.5485 99.9165 112.5001 112.7767 110.9503 111.3818 111.9043 110.8212 108.5312 108.2558 105.7163 121.9581 121.6378 116.4027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 17 17 17 10 10 10 34 34 34 35 35 35 36 36 36 39 39 39 15 15 15 23 23 23 10 10 23 23 14 14 14 24 24 24 13 13 24 24 1 1 1 8 8 8 14 14 14 1 1 8 8 11 11 2 2 2 10 10 10 22 22 22 3 3 3 11 11 11 20 20 20 3 3 3 11 11 11 19 19 19 4 4 9 9 16 16 4 4 9 9 15 15 13 13 13 21 21 21 13 13 18 18 1 1 1 25 25 25 26 26 26 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 17 17 17 11 11 11 12 12 12 13 13 13 19 19 19 10 10 10 10 10 10 15 15 15 15 13 13 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 18 18 18 18 18 18 18 18 18 8 11 14 18 25 26 10 12 22 11 19 20 9 15 16 12 29 30 1 11 14 1 11 14 6 13 6 13 4 15 16 4 15 16 5 10 5 10 2 12 22 2 12 22 2 12 22 5 9 5 9 5 9 3 19 20 3 19 20 3 19 20 7 29 30 7 29 30 7 29 30 31 32 33 31 32 33 31 32 33 6 8 6 8 6 8 18 21 18 21 18 21 17 27 28 17 27 28 37 38 37 38 16 27 28 16 27 28 16 27 28 41.7273 160.0155 -83.3594 66.8877 -62.1941 -175.8031 -73.5297 161.3989 45.162 176.7258 55.2828 -61.1953 -42.867 74.4146 -164.682 -178.4157 -53.9668 62.6012 -83.8525 159.5405 41.697 80.931 -35.676 -153.5195 164.5667 -11.0355 -0.6307 -176.233 156.8966 42.7429 -80.7419 -36.7379 -150.8916 85.6236 162.8634 -11.9859 -3.4962 -178.3455 175.0094 -62.3479 57.9111 -63.3574 59.2853 179.5443 56.0939 178.7366 -61.0043 -76.9946 97.8349 156.2624 -28.9081 38.1381 -147.0324 60.2185 179.1116 -58.1508 -61.6302 57.2629 -179.9995 176.594 -64.5129 58.2247 -55.0874 -177.8283 55.7536 -174.5831 62.676 -63.7421 60.2738 -62.4671 171.1148 178.748 57.0597 -60.6671 -61.7663 176.5453 58.8185 62.8033 -58.8851 -176.6119 40.207 -144.1765 154.6221 -29.7613 -81.5898 94.0267 163.9802 -14.991 45.1625 -133.8086 -78.0755 102.9533 59.7395 179.2726 -65.4223 -121.2454 -1.7123 113.5928 -0.9896 179.4598 -179.9647 0.4847 -94.7997 144.7056 29.742 33.2067 -87.288 157.7484 149.4305 28.9358 -86.0278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 12039 LenP2D= 39225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.42D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.00335 0.00513 0.00564 0.00675 0.00823 0.00914 0.00997 0.01135 0.01159 0.01391 0.01429 0.01514 0.01542 0.02118 0.02437 0.02784 0.02810 0.03069 0.03361 0.03542 0.04194 0.04731 0.04993 0.05213 0.05355 0.05565 0.05625 0.05714 0.05859 0.06087 0.06393 0.06570 0.06665 0.07251 0.07468 0.08310 0.09063 0.09614 0.09847 0.09967 0.10656 0.11119 0.11681 0.11852 0.12369 0.13329 0.14750 0.15262 0.15547 0.15910 0.15965 0.15980 0.15996 0.16020 0.16048 0.16080 0.16158 0.16525 0.17182 0.17346 0.18191 0.19528 0.20374 0.22123 0.22861 0.24643 0.25125 0.25261 0.25585 0.26635 0.27667 0.28575 0.28869 0.29018 0.29304 0.29644 0.29844 0.32268 0.32848 0.33810 0.33873 0.34022 0.34079 0.34118 0.34168 0.34211 0.34296 0.34381 0.35265 0.35535 0.35662 0.35812 0.36116 0.38395 0.40678 0.40732 0.42129 0.43242 0.44681 0.45073 0.45370 0.47224 0.50294 0.52633 0.52897 0.52977 0.55766 0.65281 0.87562 0.90383 RFO step: Lambda=-4.04869702D-07. 1 2 3 0.00115449 0.00000133 0.00000000 0.00000101 0.00000048 0.00000048 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.82492 2.79512 2.75467 1.88267 2.81783 1.88194 2.72447 1.89667 2.40505 2.39692 2.80120 1.86516 2.75053 2.57555 1.98547 2.79597 2.58307 1.93714 2.97066 2.95693 2.94855 2.09765 2.93089 2.91281 2.97180 2.92336 2.87544 2.56238 2.92891 2.09299 2.08490 2.09058 2.09393 2.09243 2.08455 2.08857 2.08564 2.07647 2.06575 2.07132 2.06152 1.85511 1.84263 1.85141 1.92333 2.16632 1.97963 2.13213 2.18000 2.02809 2.07476 1.98266 1.82220 1.87703 1.95071 1.94061 1.88391 1.90806 1.88031 1.92956 2.05097 1.82244 1.87082 1.90754 1.85944 1.89698 1.94985 1.92143 1.92686 1.87682 1.86683 1.93875 1.89725 1.94433 1.93697 2.14946 2.11491 2.01876 2.18612 2.05850 2.03842 2.06740 2.08230 2.13348 2.01046 1.92518 1.77785 1.93806 1.90608 1.89715 2.03647 1.87568 1.93661 1.87254 1.87738 1.85625 1.82040 1.93149 1.93913 1.92052 1.93179 1.91869 1.93563 1.91436 1.90800 1.89833 1.88397 1.92340 2.11059 2.11619 2.05613 0.59715 2.72657 -1.55816 1.21675 -0.99395 -3.00594 -1.23507 2.80082 0.76180 2.83835 0.72895 -1.34743 -2.24918 -0.21389 1.90231 2.94229 -1.27619 0.86046 -1.60683 2.61995 0.51336 1.64136 -0.41504 -2.52163 -3.01427 0.10830 0.01174 3.13430 2.57323 0.55796 -1.58173 -0.53985 -2.55512 1.58837 -3.10902 0.04305 0.00336 -3.12776 2.84663 -1.28750 0.78163 -1.28626 0.86280 2.93193 0.85303 3.00209 -1.21196 -1.54065 1.59069 2.56175 -0.59010 0.41627 -2.73557 1.36513 -2.86466 -0.71722 -0.79796 1.25543 -2.88031 -2.84112 -0.78773 1.35971 -0.86799 -2.94017 1.21882 -2.95005 1.26095 -0.86324 1.18878 -0.88340 -3.00759 -3.01011 1.17592 -0.93482 -0.92134 -3.01849 1.15395 1.23951 -0.85763 -2.96837 0.46884 -2.65517 2.49056 -0.63345 -1.64849 1.51069 2.80265 -0.34230 0.71069 -2.43427 -1.40601 1.73222 1.04651 -3.13438 -1.11169 -2.09161 0.01068 2.03337 0.04791 -3.11946 -3.09718 0.01863 -1.58797 2.59125 0.60033 0.61616 -1.48781 2.80446 2.70802 0.60405 -1.38686 0.00004 0.00004 0.00006 0.00002 0.00010 0.00007 -0.00006 0.00009 -0.00005 0.00000 -0.00004 0.00001 -0.00001 0.00010 -0.00004 0.00008 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00007 -0.00003 -0.00008 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00007 0.00000 -0.00013 -0.00004 0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00008 -0.00004 -0.00002 -0.00002 -0.00004 0.00004 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00004 -0.00006 0.00002 0.00001 0.00000 0.00000 0.00003 -0.00005 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00012 0.00007 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00003 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0.00022 0.00000 -0.00001 0.00035 0.00014 -0.00025 0.00011 -0.00010 0.00042 0.00008 0.00033 -0.00001 0.00051 0.00017 0.00225 0.00223 0.00204 0.00187 0.00185 0.00166 0.00193 0.00191 0.00172 0.00077 0.00084 0.00084 0.00045 0.00051 0.00051 0.00065 0.00072 0.00072 -0.00031 -0.00052 -0.00029 0.00020 -0.00001 0.00022 -0.00015 -0.00037 -0.00013 -0.00033 -0.00027 -0.00054 -0.00047 -0.00060 -0.00053 0.00021 0.00060 0.00013 0.00052 0.00017 0.00056 -0.00025 -0.00023 -0.00036 -0.00065 -0.00063 -0.00076 -0.00016 -0.00029 0.00024 0.00011 0.00020 0.00025 0.00023 0.00010 0.00015 0.00013 0.00020 0.00025 0.00023 0.00014 0.00000 0.00010 0.00002 0.00017 0.00013 -0.00015 0.00016 -0.00004 0.00002 -0.00003 0.00000 0.00002 0.00020 -0.00004 0.00022 0.00010 0.00002 0.00003 0.00001 0.00000 0.00008 -0.00002 -0.00004 -0.00025 0.00010 0.00006 0.00005 0.00003 0.00003 0.00003 -0.00002 0.00001 0.00004 0.00007 -0.00003 0.00001 0.00007 0.00004 0.00001 -0.00014 0.00031 -0.00007 -0.00078 -0.00005 -0.00005 0.00015 -0.00019 -0.00008 0.00019 -0.00013 0.00009 0.00004 0.00002 0.00003 -0.00006 -0.00011 0.00029 0.00002 -0.00019 0.00007 0.00008 -0.00031 0.00050 -0.00014 -0.00001 -0.00015 -0.00015 -0.00004 0.00001 -0.00032 0.00039 -0.00022 0.00006 0.00005 0.00008 -0.00016 0.00007 -0.00002 -0.00004 0.00005 0.00026 -0.00025 -0.00001 -0.00011 0.00001 0.00012 -0.00005 0.00008 -0.00003 0.00003 -0.00013 -0.00016 0.00021 0.00000 0.00006 -0.00033 0.00020 0.00011 0.00006 -0.00010 0.00005 0.00007 -0.00005 -0.00001 0.00016 0.00000 -0.00017 0.00004 0.00003 -0.00007 -0.00047 -0.00036 -0.00046 0.00029 0.00044 0.00041 -0.00003 -0.00033 0.00013 -0.00001 -0.00003 0.00010 -0.00019 -0.00060 -0.00051 -0.00100 -0.00102 -0.00074 -0.00064 -0.00077 -0.00060 0.00035 0.00022 0.00039 0.00167 0.00108 0.00061 0.00003 -0.00027 0.00020 0.00025 0.00010 0.00058 0.00063 -0.00022 0.00020 -0.00060 -0.00018 -0.00072 -0.00038 -0.00068 -0.00057 -0.00024 -0.00053 -0.00071 -0.00038 -0.00067 0.00043 0.00001 0.00034 -0.00008 0.00042 0.00001 0.00187 0.00193 0.00167 0.00141 0.00147 0.00121 0.00150 0.00155 0.00129 0.00235 0.00227 0.00224 0.00191 0.00184 0.00180 0.00224 0.00216 0.00213 -0.00030 -0.00051 -0.00027 0.00022 0.00000 0.00025 -0.00011 -0.00032 -0.00008 -0.00112 -0.00058 -0.00138 -0.00085 -0.00142 -0.00089 0.00010 0.00043 -0.00022 0.00012 -0.00001 0.00032 0.00002 0.00022 0.00012 -0.00032 -0.00012 -0.00022 -0.00006 -0.00019 0.00028 0.00015 0.00010 0.00009 -0.00008 -0.00002 -0.00004 -0.00020 -0.00003 -0.00005 -0.00022 2.82505 2.79512 2.75476 1.88269 2.81800 1.88207 2.72432 1.89682 2.40501 2.39694 2.80116 1.86516 2.75055 2.57575 1.98543 2.79618 2.58317 1.93716 2.97069 2.95694 2.94856 2.09773 2.93087 2.91276 2.97155 2.92346 2.87549 2.56243 2.92894 2.09302 2.08493 2.09056 2.09393 2.09247 2.08462 2.08854 2.08565 2.07655 2.06579 2.07133 2.06137 1.85543 1.84256 1.85063 1.92327 2.16627 1.97978 2.13194 2.17992 2.02828 2.07463 1.98275 1.82223 1.87705 1.95074 1.94054 1.88380 1.90835 1.88033 1.92937 2.05103 1.82252 1.87051 1.90804 1.85931 1.89697 1.94970 1.92128 1.92682 1.87683 1.86652 1.93914 1.89703 1.94439 1.93702 2.14954 2.11476 2.01883 2.18610 2.05846 2.03847 2.06766 2.08206 2.13347 2.01035 1.92518 1.77797 1.93801 1.90616 1.89712 2.03650 1.87555 1.93645 1.87275 1.87739 1.85630 1.82007 1.93168 1.93924 1.92058 1.93169 1.91874 1.93570 1.91431 1.90799 1.89849 1.88397 1.92323 2.11063 2.11622 2.05606 0.59668 2.72621 -1.55862 1.21704 -0.99352 -3.00553 -1.23510 2.80049 0.76192 2.83834 0.72893 -1.34733 -2.24938 -0.21450 1.90180 2.94130 -1.27721 0.85972 -1.60748 2.61918 0.51277 1.64171 -0.41482 -2.52123 -3.01260 0.10938 0.01235 3.13433 2.57295 0.55817 -1.58148 -0.53975 -2.55454 1.58900 -3.10924 0.04326 0.00275 -3.12793 2.84592 -1.28788 0.78096 -1.28683 0.86256 2.93140 0.85233 3.00172 -1.21263 -1.54022 1.59070 2.56209 -0.59017 0.41670 -2.73556 1.36701 -2.86273 -0.71555 -0.79655 1.25690 -2.87911 -2.83963 -0.78618 1.36100 -0.86564 -2.93790 1.22106 -2.94814 1.26278 -0.86145 1.19102 -0.88124 -3.00547 -3.01041 1.17541 -0.93508 -0.92113 -3.01849 1.15420 1.23941 -0.85795 -2.96845 0.46772 -2.65575 2.48917 -0.63429 -1.64992 1.50980 2.80275 -0.34187 0.71047 -2.43415 -1.40602 1.73254 1.04653 -3.13416 -1.11157 -2.09194 0.01056 2.03315 0.04785 -3.11965 -3.09689 0.01879 -1.58787 2.59133 0.60025 0.61614 -1.48784 2.80426 2.70798 0.60400 -1.38708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000029 0.006915 0.001155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.662219e-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 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 16 16 17 17 17 18 18 19 19 20 20 20 21 21 10 17 11 34 12 35 13 36 14 15 19 39 10 15 23 13 14 24 11 14 12 22 19 20 15 16 18 21 18 25 26 27 28 29 30 31 32 33 37 38 1.4949 1.4791 1.4577 0.9963 1.4911 0.9959 1.4417 1.0037 1.2727 1.2684 1.4823 0.987 1.4555 1.3629 1.0507 1.4796 1.3669 1.0251 1.572 1.5647 1.5603 1.11 1.551 1.5414 1.5726 1.547 1.5216 1.356 1.5499 1.1076 1.1033 1.1063 1.1081 1.1073 1.1031 1.1052 1.1037 1.0988 1.0931 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 11 12 13 19 10 10 15 13 13 14 1 1 1 8 8 11 2 2 2 10 10 12 3 3 3 11 11 19 4 4 4 9 9 15 5 5 9 6 6 8 13 13 18 1 1 1 18 18 25 16 16 16 17 17 27 7 7 7 12 12 29 12 12 12 31 31 32 16 16 37 1 2 3 4 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 17 34 35 36 39 15 23 23 14 24 24 8 11 14 11 14 14 10 12 22 12 22 22 11 19 20 19 20 20 9 15 16 15 16 16 9 10 10 8 13 13 18 21 21 18 25 26 25 26 26 17 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 37 38 38 118.1161 106.2902 105.5751 106.0777 110.1985 124.1211 113.4246 122.162 124.9047 116.2008 118.875 113.5981 104.4043 107.5459 111.7675 111.1887 107.9404 109.3239 107.7337 110.5555 117.5117 104.4179 107.1903 109.2938 106.5382 108.6892 111.7183 110.0897 110.401 107.5339 106.9616 111.0823 108.7045 111.402 110.9803 123.1549 121.1757 115.6666 125.2552 117.9435 116.7927 118.4532 119.3072 122.2393 115.1909 110.3046 101.863 111.0424 109.2102 108.6987 116.6811 107.4688 110.9596 107.2884 107.5662 106.3551 104.3011 110.666 111.1039 110.0377 110.6832 109.933 110.9036 109.6846 109.3202 108.7661 107.9436 110.2028 120.928 121.2486 117.8076 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 17 17 17 10 10 10 34 34 34 35 35 35 36 36 36 39 39 39 15 15 15 23 23 23 10 10 23 23 14 14 14 24 24 24 13 13 24 24 1 1 1 8 8 8 14 14 14 1 1 8 8 11 11 2 2 2 10 10 10 22 22 22 3 3 3 11 11 11 20 20 20 3 3 3 11 11 11 19 19 19 4 4 9 9 16 16 4 4 9 9 15 15 13 13 13 21 21 21 13 13 18 18 1 1 1 25 25 25 26 26 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 17 17 17 11 11 11 12 12 12 13 13 13 19 19 19 10 10 10 10 10 10 15 15 15 15 13 13 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 21 21 21 21 18 18 18 18 18 18 18 18 8 11 14 18 25 26 10 12 22 11 19 20 9 15 16 12 29 30 1 11 14 1 11 14 6 13 6 13 4 15 16 4 15 16 5 10 5 10 2 12 22 2 12 22 2 12 22 5 9 5 9 5 9 3 19 20 3 19 20 3 19 20 7 29 30 7 29 30 7 29 30 31 32 33 31 32 33 31 32 33 6 8 6 8 6 8 18 21 18 21 18 21 17 27 28 17 27 28 37 38 37 38 16 27 28 16 27 28 16 27 34.2142 156.2207 -89.2758 69.7148 -56.9494 -172.2277 -70.7642 160.4753 43.6477 162.6254 41.766 -77.2019 -128.8688 -12.2551 108.9943 168.581 -73.1204 49.3006 -92.0648 150.112 29.4136 94.043 -23.7803 -144.4786 -172.7048 6.2049 0.6727 179.5824 147.435 31.969 -90.6266 -30.9313 -146.3974 91.0071 -178.1337 2.4667 0.1924 -179.2072 163.0999 -73.7681 44.7844 -73.6973 49.4346 167.9871 48.8752 172.0072 -69.4403 -88.2727 91.1398 146.7774 -33.8101 23.8507 -156.7368 78.2163 -164.1331 -41.0937 -45.7199 71.9308 -165.0299 -162.7844 -45.1337 77.9056 -49.7319 -168.4594 69.8333 -169.0255 72.247 -49.4603 68.1123 -50.6152 -172.3225 -172.4669 67.3754 -53.5612 -52.789 -172.9467 66.1167 71.019 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= 0.0|-DE/DX = 0.0|-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 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 0 284.13759999999985 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1.30519 1.02800 1.06218 0.41737 0.32032 0.24106 1.13222 0.85961 0.93428 0.89794 1.25812 1.02931 1.19355 0.46328 0.25636 0.44613 1.15912 0.83101 0.82095 0.74052 1.00419 1.14717 0.98560 0.12798 0.42774 0.10044 1.15915 0.83100 0.82238 0.73148 0.99202 1.01927 1.12026 0.17306 0.22338 0.34432 1.17440 0.81372 0.74776 0.49360 0.94779 0.81588 0.77314 0.07519 -0.02104 -0.00581 1.17432 0.81391 0.73281 0.66035 0.88456 0.79163 0.91304 0.06260 0.06907 0.17546 1.17443 0.81385 0.74690 0.46496 0.90473 0.89347 0.73114 0.03506 -0.04049 -0.06165 1.17436 0.81373 0.74424 0.57623 0.84003 0.85043 0.85253 0.11947 0.03007 0.01102 1.17445 0.81393 0.79134 0.18841 0.86866 0.84386 0.80862 0.16033 0.14806 0.11094 1.17443 0.81392 0.78716 0.20744 0.88222 0.78340 0.86394 0.15854 0.16301 0.11831 1.17441 0.81393 0.75868 0.30290 0.90574 0.83928 0.83435 -0.05611 -0.06470 -0.11116 1.17432 0.81410 0.74566 0.61167 0.81773 0.82278 0.98376 0.07221 0.11890 0.19966 1.17420 0.81409 0.72181 0.69260 0.88127 0.93250 0.89095 0.11465 0.23163 0.15216 1.17433 0.81405 0.74741 0.61188 0.86327 0.85293 0.90638 0.13859 0.12847 0.19662 1.17418 0.81423 0.72421 0.70109 0.86833 0.93646 0.93462 0.14740 0.21220 0.25487 1.17440 0.81414 0.75188 0.65568 0.90035 0.84634 0.88401 0.17565 0.24406 0.29135 0.51400 0.22401 0.47148 0.12859 0.48901 0.17650 0.51761 0.23585 0.51988 0.24659 0.51413 0.25335 0.51227 0.22907 0.52157 0.27664 0.52837 0.20111 0.51461 0.28143 0.51067 0.24763 0.50842 0.21892 0.49191 0.13995 0.48373 0.14139 0.49282 0.15683 0.51258 0.21652 0.51830 0.25902 0.49481 0.14554 0.5983 1.9749 4.2559 4.7298 -120.3061 -111.6021 -135.6725 9.5606 -3.2100 12.0726 2.2208 10.9248 -13.1456 9.5606 -3.2100 12.0726 -2.2080 9.8050 7.6179 -13.0711 1.4573 32.2899 14.2831 9.0395 4.7874 -16.5887 -4543.8247 -1180.6667 -1099.0081 13.0387 -4.3478 123.4739 71.2977 -47.9736 37.7149 -830.9571 -896.7395 -401.2048 47.8076 48.1242 51.1261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.13759999999985 AuxInfo=1/0/N:21,20,18,17,19,16,11,15,14,12,13,10,9,8,7,2,6,5,3,4,1/CRV:1.3,6.3,8.3,9.3,17.1,18.1/rA:39OOOOO1O1ONNCCCCC3C3C3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s10;s3s11;s4s9;s5s9s10;s6s8s13;s13;s1;s16s17;s7s12;s12;s16;s11;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s20;s2;s3;s4;s21;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.699545 0.000000 3.650974 3.057028 0.000000 4.929779 5.585444 6.138540 0.000000 3.205501 2.773704 5.056056 4.611133 0.000000 4.511457 4.941959 4.248374 2.663805 5.283427 0.000000 4.316246 4.832177 2.633484 8.229678 6.476739 6.461316 0.000000 2.468856 3.066767 2.595846 3.625936 3.613934 2.337113 4.634996 0.000000 3.227716 3.917398 5.170840 2.356474 2.321862 3.563012 6.969734 2.789084 0.000000 1.494881 2.472385 2.984695 4.197796 2.475880 3.671185 4.509011 1.455517 2.483879 0.000000 2.423848 1.457707 2.489081 5.554168 2.788488 4.769496 3.804609 2.507343 3.757015 1.572007 0.000000 3.160942 2.438248 1.491131 6.568204 4.348122 5.179441 2.395533 3.054912 5.080045 2.678026 1.560308 0.000000 3.495349 4.684909 5.097598 1.441727 3.695618 2.439542 6.973456 2.502588 1.479561 2.898517 4.372870 5.384895 0.000000 2.468485 2.801392 4.385878 3.607348 1.272700 4.090425 6.003354 2.492652 1.366903 1.564742 2.536726 3.988804 2.524287 0.000000 3.347351 4.078359 3.794714 2.423747 4.111464 1.268397 5.888979 1.362923 2.480834 2.490309 3.757333 4.408933 1.572610 2.879807 0.000000 3.449290 5.745528 5.758408 2.465001 4.491546 3.316062 7.176379 3.296608 2.500534 3.519179 5.091025 5.982636 1.546974 3.369567 2.570668 0.000000 1.479114 4.983766 4.432059 4.649309 4.266995 4.285394 5.021908 2.881235 3.513936 2.550775 3.785153 4.320908 3.257555 3.312647 3.280076 2.614476 0.000000 2.557645 5.652202 5.625877 3.844609 4.259013 4.344127 6.531339 3.514160 2.966530 3.241530 4.702279 5.554474 2.636558 3.302688 3.367279 1.521617 1.549914 0.000000 3.047962 3.807866 2.438357 7.316033 5.099709 5.945150 1.482329 3.811816 5.780945 3.309928 2.575079 1.550960 5.990974 4.716396 5.131825 6.210626 4.019188 5.464315 0.000000 4.579855 2.722836 2.464213 7.745173 5.101892 6.359822 2.937251 4.378851 6.210129 3.983526 2.542177 1.541391 6.668417 5.036233 5.681444 7.413608 5.829216 7.019221 2.539303 0.000000 4.717690 7.012466 6.812865 2.767699 5.777594 3.765086 8.222011 4.396496 3.652070 4.826765 6.395810 7.194960 2.507044 4.675081 3.435986 1.355951 3.669178 2.520956 7.376281 8.644007 0.000000 2.443794 2.119753 3.409677 6.170380 2.648819 5.693962 4.072224 3.395444 4.107586 2.138303 1.110030 2.165754 4.927454 2.771005 4.582642 5.462256 3.921623 4.812244 2.666032 2.902191 6.805943 0.000000 3.016815 3.077201 1.680116 4.491897 4.339325 2.658406 3.955300 1.050665 3.802260 2.106732 2.552960 2.549737 3.490183 3.360821 2.118014 4.236327 3.503015 4.391274 3.403035 3.797485 5.244713 3.566855 0.000000 4.112816 4.551970 6.129757 2.483345 2.563468 4.300456 7.939382 3.788391 1.025092 3.431689 4.570069 5.977149 2.139907 2.067007 3.359069 3.033204 4.367756 3.573772 6.707354 7.010209 3.982232 4.811247 4.782811 0.000000 2.133408 5.159513 4.008846 4.594370 4.922446 3.671241 4.734897 2.588234 3.917467 2.813852 4.013615 4.258296 3.298444 3.828749 2.904666 2.746709 1.107565 2.204920 4.005124 5.799503 3.604020 4.398967 3.014706 4.848220 0.000000 2.018898 5.701430 5.013260 5.693454 4.955701 5.327688 5.034278 3.873785 4.488906 3.396349 4.376178 4.745364 4.321314 4.176186 4.367446 3.499273 1.103281 2.178246 4.083528 6.207658 4.398298 4.301463 4.360879 5.275768 1.796504 0.000000 3.407139 6.720800 6.478181 4.578240 5.286917 5.102298 7.127954 4.491372 3.999241 4.285365 5.697487 6.434447 3.542026 4.392192 4.275470 2.133030 2.155279 1.106286 6.149544 7.925411 2.578706 5.743607 5.295653 4.496887 2.680509 2.326998 0.000000 2.625582 5.501199 6.014115 4.115641 3.645074 5.013962 6.886474 3.935237 2.736574 3.287714 4.627352 5.697365 2.953370 2.952643 3.909249 2.179297 2.160248 1.108058 5.656814 7.060252 3.228285 4.536517 4.870778 3.148084 3.074597 2.617136 1.772575 0.000000 3.462914 4.097207 3.403580 8.011547 5.192201 6.881414 2.140528 4.644149 6.244774 3.856550 2.924463 2.192799 6.657931 5.059458 5.969354 6.844507 4.564471 5.945586 1.107268 2.711358 8.063096 2.595337 4.356654 7.092242 4.768366 4.472626 6.604181 5.961439 0.000000 2.279229 4.150951 2.772105 6.744205 4.914724 5.494544 2.142810 3.421055 5.281719 2.929816 2.749851 2.197921 5.363975 4.361213 4.629471 5.364339 3.018473 4.518336 1.103098 3.499611 6.484466 2.826673 3.214824 6.228859 3.027627 3.009135 5.122174 4.795592 1.809886 0.000000 4.764603 2.884489 3.431903 8.199911 4.945430 7.107766 3.530763 4.989204 6.422677 4.290827 2.737262 2.193871 7.086486 5.137950 6.296660 7.795713 6.134733 7.269012 2.887091 1.105223 9.086775 2.681721 4.585545 7.136872 6.291735 6.422948 8.171360 7.150708 2.625213 3.837006 0.000000 5.263336 3.796852 2.768111 8.572002 6.156366 6.947398 2.514605 5.076667 7.152396 4.829486 3.499690 2.177165 7.480399 6.017584 6.378605 8.137161 6.394883 7.703964 2.690280 1.103673 9.316496 3.829466 4.350479 7.998528 6.253587 6.671343 8.538739 7.837005 2.871718 3.749066 1.795675 0.000000 5.091616 2.432096 2.647253 7.543575 5.121823 6.157540 3.827820 4.409020 6.159556 4.194026 2.819585 2.168876 6.625222 5.071066 5.592179 7.568504 6.324203 7.379296 3.484097 1.098823 8.772139 3.388778 3.808297 6.901092 6.241733 6.852385 8.354019 7.419241 3.764642 4.335995 1.782477 1.806415 0.000000 3.867436 0.996266 3.989040 5.472408 2.053834 5.316574 5.642636 3.522891 3.600400 2.697403 1.982974 3.270606 4.635793 2.463365 4.358711 5.713624 5.162634 5.611557 4.478815 3.546099 6.998302 2.253905 3.782894 4.053384 5.508565 5.879339 6.691954 5.281115 4.621866 4.716844 3.462191 4.645975 3.291941 0.000000 4.220415 3.969874 0.995880 6.939714 5.964748 4.870381 2.032601 3.403258 6.061671 3.818233 3.310142 2.003171 5.884936 5.291988 4.538892 6.395993 4.864619 6.182572 2.417279 2.739553 7.378328 4.090353 2.452606 7.043247 4.335874 5.294433 6.931329 6.650991 3.419215 2.831558 3.745765 2.637743 3.085705 4.911777 0.000000 5.293168 5.690410 5.912234 1.003672 5.193284 2.015152 8.135248 3.572701 3.052422 4.452651 5.721947 6.555148 1.971653 4.130517 2.259025 3.016716 5.005863 4.422190 7.372588 7.695995 3.186841 6.479231 4.264925 3.333012 4.734243 6.076055 5.139517 4.852879 8.165342 6.855529 8.268070 8.453538 7.423607 5.724149 6.665808 0.000000 5.519175 7.357387 7.210090 2.386753 6.238120 3.605322 8.861937 4.760991 3.962422 5.381005 6.922166 7.726957 2.706981 5.133938 3.579975 2.134764 4.592519 3.520978 8.070356 9.118581 1.093148 7.439116 5.568287 4.171884 4.409789 5.404304 3.669870 4.150886 8.813307 7.248456 9.619200 9.805429 9.126201 7.342577 7.806128 2.645225 0.000000 5.163921 7.853181 7.483780 3.853911 6.536344 4.694486 8.616966 5.202364 4.557142 5.542092 7.098480 7.824133 3.523832 5.478680 4.373674 2.140567 3.917472 2.758635 7.808995 9.319033 1.096097 7.417062 6.003635 4.868475 3.886247 4.404067 2.347404 3.496709 8.459572 6.833263 9.738114 9.936878 9.544040 7.847582 7.961102 4.259384 1.874653 0.000000 4.635318 5.699812 3.483180 8.742253 7.099817 6.992732 0.987001 5.235448 7.513067 5.093874 4.556679 3.273124 7.445365 6.595056 6.426214 7.455309 5.144045 6.691134 2.044941 3.875014 8.433456 4.706028 4.626933 8.489546 4.850743 4.962587 7.150071 7.091953 2.505072 2.367191 4.354928 3.409376 4.802817 6.459702 2.830105 8.672412 9.139499 8.709182 0.000000 0.5541631 0.2253357 0.2138846 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= 240 241 241 241 241 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11927 LenP2D= 38671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.53D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 241 241 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1102.22489581538 -1101.95201100473 0.272884810648 -1102.54348549396 -0.591474489229 -1102.56066949945 -0.017184005490 -1102.73016750445 -0.169498005000 -1102.74373129405 -0.013563789607 -1102.74443054994 -0.000699255887 -1102.74476883213 -0.000338282191 -1102.74479539076 -0.000026558625 -1102.74451349568 0.000281895079 -1102.74451553071 -0.000002035030 -1102.74451476890 0.000000761808 -1102.74451606185 -0.000001292953 -1102.74451609345 -0.000000031595 -1102.74451609940 -0.000000005952 -1102.74451610000 -0.000000000599 -1102.74451610010 -0.000000000104 -1102.74451610009 0.000000000014 -1102.74451610011 -0.000000000016 -1102.74451610 19 1.099423209831e+03 -6.567427348392e+03 2.373759770012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.35380469e-01 7.76974886e-01 1.67441957e+00 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 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011217059 -0.002790950 0.026839896 0.010584391 -0.007865755 -0.025778142 -0.020081210 -0.000118713 -0.025385404 -0.032163390 0.008813306 0.006950742 0.019354043 -0.037578142 0.031252676 -0.011829904 0.014219705 -0.036300615 0.042940806 0.003870586 -0.028058889 -0.023291888 0.000430509 0.007735289 0.015899995 -0.009683533 0.006526574 0.008350189 -0.007261027 -0.027763884 0.014708005 0.005083591 0.009072141 0.017749157 0.004443296 0.013347947 -0.006916404 -0.000191594 -0.002799800 -0.029243143 0.028129532 -0.019883285 0.030241600 0.001523462 0.025875691 -0.009513223 0.007590106 0.010275907 -0.007346050 0.014800322 0.010250396 -0.007389108 -0.001381576 -0.009574269 -0.017295423 0.006301426 0.010149405 0.002424234 -0.012836816 0.001545189 -0.007203761 -0.002702948 -0.010615671 -0.003236874 0.007556502 0.009963325 0.020877658 -0.000081059 -0.006614636 -0.007972002 -0.002522144 0.007198575 -0.004444280 0.001196963 -0.009025975 0.005582682 0.001517906 0.004693190 -0.005359397 0.001937499 -0.000318192 0.006370455 -0.004002654 0.005881123 -0.003102698 -0.008308085 0.009537420 -0.018218586 -0.011056537 0.007106155 0.003451722 -0.001524489 0.006083611 0.000950051 0.008383119 0.001602205 -0.004622525 -0.005221314 -0.000744378 -0.005385482 -0.014434964 0.008769739 0.009822282 0.011924095 -0.006327363 0.004205015 -0.012940076 -0.013067606 -0.003341883 -0.003338016 -0.005515063 -0.000898911 0.005489036 0.004904289 0.004126796 0.012629429 0.002211686 0.042940806 0.013737383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1102.80072736149 -1102.80075871864 -0.000031357151 -1102.80075822531 0.000000493325 -1102.80075912059 -0.000000895281 -1102.80075914944 -0.000000028843 -1102.80075919128 -0.000000041849 -1102.80075919265 -0.000000001369 -1102.80075919286 -0.000000000210 -1102.80075919284 0.000000000025 -1102.80075919285 -0.000000000008 -1102.80075919 10 1.097849203245e+03 -6.484683933560e+03 2.333411940634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791938 -18.790471 -18.777882 -18.775197 -18.765590 -18.759977 -18.758682 -14.051593 -14.041836 -10.028335 -10.026990 -10.026575 -10.025412 -9.981324 -9.974359 -9.968055 -9.961349 -9.932503 -9.922926 -9.905099 -9.880564 -0.996951 -0.977042 -0.964853 -0.958409 -0.948366 -0.938901 -0.928334 -0.881502 -0.851400 -0.759320 -0.732552 -0.701161 -0.680295 -0.646875 -0.629861 -0.627740 -0.594297 -0.581849 -0.544916 -0.524582 -0.512550 -0.502792 -0.489591 -0.486439 -0.479504 -0.470300 -0.464019 -0.453016 -0.436840 -0.421643 -0.418393 -0.408028 -0.394066 -0.388582 -0.385772 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105.844073 105.843272 105.840614 1.097849203245D+03 PT9331.700S 2017-05-29T11:40:07.000+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 O O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.229431 -0.407950 -0.501589 -0.404055 -0.220535 -0.178294 -0.470817 -0.344733 -0.416317 0.185373 -0.277747 0.337606 -0.012130 0.091403 0.047633 0.602695 -0.360790 -0.605854 -0.433917 -0.767580 -0.737857 0.261992 0.399926 0.334490 0.246537 0.233525 0.232520 0.258664 0.201792 0.270524 0.203959 0.241698 0.272664 0.368139 0.374877 0.350355 0.270898 0.222682 0.359648 0.00000 -18.75998 -18.75868 -14.05159 -14.04184 -10.02833 -10.02699 -10.02658 -10.02541 -9.98132 -9.97436 -9.96805 -9.96135 -9.93250 -9.92293 -9.90510 -9.88056 -0.99695 -0.97704 -0.96485 -0.95841 -0.94837 -0.93890 -0.92833 -0.88150 -0.85140 -0.75932 -0.73255 -0.70116 -0.68029 -0.64687 -0.62986 -0.62774 -0.59430 -0.58185 -0.54492 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98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79194 -18.79047 -18.77788 -18.77520 -18.76559 -18.75998 -18.75868 -14.05159 -14.04184 -10.02833 -10.02699 -10.02658 -10.02541 -9.98132 -9.97436 -9.96805 -9.96135 -9.93250 -9.92293 -9.90510 -9.88056 -0.99695 -0.97704 -0.96485 -0.95841 -0.94837 -0.93890 -0.92833 -0.88150 -0.85140 -0.75932 -0.73255 -0.70116 -0.68029 -0.64687 -0.62986 -0.62774 -0.59430 -0.58185 -0.54492 -0.52458 -0.51255 -0.50279 -0.48959 -0.48644 -0.47950 -0.47030 -0.46402 -0.45302 -0.43684 -0.42164 -0.41839 -0.40803 -0.39407 -0.38858 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0.14918 0.46150 0.15219 0.50780 0.23528 0.51297 0.26538 0.48494 0.15137 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 O O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.264171 -0.433778 -0.550148 -0.439946 -0.279948 -0.256194 -0.488772 -0.357314 -0.359169 0.181207 -0.233149 0.341244 -0.061506 0.178800 0.080597 0.591835 -0.330862 -0.568555 -0.427824 -0.722167 -0.718134 0.236927 0.421618 0.350751 0.224694 0.226464 0.222149 0.249021 0.207842 0.270497 0.207368 0.231863 0.277089 0.377212 0.385878 0.386311 0.256922 0.221657 0.363690 0.00000 3.68979414e-01 2.05145797e+00 1.36914145e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9379 5.2143 3.4800 6.3387 -117.6158 -116.3698 -133.2902 6.4204 0.3198 6.9324 4.8095 6.0555 -10.8649 6.4204 0.3198 6.9324 -0.0162 51.0610 -4.2493 12.1925 41.6969 23.5394 -3.3070 13.6563 1.6959 -5.8908 -4829.4948 -1236.9578 -1132.9486 -8.2665 96.7501 113.0449 38.4048 -12.0164 29.0065 -878.7563 -920.2848 -413.8857 12.5143 0.8429 23.2079 0 -1102.8007592 4.391E-9 3.859E-5 3.575727,4.5020897,-8.0778167,4.7733814,0.2377535,5.1540793 C01 [X(C12H18N2O7)] 0.3689794 2.051458 1.3691415 @ 0.000011490 -0.000009274 0.000032985 0.000021676 -0.000032900 0.000026709 -0.000008657 0.000072390 -0.000055912 -0.000014228 -0.000055360 0.000094829 0.000021761 0.000051605 -0.000027067 0.000004941 -0.000055112 -0.000007617 -0.000033627 -0.000059180 -0.000055449 0.000108634 0.000034113 0.000059906 -0.000027516 -0.000045810 0.000006002 0.000010271 0.000014212 -0.000005710 -0.000040973 0.000035894 -0.000007299 -0.000001493 -0.000002612 0.000046039 -0.000073090 0.000078032 -0.000135009 0.000030194 -0.000059399 0.000003495 -0.000155048 0.000022916 0.000007896 0.000080789 0.000012835 0.000049229 -0.000006060 0.000015680 0.000004278 0.000019737 0.000036504 0.000020287 0.000049314 0.000004655 0.000032131 -0.000006143 0.000014001 0.000061328 -0.000007191 -0.000021072 -0.000014193 0.000031949 0.000002250 0.000013958 -0.000039751 -0.000040558 -0.000004278 0.000022804 -0.000027649 0.000016358 -0.000006213 -0.000002387 -0.000006138 -0.000004948 0.000009948 -0.000002868 -0.000018237 -0.000015568 -0.000012334 -0.000005926 -0.000012962 -0.000008085 -0.000000809 -0.000010664 0.000011153 -0.000024998 -0.000006876 0.000009979 -0.000009561 0.000009166 -0.000006120 -0.000013787 -0.000000178 -0.000014982 -0.000001906 -0.000004503 -0.000021972 0.000018960 -0.000042332 -0.000004923 0.000059784 0.000039247 -0.000032017 0.000070475 0.000052838 -0.000066659 -0.000014258 -0.000008993 -0.000006797 -0.000012017 -0.000004878 -0.000004204 -0.000036341 0.000011982 0.000003074 284.13759999999985 AuxInfo=1/0/N:21,20,18,17,19,16,11,15,14,12,13,10,9,8,7,2,6,5,3,4,1/CRV:1.3,6.3,8.3,9.3,17.1,18.1/rA:39OOOOO1O1ONNCCCCC3C3C3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s10;s3s11;s4s9;s5s9s10;s6s8s13;s13;s1;s16s17;s7s12;s12;s16;s11;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s20;s2;s3;s4;s21;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000065807 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H18N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.13759999999985 0 1 AuxInfo=1/0/N:21,20,18,17,19,16,11,15,14,12,13,10,9,8,7,2,6,5,3,4,1/CRV:1.3,6.3,8.3,9.3,17.1,18.1/rA:39OOOOO1O1ONNCCCCC3C3C3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s10;s3s11;s4s9;s5s9s10;s6s8s13;s13;s1;s16s17;s7s12;s12;s16;s11;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s20;s2;s3;s4;s21;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28759.inp" -scrdir="/scratch/" chk=000065807-Freq.chk nprocshared=4 mem=3GB #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 000065807 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000240 0.000071 0.056053 0.017376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.035154e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1950.6219931620 246 576 246 80 80 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 39 39 39 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 0 284.13759999999985 AuxInfo=1/0/N:21,20,18,17,19,16,11,15,14,12,13,10,9,8,7,2,6,5,3,4,1/CRV:1.3,6.3,8.3,9.3,17.1,18.1/rA:39OOOOO1O1ONNCCCCC3C3C3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s10;s3s11;s4s9;s5s9s10;s6s8s13;s13;s1;s16s17;s7s12;s12;s16;s11;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s20;s2;s3;s4;s21;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.699545 0.000000 3.650975 3.057029 0.000000 4.929779 5.585445 6.138541 0.000000 3.205501 2.773704 5.056057 4.611133 0.000000 4.511458 4.941959 4.248374 2.663806 5.283427 0.000000 4.316245 4.832177 2.633483 8.229678 6.476739 6.461316 0.000000 2.468856 3.066768 2.595846 3.625936 3.613935 2.337113 4.634996 0.000000 3.227716 3.917398 5.170841 2.356474 2.321861 3.563012 6.969734 2.789085 0.000000 1.494882 2.472385 2.984695 4.197795 2.475880 3.671185 4.509012 1.455517 2.483879 0.000000 2.423848 1.457707 2.489082 5.554169 2.788489 4.769496 3.804608 2.507343 3.757015 1.572007 0.000000 3.160942 2.438248 1.491132 6.568205 4.348122 5.179441 2.395532 3.054912 5.080045 2.678026 1.560308 0.000000 3.495349 4.684909 5.097598 1.441727 3.695618 2.439542 6.973456 2.502587 1.479561 2.898516 4.372870 5.384895 0.000000 2.468485 2.801391 4.385877 3.607349 1.272700 4.090425 6.003353 2.492651 1.366903 1.564740 2.536726 3.988803 2.524287 0.000000 3.347351 4.078360 3.794714 2.423748 4.111463 1.268397 5.888979 1.362922 2.480835 2.490309 3.757333 4.408933 1.572610 2.879806 0.000000 3.449290 5.745528 5.758408 2.465002 4.491546 3.316062 7.176378 3.296608 2.500534 3.519178 5.091025 5.982635 1.546975 3.369566 2.570667 0.000000 1.479114 4.983766 4.432060 4.649310 4.266995 4.285395 5.021907 2.881236 3.513936 2.550776 3.785154 4.320908 3.257556 3.312647 3.280076 2.614476 0.000000 2.557646 5.652203 5.625877 3.844609 4.259013 4.344128 6.531339 3.514160 2.966530 3.241530 4.702280 5.554474 2.636558 3.302688 3.367279 1.521616 1.549915 0.000000 3.047962 3.807865 2.438357 7.316033 5.099709 5.945150 1.482328 3.811815 5.780945 3.309928 2.575079 1.550960 5.990973 4.716395 5.131824 6.210625 4.019188 5.464315 0.000000 4.579855 2.722836 2.464213 7.745174 5.101892 6.359823 2.937251 4.378852 6.210129 3.983527 2.542177 1.541392 6.668417 5.036233 5.681443 7.413607 5.829216 7.019221 2.539303 0.000000 4.717690 7.012466 6.812866 2.767699 5.777594 3.765086 8.222011 4.396496 3.652070 4.826765 6.395811 7.194960 2.507044 4.675081 3.435986 1.355951 3.669178 2.520956 7.376281 8.644007 0.000000 2.443794 2.119752 3.409677 6.170381 2.648820 5.693962 4.072223 3.395445 4.107587 2.138304 1.110030 2.165754 4.927455 2.771005 4.582642 5.462256 3.921624 4.812244 2.666031 2.902190 6.805943 0.000000 3.016815 3.077201 1.680116 4.491897 4.339324 2.658406 3.955300 1.050665 3.802260 2.106732 2.552959 2.549737 3.490183 3.360820 2.118013 4.236326 3.503015 4.391274 3.403034 3.797485 5.244714 3.566854 0.000000 4.112816 4.551970 6.129758 2.483345 2.563468 4.300456 7.939382 3.788391 1.025092 3.431688 4.570069 5.977149 2.139907 2.067007 3.359069 3.033204 4.367757 3.573772 6.707354 7.010209 3.982232 4.811247 4.782811 0.000000 2.133409 5.159513 4.008847 4.594370 4.922446 3.671242 4.734897 2.588234 3.917468 2.813853 4.013616 4.258296 3.298445 3.828749 2.904666 2.746708 1.107565 2.204921 4.005124 5.799503 3.604020 4.398967 3.014706 4.848220 0.000000 2.018898 5.701430 5.013260 5.693454 4.955701 5.327688 5.034278 3.873785 4.488906 3.396350 4.376178 4.745363 4.321314 4.176186 4.367445 3.499272 1.103280 2.178246 4.083528 6.207658 4.398298 4.301464 4.360878 5.275768 1.796503 0.000000 3.407138 6.720799 6.478181 4.578239 5.286916 5.102297 7.127953 4.491372 3.999241 4.285365 5.697486 6.434446 3.542025 4.392191 4.275469 2.133029 2.155279 1.106286 6.149543 7.925410 2.578705 5.743607 5.295652 4.496887 2.680509 2.326997 0.000000 2.625582 5.501199 6.014115 4.115641 3.645074 5.013962 6.886473 3.935237 2.736574 3.287713 4.627352 5.697364 2.953370 2.952643 3.909249 2.179297 2.160247 1.108058 5.656813 7.060251 3.228285 4.536518 4.870778 3.148085 3.074597 2.617135 1.772575 0.000000 3.462914 4.097207 3.403580 8.011547 5.192201 6.881415 2.140527 4.644149 6.244775 3.856551 2.924463 2.192799 6.657931 5.059457 5.969353 6.844507 4.564471 5.945586 1.107268 2.711358 8.063096 2.595337 4.356654 7.092242 4.768366 4.472626 6.604180 5.961438 0.000000 2.279229 4.150951 2.772105 6.744204 4.914725 5.494544 2.142810 3.421055 5.281719 2.929817 2.749851 2.197921 5.363975 4.361212 4.629470 5.364338 3.018472 4.518336 1.103099 3.499612 6.484466 2.826673 3.214824 6.228859 3.027626 3.009135 5.122173 4.795591 1.809886 0.000000 4.764603 2.884490 3.431903 8.199912 4.945431 7.107767 3.530762 4.989204 6.422678 4.290828 2.737262 2.193871 7.086486 5.137949 6.296660 7.795713 6.134733 7.269012 2.887090 1.105222 9.086776 2.681721 4.585544 7.136873 6.291735 6.422948 8.171360 7.150708 2.625213 3.837007 0.000000 5.263336 3.796851 2.768110 8.572002 6.156366 6.947398 2.514604 5.076667 7.152396 4.829486 3.499690 2.177165 7.480399 6.017583 6.378605 8.137160 6.394883 7.703964 2.690280 1.103674 9.316495 3.829465 4.350479 7.998527 6.253587 6.671342 8.538738 7.837004 2.871717 3.749066 1.795675 0.000000 5.091616 2.432096 2.647253 7.543575 5.121823 6.157541 3.827820 4.409021 6.159557 4.194027 2.819585 2.168877 6.625222 5.071066 5.592179 7.568504 6.324204 7.379297 3.484097 1.098823 8.772139 3.388777 3.808297 6.901092 6.241734 6.852385 8.354019 7.419241 3.764642 4.335996 1.782476 1.806415 0.000000 3.867437 0.996266 3.989041 5.472409 2.053834 5.316574 5.642635 3.522892 3.600401 2.697404 1.982974 3.270606 4.635793 2.463365 4.358712 5.713624 5.162635 5.611558 4.478815 3.546099 6.998303 2.253905 3.782894 4.053384 5.508566 5.879339 6.691954 5.281115 4.621866 4.716844 3.462192 4.645975 3.291941 0.000000 4.220415 3.969874 0.995880 6.939715 5.964749 4.870382 2.032600 3.403258 6.061672 3.818234 3.310142 2.003171 5.884936 5.291987 4.538892 6.395993 4.864619 6.182573 2.417278 2.739553 7.378328 4.090352 2.452606 7.043248 4.335874 5.294432 6.931328 6.650991 3.419214 2.831558 3.745765 2.637742 3.085705 4.911777 0.000000 5.293168 5.690410 5.912235 1.003673 5.193284 2.015152 8.135248 3.572701 3.052423 4.452651 5.721948 6.555148 1.971653 4.130517 2.259026 3.016716 5.005864 4.422190 7.372588 7.695996 3.186841 6.479232 4.264925 3.333012 4.734244 6.076055 5.139517 4.852879 8.165342 6.855529 8.268071 8.453538 7.423608 5.724150 6.665808 0.000000 5.519176 7.357388 7.210091 2.386753 6.238120 3.605322 8.861937 4.760991 3.962423 5.381005 6.922167 7.726958 2.706982 5.133939 3.579975 2.134765 4.592520 3.520978 8.070356 9.118581 1.093148 7.439117 5.568287 4.171884 4.409790 5.404304 3.669870 4.150886 8.813308 7.248456 9.619200 9.805429 9.126202 7.342579 7.806129 2.645225 0.000000 5.163922 7.853182 7.483781 3.853911 6.536344 4.694486 8.616966 5.202364 4.557142 5.542092 7.098480 7.824133 3.523833 5.478681 4.373674 2.140568 3.917473 2.758635 7.808995 9.319033 1.096097 7.417063 6.003635 4.868475 3.886248 4.404067 2.347405 3.496710 8.459572 6.833263 9.738115 9.936878 9.544041 7.847583 7.961102 4.259383 1.874653 0.000000 4.635318 5.699812 3.483180 8.742253 7.099817 6.992732 0.987001 5.235448 7.513067 5.093875 4.556678 3.273124 7.445365 6.595055 6.426213 7.455308 5.144044 6.691134 2.044941 3.875014 8.433456 4.706027 4.626932 8.489546 4.850743 4.962587 7.150070 7.091952 2.505071 2.367191 4.354928 3.409375 4.802817 6.459702 2.830104 8.672412 9.139499 8.709182 0.000000 C12H18N2O7 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 0 284.13759999999985 AuxInfo=1/0/N:21,20,18,17,19,16,11,15,14,12,13,10,9,8,7,2,6,5,3,4,1/CRV:1.3,6.3,8.3,9.3,17.1,18.1/rA:39OOOOO1O1ONNCCCCC3C3C3CCCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s10;s3s11;s4s9;s5s9s10;s6s8s13;s13;s1;s16s17;s7s12;s12;s16;s11;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s20;s2;s3;s4;s21;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5541631 0.2253357 0.2138846 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= 13203 NPrTT= 67656 LenC2= 11927 LenP2D= 38671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.53D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 241 241 241 241 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1102.30623614748 -1101.94063208239 0.365604065086 -1102.58505237897 -0.644420296580 -1102.64139346625 -0.056341087276 -1102.78932561152 -0.147932145269 -1102.80010120272 -0.010775591199 -1102.80062916909 -0.000527966370 -1102.80072716167 -0.000097992585 -1102.80073349500 -0.000006333330 -1102.80075533498 -0.000021839976 -1102.80075622138 -0.000000886399 -1102.80075574971 0.000000471668 -1102.80075701592 -0.000001266207 -1102.80075713111 -0.000000115192 -1102.80075713696 -0.000000005854 -1102.80075713707 -0.000000000105 -1102.80075713719 -0.000000000121 -1102.80075713716 0.000000000025 -1102.80075714 18 1.097849300901e+03 -6.484684043027e+03 2.333411991827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 2.51D+02 5.43D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 6.97D+01 1.30D+00. 117 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 2.28D-01 4.82D-02. 117 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.17D-04 7.42D-04. 85 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 2.06D-08 1.24D-05. 7 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 2.50D-12 1.08D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.09D-15 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 563 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.027 12.031 148.358 -14.454 -1.452 142.824 316.558 28.320 251.211 -52.759 -18.157 283.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5757.200S 2017-05-29T12:04:18.000+02:00 -18.79194 -18.79047 -18.77788 -18.77521 -18.76559 -18.75998 -18.75867 -14.05158 -14.04184 -10.02833 -10.02699 -10.02657 -10.02541 -9.98132 -9.97436 -9.96806 -9.96135 -9.93250 -9.92292 -9.90509 -9.88057 -0.99695 -0.97704 -0.96485 -0.95841 -0.94836 -0.93890 -0.92834 -0.88150 -0.85140 -0.75932 -0.73255 -0.70116 -0.68029 -0.64687 -0.62986 -0.62774 -0.59430 -0.58185 -0.54492 -0.52458 -0.51255 -0.50279 -0.48959 -0.48644 -0.47950 -0.47030 -0.46402 -0.45301 -0.43684 -0.42165 -0.41840 -0.40803 -0.39406 -0.38858 -0.38577 -0.37782 -0.37598 -0.37233 -0.36574 -0.35712 -0.34879 -0.33900 -0.33156 -0.32590 -0.31399 -0.31094 -0.30075 -0.29498 -0.28840 -0.26707 -0.26189 -0.25144 -0.24936 -0.24328 -0.24048 -0.23715 -0.22896 -0.22786 -0.21433 -0.06848 -0.05993 -0.02281 0.00300 0.03360 0.04827 0.05381 0.06148 0.06951 0.07755 0.08704 0.09499 0.09714 0.10393 0.10733 0.10875 0.12080 0.12252 0.12498 0.13028 0.13961 0.14070 0.14729 0.15385 0.15977 0.16703 0.17265 0.17606 0.18466 0.18880 0.19342 0.20054 0.20210 0.21063 0.21453 0.21760 0.22778 0.23127 0.24355 0.25749 0.26620 0.27205 0.27390 0.29018 0.29597 0.30231 0.31252 0.31469 0.32800 0.33556 0.33853 0.35138 0.36158 0.37187 0.37386 0.37490 0.38514 0.39201 0.40203 0.41274 0.41894 0.42155 0.43707 0.44462 0.44773 0.45630 0.47369 0.48416 0.49606 0.50845 0.51246 0.52863 0.53139 0.53989 0.54611 0.55817 0.56227 0.58534 0.61459 0.62363 0.62882 0.64808 0.65841 0.68800 0.70190 0.71191 0.72324 0.74183 0.76291 0.76963 0.78029 0.78336 0.81214 0.82228 0.82453 0.83525 0.84188 0.84421 0.85567 0.85898 0.88719 0.89597 0.91960 0.92903 0.93180 0.94795 0.95945 0.96518 0.97817 0.98312 0.99589 0.99995 1.00751 1.02717 1.03642 1.05501 1.06648 1.07953 1.08999 1.10145 1.11430 1.12081 1.14757 1.16208 1.17121 1.19110 1.20848 1.23164 1.24752 1.26575 1.28110 1.29579 1.32532 1.34537 1.43574 1.44135 1.44638 1.57134 1.63449 1.68412 1.69683 1.73633 1.78186 1.80693 1.86205 22.35548 22.42748 22.47880 22.48914 22.52480 22.55855 22.59793 22.61779 22.64253 22.65058 22.67331 22.69871 31.48645 31.54540 41.45159 41.51724 41.53663 41.54337 41.55605 41.56178 41.58581 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 O O O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.264225 -0.433757 -0.550173 -0.439954 -0.279977 -0.256173 -0.488774 -0.357323 -0.359243 0.181567 -0.233451 0.341448 -0.061220 0.178814 0.080347 0.591779 -0.330990 -0.568371 -0.427854 -0.722266 -0.718193 0.236956 0.421639 0.350749 0.224733 0.226464 0.222114 0.248970 0.207845 0.270470 0.207383 0.231878 0.277111 0.377219 0.385883 0.386306 0.256922 0.221662 0.363685 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O O N N C C C C C C C C C C C C -0.264225 -0.056539 -0.164289 -0.053649 -0.279977 -0.256173 -0.125089 0.064317 -0.008494 0.181567 0.003506 0.341448 -0.061220 0.178814 0.080347 0.591779 0.120207 -0.097287 0.050461 -0.005893 -0.239609 0.00000 4.30590919e-01 -2.11482152e+00 -1.24958578e+00 2.02026548e+02 1.20309713e+01 1.48357541e+02 -1.44537197e+01 -1.45224536e+00 1.42824199e+02 -7.8699 -5.6225 -0.0010 -0.0005 -0.0004 5.7378 30.3622 57.2980 78.3736 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2432 57.2748 78.3604 87.6200 107.1630 116.4298 126.5183 154.4669 188.9896 211.4216 218.9238 244.0557 247.9051 261.8659 278.6655 280.3301 298.6655 316.4916 328.9474 339.9564 360.3850 368.4746 380.1825 393.8497 417.1535 438.4906 446.5126 464.5411 475.8855 493.2462 501.9279 523.8890 546.4255 585.2002 594.0102 600.3678 632.8684 653.6383 662.3680 693.0132 705.5395 719.5868 755.3376 766.6109 819.2309 829.1801 868.2772 894.2143 905.7940 921.0742 934.6780 957.7199 963.7793 971.8504 973.7808 989.8475 1016.7751 1033.2381 1049.8277 1057.5046 1080.8398 1101.6586 1111.1416 1123.1229 1130.6542 1173.3238 1183.0638 1194.4431 1240.2890 1250.9894 1271.5300 1287.8518 1301.9144 1323.2966 1324.3697 1334.7096 1346.2686 1357.4037 1364.9806 1372.2455 1386.7419 1389.8285 1397.9995 1415.3668 1446.9867 1463.8055 1465.3832 1466.0558 1477.5632 1487.9929 1617.7542 1641.2596 1659.0352 2987.3805 2989.2892 2993.9178 2996.0154 3000.6169 3046.8362 3074.8827 3076.7973 3078.9749 3091.1028 3106.5016 3140.6006 3220.8519 3360.6664 3470.2172 3480.5914 3515.5238 3614.3287 4.5468 5.1246 3.9550 4.5299 6.1580 7.2153 5.6898 4.3652 5.2375 5.5215 3.5515 1.2616 1.1219 5.0025 4.3960 4.0523 3.0160 5.3076 4.1407 4.9857 5.1065 3.9630 2.4676 4.5411 4.3671 4.1643 4.7223 3.0778 3.8437 2.4919 1.7773 1.8545 1.4633 1.7064 4.9938 1.7581 2.2905 3.1762 3.3071 3.2008 1.7398 4.4184 4.0811 2.7623 2.8808 5.0834 2.6055 2.3453 2.3080 2.4518 1.8356 3.5928 1.6772 2.4391 1.6568 2.0307 2.5192 4.6786 3.8611 4.1752 3.4326 1.8942 3.9975 1.6815 1.5084 1.7216 1.2752 1.9344 1.7117 1.6892 1.4810 1.4970 1.5224 1.5923 1.5319 1.3613 2.7620 1.5406 1.7203 1.4041 1.8699 1.5973 1.3618 1.1627 1.1022 1.0684 1.0852 1.0661 1.0985 1.3796 6.8829 5.8671 5.8823 1.0624 1.0740 1.0609 1.0614 1.0454 1.0993 1.0986 1.1038 1.0894 1.0976 1.0632 1.0989 1.1130 1.0645 1.0653 1.0646 1.0769 1.0672 0.0025 0.0099 0.0143 0.0205 0.0417 0.0576 0.0537 0.0614 0.1102 0.1454 0.1003 0.0443 0.0406 0.2021 0.2011 0.1876 0.1585 0.3132 0.2640 0.3395 0.3908 0.3170 0.2101 0.4150 0.4478 0.4717 0.5547 0.3913 0.5129 0.3572 0.2638 0.2999 0.2574 0.3443 1.0382 0.3734 0.5405 0.7995 0.8549 0.9057 0.5103 1.3480 1.3719 0.9565 1.1391 2.0592 1.1573 1.1049 1.1157 1.2255 0.9448 1.9416 0.9179 1.3573 0.9256 1.1723 1.5345 2.9428 2.5072 2.7510 2.3626 1.3545 2.9079 1.2497 1.1361 1.3965 1.0516 1.6260 1.5514 1.5575 1.4108 1.4629 1.5204 1.6428 1.5831 1.4289 2.9494 1.6724 1.8885 1.5577 2.1187 1.8179 1.5681 1.3723 1.3597 1.3489 1.3730 1.3501 1.4130 1.7997 10.6132 9.3116 9.5392 5.5860 5.6544 5.6027 5.6134 5.5455 6.0126 6.1198 6.1567 6.0849 6.1788 6.0454 6.3861 6.8028 7.0836 7.5583 7.5984 7.8413 8.2138 1.1033 0.6176 1.9333 2.4047 3.8506 0.7511 3.2055 3.4876 11.8341 4.8661 2.0536 3.8597 137.9555 6.4323 7.4084 2.6171 2.8324 28.8629 11.1631 22.2850 9.2937 12.4958 0.8037 1.9133 10.6615 6.1326 13.5885 7.6576 14.4948 5.3952 35.2672 27.0131 146.9587 88.1770 41.2443 123.2533 30.8224 71.4109 27.6427 7.3191 66.1062 33.3705 9.9926 42.3119 1.1037 31.0264 5.6754 3.9801 1.4224 40.3667 27.4066 79.4510 19.9763 61.8026 66.4552 101.3418 24.5827 154.0175 33.9933 75.3835 30.8127 7.1797 72.5919 80.7445 14.6497 29.3098 7.5610 31.4334 13.2494 63.8251 48.6064 65.2122 38.0360 17.6905 15.5464 12.8842 45.6239 44.3277 107.6931 19.7570 56.9209 6.8602 49.9643 11.0597 29.4353 17.1995 9.2682 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