Gaussian 09 GINC-KIMIK2033 CBGUSER 000169852 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.1663999999998 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,9,10,23,24,21,22,3,7,4,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,21.1,22.1/rA:34OOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;;;;;;;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1s5s9;s2s6s10;s3s7s11;s4s8s12;s13;s14;s15;s16;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1545.inp" -scrdir="/scratch/" chk=000169852.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000169852 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 16 16 16 16 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 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 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 2 21 22 23 33 24 34 21 22 23 24 11 13 21 12 14 22 15 23 16 24 17 25 18 26 19 27 20 28 19 29 20 30 31 32 1.4582 1.369 1.3594 1.3602 0.981 1.3602 0.981 1.2362 1.2211 1.2339 1.2339 1.3949 1.3949 1.457 1.3811 1.382 1.4844 1.3951 1.4571 1.3949 1.4572 1.3951 1.087 1.3951 1.0862 1.395 1.0869 1.3949 1.0869 1.395 1.0861 1.395 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 23 24 11 11 13 12 12 14 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 5 2 2 6 3 3 7 4 4 8 1 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 21 22 33 34 13 21 21 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 19 27 27 20 28 28 19 29 29 20 30 30 17 31 31 18 32 32 5 9 9 6 10 10 7 11 11 8 12 12 107.8055 106.738 111.8612 111.8515 120.003 121.2933 118.7038 121.9529 120.3333 117.7138 119.9943 121.3089 118.6967 119.0324 122.2639 118.7038 120.0026 120.6904 119.307 119.0104 121.3908 119.5988 120.0115 121.8237 118.1597 120.0168 121.8269 118.1513 120.0032 120.0003 119.9965 120.0052 120.0054 119.9894 119.9854 120.0354 119.9789 119.9823 120.0392 119.9781 124.4676 111.2263 124.3044 126.5691 110.1738 123.256 122.3138 112.3752 125.3109 122.3129 112.3742 125.3129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 2 2 1 1 33 33 34 34 13 13 21 21 11 11 21 21 11 11 13 13 14 14 22 22 12 12 22 22 12 12 14 14 9 9 23 23 9 9 15 15 10 10 24 24 10 10 16 16 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 14 14 30 30 1 1 1 2 2 3 3 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 2 21 21 22 22 23 23 24 24 11 11 11 11 13 13 13 13 21 21 21 21 12 12 12 12 14 14 14 14 22 22 22 22 15 15 15 15 23 23 23 23 16 16 16 16 24 24 24 24 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 5 9 6 10 7 11 8 12 15 23 15 23 17 25 17 25 1 5 1 5 16 24 16 24 18 26 18 26 2 6 2 6 19 27 19 27 3 7 3 7 20 28 20 28 4 8 4 8 19 29 19 29 20 30 20 30 17 31 17 31 18 32 18 32 15 31 15 31 16 32 16 32 -179.9995 -0.4604 -179.9989 -0.3755 -179.9965 -0.0019 -179.956 -0.0047 -179.9458 0.0048 179.9948 -179.9872 0.0028 -0.0198 179.9861 179.9724 -0.0217 -90.4633 89.9973 89.5446 -89.9948 0.0099 179.9853 -179.9839 -0.0086 -0.0131 179.9825 179.981 -0.0235 -90.3662 89.9978 89.6397 -89.9963 0.0194 -179.1475 -179.9708 0.8622 -150.0444 30.0032 29.9457 -150.0067 0.0157 -179.1536 -179.9606 0.8702 -150.0375 30.0236 29.938 -150.001 0.0106 179.96 -179.9953 -0.0458 -0.0094 179.9601 179.9949 -0.0356 -0.0287 -179.8123 179.1685 -0.6152 -0.0378 -179.8149 179.1616 -0.6155 0.0137 179.7975 -179.9358 -0.152 0.0347 179.8119 -179.9348 -0.1576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 71410 LenC2= 11065 LenP2D= 34848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.67D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00662 0.01063 0.01291 0.01534 0.01903 0.01921 0.01936 0.01971 0.02122 0.02149 0.02154 0.02154 0.02155 0.02156 0.02156 0.02157 0.02162 0.02177 0.02185 0.02193 0.02217 0.02219 0.02256 0.02284 0.02946 0.04054 0.04691 0.05838 0.05942 0.07015 0.15326 0.15511 0.15976 0.15995 0.15999 0.16000 0.16002 0.16006 0.16007 0.16122 0.17200 0.19453 0.22003 0.22013 0.22607 0.22789 0.23252 0.24344 0.24587 0.24749 0.24891 0.24992 0.25004 0.25028 0.25060 0.25117 0.26020 0.26375 0.28175 0.30062 0.33443 0.34769 0.35135 0.35176 0.35208 0.35267 0.35271 0.35274 0.35311 0.35499 0.37284 0.37778 0.38084 0.42273 0.42527 0.42920 0.43012 0.44638 0.46192 0.46451 0.46476 0.46530 0.46910 0.47358 0.49002 0.51063 0.51188 0.51398 0.51842 0.52447 0.53141 0.87937 0.88783 0.89729 0.91373 RFO step: Lambda=-9.38128987D-08. 1 2 3 0.00183891 0.00000207 0.00000000 0.00000067 0.00000008 0.00000008 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 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 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 2.89532 2.70902 2.70952 2.65006 1.87963 2.65026 1.87965 2.33807 2.33810 2.36766 2.36749 2.69100 2.67457 2.84644 2.69121 2.67465 2.84597 2.67680 2.81505 2.67672 2.81533 2.66966 2.06865 2.66965 2.06861 2.66635 2.06541 2.66645 2.06541 2.67105 2.06902 2.67095 2.06901 2.06894 2.06894 1.92434 1.92416 1.89820 1.89811 2.09476 2.15097 2.03399 2.09464 2.15057 2.03440 2.08365 2.09057 2.10764 2.08356 2.09117 2.10705 2.09494 2.07884 2.10933 2.09511 2.07868 2.10932 2.10223 2.07016 2.11073 2.10236 2.07013 2.11061 2.09655 2.08722 2.09942 2.09647 2.08723 2.09948 2.09390 2.09194 2.09729 2.09389 2.09189 2.09735 2.18284 1.84363 2.24998 2.18259 1.84373 2.25029 2.12753 1.96218 2.19333 2.12755 1.96181 2.19366 1.35371 0.05428 -2.97207 0.05566 -2.97210 0.00110 -3.12282 0.00107 -3.12213 0.02856 -3.05826 -3.02040 0.17597 -0.02104 3.13278 3.03396 -0.09541 -2.06292 1.19993 1.16833 -1.85201 0.02861 -3.05651 -3.01893 0.17914 -0.02079 3.13387 3.03285 -0.09568 -2.07467 1.18674 1.15797 -1.86381 -0.01527 3.13967 3.07100 -0.05725 -2.97267 0.18740 0.22447 -2.89865 -0.01553 3.13955 3.06906 -0.05904 -2.96541 0.19540 0.23343 -2.88894 0.00001 -3.14020 3.12916 -0.01105 -0.00034 -3.14019 3.12795 -0.01190 -0.00562 -3.13674 3.12232 -0.00881 -0.00546 -3.13662 3.12233 -0.00883 0.01335 -3.13874 -3.12963 0.00146 0.01350 -3.13856 -3.12985 0.00128 0.00012 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00002 0.00003 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00005 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00076 -0.00005 -0.00015 0.00005 0.00002 0.00005 0.00002 -0.00002 0.00003 0.00001 0.00003 -0.00007 0.00001 0.00007 -0.00010 0.00000 0.00010 0.00001 -0.00006 0.00000 -0.00010 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00032 -0.00031 -0.00005 -0.00006 0.00005 0.00011 -0.00016 0.00005 0.00017 -0.00022 0.00000 0.00000 0.00001 0.00002 -0.00011 0.00010 -0.00004 0.00000 0.00004 -0.00005 0.00002 0.00004 -0.00002 0.00004 -0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 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0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00008 0.00011 0.00002 0.00004 0.00002 0.00002 -0.00005 0.00006 0.00005 -0.00011 -0.00002 0.00007 -0.00005 -0.00002 -0.00002 0.00005 -0.00001 -0.00004 0.00005 -0.00005 0.00001 0.00005 0.00001 0.00004 -0.00006 -0.00001 0.00005 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00009 0.00006 -0.00014 0.00015 0.00008 -0.00024 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00031 0.00001 -0.00008 -0.00020 -0.00005 -0.00005 -0.00002 -0.00010 -0.00001 0.00016 0.00023 0.00037 0.00044 -0.00007 -0.00004 -0.00026 -0.00024 -0.00116 -0.00127 -0.00095 -0.00106 0.00005 -0.00012 0.00002 -0.00015 -0.00004 -0.00018 -0.00001 -0.00014 0.00032 0.00044 0.00028 0.00040 -0.00015 -0.00001 -0.00022 -0.00008 0.00058 0.00061 0.00065 0.00068 -0.00002 0.00002 0.00015 0.00019 -0.00064 -0.00055 -0.00081 -0.00072 -0.00003 -0.00006 -0.00006 -0.00008 0.00001 -0.00007 0.00015 0.00007 0.00005 0.00009 -0.00009 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-0.00103 -0.00071 -0.00073 -0.00014 -0.00060 -0.00014 -0.00059 0.00005 -0.00013 0.00007 -0.00011 0.00168 0.00208 0.00166 0.00207 0.00002 0.00000 0.00004 0.00003 0.00088 0.00097 0.00086 0.00095 0.00012 0.00003 0.00058 0.00048 -0.00104 -0.00111 -0.00150 -0.00157 0.00000 -0.00001 -0.00006 -0.00007 0.00006 -0.00006 0.00025 0.00013 0.00004 -0.00001 0.00006 0.00000 -0.00001 -0.00008 0.00009 0.00002 -0.00005 0.00000 -0.00004 0.00001 -0.00008 -0.00002 0.00004 0.00010 2.89633 2.70886 2.70916 2.65009 1.87963 2.65024 1.87964 2.33812 2.33816 2.36763 2.36751 2.69094 2.67462 2.84641 2.69107 2.67466 2.84607 2.67680 2.81501 2.67673 2.81521 2.66965 2.06865 2.66965 2.06861 2.66635 2.06541 2.66644 2.06541 2.67106 2.06901 2.67098 2.06901 2.06894 2.06894 1.92410 1.92396 1.89817 1.89809 2.09482 2.15110 2.03377 2.09475 2.15078 2.03407 2.08362 2.09063 2.10761 2.08357 2.09105 2.10719 2.09490 2.07881 2.10941 2.09501 2.07870 2.10941 2.10222 2.07024 2.11065 2.10231 2.07023 2.11057 2.09654 2.08723 2.09941 2.09649 2.08724 2.09946 2.09392 2.09192 2.09729 2.09391 2.09189 2.09734 2.18294 1.84360 2.24990 2.18278 1.84375 2.25003 2.12753 1.96213 2.19337 2.12756 1.96186 2.19361 1.35372 0.05501 -2.97135 0.05606 -2.97128 0.00109 -3.12275 0.00107 -3.12220 0.02849 -3.05835 -3.02014 0.17620 -0.02098 3.13289 3.03374 -0.09557 -2.06392 1.19890 1.16762 -1.85274 0.02847 -3.05710 -3.01906 0.17855 -0.02074 3.13374 3.03292 -0.09579 -2.07300 1.18882 1.15962 -1.86174 -0.01525 3.13967 3.07104 -0.05722 -2.97179 0.18837 0.22533 -2.89771 -0.01540 3.13958 3.06964 -0.05856 -2.96645 0.19429 0.23193 -2.89051 0.00001 -3.14021 3.12910 -0.01112 -0.00028 -3.14024 3.12820 -0.01177 -0.00557 -3.13675 3.12237 -0.00880 -0.00547 -3.13669 3.12241 -0.00881 0.01330 -3.13874 -3.12967 0.00147 0.01342 -3.13858 -3.12981 0.00138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000016 0.007273 0.001839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.065185e-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 1 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 2 21 22 23 33 24 34 21 22 23 24 11 13 21 12 14 22 15 23 16 24 17 25 18 26 19 27 20 28 19 29 20 30 31 32 1.5321 1.4336 1.4338 1.4024 0.9947 1.4025 0.9947 1.2373 1.2373 1.2529 1.2528 1.424 1.4153 1.5063 1.4241 1.4154 1.506 1.4165 1.4897 1.4165 1.4898 1.4127 1.0947 1.4127 1.0947 1.411 1.093 1.411 1.093 1.4135 1.0949 1.4134 1.0949 1.0948 1.0948 -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 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 2 1 23 24 11 11 13 12 12 14 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 5 2 2 6 3 3 7 4 4 8 1 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 21 22 33 34 13 21 21 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 19 27 27 20 28 28 19 29 29 20 30 30 17 31 31 18 32 32 5 9 9 6 10 10 7 11 11 8 12 12 110.2564 110.2462 108.7589 108.7535 120.0208 123.2414 116.5388 120.0139 123.2185 116.5623 119.3843 119.781 120.7591 119.3794 119.8154 120.7249 120.0314 119.109 120.8559 120.041 119.0993 120.8553 120.4487 118.6112 120.9356 120.4561 118.61 120.9293 120.1232 119.5888 120.2879 120.1187 119.5897 120.2915 119.9719 119.8592 120.1661 119.9712 119.8566 120.1696 125.0674 105.6323 128.9142 125.0531 105.6382 128.9319 121.8983 112.4246 125.6684 121.8995 112.4037 125.6874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 2 2 1 1 33 33 34 34 13 13 21 21 11 11 21 21 11 11 13 13 14 14 22 22 12 12 22 22 12 12 14 14 9 9 23 23 9 9 15 15 10 10 24 24 10 10 16 16 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 14 14 30 1 1 1 2 2 3 3 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 2 21 21 22 22 23 23 24 24 11 11 11 11 13 13 13 13 21 21 21 21 12 12 12 12 14 14 14 14 22 22 22 22 15 15 15 15 23 23 23 23 16 16 16 16 24 24 24 24 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 22 5 9 6 10 7 11 8 12 15 23 15 23 17 25 17 25 1 5 1 5 16 24 16 24 18 26 18 26 2 6 2 6 19 27 19 27 3 7 3 7 20 28 20 28 4 8 4 8 19 29 19 29 20 30 20 30 17 31 17 31 18 32 18 32 15 31 15 31 16 32 16 77.5617 3.1099 -170.2871 3.189 -170.289 0.0632 -178.9241 0.0614 -178.885 1.6362 -175.2256 -173.0559 10.0823 -1.2053 179.495 173.8333 -5.4664 -118.1964 68.751 66.9402 -106.1123 1.6393 -175.1249 -172.9717 10.2641 -1.1913 179.5577 173.7692 -5.4818 -118.8699 67.9952 66.3466 -106.7883 -0.8749 179.8898 175.9554 -3.2799 -170.3212 10.7371 12.861 -166.0807 -0.8897 179.8832 175.8444 -3.3828 -169.9055 11.1958 13.3746 -165.5241 0.0006 -179.9203 179.2879 -0.633 -0.0193 -179.9195 179.2184 -0.6818 -0.3218 -179.722 178.8955 -0.5047 -0.3129 -179.7149 178.8961 -0.5059 0.765 -179.8366 -179.3146 0.0837 0.7735 -179.8263 -179.327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.1663999999998 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,9,10,23,24,21,22,3,7,4,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,21.1,22.1/rA:34OOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;;;;;;;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1s5s9;s2s6s10;s3s7s11;s4s8s12;s13;s14;s15;s16;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458193 0.000000 4.802361 5.728683 0.000000 5.707943 4.785749 7.864163 0.000000 2.306118 2.541528 4.545413 6.688389 0.000000 2.541156 2.305920 6.705725 4.528029 4.628795 0.000000 2.975885 3.671096 2.273083 5.758051 3.306329 4.596611 0.000000 3.652599 2.966046 5.758570 2.273082 4.582184 3.297457 3.567345 0.000000 2.332706 3.609765 3.590034 7.680009 2.383598 4.736852 2.955933 5.448865 0.000000 3.610063 2.333068 7.703444 3.584268 4.737661 2.383812 5.472159 2.965751 5.900962 0.000000 3.200194 4.465167 2.341428 7.851497 3.278402 5.395621 2.392474 5.603464 1.394859 6.677071 0.000000 4.439958 3.177194 7.852797 2.341473 5.375946 3.254923 5.604605 2.392546 6.651770 1.381055 7.223408 0.000000 3.158903 4.418085 4.713640 8.802687 3.242329 5.347583 4.328687 6.633044 1.394869 6.625852 2.416011 7.561581 0.000000 4.393808 3.137527 8.804817 4.713686 5.329684 3.218858 6.635310 4.328722 6.601884 1.381982 7.562691 2.416056 7.108653 0.000000 4.424938 5.773808 2.721579 9.100526 4.543904 6.476856 3.565409 6.886115 2.416094 7.964287 1.395086 8.546662 2.789779 8.817938 0.000000 5.747730 4.399780 9.101700 2.721626 6.454839 4.518528 6.887010 3.565350 7.938304 2.392248 8.546621 1.394896 8.816964 2.789775 9.889414 0.000000 4.395311 5.737578 4.913571 9.932937 4.517925 6.437097 5.072131 7.747174 2.416198 7.921520 2.789955 8.834437 1.395080 8.431882 2.416009 10.124059 0.000000 5.712346 4.371409 9.934894 4.913579 6.416549 4.492775 7.749112 5.072074 7.896744 2.392936 8.835412 2.789855 8.431955 1.395082 10.124957 2.415951 9.774971 0.000000 4.911327 6.311138 4.091168 10.066386 5.047760 6.936520 4.766004 7.856938 2.790130 8.515704 2.416410 9.272757 2.416309 9.203869 1.394982 10.608039 1.394989 10.548072 0.000000 6.284845 4.885575 10.067999 4.091119 6.914216 5.021359 7.858356 4.765936 8.489929 2.762932 9.273301 2.416242 9.203568 2.416385 10.608570 1.394904 10.547760 1.395045 11.188237 0.000000 1.369024 2.285046 4.158569 6.578710 1.236245 3.900740 2.793864 4.395828 1.457024 4.617537 2.485925 5.358509 2.453729 5.311551 3.759788 6.589423 3.738639 6.551487 4.246909 7.108444 0.000000 2.261888 1.359420 6.580431 4.158709 3.888983 1.221136 4.397953 2.793991 4.594227 1.484376 5.358887 2.486223 5.310264 2.453825 6.589664 3.759904 6.550336 3.738732 7.107863 4.247057 3.454383 0.000000 3.447417 4.430287 1.360215 6.988288 3.477811 5.397859 1.233861 4.784195 2.486184 6.456081 1.457102 6.727279 3.759849 7.522999 2.453892 8.020942 4.246807 8.699272 3.738790 8.919153 2.908850 5.273107 0.000000 4.408312 3.430476 6.988872 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13272 0.85872 0.99536 0.90846 0.83322 1.31795 1.16764 0.13825 0.45079 0.28718 1.13273 0.85870 0.99660 0.90627 0.83209 1.31884 1.16888 0.13546 0.44811 0.28185 1.13227 0.85946 0.94953 0.87263 1.20940 1.02274 1.24807 0.41473 0.21905 0.48697 1.13227 0.85946 0.94954 0.87272 1.20950 1.02249 1.24820 0.41454 0.21869 0.48707 1.13256 0.85910 0.98250 0.85359 1.30622 0.99871 1.06608 0.41450 0.35779 0.21145 1.13253 0.85912 0.98174 0.84551 1.31026 1.00080 1.07165 0.41277 0.35485 0.20309 1.13252 0.85914 0.97507 0.86799 1.06735 1.28559 1.03136 0.19883 0.42921 0.36408 1.13251 0.85914 0.97495 0.86818 1.06731 1.28596 1.03125 0.19877 0.42949 0.36423 1.17423 0.81378 0.76085 0.37763 0.89437 0.94316 0.81807 -0.07515 -0.11699 0.16408 1.17424 0.81376 0.76107 0.37848 0.89023 0.94826 0.81618 -0.06505 -0.11932 0.16177 1.17425 0.81382 0.75809 0.42068 0.92491 0.90526 0.82372 -0.08178 -0.04308 0.17891 1.17423 0.81382 0.75802 0.41195 0.92649 0.90975 0.82684 -0.08041 -0.04359 0.17811 1.17435 0.81400 0.75637 0.53205 0.91579 0.94016 0.77756 0.08874 0.14561 0.21241 1.17433 0.81400 0.75583 0.52813 0.91748 0.94405 0.78103 0.08891 0.14518 0.21160 1.17436 0.81397 0.75727 0.53720 0.90245 0.95988 0.76506 0.08054 0.12854 0.19972 1.17436 0.81396 0.75746 0.53609 0.90280 0.95981 0.76404 0.07860 0.13097 0.19972 1.17439 0.81411 0.76020 0.50486 0.90757 0.94928 0.76305 0.02942 0.11171 0.20363 1.17440 0.81410 0.76034 0.50537 0.90807 0.94916 0.76169 0.02859 0.11401 0.20358 1.17438 0.81411 0.75815 0.51457 0.93029 0.92196 0.77229 0.16462 -0.05202 0.22373 1.17438 0.81411 0.75781 0.51247 0.93025 0.92137 0.77423 0.16507 -0.04986 0.22473 1.17447 0.81374 0.80612 0.25308 0.90030 0.75269 0.85170 0.07985 0.18070 0.06137 1.17445 0.81375 0.80566 0.24986 0.90005 0.75426 0.85586 0.08561 0.17551 0.06270 1.17450 0.81377 0.80666 0.20082 0.85670 0.88658 0.75277 0.09720 0.14391 0.16813 1.17450 0.81377 0.80664 0.19911 0.85658 0.88654 0.75255 0.09698 0.14471 0.16804 0.51719 0.22411 0.51730 0.22172 0.51472 0.21068 0.51502 0.21099 0.51866 0.23542 0.51893 0.23546 0.51888 0.23571 0.51891 0.23613 0.47567 0.13372 0.47572 0.13378 -0.1437 0.3401 0.0520 0.3729 -87.9203 -105.1856 -148.9591 -0.1081 -11.8613 0.0643 26.1014 8.8360 -34.9374 -0.1081 -11.8613 0.0643 -4.4624 -51.5111 0.2648 -0.4404 27.3852 0.6399 0.0037 -20.5232 0.1620 -16.7823 -8640.7617 -1427.6244 -597.8867 -3.1545 -453.5622 -0.4385 0.3775 16.0657 0.1655 -1611.7419 -1851.7855 -410.0531 0.9498 38.6839 0.1076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1663999999998 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,9,10,23,24,21,22,3,7,4,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,21.1,22.1/rA:34OOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;;;;;;;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1s5s9;s2s6s10;s3s7s11;s4s8s12;s13;s14;s15;s16;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.532135 0.000000 5.269078 6.411531 0.000000 6.419070 5.279211 11.621475 0.000000 2.371485 2.709159 4.682703 7.419028 0.000000 2.708955 2.371586 7.421660 4.671271 3.244593 0.000000 3.485392 4.340199 2.322336 9.617436 3.032481 5.784243 0.000000 4.350759 3.496439 9.618326 2.322365 5.789806 3.030492 7.727624 0.000000 2.342570 3.727837 3.718870 8.398929 2.478095 3.977237 2.943117 6.332112 0.000000 3.727757 2.342670 8.399399 3.718685 3.977139 2.478062 6.325163 2.944988 5.609545 0.000000 3.467548 4.841548 2.404052 9.749171 3.301914 5.374550 2.442427 7.666143 1.424017 6.826162 0.000000 4.844775 3.472435 9.749940 2.403970 5.373875 3.297389 7.661784 2.442692 6.826389 1.424128 8.097164 0.000000 2.918048 4.258807 4.861151 8.206409 3.421789 3.797259 4.346866 6.110862 1.415322 5.901060 2.459201 6.952043 0.000000 4.255284 2.912793 8.208610 4.860922 3.797919 3.426138 6.102010 4.348139 5.900895 1.415362 6.952352 2.459247 6.439644 0.000000 4.644989 6.097578 2.764544 10.776218 4.593868 6.351591 3.687001 8.635057 2.452297 8.055789 1.416501 9.276389 2.827381 8.264156 0.000000 6.099969 4.648543 10.778161 2.764686 6.350484 4.590499 8.630772 3.686002 8.055628 2.452297 9.276536 1.416461 8.263000 2.827241 10.504718 0.000000 4.250041 5.645751 5.041293 9.408389 4.682022 5.094409 5.142701 7.293795 2.449546 7.291259 2.834945 8.299098 1.412723 7.839317 2.445680 9.624445 0.000000 5.643015 4.246433 9.411802 5.041258 5.094458 4.685248 7.285977 5.142953 7.290889 2.449694 8.299642 2.835093 7.838547 1.412716 9.625702 2.445672 9.232472 0.000000 4.961436 6.435540 4.174549 10.627023 5.158119 6.238065 4.879563 8.476078 2.830416 8.258401 2.454181 9.367164 2.449062 8.652050 1.410971 10.661494 1.413457 10.041263 0.000000 6.435432 4.961553 10.630182 4.174641 6.237291 5.158081 8.470346 4.878894 8.258029 2.830512 9.367587 2.454282 8.650766 2.448955 10.662163 1.411023 10.040327 1.413406 10.964481 0.000000 1.433551 2.433800 4.365984 7.349485 1.237252 3.080395 2.782314 5.437500 1.506271 4.251993 2.578424 5.550102 2.485363 4.430887 3.856033 6.702343 3.795139 5.813403 4.330395 6.815140 0.000000 2.433865 1.433817 7.348490 4.364843 3.080072 1.237268 5.429951 2.786509 4.252057 1.506024 5.549353 2.578023 4.431913 2.485500 6.702141 3.855558 5.814498 3.795171 6.815670 4.330156 3.035264 0.000000 3.875873 5.017568 1.402352 10.219583 3.421470 6.067115 1.252911 8.223104 2.520743 7.033101 1.489659 8.368435 3.818331 6.922408 2.526637 9.426630 4.322632 8.174466 3.820515 9.344294 2.998184 5.958652 0.000000 5.024749 3.885085 10.219867 1.402455 6.067727 3.414286 8.221321 1.252822 7.035091 2.521409 8.369396 1.489809 6.924170 3.818771 9.427091 2.526307 8.175415 4.322834 9.344713 3.820397 5.961616 2.998804 8.817882 0.000000 2.773200 3.868424 5.834841 7.257047 3.501648 2.935062 5.014184 5.212554 2.169996 5.229431 3.445378 6.155984 1.094684 5.934045 3.921990 7.491453 2.186422 7.311209 3.446259 7.993272 2.652099 3.749710 4.687814 6.025529 0.000000 3.861701 2.763487 7.259452 5.834478 2.936833 3.508755 5.201155 5.016018 5.229088 2.169908 6.156288 3.445367 5.934356 1.094661 7.493066 3.921821 7.312663 2.186391 7.995284 3.446135 3.747752 2.652335 6.023078 4.688343 5.589556 0.000000 5.548827 6.976330 2.379894 11.794006 5.378572 7.387757 3.960840 9.648441 3.435638 8.980281 2.164208 10.234361 3.920194 9.098039 1.092968 11.432030 3.442434 10.430529 2.184257 11.522182 4.735624 7.671536 2.721432 10.431376 5.014745 8.267762 0.000000 6.980183 5.554134 11.795964 2.380344 7.386415 5.373539 9.645426 3.959056 8.980243 3.435660 10.234576 2.164161 9.096705 3.920056 11.431816 1.092969 10.428814 3.442379 11.521063 2.184237 7.672130 4.735121 10.431363 2.720807 8.265948 5.014581 12.380805 0.000000 4.964725 6.274837 6.108524 9.496709 5.520007 5.392741 6.216448 7.433175 3.438845 7.742035 3.929791 8.624124 2.173026 8.412890 3.439564 9.969311 1.094879 9.788011 2.181200 10.492023 4.656081 6.262659 5.417106 8.354844 2.514838 7.984964 4.352108 10.701084 0.000000 6.270455 4.959128 9.501098 6.108490 5.393089 5.524784 7.424325 6.216657 7.741462 3.438962 8.624843 3.929935 8.411962 2.173025 9.971025 3.439586 9.788149 1.094874 10.493376 2.181188 6.260995 4.656172 8.353945 5.417292 7.983172 2.514826 10.703463 4.352079 10.408736 0.000000 6.026668 7.507829 4.806408 11.561019 6.230012 7.221741 5.827462 9.404699 3.925249 9.312145 3.444032 10.390906 3.441690 9.728432 2.174330 11.698040 2.179862 11.115840 1.094836 12.026873 5.424512 7.857171 4.698214 10.309129 4.353721 9.075637 2.517968 12.537910 2.515819 11.567660 0.000000 7.507717 6.026792 11.564946 4.806491 7.220856 6.229956 9.399375 5.826267 9.311689 3.925347 10.391504 3.444083 9.726796 3.441629 11.698849 2.174349 11.114559 2.179854 12.026768 1.094839 7.856556 5.424266 10.309154 4.697884 9.073081 4.353661 12.539337 2.517873 11.565786 2.515883 13.090224 0.000000 5.716210 6.709317 0.994660 11.978815 5.053554 7.946454 2.387390 10.041037 4.464285 8.661928 3.259270 10.021596 5.703150 8.350172 3.750367 10.968942 5.988391 9.471592 5.161279 10.725790 4.867469 7.736043 1.962926 10.579073 6.623723 7.373792 3.331103 12.000020 7.065536 9.473710 5.789191 11.612624 0.000000 6.718859 5.727869 11.978930 0.994669 7.945167 5.042388 10.041741 2.387375 8.663045 4.464498 10.021934 3.259238 8.349944 5.703208 10.968014 3.750081 9.469913 5.988328 10.723916 5.161038 7.738661 4.867218 10.579705 1.962959 7.373797 6.623801 11.998816 3.330666 9.471224 7.065452 11.609862 5.788741 12.381088 0.000000 0.5322915 0.1105839 0.0968253 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= 245 245 245 245 246 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 71410 LenC2= 10816 LenP2D= 34044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.64D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 245 245 245 245 245 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1215.40456116141 -1214.44292232983 0.961638831583 -1215.40416483378 -0.961242503950 -1215.75212797949 -0.347963145718 -1215.87351433187 -0.121386352372 -1215.93783785706 -0.064323525197 -1215.94632425572 -0.008486398660 -1215.94714683587 -0.000822580150 -1215.94741354915 -0.000266713276 -1215.94744801620 -0.000034467054 -1215.94762028231 -0.000172266109 -1215.94762026745 0.000000014867 -1215.94762067638 -0.000000408937 -1215.94762085030 -0.000000173922 -1215.94762090965 -0.000000059346 -1215.94762091734 -0.000000007690 -1215.94762091756 -0.000000000220 -1215.94762091763 -0.000000000074 -1215.94762091759 0.000000000040 -1215.94762092 19 1.212321471728e+03 -6.790786999665e+03 2.391874387483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.65248262e-02 1.33815765e-01 2.04667318e-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 8 8 8 8 8 8 8 8 6 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 -0.022244235 0.004429739 0.029552516 0.013870147 0.004477525 -0.031437509 -0.028556638 -0.012183016 -0.005287068 0.028528198 -0.012012343 0.005240592 0.002659726 0.002519105 -0.015210999 -0.011433831 0.002738305 0.034246617 0.030781351 -0.005714192 -0.000227673 -0.030795061 -0.005806703 0.000247493 -0.002824347 0.006441734 0.015094348 -0.028258827 0.006507806 -0.004889252 -0.012036670 -0.005544694 0.000853639 0.020360761 -0.012600590 -0.003511499 0.001356965 0.011248113 -0.000288693 0.006480932 0.017010073 -0.002486723 -0.015355480 -0.000883519 0.004018357 0.017187076 -0.002600621 -0.004557454 -0.005314992 0.009846943 0.000295560 0.006692991 0.011934293 -0.000636010 -0.009368008 -0.000004372 0.004511131 0.009239260 -0.000039328 -0.004494539 0.004500611 -0.006629136 -0.031931117 0.024662883 -0.007102287 0.011079909 0.005811659 0.002267763 0.001562124 -0.006229582 0.003068419 -0.001488894 0.004212404 0.003449494 -0.001183410 -0.004404963 0.003490522 0.001186143 0.001842022 -0.006236858 -0.002302853 -0.001593348 -0.006167945 0.002197850 -0.002294258 0.005623457 0.000801442 0.002572965 0.005562595 -0.000897729 -0.005545354 -0.000098351 0.002411711 0.005526762 -0.000096303 -0.002424055 0.006918217 -0.008471912 -0.000762086 -0.006949336 -0.008423715 0.000718132 0.034246617 0.011740469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1215.98792924571 -1215.98796990229 -0.000040656583 -1215.98796921356 0.000000688733 -1215.98797008553 -0.000000871972 -1215.98797012535 -0.000000039818 -1215.98797014464 -0.000000019290 -1215.98797014525 -0.000000000610 -1215.98797014532 -0.000000000076 -1215.98797014533 -0.000000000009 -1215.98797015 9 1.210553124084e+03 -6.686270180302e+03 2.340595129822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -18.859050 -18.859028 -18.821672 -18.821578 -18.783449 -18.783443 -18.777412 -18.777338 -10.050853 -10.050790 -10.049124 -10.049089 -9.957413 -9.957406 -9.954644 -9.954638 -9.936592 -9.936565 -9.936281 -9.936281 -9.935482 -9.935479 -9.935363 -9.935345 -1.063086 -1.027948 -1.027804 -0.996790 -0.969996 -0.947537 -0.947455 -0.888115 -0.814479 -0.811569 -0.727708 -0.724663 -0.720938 -0.714206 -0.638151 -0.626865 -0.604536 -0.587178 -0.577092 -0.566028 -0.539485 -0.513138 -0.499164 -0.482606 -0.473157 -0.456867 -0.444671 -0.438251 -0.434681 -0.433000 -0.427438 -0.422419 -0.421511 -0.413746 -0.411407 -0.405356 -0.405152 -0.394678 -0.389728 -0.366684 -0.360951 -0.358203 -0.352292 -0.350238 -0.347075 -0.340227 -0.339133 -0.333258 -0.330864 -0.289654 -0.288044 -0.287058 -0.274344 -0.261342 -0.260058 -0.257330 -0.256868 -0.246650 -0.246648 -0.243981 -0.240970 -0.125088 -0.107269 -0.093507 -0.072731 -0.071317 -0.051325 -0.049120 -0.014734 -0.014474 0.030185 0.030581 0.074152 0.080647 0.081002 0.089011 0.102708 0.116974 0.119361 0.121674 0.124845 0.129657 0.139465 0.142436 0.148877 0.148930 0.172716 0.176019 0.189658 0.194623 0.202346 0.212824 0.214544 0.232336 0.233573 0.242692 0.248251 0.254462 0.258961 0.260208 0.265198 0.266619 0.276646 0.280610 0.281064 0.289437 0.298430 0.318611 0.324160 0.326434 0.341818 0.344379 0.345974 0.348473 0.349364 0.356602 0.361145 0.364449 0.365523 0.371846 0.377615 0.380430 0.384163 0.387576 0.399529 0.406227 0.410334 0.412216 0.413509 0.419788 0.435456 0.439662 0.443835 0.445927 0.450846 0.463715 0.468970 0.501022 0.508608 0.516784 0.517948 0.525705 0.529119 0.576496 0.576990 0.584099 0.588336 0.592998 0.602418 0.604584 0.605847 0.617036 0.632249 0.638644 0.642593 0.658598 0.663024 0.670384 0.695246 0.697273 0.699441 0.721759 0.736216 0.738075 0.738192 0.749365 0.781170 0.793805 0.804462 0.807939 0.821368 0.824623 0.839434 0.865526 0.868618 0.898690 0.903584 0.905805 0.909421 0.918839 0.927477 0.938423 0.987511 0.989566 1.013569 1.015063 1.029604 1.030110 1.051051 1.058206 1.086531 1.104891 1.124251 1.134159 1.152540 1.158111 1.179810 1.203353 1.234755 1.249269 1.301635 1.304185 1.449848 1.459174 1.579957 1.604604 1.613139 1.670694 1.693464 1.709364 1.729710 1.745259 22.227921 22.255352 22.463855 22.466666 22.505881 22.508497 22.550745 22.553472 22.557909 22.574618 22.646467 22.650989 22.675505 22.676632 22.755098 22.760854 41.442524 41.447008 41.452892 41.458954 41.518660 41.519454 41.538633 41.541785 29.115935 29.115944 29.116151 29.116154 29.116478 29.116480 29.116791 29.116793 15.956066 15.956075 15.954980 15.954984 15.952849 15.952986 15.953357 15.953360 15.955632 15.955644 15.954116 15.954153 15.954246 15.954309 15.955715 15.955721 2.502381 2.506098 2.507721 2.663793 2.844350 2.850626 2.850922 2.850921 1.536274 1.575596 1.659579 1.664108 1.651846 1.703623 1.785420 1.772099 1.812492 1.603766 1.560343 1.696877 1.870009 1.579367 1.381047 1.791732 1.731225 2.002616 1.474641 1.583385 2.337851 1.617573 1.460928 2.229052 1.972838 1.558032 1.478997 1.633041 1.526592 2.043665 1.911564 1.931211 1.690918 1.874250 2.244512 1.331006 1.453961 1.889033 1.614543 1.514189 1.781332 2.405261 2.349604 2.253776 2.563285 1.789299 1.666299 1.320352 1.357546 2.285848 2.329243 2.300332 2.342849 2.540192 1.857607 2.483158 1.739966 2.187725 2.016580 2.197973 1.961062 1.957616 1.605074 1.602298 2.006848 1.914541 2.095371 1.704118 1.552566 1.444726 1.193804 1.734141 1.665580 2.279613 2.152030 2.260416 1.729558 1.745426 1.499075 1.365341 1.533728 1.466076 2.030708 2.269455 1.365758 1.342878 1.301358 1.264308 1.579940 1.352661 1.363996 1.614765 1.736637 1.908936 1.803080 1.354173 1.447251 1.482679 1.814969 2.276811 1.757315 1.937789 1.692640 1.557835 1.595954 1.926358 1.769936 1.505967 1.508935 1.524386 1.778667 1.699171 1.950475 1.989494 2.175428 2.056217 1.814666 1.782459 2.084007 1.902264 2.203654 2.083010 1.969851 2.102261 2.231652 1.750888 2.022865 2.528868 2.073815 3.024337 3.094786 1.806421 2.511393 1.755005 2.475062 2.411251 2.215429 2.282619 2.333381 2.242285 2.636326 3.322761 2.980961 2.273248 2.600477 2.554389 2.581504 2.416382 2.407796 2.418394 2.382231 2.397719 2.408927 2.540171 2.711057 2.415199 2.627976 2.633189 2.518220 2.588261 2.866000 2.570010 3.051382 2.862289 2.671964 2.828074 2.726121 2.811346 2.844325 2.715918 2.883167 2.773111 2.916417 2.871127 2.946904 3.012085 2.894928 2.879606 2.923794 2.892483 2.939319 2.838024 2.895517 3.005357 2.890583 2.858784 2.774095 3.038843 3.033640 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0.12658 1.17463 0.81373 0.80726 0.30357 0.88450 0.76902 0.78457 0.08048 0.09322 0.12531 1.17462 0.81379 0.80496 0.24525 0.79771 0.76363 0.88461 0.08479 0.16776 0.14456 1.17462 0.81379 0.80493 0.24551 0.79741 0.76432 0.88415 0.08540 0.16744 0.14441 0.50881 0.20275 0.50880 0.20273 0.51055 0.20727 0.51055 0.20734 0.51378 0.24160 0.51377 0.24159 0.51423 0.24415 0.51423 0.24415 0.47092 0.13871 0.47094 0.13876 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 O O O O O O O O C 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 -0.140354 -0.140867 -0.436431 -0.436377 -0.184987 -0.185101 -0.228775 -0.228548 0.231144 0.230124 0.098903 0.099930 -0.330106 -0.329759 -0.315205 -0.315424 -0.210038 -0.210151 -0.212745 -0.212717 0.163070 0.163717 0.118309 0.118011 0.288443 0.288475 0.282183 0.282107 0.244622 0.244633 0.241621 0.241624 0.390371 0.390298 0.00000 -1.21997713e-03 3.39841487e-01 -3.98099083e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0031 0.8638 -0.0010 0.8638 -80.8779 -142.5518 -119.2079 -0.0407 -1.8410 0.0585 33.3346 -28.3393 -4.9954 -0.0407 -1.8410 0.0585 0.4399 -8.7492 0.0535 0.0666 -7.1239 -0.1592 0.0371 -5.3545 -0.0194 -52.2981 -9313.4414 -493.4321 -1769.7287 5.0247 -514.4735 7.7910 1.4565 -214.6720 1.0914 -1962.7083 -1571.8712 -435.1537 0.1776 -158.2234 1.9188 0 -1215.9879701 7.423E-9 2.899E-5 24.7834907,-21.069557,-3.7139337,-0.0302809,-1.3687286,0.0435155 C01 [X(C16H10O8)] -0.00122 0.3398415 -0.0003981 @ -0.000109289 0.000013005 0.000029150 0.000132827 0.000039444 0.000000507 0.000008299 -0.000004833 0.000002391 -0.000021964 -0.000012899 -0.000007346 0.000011776 0.000031615 -0.000033052 0.000004190 0.000038283 0.000019437 -0.000021493 -0.000007631 0.000012758 -0.000007764 0.000006745 0.000000129 0.000003802 -0.000015417 -0.000066417 0.000065373 -0.000010274 0.000080140 0.000010146 0.000008761 0.000011818 -0.000026913 -0.000014436 -0.000016419 0.000004621 0.000008961 0.000035498 -0.000028810 0.000028750 -0.000024947 0.000004878 -0.000007220 -0.000013047 -0.000000897 0.000004410 0.000007857 0.000010610 0.000001675 -0.000004124 -0.000008671 0.000001195 0.000006376 -0.000010352 -0.000001753 -0.000005209 0.000012490 -0.000003402 0.000011012 -0.000040104 -0.000046454 0.000060059 -0.000032652 -0.000095554 -0.000077565 0.000018357 0.000015818 -0.000028106 0.000019178 0.000022050 0.000003491 0.000003323 -0.000002583 -0.000007761 -0.000002593 -0.000006216 0.000004158 -0.000005104 0.000001759 0.000005427 0.000006014 -0.000000253 -0.000004693 -0.000002504 -0.000002693 -0.000003085 0.000003434 -0.000003137 0.000001906 0.000000374 0.000002193 -0.000003816 -0.000001445 0.000003547 0.000003394 0.000000457 0.000002675 0.000005086 0.000000405 0.000003870 -0.000005006 320.1663999999998 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,9,10,23,24,21,22,3,7,4,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,21.1,22.1/rA:34OOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;;;;;;;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1s5s9;s2s6s10;s3s7s11;s4s8s12;s13;s14;s15;s16;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000169852 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H10O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.1663999999998 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,9,10,23,24,21,22,3,7,4,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,21.1,22.1/rA:34OOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;;;;;;;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1s5s9;s2s6s10;s3s7s11;s4s8s12;s13;s14;s15;s16;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2742.inp" -scrdir="/scratch/" chk=000169852-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 000169852 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 16 16 16 16 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 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 0 0 0 0 0 0 0 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 (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| 0.000130 0.000041 0.111807 0.028179 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.396955e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1919.1339246060 260 616 260 85 85 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 34 34 34 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 0 320.1663999999998 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,9,10,23,24,21,22,3,7,4,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,21.1,22.1/rA:34OOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;;;;;;;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1s5s9;s2s6s10;s3s7s11;s4s8s12;s13;s14;s15;s16;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.532134 0.000000 5.269077 6.411531 0.000000 6.419071 5.279212 11.621475 0.000000 2.371485 2.709160 4.682703 7.419028 0.000000 2.708956 2.371587 7.421660 4.671271 3.244593 0.000000 3.485391 4.340198 2.322336 9.617436 3.032481 5.784243 0.000000 4.350759 3.496439 9.618326 2.322365 5.789806 3.030492 7.727624 0.000000 2.342569 3.727836 3.718870 8.398929 2.478095 3.977237 2.943117 6.332112 0.000000 3.727757 2.342671 8.399399 3.718685 3.977139 2.478062 6.325163 2.944989 5.609544 0.000000 3.467548 4.841548 2.404052 9.749172 3.301914 5.374550 2.442427 7.666144 1.424018 6.826162 0.000000 4.844776 3.472435 9.749940 2.403970 5.373875 3.297389 7.661784 2.442692 6.826388 1.424129 8.097164 0.000000 2.918048 4.258806 4.861151 8.206409 3.421790 3.797259 4.346865 6.110862 1.415322 5.901060 2.459201 6.952042 0.000000 4.255284 2.912794 8.208609 4.860923 3.797919 3.426138 6.102009 4.348140 5.900895 1.415363 6.952352 2.459248 6.439644 0.000000 4.644989 6.097578 2.764544 10.776219 4.593868 6.351592 3.687001 8.635058 2.452298 8.055789 1.416501 9.276390 2.827382 8.264156 0.000000 6.099969 4.648544 10.778161 2.764687 6.350484 4.590498 8.630772 3.686003 8.055628 2.452298 9.276536 1.416462 8.262999 2.827241 10.504719 0.000000 4.250041 5.645750 5.041292 9.408389 4.682022 5.094410 5.142700 7.293796 2.449546 7.291259 2.834944 8.299098 1.412723 7.839317 2.445680 9.624445 0.000000 5.643014 4.246434 9.411802 5.041258 5.094458 4.685247 7.285977 5.142952 7.290888 2.449693 8.299643 2.835092 7.838546 1.412716 9.625702 2.445671 9.232471 0.000000 4.961436 6.435540 4.174549 10.627023 5.158119 6.238065 4.879563 8.476078 2.830417 8.258402 2.454181 9.367164 2.449062 8.652051 1.410971 10.661494 1.413457 10.041263 0.000000 6.435433 4.961554 10.630181 4.174642 6.237291 5.158081 8.470346 4.878895 8.258028 2.830512 9.367588 2.454283 8.650765 2.448955 10.662163 1.411022 10.040327 1.413405 10.964482 0.000000 1.433551 2.433800 4.365984 7.349485 1.237252 3.080395 2.782314 5.437500 1.506271 4.251993 2.578424 5.550101 2.485363 4.430887 3.856034 6.702343 3.795139 5.813402 4.330396 6.815140 0.000000 2.433865 1.433817 7.348490 4.364843 3.080072 1.237268 5.429951 2.786509 4.252056 1.506024 5.549353 2.578023 4.431913 2.485500 6.702141 3.855558 5.814498 3.795171 6.815670 4.330156 3.035264 0.000000 3.875872 5.017568 1.402352 10.219583 3.421470 6.067115 1.252911 8.223105 2.520744 7.033101 1.489659 8.368435 3.818331 6.922408 2.526637 9.426630 4.322632 8.174466 3.820516 9.344294 2.998184 5.958652 0.000000 5.024750 3.885086 10.219867 1.402455 6.067727 3.414286 8.221321 1.252822 7.035090 2.521409 8.369396 1.489808 6.924170 3.818771 9.427091 2.526306 8.175416 4.322833 9.344713 3.820397 5.961616 2.998804 8.817882 0.000000 2.773200 3.868424 5.834841 7.257048 3.501649 2.935063 5.014183 5.212555 2.169995 5.229431 3.445378 6.155985 1.094684 5.934045 3.921990 7.491454 2.186422 7.311209 3.446260 7.993272 2.652099 3.749710 4.687814 6.025529 0.000000 3.861701 2.763488 7.259451 5.834479 2.936832 3.508754 5.201154 5.016018 5.229087 2.169908 6.156288 3.445367 5.934355 1.094661 7.493066 3.921821 7.312662 2.186391 7.995284 3.446136 3.747751 2.652335 6.023078 4.688343 5.589556 0.000000 5.548827 6.976330 2.379894 11.794007 5.378573 7.387758 3.960840 9.648441 3.435639 8.980282 2.164208 10.234362 3.920194 9.098039 1.092969 11.432030 3.442434 10.430529 2.184257 11.522182 4.735624 7.671537 2.721433 10.431377 5.014745 8.267762 0.000000 6.980184 5.554135 11.795964 2.380344 7.386416 5.373539 9.645426 3.959057 8.980243 3.435661 10.234577 2.164161 9.096705 3.920057 11.431817 1.092970 10.428815 3.442380 11.521063 2.184238 7.672130 4.735121 10.431364 2.720806 8.265948 5.014582 12.380806 0.000000 4.964725 6.274836 6.108523 9.496709 5.520007 5.392741 6.216447 7.433175 3.438844 7.742035 3.929791 8.624124 2.173026 8.412889 3.439563 9.969311 1.094879 9.788010 2.181199 10.492023 4.656081 6.262659 5.417106 8.354845 2.514838 7.984963 4.352108 10.701084 0.000000 6.270455 4.959129 9.501097 6.108490 5.393089 5.524784 7.424325 6.216657 7.741462 3.438962 8.624844 3.929935 8.411962 2.173025 9.971026 3.439585 9.788149 1.094874 10.493376 2.181188 6.260995 4.656172 8.353945 5.417292 7.983172 2.514826 10.703463 4.352079 10.408736 0.000000 6.026668 7.507828 4.806407 11.561019 6.230012 7.221741 5.827461 9.404699 3.925249 9.312144 3.444031 10.390905 3.441690 9.728431 2.174329 11.698039 2.179861 11.115840 1.094836 12.026873 5.424512 7.857170 4.698214 10.309129 4.353720 9.075636 2.517968 12.537910 2.515819 11.567660 0.000000 7.507717 6.026793 11.564946 4.806492 7.220856 6.229955 9.399375 5.826268 9.311689 3.925347 10.391505 3.444083 9.726796 3.441629 11.698849 2.174349 11.114559 2.179854 12.026769 1.094839 7.856556 5.424267 10.309153 4.697884 9.073081 4.353661 12.539338 2.517874 11.565786 2.515882 13.090224 0.000000 5.716210 6.709318 0.994660 11.978815 5.053554 7.946454 2.387390 10.041038 4.464286 8.661928 3.259270 10.021597 5.703151 8.350172 3.750367 10.968942 5.988391 9.471592 5.161279 10.725790 4.867469 7.736043 1.962926 10.579073 6.623723 7.373791 3.331103 12.000021 7.065535 9.473710 5.789190 11.612624 0.000000 6.718859 5.727869 11.978929 0.994669 7.945167 5.042388 10.041740 2.387375 8.663044 4.464498 10.021934 3.259238 8.349944 5.703209 10.968014 3.750082 9.469913 5.988327 10.723916 5.161038 7.738661 4.867218 10.579705 1.962960 7.373797 6.623801 11.998817 3.330666 9.471224 7.065452 11.609861 5.788741 12.381088 0.000000 C16H10O8 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 0 320.1663999999998 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,9,10,23,24,21,22,3,7,4,8,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,21.1,22.1/rA:34OOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;;;;;;;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1s5s9;s2s6s10;s3s7s11;s4s8s12;s13;s14;s15;s16;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5322915 0.1105839 0.0968253 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 71410 LenC2= 10816 LenP2D= 34044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.64D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 245 245 245 245 245 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1215.47526428745 -1214.35957837649 1.115685910963 -1215.31516230558 -0.955583929084 -1215.86460329129 -0.549440985720 -1215.94233066013 -0.077727368833 -1215.98208074665 -0.039750086523 -1215.98648488898 -0.004404142328 -1215.98764158739 -0.001156698408 -1215.98786045892 -0.000218871529 -1215.98788819963 -0.000027740712 -1215.98801038252 -0.000122182894 -1215.98798991309 0.000020469432 -1215.98801135892 -0.000021445826 -1215.98801230936 -0.000000950445 -1215.98801238582 -0.000000076462 -1215.98801240932 -0.000000023495 -1215.98801241585 -0.000000006529 -1215.98801241591 -0.000000000065 -1215.98801241596 -0.000000000046 -1215.98801241597 -0.000000000013 -1215.98801242 20 1.210552899026e+03 -6.686269577643e+03 2.340594741595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754037. IVT= 224962 IEndB= 224962 NGot= 939524096 MDV= 363659720 LenX= 363659720 LenY= 363591679 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= 33930 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539477. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 6.16D+02 1.12D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 3.17D+02 4.05D+00. 102 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.29D+00 1.44D-01. 102 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 2.13D-03 3.39D-03. 91 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 4.72D-07 4.33D-05. 26 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 7.07D-11 5.56D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.09D-14 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 528 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.442 -20.041 225.617 -0.260 -0.009 105.080 542.651 -56.272 484.082 -0.904 -0.005 210.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3008.300S Thu Sep 7 10:33:05 2017 -18.85906 -18.85904 -18.82167 -18.82157 -18.78345 -18.78345 -18.77740 -18.77733 -10.05085 -10.05079 -10.04913 -10.04909 -9.95742 -9.95741 -9.95466 -9.95465 -9.93660 -9.93657 -9.93629 -9.93629 -9.93549 -9.93548 -9.93537 -9.93535 -1.06309 -1.02794 -1.02780 -0.99679 -0.97000 -0.94753 -0.94745 -0.88812 -0.81448 -0.81157 -0.72771 -0.72467 -0.72094 -0.71421 -0.63816 -0.62687 -0.60454 -0.58718 -0.57709 -0.56603 -0.53949 -0.51314 -0.49917 -0.48261 -0.47316 -0.45687 -0.44468 -0.43826 -0.43468 -0.43300 -0.42744 -0.42242 -0.42151 -0.41375 -0.41141 -0.40536 -0.40515 -0.39468 -0.38973 -0.36669 -0.36095 -0.35820 -0.35229 -0.35024 -0.34708 -0.34023 -0.33914 -0.33326 -0.33087 -0.28966 -0.28804 -0.28705 -0.27434 -0.26134 -0.26006 -0.25734 -0.25688 -0.24665 -0.24665 -0.24398 -0.24097 -0.12509 -0.10727 -0.09351 -0.07273 -0.07132 -0.05133 -0.04912 -0.01474 -0.01447 0.03019 0.03058 0.07415 0.08064 0.08100 0.08901 0.10271 0.11697 0.11935 0.12167 0.12485 0.12965 0.13947 0.14244 0.14888 0.14893 0.17273 0.17603 0.18965 0.19458 0.20233 0.21282 0.21456 0.23233 0.23356 0.24267 0.24821 0.25446 0.25896 0.26013 0.26523 0.26664 0.27662 0.28060 0.28104 0.28946 0.29845 0.31862 0.32419 0.32643 0.34183 0.34442 0.34595 0.34846 0.34937 0.35659 0.36115 0.36444 0.36552 0.37179 0.37765 0.38045 0.38417 0.38759 0.39955 0.40624 0.41035 0.41223 0.41349 0.41978 0.43545 0.43966 0.44381 0.44590 0.45085 0.46373 0.46896 0.50101 0.50860 0.51674 0.51794 0.52566 0.52912 0.57650 0.57699 0.58411 0.58835 0.59303 0.60240 0.60458 0.60583 0.61700 0.63229 0.63862 0.64258 0.65852 0.66299 0.67040 0.69521 0.69729 0.69944 0.72175 0.73623 0.73805 0.73818 0.74936 0.78121 0.79383 0.80447 0.80791 0.82139 0.82465 0.83943 0.86552 0.86862 0.89871 0.90360 0.90580 0.90941 0.91886 0.92746 0.93841 0.98752 0.98957 1.01358 1.01507 1.02960 1.03009 1.05103 1.05819 1.08648 1.10492 1.12423 1.13411 1.15256 1.15815 1.17972 1.20334 1.23472 1.24924 1.30166 1.30420 1.44985 1.45918 1.57999 1.60459 1.61313 1.67072 1.69353 1.70936 1.72969 1.74527 22.22792 22.25535 22.46385 22.46666 22.50588 22.50849 22.55074 22.55346 22.55790 22.57461 22.64646 22.65098 22.67550 22.67662 22.75509 22.76085 41.44252 41.44700 41.45289 41.45895 41.51866 41.51945 41.53864 41.54179 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 O O O O O O O O C 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 -0.140348 -0.140859 -0.436392 -0.436337 -0.185017 -0.185131 -0.228778 -0.228554 0.231254 0.230235 0.098525 0.099559 -0.330019 -0.329685 -0.315011 -0.315227 -0.210023 -0.210132 -0.212734 -0.212706 0.163004 0.163645 0.118384 0.118085 0.288411 0.288447 0.282138 0.282061 0.244628 0.244637 0.241643 0.241646 0.390361 0.390288 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 22 23 24 O O O O O O O O C C C C C C C C C C C C C C C C -0.140348 -0.140859 -0.046031 -0.046050 -0.185017 -0.185131 -0.228778 -0.228554 0.231254 0.230235 0.098525 0.099559 -0.041608 -0.041237 -0.032873 -0.033166 0.034605 0.034505 0.028909 0.028940 0.163004 0.163645 0.118384 0.118085 0.00000 -1.73471974e-03 -2.64619910e-04 -3.39832450e-01 3.11441961e+02 -2.00414178e+01 2.25616951e+02 -2.60265424e-01 -9.07908307e-03 1.05080118e+02 -6.8828 -0.0006 -0.0001 0.0005 3.5310 5.5863 8.3898 21.9393 25.8630 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8068 21.8544 25.7578 28.9313 58.5706 62.4030 84.6177 92.9941 102.7641 134.2914 150.5642 159.4296 162.9881 215.4897 233.5475 240.2266 282.3836 305.1063 334.7038 339.1905 373.3575 388.8126 392.4750 413.9833 414.3913 499.2874 514.0117 531.3321 546.4110 590.2781 590.4241 595.0140 596.0067 631.6419 649.4980 674.7653 679.5135 689.1554 692.8691 724.1627 751.7322 754.1171 763.5120 770.2040 792.6420 794.9770 798.7966 803.7384 904.2179 904.3988 927.2138 934.5194 983.7604 983.8058 1007.8183 1007.9869 1009.5247 1009.6257 1039.6073 1039.8745 1106.8403 1109.3588 1164.6604 1164.8388 1181.1086 1181.1231 1195.4918 1200.8020 1281.3706 1281.7721 1324.5078 1324.8750 1382.9077 1383.5169 1426.6541 1426.8025 1478.9917 1480.5003 1581.5496 1581.6674 1598.0686 1598.2637 1642.4829 1643.0146 1674.8446 1697.0463 3142.6302 3142.6842 3156.7493 3156.9116 3170.5335 3170.6955 3184.5674 3184.6091 3531.4386 3531.5988 6.8004 7.1462 10.2760 6.9215 11.5349 10.6885 12.6870 5.9741 5.0431 5.1233 6.5295 12.4040 9.2743 6.0947 6.4889 8.3108 9.8414 11.0737 7.0130 7.1708 11.0557 6.6276 6.1950 3.4871 3.3595 6.6485 6.8110 4.4286 4.3863 1.2807 1.2684 4.4865 4.8992 6.9028 6.3703 6.0366 6.4457 4.1718 4.4563 7.3033 5.1279 3.4969 3.2294 5.4218 2.6594 1.9079 3.2812 6.5765 1.5226 1.6037 4.5684 5.3183 1.4047 1.4097 4.1997 4.3146 1.4072 1.4860 2.3963 2.3900 1.9487 1.8901 1.8240 1.8194 1.0883 1.0920 2.8503 3.0104 1.4617 1.4627 2.6208 2.6249 10.3055 10.1600 2.1294 2.1350 2.6022 2.6059 7.2094 7.2446 6.1694 6.1427 9.0188 8.9752 12.7564 13.0533 1.0868 1.0868 1.0920 1.0920 1.0974 1.0974 1.0974 1.0974 1.0643 1.0643 0.0002 0.0020 0.0040 0.0034 0.0233 0.0245 0.0535 0.0304 0.0314 0.0544 0.0872 0.1858 0.1452 0.1667 0.2085 0.2826 0.4624 0.6074 0.4629 0.4861 0.9080 0.5903 0.5622 0.3521 0.3399 0.9765 1.0603 0.7366 0.7716 0.2629 0.2605 0.9359 1.0254 1.6226 1.5833 1.6194 1.7535 1.1674 1.2604 2.2565 1.7073 1.1717 1.1092 1.8950 0.9844 0.7104 1.2335 2.5031 0.7334 0.7729 2.3141 2.7365 0.8010 0.8039 2.5133 2.5829 0.8449 0.8925 1.5259 1.5227 1.4066 1.3705 1.4577 1.4545 0.8945 0.8975 2.4001 2.5575 1.4140 1.4159 2.7089 2.7147 11.6119 11.4581 2.5536 2.5608 3.3537 3.3654 10.6246 10.6782 9.2830 9.2451 14.3351 14.2750 21.0828 22.1492 6.3241 6.3244 6.4113 6.4119 6.4997 6.5003 6.5573 6.5575 7.8199 7.8207 0.2534 2.6636 0.5758 3.4313 0.7045 0.0008 0.7667 0.0109 0.2906 2.6038 1.2662 0.2862 0.4965 0.0160 8.0752 0.7041 1.9818 0.0617 17.9997 0.1285 21.2877 22.5802 0.9038 17.4027 2.6781 5.2884 9.5417 1.6312 2.7459 57.5227 141.7837 96.7634 0.0923 0.0977 15.5354 8.4123 47.9610 10.9802 134.5013 2.9189 20.3155 54.6364 33.3002 29.9263 34.7795 49.1405 51.8580 0.9541 8.2803 67.3640 407.0400 34.9940 2.3339 1.4131 261.6112 128.4423 1.1544 38.5945 11.3465 0.5975 276.0843 0.1041 128.8128 4.0541 0.2652 0.5171 143.6430 32.5768 5.2594 0.9827 157.3164 37.8282 32.3231 2.0329 2.0478 1.6459 13.0256 0.9659 31.6951 12.1342 41.7965 0.5244 279.2831 89.0906 218.5078 101.7216 3.2893 3.0990 6.9996 4.9787 13.1778 5.9121 14.8203 2.0530 77.9314 36.1696 8 8 8 8 8 8 8 8 6 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 0.00 0.00 -0.08 0.00 0.00 -0.08 0.03 0.07 0.30 -0.03 -0.07 0.30 0.00 0.01 -0.09 0.00 -0.01 -0.09 0.08 0.06 0.06 -0.08 -0.06 0.07 -0.01 0.00 -0.07 0.01 0.00 -0.07 0.01 0.02 0.05 -0.01 -0.02 0.05 -0.03 -0.03 -0.17 0.03 0.03 -0.17 -0.01 0.00 0.06 0.01 0.00 0.06 -0.04 -0.05 -0.15 0.04 0.05 -0.15 -0.03 -0.03 -0.04 0.03 0.03 -0.04 0.00 0.00 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