Gaussian 09 GINC-KIMIK2076 CBGUSER 000003349 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 269.1445031999998 0 1 AuxInfo=1/0/N:20,18,16,10,19,11,14,12,17,13,15,9,1,8,7,6,5,3,4,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:30FOO1O1O1NNNCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s6;s9;s9;s2s10;s3s7s9;s2s11;s4s6s7;s11;s5s8s12;s14;s1s16;s18s19;s10;s10;s12;s6;s7;s16;s18;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15334.inp" -scrdir="/scratch/" chk=000003349.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 000003349 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 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 2 2 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 (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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 16 16 18 18 19 20 19 12 14 13 15 17 9 15 24 13 15 25 17 29 30 10 11 13 12 21 22 14 16 17 23 18 19 26 20 27 20 28 1.3392 1.4265 1.3724 1.2238 1.2233 1.2286 1.454 1.3948 1.0155 1.3747 1.3754 1.0135 1.3749 1.0146 1.0148 1.5324 1.5113 1.5352 1.5213 1.1001 1.0968 1.4042 1.4054 1.4939 1.0971 1.3985 1.396 1.0872 1.3928 1.0871 1.3918 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 9 15 13 13 15 17 17 29 6 6 6 10 10 11 9 9 9 12 12 21 9 9 14 2 2 2 10 10 17 3 3 7 2 2 11 4 4 6 11 11 19 5 5 8 14 14 20 1 1 16 18 18 19 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 14 15 24 24 15 25 25 29 30 30 10 11 13 11 13 13 12 21 22 21 22 22 14 16 16 10 17 23 17 23 23 7 9 9 11 18 18 6 7 7 19 26 26 8 12 12 20 27 27 16 20 20 19 28 28 114.1644 113.2843 123.6332 123.0818 111.5019 124.2414 124.2432 120.7933 122.7148 116.4581 109.5044 113.0134 99.5717 111.6503 110.4084 112.0876 109.8784 109.2014 110.6114 108.8531 111.8665 106.3257 120.5183 121.17 118.3108 111.8493 103.8181 109.3559 110.5298 112.5671 108.309 126.0366 125.1886 108.7745 123.6673 115.636 120.6779 126.3657 126.8277 106.8045 120.8903 120.5939 118.5152 124.1111 122.099 113.7836 120.1558 120.3876 119.4542 119.9475 119.9864 120.0655 119.8693 120.0739 120.0565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 15 15 15 24 24 24 9 9 24 24 15 15 25 25 13 13 25 25 29 29 30 30 6 6 6 11 11 11 13 13 13 6 6 10 10 13 13 6 6 10 10 11 11 9 9 9 21 21 21 22 22 22 9 9 16 16 9 9 14 14 2 2 10 10 23 23 2 2 11 11 11 11 26 26 14 14 27 27 1 1 16 16 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 12 12 12 14 14 9 9 9 9 9 9 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 17 23 11 18 10 11 13 10 11 13 4 7 4 7 3 9 3 9 4 6 4 6 5 12 5 12 12 21 22 12 21 22 12 21 22 14 16 14 16 14 16 3 7 3 7 3 7 2 17 23 2 17 23 2 17 23 2 18 2 18 19 26 19 26 5 8 5 8 5 8 20 27 20 27 1 20 1 20 19 28 19 28 18 28 18 28 51.504 170.6948 -73.8828 -20.6942 160.8754 113.4986 -121.3532 -2.2797 -66.2019 58.9463 178.0198 -179.1521 1.3484 0.5502 -178.9492 178.3103 -1.882 -0.402 179.4057 -179.0851 0.4113 -0.3728 179.1236 0.242 179.3494 178.0521 -2.8405 164.9124 45.5862 -71.0931 38.9803 -80.3458 162.9749 -86.4244 154.2495 37.5702 -134.4158 45.9368 -10.4371 169.9154 114.0329 -65.6146 -177.7582 2.4321 67.1538 -112.6559 -58.0029 122.1874 -61.414 -176.5604 62.1819 58.1251 -57.0213 -178.279 175.3249 60.1785 -61.0792 -0.1416 178.213 179.5158 -2.1297 -179.0202 0.7026 1.3248 -178.9524 -3.5986 177.2739 116.4913 -62.6363 -119.7598 61.1126 -179.8905 -0.4584 1.6284 -178.9395 179.7087 -0.007 -0.0197 -179.7354 -0.2672 179.5378 -179.7046 0.1004 179.748 -0.057 -0.5364 179.6585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8849 LenP2D= 29566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.13D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00392 0.00734 0.00799 0.01242 0.01366 0.01481 0.01748 0.01923 0.02000 0.02046 0.02092 0.02120 0.02135 0.02160 0.02175 0.02180 0.02193 0.02625 0.03590 0.03686 0.04034 0.04475 0.04809 0.05062 0.05723 0.06806 0.07961 0.08174 0.09491 0.10974 0.12029 0.15148 0.15779 0.15889 0.15993 0.16002 0.16018 0.16034 0.17215 0.18504 0.20896 0.21734 0.22553 0.24083 0.24265 0.24466 0.24898 0.25000 0.25633 0.26587 0.28078 0.29081 0.29749 0.30061 0.30918 0.33708 0.34006 0.34156 0.34424 0.35152 0.35177 0.35320 0.36433 0.39381 0.40230 0.41773 0.43680 0.44211 0.45079 0.45140 0.45291 0.45455 0.45541 0.45999 0.46690 0.46846 0.47323 0.48518 0.50484 0.53453 0.90396 0.93038 0.93627 RFO step: Lambda=-2.69821708D-07. 1 2 3 0.00148817 0.00000190 0.00000000 0.00000132 0.00000049 0.00000049 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 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 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 2.66307 2.80985 2.65905 2.36725 2.36277 2.39269 2.78330 2.62592 1.92498 2.63080 2.71232 1.92878 2.59489 1.92580 1.92796 2.93913 2.89910 2.97094 2.90263 2.09132 2.08338 2.68700 2.67542 2.90823 2.09411 2.67340 2.64503 2.06805 2.65839 2.06653 2.65934 2.06605 2.03147 1.99858 2.16226 2.12147 1.98043 2.17422 2.12840 2.07869 2.09012 2.11431 1.95634 1.97328 1.76163 1.91516 1.91766 1.93500 1.92480 1.90340 1.93994 1.91343 1.89626 1.88550 2.10713 2.10464 2.07139 1.93668 1.89546 1.87780 1.94392 1.91381 1.89447 2.22262 2.20831 1.85205 2.15469 2.01930 2.10896 2.25170 2.19971 1.83178 2.08345 2.10668 2.09295 2.17508 2.09359 2.01437 2.09988 2.07348 2.10982 2.07131 2.07139 2.14049 2.06218 2.12197 2.09904 0.73291 2.87513 -1.36067 -0.21348 2.95079 2.01841 -2.08897 -0.02146 -1.07882 1.09698 -3.11869 -3.11842 0.02489 -0.02004 3.12327 -3.11562 0.00500 0.00848 3.12909 3.12530 -0.01795 0.00068 3.14062 -0.01256 3.11139 3.11732 -0.04191 3.06469 0.96265 -1.11427 0.85705 -1.24499 2.96128 -1.27474 2.90640 0.82949 -2.55510 0.59393 -0.35708 2.79195 1.76435 -1.36981 3.12997 0.00913 1.06182 -2.05902 -1.05814 2.10421 -1.07088 3.09838 1.00112 1.02513 -1.08880 3.09712 3.08208 0.96815 -1.12911 0.02453 -3.14086 -3.12436 -0.00657 3.14010 -0.01660 0.00579 3.13228 -3.00968 0.14867 -0.87184 2.28651 1.23680 -1.88804 3.12255 -0.02298 0.00299 3.14064 3.13780 -0.00154 0.01119 -3.12815 0.00135 3.14012 -3.13622 0.00255 -3.14143 0.00295 -0.00209 -3.14090 -0.00006 0.00024 0.00003 -0.00004 -0.00006 -0.00001 0.00004 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00004 0.00002 -0.00007 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00008 -0.00001 -0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00006 0.00000 0.00007 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00004 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00011 -0.00007 -0.00001 -0.00003 -0.00004 -0.00005 0.00011 0.00005 -0.00001 0.00001 -0.00005 -0.00002 0.00013 0.00002 0.00003 -0.00003 -0.00004 -0.00007 0.00010 0.00002 -0.00003 -0.00001 0.00000 -0.00011 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00005 0.00000 0.00004 0.00007 -0.00008 0.00002 0.00010 0.00001 -0.00012 -0.00003 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-0.00006 -0.00006 -0.00002 -0.00006 -0.00011 -0.00016 0.00008 0.00000 0.00007 0.00000 -0.00006 0.00001 -0.00002 0.00005 0.00003 0.00050 0.00014 -0.00002 -0.00004 0.00003 0.00004 -0.00002 -0.00001 -0.00008 0.00007 0.00000 -0.00003 -0.00002 -0.00005 0.00002 -0.00014 0.00011 -0.00036 -0.00004 0.00004 -0.00002 0.00004 -0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00004 -0.00001 -0.00002 0.00000 -0.00031 0.00001 -0.00003 0.00004 0.00002 0.00008 -0.00011 -0.00007 0.00014 -0.00009 -0.00011 0.00001 -0.00002 0.00024 -0.00003 -0.00012 -0.00002 0.00015 0.00017 -0.00015 0.00003 -0.00018 -0.00001 0.00002 0.00000 -0.00018 0.00024 -0.00026 0.00022 -0.00011 0.00007 0.00012 -0.00011 -0.00001 -0.00003 -0.00003 0.00005 0.00004 -0.00004 -0.00001 -0.00004 0.00008 -0.00004 -0.00025 0.00024 -0.00001 -0.00003 0.00005 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00132 0.00165 0.00172 -0.00151 -0.00107 -0.00018 0.00006 -0.00009 -0.00051 -0.00027 -0.00041 -0.00052 0.00024 -0.00021 0.00055 0.00020 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-0.00013 -0.00013 -0.00017 0.00003 -0.00008 0.00003 -0.00008 0.00008 0.00018 0.00012 0.00023 2.66300 2.81029 2.65919 2.36719 2.36270 2.39267 2.78345 2.62596 1.92497 2.63072 2.71233 1.92876 2.59500 1.92580 1.92794 2.93913 2.89892 2.97098 2.90237 2.09130 2.08340 2.68697 2.67545 2.90811 2.09407 2.67335 2.64506 2.06806 2.65843 2.06651 2.65935 2.06605 2.03118 1.99855 2.16223 2.12154 1.98052 2.17422 2.12830 2.07872 2.09027 2.11410 1.95620 1.97339 1.76162 1.91548 1.91760 1.93473 1.92484 1.90341 1.94006 1.91343 1.89630 1.88529 2.10719 2.10461 2.07136 1.93633 1.89567 1.87772 1.94411 1.91381 1.89450 2.22284 2.20812 1.85202 2.15457 2.01936 2.10903 2.25170 2.19974 1.83174 2.08347 2.10677 2.09285 2.17488 2.09379 2.01436 2.09983 2.07359 2.10976 2.07132 2.07142 2.14045 2.06222 2.12196 2.09900 0.73481 2.87718 -1.35852 -0.21559 2.94893 2.01792 -2.08907 -0.02182 -1.07962 1.09658 -3.11936 -3.11901 0.02529 -0.02033 3.12396 -3.11572 0.00505 0.00830 3.12907 3.12597 -0.01822 0.00143 3.14042 -0.01183 3.11108 3.11529 -0.04498 3.06421 0.96213 -1.11460 0.85629 -1.24579 2.96066 -1.27534 2.90577 0.82904 -2.55447 0.59487 -0.35630 2.79304 1.76509 -1.36876 3.13030 0.00930 1.06234 -2.05866 -1.05780 2.10438 -1.07126 3.09783 1.00041 1.02479 -1.08929 3.09647 3.08150 0.96742 -1.13000 0.02525 -3.14040 -3.12395 -0.00641 3.13978 -0.01687 0.00578 3.13231 -3.00609 0.15324 -0.86842 2.29091 1.24035 -1.88350 3.12214 -0.02339 0.00283 3.14048 3.13772 -0.00167 0.01106 -3.12832 0.00138 3.14004 -3.13619 0.00247 -3.14136 0.00313 -0.00197 -3.14067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000028 0.007918 0.001488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.871353e-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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 16 16 18 18 19 20 19 12 14 13 15 17 9 15 24 13 15 25 17 29 30 10 11 13 12 21 22 14 16 17 23 18 19 26 20 27 20 28 1.4092 1.4869 1.4071 1.2527 1.2503 1.2662 1.4729 1.3896 1.0187 1.3922 1.4353 1.0207 1.3732 1.0191 1.0202 1.5553 1.5341 1.5722 1.536 1.1067 1.1025 1.4219 1.4158 1.539 1.1082 1.4147 1.3997 1.0944 1.4068 1.0936 1.4073 1.0933 -DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 9 9 15 13 13 15 17 17 29 6 6 6 10 10 11 9 9 9 12 12 21 9 9 14 2 2 2 10 10 17 3 3 7 2 2 11 4 4 6 11 11 19 5 5 8 14 14 20 1 1 16 18 18 19 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 14 15 24 24 15 25 25 29 30 30 10 11 13 11 13 13 12 21 22 21 22 22 14 16 16 10 17 23 17 23 23 7 9 9 11 18 18 6 7 7 19 26 26 8 12 12 20 27 27 16 20 20 19 28 28 116.3944 114.5104 123.8886 121.551 113.4702 124.5738 121.9482 119.1001 119.7553 121.1411 112.0899 113.0605 100.9337 109.7306 109.8738 110.8673 110.2829 109.0566 111.1506 109.6315 108.6478 108.0315 120.7297 120.5871 118.6819 110.9635 108.6016 107.5902 111.3784 109.653 108.5452 127.3466 126.5269 106.1145 123.4547 115.6976 120.8347 129.0129 126.0339 104.9531 119.3731 120.704 119.9172 124.6231 119.9541 115.4152 120.3141 118.8017 120.8837 118.6773 118.6817 122.6409 118.1541 121.5797 120.266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 14 14 14 12 12 15 15 15 24 24 24 9 9 24 24 15 15 25 25 13 13 25 25 29 29 30 30 6 6 6 11 11 11 13 13 13 6 6 10 10 13 13 6 6 10 10 11 11 9 9 9 21 21 21 22 22 22 9 9 16 16 9 9 14 14 2 2 10 10 23 23 2 2 11 11 11 11 26 26 14 14 27 27 1 1 16 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 12 12 12 14 14 9 9 9 9 9 9 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 17 23 11 18 10 11 13 10 11 13 4 7 4 7 3 9 3 9 4 6 4 6 5 12 5 12 12 21 22 12 21 22 12 21 22 14 16 14 16 14 16 3 7 3 7 3 7 2 17 23 2 17 23 2 17 23 2 18 2 18 19 26 19 26 5 8 5 8 5 8 20 27 20 27 1 20 1 20 19 28 19 28 18 28 18 41.9926 164.7329 -77.9608 -12.2314 169.0679 115.6465 -119.6893 -1.2297 -61.8118 62.8524 -178.6881 -178.6725 1.426 -1.1484 178.9501 -178.5117 0.2863 0.4857 179.2838 179.0663 -1.0283 0.0392 179.9445 -0.7195 178.2697 178.6093 -2.4015 175.5939 55.1556 -63.8427 49.1054 -71.3329 169.6688 -73.0374 166.5243 47.526 -146.3966 34.0297 -20.4593 159.9671 101.0896 -78.4841 179.3339 0.523 60.8378 -117.9731 -60.627 120.5621 -61.3567 177.5241 57.3597 58.7357 -62.3835 177.4521 176.5901 55.4709 -64.6934 1.4055 -179.958 -179.0128 -0.3763 179.9142 -0.9511 0.3319 179.4666 -172.4418 8.5182 -49.9526 131.0075 70.8633 -108.1767 178.9088 -1.3168 0.1713 179.9457 179.7827 -0.0883 0.6412 -179.2298 0.0773 179.9154 -179.6922 0.1459 -179.9908 0.1689 -0.1198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.1445031999998 AuxInfo=1/0/N:20,18,16,10,19,11,14,12,17,13,15,9,1,8,7,6,5,3,4,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:30FOO1O1O1NNNCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s6;s9;s9;s2s10;s3s7s9;s2s11;s4s6s7;s11;s5s8s12;s14;s1s16;s18s19;s10;s10;s12;s6;s7;s16;s18;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.496856 0.000000 5.700038 4.064191 0.000000 6.399015 6.434218 4.582248 0.000000 7.981032 2.512336 5.641892 7.841752 0.000000 5.165682 4.144183 3.476129 2.337792 5.697744 0.000000 5.824669 5.175363 2.316706 2.324911 6.710173 2.224109 0.000000 8.669231 3.562484 4.736548 7.023807 2.300982 5.307256 5.719760 0.000000 4.909333 2.936834 2.453582 3.556327 4.684525 1.454009 2.367517 4.363980 0.000000 6.156890 2.442172 3.105981 4.474684 3.408725 2.439275 3.392170 2.937884 1.532356 0.000000 3.655456 2.447858 3.060408 4.582462 4.771353 2.473102 3.475429 5.084544 1.511276 2.518107 0.000000 6.281087 1.426461 3.308674 5.869560 2.385759 3.760065 4.442553 2.403968 2.499517 1.521251 2.773610 0.000000 5.360640 3.960531 1.223837 3.453177 5.600893 2.283274 1.374705 4.782067 1.535204 2.519053 2.526983 3.246872 0.000000 4.127668 1.372384 3.789730 5.891748 3.870306 3.649684 4.708010 4.721929 2.532028 2.808121 1.404232 2.349677 3.569006 0.000000 5.735915 5.299451 3.450044 1.223258 6.795904 1.394826 1.375434 6.024548 2.379720 3.396904 3.488734 4.717549 2.273263 4.781895 0.000000 2.368359 3.698561 3.694539 4.628562 6.115394 2.979676 3.780896 6.477219 2.541174 3.835268 1.405364 4.162222 3.160152 2.412210 3.719677 0.000000 7.650695 2.298820 4.573396 6.925420 1.228576 4.895944 5.650190 1.374948 3.826792 2.477912 4.191128 1.493931 4.557815 3.571664 5.854153 5.587928 0.000000 3.632470 2.345185 4.869557 6.961514 4.662553 4.799029 5.857782 5.888649 3.820496 4.197635 2.435462 3.597877 4.758062 1.398472 5.911635 2.784830 4.638000 0.000000 1.339237 4.157912 4.786918 5.933643 6.644561 4.315208 5.139018 7.367899 3.826234 4.943785 2.436896 4.971813 4.454395 2.788450 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13092 0.86136 1.02400 0.90693 1.12211 1.42746 1.39650 0.31801 0.48552 0.49585 1.13228 0.85931 0.94631 0.90883 1.03789 1.12342 1.29794 0.19722 0.27422 0.42925 1.13247 0.85919 0.97481 0.83453 1.06249 1.23833 1.09927 0.35665 0.40420 0.22007 1.13246 0.85924 0.97398 0.82711 1.05546 1.11284 1.23834 0.33308 0.29503 0.37852 1.13248 0.85920 0.97650 0.83720 1.27835 1.09362 1.02422 0.39535 0.26855 0.32291 1.15907 0.83114 0.81034 0.76054 1.14998 1.00430 0.98605 0.37212 0.17741 0.19682 1.15908 0.83108 0.83386 0.68255 1.12121 1.03920 1.00573 0.36962 0.19699 0.13025 1.15911 0.83130 0.82635 0.71654 0.99878 1.01369 1.14181 0.23132 0.23821 0.45767 1.17426 0.81373 0.72988 0.55878 0.89088 0.88784 0.83061 0.06605 -0.04105 -0.02972 1.17422 0.81406 0.72463 0.64344 0.85962 0.90945 0.92714 0.08552 0.18373 0.22337 1.17423 0.81389 0.74396 0.35995 0.91998 0.88315 0.84044 -0.21790 -0.19123 0.26336 1.17425 0.81396 0.74340 0.56518 0.89944 0.76655 0.96075 0.06031 0.00550 0.15864 1.17446 0.81393 0.79121 0.22743 0.76956 0.83947 0.91178 0.13475 0.08442 0.11740 1.17432 0.81379 0.77036 0.32129 0.78186 0.97486 0.82819 0.05552 -0.01608 0.17807 1.17437 0.81433 0.79039 0.09286 0.81920 0.86721 0.85964 0.13294 0.13102 0.18440 1.17427 0.81401 0.74421 0.58669 0.93212 0.93395 0.79272 0.14574 0.19089 0.24520 1.17446 0.81398 0.79148 0.20202 0.91206 0.83592 0.77178 0.15293 0.06128 0.13007 1.17430 0.81404 0.75041 0.54349 0.93229 0.93551 0.78037 0.03108 0.13348 0.23711 1.17436 0.81400 0.77718 0.25843 0.70962 0.97776 0.85871 0.01149 -0.08758 0.18672 1.17432 0.81410 0.75112 0.54766 0.92645 0.94193 0.77875 0.06063 0.13578 0.24575 0.51030 0.22046 0.51559 0.24829 0.51294 0.18510 0.48638 0.18552 0.48152 0.15714 0.51366 0.21941 0.51250 0.21730 0.51387 0.22343 0.48961 0.16674 0.49638 0.18775 2.1651 -2.6198 0.8111 3.4941 -118.4579 -117.4900 -118.5561 -20.8940 2.5329 -5.8921 -0.2899 0.6780 -0.3881 -20.8940 2.5329 -5.8921 62.5722 76.7704 -25.3485 7.6330 -70.4065 39.1704 -8.5125 2.4071 53.9703 28.2666 -3152.4565 -2717.4205 -523.5571 -251.9757 84.2354 -200.3820 -201.4621 -8.4288 19.3974 -1123.5634 -653.9140 -564.6289 -24.6847 -70.6441 -1.1204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.1445031999998 AuxInfo=1/0/N:20,18,16,10,19,11,14,12,17,13,15,9,1,8,7,6,5,3,4,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:30FOO1O1O1NNNCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s6;s9;s9;s2s10;s3s7s9;s2s11;s4s6s7;s11;s5s8s12;s14;s1s16;s18s19;s10;s10;s12;s6;s7;s16;s18;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.598301 0.000000 6.021010 3.820530 0.000000 6.406758 6.597034 4.715161 0.000000 8.833716 3.640471 4.739425 7.099830 0.000000 5.154140 4.307840 3.572233 2.383621 5.352999 0.000000 5.921684 5.114024 2.371332 2.394739 5.760017 2.240593 0.000000 8.173892 2.615457 5.433071 8.234393 2.337612 6.065389 6.814057 0.000000 4.978863 2.985201 2.526916 3.621348 4.409833 1.472859 2.371654 4.888556 0.000000 6.197730 2.490874 3.133736 4.610398 2.947695 2.512223 3.456888 3.624712 1.555319 0.000000 3.711678 2.491529 3.139497 4.652564 5.171197 2.508595 3.473994 4.944031 1.534137 2.526591 0.000000 6.463318 1.486910 3.128634 5.958952 2.432581 3.851967 4.380575 2.463308 2.536659 1.536005 2.868219 0.000000 5.543824 3.836486 1.252692 3.558384 4.807625 2.349336 1.392157 5.600764 1.572153 2.559916 2.558026 3.145630 0.000000 4.194130 1.407108 3.692358 6.010838 4.828445 3.760538 4.665426 4.006817 2.569962 2.836333 1.421901 2.459890 3.507010 0.000000 5.751765 5.392746 3.572821 1.250326 6.081804 1.389579 1.435296 7.096567 2.407984 3.491704 3.518931 4.762874 2.364275 4.843900 0.000000 2.416234 3.756927 3.943576 4.635028 6.578035 2.932835 3.831554 6.290405 2.562888 3.835060 1.415769 4.279825 3.293980 2.441014 3.711148 0.000000 7.874635 2.457478 4.396535 7.075407 1.266159 5.050671 5.632814 1.373159 3.912650 2.539904 4.332673 1.538967 4.495737 3.747077 5.955634 5.743937 0.000000 3.698903 2.389080 4.802261 7.088587 6.021096 4.917860 5.826432 4.771518 3.874129 4.234192 2.466838 3.731479 4.720877 1.414701 5.981580 2.826663 4.842337 0.000000 1.409239 4.189349 4.973497 5.957733 7.465383 4.299107 5.166184 6.769967 3.842545 4.928920 2.430535 5.084409 4.541643 2.784894 5.093695 1.399689 6.478556 2.414035 0.000000 2.422802 3.693399 5.366291 7.078922 7.261989 5.149619 6.049322 6.153982 4.387699 5.123667 2.853573 4.900912 5.160314 2.447316 6.098944 2.462592 6.135587 1.406757 1.407264 0.000000 6.283891 2.732167 4.196118 4.907148 3.241057 2.725615 4.236021 3.645347 2.183514 1.106679 2.853017 2.173996 3.506582 3.054351 3.923941 4.049157 2.801848 4.320609 5.043856 5.188023 0.000000 7.126368 3.431269 3.256993 4.474042 2.633925 2.822692 3.368806 4.016649 2.207233 1.102479 3.488559 2.158173 2.716275 3.895757 3.467374 4.721110 2.729096 5.304124 5.908466 6.183431 1.787604 0.000000 6.612340 2.105900 2.346192 6.014083 2.814293 4.146691 4.085330 3.099853 2.750839 2.175372 3.136034 1.108153 2.765089 2.852808 4.792087 4.458135 2.163618 4.055677 5.276905 5.148020 3.090272 2.522185 0.000000 5.239626 4.636172 4.540717 2.711709 5.701326 1.018658 3.215769 6.294361 2.209094 2.921499 2.932099 4.321281 3.343474 4.075162 2.109488 3.221823 5.385085 5.126228 4.461146 5.299116 2.729733 3.290805 4.819292 0.000000 6.563848 5.975552 2.735710 2.714782 6.413648 3.213269 1.020665 7.598687 3.364985 4.369039 4.395697 5.186177 2.143016 5.550432 2.156896 4.647849 6.383421 6.665082 5.920533 6.836821 5.198953 4.149473 4.739006 4.147825 0.000000 2.637541 4.668136 4.143180 3.845788 7.113992 2.642503 3.422504 7.113391 2.781300 4.236450 2.187294 4.951615 3.303165 3.442167 3.114624 1.094363 6.422078 3.920720 2.164415 3.444757 4.468800 4.957056 5.072725 2.933601 4.158146 0.000000 4.597578 2.570554 5.482520 8.093411 6.122745 5.862042 6.745715 4.506339 4.734392 4.822324 3.446701 4.037554 5.551570 2.165163 6.958463 3.919952 4.875641 1.093558 3.417169 2.180394 4.862425 5.866683 4.380270 6.049512 7.572086 5.014129 0.000000 2.650801 4.575496 6.355151 8.072770 8.199177 6.206453 7.087057 6.898263 5.480776 6.184641 3.946645 5.875073 6.214613 3.447926 7.135211 3.445077 7.028245 2.187500 2.174084 1.093307 6.204776 7.253366 6.109763 6.307953 7.839635 4.333253 2.540636 0.000000 9.161269 3.627937 6.317106 9.055699 2.592640 6.938923 7.685577 1.019092 5.822885 4.470688 5.946833 3.405386 6.509095 5.012370 7.952496 7.294013 2.070085 5.716167 7.761731 7.104423 4.416456 4.716578 3.980432 7.125691 8.444345 8.106194 5.360441 7.802610 0.000000 7.529936 2.140039 5.484436 8.366199 3.235671 6.091252 6.928592 1.020233 4.860168 3.823366 4.597437 2.589982 5.656877 3.454906 7.197234 5.849504 2.077742 3.981974 6.142554 5.379021 3.803526 4.449914 3.234466 6.295618 7.750289 6.767294 3.584452 6.039698 1.776173 0.000000 0.3940525 0.3076526 0.1946054 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8814 LenP2D= 29333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.65D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 213 213 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1026.65797344972 -1026.32542742775 0.332546021973 -1026.95074312140 -0.625315693653 -1027.05516872180 -0.104425600399 -1027.06832460588 -0.013155884080 -1027.07517400879 -0.006849402908 -1027.07643241080 -0.001258402011 -1027.07647540413 -0.000042993335 -1027.07648110772 -0.000005703586 -1027.07650518889 -0.000024081170 -1027.07650446041 0.000000728479 -1027.07650560838 -0.000001147976 -1027.07650563813 -0.000000029745 -1027.07650566077 -0.000000022639 -1027.07650566212 -0.000000001350 -1027.07650566222 -0.000000000099 -1027.07650566227 -0.000000000052 -1027.07650566226 0.000000000011 -1027.07650566 18 1.023935566721e+03 -5.590859974887e+03 1.947177317054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.51812244e-01 -1.03071318e+00 3.19125797e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.050446865 0.005471103 0.002565538 0.001703115 0.013427553 -0.002632443 0.016014927 0.011808740 0.042580835 -0.022791512 -0.036346385 -0.020445609 0.024090571 0.030966356 -0.020735936 -0.005833239 -0.005554281 -0.002767264 0.004601054 -0.000268566 0.021188012 0.008188254 -0.012232876 0.004560619 -0.006460770 -0.006932280 -0.010997512 0.000815889 0.001773170 0.000405529 -0.002926871 0.002030659 0.003263982 0.005994546 -0.009246145 0.006199388 -0.000696897 0.004377907 -0.003672194 -0.007408837 0.006500338 -0.001329934 0.003674730 0.019423093 -0.030409635 -0.007156922 -0.006020763 -0.000176469 0.008672156 -0.020016612 0.008436443 -0.002309688 0.008917080 0.000216583 0.044114883 -0.013721290 -0.002270329 -0.001505546 0.014361197 -0.000470209 -0.000250057 0.002373631 -0.003742613 0.000442713 -0.003610107 0.002049157 -0.006450278 -0.004263856 0.007976459 -0.002129818 -0.002049770 -0.001970402 -0.002238989 -0.004065270 0.002239979 -0.003292184 -0.005396451 -0.000803087 0.005239371 0.001014708 -0.000017949 -0.003281756 0.005222362 0.000167651 0.004195073 0.004107712 -0.002328076 -0.002567054 -0.002050957 0.002919486 0.050446865 0.013024701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1027.11167265417 -1027.11171489442 -0.000042240251 -1027.11171436635 0.000000528069 -1027.11171529567 -0.000000929319 -1027.11171537901 -0.000000083341 -1027.11171539992 -0.000000020906 -1027.11171540214 -0.000000002216 -1027.11171540224 -0.000000000105 -1027.11171540227 -0.000000000024 -1027.11171540230 -0.000000000036 -1027.11171540 10 1.022531541352e+03 -5.540306940605e+03 1.922802848605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.284215 -18.822495 -18.783292 -18.769126 -18.749083 -14.072836 -14.059582 -14.035837 -10.063494 -10.047060 -10.022573 -10.007556 -10.004134 -9.995929 -9.989557 -9.954462 -9.941075 -9.939788 -9.939474 -9.937349 -1.112593 -1.011284 -1.001572 -0.985834 -0.960440 -0.923453 -0.857741 -0.845103 -0.813068 -0.768914 -0.727162 -0.709069 -0.665619 -0.631704 -0.620145 -0.606000 -0.582630 -0.562666 -0.535762 -0.520351 -0.511185 -0.499902 -0.491339 -0.482964 -0.467206 -0.458412 -0.442696 -0.432753 -0.422682 -0.415514 -0.405859 -0.402855 -0.397182 -0.388650 -0.384357 -0.374343 -0.370480 -0.368122 -0.365334 -0.350870 -0.342748 -0.326995 -0.315824 -0.294411 -0.271806 -0.270055 -0.256988 -0.248403 -0.244956 -0.238403 -0.220998 -0.215778 -0.083572 -0.074331 -0.051888 -0.038020 -0.012387 0.020314 0.032206 0.035494 0.053308 0.064089 0.065600 0.079369 0.087381 0.100608 0.102331 0.103312 0.118346 0.124125 0.135509 0.142492 0.142590 0.149437 0.164594 0.171125 0.177295 0.187947 0.196520 0.198132 0.206454 0.218246 0.235680 0.237932 0.248878 0.252072 0.254731 0.261619 0.282446 0.286432 0.291017 0.302279 0.305577 0.311436 0.318117 0.324713 0.336158 0.345033 0.347577 0.351906 0.360938 0.371819 0.375339 0.383538 0.389741 0.396306 0.405949 0.408898 0.418452 0.432361 0.440355 0.444977 0.462679 0.466084 0.471779 0.487786 0.490062 0.495166 0.506764 0.510559 0.523171 0.542287 0.551398 0.553860 0.586333 0.591339 0.613661 0.619289 0.630795 0.655670 0.663240 0.680489 0.707105 0.735502 0.747408 0.761075 0.771046 0.776640 0.789415 0.802987 0.815305 0.816780 0.823183 0.846884 0.860407 0.872875 0.882222 0.885602 0.894992 0.913794 0.918954 0.929076 0.939174 0.955751 0.972663 0.979454 0.993899 1.011061 1.047974 1.075171 1.087407 1.113195 1.129069 1.149150 1.161642 1.183083 1.186550 1.234943 1.267718 1.306488 1.353689 1.376262 1.419549 1.459505 1.523818 1.623170 1.669999 1.697336 1.788972 1.934942 22.252290 22.374911 22.428886 22.442956 22.497885 22.543286 22.555429 22.606030 22.638296 22.655615 22.685930 22.753873 31.432649 31.442660 31.506434 41.510266 41.523724 41.537062 41.555977 52.982219 37.167895 29.115901 29.116932 29.117555 29.117689 22.043246 22.044170 22.045581 15.958625 15.956211 15.957233 15.957542 15.957066 15.955174 15.957164 15.953677 15.955377 15.954515 15.953150 15.954244 3.669829 2.233089 2.461617 2.629182 2.523543 2.270105 2.043979 2.138865 1.649131 1.675111 1.751023 1.715619 1.902477 1.578747 1.682362 1.650555 1.648747 1.894498 1.635622 1.403695 1.500438 1.637511 1.809795 1.667752 1.505218 1.747059 1.579993 1.519653 1.449105 1.572788 1.854501 1.881956 2.072270 1.987346 2.132195 1.656893 2.005404 1.859475 1.621090 1.995082 1.547236 2.702180 2.076222 1.982942 2.000085 1.840025 2.071818 1.875111 2.006153 2.368636 2.255364 2.087734 2.111785 1.585617 1.862787 2.180468 2.349174 2.232193 1.734082 2.372283 1.512582 1.607364 1.879606 1.592211 1.742591 1.630620 1.558015 1.457958 1.460672 1.592336 1.614271 1.501147 1.751040 1.954167 1.566782 1.901693 2.092794 2.039684 1.678587 1.777711 1.879519 2.018476 1.543734 1.808319 1.713507 1.370764 1.426396 1.581630 1.705741 1.460730 1.611162 1.564248 1.891578 1.642370 1.679943 1.786782 1.883715 1.756587 2.668480 1.884434 2.103551 2.179340 2.090276 1.986026 1.928889 1.787085 1.994407 2.469929 2.016082 2.364246 2.109623 2.231041 2.626058 2.612557 2.538305 3.070926 2.343004 2.838409 1.910489 2.101624 2.057489 2.219963 2.190402 2.012019 2.529324 2.722139 2.559310 2.112013 2.097377 2.364312 2.246293 2.565799 2.377751 2.514251 2.512410 2.627298 2.638374 2.815610 2.710602 2.817638 2.738626 2.683894 2.844535 2.719605 2.837231 2.895819 2.827705 2.829397 3.309598 2.942449 3.037862 2.892913 2.950029 2.886066 2.990405 2.933675 2.996619 2.853176 2.963458 2.904532 2.723903 2.910026 2.895062 2.890967 2.786949 2.907305 2.898325 3.055356 2.956547 3.214440 3.300478 3.095888 3.124079 3.986434 3.808978 5.087301 5.141145 5.104839 5.514795 6.381685 57.407249 57.396298 57.408940 57.399562 57.404027 57.407936 57.402160 57.400734 57.398746 57.396882 57.394472 57.384824 80.074282 80.073231 80.075720 105.846756 105.842909 105.843971 105.841570 135.434526 1.022531541352D+03 PT5772.400S 2017-04-12T16:46:51.000+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 F O O O O N N N C C C C C C C C C C C C H H H H H H H H H H -0.168654 -0.206679 -0.182004 -0.206057 -0.188368 -0.447764 -0.369555 -0.614783 0.118738 -0.545173 0.410146 -0.147980 0.135596 0.117820 0.133640 -0.559782 0.154024 -0.332095 0.319313 -0.376488 0.269245 0.236121 0.301953 0.328094 0.361342 0.266926 0.270202 0.262709 0.343642 0.315869 0.00000 -14.07284 -14.05958 -14.03584 -10.06349 -10.04706 -10.02257 -10.00756 -10.00413 -9.99593 -9.98956 -9.95446 -9.94108 -9.93979 -9.93947 -9.93735 -1.11259 -1.01128 -1.00157 -0.98583 -0.96044 -0.92345 -0.85774 -0.84510 -0.81307 -0.76891 -0.72716 -0.70907 -0.66562 -0.63170 -0.62015 -0.60600 -0.58263 -0.56267 -0.53576 -0.52035 -0.51118 -0.49990 -0.49134 -0.48296 -0.46721 -0.45841 -0.44270 -0.43275 -0.42268 -0.41551 -0.40586 -0.40286 -0.39718 -0.38865 -0.38436 -0.37434 -0.37048 -0.36812 -0.36533 -0.35087 -0.34275 -0.32700 -0.31582 -0.29441 -0.27181 -0.27006 -0.25699 -0.24840 -0.24496 -0.23840 -0.22100 -0.21578 -0.08357 -0.07433 -0.05189 -0.03802 -0.01239 0.02031 0.03221 0.03549 0.05331 0.06409 0.06560 0.07937 0.08738 0.10061 0.10233 0.10331 0.11835 0.12412 0.13551 0.14249 0.14259 0.14944 0.16459 0.17113 0.17730 0.18795 0.19652 0.19813 0.20645 0.21825 0.23568 0.23793 0.24888 0.25207 0.25473 0.26162 0.28245 0.28643 0.29102 0.30228 0.30558 0.31144 0.31812 0.32471 0.33616 0.34503 0.34758 0.35191 0.36094 0.37182 0.37534 0.38354 0.38974 0.39631 0.40595 0.40890 0.41845 0.43236 0.44035 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13099 0.86132 1.02587 0.91750 1.10926 1.40857 1.39836 0.35316 0.48997 0.50716 1.13230 0.85939 0.93869 0.91901 1.04008 1.07389 1.32226 0.26933 0.28463 0.47567 1.13254 0.85913 0.97831 0.85039 1.08438 1.22144 1.06783 0.36120 0.41511 0.23293 1.13253 0.85917 0.97862 0.84093 1.04959 1.11086 1.21783 0.32431 0.32237 0.37783 1.13253 0.85918 0.97450 0.85614 1.24565 1.08913 1.04071 0.39667 0.27916 0.38223 1.15909 0.83114 0.81152 0.76448 1.11098 1.02888 0.99059 0.33013 0.21490 0.19853 1.15917 0.83107 0.83066 0.71792 1.09030 1.04339 0.98870 0.33107 0.24728 0.16320 1.15913 0.83129 0.82842 0.72240 0.99886 0.98270 1.16268 0.21832 0.18229 0.52163 1.17434 0.81379 0.72520 0.59654 0.87697 0.88079 0.81298 0.05009 -0.02819 -0.01635 1.17425 0.81414 0.72312 0.66030 0.83984 0.94118 0.89860 0.04666 0.25568 0.16044 1.17430 0.81391 0.74384 0.39628 0.91221 0.87217 0.83054 -0.20702 -0.15692 0.24652 1.17442 0.81392 0.74698 0.59032 0.88605 0.70219 0.97308 0.05467 0.01387 0.16247 1.17455 0.81402 0.78905 0.25283 0.77393 0.81917 0.88605 0.11249 0.10278 0.09918 1.17440 0.81385 0.76724 0.35993 0.76069 0.95251 0.83269 0.04971 -0.06917 0.17187 1.17448 0.81434 0.79086 0.12845 0.81673 0.84553 0.83602 0.12355 0.13898 0.17192 1.17430 0.81402 0.74534 0.59111 0.92851 0.92137 0.79538 0.16230 0.15859 0.24202 1.17455 0.81405 0.79120 0.24494 0.89414 0.84928 0.73519 0.14157 0.03265 0.16021 1.17433 0.81408 0.74946 0.55114 0.92784 0.91256 0.79059 0.07203 0.10780 0.24201 1.17449 0.81398 0.77652 0.32205 0.69011 0.95072 0.85651 -0.00078 -0.09353 0.18030 1.17435 0.81413 0.75118 0.56122 0.90920 0.93640 0.78243 0.05943 0.14142 0.23579 0.50885 0.24770 0.50513 0.21282 0.50379 0.18712 0.48533 0.18586 0.48020 0.16466 0.50751 0.21500 0.51064 0.23539 0.50875 0.22782 0.48716 0.17343 0.48188 0.15830 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 F O O O O N N N C C C C C C C C C C C C H H H H H H H H H H -0.202177 -0.315241 -0.203259 -0.214061 -0.255897 -0.440248 -0.402751 -0.607712 0.113834 -0.514209 0.374179 -0.117995 0.175947 0.186280 0.159142 -0.532941 0.162224 -0.341845 0.329626 -0.365539 0.243442 0.282047 0.309098 0.328806 0.355135 0.277492 0.253966 0.263430 0.339409 0.359819 0.00000 6.79070696e-01 1.64425282e+00 -3.33502456e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7260 4.1793 -0.8477 4.6004 -126.3076 -115.0484 -118.4450 13.8078 -5.3713 -4.3655 -6.3739 4.8852 1.4887 13.8078 -5.3713 -4.3655 41.8775 133.8348 -35.5347 19.7272 98.4191 15.9213 -5.0922 31.3670 48.7731 25.3897 -3466.0394 -2698.9802 -546.2946 430.3390 -121.2919 -52.1287 -281.4319 -89.0108 -120.5897 -1190.5152 -686.4045 -607.7207 -121.0147 -153.5178 -14.2785 0 -1027.1117154 5.087E-9 5.68E-5 -4.7388428,3.6320588,1.106784,10.2657349,-3.9934338,-3.245662 C01[X(C12H10F1N3O4)] 0.6790707 1.6442528 -0.3335025 @ 0.000061802 -0.000006697 -0.000003928 -0.000093603 0.000214190 -0.000048496 -0.000016933 0.000035108 -0.000041763 -0.000004831 0.000075723 0.000036496 0.000015686 0.000009688 0.000004053 -0.000021747 -0.000006899 -0.000045517 -0.000016087 0.000090200 -0.000004419 0.000047716 -0.000013426 0.000065359 0.000036526 0.000107948 0.000010725 -0.000027500 0.000067695 0.000094656 0.000007970 -0.000046099 0.000002970 0.000140302 -0.000279857 -0.000026591 -0.000013850 -0.000081257 0.000080892 -0.000047338 -0.000007321 0.000020614 0.000019018 -0.000152674 -0.000038581 0.000023717 -0.000011542 0.000001896 -0.000084431 -0.000065108 -0.000043376 0.000048511 -0.000010671 0.000004168 -0.000091988 0.000045653 -0.000003594 0.000002846 -0.000003773 -0.000009894 0.000000898 -0.000015034 -0.000005802 0.000019096 -0.000006482 -0.000014330 -0.000004654 0.000021928 -0.000010782 -0.000006976 0.000007456 0.000010662 -0.000005264 0.000008238 -0.000012325 -0.000011248 0.000011939 0.000000903 -0.000006521 0.000005407 0.000003744 0.000005726 0.000005454 0.000003964 -0.000003347 0.000004639 0.000004157 0.000026505 -0.000004426 -0.000035860 269.1445031999998 AuxInfo=1/0/N:20,18,16,10,19,11,14,12,17,13,15,9,1,8,7,6,5,3,4,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:30FOO1O1O1NNNCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s6;s9;s9;s2s10;s3s7s9;s2s11;s4s6s7;s11;s5s8s12;s14;s1s16;s18s19;s10;s10;s12;s6;s7;s16;s18;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000003349 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H10FN3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.1445031999998 0 1 AuxInfo=1/0/N:20,18,16,10,19,11,14,12,17,13,15,9,1,8,7,6,5,3,4,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:30FOO1O1O1NNNCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s6;s9;s9;s2s10;s3s7s9;s2s11;s4s6s7;s11;s5s8s12;s14;s1s16;s18s19;s10;s10;s12;s6;s7;s16;s18;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30823.inp" -scrdir="/scratch/" chk=000003349-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 000003349 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 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 2 2 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 (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| 0.000331 0.000081 0.043610 0.014548 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.301521e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1567.8607997104 220 520 220 72 72 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 30 30 30 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 0 269.1445031999998 AuxInfo=1/0/N:20,18,16,10,19,11,14,12,17,13,15,9,1,8,7,6,5,3,4,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:30FOO1O1O1NNNCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s6;s9;s9;s2s10;s3s7s9;s2s11;s4s6s7;s11;s5s8s12;s14;s1s16;s18s19;s10;s10;s12;s6;s7;s16;s18;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.598301 0.000000 6.021010 3.820531 0.000000 6.406757 6.597034 4.715161 0.000000 8.833716 3.640470 4.739425 7.099831 0.000000 5.154140 4.307840 3.572232 2.383621 5.352999 0.000000 5.921683 5.114025 2.371332 2.394739 5.760018 2.240593 0.000000 8.173892 2.615457 5.433071 8.234393 2.337611 6.065388 6.814057 0.000000 4.978863 2.985202 2.526915 3.621348 4.409834 1.472859 2.371654 4.888556 0.000000 6.197730 2.490874 3.133736 4.610398 2.947695 2.512223 3.456888 3.624712 1.555319 0.000000 3.711678 2.491529 3.139497 4.652564 5.171197 2.508596 3.473995 4.944031 1.534137 2.526591 0.000000 6.463318 1.486911 3.128634 5.958952 2.432581 3.851967 4.380575 2.463308 2.536659 1.536006 2.868219 0.000000 5.543823 3.836487 1.252692 3.558384 4.807626 2.349336 1.392157 5.600765 1.572153 2.559917 2.558026 3.145630 0.000000 4.194129 1.407109 3.692358 6.010838 4.828445 3.760538 4.665426 4.006817 2.569963 2.836333 1.421901 2.459891 3.507011 0.000000 5.751764 5.392747 3.572820 1.250326 6.081804 1.389579 1.435296 7.096566 2.407984 3.491704 3.518931 4.762874 2.364275 4.843901 0.000000 2.416234 3.756927 3.943576 4.635029 6.578036 2.932836 3.831554 6.290405 2.562888 3.835061 1.415770 4.279826 3.293980 2.441015 3.711148 0.000000 7.874635 2.457478 4.396534 7.075408 1.266159 5.050671 5.632814 1.373159 3.912650 2.539904 4.332673 1.538967 4.495738 3.747077 5.955634 5.743938 0.000000 3.698902 2.389080 4.802262 7.088587 6.021096 4.917861 5.826432 4.771519 3.874130 4.234193 2.466838 3.731480 4.720877 1.414701 5.981580 2.826663 4.842338 0.000000 1.409239 4.189349 4.973497 5.957733 7.465383 4.299107 5.166184 6.769967 3.842545 4.928920 2.430534 5.084409 4.541643 2.784893 5.093695 1.399689 6.478556 2.414034 0.000000 2.422802 3.693399 5.366291 7.078922 7.261989 5.149619 6.049322 6.153982 4.387700 5.123667 2.853573 4.900913 5.160314 2.447315 6.098945 2.462592 6.135587 1.406757 1.407264 0.000000 6.283891 2.732168 4.196118 4.907148 3.241058 2.725615 4.236022 3.645347 2.183515 1.106679 2.853017 2.173997 3.506582 3.054351 3.923941 4.049158 2.801848 4.320610 5.043856 5.188023 0.000000 7.126368 3.431270 3.256992 4.474042 2.633926 2.822691 3.368806 4.016650 2.207233 1.102479 3.488559 2.158173 2.716275 3.895757 3.467374 4.721110 2.729097 5.304125 5.908465 6.183431 1.787605 0.000000 6.612339 2.105900 2.346192 6.014083 2.814293 4.146690 4.085330 3.099853 2.750838 2.175373 3.136034 1.108153 2.765089 2.852808 4.792087 4.458135 2.163618 4.055678 5.276904 5.148020 3.090272 2.522185 0.000000 5.239625 4.636172 4.540717 2.711709 5.701327 1.018658 3.215770 6.294361 2.209095 2.921499 2.932099 4.321281 3.343474 4.075163 2.109488 3.221824 5.385086 5.126228 4.461146 5.299116 2.729733 3.290805 4.819291 0.000000 6.563847 5.975553 2.735710 2.714782 6.413648 3.213269 1.020665 7.598688 3.364985 4.369039 4.395698 5.186178 2.143016 5.550433 2.156896 4.647850 6.383421 6.665083 5.920533 6.836821 5.198953 4.149473 4.739006 4.147825 0.000000 2.637541 4.668137 4.143180 3.845787 7.113992 2.642504 3.422504 7.113391 2.781301 4.236451 2.187294 4.951616 3.303165 3.442167 3.114623 1.094363 6.422079 3.920720 2.164415 3.444758 4.468800 4.957056 5.072725 2.933601 4.158146 0.000000 4.597577 2.570555 5.482521 8.093411 6.122745 5.862043 6.745715 4.506339 4.734393 4.822324 3.446701 4.037555 5.551570 2.165163 6.958463 3.919952 4.875641 1.093558 3.417168 2.180394 4.862426 5.866684 4.380270 6.049512 7.572086 5.014129 0.000000 2.650801 4.575496 6.355151 8.072769 8.199177 6.206454 7.087057 6.898263 5.480776 6.184641 3.946645 5.875073 6.214612 3.447925 7.135211 3.445077 7.028245 2.187499 2.174083 1.093307 6.204776 7.253366 6.109762 6.307953 7.839636 4.333253 2.540636 0.000000 9.161269 3.627937 6.317106 9.055699 2.592639 6.938923 7.685578 1.019092 5.822885 4.470688 5.946833 3.405386 6.509095 5.012370 7.952496 7.294013 2.070085 5.716168 7.761731 7.104423 4.416456 4.716579 3.980432 7.125692 8.444346 8.106194 5.360441 7.802610 0.000000 7.529935 2.140038 5.484436 8.366199 3.235671 6.091251 6.928592 1.020234 4.860168 3.823366 4.597436 2.589982 5.656877 3.454905 7.197234 5.849504 2.077742 3.981974 6.142553 5.379021 3.803526 4.449914 3.234465 6.295619 7.750289 6.767295 3.584452 6.039698 1.776173 0.000000 C12H10FN3O4 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 0 269.1445031999998 AuxInfo=1/0/N:20,18,16,10,19,11,14,12,17,13,15,9,1,8,7,6,5,3,4,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:30FOO1O1O1NNNCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s6;s9;s9;s2s10;s3s7s9;s2s11;s4s6s7;s11;s5s8s12;s14;s1s16;s18s19;s10;s10;s12;s6;s7;s16;s18;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3940525 0.3076526 0.1946054 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= 9870 NPrTT= 51810 LenC2= 8814 LenP2D= 29333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.65D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 213 213 213 213 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1026.70267743658 -1026.27721089966 0.425466536919 -1026.84409428255 -0.566883382886 -1027.09849658237 -0.254402299819 -1027.10453515930 -0.006038576927 -1027.11019970459 -0.005664545296 -1027.11148911936 -0.001289414765 -1027.11158300865 -0.000093889296 -1027.11161189183 -0.000028883173 -1027.11161649463 -0.000004602803 -1027.11171892961 -0.000102434984 -1027.11171751078 0.000001418832 -1027.11171939743 -0.000001886648 -1027.11171937465 0.000000022783 -1027.11171941789 -0.000000043246 -1027.11171942192 -0.000000004029 -1027.11171942197 -0.000000000045 -1027.11171942200 -0.000000000036 -1027.11171942199 0.000000000017 -1027.11171942 19 1.022531505975e+03 -5.540306590796e+03 1.922802565689e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906106. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.15D-14 1.08D-09 XBig12= 3.51D+02 8.60D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.15D-14 1.08D-09 XBig12= 1.40D+02 3.03D+00. 90 vectors produced by pass 2 Test12= 1.15D-14 1.08D-09 XBig12= 7.20D-01 8.76D-02. 90 vectors produced by pass 3 Test12= 1.15D-14 1.08D-09 XBig12= 6.54D-04 2.82D-03. 82 vectors produced by pass 4 Test12= 1.15D-14 1.08D-09 XBig12= 2.11D-07 3.02D-05. 18 vectors produced by pass 5 Test12= 1.15D-14 1.08D-09 XBig12= 2.17D-11 5.49D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.08D-09 XBig12= 6.32D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 463 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.457 7.652 188.893 -5.950 -5.001 99.372 332.229 28.931 365.152 -28.495 -22.262 185.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2282.800S 2017-04-12T16:56:30.000+02:00 -24.28422 -18.82250 -18.78329 -18.76913 -18.74909 -14.07284 -14.05959 -14.03584 -10.06350 -10.04706 -10.02258 -10.00756 -10.00413 -9.99593 -9.98956 -9.95446 -9.94108 -9.93979 -9.93947 -9.93735 -1.11259 -1.01128 -1.00158 -0.98584 -0.96044 -0.92345 -0.85774 -0.84510 -0.81306 -0.76892 -0.72716 -0.70907 -0.66562 -0.63170 -0.62015 -0.60600 -0.58263 -0.56267 -0.53576 -0.52035 -0.51118 -0.49990 -0.49134 -0.48297 -0.46721 -0.45842 -0.44270 -0.43276 -0.42268 -0.41552 -0.40586 -0.40286 -0.39718 -0.38865 -0.38436 -0.37434 -0.37048 -0.36812 -0.36533 -0.35087 -0.34275 -0.32700 -0.31583 -0.29441 -0.27181 -0.27006 -0.25699 -0.24841 -0.24496 -0.23840 -0.22100 -0.21578 -0.08357 -0.07433 -0.05189 -0.03802 -0.01240 0.02031 0.03221 0.03550 0.05331 0.06409 0.06560 0.07937 0.08737 0.10061 0.10233 0.10331 0.11834 0.12413 0.13551 0.14248 0.14258 0.14943 0.16459 0.17114 0.17729 0.18795 0.19650 0.19814 0.20645 0.21823 0.23565 0.23794 0.24884 0.25203 0.25473 0.26159 0.28243 0.28645 0.29102 0.30227 0.30556 0.31143 0.31811 0.32471 0.33617 0.34503 0.34758 0.35191 0.36094 0.37182 0.37533 0.38359 0.38976 0.39632 0.40594 0.40890 0.41848 0.43234 0.44036 0.44498 0.46268 0.46607 0.47178 0.48779 0.49006 0.49517 0.50678 0.51056 0.52318 0.54230 0.55138 0.55387 0.58633 0.59135 0.61367 0.61931 0.63080 0.65566 0.66324 0.68048 0.70709 0.73552 0.74742 0.76108 0.77104 0.77663 0.78941 0.80299 0.81532 0.81676 0.82318 0.84689 0.86041 0.87287 0.88223 0.88561 0.89500 0.91382 0.91896 0.92907 0.93917 0.95576 0.97267 0.97944 0.99388 1.01105 1.04797 1.07518 1.08742 1.11317 1.12907 1.14914 1.16162 1.18307 1.18654 1.23492 1.26773 1.30648 1.35367 1.37626 1.41955 1.45951 1.52378 1.62318 1.66999 1.69734 1.78897 1.93494 22.25229 22.37491 22.42888 22.44295 22.49788 22.54328 22.55543 22.60603 22.63830 22.65561 22.68593 22.75387 31.43265 31.44266 31.50643 41.51026 41.52372 41.53706 41.55597 52.98222 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 F O O O O N N N C C C C C C C C C C C C H H H H H H H H H H -0.202161 -0.315197 -0.203323 -0.214057 -0.255862 -0.440159 -0.402777 -0.607705 0.113770 -0.514306 0.374211 -0.118055 0.176111 0.186299 0.159009 -0.532817 0.162243 -0.341845 0.329513 -0.365572 0.243443 0.282058 0.309073 0.328820 0.355147 0.277506 0.253953 0.263433 0.339411 0.359836 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 F O O O O N N N C C C C C C C C C C C C -0.202161 -0.315197 -0.203323 -0.214057 -0.255862 -0.111339 -0.047630 0.091542 0.113770 0.011196 0.374211 0.191018 0.176111 0.186299 0.159009 -0.255312 0.162243 -0.087892 0.329513 -0.102139 0.00000 -5.51329441e-01 -1.62941384e+00 -5.62939242e-01 1.81456630e+02 7.65234255e+00 1.88893416e+02 -5.95021593e+00 -5.00074029e+00 9.93721527e+01 -7.7500 -5.7250 -3.1567 -0.0006 -0.0005 0.0005 40.9504 49.9557 51.8529 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.9455 49.9429 51.8277 79.9903 88.3237 130.2654 152.9723 156.6821 205.7346 244.2299 251.4279 266.6362 295.8136 345.1953 363.0544 383.1328 401.6511 429.2961 456.3791 477.4435 495.6136 505.5499 527.4025 549.4111 574.6380 601.6286 603.9792 620.3864 634.3158 652.3028 671.5701 691.4324 705.1685 715.4617 728.4368 755.4696 763.6241 802.5860 820.5865 879.4257 885.5773 922.7234 932.5551 943.0703 966.6329 1033.7355 1059.4336 1069.3968 1088.3323 1116.9274 1134.3020 1143.0264 1180.6780 1190.6062 1221.6288 1240.4347 1256.8707 1279.2677 1306.3946 1316.3955 1320.8579 1343.0494 1365.5531 1373.3826 1388.5847 1417.9725 1454.8685 1473.0523 1572.0964 1593.3262 1623.2010 1646.3397 1677.9832 1726.8142 3000.2679 3014.2132 3094.1033 3162.6886 3165.0324 3186.2023 3511.2042 3583.6302 3600.2186 3669.7996 8.7388 6.4146 8.2720 6.7129 6.6893 7.2642 7.7523 8.0908 5.1324 5.3107 6.6744 7.8234 5.4448 7.5437 6.0356 7.8070 3.8166 4.1089 2.7893 4.0669 3.8250 1.5174 3.7485 3.9831 4.2186 4.1701 1.7507 4.4862 1.1342 1.3166 4.3239 3.6946 7.0720 4.3814 5.8508 5.0692 5.5022 3.7543 1.5107 2.5802 2.1003 3.3407 3.5830 1.3438 3.3679 2.8423 2.5879 3.1297 2.9921 1.7811 2.3302 2.0154 2.3639 3.2209 2.4396 2.1604 1.5605 1.5298 3.3856 2.3245 1.3255 1.5080 3.7592 1.7553 7.6216 4.4458 1.1004 2.9450 1.3526 8.2185 7.2003 5.3698 8.6947 9.2604 1.0798 1.0674 1.1002 1.0917 1.0892 1.0977 1.0443 1.0803 1.0802 1.1050 0.0086 0.0094 0.0131 0.0253 0.0307 0.0726 0.1069 0.1170 0.1280 0.1866 0.2486 0.3277 0.2807 0.5296 0.4687 0.6752 0.3628 0.4462 0.3423 0.5462 0.5536 0.2285 0.6143 0.7084 0.8207 0.8893 0.3763 1.0173 0.2689 0.3301 1.1490 1.0407 2.0719 1.3214 1.8292 1.7046 1.8904 1.4248 0.5993 1.1757 0.9705 1.6758 1.8359 0.7042 1.8541 1.7896 1.7114 2.1088 2.0881 1.3092 1.7664 1.5514 1.9415 2.6901 2.1451 1.9585 1.4524 1.4751 3.4044 2.3733 1.3626 1.6026 4.1301 1.9507 8.6584 5.2667 1.3723 3.7651 1.9696 12.2928 11.1776 8.5753 14.4238 16.2693 5.7267 5.7138 6.2055 6.4339 6.4286 6.5655 7.5853 8.1740 8.2493 8.7677 5.0344 2.6061 1.8445 0.7776 0.9478 6.6864 3.7288 1.6014 1.8609 8.0101 3.5183 0.9456 1.3348 5.6564 0.6869 10.9406 13.5208 6.0881 21.4607 18.9218 12.1313 66.1386 7.5286 1.5333 8.9804 82.5879 92.8078 21.7343 100.5944 109.6882 23.3123 18.5047 32.4296 6.0649 42.0861 2.1706 39.4261 7.1374 50.7249 12.7003 12.6913 13.6195 49.5946 0.6573 30.0840 24.5273 33.8624 4.6729 9.0382 16.3336 15.3093 29.6718 107.2278 146.5995 34.8093 15.7028 23.1206 47.7153 214.6543 46.0580 27.8727 20.0754 77.8469 10.9881 15.1560 48.6583 6.4157 245.2228 149.0700 0.2754 7.9784 277.0575 476.8165 484.3877 12.6018 8.8804 3.7981 2.0210 2.0831 2.0114 41.2920 88.7589 45.1566 68.9733 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.02 0.04 0.28 -0.01 -0.04 -0.24 0.06 0.01 -0.01 -0.04 -0.01 -0.11 -0.03 0.04 0.46 -0.02 -0.03 -0.04 0.01 0.01 -0.07 -0.01 0.07 -0.21 -0.01 -0.01 -0.02 -0.02 0.01 0.03 -0.01 -0.02 -0.02 0.02 -0.06 -0.02 0.03 0.00 -0.03 0.00 -0.04 -0.15 -0.02 -0.01 -0.08 0.00 0.01 0.12 -0.01 0.02 0.10 0.00 -0.03 -0.17 0.01 0.01 0.11 0.01 -0.01 -0.04 -0.06 0.09 0.01 -0.02 0.01 0.11 0.11 -0.18 0.00 -0.03 -0.05 -0.04 0.01 0.03 -0.08 0.00 0.02 0.23 0.01 -0.05 -0.28 0.02 -0.01 -0.05 -0.02 0.12 -0.15 0.00 0.06 -0.45 0.02 0.11 0.13 -0.01 -0.03 -0.16 -0.11 0.05 -0.04 0.20 -0.13 0.06 0.00 -0.02 -0.08 -0.03 0.02 -0.02 0.07 -0.06 0.02 -0.11 -0.05 0.37 -0.05 0.02 -0.03 -0.04 0.01 -0.03 -0.03 0.02 -0.03 0.00 -0.03 -0.05 -0.04 0.01 -0.02 -0.01 0.00 -0.12 0.09 -0.07 0.02 -0.02 0.06 0.05 -0.03 -0.03 0.06 0.02 0.00 -0.16 0.01 0.07 0.03 0.03 0.04 -0.09 -0.05 0.04 -0.04 -0.06 0.00 0.00 0.07 -0.10 -0.04 0.01 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