Gaussian 09 GINC-KIMIK2064 CBGUSER 000145719 EM64L-G09RevD.01 21-Jul-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 283.25870319999984 0 1 AuxInfo=1/0/N:16,17,19,21,6,13,15,20,14,7,5,12,18,9,8,11,10,2,4,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40SFNNCCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s6;s3;s3;s1s8;s1s9;s8;s9;s10;s11;s4;s4;s2s12;s13;s14s18;s15s19;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30155.inp" -scrdir="/scratch/" chk=000145719.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 000145719 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 32 19 14 14 12 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 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 21 10 11 18 5 8 9 7 16 17 6 22 23 7 24 25 26 27 10 12 11 13 14 15 18 28 19 29 20 30 21 31 32 33 34 35 36 37 20 21 38 39 40 1.7816 1.7818 1.3397 1.4686 1.4178 1.4179 1.4578 1.464 1.464 1.5283 1.0964 1.0895 1.5318 1.0964 1.0955 1.0984 1.0968 1.409 1.4121 1.409 1.4121 1.4063 1.4062 1.3975 1.0859 1.3975 1.0846 1.3908 1.0882 1.3909 1.0882 1.0968 1.0962 1.0939 1.0958 1.0961 1.0956 1.3866 1.3866 1.0862 1.0856 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 5 5 8 7 7 16 3 3 3 6 6 22 5 5 5 7 7 24 4 4 4 6 6 26 3 3 10 3 3 11 1 1 8 1 1 9 8 8 18 9 9 19 10 10 20 11 11 21 4 4 4 32 32 33 4 4 4 35 35 36 2 2 12 13 13 21 14 14 18 15 15 19 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 8 9 9 16 17 17 6 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 10 12 12 11 13 13 8 14 14 9 15 15 18 28 28 19 29 29 20 30 30 21 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 20 20 21 38 38 18 39 39 19 40 40 101.8256 117.408 117.4128 125.1031 110.6247 110.6352 110.2734 110.7177 110.9304 115.3386 110.9333 105.4554 103.1309 114.5946 108.9175 110.9752 110.9177 106.9759 103.9309 111.9543 110.9075 109.9741 108.8192 108.8924 106.1016 121.0217 121.9739 116.9833 121.0249 121.979 116.9751 122.4279 116.7646 120.7869 122.4188 116.7667 120.7938 121.9843 122.0864 115.9208 121.9884 123.0731 114.8359 120.7414 120.8298 118.4287 120.7415 120.834 118.4245 110.22 112.3681 112.1119 107.7083 105.1162 108.9748 110.5213 112.1821 110.5911 108.4172 106.5009 108.4288 119.9471 120.0682 119.9838 119.986 119.9549 120.0536 119.5086 120.2316 120.2592 119.5036 120.2114 120.284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 11 11 10 10 8 8 8 9 9 9 5 5 9 9 5 5 8 8 16 16 16 17 17 17 7 7 7 17 17 17 7 7 7 16 16 16 3 3 3 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 3 3 12 12 3 3 10 10 3 3 13 13 3 3 11 11 1 1 8 8 1 1 9 9 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 2 2 12 12 13 13 38 38 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 10 10 11 11 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 8 14 9 15 6 22 23 6 22 23 10 12 10 12 11 13 11 13 6 26 27 6 26 27 32 33 34 32 33 34 35 36 37 35 36 37 7 24 25 7 24 25 7 24 25 4 26 27 4 26 27 4 26 27 1 14 1 14 18 28 18 28 1 15 1 15 19 29 19 29 20 30 20 30 21 31 21 31 2 20 2 20 21 38 21 38 18 39 18 39 19 40 19 40 14 39 14 39 15 40 15 40 18.5064 -163.132 -18.5087 163.1383 -66.2734 57.3427 174.1008 116.7358 -119.6482 -2.8901 162.2919 -19.4272 -20.9734 157.3075 -162.2962 19.425 20.9693 -157.3095 -62.6925 59.0638 176.1118 174.8047 -63.439 53.609 -174.4108 -54.2722 68.8702 -51.697 68.4416 -168.416 -59.5523 61.5736 -177.2366 177.7402 -61.134 60.0558 -57.6923 177.4223 63.5973 178.6933 53.8078 -60.0172 67.7086 -57.1769 -171.0019 -57.9887 179.0639 63.8296 65.8365 -57.111 -172.3453 178.5521 55.6047 -59.6296 -2.0546 179.6482 179.5818 1.2846 -179.4012 -0.508 -1.0543 177.8388 2.0609 -179.6509 -179.5773 -1.2891 179.4175 3.2932 1.0725 -175.0518 -179.1376 0.8932 -0.7473 179.2835 179.1272 -0.9292 0.7457 -179.3107 179.9131 0.2589 0.9557 -178.6984 -0.2846 -179.4293 176.137 -3.0076 -0.093 -179.8054 179.8769 0.1645 0.0877 179.7041 -179.8572 -0.2408 -179.3192 0.3931 0.3346 -179.9531 -0.316 -179.9321 178.8279 -0.7882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 240 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 40 40 40 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= 14196 NPrTT= 71373 LenC2= 12723 LenP2D= 40488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.10D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00369 0.00430 0.00812 0.00846 0.00948 0.01287 0.01384 0.01716 0.01719 0.01786 0.01911 0.01935 0.02008 0.02041 0.02062 0.02072 0.02097 0.02111 0.02151 0.02191 0.02193 0.02211 0.02237 0.02239 0.02241 0.02488 0.03605 0.04220 0.04836 0.04852 0.05548 0.05618 0.07063 0.07075 0.07435 0.07527 0.08106 0.09382 0.09516 0.12024 0.12879 0.13060 0.15597 0.15883 0.15944 0.15997 0.15999 0.15999 0.16000 0.16000 0.16003 0.16007 0.16038 0.16067 0.16165 0.17790 0.18540 0.20448 0.21307 0.21994 0.22097 0.22232 0.22620 0.22682 0.23467 0.23732 0.23947 0.24527 0.24980 0.25477 0.26453 0.26788 0.29434 0.30033 0.32167 0.33842 0.33993 0.34030 0.34070 0.34091 0.34113 0.34154 0.34163 0.34291 0.34386 0.34600 0.34969 0.35017 0.35038 0.35253 0.35321 0.35384 0.35519 0.35624 0.36408 0.36521 0.36819 0.38033 0.39433 0.40381 0.41221 0.41410 0.42858 0.43391 0.44353 0.45214 0.45567 0.46192 0.47013 0.47173 0.48470 0.50203 0.53642 RFO step: Lambda=-1.26935107D-06. 1 2 3 0.00209712 0.00000278 0.00000000 0.00000560 0.00000519 0.00000519 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.46737 3.47294 2.66825 2.80549 2.68828 2.70678 2.80456 2.79050 2.79290 2.92191 2.09833 2.08275 2.92105 2.09270 2.08962 2.11527 2.09001 2.69478 2.68651 2.68822 2.68589 2.66058 2.66114 2.65081 2.06369 2.66737 2.06679 2.67310 2.06811 2.67167 2.06959 2.08798 2.11677 2.08639 2.08638 2.11535 2.08864 2.65071 2.66933 2.07005 2.06475 2.06866 1.69449 2.08076 2.08752 2.08637 1.97311 1.96908 1.95341 1.95943 1.94637 1.87551 1.93869 1.85047 1.88826 1.94429 1.88457 1.94230 1.93025 1.90089 1.85986 1.96316 1.94916 1.88475 1.90709 1.88854 1.86757 2.10475 2.11783 2.06049 2.10199 2.12351 2.05753 2.06971 2.09333 2.11756 2.07241 2.09052 2.11892 2.07719 2.12457 2.08139 2.10795 2.09243 2.08275 2.10708 2.08372 2.09211 2.09509 2.08461 2.10337 1.91440 1.97178 1.92810 1.88517 1.87900 1.88253 1.91277 1.98023 1.91273 1.88854 1.88476 1.88227 2.05230 2.07115 2.15965 2.10436 2.08225 2.09642 2.04346 2.13039 2.10932 2.08160 2.09578 2.10577 0.66772 -2.54998 -0.64682 2.54971 -1.08080 1.10774 -3.10883 2.31624 -1.77840 0.28822 2.73274 -0.42503 -0.66413 2.46129 -2.71059 0.45076 0.68728 -2.43455 -1.33679 0.81494 2.86366 2.70782 -1.42363 0.62509 3.06087 -1.11819 0.99229 -0.97563 1.12850 -3.04421 -0.98056 1.13238 -3.04592 3.05382 -1.11643 0.98846 -1.14982 3.01060 0.97522 2.94063 0.81787 -1.21751 0.89323 -1.22953 3.01828 -1.05467 3.05346 1.02585 1.04134 -1.13372 3.12186 3.07963 0.90457 -1.12304 -0.11714 3.10167 3.04011 -0.02426 -3.13799 -0.00542 -0.01217 3.12039 0.07614 -3.12132 -3.08448 0.00125 -3.12847 0.02407 0.03240 -3.09825 -3.01848 0.09738 0.04487 -3.12246 3.05205 -0.07370 -0.03311 3.12433 -3.12501 0.03007 0.02538 -3.10272 -0.03454 3.12635 3.09617 -0.02613 -0.02713 3.11025 3.14033 -0.00548 0.03114 -3.11943 -3.12647 0.00614 -3.13826 0.00749 -0.01029 3.13546 0.00223 -3.13033 3.12437 -0.00819 0.00009 0.00011 0.00031 0.00013 0.00026 0.00010 0.00001 -0.00001 0.00003 0.00003 -0.00003 -0.00006 -0.00013 0.00004 -0.00007 0.00002 -0.00002 -0.00007 0.00006 -0.00005 -0.00003 0.00001 0.00004 -0.00002 -0.00003 0.00004 0.00001 0.00007 0.00003 0.00006 0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 0.00001 -0.00004 -0.00002 -0.00014 0.00005 0.00010 -0.00014 -0.00002 0.00002 0.00002 0.00008 0.00000 -0.00004 -0.00007 -0.00001 0.00003 0.00006 -0.00005 -0.00002 -0.00002 -0.00002 0.00005 -0.00009 0.00004 0.00000 0.00001 0.00004 0.00000 0.00004 0.00004 -0.00007 -0.00002 0.00010 -0.00008 0.00009 -0.00011 0.00002 0.00016 -0.00021 0.00006 0.00004 0.00001 -0.00005 0.00006 -0.00003 -0.00003 0.00008 -0.00006 -0.00001 0.00002 -0.00004 0.00003 -0.00006 0.00002 -0.00002 0.00001 0.00007 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00010 0.00004 0.00006 0.00002 -0.00007 0.00005 -0.00012 0.00006 0.00007 -0.00008 0.00002 0.00006 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 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-0.00108 -0.00129 -0.00126 -0.00090 -0.00111 0.00112 0.00024 0.00101 0.00012 -0.00007 -0.00069 0.00005 -0.00057 0.00026 0.00022 0.00029 0.00024 -0.00057 -0.00014 -0.00059 -0.00017 -0.00110 -0.00066 -0.00021 0.00023 0.00006 -0.00017 0.00009 -0.00014 0.00009 -0.00014 0.00070 0.00046 0.00061 0.00026 0.00019 -0.00016 0.00012 -0.00018 -0.00032 -0.00062 -0.00009 -0.00009 0.00014 0.00015 -0.00017 0.00012 0.00006 0.00035 -0.00026 -0.00027 0.00008 0.00008 0.00035 0.00052 0.00057 0.00034 0.00076 0.00035 0.00014 0.00003 0.00010 0.00008 -0.00006 -0.00017 -0.00042 0.00017 -0.00021 0.00011 -0.00005 -0.00019 0.00009 -0.00014 -0.00014 0.00003 0.00008 -0.00005 -0.00006 0.00011 0.00004 0.00020 0.00011 0.00021 0.00006 -0.00011 0.00023 0.00002 -0.00004 0.00020 -0.00001 -0.00001 -0.00004 0.00005 -0.00013 -0.00007 -0.00071 0.00010 0.00067 -0.00076 0.00024 0.00047 0.00034 0.00038 -0.00001 -0.00022 -0.00071 0.00011 0.00049 0.00017 -0.00084 0.00008 -0.00037 0.00004 0.00093 -0.00046 0.00019 -0.00023 -0.00006 0.00025 0.00035 0.00030 0.00003 -0.00032 -0.00020 0.00059 -0.00039 0.00050 -0.00049 0.00002 0.00086 -0.00110 0.00023 0.00022 0.00002 -0.00025 0.00029 -0.00015 -0.00014 0.00046 -0.00041 -0.00005 0.00016 -0.00034 0.00019 -0.00031 0.00003 -0.00020 0.00001 0.00082 -0.00030 0.00009 0.00005 -0.00013 -0.00009 0.00025 -0.00015 -0.00047 0.00019 0.00028 0.00014 -0.00050 0.00036 -0.00066 0.00031 0.00035 -0.00043 0.00003 0.00040 -0.00092 -0.00048 -0.00007 0.00024 -0.00131 -0.00197 -0.00152 -0.00128 -0.00194 -0.00148 -0.00112 -0.00053 -0.00094 -0.00035 -0.00005 -0.00019 -0.00014 -0.00028 -0.00091 -0.00118 -0.00079 -0.00200 -0.00227 -0.00188 -0.00265 -0.00284 -0.00335 -0.00151 -0.00169 -0.00220 0.00140 0.00138 0.00111 0.00037 0.00035 0.00009 0.00149 0.00240 0.00172 0.00177 0.00267 0.00200 0.00150 0.00240 0.00173 -0.00050 -0.00037 -0.00090 -0.00169 -0.00157 -0.00209 -0.00075 -0.00062 -0.00115 0.00130 0.00088 0.00072 0.00031 -0.00065 -0.00165 -0.00007 -0.00107 0.00040 0.00004 0.00054 0.00019 -0.00022 -0.00035 -0.00036 -0.00049 -0.00065 -0.00029 -0.00018 0.00018 -0.00034 -0.00074 -0.00004 -0.00044 0.00003 -0.00028 0.00100 0.00070 0.00038 0.00016 0.00051 0.00028 -0.00015 -0.00042 -0.00051 -0.00078 0.00005 -0.00002 0.00045 0.00038 0.00009 0.00035 0.00039 0.00065 -0.00023 -0.00015 -0.00001 0.00007 3.46772 3.47346 2.66882 2.80584 2.68903 2.70713 2.80470 2.79052 2.79300 2.92199 2.09827 2.08258 2.92063 2.09287 2.08941 2.11538 2.08996 2.69459 2.68660 2.68808 2.68575 2.66061 2.66122 2.65076 2.06364 2.66748 2.06683 2.67330 2.06822 2.67187 2.06965 2.08787 2.11700 2.08640 2.08635 2.11555 2.08863 2.65070 2.66928 2.07010 2.06462 2.06859 1.69377 2.08086 2.08819 2.08561 1.97335 1.96955 1.95375 1.95981 1.94635 1.87530 1.93798 1.85057 1.88874 1.94446 1.88372 1.94239 1.92989 1.90093 1.86079 1.96270 1.94934 1.88452 1.90703 1.88880 1.86792 2.10505 2.11786 2.06017 2.10179 2.12410 2.05714 2.07022 2.09283 2.11758 2.07326 2.08941 2.11915 2.07741 2.12459 2.08114 2.10824 2.09228 2.08261 2.10754 2.08331 2.09206 2.09525 2.08427 2.10356 1.91409 1.97181 1.92790 1.88519 1.87982 1.88223 1.91286 1.98028 1.91260 1.88844 1.88501 1.88211 2.05183 2.07134 2.15994 2.10450 2.08174 2.09679 2.04281 2.13070 2.10967 2.08117 2.09581 2.10617 0.66681 -2.55047 -0.64689 2.54995 -1.08211 1.10577 -3.11035 2.31497 -1.78034 0.28673 2.73162 -0.42555 -0.66507 2.46094 -2.71064 0.45058 0.68714 -2.43483 -1.33770 0.81376 2.86287 2.70582 -1.42590 0.62321 3.05821 -1.12103 0.98895 -0.97714 1.12681 -3.04641 -0.97916 1.13376 -3.04481 3.05419 -1.11608 0.98855 -1.14833 3.01299 0.97695 2.94240 0.82054 -1.21551 0.89473 -1.22713 3.02001 -1.05516 3.05308 1.02495 1.03965 -1.13529 3.11977 3.07888 0.90394 -1.12419 -0.11584 3.10255 3.04083 -0.02396 -3.13864 -0.00707 -0.01225 3.11932 0.07654 -3.12127 -3.08393 0.00144 -3.12869 0.02372 0.03204 -3.09873 -3.01912 0.09709 0.04469 -3.12228 3.05171 -0.07444 -0.03315 3.12389 -3.12498 0.02980 0.02638 -3.10203 -0.03416 3.12650 3.09668 -0.02585 -0.02728 3.10983 3.13982 -0.00626 0.03119 -3.11946 -3.12602 0.00652 -3.13818 0.00784 -0.00991 3.13611 0.00200 -3.13048 3.12436 -0.00812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000307 0.000052 0.008625 0.002097 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.758257e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 21 10 11 18 5 8 9 7 16 17 6 22 23 7 24 25 26 27 10 12 11 13 14 15 18 28 19 29 20 30 21 31 32 33 34 35 36 37 20 21 38 39 40 1.8349 1.8378 1.412 1.4846 1.4226 1.4324 1.4841 1.4767 1.4779 1.5462 1.1104 1.1021 1.5458 1.1074 1.1058 1.1194 1.106 1.426 1.4216 1.4225 1.4213 1.4079 1.4082 1.4027 1.0921 1.4115 1.0937 1.4145 1.0944 1.4138 1.0952 1.1049 1.1201 1.1041 1.1041 1.1194 1.1053 1.4027 1.4125 1.0954 1.0926 1.0947 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 5 5 8 7 7 16 3 3 3 6 6 22 5 5 5 7 7 24 4 4 4 6 6 26 3 3 10 3 3 11 1 1 8 1 1 9 8 8 18 9 9 19 10 10 20 11 11 21 4 4 4 32 32 33 4 4 4 35 35 36 2 2 12 13 13 21 14 14 18 15 15 19 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 8 9 9 16 17 17 6 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 10 12 12 11 13 13 8 14 14 9 15 15 18 28 28 19 29 29 20 30 30 21 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 20 20 21 38 38 18 39 39 19 40 40 97.0869 119.2188 119.6061 119.5401 113.0508 112.8201 111.922 112.267 111.5186 107.4589 111.0789 106.024 108.1892 111.3996 107.9777 111.2859 110.5952 108.9132 106.5619 112.4809 111.6784 107.9881 109.2682 108.2056 107.0039 120.5934 121.3429 118.0574 120.4349 121.6682 117.8876 118.5859 119.9387 121.3275 118.7401 119.7777 121.4051 119.0144 121.7288 119.2548 120.7766 119.8875 119.3329 120.7265 119.3882 119.8688 120.0398 119.4394 120.5145 109.6869 112.9749 110.4721 108.0125 107.6587 107.8609 109.5935 113.459 109.5916 108.2052 107.9887 107.8459 117.5883 118.6682 123.7391 120.5708 119.3039 120.1161 117.0818 122.0624 120.8554 119.2668 120.0795 120.6516 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 11 11 10 10 8 8 8 9 9 9 5 5 9 9 5 5 8 8 16 16 16 17 17 17 7 7 7 17 17 17 7 7 7 16 16 16 3 3 3 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 3 3 12 12 3 3 10 10 3 3 13 13 3 3 11 11 1 1 8 8 1 1 9 9 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 2 2 12 12 13 13 38 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 10 10 11 11 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 8 14 9 15 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.25870319999984 AuxInfo=1/0/N:16,17,19,21,6,13,15,20,14,7,5,12,18,9,8,11,10,2,4,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40SFNNCCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s6;s3;s3;s1s8;s1s9;s8;s9;s10;s11;s4;s4;s2s12;s13;s14s18;s15s19;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.911051 0.000000 3.108859 4.844835 0.000000 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4.640039 6.955182 5.132727 3.660371 3.813472 4.231394 0.000000 5.784252 9.030392 5.222644 2.180493 4.968490 4.321999 2.824693 6.086039 5.392162 6.441086 5.683745 6.993829 5.837150 7.587209 6.356145 2.796648 1.119393 8.018207 6.459781 8.326884 6.707739 6.006182 4.566766 4.716872 4.974215 2.870204 2.877923 7.118337 6.035464 8.066138 6.871830 3.110716 2.680620 3.823400 1.801177 0.000000 6.077784 9.500976 5.115102 2.121646 4.754653 4.587306 3.415809 6.286467 4.959861 6.801246 5.418339 7.263496 4.965055 8.110027 5.847528 2.674161 1.105261 8.466835 5.390998 8.886661 5.822846 5.710586 3.998646 4.876216 5.500643 3.916443 3.564217 7.269910 5.067105 8.654950 6.504353 2.416898 3.123217 3.664592 1.787257 1.798042 0.000000 5.740241 9.030674 4.658510 5.884430 4.998562 6.346967 6.449924 5.796481 3.448435 6.276926 3.904976 6.785678 2.169303 7.544514 3.434546 6.829816 5.963873 7.967987 1.095424 8.342971 2.178992 5.276268 4.333354 6.839236 7.101531 7.557676 6.192676 6.823484 2.483568 8.073098 4.348470 6.653280 7.859919 6.985157 5.441395 7.046101 5.761824 0.000000 5.010363 2.657550 5.387440 8.329113 6.257729 6.340864 7.017621 3.964982 6.208778 3.453649 6.123111 3.456622 7.432069 2.199007 7.253980 9.374568 8.954435 2.175646 8.404058 1.092617 8.334711 6.276529 7.277167 7.127607 5.463982 7.270661 6.476381 4.330164 7.777964 2.539687 7.455385 10.296774 9.701355 9.170130 8.393377 9.271153 9.915900 9.367611 0.000000 4.993103 9.632773 5.384456 6.881675 6.263903 7.452311 7.250286 6.200640 3.952202 6.098254 3.436193 7.441214 3.446879 7.224804 2.179106 8.105726 6.534223 8.374866 2.184100 8.326289 1.094689 6.775105 5.816418 8.213083 8.022365 8.281380 6.630206 7.832130 4.341822 7.416259 2.518537 8.036549 8.973965 8.488646 5.678094 7.440337 6.461393 2.520290 9.254603 0.000000 0.3233055 0.2327914 0.1675774 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= 250 250 250 250 250 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 71373 LenC2= 12651 LenP2D= 39938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.54D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 250 250 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1264.96715452533 -1265.04089114671 -0.073736621376 -1265.28721270351 -0.246321556807 -1265.27721553180 0.009997171719 -1265.35498019942 -0.077764667620 -1265.35818078731 -0.003200587897 -1265.35845148553 -0.000270698222 -1265.35853876496 -0.000087279422 -1265.35854410690 -0.000005341948 -1265.35862566422 -0.000081557315 -1265.35862956360 -0.000003899377 -1265.35862804280 0.000001520793 -1265.35862994736 -0.000001904558 -1265.35862998463 -0.000000037267 -1265.35862998489 -0.000000000261 -1265.35862998500 -0.000000000111 -1265.35862998506 -0.000000000062 -1265.35862998501 0.000000000055 -1265.35862999 18 1.261064488844e+03 -6.634784167886e+03 2.274429661793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.52964727e-01 -7.05784975e-01 -7.77684461e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 9 7 7 6 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 1 1 1 1 1 1 1 1 1 -0.000848026 0.011660271 0.026055915 -0.034426111 -0.029972666 -0.020843192 0.008195485 -0.008230302 -0.009009885 0.007258053 0.003481394 -0.002923357 -0.004852527 -0.012021332 -0.000269663 -0.010698244 -0.010197735 0.005359148 -0.007704805 0.007219567 -0.009648397 0.004932298 0.003377698 -0.003955149 -0.003729626 0.002299262 -0.001615935 -0.012414824 0.002132417 0.002155915 0.011594104 0.006539274 -0.003920938 -0.000336928 -0.012090377 -0.011422458 0.002328666 -0.001794252 -0.009845914 0.008886025 0.004382891 -0.000078737 -0.008156922 0.002761237 0.006076385 0.010712829 0.004471717 -0.009003287 0.004520823 0.010668849 -0.002022782 0.039628658 0.028094210 0.018550430 0.003279018 -0.004747048 -0.005801822 -0.021075793 0.000391888 0.005667193 0.011730617 0.011357046 0.003325063 -0.008230449 -0.001902838 -0.004507445 0.007179544 0.011907371 0.004187426 0.003477863 -0.005219724 -0.004090339 -0.007608189 0.001329760 0.002227428 -0.003604289 -0.012953527 0.007858055 0.000545242 0.006383675 0.002159457 0.004071442 -0.002945931 -0.003459757 -0.003849879 -0.007251905 -0.000804078 0.001773061 0.004223260 0.002557896 -0.004196530 0.002886005 0.004148519 0.005830248 0.001713131 0.001555234 -0.003047013 -0.013343318 0.006262400 -0.005464618 -0.001066341 -0.004549778 -0.003878118 0.004238697 0.002039285 0.000163465 -0.010348415 0.010858897 0.005635349 -0.000582352 -0.002285501 0.004195087 -0.001598867 -0.004116538 -0.005944071 -0.000130446 0.001685996 0.004129085 0.004877757 0.001444313 0.039628658 0.009471602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1265.38087799902 -1265.38099713195 -0.000119132922 -1265.38099431384 0.000002818103 -1265.38099971626 -0.000005402413 -1265.38116930337 -0.000169587111 -1265.38117236645 -0.000003063080 -1265.38117007061 0.000002295836 -1265.38117285404 -0.000002783427 -1265.38117292039 -0.000000066357 -1265.38117292169 -0.000000001291 -1265.38117292191 -0.000000000220 -1265.38117292191 -0.000000000005 -1265.38117292192 -0.000000000007 -1265.38117292 13 1.259894490902e+03 -6.572707015311e+03 2.244179772705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -88.099453 -24.270608 -14.038815 -13.989126 -9.990187 -9.965766 -9.958146 -9.942686 -9.940203 -9.934085 -9.922443 -9.918248 -9.916147 -9.915500 -9.913324 -9.910993 -9.910731 -9.910227 -9.907483 -9.907061 -9.899808 -7.700858 -5.723895 -5.719415 -5.709826 -1.098276 -0.889771 -0.833469 -0.794280 -0.784539 -0.736584 -0.709402 -0.700986 -0.684779 -0.668766 -0.638279 -0.634877 -0.618648 -0.583705 -0.571711 -0.555737 -0.541395 -0.517339 -0.510151 -0.497506 -0.467769 -0.446583 -0.439267 -0.437802 -0.430134 -0.425778 -0.411098 -0.408122 -0.402086 -0.397642 -0.393001 -0.388690 -0.380948 -0.366533 -0.362199 -0.359438 -0.350274 -0.341332 -0.334942 -0.328140 -0.325275 -0.322605 -0.318031 -0.315666 -0.310809 -0.301530 -0.295834 -0.293116 -0.271949 -0.258813 -0.236571 -0.228316 -0.203073 -0.167758 -0.161239 -0.051005 -0.046262 -0.042206 -0.025438 0.004740 0.027042 0.050876 0.073673 0.083477 0.085737 0.090904 0.095960 0.100251 0.107400 0.113408 0.118331 0.121689 0.127494 0.130806 0.135230 0.141419 0.144798 0.147168 0.152826 0.158325 0.166489 0.172409 0.177563 0.181589 0.187963 0.190391 0.200139 0.205348 0.206920 0.214739 0.222359 0.227140 0.232764 0.237887 0.244036 0.253855 0.258658 0.267448 0.275383 0.285988 0.287525 0.297173 0.300056 0.311155 0.313812 0.322911 0.327947 0.331846 0.333434 0.337167 0.349223 0.351600 0.356697 0.358534 0.362089 0.363915 0.366562 0.373254 0.374854 0.379216 0.385891 0.388318 0.394084 0.400082 0.404615 0.410600 0.412032 0.412640 0.426467 0.437110 0.442522 0.447757 0.456629 0.469395 0.480203 0.482209 0.494086 0.506773 0.511559 0.517924 0.532863 0.540701 0.559424 0.566864 0.593404 0.599208 0.605996 0.612529 0.617794 0.630804 0.654885 0.658045 0.675398 0.687503 0.698338 0.716128 0.732239 0.753493 0.761549 0.769087 0.804668 0.828091 0.836337 0.858461 0.878984 0.888527 0.909867 0.918134 0.921264 0.929801 0.939639 0.953233 0.961283 0.968539 0.978519 0.986797 0.997403 1.007916 1.023162 1.033314 1.041111 1.068464 1.095005 1.105199 1.119085 1.125423 1.133268 1.141867 1.145571 1.157625 1.173964 1.184795 1.210829 1.226129 1.254403 1.257950 1.272057 1.296201 1.322032 1.354582 1.399420 1.442298 1.467145 1.498482 1.596707 1.935217 5.131899 5.161061 5.256716 7.503596 22.259025 22.328489 22.500303 22.509483 22.545427 22.551672 22.569307 22.588025 22.598042 22.622934 22.652402 22.662345 22.664060 22.679329 22.689672 22.770640 22.779848 31.520953 31.576060 52.994631 191.770635 121.095946 37.167975 22.046389 22.050422 15.957260 15.955783 15.955886 15.953980 15.954032 15.958072 15.954983 15.953239 15.958622 15.954635 15.954914 15.957788 15.954679 15.955754 15.956104 15.957873 15.956929 18.392330 17.452586 17.459542 17.472973 3.671829 1.791003 1.744844 1.583714 1.613013 1.775926 1.538973 1.641472 1.767398 1.691836 1.742313 1.436651 1.773863 1.533204 1.569964 1.529585 1.513777 1.827980 1.577807 1.466079 1.386285 1.568304 1.499893 1.363762 1.258929 1.259586 1.321357 1.271918 1.381605 1.412868 1.280637 1.960281 1.175560 1.604334 1.441409 1.224011 1.550834 1.083118 1.293886 1.387014 1.450210 1.242221 1.412457 1.619323 2.400198 1.310361 1.490381 1.558697 1.348161 1.556819 1.197023 1.451566 1.609174 1.730176 1.664958 1.501202 1.609104 1.440403 1.700785 1.943243 2.408470 2.580200 1.185302 1.399541 1.515220 1.621839 1.392704 1.445665 1.461882 1.336251 1.294959 1.247747 1.352476 1.270366 1.487489 1.243354 1.265789 1.365869 1.286661 1.325143 1.281972 1.322733 1.235535 1.083845 1.541791 1.307314 1.350796 1.489351 1.510642 1.355224 1.503582 1.422185 1.350399 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74105 1.22733 0.97817 1.00699 1.07781 0.88292 1.79183 1.80824 1.79534 0.21169 0.20935 0.21154 0.61805 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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 S F N N C 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 H H H H H H H H H 0.225639 -0.209395 -0.290592 -0.103801 -0.399843 -0.432313 -0.343591 0.568506 0.491986 -0.406389 -0.347699 -0.494353 -0.326855 -0.228512 -0.268665 -0.617880 -0.610721 0.341591 -0.238155 -0.412188 -0.253293 0.209632 0.256188 0.207883 0.241498 0.190117 0.232078 0.276343 0.242240 0.251122 0.247348 0.224032 0.190866 0.221968 0.239233 0.188953 0.218094 0.227897 0.259021 0.232010 0.00000 1.00836925e+00 -4.04439443e-01 -5.28851537e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5630 -1.0280 -0.1344 2.7648 -132.6724 -124.0322 -129.3395 -3.5617 -7.5908 2.7286 -3.9910 4.6491 -0.6581 -3.5617 -7.5908 2.7286 10.2699 -12.0066 -58.4337 21.7655 33.6362 12.8839 -1.6150 -5.7932 -6.3328 -9.1198 -4626.2007 -3336.3087 -1109.9932 30.9060 -237.5013 232.6665 38.6001 -57.4128 2.1891 -1256.2231 -932.1304 -749.4708 -25.2166 -18.5995 53.5255 0 -1265.3811729 3.67E-9 8.916E-5 -2.9672169,3.4565186,-0.4893016,-2.6480661,-5.6435913,2.0286719 C01 [X(C17H19F1N2S1)] 1.0083692 -0.4044394 -0.0528852 @ -0.000014512 0.000146950 0.000269224 -0.000180779 -0.000182349 -0.000192466 0.000217217 -0.000080304 -0.000065762 0.000024880 -0.000052199 0.000004253 0.000097205 -0.000080787 -0.000103942 -0.000060969 -0.000067133 0.000129135 -0.000147115 0.000009110 -0.000066245 -0.000156843 0.000192818 0.000099384 0.000017377 0.000071662 -0.000016886 0.000009281 -0.000121136 -0.000153847 0.000003082 -0.000189612 -0.000249224 -0.000071207 -0.000066994 -0.000000002 -0.000009704 0.000064716 0.000079612 0.000084720 -0.000059017 -0.000040165 -0.000033803 0.000020052 0.000094745 0.000066461 0.000023580 -0.000132440 0.000009538 0.000107447 -0.000043767 0.000285779 0.000234744 0.000184116 -0.000014529 0.000084391 0.000065296 -0.000235565 -0.000003823 -0.000027585 0.000125631 0.000044023 -0.000056126 -0.000026442 -0.000040487 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AuxInfo=1/0/N:16,17,19,21,6,13,15,20,14,7,5,12,18,9,8,11,10,2,4,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40SFNNCCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s6;s3;s3;s1s8;s1s9;s8;s9;s10;s11;s4;s4;s2s12;s13;s14s18;s15s19;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000145719 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H19FN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.25870319999984 0 1 AuxInfo=1/0/N:16,17,19,21,6,13,15,20,14,7,5,12,18,9,8,11,10,2,4,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40SFNNCCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s6;s3;s3;s1s8;s1s9;s8;s9;s10;s11;s4;s4;s2s12;s13;s14s18;s15s19;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30790.inp" -scrdir="/scratch/" chk=000145719-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 000145719 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 32 19 14 14 12 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 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000111 0.098728 0.027251 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.135783e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1803.2515916321 256 592 256 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.25870319999984 AuxInfo=1/0/N:16,17,19,21,6,13,15,20,14,7,5,12,18,9,8,11,10,2,4,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40SFNNCCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s6;s3;s3;s1s8;s1s9;s8;s9;s10;s11;s4;s4;s2s12;s13;s14s18;s15s19;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.013603 0.000000 3.056969 4.887080 0.000000 5.380411 7.603016 3.712100 0.000000 4.446612 5.160931 1.484602 3.028682 0.000000 4.910236 5.193793 2.516830 2.519189 1.546206 0.000000 4.680308 6.341246 3.080004 1.484106 2.554256 1.545752 0.000000 2.811425 3.710046 1.422574 4.768850 2.507916 3.092176 3.776501 0.000000 2.813415 6.049949 1.432367 4.123959 2.521277 3.705925 3.907991 2.466708 0.000000 1.834855 4.184824 2.474295 5.548980 3.789300 4.225269 4.534273 1.426016 2.966310 0.000000 1.837802 6.562481 2.477830 4.917268 3.791915 4.730551 4.636473 2.972652 1.422544 2.752504 0.000000 4.126528 2.407471 2.479658 5.493355 2.935975 3.294134 4.375493 1.421639 3.688706 2.441652 4.349556 0.000000 4.128421 7.008927 2.491874 4.414576 2.966183 4.348527 4.610268 3.683163 1.421313 4.334298 2.436224 4.688744 0.000000 2.815575 3.696238 3.767647 6.782406 4.956269 5.230953 5.625415 2.470525 4.330029 1.407918 4.018644 2.827343 5.653707 0.000000 2.816237 7.839184 3.774043 5.801756 4.962858 5.987306 5.780297 4.339478 2.468688 4.017529 1.408214 5.677505 2.821671 5.145271 0.000000 6.826428 8.342009 4.906438 1.476668 3.892764 3.166468 2.469675 5.930326 5.422948 6.845073 6.337264 6.420362 5.526291 8.017725 7.197221 0.000000 5.312293 8.609750 4.436200 1.477939 4.157941 3.800076 2.467440 5.472655 4.485136 5.943387 4.910258 6.433053 4.788942 7.197910 5.554730 2.448355 0.000000 4.602899 1.411978 3.746812 6.703853 4.322103 4.484112 5.459245 2.433772 4.833084 2.772969 5.215462 1.402747 5.919731 2.403149 6.500966 7.629629 7.568649 0.000000 4.645114 8.231993 3.781240 5.353792 4.357721 5.678956 5.738947 4.859839 2.462846 5.236504 2.809591 5.951595 1.411512 6.514165 2.438583 6.466116 5.412957 7.092093 0.000000 4.138204 2.421063 4.294986 7.309498 5.197638 5.357715 6.043065 2.872613 5.139948 2.453223 5.134307 2.474055 6.369598 1.414543 6.326753 8.385079 7.949715 1.402696 7.378771 0.000000 4.135710 8.607082 4.289799 5.987206 5.196189 6.390537 6.255460 5.133637 2.857526 5.118680 2.444414 6.377043 2.452710 6.309258 1.413785 7.248927 5.774745 7.351393 1.412547 7.369466 0.000000 5.194973 4.798254 2.155537 3.969450 1.110386 2.204241 3.516368 2.855142 3.147362 4.258548 4.480532 2.823201 3.363980 5.267011 5.604077 4.591446 5.190117 4.190221 4.759509 5.265464 5.726536 0.000000 4.836202 6.251454 2.097758 2.550353 1.102146 2.132206 2.666732 3.399226 2.551609 4.544267 3.866420 4.001369 2.548020 5.820431 4.821863 3.377589 3.615281 5.391604 3.831077 6.201047 4.810044 1.792128 0.000000 6.007555 5.643762 3.445560 2.789825 2.161964 1.107409 2.195446 4.051230 4.576031 5.268073 5.714098 4.005392 4.980068 6.214798 6.914947 2.891033 4.231175 5.167752 6.310077 6.189428 7.172832 2.433624 2.508132 0.000000 4.829813 4.304326 2.768022 3.456507 2.203375 1.105778 2.172592 2.792593 4.132587 3.844095 5.001258 2.688469 4.998229 4.609923 6.356680 4.095528 4.605512 3.667755 6.347891 4.552664 6.938502 2.627682 3.069368 1.774041 0.000000 5.354211 6.602470 4.049028 2.163986 3.516590 2.187288 1.119354 4.502149 4.961054 5.153307 5.582180 4.927619 5.725173 6.071213 6.743785 2.668111 2.937172 5.837859 6.842347 6.388564 7.300916 4.365132 3.720050 2.564240 2.452256 0.000000 3.662960 6.209136 2.708036 2.107031 2.763602 2.163515 1.105989 3.282109 3.380922 3.749361 3.824674 4.153603 4.320410 4.873962 4.982596 3.388247 2.528391 5.146189 5.352976 5.497861 5.643173 3.821277 2.963900 3.091673 2.511505 1.788920 0.000000 5.010549 2.607648 2.750845 5.382699 2.651102 3.016068 4.369989 2.201495 4.025548 3.448892 4.958882 1.092059 4.770103 3.918263 6.254260 6.106173 6.510841 2.158133 6.115250 3.444326 6.760090 2.191383 3.711823 3.457876 2.519077 4.922831 4.416293 0.000000 4.995884 6.971315 2.731875 4.319528 2.660738 4.108969 4.602390 3.982691 2.183002 4.913647 3.433378 4.724403 1.093696 6.196010 3.914693 5.199371 4.957712 6.043464 2.168194 6.712248 3.436738 2.807315 2.105914 4.521570 4.851162 5.707736 4.570372 4.551990 0.000000 2.933087 4.591418 4.638486 7.502887 5.911515 6.163972 6.379608 3.454343 4.989889 2.166144 4.384981 3.921632 6.320473 1.094398 5.324416 8.796662 7.744680 3.403137 7.015982 2.177284 6.598551 6.294275 6.705655 7.184002 5.563871 6.780022 5.521136 5.012580 6.981258 0.000000 2.931678 8.379956 4.644061 6.593998 5.915599 6.828744 6.510453 5.002013 3.453052 4.387289 2.167606 6.348745 3.916678 5.330835 1.095178 8.024342 6.188102 7.007167 3.436778 6.621242 2.184162 6.587584 5.832940 7.807965 7.110353 7.392741 5.609527 7.040285 5.009554 5.283547 0.000000 7.426207 9.267771 5.529922 2.121480 4.535257 4.089072 3.418206 6.689903 5.819290 7.597375 6.729848 7.258713 5.680448 8.841488 7.414203 1.104912 2.669452 8.526308 6.444525 9.278262 7.278339 5.188379 3.796674 3.792882 5.090250 3.718986 4.211453 6.921444 5.311287 9.600477 8.256351 0.000000 7.311014 8.736955 5.655252 2.174063 4.718363 3.708690 2.814545 6.527332 6.258470 7.344903 7.056084 6.968487 6.507857 8.427036 7.953958 1.120148 2.795091 8.067740 7.443249 8.768559 8.122847 5.437462 4.357033 3.423014 4.445073 2.551369 3.711050 6.701988 6.250901 9.159373 8.701722 1.800277 0.000000 7.140098 7.849845 4.837653 2.130714 3.587706 2.839920 2.713454 5.802418 5.530943 6.884867 6.612621 6.068890 5.588007 8.000803 7.561936 1.104068 3.406294 7.288060 6.661079 8.196508 7.580291 4.054513 3.187101 2.214895 3.752946 2.926618 3.762752 5.586649 5.084601 8.872763 8.459643 1.783227 1.797864 0.000000 4.363691 8.316042 3.957565 2.120770 4.054030 3.945168 2.691478 4.944860 3.796010 5.220812 3.981870 6.073262 4.241750 6.495394 4.568999 3.399238 1.104068 7.158014 4.762861 7.388912 4.919941 5.139883 3.597523 4.613528 4.646193 3.326559 2.291949 6.310127 4.640039 6.955181 5.132726 3.660371 3.813472 4.231395 0.000000 5.784251 9.030393 5.222644 2.180492 4.968490 4.322000 2.824693 6.086040 5.392162 6.441086 5.683745 6.993830 5.837150 7.587209 6.356145 2.796648 1.119393 8.018207 6.459781 8.326884 6.707740 6.006182 4.566766 4.716872 4.974215 2.870203 2.877924 7.118337 6.035465 8.066138 6.871830 3.110716 2.680621 3.823400 1.801177 0.000000 6.077784 9.500976 5.115102 2.121645 4.754653 4.587306 3.415809 6.286467 4.959861 6.801246 5.418340 7.263496 4.965055 8.110027 5.847528 2.674160 1.105261 8.466835 5.390998 8.886662 5.822847 5.710586 3.998646 4.876215 5.500643 3.916443 3.564218 7.269910 5.067106 8.654950 6.504353 2.416897 3.123217 3.664592 1.787258 1.798042 0.000000 5.740241 9.030675 4.658510 5.884431 4.998562 6.346967 6.449925 5.796482 3.448435 6.276926 3.904976 6.785679 2.169303 7.544514 3.434547 6.829816 5.963873 7.967987 1.095425 8.342972 2.178993 5.276269 4.333354 6.839236 7.101532 7.557676 6.192676 6.823484 2.483568 8.073098 4.348470 6.653280 7.859919 6.985158 5.441396 7.046101 5.761824 0.000000 5.010362 2.657550 5.387440 8.329113 6.257729 6.340863 7.017621 3.964981 6.208778 3.453649 6.123111 3.456621 7.432069 2.199007 7.253979 9.374567 8.954435 2.175645 8.404057 1.092616 8.334710 6.276529 7.277166 7.127606 5.463981 7.270661 6.476380 4.330164 7.777964 2.539687 7.455385 10.296774 9.701354 9.170129 8.393376 9.271152 9.915900 9.367611 0.000000 4.993102 9.632773 5.384455 6.881675 6.263902 7.452311 7.250286 6.200639 3.952201 6.098254 3.436193 7.441214 3.446879 7.224803 2.179106 8.105725 6.534223 8.374865 2.184100 8.326289 1.094689 6.775104 5.816418 8.213083 8.022365 8.281380 6.630206 7.832130 4.341822 7.416258 2.518536 8.036548 8.973964 8.488646 5.678093 7.440337 6.461393 2.520290 9.254603 0.000000 C17H19FN2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.25870319999984 AuxInfo=1/0/N:16,17,19,21,6,13,15,20,14,7,5,12,18,9,8,11,10,2,4,3,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40SFNNCCCC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s6;s3;s3;s1s8;s1s9;s8;s9;s10;s11;s4;s4;s2s12;s13;s14s18;s15s19;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3233055 0.2327914 0.1675774 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= 14196 NPrTT= 71373 LenC2= 12651 LenP2D= 39938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.54D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 249 250 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1265.03980484326 -1265.10854746935 -0.068742626092 -1265.31865647882 -0.210109009472 -1265.30494257512 0.013713903706 -1265.37677677941 -0.071834204292 -1265.38044695287 -0.003670173460 -1265.38068785302 -0.000240900153 -1265.38077638481 -0.000088531784 -1265.38078108870 -0.000004703890 -1265.38102455664 -0.000243467939 -1265.38102835234 -0.000003795701 -1265.38102731630 0.000001036042 -1265.38102863893 -0.000001322629 -1265.38102865871 -0.000000019787 -1265.38102865909 -0.000000000379 -1265.38102865922 -0.000000000131 -1265.38102865925 -0.000000000025 -1265.38102865923 0.000000000014 -1265.38102866 18 1.259895288923e+03 -6.572708704799e+03 2.244180795584e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 4.91D+02 8.97D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 7.04D+01 1.41D+00. 120 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 8.98D-01 1.25D-01. 120 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 4.21D-04 1.66D-03. 79 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 5.37D-08 2.09D-05. 10 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 4.69D-12 1.25D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 2.19D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 572 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.612 46.709 219.531 -31.006 19.057 171.528 448.236 110.272 401.817 -81.642 72.781 351.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5916.600S 2017-07-21T14:36:51.000+02:00 -88.09943 -24.27060 -14.03880 -13.98911 -9.99017 -9.96575 -9.95813 -9.94268 -9.94020 -9.93408 -9.92243 -9.91823 -9.91615 -9.91548 -9.91332 -9.91099 -9.91073 -9.91022 -9.90747 -9.90706 -9.89980 -7.70084 -5.72388 -5.71939 -5.70981 -1.09827 -0.88976 -0.83347 -0.79427 -0.78453 -0.73657 -0.70939 -0.70098 -0.68477 -0.66876 -0.63827 -0.63488 -0.61864 -0.58370 -0.57171 -0.55573 -0.54139 -0.51733 -0.51015 -0.49749 -0.46776 -0.44657 -0.43926 -0.43779 -0.43013 -0.42577 -0.41110 -0.40812 -0.40209 -0.39763 -0.39300 -0.38868 -0.38094 -0.36653 -0.36219 -0.35944 -0.35027 -0.34133 -0.33494 -0.32813 -0.32527 -0.32261 -0.31803 -0.31566 -0.31080 -0.30153 -0.29583 -0.29311 -0.27194 -0.25881 -0.23657 -0.22831 -0.20307 -0.16775 -0.16123 -0.05099 -0.04626 -0.04220 -0.02543 0.00476 0.02706 0.05089 0.07369 0.08349 0.08574 0.09091 0.09597 0.10027 0.10741 0.11341 0.11835 0.12169 0.12751 0.13081 0.13524 0.14143 0.14482 0.14717 0.15284 0.15834 0.16652 0.17242 0.17758 0.18161 0.18798 0.19043 0.20015 0.20538 0.20694 0.21475 0.22238 0.22715 0.23278 0.23791 0.24406 0.25387 0.25868 0.26746 0.27543 0.28602 0.28755 0.29719 0.30010 0.31118 0.31385 0.32293 0.32799 0.33187 0.33347 0.33721 0.34925 0.35164 0.35671 0.35855 0.36209 0.36392 0.36660 0.37326 0.37488 0.37923 0.38590 0.38835 0.39412 0.40012 0.40465 0.41063 0.41207 0.41274 0.42646 0.43715 0.44253 0.44781 0.45663 0.46940 0.48023 0.48224 0.49409 0.50682 0.51154 0.51795 0.53289 0.54075 0.55943 0.56688 0.59343 0.59922 0.60603 0.61254 0.61780 0.63082 0.65491 0.65807 0.67540 0.68754 0.69835 0.71613 0.73226 0.75353 0.76156 0.76908 0.80470 0.82810 0.83634 0.85847 0.87899 0.88853 0.90988 0.91816 0.92127 0.92981 0.93964 0.95325 0.96128 0.96856 0.97854 0.98681 0.99740 1.00793 1.02317 1.03333 1.04111 1.06849 1.09502 1.10519 1.11910 1.12542 1.13327 1.14188 1.14559 1.15763 1.17400 1.18480 1.21084 1.22611 1.25446 1.25795 1.27206 1.29622 1.32207 1.35460 1.39943 1.44231 1.46715 1.49851 1.59676 1.93523 5.13190 5.16107 5.25670 7.50361 22.25904 22.32850 22.50031 22.50950 22.54543 22.55168 22.56932 22.58804 22.59804 22.62294 22.65241 22.66235 22.66407 22.67934 22.68968 22.77065 22.77986 31.52096 31.57608 52.99464 191.77065 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F N N C 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 H H H H H H H H H 0.225741 -0.209401 -0.290916 -0.103881 -0.399746 -0.432315 -0.343571 0.568785 0.492342 -0.406815 -0.347607 -0.494444 -0.326995 -0.228410 -0.268672 -0.617823 -0.610461 0.341565 -0.238094 -0.412164 -0.253309 0.209630 0.256126 0.207878 0.241477 0.190122 0.232016 0.276377 0.242271 0.251100 0.247342 0.223995 0.190866 0.221972 0.239177 0.188931 0.218022 0.227872 0.259000 0.232018 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 S F N N C C C C C C C C C C C C C C C C C 0.225741 -0.209401 -0.290916 -0.103881 0.066010 0.017040 0.078566 0.568785 0.492342 -0.406815 -0.347607 -0.218067 -0.084723 0.022690 -0.021331 0.019010 0.035669 0.341565 -0.010223 -0.153164 -0.021290 0.00000 1.07162541e+00 -1.70761913e-01 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