Gaussian 09 GINC-KIMIK2020 CBGUSER 000074418 EM64L-G09RevD.01 6-Jun-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 246.19869999999986 0 1 AuxInfo=1/0/N:20,18,16,17,13,14,10,9,12,11,19,7,8,6,5,15,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:33O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s5;s6;s7s10;s8s9;s2s11s12;s7;s8;s16s17;s1s2;s19;s11;s12;s9;s10;s13;s14;s16;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6632.inp" -scrdir="/scratch/" chk=000074418.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074418 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 16 14 12 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 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 16 16 17 17 18 19 20 20 20 19 15 19 30 4 5 6 7 8 9 11 10 12 13 16 14 17 14 23 13 24 15 21 15 22 25 26 18 27 18 28 29 20 31 32 33 1.2269 1.3956 1.4011 1.018 1.4171 1.4144 1.4143 1.4144 1.4143 1.4013 1.4025 1.4013 1.4025 1.4013 1.4025 1.4013 1.4025 1.3963 1.0882 1.3962 1.0883 1.3938 1.082 1.3939 1.089 1.0882 1.0882 1.3938 1.088 1.3939 1.088 1.0862 1.508 1.0937 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 19 4 4 5 3 3 7 3 3 9 3 3 10 4 4 13 4 4 14 5 5 14 6 6 13 5 5 15 6 6 15 7 7 10 8 8 9 2 2 11 7 7 18 8 8 18 16 16 17 1 1 2 19 19 19 31 31 32 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 30 30 5 6 6 7 8 8 9 11 11 10 12 12 13 16 16 14 17 17 14 23 23 13 24 24 15 21 21 15 22 22 10 25 25 9 26 26 11 12 12 18 27 27 18 28 28 17 29 29 2 20 20 31 32 33 32 33 33 128.1185 115.2732 116.6084 119.9781 119.9839 120.038 119.9781 119.9891 120.0327 119.2332 119.295 121.4718 119.2329 119.2942 121.4729 119.2348 119.299 121.4662 119.2276 119.2995 121.4729 120.7841 120.6172 118.5986 120.7872 120.541 118.6717 120.5869 116.3228 123.0902 120.5861 119.7844 119.6296 120.7831 120.5325 118.6844 120.7878 120.5293 118.6829 119.9031 119.8971 120.1998 120.5867 120.598 118.8153 120.5861 120.6041 118.8099 120.196 119.9018 119.9023 127.4462 120.7981 111.7554 109.8411 109.8219 109.7335 108.8981 109.5377 108.9885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 30 30 15 15 30 30 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 4 4 16 16 4 4 13 13 4 4 17 17 4 4 14 14 5 5 23 23 6 6 24 24 5 5 21 21 6 6 22 22 7 7 27 27 8 8 28 28 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 19 19 15 15 15 15 19 19 19 19 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 20 20 11 12 11 12 1 20 1 20 7 8 7 8 9 11 9 11 10 12 10 12 13 16 13 16 14 17 14 17 14 23 14 23 15 21 15 21 13 24 13 24 15 22 15 22 10 25 10 25 18 27 18 27 9 26 9 26 18 28 18 28 8 26 8 26 7 25 7 25 2 12 2 12 2 11 2 11 17 29 17 29 16 29 16 29 31 32 33 31 32 33 0.048 179.996 -179.9403 0.0077 0.1949 179.9998 -179.8169 -0.012 179.9953 0.0 -0.0047 -180.0 -0.0002 179.9954 179.9998 -0.0046 -0.0002 -179.9905 179.9998 0.0095 0.0001 -179.9907 179.9954 0.0046 -0.0092 179.9999 179.9955 0.0046 0.0097 179.9966 -179.9858 0.0011 -0.0051 179.9741 179.9904 -0.0304 0.0097 -179.9912 179.9998 -0.0011 -0.0049 -179.9967 -179.995 0.0132 0.0095 179.9987 -180.0 -0.0108 -0.0093 -179.9983 -179.9998 0.0112 0.0188 -179.9968 -179.9904 -0.0061 -0.0093 179.9968 180.0 0.0061 -0.0193 179.9961 179.9936 0.009 -0.0145 179.9961 179.9864 -0.003 179.9576 0.0098 -0.0201 -179.968 -179.9526 -0.0047 0.0392 179.9871 0.0047 -179.9967 179.9939 -0.0075 0.0048 -179.9939 179.9987 0.0001 -121.441 -1.7003 118.0849 58.7394 178.4801 -61.7348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 198 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9454 LenP2D= 31299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.04D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00651 0.01079 0.01678 0.01714 0.01750 0.01903 0.01925 0.01962 0.01994 0.02000 0.02006 0.02014 0.02034 0.02052 0.02053 0.02086 0.02093 0.02095 0.02096 0.02105 0.02107 0.02113 0.02113 0.02115 0.02116 0.02142 0.02155 0.02170 0.07138 0.07447 0.12226 0.15556 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16103 0.16144 0.22140 0.22402 0.22649 0.23137 0.23220 0.23350 0.23609 0.23765 0.24477 0.24594 0.24936 0.24987 0.25040 0.30558 0.33102 0.34381 0.34397 0.34529 0.34953 0.34959 0.35016 0.35019 0.35021 0.35046 0.35086 0.35251 0.35549 0.36835 0.38468 0.39483 0.39972 0.40903 0.41363 0.43070 0.43205 0.44214 0.44477 0.44631 0.44681 0.44775 0.45106 0.45238 0.45441 0.45606 0.45811 0.46447 0.46471 0.49102 0.55490 0.88480 RFO step: Lambda=-8.06204710D-07. 1 2 3 0.00104875 0.00000135 0.00000000 0.00000088 0.00000022 0.00000022 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 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 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 2.39036 2.69361 2.64373 1.93314 2.71120 2.72462 2.72621 2.72714 2.72720 2.73872 2.68047 2.73853 2.67414 2.73736 2.68501 2.73693 2.68563 2.61408 2.07117 2.61367 2.07228 2.67799 2.06309 2.68173 2.07587 2.07229 2.07207 2.66802 2.07199 2.66753 2.07182 2.07013 2.89206 2.08980 2.07734 2.08993 2.25320 2.00886 2.02112 2.10248 2.09905 2.08166 2.09634 2.09485 2.09200 2.06642 2.09930 2.11746 2.06967 2.08072 2.13279 2.06931 2.07980 2.13408 2.06911 2.07900 2.13507 2.11587 2.06361 2.10370 2.11415 2.06856 2.10048 2.09348 2.10775 2.08195 2.11387 2.07585 2.09347 2.11786 2.06493 2.10040 2.11763 2.06547 2.10008 2.14446 2.04139 2.09734 2.10552 2.08128 2.09638 2.10616 2.08034 2.09669 2.10390 2.08963 2.08966 2.16006 2.14195 1.98117 1.94473 1.89418 1.94093 1.89829 1.88800 1.89676 0.00105 -3.14055 -3.14154 0.00005 -0.00233 3.13759 3.14026 -0.00300 -3.14155 0.00003 0.00006 -3.14154 -0.00006 3.14157 3.14151 -0.00005 -0.00005 3.14158 3.14156 0.00001 -0.00003 3.14157 3.14157 -0.00002 0.00001 -3.14158 -3.14159 0.00001 0.00005 -3.14154 -3.14158 0.00002 0.00002 3.14143 -3.14153 -0.00012 0.00002 -3.14157 3.14157 -0.00002 0.00006 3.14156 -3.14149 0.00001 0.00000 3.14159 3.14158 -0.00001 0.00001 -3.14158 -3.14157 0.00002 -0.00003 3.14155 3.14157 -0.00004 0.00001 -3.14158 -3.14158 0.00001 -0.00001 -3.14159 3.14158 0.00001 0.00001 -3.14159 -3.14159 0.00000 -3.14156 0.00004 0.00022 -3.14137 3.14151 -0.00009 0.00001 -3.14159 0.00000 3.14158 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 -2.12162 -0.03189 2.05365 1.02162 3.11135 -1.08630 0.00021 -0.00003 -0.00031 0.00002 0.00005 -0.00012 -0.00012 -0.00013 -0.00014 -0.00004 0.00001 -0.00009 0.00004 -0.00007 0.00000 -0.00005 0.00000 0.00004 -0.00002 0.00006 -0.00002 -0.00001 0.00001 -0.00010 -0.00002 -0.00003 -0.00003 0.00004 -0.00002 0.00004 -0.00001 -0.00003 -0.00014 0.00001 -0.00005 0.00001 -0.00009 0.00000 0.00009 -0.00003 -0.00003 0.00006 -0.00002 -0.00002 0.00004 0.00007 -0.00004 -0.00003 0.00006 0.00000 -0.00006 0.00005 0.00002 -0.00008 0.00007 0.00002 -0.00008 -0.00005 0.00002 0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00004 0.00005 -0.00004 0.00006 -0.00002 -0.00004 0.00003 0.00000 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-0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00004 0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 -0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00007 -0.00001 -0.00009 -0.00003 0.00008 0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00422 -0.00409 -0.00418 -0.00110 -0.00097 -0.00106 2.39066 2.69359 2.64287 1.93317 2.71129 2.72419 2.72581 2.72667 2.72671 2.73865 2.68047 2.73831 2.67425 2.73719 2.68498 2.73681 2.68560 2.61420 2.07109 2.61382 2.07220 2.67801 2.06306 2.68149 2.07580 2.07217 2.07194 2.66816 2.07192 2.66765 2.07176 2.07003 2.89147 2.08980 2.07714 2.08995 2.25294 2.00862 2.02162 2.10231 2.09889 2.08199 2.09629 2.09477 2.09213 2.06678 2.09908 2.11733 2.06995 2.08070 2.13254 2.06957 2.07987 2.13375 2.06945 2.07903 2.13471 2.11564 2.06362 2.10392 2.11401 2.06864 2.10054 2.09349 2.10744 2.08225 2.11368 2.07625 2.09326 2.11766 2.06510 2.10042 2.11743 2.06566 2.10009 2.14393 2.04181 2.09744 2.10548 2.08169 2.09602 2.10617 2.08067 2.09634 2.10370 2.08972 2.08977 2.16023 2.14132 1.98163 1.94520 1.89408 1.94125 1.89822 1.88754 1.89659 0.00130 -3.14036 -3.14156 -0.00003 -0.00095 3.13581 -3.14127 -0.00451 -3.14157 0.00002 0.00004 -3.14156 -0.00005 3.14154 3.14153 -0.00006 -0.00002 -3.14156 3.14158 0.00004 -0.00002 3.14157 3.14158 -0.00002 0.00002 -3.14158 -3.14158 0.00001 0.00004 -3.14156 -3.14155 0.00003 0.00002 3.14145 -3.14157 -0.00014 -0.00001 -3.14157 3.14153 -0.00004 0.00002 3.14156 -3.14152 0.00002 -0.00001 3.14159 3.14159 -0.00001 0.00001 -3.14158 -3.14158 0.00001 -0.00003 3.14156 3.14157 -0.00002 0.00001 -3.14158 -3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 0.00002 -3.14157 3.14159 0.00000 3.14156 0.00003 0.00013 -3.14140 -3.14159 -0.00005 0.00006 3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 -2.12584 -0.03598 2.04947 1.02052 3.11039 -1.08735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000313 0.000048 0.006163 0.001049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.647936e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 16 16 17 17 18 19 20 20 20 19 15 19 30 4 5 6 7 8 9 11 10 12 13 16 14 17 14 23 13 24 15 21 15 22 25 26 18 27 18 28 29 20 31 32 33 1.2649 1.4254 1.399 1.023 1.4347 1.4418 1.4426 1.4431 1.4432 1.4493 1.4184 1.4492 1.4151 1.4485 1.4208 1.4483 1.4212 1.3833 1.096 1.3831 1.0966 1.4171 1.0917 1.4191 1.0985 1.0966 1.0965 1.4119 1.0964 1.4116 1.0964 1.0955 1.5304 1.1059 1.0993 1.1059 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-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 15 15 19 4 4 5 3 3 7 3 3 9 3 3 10 4 4 13 4 4 14 5 5 14 6 6 13 5 5 15 6 6 15 7 7 10 8 8 9 2 2 11 7 7 18 8 8 18 16 16 17 1 1 2 19 19 19 31 31 32 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 30 30 5 6 6 7 8 8 9 11 11 10 12 12 13 16 16 14 17 17 14 23 23 13 24 24 15 21 21 15 22 22 10 25 25 9 26 26 11 12 12 18 27 27 18 28 28 17 29 29 2 20 20 31 32 33 32 33 33 129.0991 115.0992 115.8018 120.4635 120.2664 119.27 120.1115 120.0259 119.8626 118.3971 120.2813 121.3216 118.5835 119.2167 122.1998 118.5625 119.1636 122.274 118.5515 119.118 122.3305 121.2306 118.236 120.5333 121.1316 118.52 120.3484 119.9477 120.7654 119.2869 121.1156 118.9376 119.9468 121.3445 118.3115 120.3439 121.3314 118.3428 120.3258 122.8685 116.9629 120.1686 120.6376 119.2486 120.1138 120.6739 119.1947 120.1314 120.5443 119.7268 119.7289 123.7623 122.7247 113.5129 111.425 108.5286 111.2074 108.7641 108.1745 108.6764 -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 = 0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 19 19 30 30 15 15 30 30 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 4 4 16 16 4 4 13 13 4 4 17 17 4 4 14 14 5 5 23 23 6 6 24 24 5 5 21 21 6 6 22 22 7 7 27 27 8 8 28 28 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 19 15 15 15 15 19 19 19 19 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 20 11 12 11 12 1 20 1 20 7 8 7 8 9 11 9 11 10 12 10 12 13 16 13 16 14 17 14 17 14 23 14 23 15 21 15 21 13 24 13 24 15 22 15 22 10 25 10 25 18 27 18 27 9 26 9 26 18 28 18 28 8 26 8 26 7 25 7 25 2 12 2 12 2 11 2 11 17 29 17 29 16 29 16 29 31 32 33 31 32 0.0602 -179.9402 -179.9967 0.0028 -0.1337 179.7707 -180.0764 -0.172 -179.9977 0.0018 0.0035 -179.997 -0.0037 179.9984 179.9952 -0.0027 -0.0031 -180.0008 179.998 0.0004 -0.0018 179.9985 179.9988 -0.0009 0.0008 -179.9991 -179.9997 0.0003 0.0031 -179.997 -179.9991 0.0009 0.0013 179.9908 -179.9965 -0.007 0.0011 -179.9985 179.9987 -0.0009 0.0034 179.9982 -179.9941 0.0006 -0.0003 179.9999 179.9994 -0.0004 0.0007 -179.9995 -179.9989 0.0009 -0.0015 179.9978 179.9985 -0.0023 0.0004 -179.9994 -179.9995 0.0007 -0.0005 -179.9997 -180.0004 0.0003 0.0006 -179.9996 180.0001 -0.0001 180.002 0.0025 0.0124 -179.9871 -180.0045 -0.005 0.0009 180.0004 0.0 179.9995 -179.9998 -0.0003 -0.0006 179.9999 179.9992 -0.0003 -121.5598 -1.8271 117.6653 58.5347 178.2674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.19869999999986 AuxInfo=1/0/N:20,18,16,17,13,14,10,9,12,11,19,7,8,6,5,15,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:33O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s5;s6;s7s10;s8s9;s2s11s12;s7;s8;s16s17;s1s2;s19;s11;s12;s9;s10;s13;s14;s16;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357623 0.000000 5.281255 4.199622 0.000000 6.586868 5.616731 1.417108 0.000000 4.189641 3.701443 1.414404 2.451892 0.000000 5.364451 3.701492 1.414341 2.451908 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AuxInfo=1/0/N:20,18,16,17,13,14,10,9,12,11,19,7,8,6,5,15,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:33O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s5;s6;s7s10;s8s9;s2s11s12;s7;s8;s16s17;s1s2;s19;s11;s12;s9;s10;s13;s14;s16;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350357 0.000000 5.377398 4.276815 0.000000 6.712784 5.711381 1.434706 0.000000 4.285287 3.780196 1.441806 2.496932 0.000000 5.415434 3.739188 1.442646 2.495201 2.488770 0.000000 7.861884 6.542137 2.493688 1.443138 3.815251 2.885831 0.000000 7.129017 6.566853 2.492645 1.443172 2.887845 3.813772 2.497886 0.000000 4.936179 4.995877 2.483282 2.858684 1.449270 3.803018 4.301797 2.468756 0.000000 6.799330 4.931731 2.486319 2.859300 3.804348 1.449165 2.468924 4.302446 4.969433 0.000000 2.920792 2.496506 2.480578 3.791992 1.418442 2.862594 4.974264 4.306287 2.499928 4.311488 0.000000 4.395087 2.424862 2.465092 3.779061 2.838402 1.415097 4.300783 4.957704 4.287413 2.507611 2.458344 0.000000 7.860141 6.174457 2.855653 2.485941 4.297319 2.466885 1.448548 3.810069 5.158965 1.383093 5.148444 3.766603 0.000000 6.317741 6.226193 2.853468 2.485633 2.468369 4.296010 3.809753 1.448320 1.383313 5.159413 3.763828 5.127274 4.971187 0.000000 3.001422 1.425395 2.852964 4.287667 2.455032 2.468177 5.166766 5.161325 3.790947 3.806552 1.417132 1.419113 4.935037 4.923401 0.000000 9.151415 7.940190 3.783139 2.469791 4.966720 4.306535 1.420847 2.854131 5.141002 3.773883 6.235855 5.721344 2.512984 4.302109 6.549416 0.000000 8.542073 7.960325 3.782395 2.469526 4.308862 4.964722 2.853318 1.421175 3.774564 5.140851 5.727279 6.221303 4.301537 2.513752 6.545299 2.451862 0.000000 9.445960 8.555203 4.278654 2.843948 5.161091 5.158914 2.461040 2.461544 4.930257 4.929929 6.545939 6.535836 3.800213 3.800736 7.131609 1.411857 1.411598 0.000000 1.264926 1.398999 5.304962 6.720711 4.493502 5.004890 7.700387 7.378287 5.449589 6.274467 3.078564 3.772841 7.467901 6.789708 2.550332 9.064462 8.797717 9.543665 0.000000 2.456677 2.451066 6.682778 8.114472 5.983973 6.183489 8.991520 8.856360 6.978823 7.315233 4.580052 4.831573 8.597897 8.313786 3.841503 10.385474 10.271018 10.954707 1.530412 0.000000 2.198500 2.735766 3.475263 4.681278 2.188179 3.954171 5.952242 4.954825 2.746710 5.403162 1.091738 3.441983 6.218029 4.124357 2.171134 7.150032 6.359690 7.319480 2.780916 4.303873 0.000000 4.897177 2.633122 3.457913 4.662318 3.936903 2.171062 4.936809 5.933414 5.385908 2.731714 3.452534 1.098505 4.108655 6.199856 2.185632 6.341439 7.130828 7.300620 4.028379 4.776248 4.346149 0.000000 4.539746 5.116514 3.468631 3.954598 2.191944 4.676114 5.397732 3.465686 1.096017 5.939263 2.716339 4.914898 6.223993 2.157620 4.127346 6.213048 4.668274 5.911583 5.283341 6.798960 2.506030 5.996995 0.000000 7.129659 5.033814 3.473598 3.955840 4.679763 2.195486 3.465151 5.399004 5.941432 1.096605 4.943335 2.736838 2.155954 6.225842 4.150849 4.666024 6.212706 5.910169 6.427073 7.274411 6.016018 2.501044 6.859100 0.000000 8.879296 7.085109 3.952168 3.471925 5.393887 3.463894 2.192618 4.685613 6.225638 2.155910 6.220730 4.660247 1.096608 5.943651 5.915875 2.737501 4.931899 4.143219 8.417091 9.469997 7.297204 4.818691 7.299693 2.491155 0.000000 6.973983 7.146866 3.949879 3.471794 3.464775 5.392463 4.685616 2.192665 2.155819 6.226116 4.653288 6.198802 5.943866 1.096491 5.902051 4.933115 2.739090 4.144518 7.581989 9.112379 4.831455 7.278970 2.493771 7.301433 6.864727 0.000000 10.039620 8.666250 4.667310 3.462526 5.941519 4.945532 2.177929 3.950570 6.211899 4.120291 7.146689 6.344721 2.743183 5.398553 7.316319 1.096450 3.444211 2.179196 9.860148 11.116906 8.105929 6.821862 7.291307 4.829410 2.509808 6.013185 0.000000 9.037007 8.698560 4.665923 3.461943 4.947425 5.939367 3.949666 2.177560 4.120769 6.211621 6.346726 7.130151 5.397888 2.743514 7.309409 3.444286 1.096357 2.179074 9.421549 10.926305 6.838576 8.086523 4.832294 7.290962 6.011899 2.511225 4.348020 0.000000 10.514428 9.650642 5.374121 3.939415 6.229842 6.227644 3.450103 3.450536 5.902351 5.901926 7.624375 7.614862 4.684003 4.684566 8.227075 2.174222 2.174012 1.095467 10.634023 12.049208 8.371696 8.352981 6.833669 6.831780 4.842667 4.844128 2.505172 2.505193 0.000000 3.221728 1.022976 4.769228 6.178486 4.532294 3.938912 6.822019 7.183389 5.842778 4.906851 3.374735 2.525555 6.240181 7.000639 2.077325 8.241373 8.537593 8.995983 2.061435 2.501768 3.739880 2.281697 6.059646 4.782739 7.045885 7.971285 8.865797 9.349296 10.085232 0.000000 3.192784 2.745791 6.935593 8.360577 6.366292 6.306651 9.144023 9.186761 7.438585 7.333719 5.008809 4.930757 8.647829 8.737286 4.122402 10.547966 10.584531 11.192625 2.191246 1.105875 4.857288 4.725369 7.336437 7.193085 9.464007 9.576231 11.225397 11.285869 12.284976 2.532424 0.000000 2.563875 3.368723 7.454213 8.868941 6.600541 7.096105 9.839106 9.488015 7.435668 8.294498 5.182462 5.791080 9.541918 8.805665 4.674958 11.210108 10.909170 11.687504 2.149373 1.099279 4.692490 5.825792 7.100587 8.314025 10.449780 9.514865 11.991063 11.487899 12.776187 3.570666 1.792614 0.000000 3.170004 2.769450 6.950056 8.374141 6.369645 6.332982 9.165075 9.191915 7.432678 7.367106 5.010531 4.961494 8.677602 8.733689 4.140280 10.567312 10.590348 11.205058 2.188563 1.105943 4.846826 4.768015 7.322267 7.234047 9.497550 9.567722 11.248926 11.286881 12.297111 2.578251 1.791376 1.791686 0.000000 0.8916098 0.1926153 0.1585575 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= 218 218 218 218 218 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9396 LenP2D= 31000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.24D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 217 217 217 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -822.329634887173 -822.433001784404 -0.103366897230 -822.505030510350 -0.072028725946 -822.067235130399 0.437795379951 -822.618313766479 -0.551078636080 -822.650843240681 -0.032529474202 -822.653659313590 -0.002816072909 -822.654371075305 -0.000711761715 -822.654411956254 -0.000040880949 -822.654418387904 -0.000006431650 -822.654589201016 -0.000170813112 -822.654589465263 -0.000000264247 -822.654589374966 0.000000090298 -822.654589657723 -0.000000282757 -822.654589677720 -0.000000019997 -822.654589679084 -0.000000001365 -822.654589679272 -0.000000000188 -822.654589679308 -0.000000000035 -822.654589679307 0.000000000001 -822.654589679 19 8.199050946114e+02 -4.694087721142e+03 1.661574809649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08410223e-01 1.35437919e+00 -1.68797858e-03 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 8 7 6 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 0.015994578 -0.050202632 0.000067631 -0.010195172 0.001177750 -0.000058104 0.013574031 -0.002579321 0.000005387 -0.010010681 0.002325455 -0.000009532 -0.015193501 0.015091987 0.000004353 -0.019050881 -0.002430376 0.000025885 0.015031309 -0.005117852 -0.000024933 0.015844577 0.000842408 0.000027638 0.027322761 -0.030659355 0.000012165 0.034447214 0.021892376 -0.000011698 0.007006928 -0.018564011 -0.000014622 -0.003565484 0.009865892 0.000013585 -0.028066158 0.029613809 0.000025288 -0.035107380 -0.021122999 -0.000034680 -0.003436576 -0.010326691 0.000005735 0.012154732 0.004605186 0.000016649 0.010441374 -0.007477357 -0.000010182 0.008966072 -0.001163734 -0.000003082 -0.013189023 0.043997601 0.000026427 -0.005725372 0.002670639 -0.000447009 -0.009457993 -0.000388914 0.000027501 -0.001053890 0.006187565 0.000002495 -0.005386225 -0.002337994 -0.000000807 -0.004109286 0.004104237 -0.000003296 0.005158204 0.002713788 -0.000000732 0.004163727 -0.003905233 0.000003152 0.001277832 0.006211471 -0.000004842 -0.000538593 -0.006296876 0.000001099 0.006217149 -0.000831809 0.000000866 -0.004069362 0.002550684 -0.000050050 -0.003845678 0.006350834 -0.004763767 -0.001638388 -0.002764191 0.000076126 -0.003960846 0.005967663 0.005095353 0.050202632 0.012294617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -822.672831867292 -822.672881226774 -0.000049359482 -822.672873173929 0.000008052845 -822.672882947934 -0.000009774005 -822.673123768277 -0.000240820344 -822.673124057109 -0.000000288832 -822.673124021937 0.000000035172 -822.673124260520 -0.000000238583 -822.673124284228 -0.000000023707 -822.673124284503 -0.000000000276 -822.673124284775 -0.000000000271 -822.673124284794 -0.000000000019 -822.673124284773 0.000000000021 -822.673124285 13 8.185280621137e+02 -4.646595808483e+03 1.638643209037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.743385 -14.048456 -10.014114 -9.959975 -9.922876 -9.918906 -9.918172 -9.917402 -9.916851 -9.915813 -9.913437 -9.910995 -9.910587 -9.910339 -9.908339 -9.907767 -9.907745 -9.907420 -9.906333 -9.901333 -0.956641 -0.869102 -0.812542 -0.773795 -0.755550 -0.727708 -0.697866 -0.688994 -0.677714 -0.655110 -0.646269 -0.587755 -0.576459 -0.565656 -0.554044 -0.535385 -0.509139 -0.476411 -0.465568 -0.457099 -0.449150 -0.438877 -0.423809 -0.413011 -0.412291 -0.389602 -0.387435 -0.378230 -0.372565 -0.367451 -0.359760 -0.354839 -0.351419 -0.350056 -0.347294 -0.336654 -0.325099 -0.320322 -0.306525 -0.295374 -0.286848 -0.281938 -0.249658 -0.242749 -0.230191 -0.208879 -0.195571 -0.182528 -0.086452 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0.987887 0.999896 1.007785 1.019730 1.026539 1.043998 1.048550 1.075635 1.118215 1.129272 1.138436 1.166311 1.190516 1.196433 1.202234 1.220562 1.236255 1.253824 1.264215 1.274427 1.351272 1.387783 1.415456 1.447851 1.460478 1.468044 1.682115 22.242078 22.405898 22.482655 22.511499 22.517747 22.594075 22.604313 22.610194 22.623300 22.645676 22.693689 22.699851 22.738444 22.758269 22.776346 22.781525 22.790569 22.828478 31.489628 41.539175 29.117441 22.044738 15.958873 15.956246 15.953118 15.952910 15.953262 15.953141 15.951785 15.951525 15.953041 15.953652 15.954501 15.954940 15.955193 15.954429 15.954065 15.954578 15.954044 15.952482 2.461492 2.100827 1.487011 1.532601 1.519268 1.573057 1.620688 1.546763 1.647512 1.652469 1.628983 1.596021 1.569753 1.395353 1.453775 1.660235 1.548688 1.194408 1.469046 1.409999 1.439126 1.320245 1.480786 1.078871 1.225843 1.368513 1.476278 1.393546 0.919340 1.361290 1.372719 1.619278 1.127806 1.412987 1.720600 1.467877 1.462989 1.197595 0.997234 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2.499369 2.407189 2.558967 2.694972 2.863635 2.868428 2.806287 2.884919 2.864986 2.764689 2.938317 2.842850 2.888523 2.979710 2.559801 2.890944 2.617989 2.934354 2.864719 2.700231 2.754107 2.968506 2.743526 2.896102 2.727408 3.010897 3.036731 3.133698 2.741774 2.877967 3.017674 2.995192 3.256650 3.053850 3.169977 4.956029 57.413336 57.405573 57.408317 57.406478 57.404354 57.400261 57.387511 57.406601 57.413618 57.409876 57.407256 57.407822 57.404040 57.396242 57.393946 57.387088 57.390129 57.384346 80.072517 105.846326 8.185280621137D+02 PT1610.700S Tue Jun 6 16:50:09 2017 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 O N C 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 -0.223056 -0.458485 -0.065663 0.014328 0.580006 0.583866 0.498628 0.500855 -0.528243 -0.527429 -0.666553 -0.773192 -0.512528 -0.510297 0.569707 -0.469901 -0.469315 -0.250724 0.211155 -0.816658 0.325224 0.236104 0.250750 0.241400 0.241681 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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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13252 0.85920 0.97347 0.86325 1.32706 1.03638 1.01460 0.44224 0.22004 0.38742 1.15915 0.83111 0.82371 0.75067 0.96845 0.98405 1.16591 0.11835 0.16856 0.48790 1.17428 0.81365 0.74564 0.50909 0.92183 0.91590 0.78718 -0.05603 0.00720 0.21921 1.17430 0.81364 0.74686 0.50798 0.92119 0.91943 0.77821 -0.05143 -0.05353 0.21889 1.17434 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-1.57553463e-01 1.43675851e+00 3.73705261e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4005 3.6519 0.0095 3.6738 -94.7698 -103.0609 -122.4953 -18.4218 -0.0412 -0.0129 12.0055 3.7144 -15.7199 -18.4218 -0.0412 -0.0129 0.5264 10.1025 0.3188 32.4331 84.0670 0.3737 -7.9409 -0.4709 0.0030 0.0088 -6087.7423 -1483.1263 -140.1519 -346.8459 -1.8636 -30.8951 -0.1250 -1.6013 0.2008 -1398.3378 -1255.3819 -333.9903 0.1964 0.1374 11.7274 0 -822.6731243 3.678E-9 1.084E-4 8.9257864,2.7616012,-11.6873875,-13.6961848,-0.0306391,-0.0096108 C01 [X(C18H13N1O1)] -0.1575535 1.4367585 0.0037371 @ -0.000019242 -0.000215055 0.000054577 -0.000280406 -0.000270623 -0.000002610 -0.000288414 0.000042734 0.000000208 0.000250723 -0.000031423 0.000000915 0.000219869 0.000020100 -0.000003002 0.000239920 -0.000115549 -0.000001119 -0.000208681 -0.000119277 -0.000001030 -0.000175055 0.000188570 0.000001164 -0.000119847 -0.000020659 0.000000595 -0.000173882 -0.000010877 -0.000001589 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AuxInfo=1/0/N:20,18,16,17,13,14,10,9,12,11,19,7,8,6,5,15,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:33O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s5;s6;s7s10;s8s9;s2s11s12;s7;s8;s16s17;s1s2;s19;s11;s12;s9;s10;s13;s14;s16;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000074418 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C18H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:20,18,16,17,13,14,10,9,12,11,19,7,8,6,5,15,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:33O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s5;s6;s7s10;s8s9;s2s11s12;s7;s8;s16s17;s1s2;s19;s11;s12;s9;s10;s13;s14;s16;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22594.inp" -scrdir="/scratch/" chk=000074418-Freq.chk nprocshared=8 mem=31GB #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 000074418 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 16 14 12 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 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000471 0.000109 0.056101 0.011799 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.286921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1366.7514469034 226 532 226 68 68 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 33 33 33 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 0 246.19869999999986 AuxInfo=1/0/N:20,18,16,17,13,14,10,9,12,11,19,7,8,6,5,15,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:33O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s5;s6;s7s10;s8s9;s2s11s12;s7;s8;s16s17;s1s2;s19;s11;s12;s9;s10;s13;s14;s16;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350357 0.000000 5.377398 4.276815 0.000000 6.712784 5.711381 1.434706 0.000000 4.285287 3.780196 1.441806 2.496933 0.000000 5.415434 3.739188 1.442645 2.495201 2.488771 0.000000 7.861884 6.542137 2.493688 1.443138 3.815251 2.885831 0.000000 7.129017 6.566853 2.492645 1.443173 2.887845 3.813772 2.497887 0.000000 4.936178 4.995876 2.483282 2.858685 1.449269 3.803017 4.301797 2.468756 0.000000 6.799330 4.931731 2.486319 2.859300 3.804348 1.449165 2.468924 4.302445 4.969432 0.000000 2.920793 2.496506 2.480578 3.791992 1.418441 2.862593 4.974264 4.306286 2.499927 4.311488 0.000000 4.395087 2.424862 2.465092 3.779060 2.838403 1.415097 4.300783 4.957704 4.287413 2.507611 2.458344 0.000000 7.860141 6.174457 2.855652 2.485941 4.297319 2.466885 1.448548 3.810069 5.158965 1.383093 5.148444 3.766603 0.000000 6.317740 6.226192 2.853468 2.485633 2.468369 4.296009 3.809753 1.448320 1.383314 5.159412 3.763827 5.127273 4.971187 0.000000 3.001422 1.425395 2.852964 4.287667 2.455031 2.468177 5.166766 5.161324 3.790945 3.806552 1.417131 1.419113 4.935037 4.923400 0.000000 9.151415 7.940189 3.783138 2.469790 4.966720 4.306534 1.420846 2.854131 5.141002 3.773882 6.235855 5.721343 2.512983 4.302109 6.549416 0.000000 8.542073 7.960325 3.782395 2.469526 4.308863 4.964722 2.853318 1.421175 3.774565 5.140851 5.727279 6.221304 4.301537 2.513752 6.545299 2.451862 0.000000 9.445959 8.555203 4.278653 2.843947 5.161091 5.158913 2.461040 2.461544 4.930257 4.929929 6.545938 6.535835 3.800213 3.800736 7.131609 1.411857 1.411597 0.000000 1.264927 1.398999 5.304963 6.720711 4.493502 5.004890 7.700387 7.378287 5.449588 6.274467 3.078564 3.772841 7.467901 6.789708 2.550332 9.064462 8.797718 9.543664 0.000000 2.456677 2.451066 6.682778 8.114472 5.983973 6.183488 8.991520 8.856360 6.978822 7.315232 4.580052 4.831573 8.597897 8.313785 3.841502 10.385473 10.271018 10.954706 1.530412 0.000000 2.198500 2.735766 3.475263 4.681279 2.188179 3.954171 5.952242 4.954825 2.746710 5.403162 1.091738 3.441983 6.218029 4.124357 2.171133 7.150031 6.359691 7.319480 2.780915 4.303872 0.000000 4.897177 2.633122 3.457913 4.662318 3.936903 2.171063 4.936809 5.933414 5.385907 2.731714 3.452534 1.098504 4.108655 6.199855 2.185632 6.341439 7.130828 7.300619 4.028379 4.776247 4.346148 0.000000 4.539746 5.116514 3.468632 3.954598 2.191944 4.676114 5.397732 3.465686 1.096017 5.939263 2.716339 4.914898 6.223993 2.157620 4.127346 6.213048 4.668275 5.911582 5.283341 6.798960 2.506030 5.996995 0.000000 7.129659 5.033814 3.473599 3.955840 4.679764 2.195487 3.465151 5.399005 5.941432 1.096605 4.943336 2.736838 2.155955 6.225842 4.150850 4.666024 6.212707 5.910169 6.427073 7.274410 6.016018 2.501044 6.859101 0.000000 8.879295 7.085109 3.952168 3.471925 5.393887 3.463893 2.192617 4.685613 6.225638 2.155910 6.220730 4.660247 1.096608 5.943650 5.915875 2.737501 4.931900 4.143218 8.417091 9.469996 7.297204 4.818691 7.299693 2.491155 0.000000 6.973983 7.146866 3.949879 3.471793 3.464775 5.392463 4.685616 2.192664 2.155819 6.226116 4.653287 6.198802 5.943866 1.096491 5.902050 4.933114 2.739090 4.144517 7.581990 9.112379 4.831456 7.278969 2.493772 7.301433 6.864726 0.000000 10.039620 8.666250 4.667310 3.462526 5.941520 4.945531 2.177929 3.950571 6.211900 4.120291 7.146689 6.344721 2.743182 5.398554 7.316319 1.096450 3.444211 2.179197 9.860148 11.116906 8.105929 6.821862 7.291307 4.829410 2.509808 6.013185 0.000000 9.037007 8.698560 4.665923 3.461944 4.947425 5.939367 3.949666 2.177561 4.120770 6.211621 6.346726 7.130152 5.397888 2.743515 7.309409 3.444286 1.096357 2.179074 9.421550 10.926305 6.838577 8.086523 4.832295 7.290962 6.011899 2.511225 4.348021 0.000000 10.514428 9.650642 5.374121 3.939415 6.229842 6.227643 3.450103 3.450536 5.902351 5.901925 7.624374 7.614862 4.684003 4.684566 8.227075 2.174222 2.174011 1.095468 10.634023 12.049208 8.371696 8.352981 6.833669 6.831780 4.842667 4.844127 2.505173 2.505192 0.000000 3.221729 1.022977 4.769229 6.178486 4.532294 3.938913 6.822019 7.183390 5.842778 4.906852 3.374736 2.525556 6.240181 7.000639 2.077326 8.241374 8.537594 8.995983 2.061435 2.501768 3.739880 2.281697 6.059647 4.782739 7.045885 7.971285 8.865798 9.349297 10.085233 0.000000 3.192785 2.745790 6.935593 8.360577 6.366291 6.306651 9.144022 9.186761 7.438584 7.333719 5.008809 4.930756 8.647829 8.737285 4.122402 10.547965 10.584531 11.192624 2.191246 1.105875 4.857288 4.725369 7.336437 7.193085 9.464006 9.576231 11.225397 11.285869 12.284975 2.532423 0.000000 2.563876 3.368723 7.454213 8.868941 6.600540 7.096105 9.839106 9.488015 7.435667 8.294498 5.182462 5.791079 9.541917 8.805665 4.674958 11.210108 10.909170 11.687504 2.149373 1.099279 4.692489 5.825791 7.100587 8.314025 10.449780 9.514865 11.991063 11.487899 12.776187 3.570665 1.792614 0.000000 3.170005 2.769450 6.950056 8.374141 6.369645 6.332983 9.165075 9.191915 7.432677 7.367106 5.010532 4.961494 8.677602 8.733689 4.140280 10.567312 10.590349 11.205057 2.188563 1.105943 4.846826 4.768015 7.322267 7.234047 9.497550 9.567722 11.248926 11.286882 12.297111 2.578251 1.791376 1.791686 0.000000 C18H13NO 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 0 246.19869999999986 AuxInfo=1/0/N:20,18,16,17,13,14,10,9,12,11,19,7,8,6,5,15,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:33O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s5;s6;s7s10;s8s9;s2s11s12;s7;s8;s16s17;s1s2;s19;s11;s12;s9;s10;s13;s14;s16;s17;s18;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8916098 0.1926153 0.1585575 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= 10731 NPrTT= 55737 LenC2= 9396 LenP2D= 31000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.24D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 217 217 217 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -822.367740414388 -822.313784079607 0.053956334781 -822.540932885721 -0.227148806115 -822.583147945427 -0.042215059706 -822.667201305079 -0.084053359652 -822.670721364322 -0.003520059242 -822.672639809019 -0.001918444697 -822.672861980866 -0.000222171847 -822.672880886352 -0.000018905486 -822.673131937206 -0.000251050854 -822.673131465660 0.000000471546 -822.673132354839 -0.000000889179 -822.673132527390 -0.000000172551 -822.673132569143 -0.000000041753 -822.673132576741 -0.000000007598 -822.673132576882 -0.000000000141 -822.673132576925 -0.000000000043 -822.673132576919 0.000000000005 -822.673132577 18 8.185280391320e+02 -4.646595898450e+03 1.638643279837e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023534. IVT= 175380 IEndB= 175380 NGot= 4160749568 MDV= 3831574463 LenX= 3831574463 LenY= 3831522946 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749008 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858057. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.63D+03 3.22D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 4.73D+02 5.23D+00. 99 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.30D+00 1.91D-01. 99 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.33D-03 3.10D-03. 83 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 3.22D-07 5.56D-05. 18 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.80D-11 5.59D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 7.80D-15 9.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 499 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.785 -6.282 225.635 -0.019 0.016 82.377 870.933 -18.797 535.254 0.111 0.034 127.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1880.500S Tue Jun 6 16:54:11 2017 -18.74338 -14.04846 -10.01411 -9.95998 -9.92288 -9.91891 -9.91817 -9.91740 -9.91685 -9.91581 -9.91344 -9.91099 -9.91059 -9.91034 -9.90834 -9.90777 -9.90775 -9.90742 -9.90633 -9.90133 -0.95664 -0.86910 -0.81254 -0.77380 -0.75555 -0.72771 -0.69787 -0.68899 -0.67771 -0.65511 -0.64627 -0.58775 -0.57646 -0.56566 -0.55404 -0.53538 -0.50914 -0.47641 -0.46557 -0.45710 -0.44915 -0.43888 -0.42381 -0.41301 -0.41229 -0.38960 -0.38743 -0.37823 -0.37256 -0.36745 -0.35976 -0.35484 -0.35142 -0.35006 -0.34729 -0.33665 -0.32510 -0.32032 -0.30652 -0.29537 -0.28685 -0.28194 -0.24966 -0.24275 -0.23019 -0.20888 -0.19557 -0.18253 -0.08645 -0.06141 -0.04064 -0.02634 -0.01954 0.02437 0.03983 0.05611 0.08767 0.09144 0.10039 0.10662 0.10892 0.11389 0.12272 0.12758 0.12938 0.14205 0.14455 0.16517 0.16576 0.16983 0.17369 0.17634 0.18371 0.20172 0.20383 0.21149 0.22675 0.22783 0.23006 0.24137 0.24245 0.24565 0.25584 0.26388 0.26709 0.27033 0.27574 0.28308 0.28471 0.29320 0.30128 0.30755 0.31487 0.31650 0.32301 0.32851 0.33829 0.34065 0.34624 0.34748 0.35188 0.35781 0.36246 0.36524 0.37568 0.38089 0.38402 0.38553 0.38716 0.40097 0.40300 0.40446 0.41440 0.41737 0.43407 0.43858 0.44266 0.44391 0.44519 0.45355 0.46960 0.49072 0.50072 0.51300 0.53063 0.53334 0.53555 0.55391 0.55757 0.56038 0.59434 0.60202 0.61515 0.62417 0.63251 0.63474 0.65009 0.65060 0.65451 0.67736 0.68049 0.68799 0.70446 0.71393 0.74884 0.76796 0.77068 0.80037 0.83457 0.84246 0.85629 0.86892 0.89975 0.93122 0.93896 0.95565 0.96232 0.96671 0.97661 0.98789 0.99990 1.00779 1.01974 1.02654 1.04400 1.04855 1.07564 1.11824 1.12929 1.13844 1.16632 1.19052 1.19644 1.20225 1.22057 1.23626 1.25383 1.26422 1.27443 1.35127 1.38779 1.41546 1.44785 1.46048 1.46804 1.68211 22.24208 22.40590 22.48266 22.51150 22.51775 22.59408 22.60431 22.61019 22.62330 22.64568 22.69369 22.69985 22.73844 22.75827 22.77635 22.78153 22.79057 22.82848 31.48963 41.53918 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 O N C 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 -0.256192 -0.457877 -0.037913 0.024509 0.539620 0.543349 0.472284 0.473110 -0.494906 -0.496936 -0.636693 -0.764331 -0.484354 -0.482986 0.549515 -0.464338 -0.463466 -0.243667 0.211609 -0.801255 0.320834 0.230013 0.246855 0.236083 0.236143 0.236887 0.240622 0.241545 0.226216 0.312375 0.235519 0.269595 0.238232 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 O N C C C C C C C C C C C C C C C C C C -0.256192 -0.145502 -0.037913 0.024509 0.539620 0.543349 0.472284 0.473110 -0.248052 -0.260852 -0.315858 -0.534318 -0.248211 -0.246098 0.549515 -0.223717 -0.221921 -0.017451 0.211609 -0.057910 0.00000 -1.72476620e-01 1.43503975e+00 3.94146833e-03 3.87785420e+02 -6.28246956e+00 2.25634839e+02 -1.85627364e-02 1.60136618e-02 8.23774376e+01 -78.2146 -8.4205 -0.0006 0.0004 0.0005 4.8741 8.1680 42.6128 59.2784 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -78.2128 42.6027 59.2757 107.8610 111.4528 156.9220 204.1837 222.5301 243.9684 248.8057 271.5344 356.7029 392.7390 398.4735 430.0572 462.5275 494.2390 497.6266 503.7729 538.0612 539.4645 539.9456 558.0742 577.6764 589.7486 630.1171 656.5071 689.3430 696.6230 736.1807 751.0195 770.4312 774.3258 809.8258 818.9269 839.7094 866.7678 895.0967 912.0747 917.2983 945.4122 955.3765 976.5254 984.2830 986.0361 988.1031 993.4732 1018.2117 1030.3820 1080.9627 1120.3048 1144.3547 1173.2565 1180.5822 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