Gaussian 09 GINC-KIMIK2072 CBGUSER 000267175 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:13,17,15,16,11,12,6,9,8,5,10,7,14,4,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,17.1/rA:30O1OO1NCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s4s7;s1s4s6;s8;s8;s9;s2s3s7;s11;s12;s15s16;s5;s6;s6;s4;s11;s12;s13;s13;s13;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26669.inp" -scrdir="/scratch/" chk=000267175.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000267175 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 16 16 16 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 (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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 11 11 12 12 13 13 13 15 15 16 16 17 10 14 30 14 9 10 21 6 7 8 18 10 19 20 9 14 11 12 13 15 22 16 23 24 25 26 17 27 17 28 29 1.2117 1.3868 0.9956 1.2174 1.4104 1.4316 1.0254 1.5394 1.5139 1.521 1.1287 1.5011 1.1142 1.1142 1.3686 1.4555 1.4052 1.4006 1.4874 1.3958 1.0921 1.3993 1.0874 1.1143 1.1023 1.0985 1.3992 1.0887 1.397 1.0889 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 9 9 10 6 6 6 7 7 8 5 5 5 10 10 19 5 5 9 5 5 11 4 4 7 1 1 4 8 8 15 8 8 16 9 9 9 24 24 25 2 2 3 11 11 17 12 12 17 15 15 16 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 30 10 21 21 7 8 18 8 18 18 10 19 20 19 20 20 9 14 14 11 12 12 7 13 13 4 6 6 15 22 22 16 23 23 24 25 26 25 26 26 3 7 7 17 27 27 17 28 28 16 29 29 111.2711 123.6123 119.1897 117.1973 111.6707 112.9932 106.3607 109.4195 108.1596 108.0208 114.5964 110.0243 109.608 109.1729 108.0453 104.9327 121.2207 117.2668 121.4894 118.0567 122.6818 119.258 119.9136 114.3845 125.7018 117.1862 126.2711 116.5091 120.4225 119.6014 119.9704 120.1861 120.9503 118.8636 112.1474 111.4879 113.5169 105.031 106.2053 107.9376 117.1573 112.4036 130.4221 120.1165 119.9083 119.9751 120.349 119.6636 119.9874 119.6642 120.1346 120.201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 10 10 21 21 9 9 21 21 7 7 7 8 8 8 18 18 18 6 6 8 8 18 18 6 6 7 7 18 18 5 5 19 19 20 20 5 5 14 14 5 5 9 9 5 5 12 12 5 5 11 11 4 4 4 7 7 7 8 8 22 22 8 8 23 23 11 11 27 27 12 12 28 28 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 7 7 13 7 13 1 6 1 6 10 19 20 10 19 20 10 19 20 9 14 9 14 9 14 11 12 11 12 11 12 1 4 1 4 1 4 4 13 4 13 2 3 2 3 15 22 15 22 16 23 16 23 24 25 26 24 25 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29 0.6565 179.3189 -8.2087 171.6901 172.0922 -8.0089 178.27 -3.7028 -2.0254 176.0018 -40.8935 -164.3473 80.7563 82.9729 -40.4809 -155.3773 -158.6797 77.8665 -37.0299 31.1084 -150.6142 -94.7489 83.5285 147.809 -33.9136 143.6857 -37.0018 -91.2194 88.0932 26.3099 -154.3776 -153.4171 28.7596 -29.5085 152.6682 84.0829 -93.7404 -6.9426 173.1708 174.853 -5.0335 8.2661 -173.2973 -173.4615 4.9751 179.9324 0.7955 0.5956 -178.5413 -179.9721 -0.0589 -0.6675 179.2457 -166.422 76.1168 -46.0426 13.47 -103.9911 133.8495 -0.1119 179.9617 179.0218 -0.9046 0.2589 -179.767 -179.6561 0.3181 -0.3029 179.8307 179.6234 -0.243 0.2301 -179.9036 -179.744 0.1223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7676 LenP2D= 25911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.50D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00156 0.00502 0.00842 0.01230 0.01346 0.01433 0.01546 0.01793 0.01827 0.01889 0.02012 0.02091 0.02103 0.02115 0.02121 0.02151 0.02224 0.02510 0.03123 0.04144 0.04817 0.05027 0.06181 0.06632 0.06925 0.07134 0.07430 0.09341 0.09800 0.14881 0.15288 0.15848 0.15895 0.15948 0.15995 0.16014 0.16050 0.16148 0.16315 0.16853 0.18026 0.21340 0.21939 0.22044 0.23484 0.23693 0.24778 0.24856 0.25128 0.26637 0.28212 0.29088 0.30281 0.31095 0.31809 0.31855 0.32196 0.32508 0.33314 0.33423 0.33500 0.33863 0.34711 0.34951 0.34998 0.35144 0.35593 0.36858 0.39837 0.41281 0.41893 0.42280 0.43547 0.44471 0.45173 0.45804 0.46492 0.47397 0.48694 0.50193 0.60810 0.84873 0.92577 RFO step: Lambda=-3.39957697D-08. 1 2 0.00071806 0.00000077 0.00000075 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.38365 2.68332 1.88010 2.38722 2.66269 2.65804 1.93706 2.92083 2.91759 2.92231 2.08374 2.87496 2.08260 2.09567 2.62155 2.77567 2.68641 2.68157 2.85568 2.66598 2.06929 2.67360 2.06919 2.07366 2.09395 2.09106 2.67360 2.07129 2.66779 2.07106 2.07067 1.87223 2.19905 2.06689 2.01324 1.90501 1.98740 1.88240 1.93446 1.87738 1.87314 1.97265 1.96037 1.90138 1.88947 1.86336 1.87152 2.07171 2.09527 2.11619 2.07474 2.14553 2.06290 2.07422 1.98074 2.22815 2.10424 2.18918 1.98885 2.11250 2.07721 2.09344 2.10854 2.11096 2.06360 1.93565 1.91706 1.92953 1.89428 1.90795 1.87813 2.07253 1.95047 2.25995 2.09901 2.08914 2.09502 2.10201 2.08558 2.09558 2.08130 2.10119 2.10065 -0.00739 3.11323 -0.26585 2.88758 2.97667 -0.15309 -3.09674 0.00131 -0.05336 3.04470 -0.89559 -3.03976 1.17262 1.27613 -0.86805 -2.93884 -2.93034 1.20867 -0.86213 0.66472 -2.48242 -1.53774 1.59831 2.70266 -0.44448 2.91556 -0.22065 -1.21180 1.93516 0.83358 -2.30264 -2.59239 0.59521 -0.40929 2.77831 1.60061 -1.49497 -0.10751 3.02037 3.03970 -0.11560 0.09346 -3.07195 -3.05382 0.06395 3.13280 -0.01897 -0.01391 3.11750 -3.13208 0.02366 0.01485 -3.11259 -3.06817 1.12115 -0.94888 0.08652 -2.00735 2.20581 0.00267 3.13771 -3.12865 0.00639 -0.00460 -3.14099 3.12321 -0.01318 0.00789 3.14012 -3.12713 0.00511 -0.00694 -3.13917 3.12942 -0.00282 -0.00007 0.00003 0.00000 0.00001 0.00002 0.00004 -0.00001 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0.00000 -0.00011 -0.00001 0.00017 0.00017 -0.00018 0.00000 0.00000 0.00001 0.00018 0.00019 -0.00004 -0.00003 0.00008 0.00009 -0.00007 -0.00006 -0.00033 -0.00017 -0.00045 -0.00029 -0.00040 -0.00025 -0.00001 0.00011 -0.00011 0.00001 -0.00011 0.00001 0.00001 0.00002 0.00000 0.00002 0.00007 0.00016 0.00007 0.00017 0.00009 0.00005 -0.00006 -0.00010 -0.00007 -0.00020 0.00008 -0.00004 0.00166 0.00198 0.00183 0.00165 0.00196 0.00182 0.00001 -0.00008 0.00004 -0.00004 -0.00006 -0.00011 0.00007 0.00001 0.00002 0.00008 0.00011 0.00017 0.00000 -0.00005 0.00006 0.00000 -0.00002 0.00006 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00005 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00005 0.00002 -0.00003 0.00002 -0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00004 0.00006 -0.00001 0.00004 -0.00011 -0.00001 0.00003 0.00002 0.00004 0.00004 -0.00008 -0.00002 -0.00001 -0.00004 -0.00003 0.00008 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00014 0.00012 0.00002 -0.00007 0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00015 0.00002 0.00001 0.00017 0.00014 0.00015 -0.00001 0.00000 0.00009 0.00014 0.00011 -0.00002 0.00004 0.00000 0.00004 0.00009 0.00006 -0.00010 -0.00024 -0.00005 -0.00019 -0.00002 -0.00016 0.00040 0.00017 0.00039 0.00016 0.00033 0.00011 -0.00012 -0.00013 -0.00011 -0.00012 -0.00017 -0.00018 0.00012 -0.00007 0.00027 0.00007 0.00066 0.00059 0.00052 0.00045 -0.00007 -0.00012 0.00014 0.00009 0.00007 0.00011 -0.00015 -0.00011 0.00037 0.00054 0.00052 0.00056 0.00073 0.00071 -0.00007 -0.00001 -0.00001 0.00004 0.00008 0.00004 0.00004 -0.00001 -0.00001 0.00010 -0.00006 0.00004 0.00000 -0.00010 0.00004 -0.00006 -0.00011 0.00005 0.00000 -0.00002 0.00004 0.00013 -0.00002 -0.00001 0.00011 -0.00007 -0.00003 0.00003 0.00000 -0.00002 -0.00003 0.00007 0.00008 -0.00008 0.00000 -0.00005 0.00000 0.00008 0.00003 0.00003 0.00002 -0.00004 0.00005 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00005 -0.00004 0.00002 -0.00022 -0.00001 0.00020 0.00002 0.00003 0.00005 -0.00020 0.00012 -0.00002 0.00000 -0.00009 0.00008 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00008 -0.00008 0.00000 0.00001 0.00004 -0.00005 0.00000 -0.00003 0.00003 0.00001 0.00002 0.00011 -0.00040 0.00019 0.00007 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00006 0.00008 -0.00004 0.00011 0.00007 0.00022 0.00010 -0.00001 -0.00001 -0.00011 0.00008 0.00031 0.00028 -0.00019 0.00003 0.00001 0.00005 0.00028 0.00025 -0.00014 -0.00027 0.00003 -0.00011 -0.00009 -0.00022 0.00007 0.00000 -0.00006 -0.00013 -0.00007 -0.00014 -0.00012 -0.00002 -0.00022 -0.00011 -0.00027 -0.00017 0.00013 -0.00005 0.00027 0.00009 0.00073 0.00076 0.00059 0.00062 0.00002 -0.00007 0.00008 0.00000 0.00000 -0.00009 -0.00007 -0.00015 0.00204 0.00252 0.00236 0.00221 0.00269 0.00253 -0.00006 -0.00009 0.00003 0.00000 0.00002 -0.00008 0.00011 0.00001 0.00002 0.00017 0.00005 0.00021 0.00000 -0.00016 0.00010 -0.00005 2.38354 2.68337 1.88009 2.38721 2.66273 2.65818 1.93704 2.92082 2.91770 2.92224 2.08372 2.87499 2.08260 2.09565 2.62152 2.77574 2.68648 2.68149 2.85568 2.66592 2.06929 2.67367 2.06921 2.07369 2.09396 2.09102 2.67365 2.07129 2.66775 2.07106 2.07066 1.87224 2.19902 2.06691 2.01324 1.90506 1.98736 1.88243 1.93424 1.87737 1.87334 1.97267 1.96040 1.90142 1.88927 1.86349 1.87150 2.07172 2.09518 2.11627 2.07473 2.14555 2.06289 2.07425 1.98074 2.22812 2.10432 2.18910 1.98884 2.11251 2.07725 2.09339 2.10854 2.11093 2.06363 1.93565 1.91708 1.92964 1.89388 1.90814 1.87819 2.07252 1.95048 2.25996 2.09901 2.08915 2.09501 2.10201 2.08556 2.09560 2.08130 2.10121 2.10064 -0.00734 3.11331 -0.26590 2.88769 2.97673 -0.15287 -3.09665 0.00131 -0.05337 3.04458 -0.89551 -3.03946 1.17290 1.27594 -0.86801 -2.93884 -2.93029 1.20895 -0.86188 0.66458 -2.48269 -1.53771 1.59820 2.70258 -0.44470 2.91563 -0.22065 -1.21187 1.93503 0.83351 -2.30278 -2.59251 0.59519 -0.40951 2.77819 1.60034 -1.49514 -0.10738 3.02032 3.03997 -0.11551 0.09420 -3.07119 -3.05323 0.06457 3.13282 -0.01904 -0.01383 3.11749 -3.13208 0.02358 0.01478 -3.11274 -3.06613 1.12366 -0.94653 0.08873 -2.00466 2.20834 0.00261 3.13762 -3.12862 0.00639 -0.00458 -3.14107 3.12332 -0.01317 0.00790 3.14030 -3.12708 0.00531 -0.00693 -3.13933 3.12952 -0.00287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000011 0.004108 0.000718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.017176e-08 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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 11 11 12 12 13 13 13 15 15 16 16 17 10 14 30 14 9 10 21 6 7 8 18 10 19 20 9 14 11 12 13 15 22 16 23 24 25 26 17 27 17 28 29 1.2614 1.4199 0.9949 1.2633 1.409 1.4066 1.025 1.5456 1.5439 1.5464 1.1027 1.5214 1.1021 1.109 1.3873 1.4688 1.4216 1.419 1.5112 1.4108 1.095 1.4148 1.095 1.0973 1.1081 1.1065 1.4148 1.0961 1.4117 1.096 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 9 9 10 6 6 6 7 7 8 5 5 5 10 10 19 5 5 9 5 5 11 4 4 7 1 1 4 8 8 15 8 8 16 9 9 9 24 24 25 2 2 3 11 11 17 12 12 17 15 15 16 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 30 10 21 21 7 8 18 8 18 18 10 19 20 19 20 20 9 14 14 11 12 12 7 13 13 4 6 6 15 22 22 16 23 23 24 25 26 25 26 26 3 7 7 17 27 27 17 28 28 16 29 29 107.2709 125.9962 118.424 115.3501 109.149 113.8697 107.8538 110.8361 107.5658 107.323 113.0245 112.3208 108.9408 108.2586 106.7628 107.2303 118.7005 120.0499 121.2488 118.8739 122.9299 118.1954 118.8442 113.4878 127.6639 120.5641 125.4309 113.9525 121.0371 119.0152 119.9451 120.8104 120.9492 118.2356 110.9044 109.8397 110.5538 108.5341 109.3174 107.6086 118.7472 111.7538 129.4858 120.2643 119.6991 120.0356 120.4362 119.495 120.0681 119.25 120.3894 120.3585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 30 30 10 10 21 21 9 9 21 21 7 7 7 8 8 8 18 18 18 6 6 8 8 18 18 6 6 7 7 18 18 5 5 19 19 20 20 5 5 14 14 5 5 9 9 5 5 12 12 5 5 11 11 4 4 4 7 7 7 8 8 22 22 8 8 23 23 11 11 27 27 12 12 28 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 14 14 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 7 7 13 7 13 1 6 1 6 10 19 20 10 19 20 10 19 20 9 14 9 14 9 14 11 12 11 12 11 12 1 4 1 4 1 4 4 13 4 13 2 3 2 3 15 22 15 22 16 23 16 23 24 25 26 24 25 26 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 -0.4236 178.375 -15.2322 165.4459 170.5505 -8.7714 -177.4304 0.0752 -3.0573 174.4482 -51.3134 -174.1656 67.1864 73.1169 -49.7354 -168.3834 -167.896 69.2517 -49.3963 38.0855 -142.2322 -88.1061 91.5762 154.8512 -25.4666 167.0494 -12.6426 -69.4313 110.8767 47.7605 -131.9315 -148.533 34.1031 -23.4508 159.1853 91.7084 -85.6555 -6.1597 173.0546 174.162 -6.6237 5.3551 -176.0097 -174.9709 3.6643 179.4961 -1.0872 -0.7972 178.6195 -179.4552 1.3558 0.8509 -178.3381 -175.7931 64.2369 -54.367 4.9573 -115.0127 126.3833 0.1532 179.7776 -179.2582 0.3663 -0.2638 -179.9654 178.9467 -0.7549 0.4519 179.9157 -179.1713 0.2926 -0.3974 -179.8615 179.3025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:13,17,15,16,11,12,6,9,8,5,10,7,14,4,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,17.1/rA:30O1OO1NCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s4s7;s1s4s6;s8;s8;s9;s2s3s7;s11;s12;s15s16;s5;s6;s6;s4;s11;s12;s13;s13;s13;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.200879 0.000000 6.397599 2.224117 0.000000 2.258988 4.757241 4.374479 0.000000 3.678465 2.685010 3.712336 2.861663 0.000000 2.423558 4.078978 4.903747 2.494205 1.539360 0.000000 4.093115 2.362247 2.428668 2.405759 1.513871 2.526366 0.000000 4.234749 3.255697 4.321609 3.614260 1.520957 2.551875 2.477139 0.000000 3.566948 3.641903 2.970875 1.410388 2.512557 2.888428 1.368648 3.339587 0.000000 1.211740 5.002761 5.223082 1.431624 2.558578 1.501060 2.890453 3.311128 2.504840 0.000000 5.625367 3.047921 4.484233 4.912623 2.509629 3.758144 3.295727 1.405164 4.385974 4.686557 0.000000 3.855992 4.564936 5.255678 3.589324 2.564289 3.002605 3.323824 1.400607 3.709568 3.236646 2.420736 0.000000 4.686788 4.370071 2.880802 2.435961 3.920339 4.358145 2.541986 4.617286 1.487438 3.793258 5.503558 4.904640 0.000000 5.542585 1.386818 1.217443 3.752171 2.535558 3.808296 1.455459 3.244923 2.464260 4.336675 3.494963 4.306328 2.999024 0.000000 6.492155 4.264090 5.520134 5.910332 3.804580 4.910330 4.521253 2.430826 5.464764 5.688001 1.395763 2.796567 6.476790 4.677716 0.000000 5.040108 5.452231 6.164120 4.869454 3.841444 4.360829 4.543157 2.427022 4.940877 4.570612 2.791015 1.399255 5.978934 5.312026 2.417550 0.000000 6.249794 5.334741 6.284073 5.896682 4.329479 5.157080 5.038369 2.809384 5.701699 5.644111 2.421964 2.425917 6.689413 5.472249 1.399240 1.397048 0.000000 4.533857 2.236010 3.840299 3.839681 1.128713 2.149993 2.151952 2.156266 3.357946 3.456939 2.590320 3.423699 4.664034 2.633312 3.968721 4.556501 4.777032 0.000000 2.636064 4.745220 5.834278 3.379994 2.187647 1.114239 3.472994 2.674287 3.904495 2.143198 3.783748 2.913666 5.382588 4.683829 4.763761 4.107752 4.898716 2.608569 0.000000 2.903890 4.226803 5.106533 3.019385 2.182224 1.114162 2.952736 3.467069 3.329329 2.128536 4.504104 4.092403 4.694680 4.052520 5.753278 5.438610 6.147517 2.331915 1.767112 0.000000 2.459769 5.678221 5.016024 1.025418 3.875452 3.418583 3.322089 4.502901 2.109821 2.107833 5.807316 4.262761 2.570680 4.569582 6.706401 5.427752 6.549461 4.864942 4.210145 3.893086 0.000000 6.192998 2.342226 4.150608 5.337854 2.688873 4.059815 3.350221 2.164089 4.623567 5.160468 1.092116 3.409868 5.680287 3.180412 2.159593 3.883017 3.411381 2.338946 4.198129 4.575715 6.290383 0.000000 2.928003 5.125523 5.557502 2.936751 2.802765 2.740664 3.427279 2.170420 3.439364 2.509547 3.415175 1.087406 4.627968 4.649703 3.883748 2.146942 3.402025 3.814582 2.705061 3.848601 3.470025 4.320157 0.000000 5.633785 3.952790 2.071277 3.389959 4.226432 4.927731 2.719001 4.946684 2.168814 4.638086 5.594976 5.460767 1.114280 2.591284 6.591786 6.480499 6.991160 4.762943 5.974467 5.163955 3.656519 5.586917 5.372492 0.000000 5.021654 4.966277 3.410295 2.861481 4.453293 4.943038 3.173976 4.822817 2.151439 4.242937 5.675720 4.868041 1.102290 3.610381 6.450512 5.755411 6.490710 5.309076 5.867002 5.460278 2.779312 5.995651 4.582337 1.758903 0.000000 4.758297 5.206935 3.708221 2.675585 4.638271 4.785814 3.350164 5.492523 2.173271 4.032904 6.470302 5.724380 1.098494 3.869771 7.488354 6.857277 7.663689 5.350812 5.835493 4.958637 2.517666 6.629748 5.296139 1.769608 1.779768 0.000000 7.549534 4.620184 5.980092 6.908170 4.665442 5.849076 5.319823 3.416000 6.350615 6.714951 2.156107 3.885264 7.286897 5.231830 1.088706 3.404981 2.159946 4.640652 5.697174 6.609628 7.721105 2.484222 4.972432 7.275641 7.264030 8.326406 0.000000 5.211444 6.473773 7.012251 5.266432 4.718472 5.012793 5.352985 3.410951 5.533714 4.966476 3.879945 2.156819 6.485367 6.217887 3.405632 1.088935 2.158296 5.518561 4.698901 6.115706 5.655028 4.971930 2.463109 7.095929 6.137113 7.294441 4.306255 0.000000 7.174232 6.295132 7.198316 6.886357 5.417256 6.213202 6.090084 3.897243 6.710582 6.646851 3.408008 3.412027 7.621260 6.459224 2.160947 2.159680 1.087864 5.839012 5.894476 7.211171 7.476728 4.309742 4.297369 7.911740 7.328214 8.605590 2.489331 2.488546 0.000000 7.171815 0.995596 2.308953 5.629754 3.679253 5.067114 3.235826 4.140940 4.419101 5.967640 3.714873 5.432274 4.916047 1.978956 4.774338 6.204473 5.933521 3.177090 5.726918 5.157819 6.506429 2.883005 6.044437 4.300676 5.479672 5.742276 4.936696 7.234698 6.816030 0.000000 0.5693749 0.4506133 0.3085101 -10.02297 -9.97835 -9.92454 -9.92180 -9.92075 -9.91190 -9.90200 -9.90105 -9.90100 -9.90069 -9.90034 -9.89550 -1.02744 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4.843310 5.984285 4.980134 3.626813 5.116710 5.974263 0.000000 4.951499 5.187628 3.647194 2.753570 4.515680 4.907033 3.277182 4.872617 2.155928 4.146634 5.418132 5.261118 1.108070 3.810362 6.212783 6.076614 6.513671 5.384056 5.880361 5.247009 2.583097 5.553830 5.301869 1.790242 0.000000 4.762457 5.228808 3.677788 2.690924 4.622472 4.676456 3.343217 5.480701 2.163839 3.971415 6.222767 5.995405 1.106544 3.860396 7.270052 7.077667 7.656245 5.350273 5.734778 4.638606 2.561978 6.222875 5.842596 1.797756 1.787204 0.000000 7.461576 4.853056 5.964287 6.562177 4.729722 6.017296 5.195348 3.453746 6.063637 6.614956 2.173454 3.915810 6.933810 5.232715 1.096077 3.434319 2.180707 4.807146 6.100431 6.852806 7.264042 2.500432 5.010165 6.884609 6.868738 7.983023 0.000000 4.984611 6.884238 7.653661 5.318383 4.778729 4.990294 5.661405 3.451013 5.827503 4.880834 3.911578 2.174775 6.921160 6.702894 3.434928 1.095960 2.178189 5.460006 4.666885 6.094066 5.683393 5.006479 2.472481 7.521353 6.645747 7.666416 4.344943 0.000000 7.009818 6.675846 7.581631 6.693873 5.498212 6.316993 6.199835 3.952539 6.694877 6.545470 3.444523 3.447189 7.637932 6.759029 2.184227 2.181123 1.095750 5.906971 6.150409 7.358547 7.190261 4.348185 4.332332 7.921029 7.343470 8.597171 2.517758 2.514646 0.000000 7.253144 0.994904 2.328234 5.629148 3.763834 5.068847 3.234351 4.403875 4.428472 6.003504 3.975329 5.815503 4.975662 1.960849 5.139179 6.667399 6.391455 3.238266 5.766999 5.028876 6.503989 2.993986 6.432185 4.360865 5.683788 5.709492 5.266813 7.737656 7.308782 0.000000 0.5560587 0.4403670 0.2993536 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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7666 LenP2D= 25766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.22D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -782.263344053500 -782.185388838186 0.077955215314 -782.489538664358 -0.304149826172 -782.538774010295 -0.049235345937 -782.623293323127 -0.084519312832 -782.627818245785 -0.004524922658 -782.628639949497 -0.000821703712 -782.628744741079 -0.000104791582 -782.628753432547 -0.000008691468 -782.628844663482 -0.000091230935 -782.628844058026 0.000000605456 -782.628845104591 -0.000001046564 -782.628845175627 -0.000000071036 -782.628845196755 -0.000000021129 -782.628845198528 -0.000000001773 -782.628845198576 -0.000000000048 -782.628845198632 -0.000000000056 -782.628845198642 -0.000000000010 -782.628845199 18 7.796683616891e+02 -4.225100100616e+03 1.463769943686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.73229066e-02 -4.94655607e-01 2.99129526e-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 8 8 8 7 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 -0.000051601 0.075216441 -0.002894168 -0.018304019 -0.004170454 -0.026545230 0.037452855 -0.041543090 0.045995034 -0.011204255 -0.013388939 -0.011679634 0.000332348 -0.001601930 -0.021611872 -0.005123294 -0.001490714 -0.013578366 -0.003099804 -0.004246661 -0.007031772 0.005775020 -0.005165620 -0.008154874 0.008518843 0.010970475 0.003407810 0.010762243 -0.053297017 0.017772401 -0.001014954 -0.006930200 -0.005251934 0.002477881 0.006363895 0.003563142 0.011403061 -0.021181987 0.010028416 -0.018519296 0.023914892 -0.022852446 -0.006650403 -0.006981937 -0.000852566 -0.001398719 0.007914651 0.006357194 -0.009670090 -0.000761972 0.004186914 -0.000357469 0.007359954 0.014342386 0.005692126 -0.000853540 0.004684359 0.000908804 0.000345007 0.005011781 -0.001041663 0.000946835 -0.003020298 0.000852741 0.000549887 -0.001403009 0.002646640 0.004305509 0.000455066 -0.004203759 0.009173522 -0.001376021 -0.002146266 0.003272371 0.003002424 0.002502222 0.007270768 -0.001025981 -0.003336957 -0.003632588 -0.001137513 -0.001494427 0.003630840 0.002840286 -0.005026624 0.000200266 0.002221976 0.003318815 0.003811338 0.004546497 0.075216441 0.014917836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -782.644365503616 -782.644372050803 -0.000006547186 -782.644371998394 0.000000052408 -782.644372066306 -0.000000067912 -782.644372075549 -0.000000009243 -782.644372076050 -0.000000000501 -782.644372076094 -0.000000000044 -782.644372076140 -0.000000000046 -782.644372076 8 7.788698048330e+02 -4.195758105927e+03 1.449492292368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13253 0.85915 0.97604 0.85673 1.06534 1.04266 1.26421 0.38094 0.21583 0.42742 1.13237 0.85937 0.95050 0.90275 1.22503 1.06564 1.15186 0.47453 0.29383 0.40271 1.13252 0.85918 0.97187 0.86505 1.06728 1.17015 1.14185 0.34853 0.33735 0.38217 1.15918 0.83105 0.82943 0.74248 1.11708 0.97936 1.02214 0.39872 0.06047 0.22954 1.17425 0.81402 0.71418 0.68543 0.85512 0.87446 0.91494 0.01366 0.05044 0.20630 1.17422 0.81416 0.72171 0.68586 0.92330 0.89313 0.88079 0.27487 0.08371 0.14666 1.17426 0.81402 0.73841 0.42723 0.86485 0.87116 0.88493 0.08403 -0.05873 0.02847 1.17443 0.81393 0.75429 0.41675 0.86117 0.91610 0.79157 -0.05268 -0.22663 0.11098 1.17449 0.81391 0.76637 0.37961 0.83207 0.81263 0.87533 0.07591 -0.03713 0.05521 1.17459 0.81400 0.79501 0.26725 0.74203 0.86214 0.86019 0.16821 0.04592 0.17442 1.17438 0.81402 0.75193 0.56359 0.89126 0.92852 0.79740 0.06229 0.18788 0.22045 1.17437 0.81400 0.74968 0.57627 0.89671 0.92670 0.79528 0.07588 0.18026 0.19731 1.17414 0.81428 0.72128 0.73825 0.89337 0.97602 0.88362 0.17075 0.26629 0.17289 1.17464 0.81382 0.79913 0.28685 0.75974 0.91716 0.76210 0.14796 0.16254 0.11870 1.17442 0.81413 0.75480 0.52595 0.89387 0.92283 0.78728 0.07537 0.09679 0.18679 1.17441 0.81411 0.75429 0.53299 0.88690 0.92610 0.79110 0.05861 0.09358 0.22493 1.17442 0.81416 0.75494 0.53743 0.90465 0.90415 0.79445 0.16197 -0.01755 0.21440 0.51039 0.19721 0.50752 0.22230 0.50538 0.23286 0.48920 0.17924 0.51425 0.22243 0.51772 0.23337 0.49857 0.18015 0.50379 0.25417 0.50556 0.25915 0.51633 0.25922 0.51611 0.25664 0.51599 0.25518 0.47267 0.14381 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 O O O N 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 -0.220847 -0.458609 -0.275945 -0.369444 -0.302813 -0.598428 0.171372 0.440082 0.251593 0.096244 -0.391709 -0.386481 -0.810884 0.057361 -0.232232 -0.257020 -0.243028 0.292402 0.270181 0.261764 0.331561 0.263319 0.248909 0.321276 0.242038 0.235291 0.224449 0.227249 0.228828 0.383521 0.00000 1.07516101e-01 -5.17429671e-01 1.08631676e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2733 -1.3152 0.2761 1.3714 -92.8275 -110.9088 -93.0214 3.2613 0.2499 6.6187 6.0917 -11.9896 5.8978 3.2613 0.2499 6.6187 -30.3056 -71.6021 6.8778 -54.8630 14.7008 30.7751 14.4191 4.3714 -19.2621 6.5762 -2461.9479 -2000.5564 -588.8427 143.7624 -55.5655 41.1744 75.6271 11.9638 -45.0331 -785.0301 -509.3915 -361.2104 14.7356 -30.0999 26.7437 0 -782.6443721 7.521E-9 2.103E-5 4.5290571,-8.913952,4.3848949,2.424669,0.1857963,4.9208379 C01 [X(C13H13N1O3)] 0.1075161 -0.5174297 0.1086317 @ -0.000001385 -0.000064021 -0.000032251 -0.000012563 -0.000011738 -0.000023739 -0.000003156 -0.000010103 0.000006297 0.000014737 -0.000014015 0.000038278 -0.000040163 0.000009515 -0.000048798 0.000005210 -0.000025500 -0.000016819 0.000031516 0.000001895 0.000043852 0.000026103 0.000050248 0.000021595 -0.000013058 -0.000015203 -0.000024248 -0.000020679 0.000096695 0.000008028 -0.000019023 -0.000015541 0.000019857 0.000025671 -0.000021988 -0.000024198 0.000024770 0.000023943 -0.000018245 -0.000007077 -0.000008581 0.000014791 0.000021850 -0.000014101 -0.000008095 -0.000035270 -0.000005080 0.000009087 -0.000002598 0.000026124 0.000001757 0.000011548 -0.000000878 0.000004407 0.000007272 0.000008023 0.000009477 -0.000007084 -0.000001659 -0.000009126 0.000001052 -0.000002470 -0.000010356 -0.000009767 -0.000002261 0.000004454 0.000017407 0.000004693 0.000000514 -0.000008214 -0.000005489 0.000012002 -0.000000076 -0.000015409 0.000003375 -0.000006076 -0.000003665 -0.000000651 -0.000005050 0.000004622 0.000002688 0.000005354 0.000004881 0.000000818 0.000004560 0.000007335 0.000008726 -0.000005810 -0.000000272 0.000006522 218.1439999999999 AuxInfo=1/0/N:13,17,15,16,11,12,6,9,8,5,10,7,14,4,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,17.1/rA:30O1OO1NCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s4s7;s1s4s6;s8;s8;s9;s2s3s7;s11;s12;s15s16;s5;s6;s6;s4;s11;s12;s13;s13;s13;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000267175 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:13,17,15,16,11,12,6,9,8,5,10,7,14,4,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,17.1/rA:30O1OO1NCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s4s7;s1s4s6;s8;s8;s9;s2s3s7;s11;s12;s15s16;s5;s6;s6;s4;s11;s12;s13;s13;s13;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1835.inp" -scrdir="/scratch/" chk=000267175-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267175 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 16 16 16 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 (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| 0.000116 0.000040 0.093366 0.031407 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.296094e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1184.7516336198 196 460 196 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:13,17,15,16,11,12,6,9,8,5,10,7,14,4,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,17.1/rA:30O1OO1NCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s4s7;s1s4s6;s8;s8;s9;s2s3s7;s11;s12;s15s16;s5;s6;s6;s4;s11;s12;s13;s13;s13;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.303346 0.000000 6.496982 2.310304 0.000000 2.318169 4.787817 4.400913 0.000000 3.706376 2.771043 3.822252 2.814460 0.000000 2.476002 4.096097 4.910059 2.455711 1.545639 0.000000 4.178862 2.391581 2.472461 2.407469 1.543925 2.517592 0.000000 4.159594 3.487481 4.560590 3.474497 1.546422 2.591304 2.544331 0.000000 3.636640 3.692145 2.999990 1.409036 2.522966 2.863319 1.387267 3.327452 0.000000 1.261374 5.062974 5.266190 1.406575 2.557926 1.521363 2.922677 3.234728 2.508686 0.000000 5.565630 3.255175 4.504191 4.628932 2.556452 3.891932 3.179534 1.421586 4.154423 4.602494 0.000000 3.698209 4.895109 5.761324 3.624644 2.605933 2.965465 3.597949 1.419027 3.960433 3.161425 2.437373 0.000000 4.734340 4.478942 2.941584 2.442592 3.974461 4.341095 2.601924 4.657874 1.511161 3.784624 5.262923 5.254107 0.000000 5.633241 1.419949 1.263264 3.766558 2.610041 3.801008 1.468822 3.436928 2.489183 4.373949 3.507054 4.705294 3.076425 0.000000 6.390231 4.542125 5.642902 5.620877 3.867026 5.048022 4.471409 2.465619 5.270783 5.588380 1.410775 2.819798 6.264717 4.780928 0.000000 4.851999 5.832631 6.690968 4.828420 3.901517 4.375483 4.779546 2.464132 5.120446 4.477861 2.815674 1.414806 6.258296 5.719907 2.438556 0.000000 6.098033 5.696459 6.646625 5.710002 4.402526 5.251168 5.142493 2.856789 5.686364 5.544285 2.450281 2.453216 6.711835 5.758561 1.414811 1.411732 0.000000 4.574590 2.278846 3.927247 3.816127 1.102669 2.156371 2.151088 2.150063 3.371664 3.475636 2.730526 3.347298 4.729995 2.670571 4.091589 4.528604 4.834213 0.000000 2.631935 4.787205 5.887707 3.347393 2.213012 1.102065 3.497010 2.807757 3.908097 2.140022 4.106417 2.861905 5.395029 4.715642 5.103408 4.169628 5.137940 2.585192 0.000000 2.977659 4.131988 4.906529 2.896901 2.175221 1.108980 2.803408 3.523335 3.147915 2.125458 4.691285 4.059396 4.491925 3.875940 5.949222 5.467065 6.280888 2.408918 1.780007 0.000000 2.492562 5.709880 5.035776 1.025049 3.824468 3.379614 3.322023 4.334551 2.100258 2.064895 5.457323 4.278557 2.551489 4.583272 6.325559 5.342424 6.280765 4.839628 4.173757 3.773883 0.000000 6.179113 2.404994 3.890658 5.005096 2.728521 4.227541 3.080332 2.174873 4.259145 5.093150 1.095021 3.428800 5.258374 2.948850 2.175229 3.910611 3.441433 2.577243 4.572685 4.818610 5.886295 0.000000 2.746604 5.465987 6.201958 3.242672 2.845644 2.602472 3.846250 2.193340 3.949587 2.492988 3.441871 1.094965 5.271706 5.149749 3.914183 2.160193 3.431027 3.680070 2.373984 3.695998 3.799011 4.350128 0.000000 5.683023 4.061493 2.114961 3.381691 4.277919 4.912649 2.752859 4.982246 2.161274 4.631596 5.332953 5.795808 1.097333 2.655100 6.359200 6.753239 7.006982 4.843310 5.984285 4.980135 3.626813 5.116710 5.974262 0.000000 4.951499 5.187628 3.647193 2.753570 4.515680 4.907034 3.277182 4.872617 2.155928 4.146634 5.418132 5.261118 1.108070 3.810362 6.212783 6.076614 6.513671 5.384056 5.880361 5.247010 2.583097 5.553830 5.301869 1.790242 0.000000 4.762457 5.228808 3.677787 2.690924 4.622472 4.676456 3.343217 5.480702 2.163839 3.971415 6.222768 5.995406 1.106544 3.860396 7.270052 7.077668 7.656245 5.350273 5.734778 4.638607 2.561978 6.222875 5.842595 1.797756 1.787205 0.000000 7.461575 4.853056 5.964287 6.562177 4.729722 6.017296 5.195348 3.453746 6.063637 6.614956 2.173453 3.915810 6.933809 5.232715 1.096077 3.434319 2.180707 4.807147 6.100432 6.852806 7.264042 2.500431 5.010164 6.884609 6.868737 7.983022 0.000000 4.984610 6.884238 7.653661 5.318383 4.778728 4.990294 5.661405 3.451012 5.827503 4.880834 3.911578 2.174774 6.921159 6.702894 3.434929 1.095960 2.178189 5.460007 4.666885 6.094065 5.683393 5.006479 2.472480 7.521353 6.645747 7.666416 4.344944 0.000000 7.009818 6.675846 7.581631 6.693873 5.498211 6.316993 6.199835 3.952539 6.694877 6.545470 3.444523 3.447189 7.637932 6.759029 2.184227 2.181123 1.095750 5.906971 6.150409 7.358547 7.190261 4.348184 4.332332 7.921029 7.343470 8.597171 2.517757 2.514646 0.000000 7.253143 0.994903 2.328235 5.629148 3.763833 5.068846 3.234350 4.403875 4.428472 6.003504 3.975329 5.815502 4.975661 1.960849 5.139178 6.667398 6.391455 3.238266 5.766998 5.028876 6.503988 2.993986 6.432184 4.360865 5.683787 5.709491 5.266812 7.737655 7.308781 0.000000 C13H13NO3 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 0 218.1439999999999 AuxInfo=1/0/N:13,17,15,16,11,12,6,9,8,5,10,7,14,4,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.1,17.1/rA:30O1OO1NCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s4s7;s1s4s6;s8;s8;s9;s2s3s7;s11;s12;s15s16;s5;s6;s6;s4;s11;s12;s13;s13;s13;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5560587 0.4403670 0.2993536 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= 8256 NPrTT= 42591 LenC2= 7666 LenP2D= 25766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.22D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -782.283955338892 -782.381139826691 -0.097184487799 -782.430068116988 -0.048928290297 -782.015865654250 0.414202462739 -782.618768323923 -0.602902669674 -782.638184119914 -0.019415795991 -782.644052131241 -0.005868011327 -782.644443736280 -0.000391605039 -782.644465114104 -0.000021377824 -782.644472542477 -0.000007428372 -782.644336118857 0.000136423620 -782.644336280435 -0.000000161578 -782.644336344801 -0.000000064366 -782.644336491033 -0.000000146232 -782.644336510682 -0.000000019649 -782.644336511253 -0.000000000570 -782.644336511386 -0.000000000133 -782.644336511384 0.000000000001 -782.644336511371 0.000000000013 -782.644336511 19 7.788701243171e+02 -4.195758878349e+03 1.449492783900e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201994. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.85D-15 1.08D-09 XBig12= 5.37D+02 1.57D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.85D-15 1.08D-09 XBig12= 1.30D+02 2.01D+00. 90 vectors produced by pass 2 Test12= 8.85D-15 1.08D-09 XBig12= 6.93D-01 9.47D-02. 90 vectors produced by pass 3 Test12= 8.85D-15 1.08D-09 XBig12= 3.56D-04 1.23D-03. 69 vectors produced by pass 4 Test12= 8.85D-15 1.08D-09 XBig12= 5.22D-08 2.37D-05. 10 vectors produced by pass 5 Test12= 8.85D-15 1.08D-09 XBig12= 6.72D-12 3.44D-07. 3 vectors produced by pass 6 Test12= 8.85D-15 1.08D-09 XBig12= 1.58D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 442 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.044 -3.988 188.311 -2.474 5.640 111.481 269.079 -26.125 426.982 -6.739 25.281 206.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2031.100S Fri Mar 2 21:58:18 2018 -18.80939 -18.76194 -18.76032 -14.06089 -10.03890 -10.02532 -9.98786 -9.93366 -9.93136 -9.92253 -9.91920 -9.90924 -9.90601 -9.90576 -9.90535 -9.90453 -9.90081 -1.01247 -0.97476 -0.92929 -0.89009 -0.78487 -0.75577 -0.73110 -0.67718 -0.67461 -0.66661 -0.60821 -0.60394 -0.56725 -0.54444 -0.53102 -0.51729 -0.47150 -0.44704 -0.44129 -0.43009 -0.42326 -0.41867 -0.40839 -0.40304 -0.39412 -0.39034 -0.37933 -0.37028 -0.36724 -0.36184 -0.35495 -0.34612 -0.34090 -0.33165 -0.31328 -0.30957 -0.29722 -0.28476 -0.27365 -0.23121 -0.22679 -0.22562 -0.22167 -0.21180 -0.09700 -0.04570 -0.03692 -0.03233 0.02728 0.03572 0.05004 0.08199 0.08918 0.09525 0.10208 0.12217 0.12455 0.12899 0.13108 0.13515 0.14205 0.14751 0.15636 0.15986 0.16613 0.17237 0.17356 0.18337 0.18726 0.20513 0.21523 0.22570 0.23521 0.23666 0.24431 0.26003 0.26717 0.27326 0.27610 0.28592 0.29270 0.30116 0.30416 0.31705 0.32415 0.33206 0.34551 0.34846 0.35566 0.36145 0.37161 0.37740 0.38836 0.39563 0.40094 0.40572 0.40926 0.42033 0.43114 0.44228 0.44718 0.46667 0.46805 0.47403 0.48052 0.48800 0.50836 0.51042 0.51870 0.54277 0.55112 0.55774 0.58355 0.59969 0.60956 0.61759 0.64386 0.64725 0.66629 0.68055 0.69594 0.70828 0.72172 0.74191 0.76657 0.77663 0.80521 0.81360 0.82513 0.82995 0.85002 0.87869 0.88600 0.89167 0.91015 0.93213 0.93742 0.95205 0.96756 1.01859 1.02898 1.03982 1.05754 1.06312 1.08902 1.11429 1.13966 1.14380 1.15406 1.17371 1.22265 1.23710 1.26774 1.32085 1.33170 1.39284 1.42659 1.47444 1.49891 1.63689 1.69862 1.74487 22.28477 22.39269 22.43746 22.53499 22.55858 22.57472 22.60636 22.61939 22.65228 22.68839 22.69468 22.72492 22.78862 31.47492 41.47380 41.54679 41.55278 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 O O O N 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 -0.220821 -0.458623 -0.275944 -0.369519 -0.302905 -0.598333 0.171202 0.440263 0.251827 0.096126 -0.391781 -0.386508 -0.810824 0.057409 -0.232322 -0.256948 -0.243054 0.292445 0.270140 0.261753 0.331555 0.263368 0.248889 0.321280 0.242000 0.235260 0.224485 0.227230 0.228830 0.383521 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 O O O N C C C C C C C C C C C C C -0.220821 -0.075101 -0.275944 -0.037964 -0.010460 -0.066441 0.171202 0.440263 0.251827 0.096126 -0.128413 -0.137619 -0.012284 0.057409 -0.007837 -0.029718 -0.014224 0.00000 2.28304312e-01 -4.62593083e-01 1.57931972e-01 1.61044113e+02 -3.98786095e+00 1.88311089e+02 -2.47442432e+00 5.63964402e+00 1.11480913e+02 -7.2876 -3.5965 0.0003 0.0006 0.0010 8.8046 25.2316 35.3453 59.3815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1678 35.1559 59.3373 62.9736 93.0659 103.0865 166.2017 197.9993 213.4293 232.4662 316.9826 328.6306 343.5344 357.1602 402.9383 410.4484 462.5233 481.4474 530.5691 547.9919 571.1754 584.2185 602.7570 617.4274 628.1069 692.3239 707.4506 712.9851 735.1573 735.7271 757.4970 788.4033 859.4203 873.7251 928.6696 958.7406 979.5942 983.2322 989.6502 994.7546 998.1950 1028.1957 1045.0189 1052.4747 1090.0954 1118.1805 1132.5116 1159.8253 1174.2509 1202.5771 1214.3063 1244.2580 1265.7296 1288.3369 1297.5864 1313.7970 1332.8497 1353.5989 1382.3265 1396.5952 1429.2576 1437.9773 1443.1940 1458.9216 1485.6312 1491.6375 1590.1282 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