Gaussian 09 GINC-KIMIK2026 CBGUSER 000021566 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 263.07719999999983 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,6,8,7,9,10,11,3,4,5,18,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV: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/rA:32ClClC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s3;s4;;;s6s10;s7s11;s8s10;s9s11;s10;s11;s1s2s5;s6;s7;s8;s9;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16348.inp" -scrdir="/scratch/" chk=000021566.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 000021566 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 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 14 15 16 16 16 17 17 17 18 18 5 6 8 5 7 9 18 12 19 13 20 14 21 15 22 12 14 16 13 15 17 23 24 25 26 27 28 29 30 31 32 1.7413 1.7414 1.4546 1.3947 1.395 1.4976 1.3736 1.3739 1.3682 1.3948 1.0874 1.3949 1.0859 1.395 1.0873 1.3949 1.0859 1.395 1.3949 1.4914 1.395 1.3949 1.4914 1.0867 1.0868 1.0868 1.0868 1.0953 1.0954 1.0944 1.0945 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 5 5 7 3 3 4 3 3 12 4 4 13 3 3 14 4 4 15 12 12 14 13 13 15 6 6 10 7 7 11 8 8 10 9 9 11 10 10 10 27 27 28 11 11 11 30 30 31 1 1 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 16 16 16 17 17 17 17 17 17 18 18 18 6 8 8 7 9 9 4 18 18 12 19 19 13 20 20 14 21 21 15 22 22 14 16 16 15 17 17 10 23 23 11 24 24 10 25 25 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 5 5 119.9906 120.0029 120.0065 118.4385 118.4416 123.1199 120.8907 121.0711 118.0383 120.0027 120.9576 119.0396 118.4423 122.0964 119.4612 119.9949 120.9615 119.0436 118.4419 122.0915 119.4666 119.9962 119.995 120.0089 119.9915 120.0018 120.0068 120.0021 119.3169 120.6809 120.0056 119.3101 120.6842 119.9976 119.3147 120.6876 119.9988 119.3048 120.6962 111.1472 111.14 110.0689 106.9859 108.6962 108.7018 110.0646 111.1536 111.1384 108.6964 108.6925 106.9945 114.3266 123.8764 121.7971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 5 5 8 8 5 5 6 6 7 7 9 9 5 5 9 9 5 5 7 7 3 3 4 4 3 3 19 19 4 4 20 20 3 3 21 21 4 4 22 22 14 14 16 16 12 12 16 16 12 12 12 14 14 14 15 15 17 17 13 13 17 17 13 13 13 15 15 15 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 18 18 18 18 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 17 17 4 18 4 18 12 19 12 19 14 21 14 21 3 18 3 18 13 20 13 20 15 22 15 22 1 2 1 2 10 23 10 23 11 24 11 24 10 25 10 25 11 26 11 26 6 23 6 23 8 25 8 25 27 28 29 27 28 29 7 24 7 24 9 26 9 26 30 31 32 30 31 32 90.0066 -89.9937 -89.9519 90.0478 -179.9567 0.1291 0.0018 -179.9124 179.9614 -0.1319 0.0028 179.9095 89.9932 -90.0066 -89.966 90.0342 -179.9536 0.1241 0.0036 -179.9187 179.96 -0.1228 0.0028 179.9201 -179.9637 0.0433 0.036 -179.957 -0.0088 -179.8842 179.907 0.0317 -0.0105 -179.8819 179.9139 0.0425 -0.0005 179.8733 -179.909 -0.0352 -0.0022 179.8833 -179.9217 -0.0363 0.0111 179.8848 179.9704 -0.1559 -0.0065 -179.8785 -179.9657 0.1622 -149.6833 -30.6446 89.8372 30.276 149.3147 -90.2035 0.0112 179.8808 179.9701 -0.1603 -0.0047 -179.8886 -179.9636 0.1525 89.8867 -149.6323 -30.5796 -90.1544 30.3266 149.3794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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 32 32 32 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= 10440 NPrTT= 51778 LenC2= 9147 LenP2D= 29047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.56D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00828 0.00880 0.00907 0.01587 0.01631 0.01701 0.01706 0.01908 0.02024 0.02115 0.02143 0.02156 0.02156 0.02158 0.02167 0.02172 0.02203 0.02211 0.02279 0.02307 0.02340 0.02515 0.02926 0.03890 0.06618 0.07166 0.07297 0.07301 0.12930 0.14495 0.15802 0.15940 0.15977 0.15991 0.15999 0.16001 0.16001 0.16007 0.16008 0.16014 0.16065 0.16440 0.16735 0.18938 0.21982 0.22015 0.22436 0.23177 0.23663 0.24083 0.24768 0.24886 0.24996 0.25042 0.25829 0.27876 0.28227 0.32099 0.33215 0.33289 0.34057 0.34194 0.34205 0.34247 0.34272 0.34319 0.34474 0.35120 0.35179 0.35184 0.35190 0.35195 0.35261 0.35337 0.35956 0.41054 0.42121 0.42411 0.43002 0.45395 0.46230 0.46464 0.46536 0.46748 0.46993 0.48310 0.49712 0.51146 0.58023 RFO step: Lambda=-2.25804972D-07. 1 2 3 0.00344120 0.00000428 0.00000000 0.00000284 0.00000031 0.00000031 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 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 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 3.42876 3.42967 2.83508 2.68292 2.68449 2.83427 2.68293 2.68467 2.58062 2.66475 2.06887 2.66471 2.06899 2.66405 2.07012 2.66393 2.07021 2.68167 2.68184 2.86909 2.68164 2.68195 2.86895 2.07273 2.07272 2.07265 2.07262 2.08663 2.08677 2.09306 2.09309 2.08663 2.08678 2.13308 2.08542 2.06356 2.13320 2.08573 2.06313 2.02757 2.12779 2.12782 2.10623 2.08756 2.08926 2.10654 2.08751 2.08900 2.10825 2.08292 2.09201 2.10846 2.08284 2.09188 2.05638 2.11333 2.11340 2.05619 2.11344 2.11348 2.11690 2.08310 2.08318 2.11692 2.08283 2.08343 2.11477 2.08434 2.08407 2.11486 2.08408 2.08424 1.94692 1.94763 1.93607 1.88723 1.87161 1.87084 1.93607 1.94699 1.94773 1.87154 1.87076 1.88720 1.94137 2.17101 2.17080 2.26889 -0.87205 -0.82082 2.32142 -3.10197 0.02182 -0.01164 3.11215 3.11426 -0.02740 0.02249 -3.11917 2.27016 -0.87208 -0.81953 2.32141 -3.10213 0.02157 -0.01179 3.11190 3.11436 -0.02740 0.02259 -3.11917 3.01090 -0.13004 -0.13001 3.01224 -0.00836 3.13003 -3.13213 0.00626 -0.00837 3.13027 -3.13204 0.00659 -0.01365 3.13215 3.12802 -0.00937 -0.01354 3.13211 3.12822 -0.00932 0.01731 -3.12108 -3.11184 0.03296 -0.00638 3.13101 3.12277 -0.02303 -2.64994 -0.53685 1.54795 0.50450 2.61759 -1.58079 0.01753 -3.12111 -3.11153 0.03302 -0.00665 3.13089 3.12241 -0.02323 1.54602 -2.65191 -0.53874 -1.58262 0.50263 2.61580 0.00014 0.00001 -0.00009 0.00003 0.00004 0.00010 0.00003 -0.00001 -0.00007 -0.00003 0.00000 -0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00005 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00006 -0.00002 0.00002 0.00000 0.00014 -0.00004 -0.00010 0.00003 -0.00003 0.00001 -0.00001 -0.00002 0.00004 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00002 -0.00004 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00016 -0.00018 0.00011 0.00013 0.00037 0.00004 0.00001 -0.00002 -0.00007 -0.00004 -0.00005 -0.00005 -0.00007 -0.00002 -0.00004 -0.00005 -0.00006 -0.00003 -0.00005 -0.00008 -0.00005 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00003 -0.00002 0.00040 -0.00012 -0.00027 -0.00012 0.00012 0.00002 0.00013 0.00059 -0.00072 0.00012 -0.00004 -0.00008 -0.00002 -0.00013 0.00015 0.00016 -0.00013 -0.00003 -0.00004 -0.00006 0.00009 -0.00005 0.00001 0.00005 0.00006 -0.00005 -0.00002 0.00005 0.00001 -0.00006 -0.00002 0.00010 -0.00008 0.00000 0.00002 -0.00002 0.00000 0.00011 -0.00011 0.00005 0.00001 -0.00016 -0.00011 0.00011 0.00011 -0.00014 0.00004 0.00000 0.00012 0.00011 -0.00011 -0.00008 -0.00010 0.00018 0.00331 0.00276 0.00335 0.00280 -0.00016 -0.00019 -0.00019 -0.00022 0.00008 0.00014 0.00010 0.00016 -0.00184 -0.00128 -0.00238 -0.00183 -0.00015 -0.00013 0.00039 0.00041 0.00007 0.00045 -0.00045 -0.00007 0.00027 -0.00046 -0.00031 -0.00104 0.00010 -0.00033 0.00012 -0.00030 -0.00012 -0.00058 -0.00014 -0.00061 0.00010 0.00018 0.00003 0.00012 0.00025 0.00037 -0.00013 -0.00001 0.00010 0.00052 -0.00019 0.00024 -0.00019 -0.00028 0.00009 0.00001 -0.00033 -0.00043 -0.00039 -0.00062 -0.00072 -0.00068 -0.00009 0.00037 -0.00012 0.00034 0.00003 -0.00009 0.00006 -0.00007 -0.00047 -0.00039 -0.00051 -0.00050 -0.00042 -0.00054 0.00049 -0.00013 -0.00023 0.00003 0.00007 0.00004 0.00001 -0.00006 -0.00004 -0.00004 0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00007 0.00000 0.00004 0.00002 0.00004 0.00007 -0.00001 0.00007 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00005 -0.00007 0.00001 0.00003 -0.00011 0.00015 -0.00002 -0.00024 0.00005 0.00018 0.00031 -0.00014 -0.00017 0.00001 -0.00005 0.00004 -0.00012 -0.00008 0.00020 0.00002 -0.00003 0.00001 -0.00009 0.00001 0.00007 0.00000 -0.00007 0.00006 0.00008 -0.00012 0.00004 0.00002 0.00001 -0.00003 -0.00001 0.00008 -0.00007 -0.00002 0.00002 0.00000 -0.00005 0.00009 -0.00004 0.00010 0.00003 -0.00004 -0.00015 0.00004 0.00002 -0.00008 0.00007 0.00001 0.00009 0.00003 -0.00013 0.00000 -0.00014 0.00015 0.00028 0.00021 -0.00019 -0.00026 -0.00025 -0.00034 0.00022 0.00013 0.00027 0.00034 -0.00018 -0.00010 -0.00141 -0.00134 -0.00129 -0.00123 -0.00011 0.00018 -0.00023 0.00006 0.00024 -0.00001 0.00036 0.00011 0.00056 0.00032 0.00049 0.00025 -0.00016 -0.00012 -0.00007 -0.00003 0.00001 0.00011 -0.00028 -0.00017 0.00007 0.00012 -0.00001 0.00005 -0.00028 -0.00023 -0.00002 0.00003 0.00005 0.00001 0.00041 0.00037 0.00000 -0.00005 -0.00037 -0.00042 -0.00085 -0.00095 -0.00094 -0.00047 -0.00057 -0.00056 0.00008 -0.00002 0.00031 0.00021 0.00005 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0.00043 -0.00009 0.00003 0.00083 -0.00014 0.00018 -0.00079 -0.00006 -0.00045 0.00006 -0.00033 -0.00011 -0.00047 -0.00042 -0.00078 0.00016 0.00030 0.00003 0.00016 -0.00003 0.00014 -0.00016 0.00001 0.00015 0.00053 0.00023 0.00061 -0.00020 -0.00033 -0.00028 -0.00041 -0.00118 -0.00137 -0.00133 -0.00109 -0.00129 -0.00124 -0.00001 0.00035 0.00019 0.00055 0.00008 -0.00009 -0.00012 -0.00029 -0.00140 -0.00121 -0.00143 -0.00119 -0.00100 -0.00122 3.42923 3.42970 2.83468 2.68306 2.68469 2.83468 2.68298 2.68462 2.58056 2.66463 2.06885 2.66464 2.06895 2.66397 2.07012 2.66397 2.07017 2.68164 2.68183 2.86908 2.68163 2.68188 2.86905 2.07273 2.07273 2.07264 2.07263 2.08662 2.08679 2.09304 2.09305 2.08661 2.08679 2.13337 2.08545 2.06326 2.13284 2.08590 2.06333 2.02801 2.12824 2.12693 2.10636 2.08746 2.08923 2.10641 2.08730 2.08935 2.10843 2.08276 2.09199 2.10833 2.08280 2.09205 2.05633 2.11327 2.11351 2.05633 2.11327 2.11351 2.11697 2.08312 2.08309 2.11689 2.08301 2.08328 2.11475 2.08438 2.08405 2.11480 2.08428 2.08409 1.94707 1.94767 1.93587 1.88697 1.87175 1.87096 1.93584 1.94709 1.94774 1.87176 1.87091 1.88696 1.94129 2.17077 2.17113 2.27248 -0.86907 -0.81766 2.32397 -3.10238 0.02129 -0.01161 3.11206 3.11462 -0.02691 0.02241 -3.11912 2.26692 -0.87470 -0.82320 2.31836 -3.10239 0.02161 -0.01163 3.11237 3.11467 -0.02697 0.02250 -3.11914 3.01173 -0.13018 -0.12983 3.01145 -0.00842 3.12958 -3.13207 0.00593 -0.00848 3.12980 -3.13246 0.00582 -0.01348 3.13245 3.12804 -0.00921 -0.01357 3.13225 3.12807 -0.00930 0.01746 -3.12055 -3.11161 0.03357 -0.00657 3.13068 3.12249 -0.02344 -2.65112 -0.53823 1.54662 0.50341 2.61630 -1.58203 0.01751 -3.12076 -3.11134 0.03357 -0.00656 3.13081 3.12229 -0.02353 1.54462 -2.65312 -0.54018 -1.58381 0.50164 2.61458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000027 0.009868 0.003441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.371071e-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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 14 15 16 16 16 17 17 17 18 18 5 6 8 5 7 9 18 12 19 13 20 14 21 15 22 12 14 16 13 15 17 23 24 25 26 27 28 29 30 31 32 1.8144 1.8149 1.5003 1.4197 1.4206 1.4998 1.4197 1.4207 1.3656 1.4101 1.0948 1.4101 1.0949 1.4098 1.0955 1.4097 1.0955 1.4191 1.4192 1.5183 1.4191 1.4192 1.5182 1.0968 1.0968 1.0968 1.0968 1.1042 1.1043 1.1076 1.1076 1.1042 1.1043 -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 = -0.0001|-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 = -0.0001|-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 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 5 5 6 5 5 7 3 3 4 3 3 12 4 4 13 3 3 14 4 4 15 12 12 14 13 13 15 6 6 10 7 7 11 8 8 10 9 9 11 10 10 10 27 27 28 11 11 11 30 30 31 1 1 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 16 16 16 17 17 17 17 17 17 18 18 18 6 8 8 7 9 9 4 18 18 12 19 19 13 20 20 14 21 21 15 22 22 14 16 16 15 17 17 10 23 23 11 24 24 10 25 25 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 5 5 122.2167 119.4856 118.2333 122.2233 119.5037 118.2086 116.1711 121.9137 121.9153 120.6783 119.6082 119.7056 120.6959 119.6056 119.6906 120.7939 119.3428 119.8634 120.8058 119.338 119.8561 117.8222 121.0849 121.089 117.8111 121.0913 121.0936 121.2897 119.3527 119.3574 121.2908 119.3375 119.3715 121.1674 119.4239 119.4083 121.1723 119.409 119.4183 111.5503 111.5912 110.9288 108.1301 107.2352 107.1912 110.9286 111.5542 111.5965 107.2314 107.1869 108.1285 111.2325 124.39 124.3775 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 5 5 8 8 5 5 6 6 7 7 9 9 5 5 9 9 5 5 7 7 3 3 4 4 3 3 19 19 4 4 20 20 3 3 21 21 4 4 22 22 14 14 16 16 12 12 16 16 12 12 12 14 14 14 15 15 17 17 13 13 17 17 13 13 13 15 15 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 18 18 18 18 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 17 4 18 4 18 12 19 12 19 14 21 14 21 3 18 3 18 13 20 13 20 15 22 15 22 1 2 1 2 10 23 10 23 11 24 11 24 10 25 10 25 11 26 11 26 6 23 6 23 8 25 8 25 27 28 29 27 28 29 7 24 7 24 9 26 9 26 30 31 32 30 31 129.9979 -49.9648 -47.0296 133.0078 -177.73 1.25 -0.6669 178.313 178.4342 -1.5698 1.2886 -178.7154 130.0709 -49.9665 -46.9554 133.0072 -177.7387 1.2357 -0.6755 178.2988 178.4396 -1.57 1.2943 -178.7153 172.5116 -7.4509 -7.4489 172.5885 -0.479 179.3376 -179.458 0.3586 -0.4794 179.3512 -179.4529 0.3777 -0.7819 179.459 179.2221 -0.537 -0.7756 179.4565 179.2341 -0.5338 0.9917 -178.8249 -178.2951 1.8883 -0.3654 179.3937 178.9215 -1.3195 -151.8306 -30.7595 88.6908 28.9059 149.977 -90.5728 1.0041 -178.8265 -178.2777 1.8917 -0.3808 179.3871 178.901 -1.3312 88.5805 -151.9431 -30.8676 -90.6776 28.7987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.07719999999983 AuxInfo=1/0/N:16,17,12,14,13,15,6,8,7,9,10,11,3,4,5,18,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV: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/rA:32ClClC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s3;s4;;;s6s10;s7s11;s8s10;s9s11;s10;s11;s1s2s5;s6;s7;s8;s9;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.926296 0.000000 4.097554 3.045506 0.000000 3.045336 4.097520 2.568169 0.000000 2.749596 2.723134 1.454562 1.497645 0.000000 4.916770 3.622453 1.394686 3.411912 2.467585 0.000000 3.589928 4.873759 3.379080 1.373597 2.467593 4.455343 0.000000 4.917017 3.624322 1.394980 3.411862 2.467991 2.416000 3.743316 0.000000 3.591167 4.873604 3.379115 1.373879 2.467870 3.743422 2.415900 4.455241 0.000000 6.807132 4.969065 2.789789 5.174953 4.244350 2.416111 5.785740 2.416103 5.785451 0.000000 4.907621 6.756092 5.144428 2.746712 4.244357 5.785802 2.416161 5.785408 2.416079 7.382538 0.000000 6.240795 4.564028 2.415827 4.661819 3.746703 1.394832 5.556770 2.789786 5.003829 1.395024 6.891469 0.000000 4.511012 6.192517 4.631209 2.378583 3.746739 5.556787 1.394907 5.003758 2.789666 6.891431 1.394957 6.625613 0.000000 6.241133 4.565580 2.416136 4.661965 3.747128 2.789854 5.004170 1.395006 5.556658 1.394903 6.891332 2.416100 6.169329 0.000000 4.511981 6.192429 4.631343 2.378851 3.747003 5.004195 2.789808 5.556598 1.394944 6.891316 1.394920 6.169335 2.416000 6.625493 0.000000 8.277658 6.270751 4.281192 6.629761 5.735753 3.781880 7.186731 3.782035 7.186248 1.491403 8.710312 2.500120 8.233820 2.500191 8.233530 0.000000 6.200925 8.224047 6.600938 4.238094 5.735739 7.186730 3.781965 7.186184 3.781961 8.710268 1.491382 8.233798 2.500130 8.233514 2.500161 9.975552 0.000000 1.741341 1.741436 2.458037 2.457907 1.368203 3.316536 3.275531 3.317328 3.275994 5.087677 5.034894 4.573863 4.524907 4.574568 4.525278 6.548199 6.492828 0.000000 4.774399 3.795725 2.165128 3.470066 2.701020 1.087378 4.711106 3.407786 3.430034 3.394974 5.691966 2.144856 5.698456 3.877122 4.695065 4.643806 7.054862 3.384532 0.000000 3.772090 4.729861 3.433583 2.156648 2.693218 4.703753 1.085923 3.423446 3.403573 5.685687 3.396555 5.691553 2.148260 4.689327 3.875696 7.049158 4.647031 3.346922 5.152966 0.000000 4.774786 3.798816 2.165359 3.469923 2.701591 3.407682 3.429685 1.087289 4.710965 3.394903 5.691234 3.876966 4.694254 2.144983 5.698066 4.643990 7.053861 3.385828 4.317201 2.821209 0.000000 3.774072 4.729378 3.433440 2.156841 2.693470 3.423216 3.403485 4.703569 1.085909 5.684985 3.396513 4.688507 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9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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|31 H 1S|2S|32 H 1S|2S 0.74384 1.22401 0.97475 1.00963 1.09568 0.90538 1.78814 1.79758 1.80234 0.22805 0.22715 0.22737 0.74201 0.86438 0.91793 0.62087 0.81399 0.94902 0.74384 1.22401 0.97467 1.00983 1.09407 0.90892 1.78856 1.79729 1.80231 0.22803 0.22719 0.22740 0.74722 0.86047 0.91724 0.62887 0.80836 0.95055 1.17428 0.81383 0.75341 0.41411 0.87813 0.82829 0.93454 -0.09290 0.14554 -0.18367 1.17429 0.81383 0.75368 0.40393 0.86973 0.82706 0.94385 -0.08865 0.14723 -0.18949 1.17430 0.81382 0.74523 0.41618 0.92388 0.89009 0.79711 -0.10414 -0.14474 0.24128 1.17436 0.81394 0.75361 0.52996 0.89155 0.80370 0.93532 0.11455 0.18858 0.16145 1.17433 0.81395 0.75301 0.52297 0.89387 0.80858 0.94191 0.11530 0.18302 0.16338 1.17436 0.81394 0.75361 0.53010 0.89147 0.80361 0.93527 0.11465 0.18864 0.16149 1.17433 0.81395 0.75301 0.52307 0.89384 0.80853 0.94183 0.11537 0.18308 0.16333 1.17437 0.81400 0.76035 0.35452 0.87637 0.79570 0.92919 -0.03919 0.10915 -0.23867 1.17437 0.81401 0.76013 0.35141 0.87621 0.79833 0.92845 -0.03714 0.10866 -0.24009 1.17435 0.81400 0.75190 0.53221 0.89094 0.80888 0.93598 0.13346 0.21957 0.14259 1.17435 0.81400 0.75211 0.53337 0.89012 0.80827 0.93614 0.13523 0.21792 0.14585 1.17435 0.81400 0.75191 0.53226 0.89089 0.80885 0.93596 0.13383 0.21981 0.14269 1.17435 0.81400 0.75212 0.53334 0.89010 0.80825 0.93614 0.13546 0.21806 0.14599 1.17415 0.81429 0.72560 0.71606 0.89937 0.91705 0.93962 0.16817 0.21260 0.24805 1.17415 0.81429 0.72556 0.71639 0.89953 0.91678 0.93970 0.16906 0.21231 0.24834 1.17445 0.81384 0.74246 0.78267 0.74697 0.89628 0.91259 0.06550 0.10745 0.31646 0.51983 0.24139 0.51984 0.23462 0.51986 0.24134 0.51985 0.23465 0.52058 0.24036 0.52080 0.23968 0.52053 0.24043 0.52080 0.23966 0.51399 0.26089 0.51392 0.26096 0.51183 0.24956 0.51191 0.24981 0.51402 0.26081 0.51400 0.26082 -0.0080 2.5567 0.0003 2.5567 -104.7970 -126.4115 -108.3391 0.1645 0.0069 -0.0010 8.3855 -13.2290 4.8434 0.1645 0.0069 -0.0010 3.1414 127.9542 -0.0018 -0.1014 78.3772 0.0058 0.6734 44.9255 0.0022 -0.0170 -5132.6328 -2506.3329 -578.1727 -1.2977 0.1071 -3.3322 0.0187 -0.1093 -0.0016 -1273.3581 -949.3504 -515.1490 -0.0093 -0.0052 -1.3282 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 0 263.07719999999983 AuxInfo=1/0/N:16,17,12,14,13,15,6,8,7,9,10,11,3,4,5,18,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV: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/rA:32ClClC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s3;s4;;;s6s10;s7s11;s8s10;s9s11;s10;s11;s1s2s5;s6;s7;s8;s9;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.995186 0.000000 4.216580 3.196420 0.000000 3.196265 4.216625 2.546593 0.000000 2.820646 2.820925 1.500260 1.499833 0.000000 4.858498 3.242941 1.419738 3.721790 2.556856 0.000000 3.242997 4.859183 3.722313 1.419747 2.556568 4.999210 0.000000 5.279860 4.328198 1.420571 3.042544 2.523251 2.437593 3.978831 0.000000 4.328208 5.279848 3.042261 1.420664 2.523191 3.977921 2.437366 3.368799 0.000000 7.027976 5.264392 2.871548 5.180634 4.371074 2.465928 6.327775 2.464205 5.177282 0.000000 5.264439 7.028411 5.181000 2.871921 4.371028 6.327392 2.465910 5.178299 2.464260 7.301529 0.000000 6.255004 4.373385 2.459069 4.879593 3.846562 1.410123 6.148964 2.811531 4.938841 1.419077 7.277590 0.000000 4.373394 6.255612 4.880104 2.459274 3.846339 6.148846 1.410104 4.939953 2.811414 7.277990 1.419061 7.215731 0.000000 6.585612 5.221809 2.460884 4.388868 3.825237 2.814339 5.357149 1.409754 4.471971 1.419169 6.313880 2.430580 6.224911 0.000000 5.221806 6.585640 4.388691 2.461057 3.825095 5.356220 2.814126 4.472271 1.409692 6.312987 1.419224 6.223780 2.430472 5.492400 0.000000 8.527562 6.593683 4.389565 6.658478 5.889221 3.858904 7.784606 3.857821 6.550315 1.518256 8.612692 2.558061 8.669779 2.558191 7.591616 0.000000 6.593540 8.527892 6.658824 4.389859 5.889097 7.784122 3.858861 6.551485 3.857809 8.612778 1.518182 8.669311 2.558062 7.592729 2.558232 9.843806 0.000000 1.814423 1.814901 2.506349 2.505990 1.365608 3.141664 3.141421 3.655520 3.655462 5.247553 5.247422 4.505955 4.505686 4.875465 4.875297 6.736539 6.736265 0.000000 4.507023 2.897645 2.179477 4.008072 2.778758 1.094798 5.282774 3.432910 4.296659 3.451861 6.662430 2.171882 6.464050 3.908998 5.688602 4.729001 8.124414 2.971876 0.000000 2.897889 4.508186 4.008950 2.179508 2.778611 5.283321 1.094861 4.297754 3.432814 6.663373 3.451792 6.464793 2.171754 5.689869 3.908844 8.125566 4.728877 2.971791 5.529860 0.000000 5.278144 4.792884 2.177893 2.804283 2.718748 3.431677 3.400070 1.095462 3.239828 3.452327 4.565189 3.906897 4.229238 2.173796 4.111053 4.730967 5.877376 3.873883 4.340901 3.703073 0.000000 4.792978 5.277957 2.803606 2.177965 2.718897 3.398733 3.431543 3.239267 1.095510 4.563390 3.452369 4.227477 3.906828 4.110007 2.173703 5.875334 4.730919 3.874034 3.701855 4.340932 3.440181 0.000000 6.907635 4.854749 3.446718 5.803855 4.724139 2.169753 7.112160 3.908246 5.800107 2.177845 8.203221 1.096842 8.186830 3.427613 7.083147 2.762478 9.582481 5.220298 2.490311 7.424236 5.003552 4.990913 0.000000 4.854393 6.908099 5.804372 3.446750 4.723689 7.112087 2.169566 5.801343 3.908123 8.203917 2.177979 8.187004 1.096836 7.084563 3.427639 9.583363 2.762798 5.219697 7.423426 2.489817 4.992773 5.003478 9.176805 0.000000 7.434517 6.168878 3.448668 5.057620 4.692691 3.911101 5.858737 2.170160 5.083128 2.178448 6.630248 3.427955 6.578325 1.096801 5.910305 2.763415 7.787112 5.780889 5.005760 6.187965 2.494065 4.817430 4.339176 7.360412 0.000000 6.168779 7.434199 5.057009 3.448689 4.692403 5.857270 3.910868 5.082990 2.169929 6.628634 2.178592 6.576489 3.427930 5.909726 1.096784 7.785123 2.763693 5.780588 6.186243 5.005587 4.818133 2.493650 7.358171 4.339379 6.273629 0.000000 9.120534 7.402479 4.910515 6.943157 6.377197 4.617873 7.995822 4.111575 6.718987 2.180809 8.592645 3.433572 8.741736 2.721087 7.603621 1.104195 9.714983 7.359997 5.563274 8.399039 4.808687 6.091566 3.759662 9.628030 2.514042 7.718224 0.000000 8.951061 6.996367 4.910876 7.176817 6.387519 4.119368 8.402955 4.611407 6.946383 2.181378 9.127402 2.729069 9.280803 3.428427 7.996161 1.104272 10.346029 7.189011 4.815423 8.803816 5.557257 6.138887 2.525819 10.247952 3.752583 8.090444 1.788159 0.000000 8.880503 6.678872 4.882400 7.263247 6.361246 4.345416 8.315096 4.357107 7.330914 2.175605 9.361269 3.081256 9.283166 3.094754 8.422894 1.107601 10.632421 7.066679 5.172733 8.526637 5.192467 6.729277 3.189675 10.143198 3.210553 8.704407 1.780665 1.780224 0.000000 6.678056 8.880276 7.263496 4.882532 6.360918 8.314501 4.344740 7.331999 4.357527 9.361375 2.175548 9.282666 3.080485 8.424002 3.095544 10.632481 1.107615 7.065961 8.525321 5.171726 6.731133 5.193087 10.142306 3.188669 8.706394 3.212178 10.566428 11.071988 11.438673 0.000000 7.402113 9.120863 6.943692 4.910902 6.377235 7.995370 4.618121 6.720689 4.111399 8.593048 2.180792 8.741344 3.433927 7.605298 2.720791 9.715285 1.104195 7.359777 8.397772 5.563577 6.094360 4.808321 9.627047 3.760537 7.720982 2.513604 9.491849 10.172950 10.566666 1.780633 0.000000 6.997124 8.952053 7.177264 4.911362 6.387590 8.402698 4.119827 6.947397 4.611277 9.127438 2.181382 9.280467 2.729644 7.997072 3.428187 10.345956 1.104275 7.189215 8.803017 4.815889 6.140663 5.556987 10.247272 2.527114 8.092116 3.752305 10.172585 10.936131 11.071838 1.780187 1.788144 0.000000 0.4019340 0.2448860 0.1626313 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= 215 215 216 216 216 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 51778 LenC2= 9113 LenP2D= 28817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.34D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 215 215 215 215 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1536.77672724752 -1534.15566142750 2.621065820018 -1536.93704948715 -2.781388059650 -1537.13844589260 -0.201396405444 -1537.14239767952 -0.003951786923 -1537.16011751404 -0.017719834515 -1537.16084394613 -0.000726432099 -1537.16097619334 -0.000132247202 -1537.16098160419 -0.000005410850 -1537.16134828706 -0.000366682871 -1537.16134878805 -0.000000500994 -1537.16134883333 -0.000000045281 -1537.16134910880 -0.000000275472 -1537.16134917798 -0.000000069174 -1537.16134918088 -0.000000002904 -1537.16134918113 -0.000000000248 -1537.16134918116 -0.000000000031 -1537.16134918116 -0.000000000003 -1537.16134918 18 1.532566118273e+03 -6.523973334785e+03 2.002071818038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.16047184e-03 1.00588710e+00 1.12907925e-04 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 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026511640 -0.016248192 -0.000001194 0.027526506 -0.020260666 0.000000607 -0.001206193 0.001524980 -0.000197324 0.047012852 -0.022101183 0.000197606 -0.023995898 -0.032733381 -0.000013818 0.002086690 0.001775598 0.012577920 -0.013673206 0.008532323 -0.022920147 0.002083089 0.001775470 -0.012305888 -0.013562073 0.008468430 0.022695011 0.011607880 0.009223611 0.000072401 -0.011214184 0.009109767 -0.000008788 -0.003271131 -0.001944875 0.008156827 0.001183161 -0.000923600 -0.011307312 -0.003411248 -0.002011517 -0.008280611 0.001274074 -0.000943404 0.011331519 0.005306352 0.007241568 0.000024533 -0.005377183 0.007167015 -0.000011246 0.004081994 0.038880319 0.000006855 -0.004309065 -0.002760363 0.003552717 0.004657392 -0.002903608 -0.003516150 -0.004338107 -0.002770447 -0.003603030 0.004661876 -0.002903446 0.003525605 0.004056789 0.002613767 0.004647249 -0.004378170 0.002846759 -0.004495963 0.004019355 0.002601882 -0.004579466 -0.004383011 0.002845112 0.004477611 0.002917344 0.002068101 -0.005330633 0.002907865 0.002049335 0.005281633 0.008531582 -0.002281236 0.000029388 -0.008507306 -0.002161363 -0.000012281 -0.002886967 0.002099880 0.005317601 -0.002889417 0.002123366 -0.005311229 0.047012852 0.010980696 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1537.18509061708 -1537.18544351655 -0.000352899474 -1537.18544408371 -0.000000567157 -1537.18554637894 -0.000102295234 -1537.18554521475 0.000001164192 -1537.18554720545 -0.000001990694 -1537.18554751238 -0.000000306933 -1537.18554765309 -0.000000140711 -1537.18554765621 -0.000000003124 -1537.18554765651 -0.000000000297 -1537.18554765655 -0.000000000045 -1537.18554765656 -0.000000000005 -1537.18554766 12 1.531287466559e+03 -6.468140263008e+03 1.974867826703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.715766 -100.715706 -10.005850 -9.940235 -9.924131 -9.924109 -9.920921 -9.920909 -9.909704 -9.909697 -9.909097 -9.909094 -9.906408 -9.906406 -9.906385 -9.906378 -9.896019 -9.896013 -9.194623 -9.194547 -7.020839 -7.020773 -7.006526 -7.006461 -7.006018 -7.005952 -0.831322 -0.789503 -0.781099 -0.757041 -0.737022 -0.702204 -0.678165 -0.677091 -0.673165 -0.622614 -0.613968 -0.555843 -0.551789 -0.537144 -0.530300 -0.496681 -0.466760 -0.446590 -0.422255 -0.420823 -0.413760 -0.406804 -0.400552 -0.383097 -0.376601 -0.376228 -0.374919 -0.374830 -0.357334 -0.351622 -0.342635 -0.339015 -0.321624 -0.317591 -0.316179 -0.305251 -0.300741 -0.299119 -0.289925 -0.279526 -0.266655 -0.244413 -0.231717 -0.225924 -0.223853 -0.194246 -0.072140 -0.057528 -0.045403 -0.035214 -0.034938 0.003488 0.005598 0.084030 0.086702 0.094188 0.097585 0.101403 0.102344 0.133401 0.135564 0.144181 0.146778 0.147882 0.152586 0.154318 0.159282 0.164628 0.167366 0.172633 0.175394 0.187578 0.200463 0.200878 0.217500 0.219189 0.234102 0.244556 0.244967 0.252807 0.255464 0.261397 0.269437 0.282659 0.290445 0.310907 0.313925 0.318084 0.321451 0.329897 0.335413 0.345746 0.349576 0.352257 0.359153 0.361252 0.365887 0.375741 0.378653 0.389578 0.391253 0.400262 0.403756 0.407400 0.409280 0.412296 0.420271 0.423682 0.435580 0.437628 0.448502 0.467547 0.470634 0.474096 0.495111 0.513883 0.517260 0.521414 0.521649 0.539016 0.551593 0.563573 0.607922 0.610689 0.630752 0.634635 0.643821 0.647360 0.666921 0.675107 0.694640 0.711854 0.717754 0.726929 0.754872 0.756998 0.775542 0.778173 0.780910 0.838423 0.859394 0.866421 0.890764 0.890975 0.906496 0.917972 0.956068 0.964387 0.974855 0.988696 1.001559 1.006678 1.041041 1.044987 1.067605 1.077670 1.081628 1.086616 1.095111 1.108289 1.141721 1.172867 1.182870 1.203794 1.217757 1.237569 1.271760 1.293384 1.376523 1.403803 1.480152 1.480430 5.871120 5.883871 5.887137 5.909177 5.911451 5.942140 8.730900 8.880375 22.271502 22.415156 22.474651 22.563324 22.569233 22.573139 22.577811 22.621456 22.639475 22.657906 22.669329 22.701280 22.707512 22.709135 22.782794 22.784830 217.620897 217.792665 137.016846 137.016849 15.957234 15.954325 15.953437 15.955172 15.956531 15.956644 15.953977 15.954631 15.954052 15.954366 15.954461 15.954526 15.954918 15.955400 15.956061 15.956086 21.398311 21.398270 20.478682 20.478694 20.497837 20.497845 20.498109 20.498121 2.263501 1.654347 1.512556 3.119707 1.701020 1.567256 1.617965 1.607847 1.660073 1.523290 1.737317 1.480598 1.424961 1.701938 1.484327 1.516212 1.184751 1.710670 1.267951 1.297450 1.506321 1.381186 1.636626 1.341179 1.025401 0.947395 1.110182 1.173911 1.596696 1.335325 1.170801 1.471657 1.227490 1.159040 1.365431 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-0.40976 0.10148 -0.00676 0.13278 0.32948 -0.14454 0.00507 -0.07312 0.08167 0.17895 -0.13738 -0.05454 0.10134 -0.07935 0.07802 -0.14121 -0.00380 0.04322 -0.16184 -0.06766 -0.34481 -0.08205 -0.00417 -0.65179 -1.01527 0.71465 -0.17007 -0.05941 0.19528 -0.01915 0.26234 -0.15259 0.34591 0.53013 -0.58155 1.08995 0.05154 1.58189 -0.94525 -0.39681 0.19575 0.27396 -0.15989 -0.00940 -0.28387 -0.22438 0.28135 0.55679 0.52856 0.06936 0.00084 -0.00415 -0.00722 -0.00721 -0.00531 0.00033 0.00809 0.00756 0.01061 -0.01235 -0.01722 -0.04262 -0.00489 -0.00438 -0.01954 0.02835 -0.00921 -0.01802 -0.07988 -0.09660 0.06624 -0.02513 -0.00243 -0.01073 -0.00852 -0.00045 0.00316 -0.00269 -0.00372 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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|31 H 1S|2S|32 H 1S|2S 0.74385 1.22399 0.97497 1.00985 1.09638 0.91232 1.78823 1.79637 1.80241 0.22838 0.22753 0.22764 0.73882 0.84526 0.91572 0.65607 0.82003 0.96130 0.74385 1.22399 0.97497 1.00985 1.09637 0.91237 1.78842 1.79618 1.80241 0.22836 0.22755 0.22764 0.74122 0.84274 0.91570 0.65955 0.81687 0.96140 1.17435 0.81387 0.74833 0.47957 0.86959 0.86188 0.86875 -0.06302 0.01506 -0.06118 1.17435 0.81387 0.74834 0.47943 0.86949 0.86206 0.86881 -0.06166 0.01394 -0.06142 1.17434 0.81389 0.75180 0.33212 0.90716 0.89347 0.79900 -0.12075 -0.28087 0.22227 1.17440 0.81397 0.75298 0.55243 0.87841 0.86898 0.85985 0.08896 0.20969 0.18529 1.17440 0.81397 0.75297 0.55240 0.87747 0.86978 0.85995 0.08964 0.20887 0.18540 1.17440 0.81396 0.75340 0.55829 0.90295 0.84862 0.85623 0.13790 0.12761 0.20471 1.17440 0.81396 0.75340 0.55831 0.90227 0.84922 0.85625 0.13933 0.12634 0.20454 1.17444 0.81405 0.75906 0.39786 0.87106 0.84491 0.84849 -0.05386 -0.03135 -0.05987 1.17444 0.81405 0.75906 0.39787 0.87039 0.84553 0.84854 -0.05256 -0.03254 -0.06000 1.17439 0.81404 0.75058 0.55447 0.89191 0.85420 0.86708 0.17881 0.11564 0.18389 1.17439 0.81404 0.75057 0.55448 0.89124 0.85485 0.86714 0.18015 0.11439 0.18366 1.17439 0.81405 0.75115 0.54808 0.88439 0.86995 0.85890 0.08393 0.23014 0.16871 1.17439 0.81405 0.75115 0.54802 0.88364 0.87064 0.85897 0.08438 0.22972 0.16887 1.17419 0.81432 0.72363 0.73019 0.89018 0.91044 0.93099 0.17571 0.21295 0.24456 1.17419 0.81432 0.72363 0.73018 0.89069 0.90994 0.93101 0.17648 0.21220 0.24457 1.17455 0.81386 0.72209 0.96228 0.70005 0.87396 0.90871 0.10511 0.08964 0.31308 0.51537 0.22836 0.51536 0.22845 0.51503 0.23581 0.51501 0.23587 0.51601 0.25255 0.51602 0.25254 0.51601 0.25281 0.51602 0.25279 0.51002 0.26441 0.50983 0.26433 0.50628 0.25516 0.50628 0.25516 0.51002 0.26440 0.50982 0.26431 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 Cl Cl C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.030865 0.030558 0.292814 0.292791 0.507578 -0.384947 -0.384848 -0.378047 -0.378009 0.435216 0.435218 -0.385033 -0.384909 -0.383684 -0.383834 -0.807160 -0.807204 -0.663332 0.256268 0.256189 0.249162 0.249121 0.231434 0.231441 0.231181 0.231184 0.225572 0.225841 0.238561 0.238563 0.225581 0.225869 0.00000 5.15156152e-03 1.29712247e+00 1.14227627e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0131 3.2970 0.0029 3.2970 -102.3845 -122.5847 -115.7019 -0.0743 5.3134 -0.0300 11.1725 -9.0277 -2.1448 -0.0743 5.3134 -0.0300 -0.0046 175.8916 0.2274 -0.4246 85.5295 0.0156 -0.2123 47.8996 0.2303 -13.2953 -4955.9716 -3110.7417 -463.1800 5.3740 -88.8145 4.8993 0.1423 -167.4730 -0.1836 -1333.0582 -931.5237 -575.9909 -0.7781 -85.5635 1.8150 0 -1537.1855477 6.939E-9 4.726E-5 8.3064995,-6.7118774,-1.5946221,-0.055232,3.9503565,-0.0223272 C01 [X(C16H14Cl2)] 0.0051516 1.2971225 0.0011423 @ -0.000118659 -0.000076191 -0.000001346 0.000001566 -0.000014810 -0.000017044 -0.000172225 -0.000141696 -0.000013125 -0.000069922 0.000051448 -0.000022469 0.000165375 0.000003032 0.000065972 0.000088866 0.000057093 0.000002237 -0.000073308 -0.000009945 -0.000059712 0.000097438 0.000044177 -0.000005582 0.000003944 -0.000024704 0.000023751 0.000001832 -0.000005157 -0.000016905 0.000070354 -0.000012169 0.000041351 -0.000010562 -0.000038650 -0.000040973 0.000014313 -0.000044632 0.000051415 -0.000022350 -0.000008866 -0.000009646 -0.000023699 -0.000013250 -0.000015234 0.000007963 -0.000020797 -0.000025087 -0.000051686 0.000009786 0.000027579 0.000112548 0.000165202 0.000012867 -0.000009447 -0.000010647 -0.000014716 0.000012578 0.000007499 0.000040417 -0.000010552 -0.000010418 0.000002173 -0.000004237 -0.000009569 -0.000020410 -0.000001933 0.000024545 0.000009929 -0.000007249 0.000040098 -0.000010228 -0.000003907 0.000010668 0.000013124 -0.000013688 0.000019518 -0.000012864 0.000007203 0.000008927 0.000008365 -0.000005892 0.000022723 0.000002115 -0.000011334 -0.000024457 -0.000010569 0.000015967 -0.000024670 0.000006697 -0.000000262 0.000002478 -0.000012208 0.000010963 0.000023433 0.000000127 263.07719999999983 AuxInfo=1/0/N:16,17,12,14,13,15,6,8,7,9,10,11,3,4,5,18,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV: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/rA:32ClClC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s3;s4;;;s6s10;s7s11;s8s10;s9s11;s10;s11;s1s2s5;s6;s7;s8;s9;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000021566 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H14Cl2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.07719999999983 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,6,8,7,9,10,11,3,4,5,18,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV: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/rA:32ClClC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s3;s4;;;s6s10;s7s11;s8s10;s9s11;s10;s11;s1s2s5;s6;s7;s8;s9;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18100.inp" -scrdir="/scratch/" chk=000021566-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 000021566 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 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000164 0.000052 0.035536 0.013823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.160352e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.7994958733 224 512 224 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 263.07719999999983 AuxInfo=1/0/N:16,17,12,14,13,15,6,8,7,9,10,11,3,4,5,18,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV: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/rA:32ClClC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s3;s4;;;s6s10;s7s11;s8s10;s9s11;s10;s11;s1s2s5;s6;s7;s8;s9;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.995185 0.000000 4.216580 3.196420 0.000000 3.196264 4.216624 2.546594 0.000000 2.820645 2.820925 1.500260 1.499833 0.000000 4.858498 3.242941 1.419738 3.721791 2.556857 0.000000 3.242997 4.859184 3.722313 1.419747 2.556568 4.999211 0.000000 5.279860 4.328197 1.420571 3.042544 2.523252 2.437592 3.978832 0.000000 4.328208 5.279848 3.042261 1.420664 2.523192 3.977921 2.437366 3.368799 0.000000 7.027975 5.264391 2.871547 5.180634 4.371074 2.465927 6.327775 2.464205 5.177282 0.000000 5.264439 7.028411 5.181000 2.871921 4.371027 6.327392 2.465910 5.178299 2.464260 7.301529 0.000000 6.255003 4.373385 2.459069 4.879593 3.846562 1.410123 6.148965 2.811531 4.938840 1.419077 7.277589 0.000000 4.373394 6.255612 4.880104 2.459274 3.846339 6.148847 1.410103 4.939953 2.811414 7.277990 1.419061 7.215731 0.000000 6.585612 5.221809 2.460884 4.388869 3.825237 2.814339 5.357149 1.409753 4.471971 1.419169 6.313880 2.430580 6.224911 0.000000 5.221806 6.585639 4.388690 2.461057 3.825095 5.356220 2.814125 4.472271 1.409692 6.312986 1.419224 6.223780 2.430472 5.492400 0.000000 8.527561 6.593682 4.389565 6.658478 5.889221 3.858903 7.784606 3.857821 6.550315 1.518256 8.612691 2.558061 8.669779 2.558191 7.591615 0.000000 6.593540 8.527891 6.658824 4.389858 5.889096 7.784121 3.858860 6.551484 3.857809 8.612777 1.518182 8.669310 2.558061 7.592729 2.558232 9.843806 0.000000 1.814423 1.814900 2.506349 2.505990 1.365608 3.141664 3.141421 3.655520 3.655462 5.247553 5.247422 4.505955 4.505686 4.875466 4.875297 6.736539 6.736264 0.000000 4.507022 2.897644 2.179476 4.008071 2.778758 1.094799 5.282775 3.432910 4.296659 3.451861 6.662429 2.171883 6.464050 3.908998 5.688601 4.729002 8.124413 2.971875 0.000000 2.897889 4.508187 4.008951 2.179508 2.778610 5.283322 1.094861 4.297755 3.432814 6.663373 3.451792 6.464793 2.171754 5.689869 3.908843 8.125566 4.728876 2.971791 5.529860 0.000000 5.278143 4.792883 2.177893 2.804283 2.718747 3.431677 3.400069 1.095462 3.239827 3.452328 4.565189 3.906897 4.229238 2.173796 4.111053 4.730967 5.877375 3.873883 4.340901 3.703073 0.000000 4.792978 5.277957 2.803605 2.177965 2.718897 3.398732 3.431543 3.239266 1.095510 4.563390 3.452369 4.227476 3.906829 4.110007 2.173703 5.875333 4.730919 3.874034 3.701855 4.340932 3.440181 0.000000 6.907635 4.854749 3.446718 5.803855 4.724140 2.169753 7.112161 3.908246 5.800107 2.177844 8.203220 1.096841 8.186830 3.427613 7.083146 2.762477 9.582480 5.220298 2.490312 7.424236 5.003552 4.990913 0.000000 4.854393 6.908099 5.804371 3.446750 4.723688 7.112087 2.169565 5.801343 3.908123 8.203917 2.177980 8.187003 1.096836 7.084563 3.427639 9.583363 2.762798 5.219697 7.423425 2.489816 4.992772 5.003478 9.176804 0.000000 7.434517 6.168878 3.448668 5.057621 4.692691 3.911100 5.858737 2.170160 5.083128 2.178448 6.630249 3.427955 6.578325 1.096801 5.910305 2.763415 7.787112 5.780889 5.005761 6.187965 2.494065 4.817430 4.339175 7.360412 0.000000 6.168779 7.434199 5.057009 3.448689 4.692404 5.857270 3.910868 5.082991 2.169929 6.628634 2.178592 6.576489 3.427931 5.909726 1.096785 7.785123 2.763693 5.780588 6.186243 5.005588 4.818133 2.493651 7.358170 4.339379 6.273629 0.000000 9.120533 7.402478 4.910515 6.943158 6.377197 4.617872 7.995822 4.111574 6.718987 2.180809 8.592645 3.433572 8.741736 2.721087 7.603620 1.104194 9.714982 7.359997 5.563274 8.399039 4.808687 6.091565 3.759661 9.628030 2.514042 7.718224 0.000000 8.951061 6.996367 4.910876 7.176817 6.387520 4.119367 8.402955 4.611407 6.946383 2.181379 9.127402 2.729069 9.280803 3.428427 7.996161 1.104272 10.346029 7.189011 4.815424 8.803817 5.557258 6.138887 2.525819 10.247952 3.752583 8.090445 1.788159 0.000000 8.880502 6.678872 4.882400 7.263247 6.361246 4.345416 8.315097 4.357107 7.330914 2.175606 9.361270 3.081257 9.283167 3.094754 8.422894 1.107602 10.632421 7.066679 5.172733 8.526638 5.192468 6.729277 3.189674 10.143198 3.210553 8.704408 1.780665 1.780224 0.000000 6.678056 8.880276 7.263496 4.882532 6.360918 8.314501 4.344739 7.331999 4.357527 9.361375 2.175548 9.282666 3.080485 8.424002 3.095544 10.632480 1.107615 7.065961 8.525321 5.171726 6.731133 5.193087 10.142306 3.188669 8.706394 3.212178 10.566428 11.071989 11.438674 0.000000 7.402113 9.120863 6.943691 4.910902 6.377234 7.995369 4.618121 6.720689 4.111398 8.593048 2.180792 8.741343 3.433927 7.605297 2.720791 9.715285 1.104195 7.359777 8.397771 5.563576 6.094360 4.808321 9.627046 3.760537 7.720982 2.513603 9.491849 10.172950 10.566666 1.780633 0.000000 6.997125 8.952053 7.177265 4.911363 6.387590 8.402699 4.119827 6.947398 4.611277 9.127439 2.181383 9.280467 2.729644 7.997072 3.428188 10.345956 1.104276 7.189216 8.803017 4.815889 6.140663 5.556988 10.247272 2.527114 8.092116 3.752306 10.172586 10.936132 11.071839 1.780188 1.788145 0.000000 C16H14Cl2 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 0 263.07719999999983 AuxInfo=1/0/N:16,17,12,14,13,15,6,8,7,9,10,11,3,4,5,18,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV: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/rA:32ClClC3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s3;s4;;;s6s10;s7s11;s8s10;s9s11;s10;s11;s1s2s5;s6;s7;s8;s9;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4019341 0.2448860 0.1626313 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= 10440 NPrTT= 51778 LenC2= 9113 LenP2D= 28817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.34D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1536.82950427231 -1536.40667819919 0.422826073122 -1537.00286470050 -0.596186501315 -1537.15036279827 -0.147498097773 -1537.17780369020 -0.027440891923 -1537.18441031742 -0.006606627220 -1537.18514052137 -0.000730203955 -1537.18547311959 -0.000332598215 -1537.18549330776 -0.000020188174 -1537.18559883489 -0.000105527133 -1537.18559834030 0.000000494593 -1537.18559936922 -0.000001028921 -1537.18559973804 -0.000000368821 -1537.18559981426 -0.000000076217 -1537.18559981896 -0.000000004699 -1537.18559981912 -0.000000000164 -1537.18559981915 -0.000000000024 -1537.18559982 17 1.531287249856e+03 -6.468140072606e+03 1.974867727058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237422. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.11D-14 1.01D-09 XBig12= 4.91D+02 1.55D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.11D-14 1.01D-09 XBig12= 1.05D+02 1.88D+00. 96 vectors produced by pass 2 Test12= 1.11D-14 1.01D-09 XBig12= 7.78D-01 2.07D-01. 96 vectors produced by pass 3 Test12= 1.11D-14 1.01D-09 XBig12= 1.05D-03 3.56D-03. 72 vectors produced by pass 4 Test12= 1.11D-14 1.01D-09 XBig12= 2.41D-07 5.47D-05. 9 vectors produced by pass 5 Test12= 1.11D-14 1.01D-09 XBig12= 1.88D-11 3.96D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.01D-09 XBig12= 2.59D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 467 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.271 0.015 209.551 -14.220 0.000 125.962 443.784 0.045 410.347 -48.385 -0.010 247.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2226.600S 2017-04-26T08:12:23.000+02:00 -100.71576 -100.71570 -10.00584 -9.94023 -9.92413 -9.92411 -9.92093 -9.92091 -9.90971 -9.90970 -9.90910 -9.90910 -9.90642 -9.90641 -9.90639 -9.90639 -9.89602 -9.89602 -9.19462 -9.19455 -7.02084 -7.02077 -7.00653 -7.00646 -7.00602 -7.00595 -0.83132 -0.78951 -0.78111 -0.75704 -0.73702 -0.70221 -0.67816 -0.67709 -0.67317 -0.62262 -0.61397 -0.55584 -0.55179 -0.53714 -0.53030 -0.49669 -0.46677 -0.44659 -0.42226 -0.42083 -0.41376 -0.40681 -0.40055 -0.38310 -0.37660 -0.37623 -0.37492 -0.37483 -0.35733 -0.35162 -0.34263 -0.33902 -0.32163 -0.31759 -0.31618 -0.30525 -0.30074 -0.29912 -0.28993 -0.27953 -0.26666 -0.24441 -0.23172 -0.22593 -0.22386 -0.19424 -0.07214 -0.05753 -0.04541 -0.03521 -0.03494 0.00349 0.00560 0.08403 0.08670 0.09418 0.09758 0.10140 0.10234 0.13340 0.13556 0.14418 0.14678 0.14788 0.15258 0.15431 0.15929 0.16463 0.16737 0.17264 0.17539 0.18757 0.20045 0.20087 0.21749 0.21919 0.23409 0.24456 0.24497 0.25281 0.25546 0.26140 0.26943 0.28268 0.29044 0.31091 0.31393 0.31808 0.32144 0.32989 0.33542 0.34574 0.34958 0.35224 0.35915 0.36123 0.36588 0.37572 0.37865 0.38958 0.39125 0.40025 0.40374 0.40739 0.40926 0.41229 0.42026 0.42366 0.43557 0.43761 0.44850 0.46755 0.47064 0.47408 0.49511 0.51390 0.51726 0.52141 0.52164 0.53901 0.55159 0.56357 0.60791 0.61068 0.63075 0.63464 0.64382 0.64735 0.66692 0.67509 0.69465 0.71184 0.71776 0.72691 0.75488 0.75699 0.77554 0.77816 0.78091 0.83839 0.85940 0.86641 0.89077 0.89097 0.90650 0.91798 0.95607 0.96439 0.97486 0.98869 1.00157 1.00667 1.04104 1.04499 1.06761 1.07767 1.08163 1.08662 1.09513 1.10829 1.14171 1.17286 1.18287 1.20380 1.21777 1.23758 1.27177 1.29341 1.37653 1.40380 1.48016 1.48044 5.87117 5.88392 5.88714 5.90919 5.91147 5.94216 8.73091 8.88039 22.27150 22.41515 22.47465 22.56332 22.56923 22.57313 22.57781 22.62145 22.63947 22.65790 22.66933 22.70129 22.70751 22.70913 22.78279 22.78483 217.62090 217.79267 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 Cl Cl C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.030873 0.030564 0.292861 0.292842 0.507716 -0.384970 -0.384876 -0.378067 -0.378029 0.435154 0.435171 -0.385086 -0.384955 -0.383659 -0.383808 -0.807176 -0.807219 -0.663376 0.256267 0.256192 0.249147 0.249107 0.231438 0.231441 0.231199 0.231203 0.225588 0.225851 0.238569 0.238568 0.225593 0.225876 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 Cl Cl C C C C C C C C C C C C C C C C 0.030873 0.030564 0.292861 0.292842 0.507716 -0.128703 -0.128684 -0.128920 -0.128923 0.435154 0.435171 -0.153648 -0.153513 -0.152459 -0.152605 -0.117168 -0.117182 -0.663376 0.00000 -7.01773368e-04 -1.29703340e+00 -3.16802661e-04 2.64271128e+02 1.48626289e-02 2.09550809e+02 -1.42202617e+01 -3.68526667e-04 1.25961911e+02 -8.0367 0.0013 0.0018 0.0024 4.2252 6.7415 26.8457 35.1997 36.7007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7710 35.1947 36.6824 45.3402 49.7975 59.0248 68.6215 115.4175 153.8323 161.5171 221.2606 241.7664 253.8193 288.0823 314.8637 339.1900 347.9840 375.5553 379.5597 405.7484 408.3797 485.6680 498.9076 535.9503 580.5013 618.9898 635.0173 660.1060 708.1227 729.0215 747.5544 760.9931 801.0821 805.7947 831.5582 837.7893 849.8336 851.8861 930.7488 958.8956 964.5181 976.7862 977.6449 988.2374 988.6267 1013.4153 1016.1677 1046.5889 1046.6971 1126.7583 1126.9712 1167.5856 1196.2855 1199.7725 1226.3413 1226.7285 1280.3205 1309.0238 1310.1643 1358.2613 1362.3540 1396.7547 1396.8343 1406.0209 1406.5354 1469.8567 1470.0023 1472.9313 1472.9804 1501.0684 1506.1364 1570.2188 1571.8046 1587.8939 1618.8133 1621.2752 2975.3548 2975.4794 3056.6336 3056.7214 3085.9120 3085.9208 3121.1430 3121.2253 3123.2864 3123.5252 3148.3951 3148.7636 3155.7658 3156.2352 2.9880 1.0460 1.1118 4.0511 5.8606 5.3583 6.1595 6.2649 4.1744 4.8500 11.0844 4.2319 13.2188 4.0757 6.8661 3.4621 3.8260 5.5617 4.3379 2.9307 2.8812 3.1941 3.4480 5.3342 4.1643 6.0906 6.8811 5.8254 4.3410 3.1612 3.2380 5.8582 4.4847 3.9803 1.7186 1.7873 1.2593 1.2453 4.4633 1.3234 1.4725 1.3809 1.3746 1.4059 1.4106 3.0450 2.7113 1.5699 1.5699 1.3219 1.3194 3.7897 1.1042 1.1515 2.7874 2.9493 4.0107 1.2826 1.3623 5.2172 4.9245 1.2214 1.2218 3.3846 3.2422 1.0952 1.0955 1.0540 1.0538 2.6024 2.7240 6.4214 5.8645 9.8999 6.3190 6.4448 1.0386 1.0386 1.0948 1.0948 1.0999 1.0999 1.0882 1.0882 1.0885 1.0884 1.0956 1.0956 1.0963 1.0963 0.0013 0.0008 0.0009 0.0049 0.0086 0.0110 0.0171 0.0492 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