Gaussian 09 GINC-KIMIK2029 CBGUSER 000083525 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.0972 0 1 AuxInfo=1/0/N:13,8,7,9,12,6,10,11,5,4,1,2,3/CRV:7.3,8.3,11.1,13.1/rA:27O1OO1NNCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s1s4;s2s3s6;s5s10;s12;s6;s7;s7;s8;s8;s9;s9;s12;s13;s13;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20826.inp" -scrdir="/scratch/" chk=000083525.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 000083525 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 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 12 12 13 13 13 10 11 27 11 6 9 10 12 25 26 7 11 14 8 15 16 9 17 18 19 20 12 13 21 22 23 24 1.2321 1.3555 0.981 1.222 1.4572 1.4607 1.3862 1.453 1.0194 1.0192 1.5243 1.499 1.0952 1.5267 1.0967 1.0942 1.5212 1.0965 1.0935 1.092 1.0956 1.5078 1.5156 1.0925 1.0967 1.0944 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 9 12 12 25 4 4 4 7 7 11 6 6 6 8 8 15 7 7 7 9 9 17 4 4 4 8 8 19 1 1 4 2 2 3 5 5 5 10 10 13 12 12 12 22 22 23 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 27 9 10 10 25 26 26 7 11 14 11 14 14 8 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 4 12 12 3 6 6 10 13 21 13 21 21 22 23 24 23 24 24 111.9252 111.1382 122.495 125.9482 109.8682 109.8337 106.1531 104.7178 107.1436 109.6043 111.7999 113.2899 109.9689 103.4427 109.7593 113.7413 109.2505 112.2125 108.3167 103.2856 109.9087 112.904 110.1005 112.6058 107.9894 104.8688 111.5497 108.0737 112.4123 110.4801 109.3154 124.1328 120.3474 115.5178 124.2702 110.6776 125.0521 106.8613 111.0807 107.4125 109.9836 111.676 109.7754 111.4744 111.7609 111.0417 106.8241 107.8018 107.7201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 9 9 9 10 10 10 6 6 6 10 10 10 6 6 9 9 25 25 25 26 26 26 4 4 4 11 11 11 14 14 14 4 4 7 7 14 14 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 4 4 4 5 5 5 10 10 10 21 21 21 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 6 7 11 14 7 11 14 8 19 20 8 19 20 1 12 1 12 10 13 21 10 13 21 8 15 16 8 15 16 8 15 16 2 3 2 3 2 3 9 17 18 9 17 18 9 17 18 4 19 20 4 19 20 4 19 20 5 13 21 5 13 21 22 23 24 22 23 24 22 23 24 0.0251 179.9047 -11.2514 107.62 -133.0888 161.7285 -79.4001 39.8911 -11.1973 -133.1333 106.6706 176.1183 54.1823 -66.0138 8.0958 -172.4204 -179.9991 -0.5153 -65.5 174.5297 54.4695 178.0891 58.1188 -61.9414 28.9333 -87.5576 150.9223 -86.744 156.7651 35.2449 148.3233 31.8324 -89.6878 150.3383 -29.7832 -95.4739 84.4046 31.2821 -148.8394 -35.5085 81.9483 -157.4144 81.3412 -161.202 -40.5647 -158.5151 -41.0582 79.579 28.8748 150.246 -87.3443 -88.4473 32.9239 155.3336 150.9808 -87.648 34.7617 -31.5384 89.1344 -148.729 148.9567 -90.3705 31.7661 58.4802 177.9474 -61.7412 -59.6161 59.8511 -179.8375 177.1268 -63.406 56.9055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5374 LenP2D= 18534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.66D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00452 0.00588 0.00655 0.00728 0.00876 0.00905 0.01691 0.02158 0.02279 0.02756 0.03109 0.03800 0.04466 0.04689 0.04984 0.05281 0.05396 0.05466 0.05605 0.05647 0.05878 0.05984 0.06299 0.06553 0.06856 0.06912 0.06994 0.07045 0.08327 0.09277 0.10714 0.13763 0.15462 0.15658 0.16137 0.16203 0.16529 0.16674 0.17463 0.19198 0.19530 0.21329 0.24695 0.24939 0.25428 0.26498 0.27886 0.28381 0.28867 0.29712 0.30480 0.32541 0.33393 0.34051 0.34066 0.34081 0.34151 0.34205 0.34251 0.34346 0.34411 0.34465 0.34582 0.34880 0.35657 0.36488 0.39199 0.44424 0.47112 0.49000 0.50919 0.51696 0.87428 0.94321 RFO step: Lambda=-7.52630918D-08. 1 2 3 0.00180506 0.00000172 0.00000000 0.00000151 0.00000077 0.00000077 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 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 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 2.40963 2.64314 1.88111 2.35893 2.78809 2.81284 2.60573 2.78027 1.94190 1.93426 2.94104 2.90015 2.08191 2.92970 2.08762 2.08227 2.92744 2.08626 2.08344 2.08512 2.09358 2.91075 2.95401 2.09293 2.08702 2.09099 2.08990 1.91067 1.96806 2.08589 2.22889 1.94774 1.99418 1.98294 1.80122 1.93334 1.93676 1.94137 1.97421 1.87754 1.80105 1.89720 1.96212 1.93314 1.98048 1.88811 1.81067 1.92210 1.96736 1.91694 1.95485 1.89113 1.80628 1.94080 1.92596 1.95331 1.94495 1.89226 2.11117 2.11191 2.05954 2.14274 1.92285 2.21647 1.86859 1.99181 1.90787 1.88812 1.91319 1.89329 1.91311 1.96504 1.91496 1.88551 1.89698 1.88683 0.03950 3.13358 -0.25239 1.82686 -2.37204 2.91534 -1.28860 0.79569 -0.14956 -2.24948 1.93318 2.96329 0.86337 -1.23716 -0.02617 3.07975 -3.13730 -0.03138 0.56028 -1.52841 2.63140 2.83989 0.75120 -1.37218 0.54866 -1.50433 2.68905 -1.52502 2.70518 0.61537 2.64280 0.58981 -1.49999 2.75985 -0.43176 -1.53070 1.56087 0.64032 -2.55129 -0.64730 1.40333 -2.76565 1.38028 -2.85228 -0.73807 -2.77539 -0.72476 1.38945 0.49116 2.58255 -1.57847 -1.56306 0.52833 2.65050 2.61787 -1.57393 0.54824 -0.60281 1.55128 -2.67046 2.57448 -1.55463 0.50682 1.04946 -3.13453 -1.03237 -1.02821 1.07099 -3.11004 -3.10233 -1.00313 1.09903 0.00004 0.00001 0.00001 0.00009 -0.00001 0.00001 0.00002 -0.00005 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00005 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00010 0.00000 0.00000 0.00003 0.00006 0.00000 0.00002 -0.00008 0.00000 -0.00005 0.00022 0.00002 0.00007 0.00001 0.00000 -0.00012 0.00002 0.00001 -0.00003 0.00004 0.00006 -0.00024 0.00009 0.00000 0.00002 0.00004 0.00007 -0.00006 -0.00004 0.00012 0.00029 -0.00018 0.00005 0.00011 -0.00006 0.00007 0.00006 -0.00001 -0.00016 -0.00004 0.00007 -0.00002 -0.00001 0.00001 0.00000 -0.00013 -0.00002 0.00003 0.00003 0.00005 0.00004 -0.00009 0.00003 -0.00002 0.00016 -0.00008 0.00000 0.00008 0.00004 -0.00013 0.00005 -0.00009 0.00000 0.00000 -0.00006 0.00029 -0.00001 -0.00034 0.00010 0.00014 0.00000 0.00012 -0.00006 -0.00007 -0.00013 0.00049 -0.00024 0.00113 0.00124 0.00105 0.00040 0.00051 0.00032 -0.00138 -0.00154 -0.00154 -0.00059 -0.00074 -0.00075 0.00017 0.00002 -0.00067 -0.00082 -0.00184 -0.00179 -0.00209 -0.00165 -0.00159 -0.00190 -0.00042 -0.00041 -0.00044 -0.00045 -0.00044 -0.00047 -0.00027 -0.00027 -0.00030 0.00089 0.00013 0.00103 0.00027 0.00094 0.00018 -0.00038 -0.00042 -0.00037 -0.00032 -0.00037 -0.00031 -0.00033 -0.00037 -0.00032 0.00102 0.00108 0.00114 0.00110 0.00117 0.00122 0.00100 0.00106 0.00112 0.00093 0.00085 0.00077 0.00109 0.00100 0.00092 0.00083 0.00085 0.00076 0.00087 0.00089 0.00081 0.00124 0.00126 0.00117 0.00003 0.00007 0.00002 0.00005 -0.00004 -0.00003 0.00001 -0.00028 -0.00002 -0.00004 0.00009 -0.00005 0.00003 -0.00008 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00008 0.00013 0.00002 -0.00001 -0.00002 -0.00001 -0.00018 -0.00003 -0.00015 0.00020 -0.00016 0.00023 0.00003 0.00004 -0.00002 0.00003 0.00001 0.00001 -0.00007 -0.00007 0.00003 0.00001 0.00003 0.00000 0.00001 -0.00008 -0.00011 0.00011 -0.00010 0.00008 0.00009 -0.00006 -0.00001 0.00000 0.00003 0.00004 -0.00001 -0.00022 0.00016 0.00006 -0.00002 -0.00006 0.00009 0.00015 -0.00009 0.00005 0.00004 -0.00013 -0.00002 -0.00004 -0.00011 0.00005 0.00009 0.00002 -0.00001 0.00005 0.00016 0.00060 0.00063 0.00055 0.00019 0.00023 0.00014 -0.00079 -0.00079 -0.00077 -0.00035 -0.00035 -0.00033 -0.00020 -0.00036 -0.00066 -0.00082 -0.00050 -0.00060 -0.00054 -0.00041 -0.00050 -0.00044 -0.00014 -0.00015 -0.00019 -0.00015 -0.00016 -0.00020 -0.00007 -0.00008 -0.00012 -0.00026 -0.00014 -0.00021 -0.00009 -0.00024 -0.00012 -0.00031 -0.00052 -0.00041 -0.00030 -0.00051 -0.00040 -0.00027 -0.00048 -0.00038 0.00067 0.00063 0.00068 0.00089 0.00085 0.00090 0.00079 0.00076 0.00080 0.00081 0.00081 0.00073 0.00097 0.00097 0.00089 0.00032 0.00033 0.00028 0.00016 0.00017 0.00012 0.00030 0.00032 0.00027 0.00005 -0.00003 0.00002 0.00005 -0.00001 0.00003 0.00001 -0.00027 -0.00009 -0.00003 0.00005 0.00016 0.00005 -0.00001 0.00001 -0.00001 -0.00013 0.00002 0.00001 -0.00003 0.00005 0.00014 -0.00011 0.00012 -0.00001 0.00000 0.00003 -0.00011 -0.00009 -0.00019 0.00031 0.00013 0.00005 0.00008 0.00015 -0.00007 0.00010 0.00008 0.00000 -0.00024 -0.00011 0.00010 -0.00002 0.00001 0.00001 0.00001 -0.00021 -0.00014 0.00014 -0.00007 0.00013 0.00013 -0.00016 0.00002 -0.00002 0.00019 -0.00004 0.00000 -0.00014 0.00020 -0.00008 0.00003 -0.00015 0.00009 0.00015 -0.00016 0.00035 0.00002 -0.00047 0.00008 0.00010 -0.00011 0.00017 0.00003 -0.00005 -0.00014 0.00053 -0.00008 0.00173 0.00187 0.00159 0.00060 0.00074 0.00046 -0.00217 -0.00232 -0.00231 -0.00094 -0.00108 -0.00108 -0.00002 -0.00034 -0.00133 -0.00165 -0.00234 -0.00238 -0.00263 -0.00205 -0.00209 -0.00234 -0.00056 -0.00056 -0.00063 -0.00060 -0.00061 -0.00067 -0.00035 -0.00035 -0.00042 0.00063 -0.00002 0.00082 0.00018 0.00070 0.00006 -0.00068 -0.00094 -0.00078 -0.00062 -0.00088 -0.00072 -0.00060 -0.00085 -0.00069 0.00169 0.00171 0.00182 0.00199 0.00202 0.00212 0.00179 0.00182 0.00192 0.00174 0.00166 0.00150 0.00206 0.00198 0.00182 0.00114 0.00118 0.00104 0.00103 0.00107 0.00093 0.00154 0.00158 0.00144 2.40968 2.64312 1.88113 2.35898 2.78808 2.81287 2.60574 2.78000 1.94180 1.93423 2.94109 2.90032 2.08196 2.92969 2.08763 2.08227 2.92731 2.08629 2.08344 2.08510 2.09363 2.91089 2.95390 2.09305 2.08701 2.09099 2.08993 1.91056 1.96796 2.08570 2.22920 1.94787 1.99423 1.98302 1.80138 1.93327 1.93686 1.94145 1.97420 1.87730 1.80094 1.89730 1.96210 1.93315 1.98049 1.88812 1.81046 1.92196 1.96749 1.91687 1.95498 1.89126 1.80613 1.94083 1.92594 1.95350 1.94492 1.89226 2.11104 2.11211 2.05946 2.14278 1.92270 2.21656 1.86875 1.99166 1.90821 1.88814 1.91272 1.89336 1.91321 1.96493 1.91513 1.88554 1.89693 1.88669 0.04003 3.13350 -0.25066 1.82873 -2.37045 2.91594 -1.28786 0.79615 -0.15173 -2.25180 1.93086 2.96235 0.86228 -1.23824 -0.02619 3.07941 -3.13863 -0.03303 0.55794 -1.53079 2.62876 2.83784 0.74911 -1.37452 0.54810 -1.50489 2.68842 -1.52562 2.70457 0.61470 2.64246 0.58946 -1.50041 2.76048 -0.43177 -1.52988 1.56105 0.64102 -2.55124 -0.64799 1.40239 -2.76643 1.37966 -2.85316 -0.73879 -2.77598 -0.72561 1.38876 0.49285 2.58426 -1.57665 -1.56107 0.53034 2.65262 2.61966 -1.57212 0.55016 -0.60107 1.55293 -2.66897 2.57654 -1.55265 0.50863 1.05060 -3.13335 -1.03133 -1.02718 1.07206 -3.10911 -3.10079 -1.00155 1.10047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000014 0.006834 0.001805 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.509895e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 12 12 13 13 13 10 11 27 11 6 9 10 12 25 26 7 11 14 8 15 16 9 17 18 19 20 12 13 21 22 23 24 1.2751 1.3987 0.9954 1.2483 1.4754 1.4885 1.3789 1.4713 1.0276 1.0236 1.5563 1.5347 1.1017 1.5503 1.1047 1.1019 1.5491 1.104 1.1025 1.1034 1.1079 1.5403 1.5632 1.1075 1.1044 1.1065 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 6 9 12 12 25 4 4 4 7 7 11 6 6 6 8 8 15 7 7 7 9 9 17 4 4 4 8 8 19 1 1 4 2 2 3 5 5 5 10 10 13 12 12 12 22 22 23 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 27 9 10 10 25 26 26 7 11 14 11 14 14 8 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 4 12 12 3 6 6 10 13 21 13 21 21 22 23 24 23 24 24 109.4734 112.7614 119.5129 127.7059 111.5972 114.2582 113.6138 103.2026 110.7723 110.9683 111.2321 113.1137 107.5753 103.1927 108.7017 112.421 110.7608 113.4732 108.1809 103.7437 110.1282 112.7213 109.8326 112.0047 108.354 103.4924 111.1999 110.3492 111.9165 111.4376 108.4185 120.9612 121.0037 118.0029 122.7702 110.1714 126.9945 107.0625 114.1225 109.3128 108.1811 109.6179 108.4773 109.6131 112.5882 109.7193 108.0316 108.6887 108.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 9 9 9 10 10 10 6 6 6 10 10 10 6 6 9 9 25 25 25 26 26 26 4 4 4 11 11 11 14 14 14 4 4 7 7 14 14 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 4 4 4 5 5 5 10 10 10 21 21 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 11 11 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 6 7 11 14 7 11 14 8 19 20 8 19 20 1 12 1 12 10 13 21 10 13 21 8 15 16 8 15 16 8 15 16 2 3 2 3 2 3 9 17 18 9 17 18 9 17 18 4 19 20 4 19 20 4 19 20 5 13 21 5 13 21 22 23 24 22 23 24 22 23 2.2631 179.5411 -14.4607 104.6715 -135.9079 167.0367 -73.8311 45.5895 -8.569 -128.8855 110.763 169.7839 49.4674 -70.8842 -1.4994 176.4568 -179.754 -1.7979 32.1016 -87.5717 150.7678 162.7138 43.0405 -78.62 31.4361 -86.1916 154.0714 -87.3772 154.9952 35.2582 151.4213 33.7937 -85.9433 158.128 -24.7377 -87.7028 89.4314 36.6874 -146.1784 -37.0877 80.4048 -158.4601 79.0841 -163.4234 -42.2883 -159.018 -41.5254 79.6097 28.1414 147.969 -90.4396 -89.5567 30.2708 151.8622 149.9927 -90.1797 31.4117 -34.5382 88.8815 -153.0063 147.5066 -89.0737 29.0385 60.1295 -179.5952 -59.1504 -58.9121 61.3632 -178.1921 -177.7504 -57.4751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.0972 AuxInfo=1/0/N:13,8,7,9,12,6,10,11,5,4,1,2,3/CRV:7.3,8.3,11.1,13.1/rA:27O1OO1NNCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s1s4;s2s3s6;s5s10;s12;s6;s7;s7;s8;s8;s9;s9;s12;s13;s13;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.852541 0.000000 3.609656 2.279482 0.000000 2.314335 3.522853 2.727736 0.000000 2.656217 6.373552 5.628357 3.586416 0.000000 2.872338 2.349350 2.417535 1.457153 4.785373 0.000000 4.297075 3.228671 3.222345 2.361216 5.808197 1.524288 0.000000 4.657600 4.228332 3.318051 2.363874 5.656220 2.395028 1.526675 0.000000 3.669399 4.552280 3.402043 1.460672 4.209938 2.406649 2.390004 1.521185 0.000000 1.232058 4.101628 3.374958 1.386201 2.378193 2.493019 3.676620 3.716763 2.536225 0.000000 3.225713 1.355488 1.221993 2.378685 5.490589 1.499037 2.503533 3.137001 3.312669 3.129211 0.000000 2.380915 5.561043 4.483897 2.448670 1.453015 3.823887 4.734454 4.371071 2.898769 1.507838 4.484564 0.000000 3.182272 6.000392 4.448521 3.239853 2.447948 4.590880 5.496350 4.878608 3.497815 2.476406 4.840917 1.515594 0.000000 2.696705 2.442749 3.233031 2.096093 4.750697 1.095182 2.200674 3.332468 3.220212 2.679878 2.137255 4.089452 5.069440 0.000000 4.627967 3.969271 4.243951 2.838830 5.891408 2.157900 1.096710 2.153499 2.794673 4.017855 3.413747 4.979086 5.967022 2.394352 0.000000 5.077332 3.052988 3.363423 3.302889 6.817246 2.205376 1.094187 2.188836 3.354485 4.592175 2.649787 5.732041 6.383915 2.784552 1.776026 0.000000 5.018209 4.133811 2.846821 2.853107 6.180655 2.813334 2.161704 1.096452 2.159311 4.141895 3.010006 4.808121 5.004694 3.872367 3.044788 2.422231 0.000000 5.600613 5.199044 4.375559 3.296978 6.311697 3.360150 2.196804 1.093509 2.188280 4.597558 4.190036 5.061590 5.606005 4.178355 2.419907 2.696139 1.771597 0.000000 4.022645 5.130755 3.530454 2.120784 4.239082 3.234993 3.326817 2.184740 1.091984 2.848754 3.798773 2.813050 2.944726 4.112968 3.848882 4.171978 2.385468 2.741169 0.000000 4.016312 5.333334 4.436036 2.080079 4.041935 3.025634 2.864647 2.163430 1.095555 2.868542 4.194829 2.934447 3.824002 3.580316 2.848864 3.907154 3.039506 2.403109 1.784400 0.000000 3.229046 6.036042 4.935050 2.593981 2.062721 4.003431 4.582499 4.030824 2.519115 2.164246 4.893002 1.092481 2.147309 4.340229 4.688094 5.637748 4.604745 4.516546 2.454608 2.224182 0.000000 3.028952 5.891824 4.421840 3.696372 2.717537 4.872562 5.982169 5.540567 4.262264 2.739170 4.868069 2.171779 1.096659 5.262071 6.527129 6.789911 5.568177 6.380326 3.786231 4.704614 3.069691 0.000000 3.598905 5.696324 3.857503 3.049299 3.405656 4.331479 5.067319 4.259986 3.045935 2.744368 4.438122 2.173625 1.094418 5.019969 5.673126 5.869584 4.206353 4.984590 2.272125 3.596770 2.530400 1.759310 0.000000 4.144890 7.089263 5.484735 4.184355 2.735630 5.589596 6.384259 5.630970 4.210291 3.439313 5.910651 2.165603 1.095626 6.059481 6.783634 7.306082 5.779272 6.226654 3.542919 4.358944 2.479220 1.771365 1.768634 0.000000 2.840608 6.441978 5.992385 3.682662 1.019443 4.738506 5.675868 5.686641 4.315220 2.618683 5.655135 2.038960 3.334013 4.531385 5.576001 6.706332 6.360247 6.266033 4.567287 3.955626 2.316430 3.674733 4.184670 3.641464 0.000000 3.647225 7.334588 6.426535 4.398196 1.019237 5.685706 6.608673 6.291593 4.790052 3.281405 6.389741 2.038395 2.642169 5.716263 6.670223 7.642351 6.802218 6.855610 4.661947 4.527517 2.363155 2.995326 3.659159 2.498601 1.629800 0.000000 4.439200 0.981046 2.411970 4.266486 6.992550 3.227309 4.053678 4.904649 5.256620 4.759400 1.947532 6.169286 6.413888 3.400119 4.872696 3.759763 4.619929 5.884822 5.699193 6.122730 6.720752 6.185789 6.054590 7.503604 7.157923 7.932671 0.000000 1.2581098 0.5714440 0.4881415 -10.03277 -9.98140 -9.95182 -9.93698 -9.92666 -9.91738 -9.90887 -9.88132 -1.03832 -0.95770 -0.95114 -0.87914 -0.81741 -0.74292 -0.71040 -0.67399 -0.61990 -0.59819 -0.56291 -0.54295 -0.50091 -0.48797 -0.45758 -0.43269 -0.43057 -0.41908 -0.41277 -0.40733 -0.39376 -0.38221 -0.37357 -0.35326 -0.34284 -0.33623 -0.32854 -0.32495 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14.0245 18.6055 38.0114 -8.9332 -2.8880 -8.7668 -2.1271 -11.2122 -0.3282 -1781.4171 -729.1799 -406.2605 143.6547 -74.7499 66.9293 -34.6036 -19.8184 6.7507 -436.8957 -387.8964 -201.4005 -47.7537 -16.1568 -4.5037 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 0 172.0972 AuxInfo=1/0/N:13,8,7,9,12,6,10,11,5,4,1,2,3/CRV:7.3,8.3,11.1,13.1/rA:27O1OO1NNCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s1s4;s2s3s6;s5s10;s12;s6;s7;s7;s8;s8;s9;s9;s12;s13;s13;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.892456 0.000000 3.550229 2.324792 0.000000 2.310060 3.666222 2.879191 0.000000 2.747863 6.514723 5.602962 3.634596 0.000000 2.768436 2.406663 2.493807 1.475395 4.838875 0.000000 4.239342 3.214837 3.345032 2.376520 5.931669 1.556333 0.000000 4.649857 4.244526 3.460069 2.385666 5.778400 2.434553 1.550333 0.000000 3.719180 4.669237 3.572751 1.488488 4.322732 2.468139 2.438138 1.549133 0.000000 1.275120 4.215141 3.386048 1.378894 2.422184 2.466277 3.685133 3.734646 2.574405 0.000000 3.148755 1.398692 1.248290 2.477531 5.510607 1.534696 2.550969 3.194997 3.417259 3.134381 0.000000 2.453939 5.677225 4.456952 2.503658 1.471255 3.871218 4.849547 4.484502 3.018237 1.540302 4.494618 0.000000 3.247352 5.969672 4.250853 3.284436 2.547157 4.550230 5.529670 4.934281 3.616178 2.513695 4.711121 1.563192 0.000000 2.591262 2.477144 3.270093 2.133979 4.858719 1.101699 2.232057 3.388094 3.309253 2.695821 2.142456 4.190906 5.080179 0.000000 4.562283 3.947455 4.361416 2.830173 6.055193 2.178336 1.104721 2.199573 2.842293 4.030111 3.455044 5.137685 6.064954 2.418506 0.000000 4.989391 2.954372 3.467234 3.329425 6.920241 2.223622 1.101890 2.231275 3.418000 4.589863 2.667822 5.826985 6.375422 2.778828 1.787232 0.000000 4.989431 4.129024 2.970106 2.882292 6.239835 2.840795 2.190966 1.104003 2.186120 4.133067 3.047250 4.852445 4.963805 3.907811 3.095965 2.477937 0.000000 5.616129 5.201578 4.524094 3.322069 6.486557 3.410589 2.222486 1.102507 2.212510 4.639353 4.252754 5.225751 5.729140 4.249305 2.480584 2.741818 1.789103 0.000000 4.081103 5.229339 3.660928 2.149638 4.307518 3.272584 3.369744 2.212085 1.103400 2.871801 3.869720 2.877643 3.035492 4.181079 3.905335 4.229916 2.396845 2.781283 0.000000 4.147404 5.502681 4.632902 2.142399 4.264735 3.147661 2.957794 2.209464 1.107875 2.984870 4.344745 3.167449 4.064622 3.751855 2.952794 4.007885 3.074595 2.431542 1.793696 0.000000 3.303698 6.176229 4.937306 2.626984 2.114007 4.089214 4.737329 4.151455 2.603011 2.178228 4.935198 1.107532 2.183480 4.501958 4.909440 5.781110 4.642272 4.696531 2.437541 2.449914 0.000000 3.036511 5.741825 4.098616 3.686169 2.814438 4.725279 5.910107 5.520800 4.335124 2.735230 4.617253 2.195966 1.104404 5.150180 6.511981 6.660880 5.460439 6.426845 3.863176 4.898785 3.096844 0.000000 3.684145 5.667162 3.692089 3.111371 3.506533 4.296470 5.082629 4.291477 3.155986 2.801299 4.326607 2.235325 1.106503 5.033189 5.747095 5.847551 4.144066 5.071880 2.371238 3.797729 2.542649 1.789021 0.000000 4.209241 7.074366 5.300884 4.253355 2.809409 5.591126 6.480190 5.750908 4.372428 3.480308 5.805122 2.198471 1.105929 6.112116 6.958926 7.360200 5.790106 6.431995 3.668691 4.654130 2.534810 1.795973 1.791113 0.000000 2.258175 6.147098 5.477981 3.791285 1.027608 4.761460 6.030742 6.107882 4.772755 2.448304 5.305829 2.081718 3.004121 4.612575 6.174536 6.944886 6.537688 6.912720 4.867814 4.835713 2.942453 2.906509 3.960482 3.440563 0.000000 3.677549 7.427944 6.344033 4.518163 1.023568 5.786789 6.842265 6.548448 5.043184 3.340109 6.382691 2.109432 2.713729 5.864216 6.987709 7.837710 6.954125 7.211626 4.854412 4.949374 2.584046 2.987618 3.759466 2.566489 1.716488 0.000000 4.481165 0.995438 2.409087 4.408378 7.098335 3.281205 4.051057 4.916950 5.367541 4.861213 1.968640 6.246949 6.323757 3.435491 4.866668 3.683572 4.605213 5.882958 5.785704 6.283431 6.818276 5.976575 5.971034 7.415959 6.693499 7.956175 0.000000 1.2020253 0.5624389 0.4802398 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5369 LenP2D= 18445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.98D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -647.244170407216 -647.118650672917 0.125519734299 -647.482639017966 -0.363988345049 -647.501589577942 -0.018950559976 -647.602616763900 -0.101027185958 -647.608052760551 -0.005435996651 -647.608339009220 -0.000286248669 -647.608483809360 -0.000144800140 -647.608491249442 -0.000007440082 -647.608537282802 -0.000046033360 -647.608537237327 0.000000045475 -647.608537451706 -0.000000214379 -647.608537475614 -0.000000023908 -647.608537501071 -0.000000025457 -647.608537501512 -0.000000000441 -647.608537501512 0.000000000000 -647.608537501513 -0.000000000001 -647.608537502 17 6.456140429579e+02 -3.265465808279e+03 1.097005771440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.44517434e-01 -2.05238690e+00 2.68249942e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015231671 0.045264943 0.016395531 0.017403260 0.014283632 0.018933857 -0.004151254 -0.000879118 -0.043903970 -0.006736039 -0.001493534 0.006784664 -0.020227750 0.002995389 0.006601039 -0.010364643 0.010497444 0.006635497 0.007799685 -0.008869133 0.005987594 0.005385705 -0.003812278 -0.008877014 -0.009395445 -0.008330529 -0.000102852 0.009552344 -0.033938488 -0.011220718 -0.001217908 -0.000892281 0.020316231 -0.006488782 -0.003626937 0.001447880 -0.002480963 0.001427626 -0.012368823 0.003024098 0.004815069 0.003222328 0.000566241 0.000192438 0.006295123 0.004957835 0.002721028 0.001212551 0.001264885 0.000715200 -0.004880579 0.000418639 -0.005715089 0.001111286 -0.003412318 -0.002505035 -0.005683277 -0.005103083 -0.010278326 0.002755076 0.010088681 -0.016267409 -0.004458647 -0.000378600 0.005119975 0.002887743 0.004616161 -0.003623466 -0.003801042 -0.006208510 -0.003299752 -0.001810153 0.003645501 0.007112193 0.011577031 -0.011671742 0.000966956 -0.006478429 0.003882334 0.007419479 -0.008577928 0.045264943 0.011135840 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -647.635322309444 -647.635340293330 -0.000017983886 -647.635340099089 0.000000194242 -647.635340391911 -0.000000292823 -647.635340433188 -0.000000041277 -647.635340441144 -0.000000007956 -647.635340441389 -0.000000000245 -647.635340441392 -0.000000000004 -647.635340441398 -0.000000000005 -647.635340441 9 6.446245138262e+02 -3.239135352109e+03 1.084408989613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 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 -18.816500 -18.773201 -18.730219 -14.036877 -13.959617 -10.041666 -9.993453 -9.962775 -9.948255 -9.936205 -9.923773 -9.917805 -9.886055 -1.022796 -0.948354 -0.941624 -0.870921 -0.795361 -0.738467 -0.705400 -0.663225 -0.616590 -0.592825 -0.562766 -0.539916 -0.499627 -0.481161 -0.463257 -0.431993 -0.413768 -0.412637 -0.406853 -0.403477 -0.388667 -0.381214 -0.373327 -0.359871 -0.347492 -0.345283 -0.331781 -0.326853 -0.323455 -0.313906 -0.307256 -0.304569 -0.280988 -0.239307 -0.211069 -0.203510 -0.166053 -0.058002 -0.024034 0.031878 0.065414 0.075831 0.080875 0.086509 0.100704 0.106856 0.116217 0.122343 0.126851 0.137343 0.146268 0.149696 0.154633 0.166848 0.172293 0.181360 0.187428 0.194491 0.200794 0.209534 0.218599 0.222249 0.230020 0.245999 0.258337 0.273395 0.284750 0.297325 0.299636 0.314819 0.317473 0.334490 0.351901 0.354095 0.368907 0.384552 0.392516 0.408687 0.416078 0.423100 0.438597 0.443582 0.455095 0.459832 0.470652 0.488985 0.513046 0.519491 0.537207 0.546791 0.568317 0.599388 0.617376 0.634986 0.655048 0.702752 0.707549 0.726600 0.756141 0.802355 0.819537 0.824811 0.843660 0.868524 0.888008 0.893425 0.923754 0.936763 0.953972 0.966685 0.986601 1.002092 1.006547 1.020911 1.048507 1.065809 1.087238 1.107280 1.109311 1.138164 1.157275 1.165714 1.200948 1.242163 1.264241 1.343236 1.377833 1.444736 1.555700 1.600087 1.726493 1.743661 22.373375 22.443912 22.507286 22.583036 22.596844 22.608042 22.641830 22.650411 31.499958 31.530629 41.450203 41.538010 41.579280 29.115985 29.116971 29.117636 22.045152 22.049204 15.957068 15.956580 15.957441 15.958755 15.959205 15.957171 15.957382 15.956827 2.508938 2.437409 2.769741 2.027417 1.793077 1.612573 1.538087 1.559020 1.677343 1.660126 1.429950 1.609593 1.488257 1.212842 1.250085 1.688595 1.582615 1.578296 1.394911 1.617513 1.290599 1.504645 1.346242 1.671974 1.873202 1.589898 1.349494 1.430916 1.532743 1.327616 1.459624 1.579969 2.401525 2.406331 2.022219 2.299507 1.683987 2.317655 2.114350 1.566903 1.157365 1.442521 1.202796 1.344242 1.499969 1.217201 1.539957 1.424218 1.510661 1.437419 1.329113 1.845654 1.288430 1.141869 1.405125 1.425014 1.319683 1.671076 1.314971 1.587986 1.778614 1.395766 1.581702 1.413525 1.264546 1.762350 1.996959 1.644888 1.488066 1.518201 1.590737 2.110500 1.823295 2.062009 1.915534 1.997777 2.526119 2.184671 1.542556 1.885830 2.037335 2.589653 2.350347 2.569866 2.263785 2.251936 2.811423 2.532708 2.115269 2.076487 2.145994 2.281514 2.232648 2.201491 2.345120 2.393857 2.456289 2.530497 2.587179 2.558623 2.596977 2.914250 2.781860 2.851293 2.769105 2.942864 2.959026 2.883087 2.845941 3.024648 2.655799 2.895387 2.862085 2.920652 2.879240 2.809689 2.777498 2.672755 2.685638 2.821025 2.739599 2.727505 2.741578 2.951624 2.818256 3.121320 2.835715 3.246563 4.071045 4.737077 5.168423 5.241785 57.409034 57.404551 57.407928 57.406792 57.402826 57.392738 57.378170 57.374070 80.072837 80.072920 105.854143 105.840823 105.843011 6.446245138262D+02 PT2422.400S 2017-06-15T06:06:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N C C C C C C C C H H H H H H H H H H H H H H -0.208779 -0.391019 -0.214820 -0.161477 -0.525413 -0.165902 -0.491473 -0.484651 -0.386266 0.197371 0.186045 -0.204974 -0.709734 0.312448 0.238535 0.252940 0.251662 0.237103 0.247358 0.220209 0.218134 0.266183 0.220159 0.212097 0.252888 0.252799 0.378578 0.00000 -10.04167 -9.99345 -9.96278 -9.94825 -9.93620 -9.92377 -9.91781 -9.88605 -1.02280 -0.94835 -0.94162 -0.87092 -0.79536 -0.73847 -0.70540 -0.66322 -0.61659 -0.59282 -0.56277 -0.53992 -0.49963 -0.48116 -0.46326 -0.43199 -0.41377 -0.41264 -0.40685 -0.40348 -0.38867 -0.38121 -0.37333 -0.35987 -0.34749 -0.34528 -0.33178 -0.32685 -0.32346 -0.31391 -0.30726 -0.30457 -0.28099 -0.23931 -0.21107 -0.20351 -0.16605 -0.05800 -0.02403 0.03188 0.06541 0.07583 0.08088 0.08651 0.10070 0.10686 0.11622 0.12234 0.12685 0.13734 0.14627 0.14970 0.15463 0.16685 0.17229 0.18136 0.18743 0.19449 0.20079 0.20953 0.21860 0.22225 0.23002 0.24600 0.25834 0.27340 0.28475 0.29732 0.29964 0.31482 0.31747 0.33449 0.35190 0.35410 0.36891 0.38455 0.39252 0.40869 0.41608 0.42310 0.43860 0.44358 0.45509 0.45983 0.47065 0.48898 0.51305 0.51949 0.53721 0.54679 0.56832 0.59939 0.61738 0.63499 0.65505 0.70275 0.70755 0.72660 0.75614 0.80235 0.81954 0.82481 0.84366 0.86852 0.88801 0.89343 0.92375 0.93676 0.95397 0.96668 0.98660 1.00209 1.00655 1.02091 1.04851 1.06581 1.08724 1.10728 1.10931 1.13816 1.15728 1.16571 1.20095 1.24216 1.26424 1.34324 1.37783 1.44474 1.55570 1.60009 1.72649 1.74366 22.37338 22.44391 22.50729 22.58304 22.59684 22.60804 22.64183 22.65041 31.49996 31.53063 41.45020 41.53801 41.57928 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 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 -18.81650 -18.77320 -18.73022 -14.03688 -13.95962 -10.04167 -9.99345 -9.96278 -9.94825 -9.93620 -9.92377 -9.91781 -9.88605 -1.02280 -0.94835 -0.94162 -0.87092 -0.79536 -0.73847 -0.70540 -0.66322 -0.61659 -0.59282 -0.56277 -0.53992 -0.49963 -0.48116 -0.46326 -0.43199 -0.41377 -0.41264 -0.40685 -0.40348 -0.38867 -0.38121 -0.37333 -0.35987 -0.34749 -0.34528 -0.33178 -0.32685 -0.32346 -0.31391 -0.30726 -0.30457 -0.28099 -0.23931 -0.21107 -0.20351 -0.16605 -0.05800 -0.02403 0.03188 0.06541 0.07583 0.08088 0.08651 0.10070 0.10686 0.11622 0.12234 0.12685 0.13734 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5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13251 0.85920 0.96945 0.86983 1.30155 1.03133 1.04575 0.45744 0.24670 0.37776 1.13237 0.85936 0.95494 0.88895 1.15702 1.09627 1.19113 0.39748 0.32217 0.41123 1.13254 0.85914 0.97820 0.85030 1.12766 1.18872 1.05749 0.39350 0.42611 0.21401 1.15921 0.83100 0.82187 0.70206 0.95352 0.97070 1.15454 0.08215 0.10402 0.38760 1.15928 0.83119 0.82873 0.77910 0.91571 1.04251 1.12716 0.15129 0.30666 0.45786 1.17433 0.81408 0.73597 0.59746 0.78844 0.89329 0.92741 0.00323 0.03710 0.16731 1.17429 0.81419 0.72451 0.65752 0.91198 0.83700 0.91071 0.18990 0.08900 0.16701 1.17428 0.81424 0.72370 0.63957 0.83995 0.91508 0.91034 0.07678 0.21378 0.16380 1.17434 0.81427 0.73497 0.62956 0.90987 0.78011 0.93836 0.11801 0.06866 0.20833 1.17454 0.81405 0.79236 0.24192 0.89538 0.84054 0.74740 0.07230 0.04378 0.14901 1.17472 0.81388 0.81457 0.23354 0.74462 0.79226 0.87521 0.13231 0.13226 0.09735 1.17435 0.81412 0.73044 0.59067 0.82466 0.92111 0.84806 0.07810 0.15158 0.04875 1.17429 0.81432 0.72802 0.68634 0.91564 0.92758 0.85325 0.23014 0.23586 0.12512 0.50823 0.17830 0.51300 0.24680 0.51245 0.23950 0.51270 0.24061 0.51327 0.25193 0.51567 0.24351 0.51418 0.25131 0.52049 0.24621 0.50739 0.25123 0.51016 0.27333 0.51058 0.27548 0.48916 0.20277 0.50340 0.23415 0.47249 0.14828 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 O O O N N C C C C C C C C H H H H H H H H H H H H H H -0.291527 -0.410915 -0.227689 -0.166686 -0.599493 -0.138620 -0.476102 -0.471513 -0.376486 0.228723 0.189279 -0.181834 -0.690559 0.313475 0.240203 0.248054 0.246686 0.234800 0.240821 0.234515 0.233303 0.241377 0.216506 0.213936 0.308064 0.262454 0.379229 0.00000 7.55667859e-01 -1.23823644e+00 -4.79158529e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9207 -3.1473 -1.2179 3.8830 -67.6592 -72.3849 -84.6150 1.4649 5.8530 -1.9569 7.2271 2.5015 -9.7286 1.4649 5.8530 -1.9569 8.5088 27.6639 -2.7357 26.6063 26.8036 -27.5943 14.6650 3.0303 -11.2630 -11.6233 -1795.7107 -739.6087 -447.8138 -2.0918 5.6867 43.0848 -28.8149 24.3944 13.2561 -410.1427 -453.5260 -210.2998 -7.5166 -23.5290 -16.7003 0 -647.6353404 6.212E-9 2.495E-5 5.3731912,1.8597947,-7.2329859,1.0891015,4.3515298,-1.4549255 C01 [X(C8H14N2O3)] 0.7556679 -1.2382364 -0.4791585 @ 0.000020476 0.000040217 0.000015269 0.000021328 -0.000015077 0.000026357 -0.000006221 -0.000008233 -0.000094798 0.000000150 -0.000012217 -0.000081761 0.000058067 -0.000002767 -0.000042887 -0.000026097 -0.000025138 0.000003267 0.000009843 -0.000019709 -0.000000516 0.000002211 -0.000017177 0.000012999 0.000032759 -0.000010076 0.000029995 -0.000010855 -0.000008365 0.000018036 -0.000022463 0.000036694 0.000062162 -0.000071085 0.000021061 0.000053134 -0.000014575 0.000016979 -0.000014284 0.000010984 0.000019636 -0.000000327 0.000002988 0.000008020 0.000006122 0.000004033 -0.000002331 -0.000004943 -0.000007995 0.000022314 0.000001629 0.000000960 -0.000004696 -0.000002533 -0.000012102 -0.000007948 0.000003087 -0.000001377 0.000001793 0.000016390 0.000040002 -0.000015383 0.000008822 -0.000000533 -0.000003173 0.000006476 0.000002349 -0.000021639 0.000011749 -0.000003431 -0.000001909 -0.000007834 -0.000004633 -0.000002573 0.000009589 -0.000017759 0.000009642 -0.000003125 -0.000007025 0.000002056 -0.000032074 172.0972 AuxInfo=1/0/N:13,8,7,9,12,6,10,11,5,4,1,2,3/CRV:7.3,8.3,11.1,13.1/rA:27O1OO1NNCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s1s4;s2s3s6;s5s10;s12;s6;s7;s7;s8;s8;s9;s9;s12;s13;s13;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000083525 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:13,8,7,9,12,6,10,11,5,4,1,2,3/CRV:7.3,8.3,11.1,13.1/rA:27O1OO1NNCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s1s4;s2s3s6;s5s10;s12;s6;s7;s7;s8;s8;s9;s9;s12;s13;s13;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6789.inp" -scrdir="/scratch/" chk=000083525-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 000083525 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 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 (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| 0.000109 0.000030 0.016246 0.006603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.631222e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 862.4665395859 158 368 158 50 50 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 27 27 27 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 0 172.0972 AuxInfo=1/0/N:13,8,7,9,12,6,10,11,5,4,1,2,3/CRV:7.3,8.3,11.1,13.1/rA:27O1OO1NNCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s1s4;s2s3s6;s5s10;s12;s6;s7;s7;s8;s8;s9;s9;s12;s13;s13;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.892456 0.000000 3.550228 2.324791 0.000000 2.310060 3.666222 2.879190 0.000000 2.747863 6.514723 5.602962 3.634597 0.000000 2.768436 2.406664 2.493806 1.475395 4.838875 0.000000 4.239342 3.214838 3.345032 2.376520 5.931670 1.556333 0.000000 4.649857 4.244526 3.460070 2.385665 5.778400 2.434553 1.550333 0.000000 3.719180 4.669236 3.572750 1.488488 4.322732 2.468138 2.438137 1.549132 0.000000 1.275121 4.215141 3.386047 1.378894 2.422184 2.466278 3.685134 3.734646 2.574405 0.000000 3.148755 1.398692 1.248290 2.477530 5.510606 1.534695 2.550969 3.194997 3.417258 3.134381 0.000000 2.453940 5.677225 4.456951 2.503658 1.471256 3.871218 4.849547 4.484502 3.018238 1.540301 4.494617 0.000000 3.247352 5.969672 4.250853 3.284436 2.547157 4.550230 5.529670 4.934280 3.616179 2.513695 4.711120 1.563192 0.000000 2.591261 2.477144 3.270092 2.133979 4.858719 1.101699 2.232057 3.388094 3.309253 2.695821 2.142455 4.190906 5.080178 0.000000 4.562283 3.947456 4.361416 2.830173 6.055193 2.178336 1.104720 2.199572 2.842292 4.030110 3.455044 5.137684 6.064953 2.418506 0.000000 4.989390 2.954373 3.467234 3.329425 6.920241 2.223622 1.101890 2.231275 3.418000 4.589863 2.667822 5.826985 6.375422 2.778829 1.787232 0.000000 4.989431 4.129024 2.970105 2.882292 6.239835 2.840794 2.190966 1.104004 2.186120 4.133067 3.047250 4.852445 4.963805 3.907811 3.095965 2.477937 0.000000 5.616129 5.201578 4.524093 3.322069 6.486558 3.410589 2.222486 1.102507 2.212510 4.639353 4.252754 5.225751 5.729140 4.249305 2.480584 2.741818 1.789102 0.000000 4.081104 5.229340 3.660928 2.149639 4.307519 3.272584 3.369745 2.212086 1.103401 2.871802 3.869720 2.877643 3.035492 4.181079 3.905335 4.229917 2.396846 2.781284 0.000000 4.147405 5.502681 4.632902 2.142399 4.264736 3.147660 2.957794 2.209463 1.107875 2.984870 4.344745 3.167449 4.064622 3.751855 2.952793 4.007885 3.074595 2.431542 1.793697 0.000000 3.303698 6.176230 4.937306 2.626985 2.114007 4.089215 4.737330 4.151455 2.603012 2.178228 4.935198 1.107532 2.183479 4.501958 4.909440 5.781110 4.642273 4.696531 2.437541 2.449914 0.000000 3.036512 5.741825 4.098616 3.686169 2.814438 4.725280 5.910108 5.520800 4.335125 2.735230 4.617253 2.195967 1.104405 5.150180 6.511981 6.660881 5.460439 6.426845 3.863176 4.898786 3.096844 0.000000 3.684146 5.667162 3.692089 3.111371 3.506534 4.296470 5.082629 4.291477 3.155986 2.801300 4.326607 2.235325 1.106503 5.033190 5.747095 5.847551 4.144067 5.071880 2.371237 3.797729 2.542649 1.789021 0.000000 4.209242 7.074366 5.300883 4.253355 2.809409 5.591126 6.480191 5.750908 4.372429 3.480308 5.805121 2.198470 1.105929 6.112116 6.958925 7.360200 5.790106 6.431995 3.668691 4.654131 2.534810 1.795973 1.791114 0.000000 2.258175 6.147098 5.477981 3.791285 1.027608 4.761461 6.030742 6.107882 4.772755 2.448303 5.305829 2.081718 3.004121 4.612575 6.174536 6.944886 6.537688 6.912720 4.867814 4.835713 2.942453 2.906509 3.960482 3.440562 0.000000 3.677549 7.427944 6.344032 4.518163 1.023568 5.786788 6.842265 6.548447 5.043184 3.340108 6.382690 2.109432 2.713728 5.864215 6.987709 7.837709 6.954124 7.211626 4.854412 4.949374 2.584046 2.987618 3.759465 2.566489 1.716488 0.000000 4.481164 0.995438 2.409088 4.408378 7.098335 3.281205 4.051057 4.916950 5.367540 4.861213 1.968640 6.246949 6.323756 3.435490 4.866668 3.683572 4.605212 5.882957 5.785704 6.283431 6.818276 5.976575 5.971035 7.415959 6.693499 7.956174 0.000000 C8H14N2O3 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 0 172.0972 AuxInfo=1/0/N:13,8,7,9,12,6,10,11,5,4,1,2,3/CRV:7.3,8.3,11.1,13.1/rA:27O1OO1NNCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4s8;s1s4;s2s3s6;s5s10;s12;s6;s7;s7;s8;s8;s9;s9;s12;s13;s13;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2020254 0.5624389 0.4802398 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= 5671 NPrTT= 28756 LenC2= 5369 LenP2D= 18445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.98D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -647.289244016499 -647.132666899261 0.156577117238 -647.505426801877 -0.372759902616 -647.492640250395 0.012786551481 -647.587484622050 -0.094844371655 -647.634806312351 -0.047321690301 -647.635053741347 -0.000247428996 -647.635230126403 -0.000176385056 -647.635240521783 -0.000010395380 -647.635243982158 -0.000003460375 -647.635341314754 -0.000097332596 -647.635341329700 -0.000000014946 -647.635341420280 -0.000000090580 -647.635341501048 -0.000000080768 -647.635341505800 -0.000000004752 -647.635341505895 -0.000000000096 -647.635341505922 -0.000000000026 -647.635341505923 -0.000000000001 -647.635341506 18 6.446245201878e+02 -3.239135420888e+03 1.084409019609e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913373. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.43D-15 1.19D-09 XBig12= 1.27D+02 5.59D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.43D-15 1.19D-09 XBig12= 6.22D+01 2.54D+00. 81 vectors produced by pass 2 Test12= 6.43D-15 1.19D-09 XBig12= 6.74D-02 5.11D-02. 81 vectors produced by pass 3 Test12= 6.43D-15 1.19D-09 XBig12= 3.30D-05 6.21D-04. 46 vectors produced by pass 4 Test12= 6.43D-15 1.19D-09 XBig12= 2.55D-09 4.58D-06. 4 vectors produced by pass 5 Test12= 6.43D-15 1.19D-09 XBig12= 1.75D-13 4.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 374 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.859 1.487 105.254 -3.765 4.294 91.049 175.553 2.240 187.159 -11.142 19.735 167.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1206.700S 2017-06-15T06:11:25.000+02:00 -18.81650 -18.77320 -18.73022 -14.03688 -13.95962 -10.04166 -9.99345 -9.96278 -9.94826 -9.93620 -9.92377 -9.91781 -9.88605 -1.02280 -0.94835 -0.94162 -0.87092 -0.79536 -0.73847 -0.70540 -0.66322 -0.61659 -0.59282 -0.56277 -0.53992 -0.49963 -0.48116 -0.46326 -0.43199 -0.41377 -0.41264 -0.40685 -0.40348 -0.38867 -0.38121 -0.37333 -0.35987 -0.34749 -0.34528 -0.33178 -0.32685 -0.32346 -0.31391 -0.30726 -0.30457 -0.28099 -0.23931 -0.21107 -0.20351 -0.16605 -0.05800 -0.02403 0.03188 0.06541 0.07583 0.08087 0.08651 0.10070 0.10685 0.11622 0.12234 0.12685 0.13734 0.14627 0.14970 0.15464 0.16685 0.17229 0.18136 0.18743 0.19449 0.20079 0.20953 0.21860 0.22225 0.23002 0.24600 0.25833 0.27339 0.28475 0.29732 0.29963 0.31482 0.31748 0.33449 0.35189 0.35409 0.36891 0.38456 0.39251 0.40868 0.41608 0.42311 0.43860 0.44358 0.45510 0.45983 0.47065 0.48898 0.51305 0.51949 0.53721 0.54679 0.56831 0.59939 0.61738 0.63498 0.65505 0.70275 0.70756 0.72661 0.75614 0.80236 0.81955 0.82481 0.84366 0.86853 0.88801 0.89343 0.92375 0.93676 0.95397 0.96668 0.98660 1.00209 1.00654 1.02091 1.04852 1.06581 1.08724 1.10728 1.10931 1.13816 1.15728 1.16572 1.20095 1.24217 1.26424 1.34323 1.37783 1.44474 1.55569 1.60010 1.72650 1.74366 22.37338 22.44391 22.50729 22.58304 22.59685 22.60804 22.64183 22.65041 31.49996 31.53063 41.45020 41.53801 41.57928 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 O O O N N C C C C C C C C H H H H H H H H H H H H H H -0.291524 -0.410924 -0.227691 -0.166735 -0.599496 -0.138552 -0.476173 -0.471503 -0.376501 0.228764 0.189312 -0.181835 -0.690588 0.313469 0.240213 0.248051 0.246692 0.234805 0.240829 0.234517 0.233303 0.241374 0.216505 0.213944 0.308064 0.262456 0.379225 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C C C -0.291524 -0.031699 -0.227691 -0.166735 -0.028976 0.174917 0.012091 0.009994 0.098845 0.228764 0.189312 0.051468 -0.018765 0.00000 7.17148122e-01 1.25912832e+00 4.83926186e-01 1.21859386e+02 1.48657915e+00 1.05253697e+02 -3.76459214e+00 4.29395063e+00 9.10485943e+01 -14.2003 -6.3805 -0.0009 -0.0007 0.0007 3.7065 41.1228 46.9925 60.9298 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.9492 46.9589 60.8874 77.7130 124.4492 138.6211 179.4494 236.2779 242.5438 257.4792 285.9961 309.6287 319.8933 335.7624 387.2946 438.6530 518.5322 553.8226 587.8091 623.3521 636.2381 685.2218 706.9173 712.7029 782.8417 822.7124 868.5998 880.2268 907.2566 919.3330 957.2255 990.8525 1008.9999 1046.3624 1048.3706 1062.4460 1099.5546 1146.9059 1151.3541 1165.2811 1187.1826 1192.3179 1234.5252 1251.4164 1262.5309 1300.0627 1302.0905 1325.5904 1332.2435 1338.8102 1360.9472 1373.8494 1417.1481 1464.0336 1471.0999 1473.0775 1476.2610 1491.1784 1563.1423 1631.5563 1665.9371 2972.7070 2977.6506 2983.7091 3022.1994 3023.8984 3056.2249 3067.3958 3069.7593 3089.0058 3089.5436 3102.2425 3440.8201 3516.2686 3581.8884 4.3428 6.3700 4.7592 5.4243 3.4461 3.3895 2.6337 3.0708 1.1397 2.0638 1.2591 3.1230 3.8718 5.6282 6.1707 2.5377 3.8209 2.1927 1.9177 2.0226 1.4411 3.6452 4.5480 3.8435 2.6445 4.3729 1.8895 2.2305 1.5880 2.5379 2.8722 1.8391 1.6780 2.6463 2.5930 1.7728 1.8352 1.4173 1.3471 1.5161 2.3342 2.6222 1.2778 1.6131 1.6680 1.3756 1.3035 1.3226 1.4712 1.6825 1.6580 1.2363 2.8794 1.0520 1.0848 1.1007 1.1037 1.0928 3.3831 1.3509 8.6067 1.0377 1.0679 1.0778 1.0625 1.0643 1.0983 1.0995 1.0860 1.1022 1.1007 1.1051 1.0457 1.0641 1.0967 0.0043 0.0083 0.0104 0.0193 0.0314 0.0384 0.0500 0.1010 0.0395 0.0806 0.0607 0.1764 0.2334 0.3738 0.5453 0.2877 0.6053 0.3962 0.3904 0.4631 0.3437 1.0084 1.3391 1.1503 0.9549 1.7439 0.8399 1.0182 0.7701 1.2638 1.5506 1.0638 1.0065 1.7071 1.6791 1.1791 1.3072 1.0984 1.0522 1.2129 1.9383 2.1963 1.1474 1.4884 1.5665 1.3698 1.3021 1.3693 1.5385 1.7769 1.8094 1.3749 3.4071 1.3286 1.3832 1.4072 1.4172 1.4317 4.8703 2.1187 14.0735 5.4027 5.5786 5.6531 5.7179 5.7337 6.0441 6.0949 6.0294 6.1967 6.1900 6.2664 7.2939 7.7519 8.2905 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