Gaussian 09 GINC-KIMIK2019 CBGUSER 000183830 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 317.2222095999998 0 1 AuxInfo=1/0/N:19,21,15,16,17,12,13,14,22,18,11,10,9,20,2,3,4,8,7,5,6,1/E:(4,5)(6,7)(15,16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,18.1,20.1,21.1/rA:31SFFFO1O1NN1C3C3C3C3C3C3C3C3C3C3C3CC3C2HHHHHHHHH/rB:;;;s1;s1;s1;;s1;s7;;s10;s10;s9;s9;s11s12;s11s13;s14;s15;s2s3s4s11;s18s19;s8s18;s7;s12;s13;s14;s15;s16;s17;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13171.inp" -scrdir="/scratch/" chk=000183830.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183830 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 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 21 5 6 7 9 20 20 20 10 23 22 14 15 12 13 16 17 20 16 24 17 25 18 26 19 27 28 29 21 22 21 30 31 1.4434 1.4386 1.7338 1.7317 1.3434 1.3459 1.3464 1.4116 1.0318 1.1558 1.396 1.3994 1.4097 1.4167 1.4027 1.4068 1.4954 1.3926 1.0953 1.3889 1.0877 1.4051 1.0976 1.3988 1.098 1.0937 1.0936 1.4077 1.4319 1.3962 1.0915 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 1 1 10 1 1 14 7 7 12 16 16 17 10 10 16 10 10 17 9 9 18 9 9 19 11 11 12 11 11 13 14 14 21 15 15 21 2 2 2 3 3 4 18 18 19 1 1 1 1 1 1 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 6 7 9 7 9 9 10 23 23 14 15 15 12 13 13 17 20 20 16 24 24 17 25 25 18 26 26 19 27 27 12 28 28 13 29 29 21 22 22 21 30 30 3 4 11 4 11 11 19 31 31 122.2391 102.481 109.257 109.0596 109.1703 102.7691 126.8543 117.6798 115.2467 120.2242 119.3653 120.4047 121.8966 118.3316 119.7625 119.5873 121.6107 118.7989 119.7532 121.2366 118.9079 119.7814 120.4773 119.7411 119.397 120.8453 119.7556 120.1237 120.1615 119.7118 120.6033 120.699 118.6963 120.4864 120.1346 119.3789 120.3226 119.9146 119.7625 120.0882 119.9568 119.9547 103.4088 103.318 116.528 103.4453 114.302 114.2328 119.6603 119.9362 120.4033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 8 8 22 22 18 18 2 2 -1 -2 180.1754 estimate D2E/DX2|estimate D2E/DX2 180.1043 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 5 5 6 6 9 9 5 5 6 6 7 7 1 1 23 23 1 1 15 15 1 1 14 14 7 7 13 13 7 7 12 12 17 17 20 20 16 16 20 20 16 16 16 17 17 17 10 10 24 24 10 10 25 25 9 9 26 26 9 9 27 27 14 14 22 22 15 15 30 30 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 10 23 10 23 10 23 14 15 14 15 14 15 12 13 12 13 18 26 18 26 19 27 19 27 16 24 16 24 17 25 17 25 12 28 12 28 13 29 13 29 2 3 4 2 3 4 11 28 11 28 11 29 11 29 21 22 21 22 21 30 21 30 19 31 19 31 18 31 18 31 -166.0088 8.3293 -35.125 139.2131 80.6305 -105.0315 163.2964 -15.8343 27.2668 -151.8639 -88.409 92.4603 9.4288 -169.4595 -165.0281 16.0836 -179.7635 -0.2871 -0.642 178.8345 179.7693 0.4046 0.6402 -178.7244 -177.4035 6.3153 1.4692 -174.812 177.4823 -2.3917 -1.4304 178.6956 -1.1264 178.4455 179.5162 -0.912 1.1648 -178.9297 -179.4596 0.4459 -2.6014 118.0492 -123.0676 178.0362 -61.3132 57.57 -0.191 -179.7714 176.1768 -3.4035 0.1112 -179.795 179.9861 0.08 0.2175 -179.9403 -179.2647 0.5775 -0.2056 179.9948 179.1619 -0.6377 0.21 -179.9586 -179.6324 0.199 -0.2159 179.9534 179.5837 -0.2469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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 31 31 31 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= 11935 NPrTT= 61913 LenC2= 9987 LenP2D= 31675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.81D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00264 0.00472 0.00653 0.01550 0.01567 0.01809 0.01834 0.01963 0.02006 0.02038 0.02046 0.02058 0.02073 0.02077 0.02099 0.02109 0.02120 0.02127 0.02169 0.02176 0.02282 0.02492 0.07601 0.07964 0.09214 0.10000 0.10548 0.10730 0.11135 0.12307 0.12865 0.13911 0.15464 0.15947 0.15996 0.16001 0.16022 0.16050 0.16083 0.16127 0.17662 0.19594 0.22005 0.22025 0.22769 0.23207 0.23519 0.23809 0.24393 0.24657 0.25038 0.25119 0.25464 0.25763 0.26530 0.31634 0.33321 0.33904 0.34022 0.34395 0.34416 0.34425 0.34646 0.35109 0.35121 0.38322 0.40826 0.41087 0.41455 0.41794 0.42328 0.43200 0.44176 0.44783 0.45443 0.45570 0.45656 0.46115 0.47108 0.47492 0.48332 0.53267 0.55313 0.56614 0.74894 1.29249 RFO step: Lambda=-3.37506172D-08. 1 2 0.00065568 0.00000030 0.00000029 0.00000008 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 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 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 3.07681 3.07457 3.74076 3.56694 2.66671 2.68890 2.69002 2.68142 1.96450 2.25886 2.64484 2.65356 2.68825 2.69346 2.67383 2.67756 2.83622 2.65484 2.06799 2.65462 2.07148 2.68842 2.06934 2.67215 2.06784 2.06649 2.06833 2.68893 2.72154 2.66623 2.06728 2.06777 2.15011 1.78823 1.89232 1.94981 1.86798 1.78115 2.03487 1.74065 1.98048 2.05178 2.06070 2.17012 2.08004 2.11918 2.08277 2.10059 2.11028 2.07231 2.09965 2.08451 2.09860 2.09953 2.09097 2.09267 2.04867 2.11067 2.12353 2.05047 2.10797 2.12459 2.09257 2.09245 2.09801 2.09064 2.09735 2.09505 2.09315 2.09363 2.09641 2.10143 2.08966 2.09210 1.85796 1.85884 1.97487 1.83536 1.96519 1.96161 2.10243 2.08082 2.09991 3.14205 3.14656 -2.52401 -0.38542 -0.18970 1.94889 1.80064 -2.34396 2.57707 -0.52922 0.22318 -2.88311 -1.82683 1.35006 -1.24721 1.94751 3.02794 -0.06052 -3.11800 -0.00301 -0.01413 3.10086 3.11733 -0.00553 0.01364 -3.10922 -3.08470 0.02568 0.00488 3.11527 3.05643 -0.07778 -0.03196 3.11702 -0.01334 -3.13602 3.13015 0.00747 -0.01362 -3.13705 3.12612 0.00269 -0.04485 2.06303 -2.15121 3.09861 -1.07670 0.99225 0.01753 3.14015 -3.09260 0.03002 0.03626 -3.12347 -3.11273 0.01073 0.00305 -3.13951 -3.11173 0.02889 -0.00198 -3.14132 3.12069 -0.01865 0.00771 3.14103 -3.13291 0.00041 -0.00827 -3.14150 3.13107 -0.00216 0.00004 -0.00009 -0.00005 0.00004 0.00001 0.00000 0.00003 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-0.00003 0.00007 0.00006 -0.00007 -0.00008 -0.00007 -0.00005 0.00003 0.00004 0.00000 -0.00002 0.00000 -0.00002 3.07690 3.07427 3.74023 3.56726 2.66670 2.68881 2.69005 2.68142 1.96448 2.25885 2.64481 2.65354 2.68824 2.69346 2.67382 2.67755 2.83624 2.65484 2.06800 2.65462 2.07149 2.68845 2.06933 2.67216 2.06784 2.06649 2.06833 2.68892 2.72153 2.66624 2.06728 2.06777 2.15021 1.78810 1.89223 1.94977 1.86798 1.78132 2.03490 1.74070 1.98054 2.05177 2.06064 2.17018 2.08003 2.11918 2.08278 2.10061 2.11029 2.07228 2.09964 2.08451 2.09861 2.09953 2.09095 2.09269 2.04863 2.11073 2.12351 2.05044 2.10795 2.12464 2.09257 2.09246 2.09800 2.09062 2.09735 2.09506 2.09315 2.09361 2.09643 2.10143 2.08966 2.09209 1.85803 1.85878 1.97486 1.83538 1.96518 1.96161 2.10244 2.08081 2.09991 3.14205 3.14656 -2.52433 -0.38560 -0.19001 1.94872 1.80041 -2.34406 2.57757 -0.52871 0.22361 -2.88267 -1.82643 1.35047 -1.24749 1.94720 3.02753 -0.06097 -3.11798 -0.00299 -0.01413 3.10086 3.11725 -0.00547 0.01357 -3.10915 -3.08478 0.02557 0.00484 3.11519 3.05645 -0.07775 -0.03197 3.11701 -0.01333 -3.13603 3.13000 0.00729 -0.01369 -3.13704 3.12621 0.00286 -0.04316 2.06478 -2.14944 3.10013 -1.07511 0.99385 0.01758 3.14022 -3.09252 0.03012 0.03633 -3.12349 -3.11266 0.01070 0.00312 -3.13954 -3.11167 0.02887 -0.00191 -3.14126 3.12062 -0.01873 0.00765 3.14098 -3.13288 0.00045 -0.00827 -3.14152 3.13107 -0.00217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000011 0.003495 0.000656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.260214e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 3 4 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 21 5 6 7 9 20 20 20 10 23 22 14 15 12 13 16 17 20 16 24 17 25 18 26 19 27 28 29 21 22 21 30 31 1.6282 1.627 1.9795 1.8875 1.4112 1.4229 1.4235 1.4189 1.0396 1.1953 1.3996 1.4042 1.4226 1.4253 1.4149 1.4169 1.5009 1.4049 1.0943 1.4048 1.0962 1.4227 1.095 1.414 1.0943 1.0935 1.0945 1.4229 1.4402 1.4109 1.094 1.0942 -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 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 5 5 5 6 6 7 1 1 10 1 1 14 7 7 12 16 16 17 10 10 16 10 10 17 9 9 18 9 9 19 11 11 12 11 11 13 14 14 21 15 15 21 2 2 2 3 3 4 18 18 19 1 1 1 1 1 1 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 6 7 9 7 9 9 10 23 23 14 15 15 12 13 13 17 20 20 16 24 24 17 25 25 18 26 26 19 27 27 12 28 28 13 29 29 21 22 22 21 30 30 3 4 11 4 11 11 19 31 31 123.1921 102.4579 108.422 111.716 107.0273 102.0525 116.5894 99.7316 113.4731 117.5582 118.0692 124.3388 119.1773 121.4198 119.3338 120.3552 120.91 118.7347 120.3012 119.4337 120.2409 120.2941 119.8036 119.901 117.38 120.9326 121.6693 117.4834 120.7777 121.7299 119.8955 119.8885 120.2071 119.7848 120.1693 120.0377 119.9286 119.9561 120.1153 120.4029 119.7284 119.8685 106.4534 106.5036 113.152 105.1582 112.5971 112.3917 120.4601 119.222 120.3162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 8 22 18 2 -1 180.0264 -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 5 5 6 6 9 9 5 5 6 6 7 7 1 1 23 23 1 1 15 15 1 1 14 14 7 7 13 13 7 7 12 12 17 17 20 20 16 16 20 20 16 16 16 17 17 17 10 10 24 24 10 10 25 25 9 9 26 26 9 9 27 27 14 14 22 22 15 15 30 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 10 23 10 23 10 23 14 15 14 15 14 15 12 13 12 13 18 26 18 26 19 27 19 27 16 24 16 24 17 25 17 25 12 28 12 28 13 29 13 29 2 3 4 2 3 4 11 28 11 28 11 29 11 29 21 22 21 22 21 30 21 30 19 31 19 31 18 31 18 -144.6151 -22.083 -10.8689 111.6633 103.1689 -134.2989 147.6553 -30.3221 12.7872 -165.1903 -104.6697 77.3529 -71.4599 111.5841 173.4884 -3.4677 -178.648 -0.1724 -0.8095 177.6662 178.6098 -0.3167 0.7815 -178.145 -176.7405 1.4715 0.2799 178.4919 175.1204 -4.4565 -1.831 178.5921 -0.7641 -179.6807 179.3443 0.4277 -0.7806 -179.7399 179.1133 0.1539 -2.5695 118.203 -123.2551 177.5373 -61.6903 56.8516 1.0045 179.9176 -177.193 1.7201 2.0774 -178.9619 -178.3462 0.6146 0.1747 -179.8808 -178.289 1.6555 -0.1132 -179.9844 178.8024 -1.0687 0.4419 179.9679 -179.5025 0.0235 -0.4739 -179.9947 179.3971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.2222095999998 AuxInfo=1/0/N:19,21,15,16,17,12,13,14,22,18,11,10,9,20,2,3,4,8,7,5,6,1/E:(4,5)(6,7)(15,16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,18.1,20.1,21.1/rA:31SFFFO1O1NN1C3C3C3C3C3C3C3C3C3C3C3CC3C2HHHHHHHHH/rB:;;;s1;s1;s1;;s1;s7;;s10;s10;s9;s9;s11s12;s11s13;s14;s15;s2s3s4s11;s18s19;s8s18;s7;s12;s13;s14;s15;s16;s17;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.417479 0.000000 7.707824 2.110636 0.000000 7.614243 2.109721 2.113541 0.000000 1.443412 8.701962 8.781144 8.784287 0.000000 1.438601 6.996586 7.500795 7.591051 2.523577 0.000000 1.733833 6.450644 6.386277 6.353485 2.484217 2.589359 0.000000 6.188516 7.404576 8.939957 7.652703 7.361544 6.083682 6.704825 0.000000 1.731721 7.632271 8.195085 7.647372 2.594428 2.589319 2.707819 4.837939 0.000000 2.816900 5.062013 5.005617 4.993071 3.836354 3.149068 1.411646 6.497122 3.505427 0.000000 5.453892 2.415686 2.388386 2.387882 6.611602 5.352271 4.216899 6.942441 5.815523 2.806378 0.000000 3.209089 4.223401 4.657543 4.675473 4.494822 2.933363 2.466337 5.861071 3.769143 1.409662 2.428194 0.000000 4.079216 4.841917 4.311321 4.284252 4.888970 4.551713 2.428556 7.311636 4.626120 1.416681 2.427133 2.444753 0.000000 2.716900 6.989110 7.883194 7.150033 3.864123 2.972764 3.484294 3.508105 1.396004 3.789638 5.519837 3.598820 4.909751 0.000000 2.708134 8.768479 9.222065 8.538415 2.919225 3.822416 3.517163 5.381685 1.399418 4.488154 6.855705 5.004870 5.385069 2.425829 0.000000 4.595701 2.831195 3.473270 3.504538 5.880832 4.233244 3.727852 6.110948 4.988631 2.423860 1.402727 1.392645 2.804282 4.577133 6.193299 0.000000 5.234238 3.690101 3.001581 2.972160 6.182699 5.471061 3.701204 7.505220 5.658041 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6.777112 2.578540 3.429788 1.031849 7.556514 3.350603 2.073641 4.738191 3.347203 2.561332 4.313775 3.823631 4.491718 3.942850 5.420960 5.039050 6.203928 5.727580 6.561466 0.000000 2.841927 4.858182 5.534223 5.589367 4.198206 2.145044 2.738620 5.548140 3.457781 2.188208 3.411300 1.095318 3.445416 3.200800 4.816306 2.148007 3.899938 4.454626 5.725548 4.676714 5.582484 4.921527 3.727780 0.000000 4.380022 5.799646 5.029492 4.992773 4.903373 5.106376 2.656243 8.004485 4.936027 2.180147 3.410702 3.433441 1.087661 5.445291 5.450212 3.891904 2.147325 6.342726 6.346344 4.645229 6.750138 7.193770 2.352596 4.351984 0.000000 2.884199 6.221119 7.256909 6.658606 4.226917 2.635583 3.549111 3.490249 2.173664 3.553909 4.960686 2.974078 4.757486 1.097606 3.425214 3.847877 5.338039 2.170247 3.905487 6.128904 3.431981 2.679517 4.514804 2.404827 5.475012 0.000000 2.855719 9.418974 9.668186 9.121514 2.515311 4.143087 3.595115 6.479541 2.169788 4.783090 7.352842 5.511194 5.594265 3.420416 1.097985 6.769169 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51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74090 1.22758 0.97495 1.00620 1.15080 0.39196 1.79862 1.80107 1.79967 0.20832 0.20767 0.20782 0.73369 0.76791 0.74465 0.36042 0.40796 0.30178 1.13094 0.86128 1.02793 0.89309 1.38893 1.35792 1.20292 0.47649 0.45859 0.34460 1.13095 0.86129 1.02748 0.89754 1.26477 1.27762 1.40545 0.38910 0.39348 0.49525 1.13095 0.86129 1.02732 0.89780 1.39061 1.27223 1.28508 0.47170 0.40133 0.40595 1.13253 0.85903 0.95832 1.02402 1.09623 1.13407 1.18443 0.35324 0.37957 0.43070 1.13252 0.85903 0.95853 1.02475 1.19092 1.25206 0.97468 0.41944 0.45462 0.25475 1.15916 0.83105 0.79958 0.86233 0.93902 1.14374 1.02566 0.20170 0.46523 0.37749 1.16039 0.82962 0.95034 0.74988 0.86938 0.98144 0.88175 0.19253 0.16552 0.18918 1.17422 0.81386 0.75086 0.50195 0.89910 0.87224 0.90758 0.14389 -0.07916 0.07822 1.17442 0.81406 0.77065 0.28087 0.81752 0.80550 0.94197 -0.09972 0.13507 -0.21346 1.17422 0.81409 0.75108 0.39355 0.86986 0.85931 0.92713 -0.06564 0.17210 -0.16161 1.17428 0.81407 0.74811 0.52954 0.92932 0.81144 0.91373 0.10986 0.20914 0.10026 1.17430 0.81410 0.74820 0.53559 0.91283 0.82792 0.90612 0.11135 0.24115 0.14014 1.17435 0.81386 0.75351 0.58462 0.84953 0.90700 0.86350 0.19173 -0.00937 0.21057 1.17438 0.81402 0.75679 0.55057 0.82765 0.95724 0.83009 0.13545 0.08166 0.12151 1.17437 0.81398 0.75200 0.58459 0.91476 0.77740 0.92981 0.07651 0.21975 0.16788 1.17437 0.81401 0.75562 0.53782 0.92768 0.77901 0.91683 0.11582 0.17707 0.10503 1.17428 0.81402 0.75798 0.37105 0.86889 0.90372 0.87117 0.00341 -0.18144 -0.00348 1.17438 0.81412 0.75849 0.51188 0.85196 0.91430 0.85670 0.18815 -0.07062 0.17938 1.17464 0.81378 0.82629 0.23698 0.92405 0.74126 0.71675 0.11406 0.09094 0.11174 1.17440 0.81398 0.75926 0.57277 0.81978 0.96428 0.82546 0.13462 0.18079 0.12422 1.17451 0.81359 0.78274 0.29696 0.83647 0.90005 0.84363 0.20927 0.19338 0.20753 0.47738 0.15977 0.50727 0.19538 0.51708 0.24541 0.50556 0.21387 0.50607 0.20467 0.51219 0.22126 0.51330 0.22614 0.51359 0.22999 0.51186 0.21423 5.0665 -0.2465 5.2331 7.2881 -145.7416 -150.1457 -128.0677 15.5075 10.8130 -0.1153 -4.4233 -8.8274 13.2506 15.5075 10.8130 -0.1153 113.1762 8.0200 26.6375 -28.6873 87.1836 46.7035 -21.5975 -2.0872 67.3091 18.1944 -7733.1492 -3217.4189 -826.3434 -242.8777 188.6802 -394.4418 332.2067 62.5965 130.3559 -1708.2717 -1260.9158 -648.1674 89.3679 92.7871 -127.6378 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 0 317.2222095999998 AuxInfo=1/0/N:19,21,15,16,17,12,13,14,22,18,11,10,9,20,2,3,4,8,7,5,6,1/E:(4,5)(6,7)(15,16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,18.1,20.1,21.1/rA:31SFFFO1O1NN1C3C3C3C3C3C3C3C3C3C3C3CC3C2HHHHHHHHH/rB:;;;s1;s1;s1;;s1;s7;;s10;s10;s9;s9;s11s12;s11s13;s14;s15;s2s3s4s11;s18s19;s8s18;s7;s12;s13;s14;s15;s16;s17;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.483381 0.000000 7.380936 2.270131 0.000000 7.832333 2.271347 2.260594 0.000000 1.628178 8.901356 8.604245 8.982924 0.000000 1.626990 6.937660 6.641451 7.538460 2.863297 0.000000 1.979523 6.442001 6.439579 6.402776 2.821351 2.991478 0.000000 6.345970 8.635492 9.766953 10.316550 7.582295 6.105458 7.217600 0.000000 1.887541 7.939985 8.332841 8.620629 2.855897 2.829923 3.006945 4.887196 0.000000 2.906262 5.065981 5.044401 5.036757 4.027825 3.236418 1.418948 7.324710 3.890687 0.000000 5.470557 2.430928 2.432784 2.430359 6.727743 5.134527 4.245160 8.291372 6.276466 2.827941 0.000000 3.502701 4.188724 4.702465 4.717975 4.924437 3.542708 2.450558 6.372605 3.919616 1.422563 2.440749 0.000000 3.935391 4.871616 4.335200 4.313166 4.785371 4.046573 2.480642 8.620628 5.216530 1.425320 2.440990 2.458019 0.000000 2.822427 7.578662 8.162348 8.615699 4.057635 3.043674 3.898321 3.567250 1.399589 4.383701 6.276547 3.975219 5.730960 0.000000 2.833532 8.967973 9.456899 9.505976 3.161936 4.102578 3.606061 5.483312 1.404201 4.725611 7.262238 4.872032 6.032077 2.479481 0.000000 4.788107 2.784352 3.521988 3.554023 6.217761 4.516945 3.738569 6.934749 5.235750 2.452361 1.414932 1.404881 2.829809 5.080926 6.233902 0.000000 5.122960 3.733465 3.027807 2.984865 6.116525 4.940824 3.757942 9.051357 6.270948 2.454571 1.416901 2.831248 1.404766 6.553999 7.177420 2.456817 0.000000 4.146185 8.347025 9.207240 9.537925 5.205038 4.453806 5.070004 2.635502 2.411262 5.564736 7.304971 4.987472 6.958221 1.422651 2.847884 6.000005 7.720923 0.000000 4.147013 9.613192 10.358528 10.338547 4.540043 5.223005 4.844399 4.917865 2.409144 5.830009 8.156219 5.718039 7.200084 2.848018 1.414043 6.991894 8.246842 2.459845 0.000000 6.918741 1.411164 1.422907 1.423496 8.195397 6.430775 5.745686 9.145739 7.674697 4.328637 1.500861 3.822015 3.804124 7.536569 8.689862 2.537003 2.510959 8.486098 9.512898 0.000000 4.663514 9.330714 10.246335 10.351748 5.394373 5.365820 5.454783 3.566891 2.776251 6.185369 8.174225 5.765866 7.602434 2.463450 2.451433 6.888493 8.486111 1.422920 1.410910 9.420391 0.000000 5.297913 8.403768 9.425368 9.883999 6.478134 5.255853 6.196527 1.195335 3.736530 6.452398 7.748510 5.634506 7.799744 2.478746 4.288018 6.393811 8.370967 1.440175 3.774263 8.754374 2.480967 0.000000 2.386401 7.092916 6.845336 6.764601 2.615516 3.475677 1.039570 8.165255 3.687614 2.066213 4.763763 3.344972 2.590243 4.741525 4.092483 4.512364 3.984246 5.921937 5.413632 6.238182 6.195285 7.113936 0.000000 3.352105 4.825933 5.616451 5.627139 4.848150 3.529031 2.667596 5.398150 3.231260 2.179743 3.434732 1.094333 3.447924 3.116363 4.153928 2.172520 3.925028 3.978791 4.825079 4.706472 4.749534 4.623961 3.688215 0.000000 4.102044 5.851487 5.053839 5.028357 4.583966 4.357197 2.723552 9.415511 5.600806 2.187756 3.435214 3.451746 1.096181 6.306928 6.300259 3.925842 2.170310 7.579383 7.567091 4.679772 8.127558 8.530132 2.391845 4.354093 0.000000 2.929220 6.971264 7.445882 8.137895 4.349921 2.549167 4.032866 3.581589 2.175681 4.224551 5.780017 3.703307 5.460693 1.095045 3.462752 4.628089 6.137482 2.204284 3.942497 6.954052 3.466608 2.735167 4.903103 2.987690 6.103965 0.000000 2.943102 9.423100 9.763243 9.714495 2.749369 4.443606 3.514997 6.577136 2.177545 4.819968 7.530291 5.249273 5.994701 3.460303 1.094252 6.648967 7.250634 3.941696 2.196457 9.003037 3.452664 5.381820 3.730717 4.700464 6.083963 4.349274 0.000000 5.491577 2.412818 3.762862 3.814613 7.008661 5.128185 4.619325 6.507916 5.645682 3.444858 2.177138 2.171501 3.923317 5.242126 6.650017 1.093540 3.445661 5.966722 7.222815 2.751885 6.919206 6.129224 5.474798 2.506376 5.019336 4.747234 7.198021 0.000000 5.998535 4.098969 2.904427 2.830690 6.844884 5.772954 4.645735 10.109054 7.274330 3.446999 2.182730 3.925748 2.170393 7.600616 8.160148 3.448178 1.094511 8.795144 9.273149 2.713815 9.556146 9.444117 4.692236 5.019474 2.499116 7.158413 8.159960 4.348876 0.000000 5.008292 10.499854 11.283947 11.129148 5.152172 6.207323 5.569046 5.732809 3.406586 6.636334 9.018920 6.599643 7.970752 3.941957 2.174960 7.882121 9.057519 3.449327 1.093959 10.384833 2.173649 4.652378 6.025420 5.731604 8.269020 5.036373 2.532144 8.125651 10.062251 0.000000 5.757666 10.033108 11.096671 11.147337 6.451011 6.417919 6.492960 3.534179 3.870437 7.182590 9.044404 6.670178 8.606213 3.449530 3.443827 7.715290 9.438862 2.177667 2.178659 10.230232 1.094217 2.695441 7.239045 5.615529 9.162926 4.368174 4.362068 7.638308 10.518967 2.508048 0.000000 0.3996012 0.1211440 0.1018781 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= 235 235 235 235 235 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11935 NPrTT= 61913 LenC2= 9714 LenP2D= 30601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.64D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1494.19031000628 -1494.06306515295 0.127244853332 -1494.58492379675 -0.521858643795 -1494.60966269871 -0.024738901960 -1494.78217642774 -0.172513729034 -1494.79512133548 -0.012944907743 -1494.79785702172 -0.002735686240 -1494.79869052603 -0.000833504302 -1494.79875751453 -0.000066988508 -1494.79876106467 -0.000003550135 -1494.79866587085 0.000095193823 -1494.79866576068 0.000000110163 -1494.79866627345 -0.000000512762 -1494.79866646034 -0.000000186898 -1494.79866650080 -0.000000040453 -1494.79866650373 -0.000000002937 -1494.79866650408 -0.000000000344 -1494.79866650412 -0.000000000041 -1494.79866650410 0.000000000014 -1494.79866650 19 1.491149039941e+03 -7.306471696151e+03 2.425115801573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255371. IVT= 203112 IEndB= 203112 NGot= 939524096 MDV= 477803214 LenX= 477803214 LenY= 477742257 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99332498e+00 -9.69726935e-02 2.05886272e+00 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 16 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.055915139 0.062365785 0.087325580 0.003146661 0.025833864 -0.067033192 -0.037093036 -0.064706545 0.011837226 -0.004141019 0.048171500 0.057532608 0.132165461 -0.114214314 0.065337305 -0.056125096 -0.008128976 -0.183261906 -0.037749161 -0.011724464 0.027887167 -0.037346295 0.067874677 -0.041898190 0.015290456 0.057346701 0.011663668 0.010105515 0.000144485 0.000915151 -0.003208347 0.002657743 -0.003699467 0.004719825 0.001069376 -0.009447556 0.005594145 -0.001870011 -0.000234674 -0.011209228 -0.003972437 -0.010912736 0.008197496 -0.013762709 0.010408768 -0.007448919 0.005069305 -0.006201398 -0.010286790 -0.000370786 0.005841372 -0.002323335 0.005597574 -0.002294826 0.005895345 0.001203091 0.005767257 0.032879960 -0.008898063 -0.000809195 0.002801198 0.009681604 0.003048500 0.033852689 -0.062269183 0.037906378 0.008301596 0.003924317 -0.007824707 -0.001417694 -0.000965419 0.002766287 0.002500421 -0.001573368 0.004826794 0.002365232 0.000294643 0.001094761 -0.001309928 0.000039772 -0.001957193 -0.002149503 0.000443809 0.000230443 -0.001019639 0.000189380 0.000679597 0.001170951 -0.000170881 0.001023177 -0.000243824 0.000719531 -0.000516998 0.183261906 0.036767526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1494.89021225804 -1494.89025753631 -0.000045278272 -1494.89025498609 0.000002550225 -1494.89025796804 -0.000002981950 -1494.89025801960 -0.000000051558 -1494.89025807100 -0.000000051400 -1494.89025807420 -0.000000003206 -1494.89025807480 -0.000000000601 -1494.89025807497 -0.000000000169 -1494.89025807498 -0.000000000013 -1494.89025807 10 1.488741330222e+03 -7.144787718214e+03 2.346370623962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255371. IVT= 203112 IEndB= 203112 NGot= 939524096 MDV= 477803214 LenX= 477803214 LenY= 477742257 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.322702 -24.314782 -24.307100 -24.306324 -18.800981 -18.798090 -14.066182 -14.046314 -10.160422 -9.998399 -9.997791 -9.989297 -9.977595 -9.977365 -9.973886 -9.971634 -9.967480 -9.964034 -9.952583 -9.950959 -9.950175 -9.946979 -7.914372 -5.934461 -5.932366 -5.931322 -1.194157 -1.120853 -1.112466 -1.002720 -0.913444 -0.878225 -0.868912 -0.846317 -0.815517 -0.763424 -0.748781 -0.732091 -0.721725 -0.671994 -0.642546 -0.637612 -0.600641 -0.596075 -0.578291 -0.543344 -0.530126 -0.523609 -0.520364 -0.503360 -0.492931 -0.481549 -0.479032 -0.461805 -0.442677 -0.441361 -0.436446 -0.422112 -0.418605 -0.404016 -0.400593 -0.396311 -0.392137 -0.386861 -0.379901 -0.377406 -0.364990 -0.361029 -0.350315 -0.348902 -0.347896 -0.346313 -0.328555 -0.325865 -0.307203 -0.295425 -0.291422 -0.280727 -0.278240 -0.273568 -0.271275 -0.267388 -0.234577 -0.147205 -0.123179 -0.109545 -0.079600 -0.077744 -0.057633 -0.046478 -0.030227 -0.014486 -0.001198 0.024025 0.030831 0.035610 0.047360 0.057832 0.060881 0.071545 0.087067 0.096600 0.098653 0.106280 0.121799 0.123667 0.127664 0.141770 0.145566 0.153651 0.170398 0.181959 0.188863 0.210445 0.220603 0.226715 0.230435 0.234836 0.237406 0.249403 0.258101 0.272244 0.273503 0.277285 0.282604 0.286750 0.297189 0.303944 0.309566 0.317329 0.325314 0.329567 0.331142 0.341981 0.349332 0.351346 0.355121 0.357420 0.364204 0.368767 0.375118 0.378264 0.383234 0.392228 0.396534 0.398037 0.401496 0.411983 0.413106 0.430910 0.439252 0.450517 0.454350 0.467275 0.480491 0.495796 0.509113 0.534336 0.548661 0.556882 0.572231 0.577373 0.581225 0.586367 0.601937 0.614341 0.621364 0.627350 0.634767 0.642460 0.663534 0.676479 0.698437 0.706930 0.725045 0.742026 0.749377 0.752128 0.759986 0.764698 0.791823 0.804804 0.809653 0.831704 0.849431 0.866780 0.879695 0.894940 0.896140 0.912741 0.927260 0.945594 0.950110 0.962702 0.969667 0.980491 1.000696 1.023994 1.036886 1.045504 1.058897 1.078126 1.084220 1.103715 1.123642 1.151593 1.161207 1.200492 1.235515 1.298259 1.312714 1.330450 1.376682 1.384295 1.415520 1.447497 1.548393 1.757667 1.853029 2.183815 5.037543 5.061678 5.109473 7.372337 22.198341 22.217396 22.389543 22.470846 22.496003 22.511051 22.536091 22.573392 22.595073 22.611389 22.647583 22.674675 22.719770 22.740205 31.453397 31.474372 41.396761 41.408395 52.890109 52.928733 53.055824 191.616006 121.097929 37.166592 37.167021 37.167033 29.118533 29.118855 22.046772 22.048068 15.965019 15.953134 15.955479 15.956475 15.953255 15.947663 15.954701 15.954862 15.955648 15.953623 15.954568 15.954507 15.954592 15.954269 18.406354 17.467829 17.474894 17.476815 3.298220 3.866958 3.883701 2.585791 2.853151 1.872559 2.089623 1.684656 1.644037 1.790988 1.690118 1.878561 1.625781 2.446834 2.298082 1.641122 1.502184 1.809810 1.968785 1.581777 1.477018 2.526944 2.709655 1.687645 1.440960 1.734903 1.494125 1.960140 1.238060 1.684122 1.411814 2.521982 1.234876 1.440050 1.651664 3.040051 2.901587 1.504591 1.600690 1.592221 3.299493 2.642106 1.580530 3.468979 2.355349 1.512273 1.962165 1.540442 1.501245 2.002213 1.387582 1.767634 1.914853 2.107540 1.855236 1.656537 1.826158 2.732344 1.670101 1.801682 2.176881 1.488989 2.441080 2.196950 2.508775 2.682166 2.104407 3.164165 2.138626 3.890860 1.642900 1.502627 1.708671 1.592260 1.188738 1.597845 2.134461 1.388319 1.480355 1.438289 1.403936 1.778901 1.623744 1.539869 1.585599 1.018798 1.310362 1.540658 1.659926 1.343089 1.593799 1.420875 1.595353 1.531484 1.420758 1.694312 1.566723 1.586174 1.539394 1.529834 1.476289 1.603790 1.836488 1.719134 1.890146 1.724133 1.616358 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74109 1.22729 0.97883 1.00405 1.14999 0.60680 1.79699 1.79707 1.79592 0.20942 0.20914 0.20899 0.69557 0.70055 0.68811 0.44543 0.46377 0.36671 1.13102 0.86124 1.03099 0.90959 1.40294 1.14260 1.36607 0.48921 0.35156 0.47759 1.13104 0.86124 1.03121 0.91427 1.38797 1.27022 1.24705 0.47857 0.42914 0.41278 1.13104 0.86124 1.03079 0.91459 1.28869 1.39621 1.22099 0.42376 0.50007 0.39913 1.13289 0.85887 0.98265 1.01585 1.03066 1.07927 1.14337 0.39359 0.41482 0.46605 1.13289 0.85885 0.98491 1.01565 1.13834 1.24148 0.87061 0.45094 0.49753 0.30397 1.15978 0.83038 0.86128 0.91187 0.92051 1.09960 0.89546 0.18112 0.37795 0.32674 1.16048 0.82957 0.95750 0.77257 0.82584 0.92340 0.94135 0.21494 0.18743 0.18305 1.17446 0.81389 0.75350 0.56676 0.85612 0.79657 0.91791 0.13937 -0.02306 0.01945 1.17442 0.81407 0.76886 0.33665 0.82567 0.92241 0.81559 -0.09249 -0.13158 0.14975 1.17428 0.81409 0.75663 0.40053 0.86568 0.92317 0.84068 -0.11876 -0.13751 0.17375 1.17438 0.81403 0.75588 0.53557 0.92433 0.89855 0.79178 0.11591 0.08987 0.19689 1.17438 0.81406 0.75361 0.54748 0.91272 0.90572 0.79521 0.06327 0.14637 0.24099 1.17438 0.81390 0.75327 0.59829 0.83724 0.88160 0.89408 0.21707 0.02186 0.19318 1.17441 0.81405 0.75955 0.54695 0.80681 0.92221 0.87675 0.10713 0.08379 0.13856 1.17439 0.81403 0.75387 0.57416 0.91102 0.92366 0.77733 0.05206 0.16793 0.21794 1.17439 0.81404 0.75684 0.54340 0.93126 0.90776 0.77136 0.11540 0.09138 0.18235 1.17432 0.81406 0.75709 0.39073 0.86322 0.88943 0.86935 0.01832 -0.14809 -0.03292 1.17442 0.81414 0.75963 0.52025 0.83372 0.88770 0.88336 0.19596 -0.02314 0.13860 1.17489 0.81371 0.81684 0.34805 0.89349 0.68561 0.70359 0.10756 0.10356 0.08571 1.17443 0.81401 0.75914 0.57314 0.80916 0.93530 0.85140 0.16048 0.18582 0.09220 1.17457 0.81367 0.78619 0.32714 0.80102 0.86190 0.87394 0.22483 0.19822 0.17971 0.49041 0.20116 0.51286 0.23475 0.51230 0.24578 0.50190 0.17986 0.50599 0.20402 0.51056 0.21849 0.51119 0.22363 0.51193 0.23262 0.51114 0.21803 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 S F F F O O N N C C C C C C C C C C C C C C H H H H H H H H H 0.914318 -0.162807 -0.163483 -0.166498 -0.518014 -0.495179 -0.564676 0.003855 -0.014945 0.416651 0.307447 -0.297196 -0.353811 -0.384848 -0.230208 -0.366396 -0.288176 0.404500 -0.184619 0.267006 -0.355081 -0.241199 0.308428 0.252385 0.241915 0.318232 0.289991 0.270948 0.265176 0.255453 0.270832 0.00000 1.45455068e+00 3.26139595e-01 2.13203309e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6971 0.8290 5.4191 6.6123 -143.5175 -140.4091 -142.0983 13.8324 9.2922 3.5975 -1.5092 1.5992 -0.0900 13.8324 9.2922 3.5975 141.6474 13.3030 37.3410 -60.8594 100.9739 49.3607 -18.7722 -16.8318 85.5083 45.3368 -8904.3608 -3136.6062 -1160.3558 -767.8147 293.3546 -903.5900 633.3033 251.1105 553.7492 -1863.0397 -1590.3436 -838.7007 240.2637 151.9077 -418.7585 0 -1494.8902581 5.009E-9 2.187E-5 -1.1220689,1.1889928,-0.0669239,10.2840789,6.9085138,2.6746602 C01 [X(C14H9F3N2O2S1)] 1.4545507 0.3261396 2.1320331 @ -0.000117519 -0.000011420 -0.000074851 -0.000007507 0.000012734 -0.000005111 -0.000003102 -0.000002794 0.000005664 -0.000019506 0.000006880 0.000020400 0.000024567 -0.000027870 0.000020638 0.000034426 0.000015265 0.000084673 0.000053932 0.000006783 -0.000018660 0.000000844 -0.000001931 0.000001931 0.000031242 0.000052915 0.000006763 -0.000035756 -0.000006027 -0.000026479 -0.000003735 -0.000005021 -0.000004626 0.000021063 -0.000020184 0.000005348 0.000005469 0.000006478 0.000001203 -0.000013342 -0.000015848 -0.000002330 -0.000000136 -0.000007741 -0.000000930 0.000000491 0.000013045 0.000009020 -0.000007436 -0.000003753 -0.000002291 0.000005633 0.000013381 0.000003328 -0.000000685 0.000002477 -0.000003531 0.000037755 -0.000014206 -0.000012315 0.000000371 -0.000007135 -0.000001827 -0.000003182 -0.000001428 -0.000002302 -0.000001609 -0.000008619 0.000002986 -0.000005358 0.000009874 0.000004778 0.000003160 0.000000883 -0.000001955 0.000001123 -0.000003617 -0.000003078 -0.000002074 -0.000002604 -0.000001861 -0.000000365 -0.000002418 -0.000002231 -0.000000721 0.000001872 -0.000000188 0.000002125 0.000000117 -0.000002547 -0.000000165 -0.000000088 0.000000382 317.2222095999998 AuxInfo=1/0/N:19,21,15,16,17,12,13,14,22,18,11,10,9,20,2,3,4,8,7,5,6,1/E:(4,5)(6,7)(15,16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,18.1,20.1,21.1/rA:31SFFFO1O1NN1C3C3C3C3C3C3C3C3C3C3C3CC3C2HHHHHHHHH/rB:;;;s1;s1;s1;;s1;s7;;s10;s10;s9;s9;s11s12;s11s13;s14;s15;s2s3s4s11;s18s19;s8s18;s7;s12;s13;s14;s15;s16;s17;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000183830 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H9F3N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.2222095999998 0 1 AuxInfo=1/0/N:19,21,15,16,17,12,13,14,22,18,11,10,9,20,2,3,4,8,7,5,6,1/E:(4,5)(6,7)(15,16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,18.1,20.1,21.1/rA:31SFFFO1O1NN1C3C3C3C3C3C3C3C3C3C3C3CC3C2HHHHHHHHH/rB:;;;s1;s1;s1;;s1;s7;;s10;s10;s9;s9;s11s12;s11s13;s14;s15;s2s3s4s11;s18s19;s8s18;s7;s12;s13;s14;s15;s16;s17;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14873.inp" -scrdir="/scratch/" chk=000183830-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 000183830 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 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000152 0.000042 0.097136 0.030897 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.629289e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1814.7854423952 246 576 246 83 83 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 31 31 31 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 0 317.2222095999998 AuxInfo=1/0/N:19,21,15,16,17,12,13,14,22,18,11,10,9,20,2,3,4,8,7,5,6,1/E:(4,5)(6,7)(15,16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,18.1,20.1,21.1/rA:31SFFFO1O1NN1C3C3C3C3C3C3C3C3C3C3C3CC3C2HHHHHHHHH/rB:;;;s1;s1;s1;;s1;s7;;s10;s10;s9;s9;s11s12;s11s13;s14;s15;s2s3s4s11;s18s19;s8s18;s7;s12;s13;s14;s15;s16;s17;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.483381 0.000000 7.380937 2.270131 0.000000 7.832334 2.271346 2.260594 0.000000 1.628178 8.901357 8.604246 8.982924 0.000000 1.626991 6.937660 6.641451 7.538460 2.863298 0.000000 1.979523 6.442002 6.439579 6.402777 2.821351 2.991478 0.000000 6.345971 8.635493 9.766953 10.316551 7.582296 6.105458 7.217601 0.000000 1.887541 7.939986 8.332842 8.620629 2.855897 2.829923 3.006944 4.887197 0.000000 2.906263 5.065981 5.044401 5.036756 4.027825 3.236418 1.418949 7.324710 3.890687 0.000000 5.470557 2.430929 2.432785 2.430359 6.727743 5.134526 4.245160 8.291372 6.276465 2.827940 0.000000 3.502702 4.188724 4.702465 4.717975 4.924438 3.542708 2.450558 6.372606 3.919616 1.422562 2.440748 0.000000 3.935392 4.871616 4.335201 4.313166 4.785371 4.046573 2.480642 8.620629 5.216530 1.425320 2.440990 2.458019 0.000000 2.822428 7.578663 8.162348 8.615699 4.057635 3.043674 3.898322 3.567250 1.399590 4.383701 6.276546 3.975219 5.730961 0.000000 2.833532 8.967974 9.456900 9.505977 3.161936 4.102578 3.606061 5.483312 1.404201 4.725612 7.262238 4.872032 6.032078 2.479481 0.000000 4.788107 2.784352 3.521989 3.554023 6.217762 4.516945 3.738569 6.934749 5.235750 2.452360 1.414932 1.404881 2.829809 5.080925 6.233902 0.000000 5.122961 3.733465 3.027807 2.984866 6.116525 4.940824 3.757942 9.051357 6.270948 2.454570 1.416902 2.831248 1.404766 6.553999 7.177421 2.456818 0.000000 4.146185 8.347026 9.207240 9.537925 5.205037 4.453806 5.070004 2.635503 2.411262 5.564736 7.304971 4.987472 6.958221 1.422650 2.847884 6.000004 7.720923 0.000000 4.147013 9.613192 10.358529 10.338547 4.540042 5.223005 4.844399 4.917866 2.409144 5.830009 8.156218 5.718039 7.200084 2.848018 1.414043 6.991893 8.246842 2.459844 0.000000 6.918741 1.411164 1.422907 1.423496 8.195397 6.430774 5.745686 9.145739 7.674697 4.328636 1.500861 3.822015 3.804124 7.536569 8.689863 2.537003 2.510959 8.486099 9.512898 0.000000 4.663514 9.330715 10.246335 10.351748 5.394373 5.365820 5.454783 3.566891 2.776251 6.185369 8.174225 5.765865 7.602434 2.463450 2.451432 6.888492 8.486111 1.422920 1.410909 9.420390 0.000000 5.297913 8.403768 9.425368 9.883998 6.478134 5.255853 6.196526 1.195336 3.736530 6.452398 7.748509 5.634505 7.799744 2.478745 4.288018 6.393810 8.370967 1.440175 3.774263 8.754373 2.480967 0.000000 2.386401 7.092916 6.845336 6.764601 2.615516 3.475678 1.039570 8.165256 3.687613 2.066214 4.763763 3.344972 2.590243 4.741526 4.092483 4.512365 3.984246 5.921937 5.413631 6.238182 6.195284 7.113935 0.000000 3.352106 4.825934 5.616451 5.627139 4.848150 3.529031 2.667596 5.398150 3.231260 2.179743 3.434732 1.094333 3.447924 3.116363 4.153928 2.172520 3.925028 3.978791 4.825078 4.706472 4.749533 4.623960 3.688215 0.000000 4.102044 5.851487 5.053839 5.028356 4.583967 4.357197 2.723553 9.415511 5.600806 2.187756 3.435213 3.451746 1.096181 6.306928 6.300260 3.925842 2.170310 7.579383 7.567091 4.679771 8.127558 8.530132 2.391845 4.354093 0.000000 2.929220 6.971264 7.445882 8.137894 4.349921 2.549166 4.032866 3.581589 2.175681 4.224550 5.780016 3.703306 5.460693 1.095045 3.462752 4.628089 6.137482 2.204284 3.942497 6.954052 3.466609 2.735167 4.903103 2.987690 6.103965 0.000000 2.943102 9.423100 9.763243 9.714496 2.749369 4.443606 3.514997 6.577137 2.177544 4.819969 7.530291 5.249274 5.994701 3.460304 1.094252 6.648967 7.250634 3.941696 2.196457 9.003037 3.452664 5.381819 3.730717 4.700464 6.083964 4.349274 0.000000 5.491576 2.412819 3.762862 3.814613 7.008661 5.128184 4.619325 6.507917 5.645682 3.444857 2.177137 2.171501 3.923317 5.242125 6.650017 1.093539 3.445661 5.966722 7.222815 2.751885 6.919206 6.129223 5.474798 2.506376 5.019336 4.747234 7.198021 0.000000 5.998535 4.098969 2.904427 2.830689 6.844884 5.772954 4.645736 10.109054 7.274330 3.446998 2.182730 3.925749 2.170393 7.600616 8.160149 3.448178 1.094511 8.795144 9.273149 2.713815 9.556146 9.444116 4.692236 5.019474 2.499116 7.158413 8.159960 4.348875 0.000000 5.008292 10.499855 11.283948 11.129148 5.152172 6.207323 5.569045 5.732808 3.406586 6.636334 9.018919 6.599643 7.970752 3.941957 2.174960 7.882120 9.057519 3.449327 1.093959 10.384833 2.173648 4.652378 6.025420 5.731604 8.269021 5.036373 2.532145 8.125651 10.062252 0.000000 5.757666 10.033109 11.096672 11.147337 6.451011 6.417919 6.492959 3.534180 3.870437 7.182590 9.044404 6.670177 8.606213 3.449530 3.443827 7.715290 9.438862 2.177667 2.178658 10.230232 1.094217 2.695441 7.239045 5.615529 9.162926 4.368174 4.362068 7.638308 10.518967 2.508047 0.000000 C14H9F3N2O2S 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 0 317.2222095999998 AuxInfo=1/0/N:19,21,15,16,17,12,13,14,22,18,11,10,9,20,2,3,4,8,7,5,6,1/E:(4,5)(6,7)(15,16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,18.1,20.1,21.1/rA:31SFFFO1O1NN1C3C3C3C3C3C3C3C3C3C3C3CC3C2HHHHHHHHH/rB:;;;s1;s1;s1;;s1;s7;;s10;s10;s9;s9;s11s12;s11s13;s14;s15;s2s3s4s11;s18s19;s8s18;s7;s12;s13;s14;s15;s16;s17;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3996012 0.1211440 0.1018781 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= 11935 NPrTT= 61913 LenC2= 9714 LenP2D= 30601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.64D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1494.21951504480 -1493.68075727788 0.538757766917 -1494.09010615086 -0.409348872980 -1493.53684636140 0.553259789464 -1494.69015691575 -1.153310554352 -1494.63819120017 0.051965715579 -1494.82411500860 -0.185923808430 -1494.88616038086 -0.062045372259 -1494.88785590732 -0.001695526465 -1494.88990908867 -0.002053181343 -1494.89014312417 -0.000234035508 -1494.89021743961 -0.000074315437 -1494.89022526168 -0.000007822072 -1494.89025262510 -0.000027363412 -1494.89025236488 0.000000260217 -1494.89025267561 -0.000000310733 -1494.89025297462 -0.000000299004 -1494.89025307089 -0.000000096279 -1494.89025308086 -0.000000009964 -1494.89025308195 -0.000000001090 -1494.89025308203 -0.000000000077 -1494.89025308200 0.000000000023 -1494.89025308 22 1.488741545809e+03 -7.144788072405e+03 2.346370831119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255771. IVT= 203512 IEndB= 203512 NGot= 939524096 MDV= 477802814 LenX= 477802814 LenY= 477741857 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= 30381 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469061795. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.41D-14 1.04D-09 XBig12= 8.19D+02 2.06D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.41D-14 1.04D-09 XBig12= 2.32D+02 2.99D+00. 93 vectors produced by pass 2 Test12= 1.41D-14 1.04D-09 XBig12= 1.82D+00 2.13D-01. 93 vectors produced by pass 3 Test12= 1.41D-14 1.04D-09 XBig12= 1.97D-03 1.07D-02. 89 vectors produced by pass 4 Test12= 1.41D-14 1.04D-09 XBig12= 5.56D-07 6.77D-05. 21 vectors produced by pass 5 Test12= 1.41D-14 1.04D-09 XBig12= 5.37D-11 6.04D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.04D-09 XBig12= 1.37D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 485 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.714 -2.379 230.309 13.878 13.375 127.732 517.235 56.207 544.400 33.400 57.666 300.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2492.900S 2017-10-14T22:57:19.000+02:00 -88.32270 -24.31478 -24.30711 -24.30631 -18.80098 -18.79810 -14.06618 -14.04631 -10.16042 -9.99839 -9.99778 -9.98929 -9.97758 -9.97736 -9.97388 -9.97163 -9.96748 -9.96403 -9.95258 -9.95096 -9.95017 -9.94698 -7.91437 -5.93446 -5.93237 -5.93132 -1.19416 -1.12085 -1.11246 -1.00272 -0.91345 -0.87822 -0.86891 -0.84632 -0.81551 -0.76342 -0.74878 -0.73209 -0.72173 -0.67199 -0.64255 -0.63761 -0.60064 -0.59607 -0.57829 -0.54334 -0.53012 -0.52361 -0.52036 -0.50336 -0.49293 -0.48155 -0.47903 -0.46180 -0.44267 -0.44136 -0.43645 -0.42212 -0.41861 -0.40401 -0.40059 -0.39631 -0.39214 -0.38686 -0.37990 -0.37740 -0.36499 -0.36103 -0.35031 -0.34891 -0.34790 -0.34631 -0.32855 -0.32586 -0.30720 -0.29543 -0.29142 -0.28072 -0.27824 -0.27357 -0.27128 -0.26739 -0.23458 -0.14720 -0.12318 -0.10954 -0.07960 -0.07774 -0.05763 -0.04647 -0.03022 -0.01449 -0.00120 0.02402 0.03083 0.03561 0.04736 0.05783 0.06088 0.07155 0.08708 0.09661 0.09865 0.10629 0.12180 0.12368 0.12767 0.14176 0.14557 0.15366 0.17041 0.18194 0.18887 0.21045 0.22062 0.22675 0.23046 0.23485 0.23738 0.24941 0.25811 0.27227 0.27351 0.27729 0.28262 0.28678 0.29723 0.30396 0.30957 0.31734 0.32532 0.32958 0.33113 0.34198 0.34934 0.35136 0.35513 0.35743 0.36423 0.36877 0.37512 0.37830 0.38324 0.39222 0.39655 0.39805 0.40152 0.41199 0.41311 0.43090 0.43924 0.45052 0.45436 0.46727 0.48050 0.49580 0.50912 0.53431 0.54865 0.55688 0.57224 0.57737 0.58122 0.58638 0.60193 0.61437 0.62140 0.62735 0.63476 0.64248 0.66352 0.67649 0.69843 0.70696 0.72504 0.74203 0.74936 0.75212 0.75998 0.76470 0.79183 0.80478 0.80965 0.83170 0.84941 0.86678 0.87968 0.89493 0.89614 0.91274 0.92725 0.94559 0.95010 0.96268 0.96968 0.98047 1.00068 1.02404 1.03691 1.04547 1.05890 1.07813 1.08420 1.10376 1.12363 1.15158 1.16120 1.20049 1.23549 1.29827 1.31271 1.33045 1.37670 1.38428 1.41553 1.44753 1.54840 1.75767 1.85303 2.18379 5.03754 5.06165 5.10949 7.37234 22.19835 22.21740 22.38955 22.47085 22.49601 22.51105 22.53610 22.57339 22.59508 22.61140 22.64759 22.67468 22.71978 22.74021 31.45340 31.47438 41.39676 41.40839 52.89011 52.92873 53.05582 191.61601 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 S F F F O O N N C C C C C C C C C C C C C C H H H H H H H H H 0.914035 -0.162808 -0.163490 -0.166478 -0.517973 -0.495170 -0.564734 0.003838 -0.014756 0.416850 0.307704 -0.297153 -0.353908 -0.384794 -0.230259 -0.366649 -0.288205 0.404562 -0.184635 0.266957 -0.355106 -0.241178 0.308427 0.252323 0.241926 0.318212 0.289979 0.270980 0.265192 0.255461 0.270850 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S F F F O O N N C C C C C C C C C C C C C C 0.914035 -0.162808 -0.163490 -0.166478 -0.517973 -0.495170 -0.256307 0.003838 -0.014756 0.416850 0.307704 -0.044830 -0.111981 -0.066582 0.059720 -0.095668 -0.023013 0.404562 0.070825 0.266957 -0.084256 -0.241178 0.00000 -1.37981384e+00 -1.02011488e+00 -1.95523537e+00 2.85713722e+02 -2.37871517e+00 2.30309399e+02 1.38777879e+01 1.33746717e+01 1.27731587e+02 -9.6422 -4.0204 0.0004 0.0013 0.0015 4.5525 8.3884 11.5363 20.0762 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 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 2.5059 10.9390 20.0631 29.1116 47.4165 81.4388 95.0793 105.2399 139.9810 159.4219 172.2213 174.8584 191.1333 205.8730 241.7969 270.7221 308.8227 336.7371 346.8658 373.0001 382.4857 386.8117 402.9489 418.5667 437.8636 454.3809 477.8931 487.6256 517.6156 554.3820 564.1131 585.6020 604.8586 629.4135 653.9105 682.3836 690.5751 736.3161 786.9541 808.5957 813.7334 818.5630 830.1569 842.4843 859.2475 938.6876 943.8967 950.8408 958.1755 974.8217 979.3816 986.5853 988.9891 1001.9858 1018.5742 1030.7863 1061.3943 1091.3156 1129.3395 1182.9326 1188.6797 1195.7591 1234.9579 1241.9356 1283.0148 1289.2755 1319.6656 1367.2925 1395.8875 1421.9571 1423.1327 1459.2292 1496.1031 1559.7862 1579.0355 1607.9576 1615.5828 2186.8868 3138.1474 3155.2944 3157.7230 3159.1116 3165.9933 3166.8742 3179.5651 3181.4665 3354.8289 7.5583 12.7526 7.0089 5.0080 10.2950 7.0067 11.1534 11.0356 6.8189 6.7618 8.2060 13.2369 9.4499 6.1051 9.2005 8.8586 9.0808 8.6833 8.8670 9.5644 5.3273 6.0743 3.0239 9.0092 3.6832 8.3497 5.1070 6.9128 9.3037 7.5043 4.0776 5.6046 6.5435 6.7308 7.3158 9.5001 2.1491 3.9864 8.5619 5.2215 1.6022 2.5590 1.8077 1.6522 1.5043 1.3695 1.8574 3.6886 1.4428 1.8975 5.6261 7.0278 3.3018 1.3775 3.6873 4.5645 2.2910 1.6496 1.4197 1.0994 1.1818 2.8436 1.2262 3.2129 4.8970 1.3200 1.3079 5.8565 4.4683 3.0645 3.1761 2.4205 2.6096 6.0774 6.6854 6.8016 6.1359 12.6306 1.0894 1.0877 1.0911 1.0913 1.0965 1.0933 1.0972 1.1001 1.0749 0.0000 0.0009 0.0017 0.0025 0.0136 0.0274 0.0594 0.0720 0.0787 0.1013 0.1434 0.2385 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