Gaussian 09 GINC-KIMIK2032 CBGUSER 000240824 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 285.17880959999985 0 1 AuxInfo=1/0/N:15,16,13,14,10,11,17,12,18,19,2,3,4,9,8,7,5,6,1/E:(1,2)(3,4)(5,6)(11,12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,16.1,17.1,18.1/rA:28SFFFO1O1O1NNCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;s1;;s1;;s8;s8s10;s1;s12;s12;s13;s14;s9s15s16;s7s9;s2s3s4s18;s10;s10;s11;s11;s13;s14;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27056.inp" -scrdir="/scratch/" chk=000240824.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 000240824 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 32 19 19 19 16 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 2 2 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 (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 1 1 1 1 2 3 4 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 5 6 8 12 19 19 19 18 10 11 17 18 28 11 20 21 22 23 13 14 15 24 16 25 17 26 17 27 19 1.4501 1.4491 1.7352 1.7247 1.3395 1.333 1.3393 1.2043 1.4906 1.4905 1.4343 1.3975 1.0272 1.5119 1.096 1.0965 1.0962 1.096 1.4004 1.3982 1.3925 1.0979 1.3958 1.0979 1.4128 1.0881 1.404 1.0958 1.5659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 8 1 1 17 17 18 8 8 11 11 20 8 8 10 10 22 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 9 9 15 7 7 9 2 2 2 3 3 4 1 1 1 1 1 1 8 8 9 9 9 10 10 10 10 10 11 11 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 19 19 19 6 8 12 8 12 12 10 11 18 28 28 20 21 20 21 21 22 23 22 23 23 13 14 14 15 24 24 16 25 25 17 26 26 17 27 27 15 16 16 9 19 19 3 4 18 4 18 18 119.7593 106.965 109.5197 106.9784 109.8579 102.2571 120.8321 120.8701 124.9442 115.5788 119.477 115.4388 120.1973 120.4972 120.9248 111.244 120.2527 115.4194 120.9488 120.4759 111.2203 119.7659 120.1507 120.0831 120.4012 120.0061 119.5903 120.5128 120.1881 119.2967 119.1128 119.6753 121.2118 119.1058 119.8038 121.0904 116.6873 122.5296 120.7829 126.4035 119.7082 113.8883 105.2367 104.8574 114.4791 105.2566 111.616 114.5042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 12 12 5 5 6 6 8 8 1 1 1 1 18 18 28 28 17 17 28 28 20 20 21 21 1 1 14 14 1 1 13 13 12 12 24 24 12 12 25 25 13 13 26 26 14 14 27 27 7 7 7 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 8 8 8 8 8 8 12 12 12 12 12 12 10 10 11 11 17 17 17 17 18 18 18 18 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 10 11 10 11 10 11 13 14 13 14 13 14 20 21 22 23 15 16 15 16 7 19 7 19 22 23 22 23 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 9 16 9 16 9 15 9 15 2 3 4 2 3 4 102.2078 29.7875 -27.2664 -99.6867 -142.7203 144.8595 21.0645 -158.732 154.5328 -25.2638 -92.1278 88.0757 137.5428 -0.2785 0.2089 -137.6183 179.3217 -0.8265 -0.6169 179.2349 -0.0119 -179.9625 179.9245 -0.0261 -147.4018 0.0115 0.0613 147.4746 179.9194 -0.6486 -0.2839 179.1481 -179.8672 0.697 0.3369 -179.0989 -0.0338 179.9089 -179.4681 0.4745 -0.0692 179.9898 179.3716 -0.5694 -179.8417 0.3037 0.2165 -179.6381 179.9019 -0.2522 -0.1579 179.688 -119.3977 0.0096 119.4609 60.5565 179.9638 -60.585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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 28 28 28 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= 9316 NPrTT= 48011 LenC2= 7559 LenP2D= 24302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.22D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00062 0.00476 0.01180 0.01489 0.01782 0.01828 0.01983 0.02002 0.02069 0.02113 0.02130 0.02145 0.02162 0.02205 0.02265 0.02893 0.03049 0.03493 0.03852 0.04108 0.10127 0.10547 0.10967 0.11239 0.11374 0.12069 0.12136 0.12296 0.15369 0.15888 0.15997 0.16000 0.16006 0.16112 0.17174 0.17607 0.18492 0.20391 0.22004 0.23098 0.23500 0.24284 0.24678 0.24969 0.24995 0.25270 0.25508 0.26477 0.27306 0.28695 0.30051 0.31257 0.32906 0.33914 0.33917 0.34070 0.34103 0.34127 0.34143 0.34440 0.35034 0.37252 0.40850 0.41734 0.43315 0.44599 0.44817 0.45852 0.45934 0.47754 0.49177 0.51704 0.54182 0.56819 0.58861 0.93814 1.02030 RFO step: Lambda=-1.51272858D-08. 1 2 3 0.00199365 0.00000354 0.00000000 0.00000241 0.00000001 0.00000001 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 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 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 3.08325 3.08810 3.73271 3.54165 2.64539 2.64827 2.70793 2.37400 2.90110 2.90410 2.69067 2.60810 1.93782 2.85452 2.06742 2.07458 2.07259 2.06752 2.65379 2.65049 2.65773 2.06751 2.66471 2.06840 2.68707 2.07223 2.68576 2.06182 2.94624 2.11180 1.88213 1.89403 1.90081 1.89467 1.74512 1.90905 1.90764 2.22562 2.02861 2.02895 1.96855 2.03551 2.10888 2.06699 2.01591 2.04583 1.96717 2.07201 2.10842 2.00907 2.05973 2.06916 2.15407 2.05596 2.10522 2.12179 2.07167 2.10093 2.11037 2.09879 2.08540 2.09899 2.08103 2.10576 2.09640 2.03863 2.13975 2.10478 2.23461 2.08069 1.96789 1.88347 1.86468 1.94278 1.86304 1.94212 1.96319 1.86183 0.76550 -0.45958 -1.55591 -2.44396 2.74289 0.41774 -2.70206 2.74363 -0.37617 -1.55046 1.61293 2.53035 0.13674 -0.13533 -2.52822 -3.13783 -0.00381 0.00643 3.14044 -0.00080 3.13829 3.13813 -0.00597 -2.66574 0.00245 0.00967 2.67786 -3.12631 -0.00641 -0.00766 3.11224 3.12627 0.00675 0.00773 -3.11178 -0.00163 3.13894 -3.12132 0.01925 0.00154 -3.13935 3.12093 -0.01996 -3.13839 0.01062 0.00423 -3.12994 3.13894 -0.01051 -0.00335 3.13039 -1.01760 1.08403 -3.10966 2.12625 -2.05531 0.03419 -0.00003 0.00001 0.00000 -0.00002 0.00005 -0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -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 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00009 -0.00026 -0.00007 -0.00005 0.00001 0.00011 0.00000 0.00005 0.00008 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00019 0.00001 0.00019 -0.00006 0.00005 0.00009 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00017 -0.00004 -0.00005 0.00014 0.00010 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00004 0.00011 -0.00007 0.00002 0.00000 0.00006 -0.00003 0.00004 -0.00009 0.00288 0.00288 0.00286 0.00287 0.00284 0.00285 0.00025 0.00029 0.00023 0.00026 0.00044 0.00047 0.00011 0.00009 0.00015 0.00010 -0.00021 -0.00027 -0.00029 -0.00035 0.00005 0.00004 0.00012 0.00012 0.00014 0.00006 0.00031 0.00022 0.00003 0.00003 -0.00001 -0.00001 -0.00005 0.00003 -0.00002 0.00007 0.00002 0.00004 0.00002 0.00005 0.00003 0.00004 -0.00006 -0.00004 -0.00007 -0.00001 -0.00009 -0.00003 0.00005 -0.00001 0.00003 -0.00003 0.00051 0.00060 0.00053 0.00051 0.00060 0.00053 -0.00004 0.00002 -0.00004 -0.00002 0.00004 -0.00003 0.00004 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00007 0.00002 -0.00018 0.00008 0.00003 0.00001 -0.00003 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00004 -0.00002 -0.00003 -0.00003 0.00000 0.00003 0.00004 0.00076 0.00077 0.00076 0.00078 0.00072 0.00074 -0.00044 -0.00046 -0.00042 -0.00044 -0.00040 -0.00041 -0.00009 -0.00031 -0.00003 -0.00010 -0.00010 0.00000 0.00006 0.00016 -0.00005 -0.00008 -0.00021 -0.00023 0.00004 -0.00004 -0.00012 -0.00019 -0.00003 0.00003 -0.00002 0.00004 0.00006 0.00000 0.00004 -0.00002 -0.00001 0.00004 -0.00007 -0.00002 -0.00004 -0.00010 0.00002 -0.00004 0.00010 0.00000 0.00006 -0.00004 -0.00008 0.00002 -0.00002 0.00008 0.00008 0.00005 0.00010 0.00010 0.00008 0.00013 -0.00013 0.00010 -0.00030 -0.00009 -0.00001 -0.00001 0.00015 -0.00002 0.00007 0.00009 -0.00002 0.00004 0.00000 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00023 -0.00001 0.00020 -0.00004 0.00006 0.00006 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00010 -0.00002 -0.00023 0.00023 0.00013 -0.00004 -0.00003 -0.00005 0.00001 -0.00004 0.00007 -0.00004 0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00005 0.00008 -0.00003 0.00000 -0.00003 0.00004 -0.00003 0.00007 -0.00005 0.00363 0.00366 0.00362 0.00365 0.00357 0.00359 -0.00019 -0.00017 -0.00019 -0.00017 0.00004 0.00006 0.00001 -0.00023 0.00012 0.00000 -0.00031 -0.00027 -0.00023 -0.00019 -0.00001 -0.00004 -0.00008 -0.00011 0.00018 0.00002 0.00019 0.00003 0.00000 0.00005 -0.00002 0.00003 0.00000 0.00003 0.00002 0.00005 0.00001 0.00008 -0.00004 0.00003 -0.00002 -0.00006 -0.00004 -0.00008 0.00004 0.00000 -0.00003 -0.00007 -0.00004 0.00001 0.00001 0.00005 0.00058 0.00065 0.00063 0.00061 0.00068 0.00066 3.08312 3.08821 3.73241 3.54156 2.64537 2.64825 2.70808 2.37398 2.90117 2.90419 2.69065 2.60813 1.93782 2.85450 2.06741 2.07461 2.07256 2.06751 2.65380 2.65050 2.65772 2.06751 2.66470 2.06841 2.68708 2.07223 2.68577 2.06182 2.94626 2.11182 1.88189 1.89402 1.90101 1.89464 1.74518 1.90911 1.90767 2.22561 2.02859 2.02897 1.96854 2.03541 2.10886 2.06676 2.01614 2.04595 1.96713 2.07198 2.10837 2.00908 2.05970 2.06923 2.15403 2.05598 2.10518 2.12182 2.07169 2.10093 2.11035 2.09880 2.08540 2.09898 2.08103 2.10576 2.09639 2.03864 2.13976 2.10476 2.23455 2.08077 1.96786 1.88347 1.86465 1.94281 1.86302 1.94219 1.96313 1.86546 0.76915 -0.45596 -1.55227 -2.44040 2.74648 0.41754 -2.70223 2.74344 -0.37634 -1.55042 1.61299 2.53036 0.13651 -0.13521 -2.52822 -3.13814 -0.00408 0.00619 3.14025 -0.00080 3.13825 3.13805 -0.00608 -2.66556 0.00247 0.00986 2.67789 -3.12632 -0.00636 -0.00768 3.11228 3.12627 0.00678 0.00775 -3.11173 -0.00162 3.13902 -3.12136 0.01928 0.00152 -3.13941 3.12089 -0.02005 -3.13836 0.01061 0.00420 -3.13002 3.13891 -0.01050 -0.00334 3.13044 -1.01702 1.08468 -3.10903 2.12686 -2.05463 0.03485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.008988 0.001994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.948602e-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 1 1 1 1 2 3 4 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 5 6 8 12 19 19 19 18 10 11 17 18 28 11 20 21 22 23 13 14 15 24 16 25 17 26 17 27 19 1.6316 1.6342 1.9753 1.8742 1.3999 1.4014 1.433 1.2563 1.5352 1.5368 1.4238 1.3801 1.0254 1.5105 1.094 1.0978 1.0968 1.0941 1.4043 1.4026 1.4064 1.0941 1.4101 1.0946 1.4219 1.0966 1.4212 1.0911 1.5591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 8 1 1 17 17 18 8 8 11 11 20 8 8 10 10 22 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 9 9 15 7 7 9 2 2 2 3 3 4 1 1 1 1 1 1 8 8 9 9 9 10 10 10 10 10 11 11 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 19 19 19 6 8 12 8 12 12 10 11 18 28 28 20 21 20 21 21 22 23 22 23 23 13 14 14 15 24 24 16 25 25 17 26 26 17 27 27 15 16 16 9 19 19 3 4 18 4 18 18 120.997 107.8379 108.52 108.9085 108.5568 99.988 109.3804 109.2995 127.5188 116.2307 116.2504 112.7898 116.6261 120.83 118.43 115.5034 117.2171 112.7103 118.7176 120.8035 115.1113 118.0139 118.5543 123.4191 117.7979 120.6202 121.5698 118.698 120.3741 120.9155 120.252 119.4848 120.2632 119.2341 120.6513 120.1146 116.805 122.5987 120.5948 128.0335 119.2147 112.7517 107.9148 106.8384 111.313 106.7444 111.2754 112.4822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 12 12 5 5 6 6 8 8 1 1 1 1 18 18 28 28 17 17 28 28 20 20 21 21 1 1 14 14 1 1 13 13 12 12 24 24 12 12 25 25 13 13 26 26 14 14 27 27 7 7 7 9 9 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 8 8 8 8 8 8 12 12 12 12 12 12 10 10 11 11 17 17 17 17 18 18 18 18 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 10 11 10 11 10 11 13 14 13 14 13 14 20 21 22 23 15 16 15 16 7 19 7 19 22 23 22 23 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 9 16 9 16 9 15 9 15 2 3 4 2 3 106.675 43.8597 -26.3319 -89.1473 -140.0288 157.1558 23.9345 -154.8166 157.1983 -21.5527 -88.8347 92.4142 144.9781 7.8344 -7.7538 -144.8563 -179.7843 -0.2185 0.3682 179.9341 -0.0457 179.8107 179.8018 -0.3418 -152.7359 0.1403 0.5539 153.4301 -179.1246 -0.3672 -0.439 178.3185 179.1219 0.387 0.4429 -178.292 -0.0935 179.8478 -178.8385 1.1029 0.0882 -179.8715 178.816 -1.1437 -179.8166 0.6083 0.2425 -179.3326 179.8482 -0.602 -0.1919 179.358 -58.3044 62.1101 -178.1705 121.8252 -117.7603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.17880959999985 AuxInfo=1/0/N:15,16,13,14,10,11,17,12,18,19,2,3,4,9,8,7,5,6,1/E:(1,2)(3,4)(5,6)(11,12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,16.1,17.1,18.1/rA:28SFFFO1O1O1NNCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;s1;;s1;;s8;s8s10;s1;s12;s12;s13;s14;s9s15s16;s7s9;s2s3s4s18;s10;s10;s11;s11;s13;s14;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.779464 0.000000 9.264349 2.123648 0.000000 8.784449 2.123273 2.123776 0.000000 1.450118 9.405245 10.059084 9.302345 0.000000 1.449073 9.447144 9.628603 9.316518 2.507723 0.000000 6.839178 3.349450 2.660850 3.349966 7.794708 7.066541 0.000000 1.735218 9.101958 9.755762 9.493850 2.565592 2.565014 7.359132 0.000000 5.946193 2.967666 3.635307 2.968220 6.559279 6.597021 2.324014 6.536614 0.000000 2.807897 10.341289 10.878500 10.786274 3.585093 2.990909 8.398428 1.490623 7.841126 0.000000 2.808340 10.345837 11.137054 10.804145 3.004190 3.563565 8.801871 1.490527 7.846296 1.511918 0.000000 1.724663 7.071325 7.576471 7.074892 2.597808 2.602335 5.233463 2.693719 4.221758 4.015190 4.027202 0.000000 2.708103 6.483005 7.299760 6.490366 2.946303 3.848071 5.294803 3.504396 3.703796 4.968636 4.598764 1.400431 0.000000 2.711424 6.509428 6.695921 6.506161 3.858287 2.976658 4.170219 3.466008 3.747752 4.537381 4.937248 1.398199 2.424699 0.000000 4.006225 5.145604 6.058377 5.152738 4.325317 4.993443 4.331898 4.692435 2.423521 6.137725 5.844836 2.423668 1.392548 2.806008 0.000000 4.012051 5.176213 5.304444 5.170290 5.000896 4.354404 2.828543 4.666462 2.488763 5.793508 6.120123 2.425927 2.808904 1.395829 2.448984 0.000000 4.513409 4.335940 4.903229 4.336889 5.180747 5.189392 2.941011 5.166598 1.434284 6.482115 6.500208 2.788749 2.418618 2.413698 1.412830 1.403964 0.000000 6.882138 2.446393 2.401464 2.446577 7.660918 7.326940 1.204295 7.427854 1.397523 8.611305 8.809544 5.182848 4.923157 4.383308 3.745733 2.990006 2.511263 0.000000 8.349182 1.339540 1.333025 1.339346 9.029672 8.858184 2.402422 8.869899 2.485481 10.088408 10.205784 6.630887 6.189022 5.925423 4.884254 4.539239 3.865176 1.565927 0.000000 3.674569 10.364577 10.883440 10.984076 4.586386 3.791599 8.432178 2.196981 8.058911 1.096010 2.273555 4.592621 5.551244 4.887776 6.579712 6.027247 6.777797 8.716546 10.172015 0.000000 2.981230 10.984005 11.361709 11.271773 3.735923 2.672411 8.799413 2.251348 8.375603 1.096525 2.278651 4.395290 5.487231 4.830916 6.699577 6.171217 6.983696 9.095312 10.616165 1.809565 0.000000 2.982889 10.991928 11.791392 11.302247 2.698483 3.701363 9.463250 2.251607 8.384650 2.278651 1.096207 4.415209 4.892858 5.473423 6.226287 6.699601 7.013630 9.421447 10.810773 3.193511 2.639186 0.000000 3.675125 10.372224 11.328017 11.014341 3.793661 4.570647 9.118224 2.196700 8.067454 2.273354 1.096049 4.610726 4.967222 5.519449 6.099144 6.563463 6.807633 9.053646 10.373041 2.624028 3.193646 1.809080 0.000000 2.858441 7.235176 8.212801 7.242668 2.559617 4.173997 6.338281 3.586972 4.579685 5.050895 4.367774 2.168976 1.097914 3.419409 2.157436 3.906767 3.415724 5.876510 7.039461 5.742423 5.591292 4.476435 4.669859 0.000000 2.868300 7.274504 7.233319 7.264785 4.201669 2.614544 4.599043 3.524027 4.640683 4.270254 4.987789 2.168909 3.420988 1.097905 3.903860 2.157204 3.407904 5.053536 6.619235 4.544745 4.384122 5.551869 5.672996 4.327283 0.000000 4.858339 4.965798 6.157438 4.976115 4.934132 5.945370 4.859925 5.485131 2.644245 6.962407 6.489995 3.406741 2.150236 3.894075 1.088107 3.439474 2.184799 4.041680 4.881567 7.416966 7.576742 6.806080 6.631706 2.473428 4.991907 0.000000 4.872358 5.023066 4.763529 5.009734 5.967022 4.978166 2.121412 5.450403 2.754447 6.421030 6.930659 3.416215 3.904684 2.160935 3.447256 1.095815 2.181935 2.702740 4.249980 6.533128 6.736194 7.567212 7.381663 5.002524 2.477751 4.354615 0.000000 6.422153 2.772376 3.899315 2.773398 6.845701 7.219408 3.213220 7.003727 1.027161 8.380622 8.214094 4.727905 3.923529 4.507448 2.534668 3.374011 2.093891 2.102583 2.593421 8.641369 8.968701 8.696216 8.359062 4.613472 5.481314 2.307012 3.763508 0.000000 1.1178801 0.1139638 0.1120263 -18.75769 -18.75761 -14.09534 -14.03240 -10.17700 -10.06756 -10.00021 -9.95816 -9.95502 -9.95466 -9.95159 -9.95004 -9.94867 -9.93899 -7.93652 -5.95629 -5.95346 -5.95181 -1.27142 -1.16626 -1.16286 -1.10054 -1.04475 -0.97491 -0.91795 -0.91654 -0.83175 -0.76432 -0.72591 -0.71499 -0.68425 -0.63893 -0.61577 -0.60102 -0.58315 -0.56762 -0.56480 -0.55828 -0.55230 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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 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 -88.33417 -24.33315 -24.33310 -24.32497 -18.80319 -18.75769 -18.75761 -14.09534 -14.03240 -10.17700 -10.06756 -10.00021 -9.95816 -9.95502 -9.95466 -9.95159 -9.95004 -9.94867 -9.93899 -7.93652 -5.95629 -5.95346 -5.95181 -1.27142 -1.16626 -1.16286 -1.10054 -1.04475 -0.97491 -0.91795 -0.91654 -0.83175 -0.76432 -0.72591 -0.71499 -0.68425 -0.63893 -0.61577 -0.60102 -0.58315 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1.399878 1.401402 1.432975 9.188410 9.041210 2.433287 9.045698 2.449466 10.263813 10.513685 6.600486 6.168037 5.959960 4.831465 4.565131 3.835872 1.559085 0.000000 3.795108 10.819917 11.454207 10.759873 4.857293 3.940029 8.828684 2.203378 8.306972 1.094031 2.274319 4.817522 5.741107 5.131679 6.792045 6.293133 7.029888 9.025252 10.453218 0.000000 2.829958 11.091521 11.359924 10.858192 3.845907 2.476987 8.793944 2.252259 8.270892 1.097819 2.250766 4.318788 5.417357 4.695075 6.620354 6.052019 6.889159 9.022954 10.523381 1.853744 0.000000 2.840112 11.633786 11.846320 10.942968 2.675231 3.588848 9.676891 2.259727 8.526425 2.253158 1.096765 4.488960 5.008380 5.502821 6.377211 6.779408 7.146258 9.575024 10.941161 3.188241 2.560208 0.000000 3.793913 11.380857 11.939589 10.837549 3.959184 4.731867 9.722367 2.203856 8.558098 2.274073 1.094082 4.964646 5.335000 5.889786 6.537813 7.004315 7.278549 9.582156 10.875145 2.631504 3.188122 1.848884 0.000000 2.929956 7.931202 7.877298 6.718190 2.669629 4.415920 6.464488 3.699147 4.610109 5.168661 4.593605 2.175844 1.094079 3.454796 2.187729 3.947518 3.454452 5.910337 7.014195 5.883377 5.535857 4.606313 4.981635 0.000000 2.936978 7.361575 7.345364 7.289678 4.405243 2.663885 4.749920 3.776812 4.672401 4.397630 5.165919 2.172049 3.453759 1.094552 3.927726 2.184580 3.443727 5.138104 6.693618 4.789770 4.216309 5.505767 5.977238 4.343077 0.000000 4.988371 5.750975 5.694297 4.270106 5.097050 6.199827 4.923471 5.636495 2.636624 7.126574 6.801233 3.404623 2.167631 3.930219 1.096576 3.462646 2.189986 4.014909 4.785749 7.626783 7.524316 7.003925 7.088357 2.519093 5.024237 0.000000 5.005945 4.927524 4.924733 5.122808 6.201447 5.111264 2.221178 5.700078 2.747695 6.598477 7.213247 3.416582 3.944903 2.178884 3.456599 1.091068 2.183210 2.747785 4.296655 6.826483 6.622639 7.639770 7.833698 5.038526 2.528766 4.362035 0.000000 6.555129 3.523268 3.480863 2.097207 7.027303 7.433656 3.231894 7.168563 1.025449 8.542865 8.531982 4.713372 3.946093 4.532666 2.542425 3.386263 2.090344 2.051408 2.491130 8.875955 8.878826 8.869190 8.855589 4.653145 5.515108 2.303682 3.757572 0.000000 1.0221933 0.1097384 0.1078051 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= 204 204 204 204 204 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 48011 LenC2= 7472 LenP2D= 23899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.08D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 203 203 203 203 203 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1417.06371943583 -1416.78888202180 0.274837414028 -1417.47247168993 -0.683589668126 -1417.48578438168 -0.013312691759 -1417.67747833433 -0.191693952646 -1417.69242248690 -0.014944152568 -1417.69703107673 -0.004608589828 -1417.69751957978 -0.000488503052 -1417.69753649734 -0.000016917556 -1417.69753994549 -0.000003448155 -1417.69741375363 0.000126191861 -1417.69741364414 0.000000109490 -1417.69741400587 -0.000000361727 -1417.69741413634 -0.000000130472 -1417.69741416373 -0.000000027392 -1417.69741416527 -0.000000001543 -1417.69741416548 -0.000000000211 -1417.69741416548 0.000000000002 -1417.69741416547 0.000000000014 -1417.69741417 19 1.414511312484e+03 -6.503395930043e+03 2.089841769289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.84637254e-01 5.37556756e-01 -1.44814021e+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 16 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.049285590 -0.032995579 -0.087621459 0.007666814 0.012755037 -0.073030386 -0.032677488 -0.053447930 0.019638006 -0.004450358 0.062083359 0.041015014 0.074216854 0.169796786 0.002878796 0.028727368 -0.118802583 0.141047448 0.007833389 -0.067819654 0.030144383 0.000449328 -0.021876293 -0.046763335 -0.000452978 -0.003117886 0.001397963 0.005936954 -0.014840778 0.001566838 0.010052427 0.008261948 -0.009306683 -0.057023975 0.004991997 -0.008504693 0.010952732 0.012910952 -0.005936789 0.006657575 -0.011618878 0.004813601 -0.001084123 -0.002682048 0.001856674 -0.004190593 -0.012371775 0.005945055 -0.018562746 0.009015710 -0.006508421 -0.004104679 0.066504015 -0.029201937 0.028656236 -0.017139474 0.010459558 -0.003117420 0.002150076 -0.002111485 0.000456741 0.007155175 0.002878288 -0.001061591 -0.002086104 0.007340667 -0.003825960 -0.001935445 -0.000180005 0.000127564 -0.002015935 0.001230799 0.000497577 0.002100688 -0.000546044 -0.002630628 0.003964338 -0.001983289 0.002338992 0.004164142 -0.001636599 -0.002102422 -0.003103860 0.001118034 0.169796786 0.037140178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1417.79504737727 -1417.79507137884 -0.000024001568 -1417.79506914302 0.000002235818 -1417.79507163334 -0.000002490327 -1417.79507163689 -0.000000003544 -1417.79507166058 -0.000000023688 -1417.79507166532 -0.000000004747 -1417.79507166538 -0.000000000058 -1417.79507166540 -0.000000000015 -1417.79507166542 -0.000000000024 -1417.79507167 10 1.412302063459e+03 -6.399995539535e+03 2.039956631642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 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 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 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74108 1.22730 0.97854 1.00436 1.15156 0.59678 1.79753 1.79603 1.79669 0.20956 0.20827 0.20975 0.70125 0.69758 0.68854 0.53332 0.28936 0.47328 1.13105 0.86121 1.03423 0.91091 1.34088 1.30730 1.25746 0.44620 0.43479 0.40760 1.13105 0.86121 1.03415 0.91130 1.29923 1.40654 1.19947 0.42294 0.49325 0.37390 1.13103 0.86124 1.03025 0.91294 1.40818 1.13656 1.36189 0.50533 0.35235 0.48071 1.13288 0.85890 0.98060 1.01902 1.18163 0.86305 1.21118 0.47367 0.31185 0.49343 1.13287 0.85890 0.98051 1.01773 1.22649 1.00492 1.02414 0.49734 0.39050 0.39231 1.13256 0.85910 0.98132 0.86378 1.31584 1.03182 1.01662 0.42426 0.22227 0.34378 1.16049 0.82956 0.92463 0.95651 0.92776 0.93369 0.83847 0.22011 0.19719 0.28684 1.15913 0.83112 0.82485 0.75236 0.97500 1.02367 1.12514 0.12851 0.20539 0.43062 1.17433 0.81431 0.75568 0.60792 0.79429 0.85806 0.98382 0.10576 0.06634 0.24852 1.17433 0.81432 0.75578 0.60313 0.76467 0.89318 0.97734 0.07356 0.10684 0.23723 1.17443 0.81390 0.75056 0.58508 0.78492 0.93475 0.85779 -0.06319 -0.00708 0.20388 1.17438 0.81405 0.75638 0.54330 0.92877 0.91718 0.76832 0.02899 0.10661 0.17661 1.17439 0.81400 0.75498 0.56947 0.91551 0.92320 0.77365 -0.02451 0.14017 0.20217 1.17434 0.81409 0.74877 0.56511 0.91456 0.90535 0.80633 0.11488 0.14100 0.23909 1.17435 0.81407 0.75314 0.56103 0.93083 0.91041 0.78281 0.05057 0.12765 0.20451 1.17440 0.81410 0.76886 0.29978 0.80355 0.93903 0.82487 -0.11459 -0.18215 0.14045 1.17444 0.81426 0.79254 0.23672 0.86786 0.85455 0.79757 0.09818 0.07246 0.14734 1.17492 0.81372 0.82233 0.34559 0.87595 0.69819 0.70010 0.11075 0.08030 0.07251 0.51101 0.23133 0.50243 0.20795 0.50507 0.21395 0.51120 0.23041 0.50596 0.20591 0.50568 0.20687 0.51259 0.24534 0.50394 0.18175 0.48485 0.15992 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 S F F F O O O N N C C C C C C C C C C H H H H H H H H H 0.899235 -0.131641 -0.133040 -0.180496 -0.526195 -0.525705 -0.191358 -0.275258 -0.455795 -0.409037 -0.400383 -0.035061 -0.214602 -0.243026 -0.423532 -0.309361 0.531703 0.144081 0.305644 0.257661 0.289616 0.280973 0.258396 0.288122 0.287451 0.242070 0.314313 0.355223 0.00000 3.82310235e-01 5.64225351e-01 -1.45847105e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9717 1.4341 -3.7071 4.0919 -131.0327 -114.1615 -122.3893 -15.1745 -14.1425 -0.6884 -8.5049 8.3663 0.1385 -15.1745 -14.1425 -0.6884 60.5304 21.0021 -29.2194 -26.0968 -14.3142 -89.8502 -40.9897 9.1823 -18.9444 4.0131 -9875.2321 -770.8329 -593.4011 25.3847 -441.2789 196.9537 15.8045 -124.7360 36.2928 -1823.3911 -1771.9671 -235.3652 47.9765 -58.8306 97.8396 0 -1417.7950717 5.16E-9 1.49E-5 -6.3231697,6.2201729,0.1029968,-11.2818414,-10.5145703,-0.5118449 C01 [X(C10H9F3N2O3S1)] 0.3823102 0.5642254 -1.458471 @ -0.000008258 0.000030762 -0.000003747 -0.000024371 -0.000023252 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285.17880959999985 AuxInfo=1/0/N:15,16,13,14,10,11,17,12,18,19,2,3,4,9,8,7,5,6,1/E:(1,2)(3,4)(5,6)(11,12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,16.1,17.1,18.1/rA:28SFFFO1O1O1NNCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;s1;;s1;;s8;s8s10;s1;s12;s12;s13;s14;s9s15s16;s7s9;s2s3s4s18;s10;s10;s11;s11;s13;s14;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000240824 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H9F3N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.17880959999985 0 1 AuxInfo=1/0/N:15,16,13,14,10,11,17,12,18,19,2,3,4,9,8,7,5,6,1/E:(1,2)(3,4)(5,6)(11,12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,16.1,17.1,18.1/rA:28SFFFO1O1O1NNCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;s1;;s1;;s8;s8s10;s1;s12;s12;s13;s14;s9s15s16;s7s9;s2s3s4s18;s10;s10;s11;s11;s13;s14;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28206.inp" -scrdir="/scratch/" chk=000240824-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 000240824 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 32 19 19 19 16 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 2 2 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 (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| 0.000127 0.000040 0.143679 0.032167 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.534057e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1529.9417963667 216 504 216 75 75 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 28 28 28 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 0 285.17880959999985 AuxInfo=1/0/N:15,16,13,14,10,11,17,12,18,19,2,3,4,9,8,7,5,6,1/E:(1,2)(3,4)(5,6)(11,12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,16.1,17.1,18.1/rA:28SFFFO1O1O1NNCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;s1;;s1;;s8;s8s10;s1;s12;s12;s13;s14;s9s15s16;s7s9;s2s3s4s18;s10;s10;s11;s11;s13;s14;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.275541 0.000000 9.241646 2.265058 0.000000 8.621863 2.274915 2.274744 0.000000 1.631585 10.112055 9.922669 9.119332 0.000000 1.634153 9.830266 9.669777 9.412229 2.842311 0.000000 7.078485 2.930602 2.958785 3.641021 8.114446 7.308299 0.000000 1.975264 9.611416 10.025298 9.173597 2.922019 2.943495 7.688140 0.000000 6.073954 3.440901 3.411823 2.641676 6.749048 6.786728 2.370547 6.718936 0.000000 2.875940 10.766945 11.206442 10.513967 3.835050 3.091914 8.681998 1.535193 8.003184 0.000000 2.875747 11.095205 11.494767 10.560938 3.188346 3.674726 9.214908 1.536784 8.154884 1.510546 0.000000 1.874158 7.428614 7.400254 6.762214 2.849054 2.851713 5.328532 2.949285 4.200147 4.182807 4.281473 0.000000 2.820809 7.069669 7.028251 6.042964 3.120740 4.099263 5.422170 3.673776 3.723713 5.113066 4.855170 1.404326 0.000000 2.827127 6.707945 6.690535 6.407029 4.091675 3.124024 4.294398 3.720179 3.765932 4.686495 5.173947 1.402579 2.471638 0.000000 4.128953 5.771883 5.727225 4.638445 4.503205 5.226869 4.420209 4.860641 2.423894 6.292707 6.137409 2.406714 1.406410 2.833660 0.000000 4.143127 5.324351 5.309024 5.105098 5.230796 4.512976 2.936134 4.904382 2.495541 5.959406 6.399762 2.419723 2.853896 1.410105 2.469613 0.000000 4.651803 4.739442 4.710377 4.030036 5.391484 5.395905 3.024541 5.372686 1.423842 6.652513 6.805480 2.777737 2.452537 2.442510 1.421938 1.421244 0.000000 7.040258 2.444778 2.445458 2.488537 7.879442 7.527102 1.256264 7.654998 1.380144 8.815690 9.148044 5.190111 4.956420 4.437793 3.745686 3.031820 2.515096 0.000000 8.470655 1.399878 1.401402 1.432975 9.188410 9.041209 2.433287 9.045698 2.449465 10.263813 10.513684 6.600486 6.168036 5.959960 4.831464 4.565130 3.835871 1.559085 0.000000 3.795108 10.819918 11.454207 10.759874 4.857294 3.940030 8.828685 2.203379 8.306972 1.094031 2.274319 4.817522 5.741108 5.131679 6.792045 6.293134 7.029889 9.025252 10.453218 0.000000 2.829958 11.091521 11.359924 10.858192 3.845907 2.476987 8.793944 2.252259 8.270891 1.097819 2.250766 4.318787 5.417357 4.695075 6.620353 6.052019 6.889159 9.022953 10.523380 1.853744 0.000000 2.840112 11.633786 11.846319 10.942968 2.675232 3.588848 9.676891 2.259726 8.526425 2.253158 1.096765 4.488960 5.008380 5.502820 6.377211 6.779408 7.146258 9.575023 10.941160 3.188241 2.560208 0.000000 3.793913 11.380857 11.939589 10.837550 3.959184 4.731867 9.722367 2.203855 8.558098 2.274073 1.094081 4.964645 5.335000 5.889786 6.537813 7.004314 7.278548 9.582155 10.875144 2.631504 3.188121 1.848884 0.000000 2.929956 7.931201 7.877297 6.718190 2.669629 4.415921 6.464488 3.699147 4.610109 5.168661 4.593605 2.175845 1.094079 3.454796 2.187728 3.947518 3.454452 5.910337 7.014194 5.883378 5.535857 4.606313 4.981635 0.000000 2.936978 7.361575 7.345364 7.289678 4.405242 2.663885 4.749920 3.776812 4.672400 4.397629 5.165918 2.172049 3.453759 1.094551 3.927725 2.184580 3.443727 5.138104 6.693617 4.789770 4.216308 5.505767 5.977237 4.343076 0.000000 4.988371 5.750975 5.694297 4.270107 5.097049 6.199827 4.923471 5.636496 2.636624 7.126574 6.801233 3.404624 2.167630 3.930219 1.096576 3.462645 2.189986 4.014909 4.785748 7.626784 7.524315 7.003924 7.088356 2.519093 5.024236 0.000000 5.005945 4.927525 4.924733 5.122808 6.201446 5.111264 2.221179 5.700078 2.747694 6.598476 7.213246 3.416582 3.944902 2.178884 3.456598 1.091068 2.183210 2.747785 4.296655 6.826484 6.622638 7.639769 7.833697 5.038525 2.528765 4.362035 0.000000 6.555129 3.523269 3.480864 2.097207 7.027303 7.433656 3.231895 7.168563 1.025450 8.542865 8.531982 4.713372 3.946093 4.532667 2.542425 3.386263 2.090344 2.051409 2.491130 8.875956 8.878825 8.869189 8.855588 4.653145 5.515107 2.303681 3.757571 0.000000 C10H9F3N2O3S 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 0 285.17880959999985 AuxInfo=1/0/N:15,16,13,14,10,11,17,12,18,19,2,3,4,9,8,7,5,6,1/E:(1,2)(3,4)(5,6)(11,12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,16.1,17.1,18.1/rA:28SFFFO1O1O1NNCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;s1;;s1;;s8;s8s10;s1;s12;s12;s13;s14;s9s15s16;s7s9;s2s3s4s18;s10;s10;s11;s11;s13;s14;s15;s16;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0221934 0.1097384 0.1078051 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= 9316 NPrTT= 48011 LenC2= 7472 LenP2D= 23899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.08D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 203 203 203 203 203 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1417.09450125383 -1416.20327201941 0.891229234411 -1417.13605737552 -0.932785356106 -1417.39602448530 -0.259967109783 -1417.67628515578 -0.280260670478 -1417.74941548133 -0.073130325550 -1417.77485272386 -0.025437242527 -1417.79029268645 -0.015439962594 -1417.79457165321 -0.004278966760 -1417.79498272616 -0.000411072948 -1417.79503485685 -0.000052130686 -1417.79504210210 -0.000007245257 -1417.79501593355 0.000026168556 -1417.79501448389 0.000001449661 -1417.79501628744 -0.000001803559 -1417.79501627511 0.000000012331 -1417.79501637412 -0.000000099002 -1417.79501638219 -0.000000008074 -1417.79501638396 -0.000000001771 -1417.79501638429 -0.000000000333 -1417.79501638424 0.000000000055 -1417.79501638425 -0.000000000011 -1417.79501638 22 1.412302409228e+03 -6.399996295170e+03 2.039957073192e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 939524096 MDV= 664727813 LenX= 664727813 LenY= 664680716 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752410. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.22D-14 1.15D-09 XBig12= 4.72D+02 1.39D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.22D-14 1.15D-09 XBig12= 2.66D+02 3.75D+00. 84 vectors produced by pass 2 Test12= 1.22D-14 1.15D-09 XBig12= 8.41D-01 1.42D-01. 84 vectors produced by pass 3 Test12= 1.22D-14 1.15D-09 XBig12= 8.57D-04 3.56D-03. 77 vectors produced by pass 4 Test12= 1.22D-14 1.15D-09 XBig12= 2.70D-07 6.85D-05. 20 vectors produced by pass 5 Test12= 1.22D-14 1.15D-09 XBig12= 2.42D-11 4.78D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.15D-09 XBig12= 4.04D-15 6.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 436 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.471 -6.526 151.162 -9.416 4.509 106.674 392.438 -33.185 402.327 1.097 24.074 236.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1611.200S 2018-01-22T05:19:16.000+01:00 -88.30066 -24.34190 -24.33625 -24.33598 -18.80178 -18.77986 -18.77880 -14.10210 -14.06020 -10.18565 -10.07133 -10.00590 -9.97868 -9.95885 -9.95829 -9.95581 -9.95408 -9.95303 -9.94821 -7.89274 -5.91274 -5.91091 -5.90948 -1.22439 -1.14774 -1.14712 -1.01624 -0.98258 -0.92504 -0.89584 -0.89054 -0.82864 -0.75452 -0.72844 -0.70831 -0.66810 -0.62695 -0.61295 -0.58499 -0.58104 -0.56708 -0.56174 -0.54971 -0.54785 -0.52460 -0.50218 -0.46574 -0.45740 -0.44826 -0.43827 -0.43779 -0.42963 -0.42288 -0.42028 -0.41614 -0.40585 -0.39995 -0.39396 -0.39242 -0.38118 -0.37661 -0.37614 -0.36131 -0.35942 -0.35552 -0.32959 -0.32285 -0.27970 -0.27413 -0.26883 -0.26213 -0.25451 -0.25158 -0.24978 -0.23667 -0.12163 -0.11129 -0.08347 -0.07555 -0.03313 -0.01463 -0.01152 -0.00780 0.01188 0.03518 0.04318 0.04901 0.05773 0.06757 0.06897 0.08885 0.10086 0.10735 0.12298 0.12558 0.13978 0.14883 0.15873 0.17194 0.18908 0.19948 0.21110 0.22398 0.22951 0.23234 0.24479 0.24998 0.25371 0.26253 0.26704 0.27137 0.27657 0.28622 0.29293 0.30166 0.30426 0.31208 0.32912 0.33350 0.34150 0.34379 0.35293 0.36312 0.36723 0.37252 0.38464 0.39063 0.40575 0.41106 0.41465 0.44168 0.45477 0.46451 0.46664 0.48983 0.52665 0.53837 0.55963 0.56892 0.57254 0.58315 0.58954 0.59086 0.61704 0.62977 0.66341 0.68190 0.69341 0.70457 0.72210 0.72964 0.73573 0.74600 0.76557 0.78139 0.79270 0.79654 0.81408 0.83009 0.84047 0.84479 0.85783 0.88971 0.90392 0.90893 0.92911 0.94026 0.94589 0.96063 0.97752 0.98485 0.99937 1.01532 1.04792 1.06036 1.08977 1.11227 1.13646 1.14565 1.17503 1.18283 1.22045 1.26646 1.27840 1.34674 1.35568 1.39665 1.43177 1.54798 1.65349 1.74636 1.80988 2.12040 5.06016 5.12070 5.15012 7.36739 22.20385 22.27064 22.41558 22.41796 22.50091 22.52970 22.56743 22.58426 22.67407 22.73454 31.41760 31.44031 41.40877 41.42886 41.49286 52.86593 52.88540 53.01237 191.60999 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 S F F F O O O N N C C C C C C C C C C H H H H H H H H H 0.899488 -0.131644 -0.133053 -0.180517 -0.526276 -0.525765 -0.191313 -0.275397 -0.455643 -0.408826 -0.400406 -0.035017 -0.214545 -0.243125 -0.423533 -0.309196 0.531486 0.143861 0.305749 0.257633 0.289536 0.280973 0.258390 0.288113 0.287462 0.242060 0.314306 0.355194 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 S F F F O O O N N C C C C C C C C C C 0.899488 -0.131644 -0.133053 -0.180517 -0.526276 -0.525765 -0.191313 -0.275397 -0.100449 0.138343 0.138958 -0.035017 0.073569 0.044338 -0.181473 0.005111 0.531486 0.143861 0.305749 0.00000 -3.19514913e-01 8.59566904e-01 1.32314707e+00 2.57470645e+02 -6.52558321e+00 1.51162083e+02 -9.41612106e+00 4.50871613e+00 1.06674357e+02 -9.6255 -3.8762 -1.9449 -0.0024 -0.0022 0.0008 17.8990 22.0249 26.1774 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2709 21.8430 26.1174 33.3727 59.2919 75.6316 82.4144 138.2406 150.1664 167.5816 181.5513 216.4178 246.1894 253.5739 291.6569 295.8882 321.9688 340.4027 351.0709 379.4839 405.3488 412.5882 433.0787 446.6063 479.3006 507.0948 536.2865 606.9512 621.0392 659.9395 697.9667 716.4443 733.1182 743.5137 747.1063 798.5619 811.4210 824.0928 840.3921 851.0062 870.1595 930.8444 963.0566 967.0941 991.8001 998.2673 1010.9452 1044.0053 1058.5654 1071.4838 1083.5923 1091.2467 1093.6419 1126.4214 1159.0503 1189.5006 1206.0466 1211.4744 1264.8297 1302.4374 1386.0932 1405.1757 1455.0255 1465.7251 1478.0410 1528.6980 1600.3080 1605.9112 1650.0366 3076.5295 3086.8365 3133.1148 3161.7705 3169.4331 3183.8702 3199.3294 3201.4490 3501.4703 8.6757 4.1099 7.3314 6.0332 5.2998 11.1710 6.4302 9.3722 8.8438 7.9688 4.8197 6.2022 9.2043 11.0222 11.4375 6.3584 6.2882 6.3465 5.6481 8.6341 6.7426 2.9689 9.2226 8.9167 11.5503 12.2987 3.0515 9.7622 7.6296 10.5133 3.6100 1.8821 2.3559 2.0023 8.3419 8.6780 9.7780 1.6983 1.3778 7.2088 1.4490 16.9376 1.0814 1.3744 5.1821 1.3489 11.0925 12.4986 2.6343 1.2618 5.8486 1.3470 1.3026 1.3386 1.3761 1.1293 3.3313 5.0601 2.1172 1.3634 5.8290 3.9214 1.0738 1.1547 2.3763 2.0444 5.9787 4.9244 8.8652 1.0526 1.0592 1.0905 1.0916 1.0957 1.1167 1.0953 1.1159 1.0766 0.0015 0.0012 0.0029 0.0040 0.0110 0.0376 0.0257 0.1055 0.1175 0.1319 0.0936 0.1712 0.3287 0.4176 0.5732 0.3280 0.3841 0.4333 0.4101 0.7326 0.6527 0.2978 1.0191 1.0479 1.5634 1.8633 0.5171 2.1189 1.7338 2.6977 1.0362 0.5692 0.7460 0.6522 2.7433 3.2605 3.7931 0.6795 0.5733 3.0760 0.6464 8.6468 0.5909 0.7574 3.0033 0.7920 6.6794 8.0263 1.7392 0.8535 4.0461 0.9451 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