Gaussian 09 GINC-KIMIK2030 CBGUSER 000103439 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 392.5741351999998 0 1 AuxInfo=1/0/N:19,21,17,16,18,20,22,1,5,6,3,4,7,8,9,10,11,12,13,14,15,2/E:(9,10)(11,12)(13,14)(15,16)(17,18,19)(20,21)/CRV:20.1,21.1/rA:26ClSFFFFFFFFFFFO1O1CCCCCCCHHHH/rB:s1;;;;;;;;;;;;s2;s2;s3s4;s5s6s16;s7s8s16;s17;s9s10s18;s2s19;s11s12s13s20;s19;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13372.inp" -scrdir="/scratch/" chk=000103439.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103439 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 35 32 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 4 5 6 7 8 9 10 11 12 13 16 16 17 18 19 19 19 20 21 21 2 14 15 21 16 16 17 17 18 18 20 20 22 22 22 17 18 19 20 21 23 24 22 25 26 2.0492 1.451 1.451 1.7631 1.3652 1.3613 1.3628 1.355 1.365 1.3629 1.3566 1.3645 1.3524 1.3479 1.3497 1.5222 1.5225 1.5274 1.5206 1.5251 1.0947 1.0964 1.5086 1.0947 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 14 14 15 3 3 3 4 4 17 5 5 5 6 6 16 7 7 7 8 8 16 17 17 17 21 21 23 9 9 9 10 10 18 2 2 2 19 19 25 11 11 11 12 12 13 2 2 2 2 2 2 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 14 15 21 15 21 21 4 17 18 17 18 18 6 16 19 16 19 19 8 16 20 16 20 20 21 23 24 23 24 24 10 18 22 18 22 22 19 25 26 25 26 26 12 13 20 13 20 20 104.8688 104.8712 106.6561 121.6027 108.9064 108.8941 105.4977 107.9695 107.4048 108.1108 108.8761 118.2676 106.1245 107.5042 108.6367 109.3739 110.1108 114.7076 105.4682 107.4191 107.9962 108.5394 107.7092 118.9332 113.6903 109.7748 109.3924 107.3969 109.0342 107.3475 105.8779 109.9262 109.0183 107.4339 107.5953 116.443 113.3604 107.1787 107.0098 110.7545 109.8461 108.5024 107.2899 107.6124 110.2974 107.9737 112.1603 111.3091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1 1 1 14 14 14 15 15 15 3 3 3 4 4 4 18 18 18 3 3 3 4 4 4 17 17 17 5 5 5 6 6 6 16 16 16 7 7 7 8 8 8 16 16 16 17 17 17 23 23 23 24 24 24 9 9 9 10 10 10 18 18 18 2 2 2 2 2 2 2 2 2 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 25 26 19 25 26 19 25 26 5 6 19 5 6 19 5 6 19 7 8 20 7 8 20 7 8 20 21 23 24 21 23 24 21 23 24 9 10 22 9 10 22 9 10 22 2 25 26 2 25 26 2 25 26 11 12 13 11 12 13 11 12 13 172.6796 -64.8031 51.4239 59.9992 -177.4834 -61.2564 -74.6432 47.8742 164.1012 -58.8198 -173.6286 62.108 54.8597 -59.9491 175.7875 179.0775 64.2687 -59.9946 54.6928 -58.8879 177.6095 -59.0803 -172.661 63.8364 177.0809 63.5002 -60.0024 -59.6979 179.9899 62.4438 56.1263 -64.1859 178.268 179.9987 59.6865 -57.8597 -172.7957 -58.0329 62.6342 -59.336 55.4268 176.0938 64.5739 179.3367 -59.9963 177.9048 57.3922 -62.4473 -60.4509 179.0364 59.197 55.5653 -64.9474 175.2132 -65.0345 175.4409 54.3423 -179.4215 61.0539 -60.0446 59.9975 -59.5271 179.3744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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 26 26 26 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= 11026 NPrTT= 57088 LenC2= 8902 LenP2D= 27997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.83D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00394 0.00440 0.00515 0.00701 0.00738 0.01432 0.03921 0.04392 0.04403 0.04489 0.04677 0.04988 0.05118 0.05746 0.06967 0.07071 0.07484 0.07754 0.08004 0.08579 0.08878 0.09213 0.09839 0.10613 0.11498 0.11574 0.11923 0.14330 0.14730 0.15291 0.15427 0.19896 0.20137 0.20448 0.21209 0.21958 0.22130 0.24712 0.24922 0.25009 0.25050 0.25164 0.25477 0.25805 0.26220 0.28514 0.29423 0.29753 0.29929 0.30106 0.30607 0.31402 0.33576 0.34104 0.34226 0.34285 0.34834 0.41222 0.41858 0.51247 0.52148 0.52408 0.52627 0.52954 0.53369 0.54303 0.54811 0.55167 0.55398 0.63927 0.95340 RFO step: Lambda=-7.45973247D-08. 1 2 0.00113827 0.00000066 0.00000055 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 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 D59 D60 D61 D62 D63 4.55950 3.05541 3.05454 3.65280 2.68613 2.66864 2.70418 2.70072 2.66348 2.69305 2.67736 2.66843 2.63974 2.64261 2.64067 2.97057 2.97997 2.88746 2.98181 2.89947 2.08603 2.08705 2.97396 2.07797 2.07892 1.91538 1.91444 1.67853 2.10736 1.89787 1.90154 1.88083 1.85687 1.83981 1.90445 1.87922 2.09253 1.84597 1.83608 1.91439 1.88882 1.92977 2.03745 1.87712 1.86676 1.87801 1.86496 1.84484 2.12068 1.90926 1.90274 1.89614 1.92573 1.93575 1.89366 1.87934 1.89021 1.88970 1.85067 1.86613 2.07913 1.88987 1.79938 1.80242 2.00320 1.99380 1.95121 1.89939 1.88821 1.94442 1.89474 1.93503 1.90083 3.04405 -1.10977 0.92394 1.06666 -3.08716 -1.05346 -1.26179 0.86757 2.90128 -1.03566 -3.00261 1.09108 0.98909 -0.97786 3.11583 -3.11700 1.19924 -0.99025 0.96719 -1.03902 3.12961 -1.03702 -3.04324 1.12540 3.05712 1.05090 -1.06365 -0.93744 -3.04464 1.17794 1.09172 -1.01548 -3.07608 -3.02267 1.15332 -0.90729 -2.98025 -0.96733 1.13496 -0.97842 1.03450 3.13679 1.14575 -3.12452 -1.02223 -3.09400 1.19011 -1.09651 -1.00085 -2.99993 0.99663 1.09798 -0.90110 3.09546 -0.91741 -3.03556 1.16394 -2.93793 1.22710 -0.85658 1.25081 -0.86734 -2.95102 -0.00005 0.00009 0.00011 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00006 0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00017 0.00006 0.00008 -0.00004 -0.00003 0.00009 0.00009 0.00009 0.00004 0.00006 0.00000 0.00004 0.00000 0.00003 0.00001 -0.00003 -0.00013 -0.00006 -0.00009 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00004 0.00005 -0.00005 -0.00003 -0.00006 0.00003 0.00001 0.00008 -0.00003 0.00001 -0.00004 0.00000 0.00005 0.00000 0.00000 0.00001 -0.00005 0.00003 -0.00002 0.00002 -0.00001 0.00004 0.00010 -0.00007 0.00000 -0.00006 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00034 -0.00036 -0.00035 -0.00032 -0.00034 -0.00033 -0.00032 -0.00035 -0.00033 0.00022 0.00027 0.00017 0.00021 0.00027 0.00016 0.00022 0.00027 0.00017 -0.00048 -0.00045 -0.00052 -0.00046 -0.00043 -0.00050 -0.00049 -0.00046 -0.00054 -0.00007 -0.00012 -0.00012 -0.00016 -0.00021 -0.00021 -0.00004 -0.00009 -0.00009 0.00017 0.00014 0.00005 0.00014 0.00011 0.00002 0.00019 0.00016 0.00007 0.00004 0.00007 0.00007 0.00008 0.00011 0.00011 0.00011 0.00014 0.00014 0.00040 0.00043 0.00043 0.00036 0.00039 0.00039 0.00049 0.00052 0.00052 -0.00023 0.00008 0.00011 0.00002 -0.00006 0.00004 0.00003 -0.00002 -0.00008 0.00004 -0.00007 0.00000 -0.00004 -0.00001 -0.00005 -0.00006 0.00004 0.00003 0.00012 -0.00004 0.00001 0.00002 0.00011 0.00001 0.00001 0.00007 0.00001 0.00006 -0.00006 0.00000 -0.00005 0.00009 0.00010 0.00011 -0.00019 -0.00005 -0.00003 0.00005 -0.00002 0.00008 -0.00008 0.00002 -0.00004 0.00006 0.00000 0.00013 -0.00002 -0.00004 -0.00012 0.00002 -0.00001 0.00009 -0.00005 0.00001 -0.00005 0.00007 -0.00003 -0.00017 0.00008 0.00007 0.00000 -0.00002 0.00002 0.00007 -0.00005 -0.00005 0.00006 -0.00001 0.00004 -0.00009 0.00002 0.00008 -0.00002 -0.00100 -0.00106 -0.00096 -0.00109 -0.00115 -0.00106 -0.00097 -0.00103 -0.00094 0.00019 0.00017 0.00026 0.00026 0.00024 0.00032 -0.00002 -0.00004 0.00005 -0.00097 -0.00103 -0.00088 -0.00110 -0.00116 -0.00101 -0.00076 -0.00083 -0.00067 0.00051 0.00057 0.00059 0.00064 0.00070 0.00071 0.00050 0.00056 0.00058 0.00043 0.00054 0.00069 0.00055 0.00066 0.00081 0.00040 0.00051 0.00066 0.00006 0.00008 0.00010 0.00003 0.00005 0.00007 -0.00007 -0.00004 -0.00002 0.00087 0.00089 0.00084 0.00083 0.00086 0.00081 0.00068 0.00070 0.00065 -0.00040 0.00014 0.00019 -0.00003 -0.00009 0.00013 0.00011 0.00007 -0.00005 0.00010 -0.00007 0.00004 -0.00004 0.00002 -0.00004 -0.00009 -0.00009 -0.00003 0.00003 0.00000 0.00000 0.00003 0.00009 0.00000 0.00000 0.00004 0.00001 0.00010 -0.00005 0.00000 -0.00007 0.00009 0.00007 0.00011 -0.00016 -0.00009 0.00001 0.00000 -0.00004 0.00002 -0.00005 0.00003 0.00003 0.00003 0.00001 0.00009 -0.00002 0.00001 -0.00011 0.00002 0.00000 0.00004 -0.00002 -0.00001 -0.00003 0.00006 0.00002 -0.00007 0.00002 0.00007 -0.00007 -0.00002 0.00000 0.00009 -0.00007 -0.00006 0.00007 -0.00002 0.00005 -0.00011 0.00000 0.00006 0.00002 -0.00133 -0.00142 -0.00131 -0.00141 -0.00150 -0.00139 -0.00130 -0.00138 -0.00128 0.00041 0.00044 0.00042 0.00047 0.00051 0.00048 0.00020 0.00024 0.00021 -0.00145 -0.00148 -0.00140 -0.00156 -0.00159 -0.00151 -0.00126 -0.00129 -0.00121 0.00044 0.00045 0.00047 0.00048 0.00049 0.00051 0.00046 0.00047 0.00049 0.00060 0.00069 0.00074 0.00068 0.00077 0.00082 0.00059 0.00067 0.00073 0.00010 0.00015 0.00018 0.00011 0.00016 0.00018 0.00005 0.00009 0.00012 0.00126 0.00132 0.00127 0.00120 0.00125 0.00120 0.00117 0.00122 0.00117 4.55910 3.05556 3.05473 3.65277 2.68604 2.66877 2.70430 2.70080 2.66343 2.69314 2.67729 2.66847 2.63970 2.64263 2.64063 2.97048 2.97988 2.88743 2.98183 2.89947 2.08603 2.08707 2.97404 2.07797 2.07892 1.91542 1.91445 1.67862 2.10731 1.89787 1.90147 1.88092 1.85694 1.83992 1.90428 1.87913 2.09254 1.84598 1.83604 1.91441 1.88876 1.92980 2.03748 1.87715 1.86678 1.87810 1.86494 1.84485 2.12057 1.90928 1.90274 1.89618 1.92572 1.93574 1.89362 1.87940 1.89023 1.88963 1.85069 1.86620 2.07907 1.88985 1.79939 1.80252 2.00313 1.99375 1.95127 1.89937 1.88826 1.94432 1.89474 1.93510 1.90085 3.04272 -1.11119 0.92263 1.06525 -3.08866 -1.05485 -1.26309 0.86619 2.90000 -1.03525 -3.00216 1.09151 0.98956 -0.97735 3.11632 -3.11680 1.19948 -0.99004 0.96575 -1.04050 3.12822 -1.03858 -3.04483 1.12389 3.05586 1.04961 -1.06486 -0.93700 -3.04419 1.17841 1.09220 -1.01499 -3.07558 -3.02221 1.15379 -0.90680 -2.97965 -0.96665 1.13570 -0.97774 1.03526 3.13761 1.14633 -3.12385 -1.02150 -3.09389 1.19026 -1.09634 -1.00075 -2.99977 0.99681 1.09803 -0.90100 3.09558 -0.91615 -3.03424 1.16521 -2.93673 1.22836 -0.85537 1.25198 -0.86612 -2.94985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000018 0.005019 0.001138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.496947e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 4 5 6 7 8 9 10 11 12 13 16 16 17 18 19 19 19 20 21 21 2 14 15 21 16 16 17 17 18 18 20 20 22 22 22 17 18 19 20 21 23 24 22 25 26 2.4128 1.6169 1.6164 1.933 1.4214 1.4122 1.431 1.4292 1.4095 1.4251 1.4168 1.4121 1.3969 1.3984 1.3974 1.572 1.5769 1.528 1.5779 1.5343 1.1039 1.1044 1.5737 1.0996 1.1001 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 1 1 1 14 14 15 3 3 3 4 4 17 5 5 5 6 6 16 7 7 7 8 8 16 17 17 17 21 21 23 9 9 9 10 10 18 2 2 2 19 19 25 11 11 11 12 12 13 2 2 2 2 2 2 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 14 15 21 15 21 21 4 17 18 17 18 18 6 16 19 16 19 19 8 16 20 16 20 20 21 23 24 23 24 24 10 18 22 18 22 22 19 25 26 25 26 26 12 13 20 13 20 20 109.7433 109.6893 96.1725 120.7426 108.74 108.9502 107.7634 106.3906 105.4135 109.1169 107.6715 119.8931 105.7664 105.1997 109.6867 108.2212 110.5677 116.7374 107.5509 106.9577 107.6018 106.8542 105.7014 121.5061 109.3926 109.019 108.6406 110.3364 110.9103 108.4986 107.6783 108.3011 108.2719 106.0358 106.9213 119.1255 108.2813 103.0971 103.2713 114.7747 114.2365 111.796 108.827 108.1865 111.4072 108.5607 110.8693 108.9096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1 1 1 14 14 14 15 15 15 3 3 3 4 4 4 18 18 18 3 3 3 4 4 4 17 17 17 5 5 5 6 6 6 16 16 16 7 7 7 8 8 8 16 16 16 17 17 17 23 23 23 24 24 24 9 9 9 10 10 10 18 18 2 2 2 2 2 2 2 2 2 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 19 25 26 19 25 26 19 25 26 5 6 19 5 6 19 5 6 19 7 8 20 7 8 20 7 8 20 21 23 24 21 23 24 21 23 24 9 10 22 9 10 22 9 10 22 2 25 26 2 25 26 2 25 26 11 12 13 11 12 13 11 12 174.4114 -63.5851 52.9378 61.115 -176.8815 -60.3586 -72.2954 49.7081 166.231 -59.3391 -172.0367 62.5144 56.6706 -56.0271 178.524 -178.5908 68.7116 -56.7373 55.416 -59.5314 179.3136 -59.4171 -174.3646 64.4804 175.1598 60.2124 -60.9426 -53.7116 -174.4451 67.4909 62.551 -58.1825 -176.2465 -173.1863 66.0801 -51.9838 -170.756 -55.4241 65.0282 -56.0594 59.2724 179.7248 65.6464 -179.0218 -58.5694 -177.2729 68.1884 -62.8256 -57.3446 -171.8833 57.1027 62.9096 -51.6291 177.3569 -52.5638 -173.9248 66.6889 -168.3311 70.3079 -49.0784 71.6661 -49.6949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 392.5741351999998 AuxInfo=1/0/N:19,21,17,16,18,20,22,1,5,6,3,4,7,8,9,10,11,12,13,14,15,2/E:(9,10)(11,12)(13,14)(15,16)(17,18,19)(20,21)/CRV:20.1,21.1/rA:26ClSFFFFFFFFFFFO1O1CCCCCCCHHHH/rB:s1;;;;;;;;;;;;s2;s2;s3s4;s5s6s16;s7s8s16;s17;s9s10s18;s2s19;s11s12s13s20;s19;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.049205 0.000000 7.290322 5.487774 0.000000 7.938130 6.442197 2.170261 0.000000 5.773756 4.524537 2.676958 2.640975 0.000000 5.686822 4.558974 3.513637 2.717857 2.172310 0.000000 8.775378 6.959255 2.627782 2.693566 4.650909 4.244935 0.000000 6.949501 5.073402 2.686376 3.517416 4.215409 3.621435 2.170981 0.000000 6.672906 5.357353 4.262664 3.653263 4.315249 2.447552 3.518498 2.715030 0.000000 8.492912 6.932012 4.648036 4.230586 5.749889 4.301615 2.668000 2.637481 2.171436 0.000000 8.335713 7.118174 4.181323 2.287127 4.019831 2.695781 3.503625 4.204130 2.781351 3.508937 0.000000 9.864543 8.387285 4.642997 3.203465 5.581844 4.473543 2.720081 4.190229 3.527349 2.753276 2.174650 0.000000 9.126700 7.968446 5.715435 4.217590 5.874828 4.081959 4.174985 4.690372 2.702797 2.730396 2.180667 2.182036 0.000000 2.798346 1.451026 5.843673 6.778636 5.327148 4.874003 6.803679 4.725787 4.970972 6.348174 7.188309 8.211465 7.653120 0.000000 2.798391 1.451031 5.518680 6.832289 4.785376 5.395808 7.338126 5.548246 6.371650 7.753183 7.904441 9.084435 8.960449 2.533304 0.000000 6.978458 5.317224 1.365240 1.361251 2.328603 2.349771 2.329244 2.344141 3.055876 3.747819 2.920808 3.700387 4.458431 5.560305 5.697159 0.000000 5.607335 4.141784 2.337365 2.336315 1.362842 1.354955 3.743585 3.014303 3.030886 4.482444 3.353496 4.749462 4.895630 4.594430 4.664699 1.522207 0.000000 7.496420 5.754595 2.329217 2.347740 3.743220 3.032218 1.365004 1.362928 2.357687 2.327481 2.963695 2.991034 3.744418 5.606034 6.285897 1.522466 2.613449 0.000000 4.472179 2.750818 2.931139 3.722332 2.349580 2.364708 4.388218 2.889322 3.383157 4.833997 4.639515 5.816705 5.791008 3.158643 3.298424 2.567784 1.527353 3.188463 0.000000 7.741168 6.228971 3.747329 3.033202 4.483346 3.014373 2.336215 2.330348 1.356636 1.364476 2.349488 2.372010 2.361666 5.900674 7.042754 2.621070 3.264789 1.520573 3.889073 0.000000 3.062519 1.763126 4.330039 4.890456 2.903812 2.894793 5.866172 4.309604 4.222716 5.999425 5.536213 7.010700 6.637957 2.621452 2.621258 3.928572 2.555510 4.608865 1.525112 5.044555 0.000000 8.706559 7.354877 4.425777 2.954774 4.864374 3.377716 2.954850 3.715586 2.334540 2.319925 1.352367 1.347853 1.349741 7.167653 8.186117 3.221549 3.908143 2.575052 4.919683 1.508569 5.962899 0.000000 4.700517 2.924647 3.324990 4.067932 3.291395 2.669285 4.127327 2.277237 2.780266 4.104567 4.640769 5.560528 5.389185 2.790589 3.685468 2.820716 2.159266 2.874613 1.094670 3.381808 2.126638 4.628408 0.000000 4.800172 2.909047 2.619722 4.012218 2.629862 3.297873 4.471499 3.014105 4.241703 5.359465 5.347077 6.312936 6.589004 3.429702 2.954938 2.801670 2.155712 3.493223 1.096446 4.513947 2.149158 5.591876 1.765288 0.000000 3.217004 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0.98735 0.98815 0.99767 1.02825 1.03984 1.05474 1.06142 1.06678 1.08377 1.10732 1.11330 1.13340 1.16942 1.17429 1.20942 1.24698 1.26152 1.28283 1.31817 1.33807 1.36793 1.39130 1.51647 1.77174 1.80631 1.87076 1.90281 1.96614 1.99351 2.01107 2.06128 2.08169 2.09266 2.11334 5.00953 5.05492 5.08323 5.82828 5.83804 5.87407 7.23603 8.53441 22.12143 22.25743 22.35853 22.41288 22.44083 22.49044 22.59099 41.43756 41.46354 52.86379 52.88367 52.90719 52.92761 52.95299 52.96264 52.97905 52.98437 52.99152 52.99851 53.00400 191.48561 217.40066 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74075 -88.37311 -24.37099 -24.37039 -24.36288 -24.36265 -24.36245 -24.36152 -24.35831 -24.35778 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238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 O 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 0.74390 1.22393 0.97471 1.01185 1.09885 0.90458 1.79254 1.80026 1.79513 0.22808 0.22727 0.22747 0.79201 0.89413 0.82913 0.77200 0.91364 0.78920 0.74096 1.22749 0.97545 1.00656 1.14952 0.52930 1.79957 1.80046 1.79935 0.20801 0.20721 0.20875 0.74586 0.75745 0.73124 0.46781 0.27693 0.48717 1.13098 0.86123 1.03035 0.90949 1.40170 1.22042 1.30783 0.47075 0.37574 0.39972 1.13098 0.86122 1.02969 0.91594 1.27115 1.35387 1.30808 0.38557 0.45143 0.39968 1.13096 0.86126 1.02757 0.91131 1.39570 1.21603 1.32476 0.46679 0.35780 0.43761 1.13095 0.86127 1.02587 0.91404 1.40331 1.28570 1.25465 0.46497 0.39807 0.38953 1.13099 0.86121 1.03163 0.91133 1.25060 1.36691 1.30987 0.37703 0.42937 0.43003 1.13098 0.86123 1.02935 0.91357 1.28822 1.39749 1.24663 0.40150 0.45212 0.39216 1.13098 0.86123 1.02947 0.91323 1.24878 1.31574 1.36970 0.37422 0.42672 0.43774 1.13099 0.86121 1.03149 0.91094 1.38069 1.28629 1.26004 0.45518 0.41152 0.37595 1.13099 0.86121 1.03256 0.90237 1.38792 1.31061 1.23616 0.46743 0.40992 0.37258 1.13099 0.86121 1.03410 0.89612 1.20750 1.34635 1.37841 0.35004 0.43948 0.45821 1.13100 0.86121 1.03408 0.89821 1.38024 1.19426 1.35596 0.46223 0.33574 0.44924 1.13260 0.85898 0.96490 1.01920 1.20296 1.04127 1.14118 0.43633 0.31903 0.37618 1.13261 0.85897 0.96558 1.01722 1.17209 1.04618 1.16628 0.41563 0.31732 0.39289 1.17446 0.81374 0.79152 0.38333 0.85818 0.80498 0.80791 0.06983 0.08677 0.01061 1.17452 0.81378 0.79218 0.37841 0.93846 0.72044 0.79341 0.04533 -0.00530 0.06505 1.17446 0.81380 0.79614 0.35722 0.76053 0.90781 0.80431 0.05364 0.02056 0.08306 1.17412 0.81422 0.72130 0.63762 0.84060 0.97028 0.91819 0.04692 0.20454 0.12195 1.17444 0.81380 0.79887 0.37203 0.82600 0.83238 0.82283 0.07260 0.07994 0.04826 1.17412 0.81408 0.71913 0.75949 0.84466 0.98233 0.91582 0.04899 0.24399 0.12931 1.17458 0.81395 0.82741 0.19993 0.82997 0.74675 0.82054 0.08865 0.06831 0.08939 0.50739 0.20401 0.50548 0.19947 0.50150 0.18544 0.50236 0.19314 1.4566 0.3157 1.8983 2.4135 -158.7223 -146.3427 -141.9057 -3.6451 -9.8822 -2.4013 -9.7321 2.6476 7.0846 -3.6451 -9.8822 -2.4013 369.3930 42.7816 -14.7414 98.9953 18.7255 39.1631 86.0361 13.7077 -0.6626 4.3756 -8668.5619 -1279.5880 -954.5368 -189.8395 -56.8322 -234.8741 14.3430 113.1588 22.5772 -1620.1115 -1518.6614 -375.4460 13.8265 15.0545 -75.1865 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 0 392.5741351999998 AuxInfo=1/0/N:19,21,17,16,18,20,22,5,6,3,4,7,8,9,10,11,12,13,14,15,2;1/E:(8,9)(10,11)(12,13)(14,15)(16,17,18)(19,20);/CRV:19.1,20.1,21.3;/rA:26Cl0S3FFFFFFFFFFFO1O1CCCCCCCHHHH/rB:;;;;;;;;;;;;s2;s2;s3s4;s5s6s16;s7s8s16;s17;s9s10s18;s2s19;s11s12s13s20;s19;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.412784 0.000000 7.509407 5.626335 0.000000 8.112202 6.618768 2.289010 0.000000 5.781559 4.642900 2.712967 2.732912 0.000000 5.797750 4.671471 3.636643 2.784923 2.280706 0.000000 9.206259 7.188689 2.682381 2.760908 4.771207 4.431708 0.000000 7.395520 5.212971 2.729397 3.629587 4.325477 3.785901 2.286673 0.000000 7.129663 5.521013 4.409573 3.836379 4.612550 2.742289 3.630328 2.726082 0.000000 9.135244 7.224119 4.755093 4.374262 6.021413 4.626004 2.703601 2.713099 2.283927 0.000000 8.525997 7.309696 4.694793 2.793399 4.482587 2.843065 3.899118 4.461676 2.786395 3.630512 0.000000 10.190715 8.584585 4.740193 3.180760 5.687339 4.566984 2.820872 4.345167 3.652995 2.916782 2.273244 0.000000 9.737744 8.332822 6.014322 4.556202 6.403775 4.558974 4.274739 4.799998 2.873135 2.678605 2.263283 2.269859 0.000000 3.327371 1.616855 6.122713 6.981424 5.518505 4.922290 7.107326 4.943718 4.960898 6.580761 7.198094 8.375633 7.794357 0.000000 3.325994 1.616395 5.622188 7.079061 5.038198 5.654036 7.476274 5.557227 6.539244 7.934314 8.271042 9.287514 9.349433 2.810495 0.000000 7.201437 5.457837 1.421436 1.412186 2.387116 2.432797 2.402039 2.412627 3.198466 3.885059 3.331860 3.747869 4.753509 5.759181 5.857768 0.000000 5.716391 4.212226 2.398452 2.432967 1.430991 1.429162 3.875221 3.092459 3.240515 4.715136 3.694746 4.852335 5.314802 4.697578 4.827981 1.571956 0.000000 7.898477 5.945915 2.387197 2.415158 3.875604 3.198576 1.409453 1.425099 2.429214 2.390545 3.255031 3.056530 3.877602 5.828685 6.421197 1.576933 2.725549 0.000000 4.688473 2.819796 3.013691 3.832955 2.419841 2.431371 4.543060 2.970841 3.515868 5.050694 4.874154 5.936504 6.116499 3.304328 3.426937 2.639510 1.527978 3.310385 0.000000 8.218028 6.453935 3.885730 3.173437 4.738987 3.270004 2.412759 2.395367 1.416796 1.412072 2.456167 2.449534 2.419657 6.042094 7.239738 2.752664 3.468456 1.577905 4.058632 0.000000 3.249749 1.932979 4.334515 4.922851 2.819516 2.923844 6.030408 4.460727 4.494049 6.347281 5.711476 7.140351 7.086538 2.891163 2.894556 3.953935 2.499156 4.762631 1.534333 5.299841 0.000000 9.105328 7.599794 4.684672 3.174645 5.188917 3.614465 3.131915 3.872295 2.425311 2.400883 1.396889 1.398411 1.397383 7.283713 8.477170 3.435978 4.166879 2.717308 5.128793 1.573749 6.210271 0.000000 4.974792 2.960079 3.494533 4.190562 3.364425 2.668003 4.369806 2.463017 2.799340 4.338726 4.738586 5.700945 5.592993 2.858116 3.763116 2.933534 2.156986 3.051109 1.103877 3.524464 2.179441 4.773044 0.000000 5.090882 3.022241 2.641889 4.105136 2.723035 3.370321 4.512910 2.946723 4.270437 5.421872 5.615815 6.362838 6.812374 3.668428 3.070448 2.820496 2.152492 3.502717 1.104417 4.572757 2.187122 5.739762 1.792178 0.000000 3.252192 2.430815 4.484422 5.141862 2.622637 3.447571 6.542463 5.181943 5.408649 7.195068 6.267703 7.703588 7.860142 3.750336 2.948697 4.315425 2.875272 5.382813 2.230999 6.079808 1.099615 6.885369 3.126154 2.547774 0.000000 3.127705 2.433722 5.009701 5.146847 3.229194 2.677064 6.410287 4.913045 4.295161 6.383947 5.413467 7.101798 6.764467 3.030865 3.742988 4.344783 2.824797 5.064446 2.224918 5.288414 1.100118 6.036023 2.562154 3.131016 1.821469 0.000000 0.4212094 0.1145897 0.1112263 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= 233 233 233 233 233 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 11026 NPrTT= 57088 LenC2= 8708 LenP2D= 27202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.24D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 232 232 233 233 233 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2373.36560511242 -2373.10622416744 0.259380944979 -2373.91572397492 -0.809499807480 -2373.98785795333 -0.072133978413 -2374.04806277486 -0.060204821531 -2374.05627745655 -0.008214681682 -2374.05888825042 -0.002610793875 -2374.05926115677 -0.000372906348 -2374.05926978931 -0.000008632538 -2374.05948037491 -0.000210585599 -2374.05948050481 -0.000000129900 -2374.05948095564 -0.000000450829 -2374.05948113980 -0.000000184160 -2374.05948131477 -0.000000174970 -2374.05948132131 -0.000000006542 -2374.05948132227 -0.000000000958 -2374.05948132230 -0.000000000031 -2374.05948132237 -0.000000000071 -2374.05948132 18 2.369129162230e+03 -1.099795902016e+04 3.570169440464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274073. IVT= 200138 IEndB= 200138 NGot= 939524096 MDV= 492602964 LenX= 492602964 LenY= 492542987 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.73073982e-01 1.24196800e-01 7.46846291e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 16 9 9 9 9 9 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 1 1 1 1 -0.062380897 -0.031660310 0.074893657 0.043854289 0.017273478 0.062410575 -0.017514990 0.028152472 -0.032451650 0.028331099 0.024602688 0.022357455 -0.012536799 0.045000675 0.023621425 0.014922109 -0.035075621 0.041728172 0.034586849 0.020237759 -0.017529835 -0.034242007 -0.018074752 -0.028580209 -0.036129043 -0.025293379 0.020330627 0.020164254 -0.022093293 -0.033937372 -0.011499621 0.013549033 0.040614598 0.035906349 0.019256747 -0.023946020 0.010077962 -0.040834353 0.012864505 0.052751525 -0.138300316 -0.094282157 -0.070633512 0.139027609 -0.079606432 -0.007182737 -0.006510031 0.006280356 -0.036038423 -0.012868847 -0.036949373 0.002833336 0.003822257 0.009922806 -0.007381832 -0.007169361 -0.017325730 0.006922370 0.004897061 -0.003079662 0.042583260 0.017815308 0.047641994 0.002198521 0.003071072 0.006525005 0.003591547 -0.003118523 -0.004081582 0.001863228 0.005401379 -0.004093125 -0.004373603 0.003040152 0.002857776 -0.000673233 -0.004148902 0.003814194 0.139027609 0.037727368 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2374.18822804912 -2374.18824591464 -0.000017865519 -2374.18824227746 0.000003637184 -2374.18824608363 -0.000003806170 -2374.18824621768 -0.000000134047 -2374.18824619133 0.000000026347 -2374.18824625645 -0.000000065117 -2374.18824625706 -0.000000000612 -2374.18824625716 -0.000000000101 -2374.18824626 9 2.365686880538e+03 -1.074792014327e+04 3.448134719762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274073. IVT= 200138 IEndB= 200138 NGot= 939524096 MDV= 492602964 LenX= 492602964 LenY= 492542987 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.719557 -88.346715 -24.371281 -24.369201 -24.366675 -24.366522 -24.366485 -24.365724 -24.364289 -24.361952 -24.360411 -24.348752 -24.345087 -18.838076 -18.838016 -10.224676 -10.181565 -10.180764 -10.172088 -10.157349 -10.020401 -9.999937 -9.196675 -7.938799 -7.022859 -7.009210 -7.008955 -5.959060 -5.956784 -5.955488 -1.262701 -1.242883 -1.227917 -1.216279 -1.200358 -1.184182 -1.178750 -1.177396 -1.172985 -1.169123 -1.151745 -1.035213 -0.948573 -0.837129 -0.820089 -0.783888 -0.759629 -0.735731 -0.702911 -0.672491 -0.636771 -0.621020 -0.604735 -0.600459 -0.596898 -0.582419 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135.428285 135.430540 135.433032 495.205282 561.571041 2.365686880538D+03 PT3584.700S 2017-07-29T20:55:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S F F F F F F F F F F F O O C C C C C C C H H H H -0.018670 0.880898 -0.108204 -0.107606 -0.129810 -0.128365 -0.098967 -0.113240 -0.107803 -0.104315 -0.111737 -0.102423 -0.102172 -0.492620 -0.484782 0.198673 0.283727 0.228475 -0.449744 0.158849 -0.631904 0.340532 0.288594 0.295053 0.313062 0.304499 0.00000 -24.36652 -24.36649 -24.36572 -24.36429 -24.36195 -24.36041 -24.34875 -24.34509 -18.83808 -18.83802 -10.22468 -10.18157 -10.18076 -10.17209 -10.15735 -10.02040 -9.99994 -9.19667 -7.93880 -7.02286 -7.00921 -7.00896 -5.95906 -5.95678 -5.95549 -1.26270 -1.24288 -1.22792 -1.21628 -1.20036 -1.18418 -1.17875 -1.17740 -1.17299 -1.16912 -1.15174 -1.03521 -0.94857 -0.83713 -0.82009 -0.78389 -0.75963 -0.73573 -0.70291 -0.67249 -0.63677 -0.62102 -0.60473 -0.60046 -0.59690 -0.58242 -0.58047 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1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74389 1.22395 0.97469 1.01275 1.09271 0.93495 1.79444 1.80190 1.78896 0.22939 0.22839 0.23009 0.79918 0.90152 0.72501 0.88695 1.01337 0.78111 0.74110 1.22728 0.97846 1.00549 1.16000 0.61153 1.79738 1.79590 1.79656 0.21010 0.20835 0.21006 0.69214 0.69589 0.68162 0.52232 0.26812 0.47943 1.13105 0.86119 1.03279 0.91987 1.39235 1.22021 1.28894 0.47699 0.39455 0.41193 1.13104 0.86119 1.03271 0.92272 1.26537 1.35228 1.28553 0.40206 0.46398 0.40654 1.13104 0.86122 1.03045 0.92220 1.39039 1.18599 1.32752 0.47785 0.37391 0.45494 1.13103 0.86122 1.02997 0.92199 1.39589 1.28034 1.23013 0.47535 0.42442 0.40095 1.13105 0.86118 1.03435 0.92043 1.23704 1.34300 1.32130 0.39015 0.42856 0.44496 1.13104 0.86120 1.03144 0.92410 1.26913 1.39177 1.24178 0.41579 0.46320 0.40914 1.13104 0.86120 1.03211 0.92233 1.22846 1.29475 1.37980 0.39098 0.43001 0.46157 1.13105 0.86118 1.03420 0.92081 1.35902 1.32451 1.21660 0.45486 0.44291 0.37350 1.13106 0.86118 1.03574 0.91116 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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 Cl S F F F F F F F F F F F O O C C C C C C C H H H H -0.163241 0.918270 -0.129865 -0.123436 -0.155520 -0.151308 -0.112020 -0.138606 -0.132246 -0.118634 -0.122611 -0.121734 -0.118633 -0.456192 -0.451593 0.230332 0.308482 0.265094 -0.434634 0.208020 -0.617670 0.374544 0.292942 0.297682 0.326930 0.325646 0.00000 7.77250090e-01 3.88697583e-01 3.86923202e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9756 0.9880 0.9835 2.4179 -164.0990 -147.7402 -144.0729 -7.2836 -5.3638 -1.2683 -12.1283 4.2305 7.8978 -7.2836 -5.3638 -1.2683 416.1264 47.8063 -23.0948 100.0753 40.0068 14.9057 94.1480 12.5291 -5.5610 -1.8829 -9565.0001 -1388.8342 -1121.3615 -261.1837 152.9942 -212.1472 18.8471 203.5933 26.3151 -1740.3467 -1680.9260 -417.5045 41.9636 59.7302 -58.9073 0 -2374.1882463 9.528E-9 3.496E-5 -9.0170993,3.1452665,5.8718328,-5.4151676,-3.9878542,-0.9429518 C01 [X(C7H4Cl1F11O2S1)] 0.7772501 0.3886976 0.3869232 @ 0.000031596 0.000008760 -0.000038369 -0.000038193 -0.000011678 0.000152674 0.000013900 -0.000009797 -0.000002105 -0.000015893 -0.000033751 0.000009964 0.000005289 -0.000008914 -0.000012509 -0.000002281 0.000016702 -0.000021404 -0.000041959 -0.000015603 0.000039863 -0.000020329 -0.000017551 0.000014552 0.000023739 0.000027731 0.000010252 0.000006571 0.000010608 0.000005483 0.000000707 0.000009925 -0.000031887 -0.000021872 -0.000000859 0.000009063 -0.000017549 0.000015105 -0.000011516 0.000036181 -0.000074854 -0.000048278 -0.000040303 0.000072820 -0.000071053 -0.000027540 0.000053052 -0.000004586 0.000023154 0.000007118 0.000063249 0.000060425 0.000034215 -0.000082142 0.000001232 0.000000785 0.000005922 -0.000034750 -0.000075191 -0.000027258 -0.000006970 -0.000004481 -0.000001128 0.000052914 -0.000013646 0.000063518 0.000001308 -0.000004069 0.000002591 -0.000003079 -0.000003596 -0.000017821 0.000010651 0.000013728 -0.000012309 0.000003051 0.000003440 0.000005234 392.5741351999998 AuxInfo=1/0/N:19,21,17,16,18,20,22,5,6,3,4,7,8,9,10,11,12,13,14,15,2;1/E:(8,9)(10,11)(12,13)(14,15)(16,17,18)(19,20);/CRV:19.1,20.1,21.3;/rA:26Cl0S3FFFFFFFFFFFO1O1CCCCCCCHHHH/rB:;;;;;;;;;;;;s2;s2;s3s4;s5s6s16;s7s8s16;s17;s9s10s18;s2s19;s11s12s13s20;s19;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000103439 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H4ClF11O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.5741351999998 0 1 AuxInfo=1/0/N:19,21,17,16,18,20,22,5,6,3,4,7,8,9,10,11,12,13,14,15,2;1/E:(8,9)(10,11)(12,13)(14,15)(16,17,18)(19,20);/CRV:19.1,20.1,21.3;/rA:26Cl0S3FFFFFFFFFFFO1O1CCCCCCCHHHH/rB:;;;;;;;;;;;;s2;s2;s3s4;s5s6s16;s7s8s16;s17;s9s10s18;s2s19;s11s12s13s20;s19;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19220.inp" -scrdir="/scratch/" chk=000103439-Freq.chk nprocshared=4 mem=3GB #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 000103439 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 35 32 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 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 (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| 0.000195 0.000080 0.155753 0.033796 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.772969e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2559.9103832031 244 568 244 97 97 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 26 26 26 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 0 392.5741351999998 AuxInfo=1/0/N:19,21,17,16,18,20,22,5,6,3,4,7,8,9,10,11,12,13,14,15,2;1/E:(8,9)(10,11)(12,13)(14,15)(16,17,18)(19,20);/CRV:19.1,20.1,21.3;/rA:26Cl0S3FFFFFFFFFFFO1O1CCCCCCCHHHH/rB:;;;;;;;;;;;;s2;s2;s3s4;s5s6s16;s7s8s16;s17;s9s10s18;s2s19;s11s12s13s20;s19;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.412784 0.000000 7.509407 5.626335 0.000000 8.112202 6.618768 2.289010 0.000000 5.781559 4.642899 2.712967 2.732912 0.000000 5.797751 4.671471 3.636643 2.784922 2.280706 0.000000 9.206259 7.188688 2.682381 2.760908 4.771207 4.431707 0.000000 7.395520 5.212972 2.729397 3.629586 4.325477 3.785901 2.286673 0.000000 7.129663 5.521014 4.409573 3.836378 4.612550 2.742288 3.630328 2.726081 0.000000 9.135244 7.224120 4.755094 4.374261 6.021414 4.626004 2.703601 2.713098 2.283927 0.000000 8.525997 7.309696 4.694794 2.793399 4.482588 2.843065 3.899118 4.461676 2.786395 3.630512 0.000000 10.190715 8.584584 4.740193 3.180759 5.687339 4.566984 2.820872 4.345167 3.652994 2.916782 2.273244 0.000000 9.737744 8.332822 6.014322 4.556202 6.403776 4.558975 4.274739 4.799997 2.873134 2.678604 2.263284 2.269858 0.000000 3.327371 1.616856 6.122714 6.981424 5.518505 4.922291 7.107326 4.943718 4.960899 6.580761 7.198094 8.375633 7.794358 0.000000 3.325994 1.616394 5.622188 7.079060 5.038198 5.654035 7.476273 5.557227 6.539244 7.934314 8.271041 9.287513 9.349433 2.810494 0.000000 7.201437 5.457837 1.421437 1.412185 2.387116 2.432796 2.402038 2.412627 3.198466 3.885059 3.331860 3.747868 4.753509 5.759181 5.857767 0.000000 5.716391 4.212226 2.398452 2.432967 1.430991 1.429161 3.875220 3.092459 3.240515 4.715136 3.694746 4.852334 5.314802 4.697578 4.827981 1.571956 0.000000 7.898477 5.945915 2.387197 2.415157 3.875604 3.198576 1.409453 1.425099 2.429214 2.390546 3.255032 3.056530 3.877603 5.828685 6.421196 1.576932 2.725549 0.000000 4.688473 2.819796 3.013691 3.832955 2.419840 2.431371 4.543060 2.970842 3.515869 5.050694 4.874154 5.936504 6.116499 3.304329 3.426937 2.639510 1.527977 3.310385 0.000000 8.218027 6.453935 3.885730 3.173436 4.738988 3.270003 2.412759 2.395366 1.416796 1.412072 2.456167 2.449534 2.419657 6.042093 7.239737 2.752664 3.468456 1.577905 4.058632 0.000000 3.249749 1.932979 4.334516 4.922851 2.819516 2.923845 6.030408 4.460728 4.494050 6.347282 5.711476 7.140351 7.086539 2.891163 2.894555 3.953935 2.499156 4.762631 1.534333 5.299841 0.000000 9.105328 7.599794 4.684672 3.174645 5.188917 3.614464 3.131915 3.872294 2.425310 2.400883 1.396889 1.398410 1.397383 7.283713 8.477169 3.435978 4.166879 2.717309 5.128793 1.573749 6.210271 0.000000 4.974792 2.960079 3.494533 4.190562 3.364425 2.668003 4.369806 2.463018 2.799341 4.338726 4.738587 5.700945 5.592994 2.858116 3.763115 2.933534 2.156986 3.051109 1.103877 3.524464 2.179441 4.773044 0.000000 5.090882 3.022240 2.641890 4.105136 2.723035 3.370320 4.512910 2.946723 4.270438 5.421872 5.615815 6.362838 6.812374 3.668428 3.070447 2.820497 2.152493 3.502717 1.104417 4.572757 2.187121 5.739762 1.792177 0.000000 3.252192 2.430815 4.484422 5.141862 2.622637 3.447571 6.542462 5.181943 5.408649 7.195068 6.267703 7.703588 7.860143 3.750337 2.948696 4.315425 2.875272 5.382813 2.230999 6.079808 1.099614 6.885369 3.126153 2.547774 0.000000 3.127705 2.433722 5.009701 5.146847 3.229194 2.677065 6.410287 4.913045 4.295162 6.383947 5.413467 7.101798 6.764468 3.030866 3.742988 4.344783 2.824797 5.064446 2.224917 5.288414 1.100118 6.036023 2.562154 3.131016 1.821469 0.000000 C7H4ClF11O2S 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 0 392.5741351999998 AuxInfo=1/0/N:19,21,17,16,18,20,22,5,6,3,4,7,8,9,10,11,12,13,14,15,2;1/E:(8,9)(10,11)(12,13)(14,15)(16,17,18)(19,20);/CRV:19.1,20.1,21.3;/rA:26Cl0S3FFFFFFFFFFFO1O1CCCCCCCHHHH/rB:;;;;;;;;;;;;s2;s2;s3s4;s5s6s16;s7s8s16;s17;s9s10s18;s2s19;s11s12s13s20;s19;s19;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4212094 0.1145897 0.1112263 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= 11026 NPrTT= 57088 LenC2= 8708 LenP2D= 27202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.24D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 233 233 233 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2373.42619379478 -2373.12797875219 0.298215042598 -2361.07787081443 12.050107937755 -2372.66664468390 -11.588773869469 -2374.10365262414 -1.437007940234 -2374.00794400995 0.095708614190 -2374.06401872107 -0.056074711125 -2374.16552033686 -0.101501615787 -2374.18581182311 -0.020291486254 -2374.18760543942 -0.001793616312 -2374.18780589210 -0.000200452676 -2374.18781429369 -0.000008401592 -2374.18791461971 -0.000100326022 -2374.18143541883 0.006479200882 -2374.18745979213 -0.006024373298 -2374.18818293104 -0.000723138908 -2374.18820004302 -0.000017111980 -2374.18820448416 -0.000004441144 -2374.18820464583 -0.000000161673 -2374.18820466860 -0.000000022768 -2374.18820467102 -0.000000002419 -2374.18820467134 -0.000000000320 -2374.18820467126 0.000000000083 -2374.18820467 23 2.365686987566e+03 -1.074792022025e+04 3.448134644814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200530 IEndB= 200530 NGot= 402653184 MDV= 402529075 LenX= 402529075 LenY= 402469098 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 81 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 81 NMatS0= 81 NMatT0= 0 NMatD0= 81 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.76D-14 1.23D-09 XBig12= 3.93D+02 1.24D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.76D-14 1.23D-09 XBig12= 4.60D+02 4.70D+00. 78 vectors produced by pass 2 Test12= 1.76D-14 1.23D-09 XBig12= 1.96D+00 4.78D-01. 78 vectors produced by pass 3 Test12= 1.76D-14 1.23D-09 XBig12= 6.60D-03 1.14D-02. 78 vectors produced by pass 4 Test12= 1.76D-14 1.23D-09 XBig12= 3.37D-06 2.10D-04. 20 vectors produced by pass 5 Test12= 1.76D-14 1.23D-09 XBig12= 5.87D-10 2.97D-06. 3 vectors produced by pass 6 Test12= 1.76D-14 1.23D-09 XBig12= 2.34D-13 5.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 413 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.815 -7.037 112.038 -14.070 4.594 117.620 292.319 4.489 289.955 -88.549 33.750 319.479 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2396S 2017-07-29T21:06:04.000+02:00 -100.71956 -88.34670 -24.37128 -24.36922 -24.36668 -24.36654 -24.36650 -24.36573 -24.36429 -24.36195 -24.36041 -24.34875 -24.34509 -18.83807 -18.83802 -10.22468 -10.18156 -10.18076 -10.17208 -10.15735 -10.02039 -9.99993 -9.19668 -7.93879 -7.02286 -7.00921 -7.00896 -5.95905 -5.95678 -5.95548 -1.26270 -1.24289 -1.22792 -1.21628 -1.20036 -1.18419 -1.17875 -1.17740 -1.17299 -1.16912 -1.15175 -1.03521 -0.94857 -0.83712 -0.82008 -0.78389 -0.75963 -0.73573 -0.70291 -0.67249 -0.63677 -0.62102 -0.60474 -0.60046 -0.59690 -0.58242 -0.58048 -0.57243 -0.55607 -0.55278 -0.54860 -0.53957 -0.52578 -0.50293 -0.48103 -0.47238 -0.46646 -0.46045 -0.45571 -0.45247 -0.44961 -0.44609 -0.44217 -0.43376 -0.43121 -0.42941 -0.42735 -0.42351 -0.42105 -0.41691 -0.41477 -0.41200 -0.41067 -0.40730 -0.40634 -0.40149 -0.39989 -0.39219 -0.38919 -0.37829 -0.36444 -0.31658 -0.31273 -0.30384 -0.30278 -0.29199 -0.28567 -0.21478 -0.11247 -0.10988 -0.10742 -0.07480 -0.07353 -0.05564 -0.03406 -0.02012 -0.01410 -0.00690 0.00961 0.03020 0.04192 0.04406 0.05554 0.05824 0.08049 0.08553 0.09592 0.10051 0.11863 0.13148 0.14793 0.17211 0.18959 0.20154 0.21771 0.21982 0.22546 0.23453 0.25595 0.26972 0.27547 0.28406 0.29743 0.31350 0.32900 0.34472 0.35813 0.37859 0.39495 0.40316 0.41427 0.43119 0.43704 0.44724 0.49097 0.50390 0.52500 0.56631 0.58072 0.58928 0.61466 0.63058 0.64297 0.66869 0.67134 0.68685 0.69140 0.69563 0.71114 0.71406 0.72413 0.72691 0.74382 0.75615 0.76754 0.78530 0.78747 0.79621 0.80984 0.81258 0.81607 0.84831 0.86209 0.88938 0.89185 0.90312 0.91776 0.93902 0.95152 0.95967 0.97092 0.97806 0.99204 1.00351 1.01432 1.01715 1.03845 1.05401 1.07313 1.08377 1.08685 1.09560 1.11176 1.12886 1.17309 1.18629 1.21592 1.21939 1.24731 1.27088 1.29708 1.31220 1.40020 1.73876 1.77889 1.82519 1.86094 1.93522 1.95220 1.96468 2.01624 2.05324 2.05695 2.09479 4.99798 5.00027 5.06524 5.84990 5.85720 5.89290 7.18829 8.52278 22.11350 22.24444 22.33369 22.38995 22.41456 22.47102 22.56240 41.32724 41.35622 52.84197 52.86465 52.87729 52.90055 52.93248 52.94148 52.94914 52.96104 52.96482 52.97246 52.98997 191.40639 217.37553 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 Cl S F F F F F F F F F F F O O C C C C C C C H H H H -0.163248 0.918304 -0.129856 -0.123427 -0.155504 -0.151316 -0.111984 -0.138570 -0.132269 -0.118621 -0.122601 -0.121678 -0.118641 -0.456194 -0.451618 0.230643 0.308470 0.264664 -0.434721 0.208418 -0.617681 0.374285 0.292946 0.297673 0.326896 0.325628 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 Cl S F F F F F F F F F F F O O C C C C C C C -0.163248 0.918304 -0.129856 -0.123427 -0.155504 -0.151316 -0.111984 -0.138570 -0.132269 -0.118621 -0.122601 -0.121678 -0.118641 -0.456194 -0.451618 0.230643 0.308470 0.264664 0.155899 0.208418 0.034843 0.374285 0.00000 -7.67132443e-01 2.94597039e-01 -4.79201262e-01 1.55815497e+02 -7.03670600e+00 1.12038260e+02 -1.40701433e+01 4.59365538e+00 1.17620301e+02 -9.0069 -4.0726 -0.0014 -0.0007 0.0005 3.0623 12.5147 16.8858 31.0077 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9403 16.8456 30.9358 37.9627 49.2900 57.8975 82.2053 90.0784 101.8889 114.4943 140.1466 150.3032 166.0886 167.3287 193.9987 218.1145 228.9449 236.5561 244.1876 250.7220 263.9698 275.4723 293.0133 294.9399 313.1877 315.6202 327.6340 342.4419 357.8812 393.4336 416.7886 427.3765 442.2560 462.4276 513.5368 522.9737 546.4502 573.2313 585.2358 587.9220 654.0687 734.2050 790.2935 832.1693 837.1645 894.8752 903.6087 958.3516 965.3022 1003.5887 1011.4124 1028.9003 1043.1920 1060.1586 1061.9362 1077.7889 1080.5823 1121.6138 1139.3041 1154.2114 1171.0276 1185.2002 1192.4644 1267.5913 1307.1217 1376.6509 1417.6333 1453.0149 3031.2362 3074.6670 3098.0178 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