Gaussian 09 GINC-KIMIK2031 CBGUSER 000237585 EM64L-G09RevD.01 9-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 277.64329999999984 0 1 AuxInfo=1/0/N:15,16,17,13,14,11,10,18,9,12,1,8,7,6,3,4,5,2/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,16.1,17.1/rA:32ClSOO1O1NN2NC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s2;s3;s7s10;s6s7s8;s9;s9;s10;s13;s14;s1s16s17;s10;s11;s11;s6;s13;s14;s15;s15;s15;s16;s17;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15723.inp" -scrdir="/scratch/" chk=000237585.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 000237585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 2 3 3 6 6 7 7 8 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 17 17 18 4 5 6 9 10 30 12 22 11 12 12 31 32 13 14 11 15 19 20 21 16 23 17 24 25 26 27 18 28 18 29 1.7227 1.4385 1.4509 1.7413 1.7182 1.4322 0.9818 1.4175 1.0282 1.4721 1.3086 1.4329 1.0122 1.0121 1.3987 1.4016 1.5515 1.5229 1.1174 1.1159 1.1119 1.3982 1.1084 1.3957 1.0971 1.0962 1.0946 1.1056 1.3962 1.0919 1.3995 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 4 4 5 5 6 10 2 2 12 11 12 12 31 2 2 13 3 3 3 11 11 15 7 7 7 10 10 20 6 6 7 9 9 16 9 9 17 10 10 10 25 25 26 13 13 18 14 14 18 1 1 16 2 2 2 2 2 2 3 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 5 6 9 6 9 9 30 12 22 22 12 31 32 32 13 14 14 11 15 19 15 19 19 10 20 21 20 21 21 7 8 8 16 23 23 17 24 24 25 26 27 26 27 27 18 28 28 18 29 29 16 17 17 120.3959 108.5746 110.8372 99.7382 109.041 107.0149 110.747 123.5878 119.1756 117.2361 121.5427 117.3032 116.0134 111.2152 119.9075 119.7398 120.342 109.9295 110.5503 101.674 113.6393 109.4322 110.9593 109.3089 110.7147 112.4707 108.0484 108.6909 107.4836 117.6188 114.3688 127.8829 120.248 120.0586 119.6905 120.1805 120.1701 119.6459 110.7648 111.9125 111.7893 108.2069 107.5656 106.3739 118.4679 120.6659 120.8662 118.5134 120.8027 120.6838 118.9858 118.7673 122.2468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 4 4 5 5 9 9 4 4 5 5 6 6 30 30 30 2 2 22 22 12 12 12 11 11 31 31 32 32 2 2 14 14 2 2 13 13 3 3 3 15 15 15 19 19 19 3 3 3 11 11 11 19 19 19 9 9 23 23 9 9 24 24 13 13 28 28 14 14 29 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 12 12 12 12 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 12 22 12 22 12 22 13 14 13 14 13 14 11 15 19 7 8 7 8 10 20 21 6 8 6 7 6 7 16 23 16 23 17 24 17 24 7 20 21 7 20 21 7 20 21 25 26 27 25 26 27 25 26 27 18 28 18 28 18 29 18 29 1 17 1 17 1 16 1 16 50.5388 -129.1924 177.3552 -2.3761 -69.1489 111.1198 -24.5391 154.274 -159.294 19.5191 93.6838 -87.5031 -51.4211 74.8377 -167.2875 20.5998 -163.2088 -159.6641 16.5273 172.8724 -68.2152 52.0499 -175.758 8.6386 27.7182 -156.5582 162.5536 -21.7229 179.2549 -1.3606 0.4491 179.8336 -179.1969 0.1129 -0.3891 178.9208 69.444 -51.1108 -167.4581 -55.0484 -175.6032 68.0495 -179.6923 59.7529 -56.5944 50.0971 170.9405 -69.8479 174.2543 -64.9024 54.3093 -61.9275 58.9158 178.1275 -0.2085 179.8572 -179.5953 0.4705 0.0914 179.961 -179.2221 0.6476 -179.9678 -0.092 -0.0337 179.8421 -179.9737 0.1503 0.1565 -179.7195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 165 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51778 LenC2= 9312 LenP2D= 29426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.44D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00394 0.00476 0.00521 0.00909 0.01122 0.01230 0.01462 0.01656 0.01888 0.02034 0.02098 0.02114 0.02114 0.02123 0.02129 0.02134 0.02154 0.02376 0.03788 0.04289 0.05037 0.05541 0.05729 0.05993 0.06590 0.07035 0.07678 0.10032 0.10887 0.11058 0.13583 0.14048 0.14510 0.15753 0.15968 0.15983 0.15998 0.16001 0.16004 0.16020 0.16094 0.16352 0.16967 0.17996 0.19358 0.20220 0.21807 0.22059 0.23061 0.23406 0.23781 0.24556 0.24991 0.25001 0.25756 0.28003 0.28029 0.30158 0.30550 0.31630 0.31899 0.32169 0.32695 0.32941 0.33214 0.33740 0.34007 0.34101 0.34579 0.34590 0.34812 0.37325 0.41619 0.41815 0.42134 0.42775 0.43113 0.43405 0.45649 0.45713 0.45795 0.46063 0.46885 0.47715 0.51107 0.63529 0.71973 0.98588 1.25909 RFO step: Lambda=-6.24239042D-07. 1 2 3 0.00140804 0.00000817 0.00000000 0.00000992 0.00000957 0.00000957 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.43264 3.06146 3.07522 3.47168 3.55486 2.78420 1.89500 2.66075 1.93732 2.79001 2.46746 2.64648 1.92312 1.92188 2.65064 2.65323 2.94056 2.91027 2.08961 2.09932 2.10387 2.66928 2.06531 2.66934 2.06780 2.08566 2.09228 2.09002 2.66522 2.06517 2.66690 2.06598 2.13423 1.91871 1.89830 1.74891 1.89172 1.84977 1.81215 2.14648 1.93312 2.14238 2.11739 2.12012 2.08633 2.06553 2.06754 2.04758 2.16763 1.87819 1.94018 1.84880 1.95587 1.91435 1.92291 1.85804 1.92057 1.97787 1.89400 1.92115 1.89074 2.08587 1.98025 2.21699 2.05644 2.11649 2.11025 2.05483 2.11006 2.11806 1.91439 1.93806 1.93559 1.88769 1.89878 1.88818 2.07373 2.09674 2.11262 2.07447 2.10474 2.10397 2.07407 2.07001 2.13910 0.62441 -2.15666 2.89303 0.11196 -1.42419 2.07793 -0.38224 2.72872 -2.73879 0.37218 1.67997 -1.49225 -0.56277 1.58502 -2.60944 0.70809 -2.44615 -2.83653 0.29241 2.73112 -1.50297 0.61684 -2.98088 0.17525 0.44079 -2.71459 -2.86376 0.26404 3.12802 -0.00955 0.01932 -3.11824 -3.12213 -0.00324 -0.01309 3.10581 0.82352 -1.24313 2.97369 -1.31461 2.90193 0.83556 2.82707 0.76043 -1.30594 0.88063 2.96611 -1.21707 2.98314 -1.21457 0.88543 -1.16341 0.92207 3.02207 -0.00930 3.11842 3.12829 -0.02718 -0.00293 3.13778 -3.12172 0.01899 3.14030 -0.00601 0.01271 -3.13360 -3.13399 0.01231 0.00848 -3.12840 -0.00005 -0.00035 0.00022 0.00008 0.00002 -0.00009 -0.00006 0.00010 0.00005 0.00011 0.00004 -0.00004 0.00000 0.00001 -0.00005 -0.00002 0.00007 0.00000 0.00002 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00008 -0.00004 0.00015 -0.00006 0.00021 -0.00015 -0.00006 -0.00015 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00023 -0.00009 -0.00005 -0.00004 -0.00008 0.00004 0.00015 -0.00004 -0.00011 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00006 -0.00005 0.00002 0.00001 0.00002 0.00001 0.00007 0.00006 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00001 -0.00004 -0.00001 0.00000 -0.00003 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00012 0.00032 0.00056 0.00022 -0.00017 0.00009 0.00008 0.00015 0.00039 0.00019 -0.00008 -0.00003 0.00000 -0.00010 -0.00003 0.00016 0.00001 0.00011 -0.00006 -0.00009 -0.00007 0.00006 -0.00008 0.00000 0.00005 -0.00012 0.00003 -0.00006 0.00002 -0.00006 0.00001 -0.00006 0.00023 0.00007 -0.00019 0.00013 -0.00024 -0.00015 -0.00039 -0.00103 -0.00041 -0.00051 0.00051 0.00010 0.00001 0.00000 -0.00012 0.00013 0.00010 -0.00035 0.00029 0.00015 -0.00027 0.00008 0.00013 -0.00035 -0.00006 0.00015 0.00000 0.00014 -0.00029 0.00082 -0.00053 -0.00011 0.00017 -0.00006 -0.00006 0.00008 -0.00001 -0.00018 0.00003 0.00002 -0.00003 -0.00009 0.00024 0.00003 -0.00004 0.00001 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00129 0.00330 -0.00135 0.00324 -0.00136 0.00323 0.00012 0.00001 0.00004 -0.00008 0.00031 0.00019 0.00123 0.00126 0.00135 0.00256 0.00259 -0.00268 -0.00265 -0.00121 -0.00114 -0.00126 0.00040 0.00036 -0.00313 -0.00310 0.00104 0.00108 0.00014 -0.00025 0.00027 -0.00012 -0.00012 0.00006 -0.00024 -0.00007 -0.00159 -0.00133 -0.00159 -0.00132 -0.00105 -0.00131 -0.00133 -0.00107 -0.00133 -0.00044 -0.00057 -0.00023 -0.00045 -0.00059 -0.00025 -0.00063 -0.00076 -0.00043 -0.00015 -0.00007 0.00025 0.00032 0.00009 0.00017 -0.00009 0.00000 0.00024 0.00001 0.00017 -0.00006 -0.00021 0.00002 -0.00030 -0.00007 -0.00009 -0.00026 0.00012 0.00064 -0.00009 -0.00003 -0.00009 0.00012 0.00008 -0.00003 0.00002 -0.00016 0.00001 0.00001 0.00002 -0.00001 0.00012 0.00002 -0.00003 -0.00002 0.00001 0.00010 -0.00006 0.00006 -0.00001 -0.00003 0.00006 -0.00007 0.00000 0.00000 0.00004 -0.00001 0.00002 0.00023 0.00001 -0.00016 0.00006 -0.00021 -0.00007 -0.00033 -0.00054 -0.00011 0.00023 0.00014 0.00001 -0.00006 0.00001 0.00004 -0.00005 0.00018 0.00014 -0.00028 0.00009 0.00003 -0.00018 0.00029 -0.00012 0.00004 -0.00009 -0.00018 0.00005 -0.00015 0.00002 0.00012 0.00002 0.00003 -0.00006 0.00004 -0.00004 0.00000 -0.00007 0.00017 -0.00006 0.00003 0.00008 -0.00014 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00005 -0.00106 0.00175 -0.00102 0.00179 -0.00108 0.00173 0.00047 0.00063 0.00039 0.00055 0.00064 0.00079 -0.00063 -0.00030 -0.00061 0.00119 0.00069 -0.00205 -0.00255 -0.00045 -0.00046 -0.00045 -0.00063 -0.00005 -0.00162 -0.00217 -0.00102 -0.00157 -0.00017 0.00013 -0.00034 -0.00004 0.00013 -0.00003 0.00030 0.00013 0.00024 0.00026 0.00036 -0.00012 -0.00010 0.00000 0.00002 0.00005 0.00014 0.00049 0.00058 0.00047 0.00088 0.00098 0.00087 0.00086 0.00096 0.00085 0.00018 0.00021 -0.00012 -0.00009 -0.00010 -0.00007 0.00007 0.00009 -0.00025 0.00000 -0.00028 -0.00003 0.00021 -0.00005 0.00018 -0.00007 -0.00007 -0.00014 0.00044 0.00119 0.00013 -0.00020 0.00000 0.00019 0.00023 0.00036 0.00021 -0.00024 -0.00001 0.00000 -0.00008 -0.00005 0.00028 0.00003 0.00008 -0.00008 -0.00008 0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00006 -0.00003 -0.00005 0.00001 -0.00002 0.00000 -0.00004 0.00047 0.00008 -0.00034 0.00018 -0.00045 -0.00022 -0.00066 -0.00150 -0.00045 -0.00028 0.00063 0.00009 -0.00007 0.00001 -0.00009 0.00008 0.00028 -0.00021 0.00001 0.00024 -0.00024 -0.00010 0.00041 -0.00047 -0.00002 0.00006 -0.00018 0.00019 -0.00043 0.00084 -0.00042 -0.00009 0.00020 -0.00012 -0.00002 0.00004 -0.00002 -0.00024 0.00019 -0.00004 0.00000 -0.00001 0.00010 0.00005 -0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00236 0.00505 -0.00237 0.00504 -0.00244 0.00496 0.00060 0.00064 0.00043 0.00047 0.00094 0.00098 0.00061 0.00096 0.00074 0.00376 0.00329 -0.00474 -0.00521 -0.00166 -0.00160 -0.00171 -0.00023 0.00030 -0.00475 -0.00527 0.00002 -0.00049 -0.00002 -0.00012 -0.00006 -0.00016 0.00001 0.00002 0.00005 0.00007 -0.00136 -0.00106 -0.00123 -0.00144 -0.00115 -0.00131 -0.00131 -0.00102 -0.00118 0.00005 0.00002 0.00024 0.00043 0.00040 0.00062 0.00023 0.00019 0.00042 0.00003 0.00013 0.00012 0.00023 -0.00001 0.00011 -0.00002 0.00009 -0.00001 0.00002 -0.00011 -0.00009 0.00000 -0.00003 -0.00012 -0.00014 3.43257 3.06132 3.07565 3.47287 3.55499 2.78400 1.89500 2.66095 1.93755 2.79037 2.46767 2.64624 1.92311 1.92188 2.65056 2.65319 2.94084 2.91030 2.08968 2.09925 2.10379 2.66931 2.06531 2.66931 2.06780 2.08568 2.09222 2.08999 2.66517 2.06518 2.66688 2.06598 2.13419 1.91918 1.89838 1.74856 1.89190 1.84932 1.81193 2.14583 1.93162 2.14193 2.11711 2.12075 2.08642 2.06546 2.06754 2.04749 2.16771 1.87847 1.93997 1.84881 1.95611 1.91412 1.92281 1.85845 1.92010 1.97786 1.89406 1.92097 1.89093 2.08543 1.98109 2.21658 2.05635 2.11669 2.11014 2.05481 2.11010 2.11805 1.91414 1.93825 1.93555 1.88769 1.89877 1.88828 2.07378 2.09671 2.11261 2.07447 2.10472 2.10399 2.07408 2.07002 2.13908 0.62205 -2.15162 2.89066 0.11700 -1.42663 2.08289 -0.38165 2.72936 -2.73836 0.37265 1.68091 -1.49127 -0.56216 1.58598 -2.60870 0.71185 -2.44287 -2.84127 0.28721 2.72945 -1.50457 0.61513 -2.98110 0.17556 0.43604 -2.71986 -2.86374 0.26355 3.12799 -0.00967 0.01926 -3.11840 -3.12212 -0.00321 -0.01304 3.10587 0.82217 -1.24419 2.97246 -1.31605 2.90078 0.83425 2.82576 0.75940 -1.30713 0.88068 2.96612 -1.21683 2.98357 -1.21418 0.88606 -1.16318 0.92226 3.02249 -0.00927 3.11855 3.12841 -0.02695 -0.00294 3.13788 -3.12174 0.01908 3.14029 -0.00600 0.01260 -3.13369 -3.13399 0.01229 0.00837 -3.12854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000347 0.000057 0.005207 0.001403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.299500e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 2 3 3 6 6 7 7 8 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 17 17 18 4 5 6 9 10 30 12 22 11 12 12 31 32 13 14 11 15 19 20 21 16 23 17 24 25 26 27 18 28 18 29 1.8165 1.6201 1.6273 1.8371 1.8812 1.4733 1.0028 1.408 1.0252 1.4764 1.3057 1.4005 1.0177 1.017 1.4027 1.404 1.5561 1.5401 1.1058 1.1109 1.1133 1.4125 1.0929 1.4126 1.0942 1.1037 1.1072 1.106 1.4104 1.0928 1.4113 1.0933 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 4 4 5 5 6 10 2 2 12 11 12 12 31 2 2 13 3 3 3 11 11 15 7 7 7 10 10 20 6 6 7 9 9 16 9 9 17 10 10 10 25 25 26 13 13 18 14 14 18 1 1 16 2 2 2 2 2 2 3 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 5 6 9 6 9 9 30 12 22 22 12 31 32 32 13 14 14 11 15 19 15 19 19 10 20 21 20 21 21 7 8 8 16 23 23 17 24 24 25 26 27 26 27 27 18 28 28 18 29 29 16 17 17 122.2826 109.9342 108.7646 100.2049 108.3873 105.984 103.8286 122.9845 110.7596 122.7496 121.3176 121.4739 119.538 118.3461 118.4611 117.3174 124.1961 107.6123 111.1639 105.9286 112.0629 109.6843 110.1746 106.4579 110.0404 113.3239 108.518 110.0739 108.3312 119.5113 113.4599 127.0242 117.8252 121.2657 120.9087 117.7332 120.8976 121.3561 109.6863 111.0426 110.9011 108.1568 108.7922 108.1848 118.8161 120.1346 121.0444 118.8585 120.5926 120.5488 118.8356 118.6027 122.5611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 4 4 5 5 9 9 4 4 5 5 6 6 30 30 30 2 2 22 22 12 12 12 11 11 31 31 32 32 2 2 14 14 2 2 13 13 3 3 3 15 15 15 19 19 19 3 3 3 11 11 11 19 19 19 9 9 23 23 9 9 24 24 13 13 28 28 14 14 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 12 12 12 12 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 12 22 12 22 12 22 13 14 13 14 13 14 11 15 19 7 8 7 8 10 20 21 6 8 6 7 6 7 16 23 16 23 17 24 17 24 7 20 21 7 20 21 7 20 21 25 26 27 25 26 27 25 26 27 18 28 18 28 18 29 18 29 1 17 1 17 1 16 1 35.776 -123.5676 165.7585 6.4149 -81.6 119.0564 -21.901 156.3444 -156.9213 21.3241 96.2552 -85.4995 -32.2443 90.8147 -149.5099 40.5706 -140.1543 -162.5211 16.754 156.4814 -86.1138 35.3424 -170.7916 10.0413 25.2555 -155.5347 -164.0815 15.1283 179.2223 -0.547 1.1071 -178.6622 -178.885 -0.1854 -0.7501 177.9496 47.1844 -71.2259 170.3799 -75.3216 166.2681 47.8739 161.9795 43.5692 -74.825 50.4565 169.9453 -69.7332 170.9212 -69.5899 50.7316 -66.6583 52.8306 173.1521 -0.5326 178.6724 179.2375 -1.5574 -0.1679 179.7815 -178.8613 1.0881 179.9259 -0.3445 0.7283 -179.5421 -179.5644 0.7054 0.4862 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.64329999999984 AuxInfo=1/0/N:15,16,17,13,14,11,10,18,9,12,1,8,7,6,3,4,5,2/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,16.1,17.1/rA:32ClSOO1O1NN2NC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s2;s3;s7s10;s6s7s8;s9;s9;s10;s13;s14;s1s16s17;s10;s11;s11;s6;s13;s14;s15;s15;s15;s16;s17;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.209166 0.000000 5.324757 5.265565 0.000000 6.850829 1.438528 5.241228 0.000000 6.816309 1.450851 6.632633 2.507260 0.000000 6.935259 1.741296 5.108659 2.587913 2.447801 0.000000 6.402306 3.037204 2.968608 3.159593 4.344698 2.332709 0.000000 8.332962 4.033139 5.107183 4.405422 4.799784 2.395562 2.463467 0.000000 4.491100 1.718165 4.482025 2.603812 2.585262 2.781213 3.196460 4.810690 0.000000 6.518169 5.057346 1.432249 4.749070 6.486239 4.772587 2.466733 4.482951 4.737395 0.000000 7.039559 4.473620 2.444062 4.366951 5.804718 3.712027 1.472111 2.966632 4.512078 1.551515 0.000000 7.128717 2.787884 4.220028 3.179536 3.806599 1.417477 1.308608 1.432943 3.447141 3.708904 2.427986 0.000000 3.985182 2.702751 3.445271 2.980051 3.848030 3.613589 3.049819 5.207957 1.398686 3.827811 4.042082 3.798801 0.000000 3.983467 2.702909 5.346851 3.846163 2.923891 3.552570 4.287844 5.589960 1.401585 5.845526 5.582199 4.372565 2.429274 0.000000 6.648674 4.758390 2.429336 4.077267 6.202634 4.922598 2.944898 5.126907 4.564866 1.522850 2.573145 4.138997 3.545964 5.835125 0.000000 2.692243 4.004342 3.464987 4.359296 4.986683 4.823558 4.059519 6.257110 2.425236 4.294559 4.795608 4.916249 1.398247 2.811086 4.170793 0.000000 2.691957 4.002010 5.371877 4.993792 4.305487 4.775771 5.061954 6.579671 2.424715 6.173182 6.158519 5.373952 2.809808 1.395692 6.247154 2.448094 0.000000 1.722675 4.486504 4.517115 5.172604 5.141946 5.277391 4.941049 6.849545 2.768428 5.478774 5.794902 5.578204 2.401185 2.402360 5.518647 1.396224 1.399483 0.000000 7.284143 6.148420 1.986851 5.785528 7.573559 5.758083 3.431724 5.121332 5.846988 1.117400 2.193019 4.580564 4.902572 6.922856 2.187469 5.238303 7.177299 6.405954 0.000000 7.137735 5.138597 2.614444 5.266853 6.375765 4.151015 2.138826 3.021984 5.033657 2.173786 1.115935 2.824707 4.635433 5.905237 3.509009 5.199334 6.365380 6.029287 2.501627 0.000000 8.104213 4.931039 3.381119 4.612004 6.219614 4.075335 2.157458 2.937782 5.284290 2.179255 1.111887 2.748653 4.888815 6.433319 2.880917 5.762976 7.128966 6.813154 2.488798 1.796428 0.000000 7.522417 2.415570 5.990728 3.392157 2.544660 1.028220 3.223615 2.529512 3.479221 5.689857 4.510330 2.097744 4.488912 3.943027 5.926822 5.626622 5.196227 5.896138 6.632027 4.794585 4.808810 0.000000 4.864266 2.860217 3.082198 2.620666 4.200249 3.674030 2.676380 5.000454 2.176651 3.117891 3.481452 3.607531 1.108368 3.433621 2.544914 2.172285 3.918154 3.409357 4.185239 4.274174 4.191743 4.660590 0.000000 4.851860 2.857409 6.277383 4.170219 2.536757 3.574262 4.843259 5.702949 2.171088 6.681368 6.220545 4.634754 3.423319 1.097093 6.695990 3.908109 2.160175 3.399947 7.763335 6.504743 6.994487 3.684956 4.338135 0.000000 6.478388 5.504483 2.629490 4.807144 6.926823 5.860818 3.918201 6.184222 5.076335 2.168979 3.519823 5.155567 3.865075 6.270463 1.096221 4.185434 6.486894 5.564644 2.544493 4.325088 3.884171 6.877966 2.930352 7.218406 0.000000 7.711205 5.138775 3.383025 4.242055 6.545992 5.217832 3.376064 5.205193 5.270775 2.182091 2.889170 4.387136 4.403150 6.610709 1.094645 5.175469 7.160518 6.520832 2.541611 3.897004 2.762949 6.188210 3.337999 7.387969 1.774769 0.000000 6.150218 3.765577 2.799620 3.064688 5.192967 4.192274 2.588277 4.876790 3.602189 2.188892 2.810934 3.686953 2.660103 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74382 1.22404 0.97446 1.00981 1.09022 0.92426 1.79694 1.78964 1.80224 0.22730 0.22775 0.22738 0.85500 0.76369 0.91681 0.80664 0.65047 0.94882 0.74090 1.22758 0.97489 1.00624 1.15690 0.38274 1.80009 1.80134 1.79769 0.20763 0.20729 0.20894 0.75469 0.77266 0.71629 0.31380 0.35965 0.40545 1.13227 0.85955 0.94070 0.89897 0.98238 1.15209 1.33218 0.20102 0.42013 0.52811 1.13253 0.85901 0.96079 1.01858 1.10493 1.25160 1.05590 0.35378 0.44551 0.32260 1.13251 0.85907 0.95488 1.02280 1.14120 1.05305 1.22337 0.39428 0.33434 0.46311 1.15919 0.83108 0.80656 0.82336 1.06307 1.05526 0.98988 0.34829 0.35151 0.30889 1.15959 0.83054 0.86446 0.72253 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0.50281 0.23862 0.50728 0.20766 0.51173 0.25336 0.51307 0.27760 0.51603 0.24838 0.50924 0.19832 0.51162 0.22018 0.48736 0.15223 0.50047 0.19716 0.49929 0.17456 1.8755 -0.9903 3.8058 4.3568 -102.2018 -133.5746 -121.1947 -7.5144 6.5747 -17.8963 16.7886 -14.5842 -2.2044 -7.5144 6.5747 -17.8963 62.4474 -43.5560 4.4039 30.6258 -31.9188 44.7824 18.9888 -14.1322 33.0764 -22.8815 -3317.9463 -3063.6391 -888.3314 313.1069 -174.1613 146.8892 -79.7798 -222.0272 70.9780 -1081.1407 -690.5815 -574.4132 -36.5039 -45.5748 78.7295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.64329999999984 AuxInfo=1/0/N:15,16,17,13,14,11,10,18,9,12,1,8,7,6,3,4,5,2/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,16.1,17.1/rA:32ClSOO1O1NN2NC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s2;s3;s7s10;s6s7s8;s9;s9;s10;s13;s14;s1s16s17;s10;s11;s11;s6;s13;s14;s15;s15;s15;s16;s17;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.444488 0.000000 5.818650 4.900054 0.000000 7.136570 1.620055 4.730331 0.000000 7.112402 1.627335 6.473680 2.844107 0.000000 7.185679 1.837133 4.749381 2.833565 2.661318 0.000000 6.873320 3.211927 2.670437 3.362606 4.651209 2.344917 0.000000 8.902398 3.982526 5.002270 4.289226 4.844093 2.348145 2.422474 0.000000 4.563538 1.881151 4.256168 2.850261 2.849250 2.969359 3.516197 5.062226 0.000000 7.216933 5.050179 1.473333 4.577308 6.653490 4.697748 2.429592 4.389826 4.946310 0.000000 7.714559 4.583364 2.445294 4.386911 6.058473 3.714587 1.476408 2.927322 4.842815 1.556078 0.000000 7.565162 2.859022 3.970528 3.279657 3.998808 1.408009 1.305721 1.400455 3.712973 3.641843 2.426672 0.000000 4.099668 2.832155 3.292396 3.129374 4.097633 3.801365 3.452810 5.499690 1.402658 4.158384 4.481399 4.101984 0.000000 4.098405 2.816774 5.288331 4.086138 3.096165 3.676787 4.570903 5.875485 1.404030 6.135485 5.939943 4.615038 2.480410 0.000000 7.628515 4.873131 2.486133 3.936485 6.470703 4.945155 3.087842 4.866481 5.003939 1.540051 2.567772 4.094122 4.163535 6.347472 0.000000 2.785670 4.144827 3.620158 4.522010 5.228207 5.009128 4.483953 6.650255 2.410873 4.820177 5.350852 5.259217 1.412524 2.852544 4.999974 0.000000 2.783117 4.133870 5.497765 5.227080 4.487061 4.917842 5.393742 6.967115 2.410902 6.601173 6.621486 5.670809 2.851168 1.412553 6.922275 2.474530 0.000000 1.816476 4.628036 4.755392 5.374798 5.356468 5.442632 5.328376 7.276936 2.747080 6.009471 6.340033 5.913983 2.429990 2.431312 6.324743 1.410375 1.411264 0.000000 7.857455 6.149967 2.070666 5.651673 7.746697 5.698448 3.376412 5.098501 5.996500 1.105772 2.191639 4.542686 5.142818 7.139447 2.183831 5.640935 7.505561 6.819421 0.000000 7.895940 5.339945 2.770212 5.367115 6.735181 4.241466 2.130263 3.211721 5.437039 2.180268 1.110914 2.933585 5.110104 6.369263 3.500697 5.800088 6.937275 6.659180 2.410193 0.000000 8.740986 4.945905 3.412394 4.534761 6.347512 4.016749 2.172751 2.734947 5.551286 2.202293 1.113320 2.677249 5.278439 6.706376 2.731679 6.273754 7.515462 7.300225 2.635654 1.803215 0.000000 7.811229 2.400248 5.735497 3.525782 2.574268 1.025183 3.270142 2.573633 3.641923 5.661746 4.561657 2.143648 4.662918 4.067369 5.919507 5.823081 5.361588 6.086438 6.628645 4.985110 4.761064 0.000000 4.970820 2.955346 2.799716 2.693560 4.430639 3.864953 3.108256 5.242627 2.180179 3.408796 3.916877 3.900851 1.092916 3.464467 3.156504 2.185330 3.943855 3.430142 4.409372 4.699378 4.607536 4.821048 0.000000 4.974113 2.922489 6.160819 4.394603 2.630929 3.646262 5.043408 5.916606 2.178641 6.883798 6.485939 4.804221 3.462774 1.094233 7.089521 3.946302 2.191172 3.435450 7.908906 6.894203 7.162433 3.755437 4.354447 0.000000 7.393963 5.466212 2.668643 4.479768 7.059074 5.786050 3.973029 5.923905 5.325108 2.176018 3.514412 5.053342 4.261742 6.641433 1.103686 4.869746 7.043284 6.260412 2.561501 4.333648 3.790111 6.786639 3.238001 7.485375 0.000000 8.735106 5.525079 3.442398 4.447178 7.060728 5.461859 3.680699 4.994672 5.924523 2.195930 2.910180 4.502603 5.193116 7.287152 1.107188 6.092983 7.950904 7.409892 2.495332 3.814052 2.643422 6.365040 4.172836 7.955054 1.790411 0.000000 7.327824 3.882441 2.838254 2.839590 5.451147 4.174955 2.745056 4.462101 4.198990 2.193238 2.758079 3.559674 3.522510 5.586803 1.105993 4.579891 6.304146 5.860271 3.104530 3.820534 2.916991 5.138568 2.496405 6.262813 1.796604 1.792596 0.000000 2.924365 5.009085 3.421819 5.127921 6.205836 5.818513 4.910857 7.229081 3.408694 4.694015 5.512776 5.866450 2.177031 3.945290 4.849070 1.092841 3.462765 2.184761 5.365640 5.937921 6.444952 6.699857 2.522706 5.039125 4.503373 5.949113 4.630284 0.000000 2.910824 4.998945 6.478760 6.200473 5.086646 5.691758 6.332507 7.751509 3.412579 7.616131 7.574490 6.520142 3.944277 2.182298 7.998877 3.459581 1.093269 2.180670 8.493141 7.809891 8.479572 5.995742 5.036988 2.538411 8.121241 9.026327 7.387584 4.358438 0.000000 5.418365 4.051069 1.002789 4.128701 5.579508 3.864015 2.007849 4.404430 3.384246 1.970423 2.339685 3.237529 2.621101 4.384921 2.863394 3.131150 4.707829 4.154146 2.815917 2.716323 3.376081 4.837442 2.324388 5.209657 3.238063 3.839704 2.847550 3.238663 5.689298 0.000000 9.563497 4.134798 5.927254 4.451874 4.704729 2.570122 3.297714 1.017672 5.485237 5.285846 3.873591 2.117820 6.086571 6.234017 5.581259 7.309140 7.435187 7.878927 6.016900 4.214158 3.542292 2.452436 5.852955 6.119213 6.644289 5.626420 5.066048 7.958304 8.175518 5.298049 0.000000 9.348667 4.877093 4.990287 5.063482 5.834113 3.273016 2.704552 1.017015 5.793853 4.235212 2.694772 2.097604 6.064271 6.630949 4.887274 7.128388 7.619320 7.811862 4.747350 2.733996 2.367190 3.548080 5.736478 6.750731 5.959459 4.902156 4.707451 7.598439 8.411191 4.545529 1.747225 0.000000 0.4257089 0.2294153 0.1740527 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51778 LenC2= 9188 LenP2D= 28809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1635.44958096944 -1634.94969593554 0.499885033898 -1635.73633494602 -0.786639010477 -1636.00684777767 -0.270512831651 -1636.04201691909 -0.035169141426 -1636.09908497606 -0.057068056969 -1636.10547132733 -0.006386351268 -1636.10613177581 -0.000660448474 -1636.10623433983 -0.000102564020 -1636.10624568390 -0.000011344078 -1636.10624688679 -0.000001202890 -1636.10623254022 0.000014346570 -1636.10623266220 -0.000000121975 -1636.10623282283 -0.000000160631 -1636.10623316267 -0.000000339845 -1636.10623319189 -0.000000029213 -1636.10623319434 -0.000000002450 -1636.10623319455 -0.000000000207 -1636.10623319455 -0.000000000009 -1636.10623319459 -0.000000000033 -1636.10623319 20 1.631943229269e+03 -7.226637200730e+03 2.273178714422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.37897327e-01 -3.89604682e-01 1.49730006e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024693042 0.035974884 0.002526858 -0.002703974 0.061663383 0.098989331 -0.017891948 0.020573291 0.007264964 0.126758636 0.019576805 -0.141049306 -0.110543405 -0.143256903 0.006324564 0.032807595 0.001377819 0.047579140 0.003436755 -0.003387281 0.002797122 -0.008889801 0.003927213 -0.020147650 -0.034212313 0.052964229 0.003930591 0.014740674 -0.001125795 0.005497748 0.003536576 -0.000274118 0.001726223 -0.001922113 0.004559926 0.004872105 0.018888311 0.001936548 -0.009391524 -0.004117536 -0.016396614 0.005874525 0.000570418 -0.006105860 -0.007638778 0.006377970 0.001874068 -0.003661983 -0.002802839 -0.001997890 0.001434523 0.009364008 -0.017486360 0.000263623 -0.000356097 -0.008931509 -0.002858878 0.000598603 0.000481408 -0.002681264 0.002097775 -0.001530400 -0.000422057 -0.006235225 0.001168014 -0.009248732 -0.014922911 -0.002910364 0.004307169 0.001309619 0.000376515 -0.001043870 0.000363472 0.005662623 -0.000939244 0.006930606 -0.002625789 -0.001885065 0.007374185 0.000676603 0.002012068 0.000062783 0.000877282 -0.000769025 -0.001939700 0.000107740 0.000644822 -0.005198749 -0.007488089 0.000558929 -0.003674911 -0.011004165 0.001155826 0.004886577 0.010742787 0.003977245 0.143256903 0.031616558 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1636.19024163150 -1636.19031480946 -0.000073177956 -1636.19028648592 0.000028323538 -1636.19031814624 -0.000031660317 -1636.19031929149 -0.000001145256 -1636.19031954595 -0.000000254453 -1636.19031960431 -0.000000058366 -1636.19031960692 -0.000000002606 -1636.19031960709 -0.000000000173 -1636.19031960711 -0.000000000016 -1636.19031960711 -0.000000000003 -1636.19031961 11 1.630222423618e+03 -7.111262014681e+03 2.217015634856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719624 -88.325660 -18.782648 -18.778404 -18.733093 -14.052419 -14.041252 -13.990924 -10.029520 -9.993144 -9.975455 -9.952472 -9.948304 -9.947894 -9.944481 -9.942560 -9.932920 -9.873114 -9.198612 -7.915689 -7.024495 -7.010693 -7.010102 -5.935335 -5.934454 -5.932721 -0.996989 -0.920336 -0.905365 -0.898884 -0.837039 -0.824705 -0.814246 -0.791014 -0.720145 -0.716048 -0.690125 -0.651902 -0.627842 -0.593307 -0.578783 -0.553254 -0.532090 -0.523732 -0.506764 -0.498522 -0.467367 -0.456709 -0.444026 -0.442376 -0.427285 -0.423050 -0.416452 -0.410673 -0.404861 -0.377852 -0.374492 -0.366425 -0.357218 -0.350561 -0.342219 -0.317748 -0.312787 -0.307114 -0.284187 -0.282555 -0.267257 -0.266058 -0.260607 -0.257682 -0.256511 -0.252009 -0.243691 -0.229564 -0.214425 -0.198018 -0.105961 -0.090155 -0.075021 -0.038468 -0.028903 -0.023135 -0.001784 0.007309 0.029667 0.058671 0.066142 0.081127 0.089997 0.096703 0.102538 0.113143 0.125033 0.135147 0.143223 0.147068 0.153828 0.156643 0.162922 0.178588 0.182383 0.185000 0.194705 0.203851 0.214889 0.224317 0.233951 0.246143 0.262049 0.269927 0.273629 0.279048 0.297503 0.307398 0.311265 0.315874 0.323102 0.330584 0.338845 0.341141 0.351792 0.359301 0.363785 0.367394 0.376398 0.380611 0.387042 0.391352 0.402370 0.410238 0.412449 0.424163 0.428473 0.436676 0.450354 0.454900 0.472710 0.477323 0.489778 0.501685 0.518760 0.528838 0.558554 0.577441 0.583235 0.585842 0.595855 0.604621 0.615519 0.625670 0.656198 0.672025 0.684168 0.693009 0.707121 0.716519 0.736278 0.742416 0.754923 0.771478 0.785257 0.795637 0.819214 0.832939 0.849468 0.859096 0.864864 0.886730 0.893466 0.923192 0.937252 0.946749 0.955010 0.970327 0.976902 0.985559 1.008430 1.028274 1.055291 1.057659 1.082657 1.097505 1.113101 1.137621 1.156288 1.173108 1.193596 1.218691 1.283943 1.294823 1.314009 1.357761 1.367603 1.436761 1.437785 1.484687 1.563446 1.699177 5.041775 5.077555 5.128570 5.859013 5.891191 5.893631 7.362495 8.790448 22.240278 22.364901 22.479460 22.491654 22.541103 22.597442 22.603638 22.646697 22.664171 22.747727 31.393523 31.481491 31.539293 41.424896 41.438220 41.535509 191.604551 217.690129 137.016874 121.098498 29.118332 29.118717 29.118496 22.045524 22.046997 22.046500 15.960866 15.956711 15.953293 15.954649 15.953954 15.955014 15.954736 15.960785 15.957930 15.956273 21.398114 18.408793 20.478919 20.497540 20.497867 17.471325 17.476723 17.478080 2.544071 1.964619 2.411292 2.842385 1.785476 2.106500 2.039408 2.336305 1.635622 2.274866 1.667609 2.384255 1.670864 1.501076 1.706568 1.724875 1.529871 1.452789 1.530493 1.577111 1.964308 1.473487 1.403808 2.023598 1.529811 1.299293 1.268872 1.777878 2.010236 1.090833 1.377621 1.867540 1.424146 1.382061 1.355659 1.525277 1.394916 1.300252 2.391569 2.075072 1.476182 1.918566 1.932526 2.027489 2.198656 2.219830 1.944583 1.902636 1.786089 2.200851 3.011011 2.303042 1.428105 2.525851 2.710791 2.448219 2.779470 2.611941 1.359387 1.507735 1.858383 1.633624 1.466494 1.407065 1.183066 1.299862 1.226308 1.378128 1.383607 1.539023 1.694005 1.518199 1.468586 1.536675 1.358521 1.149551 1.341539 1.163078 1.543449 1.547613 1.571286 1.422860 1.564704 1.473288 1.516882 1.185167 1.557097 1.586967 1.668037 1.573226 1.538614 1.520298 1.774210 1.788766 1.931609 1.603948 1.949613 1.800076 2.265618 1.661005 2.068535 2.330642 2.320613 1.925878 2.223963 2.023167 2.035820 2.409624 2.380764 2.263742 2.117272 2.103603 2.518083 2.420310 2.447424 2.792258 2.216031 2.442830 2.341785 3.107232 2.363681 2.398321 2.582549 2.348099 2.751202 2.979312 2.475667 2.632038 2.674665 2.534006 2.577494 2.760800 2.507363 2.645800 2.865397 2.639758 2.817890 2.692477 2.787443 2.723075 2.676715 2.852105 2.841111 2.952732 3.076254 2.997467 3.039100 3.167928 2.980233 3.030478 2.875482 2.801428 2.805414 2.843034 3.118040 3.152631 2.726637 2.727653 2.800510 2.762318 3.053171 2.987799 2.855932 3.122557 2.878663 2.953574 3.877863 3.547758 4.635009 3.567932 4.638235 4.921693 13.852694 13.830452 13.870632 16.517993 16.514122 16.579338 29.754381 34.854719 57.406033 57.398413 57.407122 57.414267 57.407383 57.395672 57.394268 57.378653 57.395734 57.384763 80.072658 80.073082 80.071329 105.854332 105.852900 105.849344 495.399585 561.917323 1.630222423618D+03 PT5786.700S Tue Jan 9 22:08:21 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl S O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H 0.020714 1.165209 -0.447399 -0.505241 -0.578609 -0.737085 -0.129886 -0.622878 -0.134962 -0.072924 -0.453470 0.324109 -0.090462 -0.226375 -0.701972 -0.238101 -0.186829 -0.154916 0.207644 0.243583 0.190028 0.356802 0.258572 0.285064 0.234910 0.209324 0.235593 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-0.43541 0.32122 -0.11941 0.45752 0.00381 -0.05299 0.35938 -0.02055 -0.06750 -0.16909 0.20858 0.06907 0.02393 -0.12013 0.08655 -0.00180 0.00115 0.00307 -0.00856 0.01078 0.00197 -0.01299 0.01140 -0.05484 -0.00035 0.00735 0.01668 0.01265 -0.00179 0.00261 -0.03615 0.02750 -0.01588 -0.00908 -0.00361 -0.00332 -0.00184 0.00209 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22401 0.97471 1.01025 1.09092 0.92776 1.79458 1.79030 1.80251 0.22788 0.22817 0.22766 0.82009 0.76610 0.91663 0.79751 0.71506 0.96923 0.74104 1.22736 0.97797 1.00486 1.14684 0.58182 1.79714 1.79814 1.79486 0.20864 0.20825 0.20981 0.70645 0.72185 0.66813 0.38798 0.40329 0.42655 1.13235 0.85948 0.94274 0.92457 0.97129 1.14563 1.31897 0.23916 0.41738 0.52667 1.13287 0.85886 0.98248 1.01744 1.04544 1.22761 0.98596 0.39706 0.48774 0.36341 1.13286 0.85889 0.97963 1.01409 1.10171 0.94233 1.22015 0.43633 0.35089 0.50523 1.15934 0.83098 0.82118 0.82160 1.06624 1.04676 0.93720 0.34259 0.31856 0.31865 1.15959 0.83057 0.86350 0.71566 1.03420 0.94235 0.99046 0.21786 0.04431 0.34081 1.15908 0.83140 0.81933 0.72716 1.04238 0.97687 1.12994 0.33371 0.20709 0.43408 1.17445 0.81390 0.75355 0.56420 0.86322 0.83582 0.87386 -0.00453 -0.03693 0.18192 1.17449 0.81410 0.74654 0.53757 0.75687 0.88435 0.88444 0.06495 0.12612 0.05675 1.17433 0.81425 0.73289 0.65196 0.83685 0.87843 0.92358 0.13754 0.11037 0.19688 1.17442 0.81460 0.78293 0.17210 0.80810 0.89200 0.83068 0.01018 0.04500 0.14456 1.17440 0.81397 0.76086 0.53955 0.94526 0.88297 0.78206 0.19697 -0.05892 0.20071 1.17439 0.81406 0.75687 0.54211 0.88051 0.95029 0.78258 -0.01899 0.16357 0.19011 1.17425 0.81433 0.72663 0.68480 0.91527 0.92779 0.86907 0.22513 0.22809 0.14299 1.17439 0.81408 0.75647 0.52842 0.87555 0.94409 0.79384 -0.06232 0.17232 0.18973 1.17438 0.81410 0.75530 0.52332 0.93046 0.88250 0.80115 0.17767 -0.07506 0.20359 1.17453 0.81398 0.75586 0.63741 0.86088 0.82974 0.83553 0.01032 -0.01629 0.20091 0.51947 0.27305 0.51165 0.25038 0.51065 0.29353 0.48055 0.17299 0.50411 0.16849 0.50598 0.20310 0.50906 0.25776 0.50939 0.29234 0.50684 0.24726 0.50734 0.20963 0.50947 0.22199 0.46993 0.15700 0.49020 0.18816 0.49100 0.16197 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl S O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.027203 0.989017 -0.478242 -0.498869 -0.542107 -0.663108 -0.139321 -0.661028 -0.019484 -0.046185 -0.457080 0.325429 -0.237824 -0.235495 -0.708342 -0.186577 -0.187419 -0.102872 0.207486 0.237976 0.195820 0.346451 0.327399 0.290919 0.233179 0.198264 0.245905 0.283030 0.268542 0.373077 0.321639 0.347025 0.00000 9.93271251e-01 -7.46848792e-01 1.79131250e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5246 -1.8983 4.5531 5.5415 -102.0494 -132.1832 -119.2455 -6.2409 9.6501 -16.6051 15.7766 -14.3572 -1.4194 -6.2409 9.6501 -16.6051 100.4898 -51.3834 18.6321 51.9591 -41.5551 55.1660 38.3637 -15.1764 33.3801 -18.5217 -4168.8981 -2897.7767 -838.0544 446.6010 -196.7862 241.1220 -39.2072 -214.7959 85.7081 -1189.1536 -812.3351 -559.8841 -25.7100 -44.8085 106.7401 0 -1636.1903196 6.611E-9 7.417E-5 11.7295461,-10.6742331,-1.0553129,-4.6399244,7.1745823,-12.3455127 C01 [X(C10H14Cl1N3O3S1)] 0.9932713 -0.7468488 1.7913125 @ 0.000030256 -0.000035749 -0.000007159 0.000328110 0.000221148 -0.000321029 0.000041310 -0.000009046 0.000005180 -0.000222301 -0.000039347 0.000263469 -0.000119443 -0.000187739 0.000025331 0.000006507 0.000045762 0.000023561 -0.000076384 -0.000009184 0.000143332 -0.000029833 0.000068665 -0.000030346 -0.000039167 0.000046471 -0.000016618 -0.000038311 -0.000012547 -0.000013897 0.000073183 0.000000522 0.000000674 0.000086755 -0.000083250 -0.000001642 0.000001945 -0.000083860 -0.000020126 0.000031184 0.000012962 0.000010948 0.000011896 -0.000002184 -0.000009888 -0.000041473 0.000004515 0.000015430 0.000002435 -0.000001130 -0.000015284 -0.000006643 0.000036284 -0.000007309 -0.000006873 0.000029238 0.000002541 -0.000045193 -0.000014059 -0.000021681 -0.000012239 0.000021345 -0.000007033 -0.000035532 -0.000060241 -0.000028839 -0.000015940 0.000017301 -0.000004360 -0.000008430 0.000000951 -0.000006522 0.000008071 0.000013917 0.000012600 -0.000018003 -0.000004700 -0.000003143 0.000021595 0.000014878 0.000006799 0.000001614 -0.000000288 -0.000009033 0.000002833 -0.000000414 -0.000001016 0.000060872 0.000030767 -0.000020749 -0.000013265 -0.000008489 0.000041787 0.000020465 -0.000012498 -0.000005978 277.64329999999984 AuxInfo=1/0/N:15,16,17,13,14,11,10,18,9,12,1,8,7,6,3,4,5,2/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,16.1,17.1/rA:32ClSOO1O1NN2NC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s2;s3;s7s10;s6s7s8;s9;s9;s10;s13;s14;s1s16s17;s10;s11;s11;s6;s13;s14;s15;s15;s15;s16;s17;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000237585 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H14ClN3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.64329999999984 0 1 AuxInfo=1/0/N:15,16,17,13,14,11,10,18,9,12,1,8,7,6,3,4,5,2/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,16.1,17.1/rA:32ClSOO1O1NN2NC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s2;s3;s7s10;s6s7s8;s9;s9;s10;s13;s14;s1s16s17;s10;s11;s11;s6;s13;s14;s15;s15;s15;s16;s17;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16726.inp" -scrdir="/scratch/" chk=000237585-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 000237585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000328 0.000089 0.081131 0.030059 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.396278e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1627.8336271712 224 512 224 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.64329999999984 AuxInfo=1/0/N:15,16,17,13,14,11,10,18,9,12,1,8,7,6,3,4,5,2/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,16.1,17.1/rA:32ClSOO1O1NN2NC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s2;s3;s7s10;s6s7s8;s9;s9;s10;s13;s14;s1s16s17;s10;s11;s11;s6;s13;s14;s15;s15;s15;s16;s17;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.444489 0.000000 5.818651 4.900054 0.000000 7.136571 1.620054 4.730332 0.000000 7.112402 1.627335 6.473680 2.844106 0.000000 7.185680 1.837134 4.749381 2.833566 2.661318 0.000000 6.873321 3.211928 2.670437 3.362607 4.651209 2.344917 0.000000 8.902398 3.982527 5.002270 4.289227 4.844093 2.348144 2.422474 0.000000 4.563538 1.881151 4.256168 2.850261 2.849250 2.969360 3.516197 5.062227 0.000000 7.216933 5.050179 1.473333 4.577309 6.653491 4.697748 2.429593 4.389826 4.946310 0.000000 7.714559 4.583364 2.445294 4.386911 6.058473 3.714586 1.476407 2.927322 4.842815 1.556078 0.000000 7.565161 2.859022 3.970527 3.279658 3.998808 1.408008 1.305721 1.400456 3.712973 3.641843 2.426672 0.000000 4.099668 2.832155 3.292396 3.129374 4.097633 3.801365 3.452810 5.499690 1.402658 4.158384 4.481399 4.101984 0.000000 4.098405 2.816775 5.288331 4.086138 3.096165 3.676787 4.570903 5.875485 1.404029 6.135484 5.939942 4.615037 2.480410 0.000000 7.628515 4.873131 2.486133 3.936485 6.470703 4.945155 3.087842 4.866481 5.003939 1.540050 2.567772 4.094121 4.163535 6.347471 0.000000 2.785670 4.144827 3.620158 4.522010 5.228207 5.009128 4.483953 6.650255 2.410873 4.820177 5.350851 5.259216 1.412524 2.852543 4.999973 0.000000 2.783118 4.133870 5.497765 5.227080 4.487061 4.917842 5.393742 6.967115 2.410901 6.601173 6.621485 5.670808 2.851168 1.412552 6.922274 2.474530 0.000000 1.816476 4.628036 4.755392 5.374798 5.356468 5.442632 5.328376 7.276936 2.747080 6.009472 6.340033 5.913982 2.429990 2.431311 6.324742 1.410375 1.411264 0.000000 7.857455 6.149967 2.070666 5.651674 7.746698 5.698448 3.376412 5.098502 5.996501 1.105772 2.191640 4.542687 5.142819 7.139447 2.183831 5.640936 7.505561 6.819422 0.000000 7.895940 5.339945 2.770211 5.367115 6.735180 4.241465 2.130263 3.211721 5.437038 2.180268 1.110914 2.933584 5.110103 6.369262 3.500697 5.800087 6.937274 6.659180 2.410193 0.000000 8.740986 4.945905 3.412394 4.534762 6.347512 4.016748 2.172751 2.734947 5.551286 2.202294 1.113320 2.677250 5.278439 6.706375 2.731678 6.273754 7.515461 7.300225 2.635654 1.803215 0.000000 7.811228 2.400248 5.735497 3.525781 2.574267 1.025182 3.270142 2.573633 3.641922 5.661746 4.561657 2.143648 4.662918 4.067369 5.919506 5.823080 5.361587 6.086437 6.628645 4.985109 4.761064 0.000000 4.970821 2.955346 2.799717 2.693560 4.430638 3.864953 3.108256 5.242627 2.180179 3.408796 3.916876 3.900850 1.092916 3.464467 3.156504 2.185330 3.943855 3.430142 4.409372 4.699377 4.607535 4.821046 0.000000 4.974113 2.922490 6.160819 4.394604 2.630929 3.646263 5.043409 5.916606 2.178642 6.883798 6.485939 4.804221 3.462774 1.094233 7.089521 3.946302 2.191172 3.435450 7.908906 6.894202 7.162433 3.755437 4.354447 0.000000 7.393963 5.466212 2.668643 4.479768 7.059073 5.786049 3.973029 5.923905 5.325108 2.176017 3.514411 5.053341 4.261742 6.641433 1.103685 4.869746 7.043284 6.260412 2.561501 4.333647 3.790110 6.786638 3.238001 7.485375 0.000000 8.735106 5.525079 3.442398 4.447178 7.060728 5.461859 3.680699 4.994673 5.924524 2.195930 2.910180 4.502603 5.193116 7.287151 1.107188 6.092983 7.950904 7.409892 2.495332 3.814052 2.643422 6.365040 4.172837 7.955055 1.790411 0.000000 7.327824 3.882441 2.838254 2.839591 5.451148 4.174955 2.745055 4.462102 4.198991 2.193237 2.758078 3.559674 3.522510 5.586804 1.105992 4.579891 6.304146 5.860271 3.104530 3.820533 2.916990 5.138568 2.496405 6.262814 1.796603 1.792596 0.000000 2.924365 5.009085 3.421819 5.127922 6.205837 5.818514 4.910858 7.229082 3.408695 4.694015 5.512776 5.866450 2.177032 3.945291 4.849070 1.092842 3.462766 2.184762 5.365640 5.937921 6.444953 6.699857 2.522707 5.039126 4.503373 5.949113 4.630284 0.000000 2.910824 4.998946 6.478761 6.200473 5.086647 5.691758 6.332508 7.751510 3.412579 7.616132 7.574490 6.520142 3.944277 2.182299 7.998877 3.459581 1.093270 2.180671 8.493142 7.809891 8.479572 5.995742 5.036988 2.538412 8.121242 9.026328 7.387585 4.358439 0.000000 5.418366 4.051070 1.002789 4.128702 5.579508 3.864015 2.007849 4.404430 3.384247 1.970423 2.339684 3.237529 2.621102 4.384921 2.863393 3.131151 4.707829 4.154146 2.815917 2.716322 3.376081 4.837441 2.324388 5.209658 3.238063 3.839704 2.847550 3.238663 5.689299 0.000000 9.563497 4.134798 5.927254 4.451874 4.704728 2.570121 3.297714 1.017672 5.485237 5.285847 3.873591 2.117820 6.086571 6.234017 5.581259 7.309140 7.435186 7.878926 6.016901 4.214158 3.542293 2.452436 5.852954 6.119212 6.644288 5.626420 5.066048 7.958304 8.175518 5.298048 0.000000 9.348667 4.877093 4.990287 5.063482 5.834113 3.273015 2.704552 1.017015 5.793853 4.235213 2.694772 2.097604 6.064271 6.630949 4.887274 7.128388 7.619320 7.811862 4.747351 2.733996 2.367190 3.548079 5.736478 6.750731 5.959459 4.902157 4.707451 7.598440 8.411192 4.545529 1.747225 0.000000 C10H14ClN3O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.64329999999984 AuxInfo=1/0/N:15,16,17,13,14,11,10,18,9,12,1,8,7,6,3,4,5,2/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.2,16.1,17.1/rA:32ClSOO1O1NN2NC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s2;s3;s7s10;s6s7s8;s9;s9;s10;s13;s14;s1s16s17;s10;s11;s11;s6;s13;s14;s15;s15;s15;s16;s17;s3;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4257089 0.2294153 0.1740527 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51778 LenC2= 9188 LenP2D= 28809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.13D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1635.49205038394 -1634.73821868651 0.753831697436 -1635.72261175177 -0.984393065262 -1636.09590140474 -0.373289652970 -1636.06546632751 0.030435077226 -1636.11235055100 -0.046884223486 -1636.18881929191 -0.076468740911 -1636.18935583754 -0.000536545628 -1636.18982097702 -0.000465139487 -1636.18987993903 -0.000058962004 -1636.18988336318 -0.000003424155 -1636.19030707813 -0.000423714946 -1636.19030688148 0.000000196653 -1636.19030725798 -0.000000376508 -1636.19030752183 -0.000000263850 -1636.19030771001 -0.000000188175 -1636.19030772385 -0.000000013837 -1636.19030772426 -0.000000000419 -1636.19030772444 -0.000000000178 -1636.19030772447 -0.000000000026 -1636.19030772442 0.000000000044 -1636.19030772 21 1.630222577747e+03 -7.111262268909e+03 2.217015756267e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237394. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.14D-14 1.01D-09 XBig12= 3.91D+02 8.53D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.14D-14 1.01D-09 XBig12= 1.89D+02 2.87D+00. 96 vectors produced by pass 2 Test12= 1.14D-14 1.01D-09 XBig12= 7.48D-01 1.45D-01. 96 vectors produced by pass 3 Test12= 1.14D-14 1.01D-09 XBig12= 5.91D-04 3.15D-03. 78 vectors produced by pass 4 Test12= 1.14D-14 1.01D-09 XBig12= 1.74D-07 3.94D-05. 11 vectors produced by pass 5 Test12= 1.14D-14 1.01D-09 XBig12= 2.39D-11 3.03D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.01D-09 XBig12= 3.16D-15 6.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 476 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.779 13.037 190.445 -7.410 12.713 120.172 375.116 30.851 403.244 -37.304 51.320 242.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2362.400S Tue Jan 9 22:18:21 2018 -100.71963 -88.32565 -18.78263 -18.77841 -18.73308 -14.05240 -14.04125 -13.99093 -10.02953 -9.99314 -9.97546 -9.95248 -9.94830 -9.94789 -9.94448 -9.94256 -9.93292 -9.87311 -9.19861 -7.91568 -7.02450 -7.01070 -7.01010 -5.93533 -5.93445 -5.93271 -0.99698 -0.92033 -0.90536 -0.89888 -0.83704 -0.82470 -0.81425 -0.79102 -0.72014 -0.71605 -0.69013 -0.65190 -0.62784 -0.59331 -0.57878 -0.55325 -0.53209 -0.52373 -0.50676 -0.49852 -0.46737 -0.45671 -0.44402 -0.44238 -0.42728 -0.42305 -0.41645 -0.41067 -0.40486 -0.37785 -0.37449 -0.36643 -0.35722 -0.35056 -0.34222 -0.31775 -0.31279 -0.30712 -0.28419 -0.28254 -0.26726 -0.26605 -0.26061 -0.25768 -0.25651 -0.25200 -0.24369 -0.22957 -0.21443 -0.19801 -0.10596 -0.09016 -0.07502 -0.03847 -0.02890 -0.02313 -0.00178 0.00731 0.02967 0.05867 0.06615 0.08113 0.08999 0.09670 0.10254 0.11315 0.12503 0.13515 0.14322 0.14706 0.15383 0.15664 0.16292 0.17859 0.18238 0.18500 0.19471 0.20385 0.21489 0.22431 0.23395 0.24619 0.26204 0.26989 0.27363 0.27902 0.29755 0.30744 0.31124 0.31589 0.32307 0.33053 0.33880 0.34114 0.35181 0.35929 0.36378 0.36742 0.37639 0.38063 0.38705 0.39133 0.40238 0.41022 0.41247 0.42418 0.42849 0.43668 0.45036 0.45491 0.47273 0.47734 0.48979 0.50172 0.51875 0.52883 0.55854 0.57745 0.58326 0.58585 0.59584 0.60466 0.61550 0.62567 0.65619 0.67203 0.68416 0.69303 0.70712 0.71652 0.73628 0.74243 0.75495 0.77146 0.78526 0.79564 0.81921 0.83296 0.84949 0.85909 0.86488 0.88673 0.89347 0.92319 0.93727 0.94677 0.95504 0.97039 0.97689 0.98557 1.00841 1.02828 1.05529 1.05763 1.08267 1.09751 1.11309 1.13763 1.15629 1.17311 1.19359 1.21868 1.28394 1.29480 1.31399 1.35776 1.36760 1.43675 1.43781 1.48467 1.56346 1.69918 5.04176 5.07758 5.12859 5.85904 5.89116 5.89363 7.36251 8.79046 22.24028 22.36489 22.47946 22.49165 22.54110 22.59744 22.60364 22.64670 22.66417 22.74773 31.39353 31.48150 31.53928 41.42491 41.43822 41.53551 191.60456 217.69013 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl S O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.027195 0.989181 -0.478311 -0.498964 -0.542103 -0.663096 -0.139193 -0.660954 -0.019911 -0.045915 -0.457193 0.325274 -0.237436 -0.235601 -0.708389 -0.186461 -0.187357 -0.102924 0.207447 0.237990 0.195832 0.346446 0.327324 0.290933 0.233165 0.198271 0.245903 0.283005 0.268523 0.373053 0.321644 0.347011 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S O O O N N N C C C C C C C C C C -0.027195 0.989181 -0.105257 -0.498964 -0.542103 -0.316650 -0.139193 0.007701 -0.019911 0.161533 -0.023371 0.325274 0.089888 0.055333 -0.031050 0.096544 0.081165 -0.102924 0.00000 -1.46019373e+00 -3.11061955e-01 -1.58862570e+00 2.22778927e+02 1.30372580e+01 1.90444919e+02 -7.41038659e+00 1.27127489e+01 1.20171964e+02 -9.8553 -4.6777 0.0007 0.0007 0.0016 7.6494 24.3228 29.8364 50.0331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6131 29.6763 49.9768 53.8662 68.5254 85.0860 89.7326 117.1707 133.6241 167.5984 210.6976 214.3414 226.8687 231.3184 249.9524 260.1126 268.3354 302.2917 355.1680 365.1002 374.3585 380.5230 399.5553 409.8138 414.1112 428.4010 442.9182 490.0223 509.7210 584.5124 602.6003 609.9281 628.1063 656.7962 695.9059 704.6160 726.0653 799.8259 807.2230 830.1468 841.5499 869.4045 922.0845 929.0403 953.3447 959.4466 972.0469 980.5674 1005.4632 1031.4355 1046.6917 1066.6310 1089.0193 1104.9074 1108.2460 1121.0710 1174.6584 1215.2035 1238.0259 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