Gaussian 09 GINC-KIMIK2033 CBGUSER 000285766 EM64L-G09RevD.01 28-Mar-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 328.6538095999998 0 1 AuxInfo=1/0/N:21,19,15,18,16,13,14,12,11,10,20,17,1,5,3,4,9,8,6,7,2/E:(15,16)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.2,19.1,20.1/rA:33ClSFFFO1O1NN2C3C3C3C3C3CC3CC3CCCHHHHHHHHHHHH/rB:;;;;s2;s2;;;s8;s9s10;s2;s11s12;s8s9;s8;s10;s2s3s4;s12s16;s14;s1s5s17;s15;s13;s15;s15;s16;s18;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30829.inp" -scrdir="/scratch/" chk=000285766.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 000285766 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 35 32 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R33 R34 1 2 2 2 2 3 4 5 8 8 8 9 9 10 10 11 12 12 13 14 15 15 15 16 16 17 18 19 19 19 20 21 21 21 20 6 7 12 17 17 17 20 10 14 15 11 14 11 16 13 13 18 22 19 21 23 24 18 25 20 26 27 28 29 30 31 32 33 1.7836 1.4378 1.4478 1.7133 1.8491 1.353 1.3481 1.359 1.4008 1.4411 1.4764 1.4139 1.339 1.4449 1.4072 1.3996 1.3924 1.419 1.097 1.4761 1.5254 1.1159 1.1147 1.384 1.0857 1.5293 1.0978 1.1012 1.1076 1.1002 1.1217 1.0976 1.0971 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 A58 A59 A60 A61 6 6 6 7 7 12 10 10 14 11 8 8 11 9 9 10 2 2 13 11 11 12 8 8 9 8 8 8 21 21 23 10 10 18 2 2 2 3 3 4 12 12 16 14 14 14 27 27 28 1 1 1 5 5 17 15 15 15 31 31 32 2 2 2 2 2 2 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 12 17 12 17 17 14 15 15 14 11 16 16 10 13 13 13 18 18 12 22 22 9 19 19 21 23 24 23 24 24 18 25 25 3 4 20 4 20 20 16 26 26 27 28 29 28 29 29 5 17 30 17 30 30 31 32 33 32 33 33 120.9436 110.7832 106.3499 110.6635 102.1933 104.0802 106.6368 125.8002 127.2651 106.4699 105.7476 132.9782 121.2637 109.5864 130.073 120.3406 119.7469 118.5032 121.7403 117.6405 119.9252 122.4329 111.5351 122.2445 126.2106 111.5119 108.672 108.7171 110.4803 110.6599 106.649 117.1415 121.1667 121.6917 108.955 109.4206 115.1554 102.4306 108.4537 111.6253 121.8658 118.8022 119.3301 111.9811 110.4427 112.309 106.5859 108.3025 106.928 109.2006 107.7901 109.5039 109.1089 107.7611 113.4186 112.1151 111.1171 111.8729 107.4535 106.6597 107.3439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 6 6 7 7 17 17 6 6 6 7 7 7 12 12 12 14 14 15 15 10 10 15 15 10 10 10 14 14 14 14 14 11 11 8 8 16 16 8 8 11 11 9 9 10 10 2 2 18 18 2 2 13 13 8 8 8 9 9 9 8 8 8 23 23 23 24 24 24 10 10 25 25 2 2 2 3 3 3 4 4 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 10 10 10 10 14 14 14 14 15 15 15 15 15 15 11 11 14 14 11 11 11 11 16 16 16 16 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 18 18 18 18 20 20 20 20 20 20 20 20 20 13 18 13 18 13 18 3 4 20 3 4 20 3 4 20 11 16 11 16 9 19 9 19 21 23 24 21 23 24 10 13 8 19 9 13 9 13 18 25 18 25 12 22 12 22 11 22 11 22 16 26 16 26 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 12 26 12 26 1 5 30 1 5 30 1 5 30 25.1712 -153.7195 162.1357 -16.7551 -88.7583 92.3509 -158.2511 -47.0025 79.6728 74.0418 -174.7095 -48.0342 -41.1977 70.051 -163.2737 1.4496 -179.7552 175.5408 -5.664 -1.6069 179.4649 -175.5847 5.4871 -82.3635 39.6538 155.3633 90.517 -147.4657 -31.7561 -0.071 -179.9795 1.0212 179.8977 -0.901 179.0179 -179.8698 0.049 -178.8601 1.026 -0.2167 179.6694 -179.5203 0.9128 0.5795 -178.9873 -179.9083 -0.3531 -1.0545 178.5007 179.7871 0.2922 0.9195 -178.5754 65.2447 -176.1368 -56.8736 -113.5197 5.0988 124.362 -60.1252 179.6099 59.6497 178.9073 58.6424 -61.3179 61.0228 -59.2421 -179.2024 -0.2502 179.2421 179.8643 -0.6434 -177.8142 -59.344 60.7803 59.8404 178.3106 -61.5652 -52.2703 66.1999 -173.6759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 198 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 33 33 33 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= 12561 NPrTT= 63310 LenC2= 10323 LenP2D= 32194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.22D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00335 0.00429 0.00627 0.01047 0.01111 0.01389 0.01508 0.01742 0.01779 0.01846 0.01993 0.02091 0.02142 0.02155 0.02175 0.03528 0.04096 0.04466 0.05364 0.05546 0.05665 0.05695 0.06045 0.07231 0.07381 0.07672 0.08040 0.08641 0.09572 0.09594 0.11246 0.11663 0.12880 0.15284 0.15815 0.15962 0.15995 0.15998 0.16000 0.16002 0.16017 0.16051 0.16101 0.16246 0.17391 0.18199 0.19561 0.22148 0.22479 0.23350 0.23663 0.24194 0.24493 0.24929 0.24946 0.24988 0.24993 0.25034 0.25559 0.27184 0.27789 0.29846 0.31482 0.31814 0.32041 0.32260 0.32870 0.33563 0.33668 0.33831 0.33931 0.33966 0.34013 0.34038 0.34682 0.34977 0.35000 0.35320 0.38314 0.41113 0.41542 0.42181 0.44484 0.44586 0.45221 0.47009 0.47744 0.52957 0.54519 0.55172 0.64203 0.98280 RFO step: Lambda=-1.04634316D-06. 1 2 3 0.00144224 0.00000121 0.00000000 0.00000197 0.00000174 0.00000174 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 R33 R34 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 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.52997 3.07013 3.09460 3.54655 3.96444 2.66485 2.63223 2.68739 2.64336 2.67387 2.78724 2.66320 2.54352 2.72458 2.66816 2.66525 2.65108 2.67623 2.06693 2.82865 2.91712 2.08908 2.08475 2.66148 2.06796 2.88362 2.06762 2.09081 2.07851 2.08947 2.07881 2.08631 2.08737 2.08595 2.15398 1.91001 1.88299 1.90356 1.77364 1.80424 1.86709 2.19398 2.22068 1.83501 1.83460 2.30455 2.14386 1.92502 2.26213 2.09603 2.04526 2.04227 2.19494 2.01368 2.13108 2.13816 1.96300 2.14521 2.17493 1.96860 1.88756 1.88400 1.92851 1.92588 1.86567 2.04549 2.13771 2.09998 1.83124 1.87942 1.89666 1.90657 1.93692 2.00410 2.07230 2.09215 2.11843 1.95359 1.88861 1.95757 1.88796 1.88019 1.89401 1.90776 1.94065 1.87949 1.88862 1.91170 1.93550 1.93849 1.92020 1.94142 1.88896 1.88459 1.88850 0.40445 -2.69890 2.80802 -0.29533 -1.59835 1.58149 -2.59315 -0.56355 1.61730 1.40222 -2.85136 -0.67052 -0.57105 1.45855 -2.64379 0.00952 3.13121 3.09696 -0.06453 -0.00856 -3.14111 -3.09493 0.05571 -1.38898 0.74919 2.76186 1.68755 -2.45746 -0.44479 0.00278 -3.13524 0.00350 3.13587 -0.00785 3.13056 -3.13185 0.00656 -3.12864 0.01114 -0.00991 3.12987 3.14149 0.02409 0.00378 -3.11363 -3.11078 0.00651 -0.01118 3.10612 3.10762 -0.00773 0.00795 -3.10740 1.11682 -3.08762 -0.99897 -2.01461 0.06413 2.15278 -1.06163 3.13045 1.03804 3.10650 1.01540 -1.07701 1.04697 -1.04413 -3.13654 0.00295 3.11788 -3.13687 -0.02194 3.03282 -1.15500 0.94211 1.02784 3.12321 -1.06287 -1.14485 0.95052 3.04763 -0.00002 -0.00050 -0.00013 -0.00016 0.00021 0.00008 0.00025 0.00008 0.00003 0.00004 0.00000 0.00010 0.00000 0.00000 -0.00004 -0.00006 0.00003 -0.00004 0.00000 0.00003 0.00002 0.00003 0.00003 -0.00004 -0.00003 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00005 -0.00004 -0.00002 -0.00004 0.00002 0.00004 -0.00008 -0.00003 -0.00004 0.00009 0.00001 -0.00001 0.00000 0.00004 0.00002 0.00002 -0.00004 -0.00004 0.00001 0.00004 0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00006 0.00006 -0.00004 -0.00012 0.00004 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00004 0.00010 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00007 -0.00005 0.00005 -0.00003 -0.00001 0.00007 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00003 -0.00008 -0.00007 0.00009 0.00004 0.00005 0.00004 -0.00049 -0.00031 -0.00052 0.00014 -0.00001 0.00013 0.00006 -0.00013 0.00018 0.00001 0.00007 -0.00009 0.00002 -0.00005 -0.00015 0.00008 0.00000 0.00002 -0.00003 0.00010 0.00008 0.00007 -0.00013 -0.00005 0.00045 0.00003 -0.00004 0.00000 -0.00005 0.00001 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-0.00064 -0.00053 -0.00054 -0.00059 -0.00048 -0.00050 0.00023 0.00024 0.00026 0.00021 0.00023 0.00024 0.00017 0.00018 0.00020 0.00047 -0.00002 0.00036 -0.00012 0.00107 0.00081 0.00058 -0.00006 -0.00032 -0.00055 0.00176 0.00150 0.00127 -0.00015 -0.00057 -0.00022 -0.00056 0.00067 0.00026 0.00060 0.00018 0.00016 -0.00001 -0.00002 0.00023 0.00005 -0.00003 -0.00002 -0.00007 0.00010 -0.00005 0.00001 0.00016 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00021 0.00001 -0.00004 -0.00004 0.00002 0.00008 -0.00002 -0.00001 -0.00002 0.00006 0.00027 -0.00024 -0.00017 -0.00013 0.00021 0.00009 -0.00002 -0.00009 0.00035 0.00015 0.00006 -0.00020 -0.00033 0.00013 0.00020 0.00015 -0.00002 -0.00011 -0.00004 0.00006 -0.00001 -0.00027 0.00012 0.00015 -0.00004 0.00004 0.00012 -0.00007 -0.00013 0.00009 0.00009 0.00004 -0.00013 0.00009 0.00003 -0.00007 0.00010 0.00004 -0.00017 0.00006 -0.00006 0.00002 -0.00003 -0.00007 0.00003 0.00011 -0.00001 -0.00002 -0.00011 -0.00016 -0.00011 -0.00011 0.00002 0.00047 -0.00004 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-0.00214 -0.00195 -0.00203 0.00044 0.00049 0.00054 0.00045 0.00050 0.00056 0.00042 0.00047 0.00052 -0.00011 0.00039 -0.00027 0.00024 0.00161 0.00104 0.00105 0.00038 -0.00019 -0.00018 0.00216 0.00160 0.00161 3.52985 3.06908 3.09407 3.54547 3.96525 2.66510 2.63297 2.68763 2.64339 2.67404 2.78723 2.66350 2.54347 2.72457 2.66809 2.66502 2.65125 2.67619 2.06696 2.82878 2.91722 2.08916 2.08483 2.66136 2.06787 2.88386 2.06766 2.09073 2.07848 2.08944 2.07889 2.08620 2.08731 2.08585 2.15391 1.91065 1.88240 1.90331 1.77326 1.80495 1.86712 2.19392 2.22069 1.83520 1.83474 2.30467 2.14361 1.92480 2.26213 2.09624 2.04552 2.04242 2.19457 2.01377 2.13113 2.13802 1.96286 2.14533 2.17495 1.96856 1.88764 1.88410 1.92839 1.92571 1.86585 2.04555 2.13785 2.09978 1.83204 1.87994 1.89679 1.90521 1.93728 2.00380 2.07255 2.09197 2.11837 1.95347 1.88858 1.95741 1.88818 1.88026 1.89405 1.90752 1.94042 1.87970 1.88840 1.91149 1.93618 1.93847 1.92000 1.94147 1.88904 1.88466 1.88854 0.40480 -2.69963 2.80863 -0.29581 -1.59794 1.58081 -2.59368 -0.56501 1.61587 1.40233 -2.85219 -0.67131 -0.57077 1.45789 -2.64442 0.00925 3.13137 3.09621 -0.06485 -0.00868 -3.14128 -3.09454 0.05604 -1.38772 0.75033 2.76330 1.68823 -2.45691 -0.44394 0.00216 -3.13572 0.00395 3.13638 -0.00729 3.13100 -3.13168 0.00661 -3.12905 0.01089 -0.00982 3.13012 3.14120 0.02351 0.00363 -3.11405 -3.11186 0.00572 -0.01105 3.10653 3.10883 -0.00702 0.00795 -3.10789 1.11475 -3.08951 -1.00094 -2.01675 0.06218 2.15075 -1.06119 3.13094 1.03859 3.10695 1.01590 -1.07645 1.04739 -1.04366 -3.13602 0.00283 3.11828 -3.13714 -0.02170 3.03443 -1.15395 0.94316 1.02822 3.12302 -1.06305 -1.14268 0.95212 3.04923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000500 0.000057 0.006705 0.001442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.133010e-06 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 R33 R34 1 2 2 2 2 3 4 5 8 8 8 9 9 10 10 11 12 12 13 14 15 15 15 16 16 17 18 19 19 19 20 21 21 21 20 6 7 12 17 17 17 20 10 14 15 11 14 11 16 13 13 18 22 19 21 23 24 18 25 20 26 27 28 29 30 31 32 33 1.868 1.6246 1.6376 1.8768 2.0979 1.4102 1.3929 1.4221 1.3988 1.4149 1.4749 1.4093 1.346 1.4418 1.4119 1.4104 1.4029 1.4162 1.0938 1.4969 1.5437 1.1055 1.1032 1.4084 1.0943 1.5259 1.0941 1.1064 1.0999 1.1057 1.1001 1.104 1.1046 1.1038 -DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A54 A55 A56 A57 A58 A59 A60 A61 6 6 6 7 7 12 10 10 14 11 8 8 11 9 9 10 2 2 13 11 11 12 8 8 9 8 8 8 21 21 23 10 10 18 2 2 2 3 3 4 12 12 16 14 14 14 27 27 28 1 1 1 5 5 17 15 15 15 31 31 32 2 2 2 2 2 2 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 12 17 12 17 17 14 15 15 14 11 16 16 10 13 13 13 18 18 12 22 22 9 19 19 21 23 24 23 24 24 18 25 25 3 4 20 4 20 20 16 26 26 27 28 29 28 29 29 5 17 30 17 30 30 31 32 33 32 33 33 123.4137 109.4357 107.8872 109.0659 101.622 103.3752 106.9765 125.706 127.2356 105.1384 105.1148 132.0412 122.8343 110.2954 129.6107 120.0935 117.185 117.0133 125.7608 115.3754 122.102 122.5074 112.4718 122.9114 124.6146 112.7927 108.1491 107.9452 110.4957 110.3448 106.895 117.1978 122.482 120.3202 104.9226 107.683 108.6707 109.2385 110.9774 114.8266 118.7339 119.8716 121.3769 111.9323 108.2093 112.1605 108.1719 107.7271 108.519 109.3064 111.1913 107.6869 108.2102 109.5325 110.8961 111.0674 110.0195 111.2354 108.2296 107.9792 108.203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 6 6 7 7 17 17 6 6 6 7 7 7 12 12 12 14 14 15 15 10 10 15 15 10 10 10 14 14 14 14 14 11 11 8 8 16 16 8 8 11 11 9 9 10 10 2 2 18 18 2 2 13 13 8 8 8 9 9 9 8 8 8 23 23 23 24 24 24 10 10 25 25 2 2 2 3 3 3 4 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 10 10 10 10 14 14 14 14 15 15 15 15 15 15 11 11 14 14 11 11 11 11 16 16 16 16 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 18 18 18 18 20 20 20 20 20 20 20 20 13 18 13 18 13 18 3 4 20 3 4 20 3 4 20 11 16 11 16 9 19 9 19 21 23 24 21 23 24 10 13 8 19 9 13 9 13 18 25 18 25 12 22 12 22 11 22 11 22 16 26 16 26 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 12 26 12 26 1 5 30 1 5 30 1 5 23.1732 -154.6359 160.8877 -16.9213 -91.5785 90.6125 -148.5765 -32.2889 92.6643 80.3413 -163.3712 -38.4179 -32.7187 83.5689 -151.4779 0.5453 179.4052 177.443 -3.6971 -0.4906 -179.9723 -177.3264 3.1919 -79.583 42.9254 158.2431 96.6894 -140.8022 -25.4846 0.1593 -179.6359 0.2007 179.672 -0.4495 179.3681 -179.4419 0.3758 -179.2577 0.6385 -0.5676 179.3285 179.9944 1.3801 0.2164 -178.3979 -178.2348 0.3733 -0.6404 177.9677 178.0534 -0.4428 0.4553 -178.0409 63.9893 -176.9075 -57.2367 -115.4287 3.6744 123.3452 -60.827 179.3615 59.4755 177.9893 58.1779 -61.7081 59.9871 -59.8243 -179.7104 0.1689 178.6415 -179.7296 -1.2569 173.768 -66.1765 53.979 58.8909 178.9465 -60.8981 -65.5948 54.4608 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 0 328.6538095999998 AuxInfo=1/0/N:21,19,15,18,16,13,14,12,11,10,20,17,1,5,3,4,9,8,6,7,2/E:(15,16)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.2,19.1,20.1/rA:33ClSFFFO1O1NN2C3C3C3C3C3CC3CC3CCCHHHHHHHHHHHH/rB:;;;;s2;s2;;;s8;s9s10;s2;s11s12;s8s9;s8;s10;s2s3s4;s12s16;s14;s1s5s17;s15;s13;s15;s15;s16;s18;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.421233 0.000000 2.933219 2.622034 0.000000 2.908633 2.625654 2.105514 0.000000 2.573448 3.142773 3.516071 2.833083 0.000000 4.931626 1.437810 3.751608 2.903203 3.101660 0.000000 4.711840 1.447836 3.061896 3.738772 3.416279 2.510843 0.000000 8.896665 5.856906 6.102903 6.520889 8.726076 6.468710 6.544713 0.000000 8.246891 5.238891 5.846846 5.489089 7.818487 5.385547 6.331680 2.299236 0.000000 7.673690 4.487865 4.850907 5.351507 7.398366 5.200771 5.148770 1.400761 2.335954 0.000000 7.210863 3.975045 4.652402 4.568583 6.734294 4.350852 4.976561 2.269058 1.413893 1.444941 0.000000 5.457253 1.713311 2.918577 3.209810 4.710611 2.598256 2.604296 4.144887 3.754667 2.775491 2.388655 0.000000 6.122304 2.690998 3.769851 3.433469 5.392529 2.969914 3.861580 3.597847 2.550632 2.467744 1.399575 1.392383 0.000000 9.148031 6.176068 6.564392 6.529988 8.889665 6.506783 7.107533 1.441111 1.339034 2.279217 2.205815 4.545464 3.578665 0.000000 9.881184 7.001471 7.016138 7.723167 9.882033 7.755755 7.497537 1.476375 3.720190 2.561498 3.707504 5.302709 4.972574 2.614011 0.000000 7.165603 3.999085 4.251398 5.232132 6.922350 5.010537 4.300464 2.574883 3.666671 1.407228 2.485696 2.450033 2.882247 3.673894 3.229951 0.000000 2.680795 1.849082 1.353012 1.348075 2.355063 2.642579 2.578027 6.565809 5.911473 5.259724 4.749585 2.809979 3.567857 6.841005 7.657345 4.797556 0.000000 6.059821 2.696211 3.239150 4.247470 5.615723 3.844756 2.927995 3.748580 4.182664 2.381715 2.788478 1.419042 2.455867 4.579916 4.589040 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5.995598 4.989720 1.496857 3.122550 5.052221 8.513268 6.074947 0.000000 1.867977 2.962987 2.420296 2.460407 1.422107 3.769321 3.087701 8.206503 7.677394 6.870239 6.483436 4.380132 5.271184 8.575217 9.215722 6.225580 1.525943 4.927796 10.005562 0.000000 10.030535 7.616808 7.002996 8.324877 10.322966 8.587858 8.138344 2.514450 4.541953 3.328542 4.459528 5.809944 5.637749 3.499668 1.543672 3.736684 8.014201 5.059815 3.918277 9.295420 0.000000 6.633257 2.944467 4.237226 3.605689 5.483773 2.695686 4.457878 4.451351 2.894659 3.477677 2.196620 2.194011 1.093771 4.134445 5.886699 4.008019 3.898841 3.497589 5.412109 5.284595 6.564417 0.000000 10.280124 7.037079 7.194787 8.459436 10.075107 7.931070 7.359408 2.100801 4.345593 2.755548 4.061782 5.239477 5.190231 3.371189 1.105494 2.988389 7.979441 4.373953 4.032438 9.195548 2.190906 6.177611 0.000000 11.216621 7.990399 8.101697 9.071684 11.015971 8.662688 8.593951 2.096472 4.007361 3.395506 4.314641 6.120479 5.671080 2.714843 1.103204 4.209729 8.844382 5.570393 2.710042 10.196763 2.187266 6.492077 1.774273 0.000000 7.974486 4.994277 5.004111 6.579691 7.839539 6.213204 5.063121 2.938643 4.541409 2.202409 3.506028 3.429128 4.009028 4.245695 3.052122 1.094316 5.827208 2.176516 5.495883 6.873137 3.423257 5.102185 2.564351 4.090328 0.000000 5.951740 2.905044 3.336166 4.905700 5.517481 4.381479 2.594935 4.721973 5.321214 3.417238 3.930281 2.178590 3.476918 5.650016 5.363224 2.187550 3.843343 1.094137 7.112839 4.618818 5.719375 4.369973 4.990638 6.373688 2.530624 0.000000 11.816982 8.292203 8.794760 9.150758 11.284268 8.508379 9.236316 2.927743 3.226571 4.143313 4.246741 6.524821 5.590722 2.168386 3.199648 5.413265 9.247596 6.504461 1.106411 10.709213 4.240299 6.048544 3.931201 2.495675 5.744977 7.501818 0.000000 11.187464 7.964143 8.329596 8.330422 10.690242 7.998979 9.158657 3.433665 2.606820 4.364925 3.955276 6.328078 5.154417 2.116442 4.187855 5.768916 8.681572 6.632475 1.099901 10.194265 4.918722 5.357316 5.083691 3.807197 6.344257 7.707878 1.786891 0.000000 11.244628 8.336687 8.268309 8.714251 11.094983 8.704665 9.359988 2.887928 3.270651 4.126500 4.271332 6.545645 5.629252 2.170657 3.079055 5.390506 8.894435 6.501412 1.105700 10.385612 3.463340 6.113535 4.120749 2.627129 5.703726 7.500018 1.786534 1.790226 0.000000 2.438866 3.051476 2.710216 3.392207 2.068477 4.116147 2.587204 8.257101 7.989185 6.889525 6.697411 4.437762 5.545203 8.785188 9.156141 6.048180 2.176252 4.716673 10.253928 1.100056 9.252048 5.724346 9.009405 10.170404 6.566554 4.179649 10.883576 10.543708 10.634688 0.000000 10.173831 7.960803 7.197091 8.333749 10.551290 8.829472 8.659532 2.802568 4.410403 3.726376 4.580197 6.163340 5.796189 3.374057 2.197051 4.382927 8.196924 5.618545 3.544790 9.544065 1.104025 6.609607 3.111869 2.542952 4.274817 6.369294 4.054527 4.433140 2.857631 9.620378 0.000000 10.885586 8.555847 7.901407 9.344065 11.256819 9.582231 8.951103 3.458969 5.571756 4.303327 5.505532 6.769808 6.679294 4.448671 2.184150 4.553336 8.964331 5.896557 4.667425 10.187194 1.104590 7.629601 2.519335 2.526374 4.027203 6.444649 4.812333 5.704571 4.119912 10.073424 1.789405 0.000000 9.098432 6.976980 6.124836 7.631623 9.535361 8.088706 7.410913 2.794815 4.705240 3.133562 4.322391 5.263552 5.303029 3.912748 2.199030 3.203741 7.223855 4.409256 4.634087 8.435112 1.103838 6.278160 2.559774 3.110006 2.828524 4.959783 5.070998 5.565329 4.272066 8.353705 1.785964 1.788953 0.000000 0.5638288 0.1134554 0.1091350 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= 232 233 233 233 233 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 12561 NPrTT= 63310 LenC2= 10191 LenP2D= 31568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.06D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 229 229 230 230 230 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1879.84607382306 -1879.51046176293 0.335612060128 -1880.30861397146 -0.798152208527 -1880.37985484842 -0.071240876962 -1880.45071471516 -0.070859866740 -1880.46850047048 -0.017785755316 -1880.47043222879 -0.001931758311 -1880.47065348705 -0.000221258257 -1880.47070164527 -0.000048158225 -1880.47070421001 -0.000002564735 -1880.47079986392 -0.000095653915 -1880.47079962894 0.000000234983 -1880.47080038002 -0.000000751078 -1880.47080061650 -0.000000236485 -1880.47080067347 -0.000000056973 -1880.47080067603 -0.000000002553 -1880.47080067612 -0.000000000089 -1880.47080067621 -0.000000000092 -1880.47080067615 0.000000000061 -1880.47080068 19 1.875841418875e+03 -8.630049966690e+03 2.777305312558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326616. IVT= 209116 IEndB= 209116 NGot= 939524096 MDV= 447103981 LenX= 447103981 LenY= 447041040 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.71003139e+00 -1.93632645e+00 6.09038613e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 16 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.014968472 -0.009668576 0.031467925 0.057404873 -0.028799210 0.087522572 0.027110727 -0.059398257 0.010736869 0.005442980 0.057355011 0.026421516 -0.023761235 0.041265390 -0.021951366 -0.041368678 0.192954395 -0.043395905 -0.063748413 -0.145053502 -0.110491638 -0.002988125 0.008878406 0.001401909 -0.003818232 0.004791387 0.001357190 0.003574911 0.009067332 0.002013299 0.014732478 -0.004811920 0.000895307 0.062977255 -0.016661956 0.009765748 0.001289155 0.018254416 0.006024314 -0.014478492 -0.016519242 -0.009118814 0.003303760 0.002766268 -0.009191869 0.016173723 0.001190730 0.002747902 -0.035348839 -0.010325259 0.016597071 -0.019045675 -0.009948596 -0.005212817 0.008713778 0.011954737 0.005449550 0.013082292 -0.036241027 -0.019097072 -0.000403913 -0.005618698 0.007021433 -0.000686189 -0.001761444 -0.000680181 0.000688287 0.004861097 0.004256826 -0.006547556 -0.001657465 0.000770527 0.000301886 -0.006059465 -0.001744726 -0.000131923 0.001870439 0.000463559 0.002814423 -0.001715545 -0.002347973 -0.003285892 -0.004242930 -0.002158422 0.002092455 -0.003131378 0.001453803 0.009061178 0.006850634 0.009106533 0.001667085 0.004096771 0.002307490 0.003953987 -0.003372820 -0.001226904 -0.003803594 -0.001169725 -0.001163657 0.192954395 0.033826545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1880.56792681025 -1880.56795493774 -0.000028127486 -1880.56795302695 0.000001910788 -1880.56795511265 -0.000002085705 -1880.56795544477 -0.000000332117 -1880.56795550959 -0.000000064819 -1880.56795551269 -0.000000003099 -1880.56795551291 -0.000000000216 -1880.56795551307 -0.000000000165 -1880.56795551303 0.000000000039 -1880.56795551 10 1.873686553618e+03 -8.469234178405e+03 2.698671132500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326616. IVT= 209116 IEndB= 209116 NGot= 939524096 MDV= 447103981 LenX= 447103981 LenY= 447041040 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.728163 -88.301749 -24.334171 -24.332949 -24.305644 -18.783037 -18.780078 -14.082411 -14.009311 -10.121272 -10.074615 -9.995437 -9.978065 -9.974214 -9.971804 -9.958448 -9.946613 -9.945775 -9.945733 -9.926635 -9.923407 -9.206768 -7.894440 -7.033251 -7.018766 -7.018081 -5.914545 -5.912222 -5.911292 -1.194052 -1.142238 -1.134346 -0.980961 -0.965117 -0.894548 -0.846868 -0.813024 -0.811871 -0.743763 -0.725039 -0.722792 -0.712045 -0.684806 -0.648133 -0.620189 -0.601959 -0.581652 -0.571349 -0.542793 -0.536029 -0.520661 -0.519119 -0.497138 -0.481335 -0.478839 -0.460166 -0.449056 -0.444638 -0.437357 -0.433278 -0.421617 -0.408268 -0.407693 -0.398314 -0.395720 -0.392464 -0.390893 -0.387081 -0.381410 -0.379523 -0.372056 -0.369046 -0.350563 -0.349813 -0.345815 -0.342917 -0.328127 -0.296443 -0.293861 -0.290627 -0.265354 -0.258053 -0.253624 -0.248146 -0.239498 -0.238606 -0.230244 -0.122668 -0.091426 -0.078595 -0.055086 -0.044323 -0.029760 -0.016705 -0.007484 0.004860 0.031981 0.045708 0.061179 0.071894 0.080533 0.086744 0.088485 0.091717 0.099187 0.108701 0.114749 0.123510 0.131917 0.133641 0.142907 0.147270 0.149303 0.152712 0.162811 0.176388 0.182583 0.195179 0.206311 0.215112 0.219138 0.228076 0.228899 0.247005 0.253345 0.264168 0.273240 0.278293 0.284151 0.286008 0.296272 0.300536 0.303840 0.308939 0.313092 0.320825 0.326845 0.335360 0.343484 0.349770 0.358015 0.371012 0.376946 0.384893 0.393555 0.398859 0.405252 0.409822 0.423821 0.432532 0.442366 0.462618 0.482443 0.498634 0.507771 0.522175 0.540233 0.553202 0.556723 0.581794 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0.00358 0.00095 -0.00138 -0.02776 -0.00168 -0.00474 -0.01072 -0.00897 0.00356 -0.10366 -0.08041 0.02350 -0.13682 -0.01710 0.01285 0.06012 0.01263 -0.00118 0.00641 -0.00050 -0.00239 0.00036 -0.00141 -0.00047 -0.00562 -0.00052 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S 0.74387 1.22397 0.97476 1.01116 1.09647 0.91451 1.79797 1.80129 1.78736 0.22785 0.22741 0.22858 0.86058 0.90485 0.72670 0.87989 0.93011 0.63652 0.74106 1.22733 0.97832 1.00478 1.13220 0.64161 1.79781 1.79605 1.79725 0.20944 0.20782 0.20998 0.70675 0.70336 0.69265 0.52699 0.24995 0.51047 1.13104 0.86123 1.03152 0.91633 1.31163 1.25205 1.33883 0.42988 0.41243 0.45527 1.13105 0.86122 1.03387 0.91219 1.41486 1.18837 1.30014 0.48275 0.36358 0.42227 1.13105 0.86127 1.03024 0.92338 1.31190 1.23513 1.35189 0.44804 0.39542 0.44943 1.13290 0.85884 0.98549 1.01722 1.24274 0.82555 1.17926 0.48941 0.28492 0.47283 1.13287 0.85890 0.97931 1.01790 1.19899 0.95721 1.10084 0.48598 0.37160 0.43797 1.15920 0.83096 0.82567 0.73296 0.97792 0.98390 1.12301 0.08823 0.10382 0.39297 1.15984 0.83021 0.89165 0.77324 0.89565 1.11242 0.89560 -0.06214 0.29160 0.28160 1.17431 0.81393 0.76200 0.31678 0.82106 0.94873 0.83214 -0.07913 -0.08644 0.18125 1.17432 0.81391 0.76153 0.39945 0.91502 0.86207 0.82661 -0.07612 0.08296 0.21060 1.17442 0.81389 0.74664 0.59148 0.76149 0.94097 0.87481 -0.03235 -0.02386 0.23930 1.17435 0.81398 0.75177 0.57657 0.90974 0.94860 0.76358 0.05952 0.15974 0.17914 1.17447 0.81409 0.78140 0.28527 0.92697 0.79482 0.80435 -0.04086 0.07104 0.18147 1.17430 0.81429 0.73422 0.64686 0.87045 0.84234 0.92818 0.14543 0.09597 0.12639 1.17432 0.81409 0.74652 0.54390 0.90517 0.92495 0.80210 0.05169 0.14702 0.23025 1.17487 0.81375 0.79211 0.46458 0.85344 0.66986 0.78998 0.03722 0.04162 0.13335 1.17437 0.81405 0.75199 0.55582 0.91904 0.91369 0.78247 0.03589 0.07558 0.21536 1.17414 0.81435 0.72338 0.71343 0.88060 0.94554 0.92584 0.16715 0.24574 0.19291 1.17463 0.81398 0.76085 0.69848 0.78577 0.84505 0.83531 0.05029 0.14381 0.11831 1.17424 0.81439 0.72640 0.68251 0.93375 0.90514 0.87260 0.22385 0.18673 0.13337 0.50265 0.18928 0.51314 0.25658 0.51483 0.24845 0.51261 0.23869 0.50649 0.20934 0.50529 0.25434 0.50396 0.21528 0.50640 0.25829 0.49914 0.18344 0.50907 0.26290 0.50813 0.26292 0.50955 0.25234 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 33 Cl S F F F O O N N C C C C C C C C C C C C H H H H H H H H H H H H 0.026135 0.866169 -0.140210 -0.110284 -0.137759 -0.489169 -0.541579 -0.218662 -0.069665 0.315357 0.029645 -0.086802 -0.336987 0.206980 -0.378423 -0.340021 0.229202 -0.238243 -0.783082 -0.226489 -0.652975 0.308063 0.230281 0.236716 0.248701 0.284170 0.240364 0.280757 0.235306 0.317420 0.228029 0.228950 0.238105 0.00000 3.85575412e+00 -2.04416724e+00 7.40949201e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.8003 -5.1958 1.8833 11.2512 -116.2886 -138.2679 -146.1601 -0.5283 -3.8875 2.8542 17.2836 -4.6957 -12.5879 -0.5283 -3.8875 2.8542 386.7659 -21.0399 0.1298 64.1353 -49.1686 21.1562 72.4756 3.4508 -3.4149 -2.7588 -9392.3482 -1311.0896 -1144.2423 -23.1717 193.0011 -165.7542 130.3025 96.4254 88.5508 -1834.3507 -1912.8499 -422.1790 60.3248 30.7078 -49.3195 0 -1880.5679555 6.041E-9 1.073E-4 12.8499386,-3.4911456,-9.358793,-0.3927523,-2.8902942,2.1220365 C01 [X(C12H12Cl1F3N2O2S1)] 3.8557541 -2.0441672 0.7409492 @ 0.000003743 0.000036081 -0.000010646 0.000206871 0.000437120 -0.000325235 0.000064467 0.000045399 0.000170785 0.000071473 0.000122253 0.000256844 -0.000050129 0.000051647 -0.000019830 0.000024317 -0.000489867 0.000130389 0.000041685 0.000076115 0.000092020 0.000006945 -0.000022203 -0.000012793 0.000097128 0.000042243 -0.000059987 0.000020456 -0.000021495 -0.000063569 -0.000224790 -0.000085482 0.000049880 -0.000202136 -0.000048026 -0.000133291 0.000107960 0.000006641 0.000045067 0.000017614 0.000014804 0.000041789 -0.000016562 0.000032317 -0.000024493 0.000000407 0.000025838 0.000005451 -0.000276330 -0.000199013 -0.000244308 0.000064019 0.000046286 0.000023718 0.000063979 0.000049999 0.000006680 0.000125896 -0.000082263 0.000061216 -0.000018892 -0.000021095 0.000067507 -0.000014442 -0.000001878 -0.000003904 -0.000010025 -0.000029238 -0.000011733 0.000034153 0.000007988 0.000021419 -0.000026627 0.000018727 0.000006019 -0.000009511 -0.000007634 0.000005587 -0.000028038 -0.000022750 0.000015065 -0.000006861 0.000004235 -0.000011152 -0.000023143 0.000015553 0.000001267 -0.000059541 -0.000033734 -0.000042346 -0.000009063 -0.000011054 -0.000027545 -0.000009630 0.000026998 -0.000007596 0.000034606 0.000015487 -0.000002275 328.6538095999998 AuxInfo=1/0/N:21,19,15,18,16,13,14,12,11,10,20,17,1,5,3,4,9,8,6,7,2/E:(15,16)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.2,19.1,20.1/rA:33ClSFFFO1O1NN2C3C3C3C3C3CC3CC3CCCHHHHHHHHHHHH/rB:;;;;s2;s2;;;s8;s9s10;s2;s11s12;s8s9;s8;s10;s2s3s4;s12s16;s14;s1s5s17;s15;s13;s15;s15;s16;s18;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000285766 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H12ClF3N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.6538095999998 0 1 AuxInfo=1/0/N:21,19,15,18,16,13,14,12,11,10,20,17,1,5,3,4,9,8,6,7,2/E:(15,16)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.2,19.1,20.1/rA:33ClSFFFO1O1NN2C3C3C3C3C3CC3CC3CCCHHHHHHHHHHHH/rB:;;;;s2;s2;;;s8;s9s10;s2;s11s12;s8s9;s8;s10;s2s3s4;s12s16;s14;s1s5s17;s15;s13;s15;s15;s16;s18;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31449.inp" -scrdir="/scratch/" chk=000285766-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 000285766 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 35 32 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000412 0.000104 0.088721 0.024368 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.392872e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2016.3086035585 250 576 250 87 87 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 33 33 33 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 0 328.6538095999998 AuxInfo=1/0/N:21,19,15,18,16,13,14,12,11,10,20,17,1,5,3,4,9,8,6,7,2/E:(15,16)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.2,19.1,20.1/rA:33ClSFFFO1O1NN2C3C3C3C3C3CC3CC3CCCHHHHHHHHHHHH/rB:;;;;s2;s2;;;s8;s9s10;s2;s11s12;s8s9;s8;s10;s2s3s4;s12s16;s14;s1s5s17;s15;s13;s15;s15;s16;s18;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.703034 0.000000 3.117690 2.813080 0.000000 3.251774 2.848964 2.285446 0.000000 2.695976 3.253608 3.638969 2.822554 0.000000 5.476861 1.624644 4.074870 3.130957 3.450939 0.000000 4.848333 1.637592 3.389026 4.067062 3.472684 2.872516 0.000000 9.285743 5.977232 6.180665 7.006239 8.971454 6.629862 6.738645 0.000000 8.812047 5.359375 5.937494 5.975255 8.165488 5.494350 6.569949 2.295565 0.000000 8.038578 4.610551 4.945267 5.829853 7.629235 5.382204 5.347578 1.398805 2.339759 0.000000 7.706503 4.107354 4.759342 5.061692 7.046418 4.507501 5.218621 2.255474 1.409306 1.441785 0.000000 5.837908 1.876753 3.063679 3.644850 4.973232 2.861959 2.865617 4.103556 3.742546 2.734602 2.377640 0.000000 6.622173 2.809990 3.883352 3.886101 5.706867 3.121272 4.113557 3.595419 2.551448 2.471268 1.410389 1.402892 0.000000 9.649745 6.290245 6.639192 7.024587 9.197065 6.629771 7.314815 1.414949 1.345971 2.261532 2.188271 4.508227 3.573208 0.000000 10.209413 7.119565 7.097739 8.212519 10.093164 7.927684 7.663240 1.474942 3.715762 2.557407 3.694442 5.256111 4.970726 2.589045 0.000000 7.417314 4.138260 4.373420 5.692368 7.100156 5.250418 4.484177 2.568149 3.682415 1.411928 2.505962 2.430422 2.914746 3.656836 3.209418 0.000000 2.806885 2.097892 1.410178 1.392915 2.388974 3.022304 2.909819 6.816871 6.188585 5.518466 5.037697 3.121686 3.857613 7.102749 7.899400 5.056296 0.000000 6.264099 2.818193 3.364079 4.654433 5.754823 4.098733 3.095712 3.768977 4.227395 2.407261 2.837733 1.416200 2.509160 4.596773 4.595502 1.408395 3.852831 0.000000 11.012806 7.752211 8.034275 8.329549 10.608180 7.987596 8.805040 2.558168 2.518166 3.699106 3.646319 5.995598 4.989719 1.496857 3.122550 5.052221 8.513267 6.074946 0.000000 1.867977 2.962987 2.420296 2.460407 1.422107 3.769320 3.087701 8.206502 7.677394 6.870238 6.483436 4.380131 5.271183 8.575216 9.215721 6.225580 1.525943 4.927796 10.005561 0.000000 10.030535 7.616808 7.002996 8.324876 10.322965 8.587858 8.138344 2.514449 4.541952 3.328542 4.459527 5.809944 5.637748 3.499667 1.543672 3.736684 8.014201 5.059815 3.918276 9.295420 0.000000 6.633258 2.944467 4.237226 3.605689 5.483773 2.695686 4.457878 4.451351 2.894660 3.477676 2.196620 2.194011 1.093770 4.134445 5.886699 4.008019 3.898841 3.497589 5.412109 5.284594 6.564417 0.000000 10.280124 7.037079 7.194787 8.459435 10.075106 7.931070 7.359408 2.100801 4.345593 2.755548 4.061781 5.239477 5.190231 3.371189 1.105493 2.988388 7.979440 4.373953 4.032438 9.195547 2.190906 6.177611 0.000000 11.216622 7.990400 8.101697 9.071684 11.015970 8.662689 8.593951 2.096472 4.007361 3.395506 4.314641 6.120479 5.671080 2.714843 1.103204 4.209728 8.844381 5.570393 2.710042 10.196763 2.187265 6.492077 1.774273 0.000000 7.974486 4.994277 5.004111 6.579691 7.839539 6.213203 5.063121 2.938643 4.541409 2.202409 3.506028 3.429128 4.009028 4.245694 3.052122 1.094315 5.827207 2.176516 5.495883 6.873137 3.423258 5.102184 2.564351 4.090328 0.000000 5.951740 2.905044 3.336166 4.905700 5.517481 4.381479 2.594935 4.721973 5.321214 3.417237 3.930281 2.178590 3.476918 5.650016 5.363224 2.187550 3.843342 1.094136 7.112838 4.618818 5.719375 4.369972 4.990637 6.373688 2.530623 0.000000 11.816982 8.292202 8.794760 9.150758 11.284268 8.508379 9.236315 2.927743 3.226570 4.143313 4.246740 6.524821 5.590722 2.168386 3.199648 5.413265 9.247595 6.504461 1.106410 10.709212 4.240299 6.048544 3.931201 2.495676 5.744977 7.501817 0.000000 11.187465 7.964143 8.329596 8.330422 10.690242 7.998979 9.158657 3.433664 2.606820 4.364925 3.955276 6.328078 5.154416 2.116442 4.187855 5.768916 8.681572 6.632475 1.099901 10.194264 4.918721 5.357316 5.083691 3.807197 6.344257 7.707878 1.786890 0.000000 11.244628 8.336687 8.268309 8.714251 11.094982 8.704665 9.359988 2.887927 3.270650 4.126500 4.271331 6.545645 5.629252 2.170656 3.079055 5.390505 8.894434 6.501411 1.105701 10.385612 3.463339 6.113535 4.120749 2.627128 5.703726 7.500018 1.786533 1.790226 0.000000 2.438866 3.051475 2.710216 3.392207 2.068477 4.116146 2.587203 8.257101 7.989185 6.889524 6.697411 4.437761 5.545203 8.785187 9.156141 6.048180 2.176251 4.716672 10.253928 1.100057 9.252048 5.724345 9.009405 10.170404 6.566553 4.179648 10.883575 10.543708 10.634687 0.000000 10.173831 7.960803 7.197091 8.333749 10.551290 8.829472 8.659532 2.802568 4.410403 3.726376 4.580197 6.163340 5.796190 3.374057 2.197052 4.382927 8.196924 5.618545 3.544791 9.544065 1.104025 6.609608 3.111869 2.542952 4.274817 6.369294 4.054528 4.433140 2.857631 9.620378 0.000000 10.885586 8.555847 7.901407 9.344064 11.256819 9.582231 8.951102 3.458969 5.571756 4.303327 5.505532 6.769808 6.679294 4.448671 2.184150 4.553335 8.964330 5.896557 4.667426 10.187194 1.104591 7.629601 2.519335 2.526374 4.027204 6.444649 4.812334 5.704571 4.119912 10.073424 1.789405 0.000000 9.098432 6.976981 6.124836 7.631623 9.535361 8.088707 7.410913 2.794815 4.705240 3.133562 4.322391 5.263553 5.303029 3.912748 2.199031 3.203741 7.223854 4.409256 4.634087 8.435112 1.103838 6.278160 2.559774 3.110006 2.828525 4.959783 5.070998 5.565329 4.272066 8.353705 1.785964 1.788952 0.000000 C12H12ClF3N2O2S 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 0 328.6538095999998 AuxInfo=1/0/N:21,19,15,18,16,13,14,12,11,10,20,17,1,5,3,4,9,8,6,7,2/E:(15,16)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.2,19.1,20.1/rA:33ClSFFFO1O1NN2C3C3C3C3C3CC3CC3CCCHHHHHHHHHHHH/rB:;;;;s2;s2;;;s8;s9s10;s2;s11s12;s8s9;s8;s10;s2s3s4;s12s16;s14;s1s5s17;s15;s13;s15;s15;s16;s18;s19;s19;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5638289 0.1134554 0.1091350 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= 12561 NPrTT= 63310 LenC2= 10191 LenP2D= 31568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.06D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 229 230 230 231 232 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1879.87557218606 -1877.61940463957 2.256167546498 -1877.46266039557 0.156744243994 -1876.33881017350 1.123850222076 -1880.34677790110 -4.007967727605 -1880.41489326772 -0.068115366618 -1880.51586032817 -0.100967060455 -1880.54802885967 -0.032168531494 -1880.56622670676 -0.018197847092 -1880.56679557302 -0.000568866264 -1880.56747246668 -0.000676893658 -1880.56769843189 -0.000225965208 -1880.56776046664 -0.000062034745 -1880.56776672459 -0.000006257957 -1880.56776901992 -0.000002295332 -1880.56800121358 -0.000232193654 -1880.56800128300 -0.000000069420 -1880.56800100049 0.000000282511 -1880.56800155215 -0.000000551665 -1880.56800163698 -0.000000084824 -1880.56800164283 -0.000000005851 -1880.56800164333 -0.000000000499 -1880.56800164328 0.000000000048 -1880.56800164333 -0.000000000046 -1880.56800164 24 1.873686389472e+03 -8.469233977677e+03 2.698670983004e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327024. IVT= 209524 IEndB= 209524 NGot= 939524096 MDV= 447103573 LenX= 447103573 LenY= 447040632 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= 31375 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500127556. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 5.61D+02 1.16D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 2.97D+02 3.45D+00. 99 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 1.20D+00 1.40D-01. 99 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 1.83D-03 6.63D-03. 84 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 5.37D-07 6.08D-05. 17 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 7.09D-11 8.89D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.28D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 500 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.748 -0.881 164.191 -12.175 14.933 150.432 467.875 -0.058 380.463 -30.961 67.942 347.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2663.700S 2018-03-28T16:09:12.000+02:00 -100.72817 -88.30176 -24.33417 -24.33295 -24.30564 -18.78306 -18.78007 -14.08240 -14.00931 -10.12128 -10.07461 -9.99544 -9.97806 -9.97422 -9.97180 -9.95845 -9.94662 -9.94577 -9.94574 -9.92664 -9.92340 -9.20677 -7.89444 -7.03326 -7.01877 -7.01809 -5.91455 -5.91223 -5.91130 -1.19405 -1.14224 -1.13435 -0.98097 -0.96512 -0.89455 -0.84687 -0.81303 -0.81187 -0.74376 -0.72504 -0.72279 -0.71205 -0.68481 -0.64813 -0.62019 -0.60196 -0.58165 -0.57135 -0.54279 -0.53603 -0.52066 -0.51912 -0.49714 -0.48134 -0.47884 -0.46017 -0.44905 -0.44464 -0.43735 -0.43328 -0.42162 -0.40827 -0.40770 -0.39831 -0.39572 -0.39247 -0.39090 -0.38708 -0.38141 -0.37952 -0.37206 -0.36905 -0.35056 -0.34981 -0.34581 -0.34292 -0.32813 -0.29645 -0.29386 -0.29063 -0.26536 -0.25806 -0.25363 -0.24815 -0.23950 -0.23860 -0.23024 -0.12267 -0.09143 -0.07860 -0.05509 -0.04433 -0.02976 -0.01670 -0.00749 0.00484 0.03198 0.04571 0.06119 0.07190 0.08053 0.08675 0.08849 0.09172 0.09919 0.10871 0.11476 0.12350 0.13190 0.13364 0.14291 0.14727 0.14931 0.15271 0.16282 0.17639 0.18259 0.19518 0.20632 0.21512 0.21916 0.22807 0.22892 0.24702 0.25334 0.26415 0.27323 0.27830 0.28415 0.28598 0.29627 0.30056 0.30387 0.30894 0.31310 0.32084 0.32685 0.33536 0.34348 0.34978 0.35804 0.37102 0.37696 0.38486 0.39352 0.39887 0.40523 0.40980 0.42384 0.43251 0.44236 0.46263 0.48243 0.49865 0.50776 0.52217 0.54024 0.55320 0.55673 0.58180 0.58906 0.59613 0.60995 0.61712 0.63085 0.64567 0.65188 0.66816 0.67001 0.67423 0.68488 0.69185 0.71423 0.72741 0.75558 0.76918 0.78960 0.79334 0.80310 0.81287 0.82882 0.85407 0.86213 0.87606 0.88958 0.90136 0.90199 0.92579 0.94011 0.95700 0.96870 0.97198 0.97386 0.99585 1.00404 1.01921 1.02936 1.03781 1.05224 1.05732 1.07347 1.08074 1.08526 1.09597 1.10811 1.11649 1.13794 1.15709 1.18173 1.19915 1.25416 1.28789 1.33723 1.40836 1.41758 1.44656 1.49456 1.50761 1.82295 1.86752 1.95352 5.07087 5.12140 5.15164 5.86229 5.87324 5.88919 7.39998 8.66182 22.26257 22.29157 22.44000 22.45909 22.48226 22.52857 22.55578 22.58966 22.60183 22.62207 22.69806 22.75185 31.49241 31.54669 41.41464 41.42428 52.90429 52.91263 52.94487 191.65190 217.53869 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 33 Cl S F F F O O N N C C C C C C C C C C C C H H H H H H H H H H H H 0.026087 0.866050 -0.140188 -0.110270 -0.137768 -0.489123 -0.541578 -0.218779 -0.069720 0.315365 0.029734 -0.086601 -0.336962 0.206930 -0.378197 -0.339976 0.229134 -0.238457 -0.783105 -0.226440 -0.653048 0.308101 0.230220 0.236688 0.248721 0.284178 0.240380 0.280766 0.235346 0.317417 0.228045 0.228955 0.238094 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 Cl S F F F O O N N C C C C C C C C C C C C 0.026087 0.866050 -0.140188 -0.110270 -0.137768 -0.489123 -0.541578 -0.218779 -0.069720 0.315365 0.029734 -0.086601 -0.028860 0.206930 0.088712 -0.091255 0.229134 0.045721 -0.026613 0.090977 0.042046 0.00000 3.77235992e+00 2.27504255e+00 4.32205552e-01 2.93748318e+02 -8.81114400e-01 1.64191352e+02 -1.21748831e+01 1.49332415e+01 1.50432350e+02 -6.0032 0.0009 0.0014 0.0017 1.8232 7.0946 20.7305 22.2157 27.9859 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5778 22.2015 27.9132 46.5952 49.4986 77.4709 102.6425 106.9145 114.4148 149.6051 151.0324 159.8284 169.3327 191.2771 208.3671 215.8300 226.1021 233.3756 267.5269 281.8101 290.3301 321.9634 327.9525 353.5354 392.7807 416.4357 421.2792 442.3548 451.1439 512.5932 533.4798 550.0185 589.4917 607.5450 661.6307 668.4450 675.2454 706.3423 721.1875 768.9115 775.0862 794.4374 815.2122 841.9243 868.5553 887.0625 909.4733 944.7364 951.0186 961.3821 990.3856 995.8138 1029.9068 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