Gaussian 09 GINC-KIMIK2019 CBGUSER 000246417 EM64L-G09RevD.01 29-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 331.52156099999985 0 1 AuxInfo=1/0/N:10,16,17,14,15,11,12,8,9,18,13,1,2,3,7,6,5,4/E:(2,3)(4,5)(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,16.1,17.4/rA:33ClClClSP4O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s7;s7;s5;s1s8;s2s9;s4;s13;s13;s14;s15;s3s16s17;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28117.inp" -scrdir="/scratch/" chk=000246417.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 000246417 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 35 35 32 31 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 3 3 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 1 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 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 1 2 3 4 4 5 5 5 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 11 12 18 5 13 6 7 10 8 9 11 19 20 12 21 22 23 24 25 26 27 28 29 14 15 16 30 17 31 18 32 18 33 1.7887 1.7887 1.723 2.1026 1.7706 1.491 1.7681 1.8584 1.4951 1.488 1.5328 1.1154 1.1174 1.5346 1.1187 1.1166 1.0997 1.0977 1.1004 1.1136 1.1049 1.1092 1.1071 1.3958 1.3976 1.3982 1.0999 1.3981 1.0923 1.398 1.0904 1.3985 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 6 6 7 5 5 8 7 7 7 11 11 19 7 7 7 12 12 21 5 5 5 23 23 24 1 1 1 8 8 26 2 2 2 9 9 28 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 3 3 16 4 5 5 5 5 5 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 6 7 10 7 10 10 8 9 9 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 16 17 17 102.6986 110.4742 103.2689 105.7588 114.6252 116.8032 104.6888 113.7621 114.3026 113.3821 106.7746 112.9457 112.8745 110.0626 109.3878 104.7954 115.324 107.9798 108.9879 109.0825 110.3755 104.513 111.0815 112.5577 110.8927 108.044 106.2841 107.7076 108.3352 108.263 108.0216 111.4336 112.4691 108.1834 107.6009 107.7148 108.0104 114.004 112.3896 106.8879 120.1882 117.9106 121.7816 119.3144 120.7667 119.9187 119.2228 120.8615 119.9145 118.7119 120.6829 120.6046 118.7557 120.6512 120.5927 118.9082 118.8793 122.2126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 5 5 4 4 6 6 10 10 4 4 4 6 6 6 7 7 7 5 5 5 9 9 9 5 5 5 8 8 8 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 4 4 15 15 4 4 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 33 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 13 13 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 7 10 14 15 8 9 8 9 8 9 23 24 25 23 24 25 23 24 25 11 19 20 11 19 20 12 21 22 12 21 22 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 3 17 3 17 3 16 3 16 167.4855 -69.4882 40.2209 80.8459 -103.0595 -62.8674 164.7101 57.3595 -75.063 -173.372 54.2055 173.8622 -64.8323 55.9048 50.5114 171.817 -67.4459 -77.4436 43.862 164.599 134.9838 -103.9055 14.7532 -92.152 28.9587 147.6174 63.1298 -174.6058 -61.6329 -69.4735 52.7908 165.7637 -177.9182 -58.9211 62.7571 59.1543 178.1515 -60.1704 -55.4741 63.523 -174.7988 179.2005 -61.412 60.4164 57.5284 176.9159 -61.2556 -56.7617 62.6259 -175.5457 176.3327 -3.8142 0.3928 -179.7541 -176.29 3.3018 -0.2613 179.3305 -0.2383 -179.9657 179.9074 0.18 -0.0195 179.7443 -179.6153 0.1485 179.9233 -0.0379 -0.3491 179.6898 -179.7931 0.168 0.443 -179.5959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 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= 59071 LenC2= 10548 LenP2D= 31410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.54D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00291 0.00320 0.00359 0.00569 0.00697 0.00939 0.01494 0.01765 0.02079 0.02108 0.02115 0.02115 0.02118 0.02129 0.02157 0.02182 0.02510 0.04803 0.04965 0.05298 0.05440 0.05567 0.05683 0.05695 0.05751 0.05918 0.06125 0.06902 0.07938 0.09164 0.09311 0.10389 0.11599 0.12752 0.13128 0.14705 0.15657 0.15843 0.15901 0.15993 0.16007 0.16030 0.16096 0.16272 0.16330 0.16523 0.16660 0.20554 0.21380 0.21963 0.22139 0.22430 0.22592 0.22887 0.23105 0.24377 0.24684 0.24965 0.25092 0.26688 0.27045 0.27690 0.27914 0.29209 0.29342 0.29609 0.30330 0.31977 0.32054 0.32267 0.32473 0.32704 0.32915 0.32918 0.33098 0.33608 0.33722 0.33832 0.34093 0.34232 0.34598 0.34762 0.34797 0.35390 0.38351 0.41960 0.42501 0.45949 0.46108 0.46401 0.47945 0.52932 RFO step: Lambda=-3.64916646D-07. 1 2 3 0.00283203 0.00000325 0.00000000 0.00000289 0.00000146 0.00000146 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 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 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 3.56841 3.56984 3.43802 4.52926 3.47403 3.02613 3.31538 3.52739 2.80472 2.79570 2.90783 2.08813 2.08589 2.90841 2.09005 2.08487 2.08192 2.07913 2.08035 2.07831 2.08034 2.07776 2.07846 2.67939 2.68051 2.67055 2.06812 2.67006 2.06925 2.66325 2.06697 2.66435 2.06687 1.76752 1.88422 1.92717 1.80500 1.95436 2.03509 1.85183 2.04246 2.16832 2.06152 1.94533 1.89690 1.90055 1.91664 1.91758 1.88571 1.92190 1.91885 1.93917 1.91210 1.91777 1.85284 1.90112 1.94395 1.86645 1.93081 1.91540 1.90496 1.90229 1.85292 1.84298 1.95692 1.96365 1.93769 1.90282 1.84989 1.84917 1.96316 1.96343 1.92802 2.09217 2.10311 2.08606 2.10299 2.08867 2.09135 2.10334 2.08972 2.08995 2.07389 2.10620 2.10307 2.07325 2.10656 2.10331 2.07888 2.07778 2.12646 -2.91966 -0.77793 1.19682 1.69322 -1.51390 -1.63271 1.34748 0.46747 -2.83553 2.70584 -0.59715 3.09973 -1.04912 1.03083 1.03512 -3.11372 -1.03378 -1.15463 0.97971 3.05965 1.51520 -2.65333 -0.60304 -1.47518 0.63947 2.68976 1.79732 -2.37744 -0.33157 -1.50730 0.60112 2.64700 3.03293 -1.20400 0.99493 0.92983 2.97609 -1.10817 -1.14195 0.90431 3.10324 3.09629 -1.14031 1.05042 0.98382 3.03041 -1.06204 -1.04537 1.00121 -3.09124 3.10024 -0.02113 0.02353 -3.09783 -3.10428 0.01712 -0.02799 3.09342 -0.00184 -3.13521 3.11949 -0.01388 0.01060 3.14007 -3.11080 0.01867 3.13768 -0.01606 -0.01212 3.11732 3.14116 0.01171 0.01166 -3.11779 -0.00006 -0.00006 -0.00006 0.00013 -0.00003 0.00001 0.00006 -0.00006 0.00007 0.00007 0.00008 0.00002 0.00004 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00002 0.00001 0.00006 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00014 0.00000 0.00000 0.00003 0.00004 -0.00002 -0.00006 -0.00001 -0.00004 0.00005 0.00007 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00004 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00004 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00005 0.00000 0.00009 0.00007 0.00000 0.00001 0.00003 0.00005 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00008 0.00011 0.00008 0.00041 0.00000 0.00001 0.00007 0.00003 -0.00003 0.00002 -0.00005 -0.00001 -0.00004 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00005 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00027 0.00000 -0.00022 -0.00017 0.00036 0.00010 -0.00012 -0.00003 0.00004 0.00006 0.00008 -0.00002 -0.00006 0.00000 0.00005 -0.00006 -0.00007 -0.00008 -0.00001 0.00011 0.00000 0.00006 0.00013 -0.00013 -0.00003 0.00007 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0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00005 0.00002 -0.00007 -0.00024 0.00007 -0.00030 0.00268 0.00196 0.00122 0.00149 0.00140 0.00167 0.00138 0.00165 0.00393 0.00412 0.00398 0.00372 0.00390 0.00376 0.00351 0.00370 0.00355 0.00195 0.00230 0.00190 0.00171 0.00207 0.00166 -0.00100 -0.00090 -0.00088 -0.00074 -0.00064 -0.00063 0.00019 0.00015 0.00054 -0.00011 -0.00014 0.00025 0.00030 0.00026 0.00065 0.00023 0.00024 0.00017 0.00042 0.00043 0.00037 0.00014 0.00015 0.00009 -0.00036 -0.00022 0.00034 0.00048 0.00007 -0.00033 -0.00065 -0.00105 0.00011 -0.00008 -0.00003 -0.00022 0.00050 -0.00007 0.00090 0.00033 -0.00011 -0.00027 0.00008 -0.00008 -0.00019 -0.00003 0.00038 0.00053 3.56831 3.56977 3.43791 4.53035 3.47388 3.02606 3.31560 3.52719 2.80481 2.79592 2.90802 2.08820 2.08598 2.90838 2.08999 2.08484 2.08194 2.07909 2.08036 2.07837 2.08027 2.07778 2.07847 2.67951 2.68056 2.67054 2.06809 2.67003 2.06925 2.66326 2.06697 2.66432 2.06687 1.76769 1.88437 1.92684 1.80509 1.95469 2.03503 1.85159 2.04238 2.16829 2.06166 1.94569 1.89689 1.90052 1.91675 1.91745 1.88539 1.92173 1.91864 1.93920 1.91238 1.91776 1.85294 1.90142 1.94378 1.86638 1.93088 1.91526 1.90496 1.90205 1.85304 1.84272 1.95688 1.96386 1.93788 1.90281 1.84994 1.84916 1.96308 1.96356 1.92795 2.09201 2.10338 2.08591 2.10303 2.08866 2.09131 2.10341 2.08972 2.08987 2.07393 2.10621 2.10301 2.07330 2.10657 2.10325 2.07893 2.07781 2.12639 -2.91990 -0.77786 1.19653 1.69590 -1.51194 -1.63148 1.34898 0.46887 -2.83385 2.70722 -0.59550 3.10366 -1.04500 1.03481 1.03884 -3.10982 -1.03001 -1.15112 0.98340 3.06321 1.51716 -2.65102 -0.60114 -1.47347 0.64154 2.69142 1.79632 -2.37834 -0.33245 -1.50805 0.60048 2.64637 3.03311 -1.20385 0.99547 0.92972 2.97595 -1.10793 -1.14165 0.90458 3.10389 3.09652 -1.14007 1.05060 0.98424 3.03084 -1.06168 -1.04523 1.00136 -3.09115 3.09988 -0.02135 0.02387 -3.09736 -3.10420 0.01679 -0.02863 3.09237 -0.00174 -3.13530 3.11946 -0.01410 0.01110 3.14000 -3.10990 0.01900 3.13756 -0.01633 -0.01205 3.11725 3.14097 0.01167 0.01204 -3.11726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000029 0.008895 0.002832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.770431e-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 R33 1 2 3 4 4 5 5 5 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 11 12 18 5 13 6 7 10 8 9 11 19 20 12 21 22 23 24 25 26 27 28 29 14 15 16 30 17 31 18 32 18 33 1.8883 1.8891 1.8193 2.3968 1.8384 1.6014 1.7544 1.8666 1.4842 1.4794 1.5388 1.105 1.1038 1.5391 1.106 1.1033 1.1017 1.1002 1.1009 1.0998 1.1009 1.0995 1.0999 1.4179 1.4185 1.4132 1.0944 1.4129 1.095 1.4093 1.0938 1.4099 1.0937 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 4 4 4 6 6 7 5 5 8 7 7 7 11 11 19 7 7 7 12 12 21 5 5 5 23 23 24 1 1 1 8 8 26 2 2 2 9 9 28 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 3 3 16 4 5 5 5 5 5 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 6 7 10 7 10 10 8 9 9 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 16 17 17 101.2716 107.958 110.4186 103.4186 111.9765 116.6019 106.1018 117.0246 124.2356 118.1162 111.459 108.6843 108.8934 109.8156 109.869 108.0432 110.1166 109.9422 111.1062 109.5555 109.8801 106.1598 108.9262 111.3804 106.9397 110.6271 109.7441 109.1461 108.993 106.1645 105.5949 112.1235 112.5091 111.0216 109.0234 105.9906 105.9499 112.481 112.4964 110.4674 119.8727 120.4992 119.5224 120.4922 119.6719 119.8258 120.5125 119.732 119.7455 118.825 120.6763 120.497 118.7887 120.6968 120.5107 119.1109 119.0483 121.8372 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 13 13 5 5 4 4 6 6 10 10 4 4 4 6 6 6 7 7 7 5 5 5 9 9 9 5 5 5 8 8 8 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 4 4 15 15 4 4 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 13 13 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 7 10 14 15 8 9 8 9 8 9 23 24 25 23 24 25 23 24 25 11 19 20 11 19 20 12 21 22 12 21 22 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 3 17 3 17 3 16 3 -167.2843 -44.5721 68.5728 97.0144 -86.7401 -93.5471 77.2052 26.784 -162.4637 155.0333 -34.2144 177.6013 -60.1102 59.062 59.3083 -178.4032 -59.231 -66.1555 56.133 175.3052 86.8148 -152.0245 -34.5519 -84.5216 36.6391 154.1117 102.9789 -136.2174 -18.9973 -86.3621 34.4416 151.6617 173.7739 -68.984 57.0051 53.2752 170.5173 -63.4936 -65.4288 51.8133 177.8024 177.4044 -65.3349 60.1849 56.3689 173.6296 -60.8506 -59.8955 57.3652 -177.115 177.6306 -1.2104 1.3482 -177.4928 -177.8621 0.9812 -1.6035 177.2398 -0.1057 -179.6345 178.7335 -0.7953 0.6073 179.913 -178.2358 1.0698 179.7757 -0.9204 -0.6946 178.6093 179.9752 0.6708 0.6682 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.52156099999985 AuxInfo=1/0/N:10,16,17,14,15,11,12,8,9,18,13,1,2,3,7,6,5,4/E:(2,3)(4,5)(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,16.1,17.4/rA:33ClClClSP4O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s7;s7;s5;s1s8;s2s9;s4;s13;s13;s14;s15;s3s16s17;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.754803 0.000000 8.567797 9.974231 0.000000 5.173656 6.866095 6.244566 0.000000 5.285611 4.886812 7.089407 2.102570 0.000000 5.793285 4.939254 8.531836 2.972708 1.491001 0.000000 4.021932 4.081251 7.018887 3.041957 1.768101 2.747034 0.000000 2.697054 4.730247 7.802858 3.412709 2.737144 3.264937 1.495126 0.000000 4.807612 2.685947 7.675631 4.424779 2.739719 3.426285 1.488042 2.493101 0.000000 6.752052 5.017101 6.397277 3.161814 1.858441 2.859348 2.871653 4.250524 3.217387 0.000000 1.788746 5.533407 7.272273 4.079074 3.892581 4.702130 2.430577 1.532802 3.249752 5.129555 0.000000 5.491501 1.788690 9.125778 5.219862 3.278598 3.281641 2.553943 3.157200 1.534564 3.888278 4.248127 0.000000 5.644716 7.283388 4.476164 1.770632 3.031943 4.327321 3.501161 4.164512 4.708360 3.231698 4.322990 5.870471 0.000000 4.966608 7.190434 3.987851 2.751127 3.672552 5.068497 3.436585 3.945652 4.541844 3.933385 3.621333 5.906850 1.395758 0.000000 7.035790 8.149030 3.988161 2.721232 3.900282 5.101387 4.668820 5.494041 5.722231 3.539598 5.699820 6.836936 1.397592 2.440533 0.000000 5.933350 7.985952 2.692934 4.046932 4.890381 6.338824 4.577523 5.171635 5.448298 4.753953 4.622233 6.907677 2.411222 1.398182 2.816581 0.000000 7.753240 8.863184 2.692928 4.026077 5.064842 6.365824 5.566103 6.435200 6.469490 4.434051 6.387558 7.721825 2.411590 2.815474 1.398085 2.448334 0.000000 7.257241 8.769470 1.723001 4.521836 5.451616 6.873865 5.503560 6.275953 6.328407 4.946452 5.914540 7.731208 2.753168 2.405685 2.406549 1.397986 1.398456 0.000000 2.880559 4.255359 8.845193 4.367062 3.384512 3.522611 2.186288 1.115409 2.611239 4.887524 2.183262 2.772589 5.241716 5.042655 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AuxInfo=1/0/N:16,17,14,15,18,13,3,4;10,11,12,8,9,1,2,7,6,5/E:(1,2)(3,4);(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;9.1/rA:33ClClClS1PO1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s5;s1s8;s2s9;s4;s13;s13;s14;s15;s3s16s17;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.009597 0.000000 8.925740 6.092207 0.000000 5.801076 6.703199 6.469035 0.000000 5.193526 5.393195 7.377186 2.396781 0.000000 5.157713 6.637043 8.916728 3.267360 1.601361 0.000000 4.155681 4.143785 6.882938 3.428787 1.754423 2.783003 0.000000 2.797295 4.937408 7.782288 4.221490 2.765343 3.101135 1.484194 0.000000 4.908077 2.798696 5.860177 4.128055 2.861320 4.161197 1.479418 2.541858 0.000000 6.890851 5.036677 7.271854 3.362328 1.866614 2.953912 2.894609 4.236176 3.274442 0.000000 1.888322 5.774942 7.439696 4.068898 3.512076 3.874851 2.498322 1.538759 3.305748 5.170792 0.000000 5.731928 1.889077 6.753308 5.461196 3.756138 4.835026 2.474593 3.300967 1.539066 3.692290 4.418784 0.000000 6.164753 5.804632 4.631488 1.838375 3.293424 4.635813 3.615956 4.599237 3.622295 3.785091 4.345464 5.033124 0.000000 5.577673 5.782844 4.104949 2.826047 4.101350 5.375843 3.876720 4.540389 3.706039 4.877870 3.921592 5.198697 1.417874 0.000000 7.438750 5.721899 4.104259 2.835242 3.981633 5.433795 4.393296 5.609457 4.083530 3.783802 5.584562 5.253806 1.418465 2.450410 0.000000 6.422626 5.655666 2.791228 4.148432 5.254632 6.640193 4.793398 5.486823 4.206689 5.751115 4.894279 5.541620 2.457838 1.413196 2.834124 0.000000 8.097829 5.587874 2.790829 4.154812 5.158813 6.685396 5.218946 6.401334 4.540382 4.849528 6.310528 5.588851 2.458372 2.834781 1.412933 2.463826 0.000000 7.629551 5.541302 1.819321 4.649786 5.675433 7.185010 5.367927 6.324387 4.574121 5.713669 5.994046 5.707328 2.812177 2.429784 2.429603 1.409334 1.409914 0.000000 2.905031 4.492796 8.024881 5.231194 3.656885 4.017828 2.115326 1.104990 2.652258 4.858622 2.177516 2.988378 5.384454 5.197558 6.290345 5.939745 6.917699 6.739015 0.000000 3.019502 5.761192 8.757222 4.452495 2.794243 2.526050 2.117116 1.103805 3.419160 4.346270 2.177315 3.986189 5.210972 5.327890 6.231097 6.400543 7.171041 7.221312 1.787443 0.000000 4.455343 2.930812 5.493735 4.544609 3.667245 4.889403 2.127929 2.661447 1.106006 4.315574 3.003495 2.175202 3.814527 3.471358 4.414488 3.780675 4.662142 4.353849 2.596945 3.717539 0.000000 5.742068 2.967823 5.077977 3.752825 2.922499 4.444494 2.140415 3.432384 1.103267 2.924342 3.998316 2.177324 2.936957 3.231061 3.112283 3.629142 3.518937 3.735780 3.713736 4.244718 1.766257 0.000000 7.126904 4.837073 7.989283 4.370980 2.456017 3.203524 3.139112 4.364332 3.473998 1.101704 5.546966 3.429879 4.787632 5.770218 4.774287 6.580348 5.718504 6.532992 4.802521 4.373637 4.575347 3.350758 0.000000 7.168934 4.455643 6.302883 3.475455 2.488400 3.865417 3.090676 4.558700 2.982895 1.100229 5.364595 3.458403 3.340508 4.406336 3.044612 5.064785 3.927310 4.838747 5.092686 4.909668 3.962856 2.311586 1.810602 0.000000 7.619129 6.078455 7.774405 3.398086 2.427678 3.170518 3.826043 5.081560 4.319191 1.100873 5.905325 4.790694 4.086457 5.348900 3.975460 6.283570 5.156015 6.177658 5.805379 5.059597 5.320757 3.880590 1.801420 1.793579 0.000000 2.435495 6.530803 7.584527 3.392713 3.301579 3.510338 2.857658 2.202724 3.864057 5.090768 1.099793 5.112029 3.996396 3.709487 5.338049 4.887573 6.219893 6.008119 3.102482 2.495589 3.721499 4.345880 5.614835 5.363016 5.649200 0.000000 2.428039 5.350678 6.534267 4.225162 3.969137 4.669994 2.770956 2.208324 3.081687 5.427395 1.100867 4.303677 4.029459 3.311501 5.216349 4.060343 5.726784 5.215818 2.573430 3.110590 2.464206 3.671842 5.871952 5.396970 6.218493 1.813857 0.000000 6.466440 2.433492 7.251800 5.522142 3.619869 4.628145 2.806520 3.823244 2.207204 3.107473 5.086600 1.099502 5.269394 5.704890 5.325661 6.134312 5.776534 6.145813 3.667589 4.281740 3.106509 2.534235 2.608003 2.971825 4.160648 5.639698 5.115063 0.000000 5.300556 2.433155 7.590846 6.083220 4.224965 5.021116 2.766451 3.093003 2.207677 4.445678 4.304908 1.099872 5.816357 5.853818 6.203623 6.246200 6.572244 6.573607 2.458164 3.697212 2.552741 3.109270 4.062771 4.400004 5.532904 5.135892 4.300197 1.806753 0.000000 4.719485 6.237783 4.966742 2.946471 4.176657 5.216052 3.845164 4.152590 3.946549 5.321960 3.221033 5.475362 2.178163 1.094403 3.441079 2.175613 3.928913 3.423994 4.849475 4.897212 3.578890 3.761283 6.164836 5.037496 5.811387 2.917711 2.639584 6.066939 5.953187 0.000000 8.077933 6.141255 4.965659 2.963063 3.969228 5.324173 4.732041 6.042988 4.563198 3.398714 6.199058 5.572011 2.179835 3.441880 1.094998 3.928723 2.175003 3.423943 6.768887 6.521540 5.101644 3.583242 4.407361 2.722954 3.330396 5.886854 5.982518 5.425849 6.555227 4.344341 0.000000 6.350091 6.014092 2.922102 5.009814 6.048571 7.361080 5.372015 5.837552 4.747516 6.688700 5.062208 6.033301 3.451994 2.184205 3.927790 1.093795 3.451703 2.178815 6.176707 6.805298 4.090498 4.350376 7.461743 6.031000 7.281872 5.152616 4.097225 6.760338 6.614393 2.515602 5.022231 0.000000 9.125102 5.900716 2.921420 5.019099 5.900932 7.432780 6.031405 7.298520 5.262013 5.278406 7.323988 6.109342 3.452614 3.928420 2.184142 3.451662 1.093742 2.179440 7.768366 8.048018 5.465187 4.187127 6.079416 4.279203 5.499971 7.257806 6.751350 6.178454 7.150081 5.022446 2.514647 4.350057 0.000000 0.2544042 0.1558061 0.1458019 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 233 233 233 MxSgAt= 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 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 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 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 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= 59071 LenC2= 10667 LenP2D= 31589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.06D-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= 225 227 227 227 229 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2675.93454846556 -2675.57060084156 0.363947624007 -2676.11834004202 -0.547739200463 -2676.34084384891 -0.222503806892 -2676.40236818949 -0.061524340578 -2676.41400401321 -0.011635823717 -2676.41516456942 -0.001160556211 -2676.41544962440 -0.000285054980 -2676.41548084384 -0.000031219445 -2676.41549324081 -0.000012396962 -2676.41549585375 -0.000002612947 -2676.41560434361 -0.000108489854 -2676.41560452116 -0.000000177549 -2676.41560426127 0.000000259891 -2676.41560489613 -0.000000634866 -2676.41560492861 -0.000000032474 -2676.41560492938 -0.000000000769 -2676.41560492948 -0.000000000100 -2676.41560492945 0.000000000022 -2676.41560493 19 2.668994784312e+03 -1.038657419594e+04 3.014236868197e+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. -1.15254061e+00 1.32686556e-02 -1.12196233e+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 33 17 17 17 16 15 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010234106 -0.025625802 0.025837990 0.020243852 -0.002142165 -0.031811952 -0.035117528 -0.014720798 -0.025540493 -0.017401112 0.000281276 0.057210685 -0.051060063 -0.040988627 -0.080625906 0.086168049 0.065614922 0.054139392 0.011989907 -0.000043800 0.001620002 -0.001904804 -0.003068198 0.001316623 -0.011402705 -0.011163776 -0.010041776 -0.001187672 0.004484266 -0.011110262 -0.012541959 0.013721854 -0.019827630 -0.006938442 0.008910105 0.030755368 -0.002681785 -0.001124700 -0.002046482 0.002945438 -0.012375334 -0.001430954 -0.006784607 0.007237000 -0.000856844 0.003120484 -0.006769991 -0.001031954 -0.004494550 0.006402783 -0.000206430 0.016696085 0.007540907 0.011860083 -0.005182450 0.000378393 -0.002130236 -0.002321242 0.000038270 -0.008972419 0.000024773 0.006699226 0.002819179 0.004523482 -0.000638054 0.005616330 0.004619063 -0.000872790 0.000340952 -0.000743193 -0.003858662 0.001906784 0.000573099 -0.000201697 0.005681165 0.014073286 -0.001530391 0.002032152 0.000289793 0.002141917 0.001518174 -0.003163582 -0.005258987 -0.001371032 -0.002845227 0.000383011 -0.003092553 -0.008229607 0.007175186 -0.001709047 0.001207158 0.000684950 0.001056225 -0.000690448 -0.002199093 -0.001026111 -0.002017600 0.000888799 -0.000879025 0.086168049 0.019599240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2676.46647393472 -2676.46695119595 -0.000477261236 -2676.46693335539 0.000017840568 -2676.46695608060 -0.000022725215 -2676.46695596704 0.000000113563 -2676.46686023595 0.000095731084 -2676.46686098410 -0.000000748145 -2676.46686067620 0.000000307893 -2676.46686104181 -0.000000365604 -2676.46686107936 -0.000000037547 -2676.46686108081 -0.000000001451 -2676.46686108130 -0.000000000491 -2676.46686108138 -0.000000000078 -2676.46686108142 -0.000000000044 -2676.46686108 14 2.667607389040e+03 -1.033635846179e+04 2.990000572737e+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. (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 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 -100.721334 -100.704296 -100.695092 -88.100643 -76.481926 -18.753497 -14.053588 -9.992438 -9.977176 -9.974555 -9.967771 -9.966881 -9.962519 -9.946949 -9.946363 -9.946167 -9.945206 -9.943589 -9.200321 -9.182870 -9.173698 -7.701037 -7.026157 -7.012381 -7.011893 -7.008658 -6.999494 -6.995040 -6.994777 -6.985883 -6.985571 -6.454899 -5.723888 -5.720282 -5.710261 -4.671542 -4.670940 -4.669733 -0.906807 -0.867129 -0.834496 -0.789908 -0.789080 -0.776715 -0.724881 -0.716632 -0.709080 -0.702835 -0.659029 -0.642834 -0.598068 -0.589202 -0.585924 -0.555811 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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 0.74383 1.22404 0.97401 1.01228 1.08252 0.92830 1.79514 1.79151 1.80070 0.22831 0.22859 0.22790 0.82212 0.77591 0.89269 0.82573 0.76323 0.93365 0.74383 1.22404 0.97400 1.01235 1.08295 0.92754 1.80093 1.80218 1.78420 0.22784 0.22778 0.22916 0.89583 0.91159 0.68302 0.94198 0.96103 0.61620 0.74384 1.22401 0.97466 1.01033 1.09001 0.92728 1.79782 1.80085 1.78875 0.22803 0.22734 0.22846 0.85704 0.90039 0.74456 0.88032 0.91623 0.69522 0.74111 1.22724 0.97926 1.00737 1.07090 0.93477 1.79165 1.80807 1.79364 0.21261 0.20975 0.21240 0.59874 0.81794 0.62705 0.52028 0.88053 0.53217 0.74229 1.22724 0.95502 1.02678 1.00339 0.49784 1.82948 1.82967 1.83089 0.16600 0.16598 0.16487 0.54348 0.55605 0.57736 0.39519 0.33597 0.17480 1.13275 0.85905 0.96726 1.01892 1.06510 1.19472 1.04134 0.41952 0.50123 0.39968 1.15929 0.83116 0.80285 0.79570 1.09633 1.01655 0.92671 0.37498 0.30981 0.18932 1.17435 0.81424 0.73591 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0.23338 0.51202 0.21507 0.51055 0.21754 0.51282 0.22853 0.51260 0.22667 0.51018 0.22464 0.51024 0.22586 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 Cl Cl S P O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.050454 -0.046437 -0.035133 0.034515 0.977712 -0.599561 -0.502716 -0.317017 -0.285030 -0.891343 -0.561398 -0.575445 -0.283443 -0.181613 -0.186863 -0.202447 -0.200842 -0.102197 0.236728 0.294270 0.253714 0.251452 0.280173 0.263663 0.292040 0.290109 0.254288 0.272916 0.271911 0.258650 0.260723 0.265181 0.263892 0.00000 -4.46636499e-01 7.41767440e-01 -1.24242021e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1352 1.8854 -3.1579 3.8491 -151.4755 -139.2028 -173.2942 0.8976 -9.3727 -6.1689 3.1820 15.4547 -18.6367 0.8976 -9.3727 -6.1689 -21.3833 108.3781 51.1194 -48.0812 41.5873 -10.3159 -53.1043 13.1997 -14.3346 8.4509 -4940.5151 -2345.2505 -3975.5470 32.0133 -779.5365 172.2254 43.5305 -687.2924 -62.6798 -1239.4950 -1577.6061 -1084.4388 -50.9162 -293.2949 -12.2371 0 -2676.4668611 3.375E-9 3.921E-5 2.3657078,11.4902051,-13.8559129,0.6673606,-6.9683542,-4.5864443 C01 [X(C11H15Cl3N1O1P1S1)] -0.4466365 0.7417674 -1.2424202 @ -0.000026339 0.000046916 -0.000030119 0.000014411 0.000002744 0.000057998 0.000028346 0.000017302 0.000050667 -0.000095181 -0.000093145 -0.000026368 0.000076190 0.000132561 0.000003043 0.000005402 0.000046809 -0.000006532 0.000005047 -0.000022444 -0.000043176 -0.000027784 0.000011213 0.000000195 -0.000025908 -0.000008575 -0.000122131 0.000030755 -0.000060474 0.000013001 -0.000017044 -0.000119974 0.000041875 -0.000032339 -0.000017098 -0.000063534 0.000059951 0.000101470 0.000059737 -0.000031479 -0.000052231 0.000020339 -0.000005542 -0.000031977 -0.000040802 -0.000002064 0.000010518 0.000045526 0.000046243 -0.000007365 0.000007513 -0.000050834 -0.000029091 -0.000077702 0.000037151 0.000013010 -0.000002358 0.000029368 -0.000000174 0.000032937 -0.000006674 0.000015340 0.000040323 0.000000878 0.000002768 -0.000002258 -0.000001145 0.000012932 -0.000018596 -0.000013447 -0.000014366 0.000017603 0.000022885 0.000016896 -0.000008065 -0.000010964 0.000033699 0.000019115 0.000036708 -0.000013177 0.000020273 0.000007314 0.000010524 0.000009701 0.000010901 0.000004931 0.000000569 -0.000029089 -0.000001296 -0.000008510 -0.000025652 0.000000082 0.000001954 0.000000618 0.000003195 0.000000974 -0.000010679 -0.000011522 0.000006807 331.52156099999985 AuxInfo=1/0/N:16,17,14,15,18,13,3,4;10,11,12,8,9,1,2,7,6,5/E:(1,2)(3,4);(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;9.1/rA:33ClClClS1PO1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s5;s1s8;s2s9;s4;s13;s13;s14;s15;s3s16s17;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000246417 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H15Cl3NOPS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.52156099999985 0 1 AuxInfo=1/0/N:16,17,14,15,18,13,3,4;10,11,12,8,9,1,2,7,6,5/E:(1,2)(3,4);(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;9.1/rA:33ClClClS1PO1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s5;s1s8;s2s9;s4;s13;s13;s14;s15;s3s16s17;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6003.inp" -scrdir="/scratch/" chk=000246417-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 000246417 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 35 35 32 31 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 3 3 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000351 0.000083 0.081859 0.030002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.185669e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2002.2836019819 250 552 250 89 89 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 0 331.52156099999985 AuxInfo=1/0/N:16,17,14,15,18,13,3,4;10,11,12,8,9,1,2,7,6,5/E:(1,2)(3,4);(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;9.1/rA:33ClClClS1PO1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s5;s1s8;s2s9;s4;s13;s13;s14;s15;s3s16s17;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.009597 0.000000 8.925739 6.092207 0.000000 5.801076 6.703199 6.469035 0.000000 5.193526 5.393194 7.377186 2.396781 0.000000 5.157713 6.637042 8.916727 3.267360 1.601360 0.000000 4.155680 4.143785 6.882938 3.428788 1.754423 2.783002 0.000000 2.797295 4.937408 7.782287 4.221490 2.765342 3.101135 1.484194 0.000000 4.908077 2.798696 5.860177 4.128056 2.861319 4.161197 1.479419 2.541859 0.000000 6.890852 5.036677 7.271854 3.362328 1.866614 2.953912 2.894610 4.236177 3.274442 0.000000 1.888322 5.774942 7.439696 4.068898 3.512076 3.874851 2.498323 1.538759 3.305749 5.170792 0.000000 5.731928 1.889077 6.753308 5.461197 3.756138 4.835026 2.474594 3.300967 1.539066 3.692291 4.418785 0.000000 6.164753 5.804631 4.631488 1.838375 3.293424 4.635813 3.615956 4.599237 3.622295 3.785091 4.345465 5.033124 0.000000 5.577673 5.782843 4.104948 2.826047 4.101350 5.375843 3.876720 4.540388 3.706038 4.877870 3.921592 5.198697 1.417875 0.000000 7.438750 5.721898 4.104259 2.835242 3.981633 5.433795 4.393296 5.609458 4.083530 3.783802 5.584563 5.253807 1.418466 2.450411 0.000000 6.422626 5.655666 2.791228 4.148432 5.254632 6.640193 4.793399 5.486823 4.206689 5.751116 4.894280 5.541621 2.457839 1.413196 2.834124 0.000000 8.097829 5.587874 2.790828 4.154813 5.158814 6.685396 5.218947 6.401334 4.540381 4.849529 6.310529 5.588852 2.458372 2.834782 1.412934 2.463826 0.000000 7.629551 5.541302 1.819320 4.649786 5.675434 7.185011 5.367928 6.324387 4.574121 5.713669 5.994047 5.707328 2.812178 2.429784 2.429603 1.409334 1.409914 0.000000 2.905031 4.492796 8.024881 5.231194 3.656885 4.017827 2.115326 1.104990 2.652259 4.858623 2.177516 2.988378 5.384454 5.197558 6.290345 5.939746 6.917700 6.739016 0.000000 3.019502 5.761192 8.757221 4.452495 2.794242 2.526050 2.117115 1.103805 3.419160 4.346270 2.177315 3.986189 5.210971 5.327890 6.231097 6.400543 7.171041 7.221312 1.787443 0.000000 4.455343 2.930812 5.493735 4.544609 3.667245 4.889402 2.127930 2.661448 1.106006 4.315575 3.003496 2.175202 3.814526 3.471357 4.414488 3.780675 4.662141 4.353849 2.596946 3.717540 0.000000 5.742068 2.967823 5.077976 3.752825 2.922500 4.444494 2.140416 3.432384 1.103267 2.924343 3.998316 2.177324 2.936957 3.231060 3.112283 3.629142 3.518937 3.735781 3.713736 4.244718 1.766257 0.000000 7.126904 4.837073 7.989284 4.370981 2.456017 3.203524 3.139112 4.364333 3.473998 1.101704 5.546966 3.429879 4.787632 5.770219 4.774287 6.580349 5.718505 6.532993 4.802522 4.373637 4.575347 3.350759 0.000000 7.168934 4.455642 6.302884 3.475456 2.488401 3.865417 3.090677 4.558700 2.982895 1.100228 5.364596 3.458403 3.340508 4.406336 3.044613 5.064786 3.927311 4.838748 5.092686 4.909667 3.962856 2.311586 1.810602 0.000000 7.619129 6.078454 7.774406 3.398087 2.427679 3.170518 3.826044 5.081560 4.319191 1.100873 5.905326 4.790694 4.086457 5.348901 3.975461 6.283571 5.156016 6.177659 5.805380 5.059596 5.320757 3.880590 1.801419 1.793579 0.000000 2.435495 6.530803 7.584527 3.392713 3.301578 3.510338 2.857658 2.202723 3.864057 5.090769 1.099793 5.112029 3.996396 3.709486 5.338049 4.887573 6.219893 6.008119 3.102482 2.495589 3.721498 4.345880 5.614835 5.363016 5.649200 0.000000 2.428038 5.350677 6.534267 4.225162 3.969137 4.669994 2.770956 2.208324 3.081687 5.427396 1.100868 4.303677 4.029459 3.311501 5.216350 4.060343 5.726784 5.215818 2.573430 3.110590 2.464206 3.671842 5.871952 5.396971 6.218494 1.813857 0.000000 6.466440 2.433492 7.251800 5.522143 3.619869 4.628145 2.806520 3.823244 2.207204 3.107473 5.086601 1.099502 5.269393 5.704890 5.325661 6.134313 5.776534 6.145813 3.667590 4.281740 3.106509 2.534236 2.608003 2.971824 4.160648 5.639698 5.115063 0.000000 5.300555 2.433155 7.590847 6.083221 4.224965 5.021116 2.766451 3.093004 2.207678 4.445678 4.304908 1.099872 5.816357 5.853818 6.203623 6.246201 6.572244 6.573608 2.458165 3.697213 2.552742 3.109270 4.062771 4.400004 5.532904 5.135892 4.300197 1.806753 0.000000 4.719485 6.237783 4.966742 2.946470 4.176657 5.216052 3.845164 4.152589 3.946549 5.321960 3.221033 5.475362 2.178163 1.094403 3.441079 2.175613 3.928914 3.423994 4.849475 4.897211 3.578890 3.761284 6.164836 5.037496 5.811388 2.917711 2.639584 6.066939 5.953187 0.000000 8.077933 6.141255 4.965659 2.963063 3.969229 5.324173 4.732042 6.042988 4.563198 3.398714 6.199059 5.572012 2.179834 3.441881 1.094998 3.928723 2.175004 3.423944 6.768887 6.521540 5.101644 3.583243 4.407362 2.722955 3.330396 5.886854 5.982518 5.425849 6.555227 4.344342 0.000000 6.350091 6.014092 2.922102 5.009814 6.048571 7.361080 5.372015 5.837552 4.747516 6.688700 5.062208 6.033302 3.451994 2.184205 3.927790 1.093795 3.451703 2.178815 6.176707 6.805297 4.090497 4.350376 7.461743 6.031001 7.281873 5.152616 4.097225 6.760338 6.614393 2.515602 5.022232 0.000000 9.125102 5.900716 2.921421 5.019099 5.900932 7.432780 6.031405 7.298520 5.262013 5.278406 7.323989 6.109342 3.452614 3.928421 2.184142 3.451662 1.093742 2.179441 7.768367 8.048018 5.465186 4.187127 6.079416 4.279203 5.499971 7.257806 6.751351 6.178454 7.150082 5.022446 2.514648 4.350058 0.000000 C11H15Cl3NOPS 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 0 331.52156099999985 AuxInfo=1/0/N:16,17,14,15,18,13,3,4;10,11,12,8,9,1,2,7,6,5/E:(1,2)(3,4);(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1;9.1/rA:33ClClClS1PO1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s5;s1s8;s2s9;s4;s13;s13;s14;s15;s3s16s17;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2544042 0.1558061 0.1458019 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= 59071 LenC2= 10667 LenP2D= 31589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.06D-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= 226 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2675.98992631104 -2675.38985044193 0.600075869102 -2676.03638780805 -0.646537366117 -2676.41623875793 -0.379850949885 -2676.43751385563 -0.021275097694 -2676.46585194100 -0.028338085369 -2676.46654957701 -0.000697636016 -2676.46687121667 -0.000321639654 -2676.46690126487 -0.000030048205 -2676.46692765884 -0.000026393969 -2676.46694119750 -0.000013538658 -2676.46687649986 0.000064697642 -2676.46687523275 0.000001267112 -2676.46687685730 -0.000001624548 -2676.46687741930 -0.000000562003 -2676.46687756782 -0.000000148524 -2676.46687757506 -0.000000007238 -2676.46687757569 -0.000000000628 -2676.46687757580 -0.000000000106 -2676.46687757585 -0.000000000057 -2676.46687758 20 2.667607417119e+03 -1.033635845060e+04 2.990000553922e+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=500127458. 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= 1.43D-14 1.00D-09 XBig12= 5.86D+02 1.19D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.83D+02 2.66D+00. 99 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.29D+00 1.48D-01. 99 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.08D-03 3.91D-03. 82 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 2.95D-07 3.99D-05. 11 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 2.77D-11 3.86D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 4.41D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.30D-15 Solved reduced A of dimension 492 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.745 20.431 172.976 11.221 10.056 188.394 508.128 56.499 326.644 38.523 26.704 350.574 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2876.300S 2018-01-29T23:04:40.000+01:00 -100.72134 -100.70431 -100.69509 -88.10065 -76.48192 -18.75350 -14.05358 -9.99243 -9.97718 -9.97455 -9.96777 -9.96688 -9.96252 -9.94694 -9.94636 -9.94616 -9.94520 -9.94359 -9.20032 -9.18288 -9.17369 -7.70104 -7.02616 -7.01238 -7.01189 -7.00867 -6.99949 -6.99505 -6.99479 -6.98588 -6.98557 -6.45490 -5.72389 -5.72029 -5.71027 -4.67154 -4.67094 -4.66973 -0.90681 -0.86713 -0.83449 -0.78991 -0.78908 -0.77672 -0.72488 -0.71663 -0.70908 -0.70283 -0.65903 -0.64283 -0.59807 -0.58920 -0.58592 -0.55581 -0.52654 -0.48679 -0.47240 -0.47084 -0.44971 -0.44134 -0.43599 -0.43095 -0.42766 -0.41672 -0.41348 -0.40244 -0.39474 -0.38942 -0.37886 -0.37478 -0.36917 -0.36232 -0.35119 -0.34741 -0.34474 -0.34056 -0.32550 -0.30741 -0.28635 -0.27389 -0.26904 -0.26596 -0.26519 -0.25970 -0.25837 -0.24861 -0.23374 -0.23009 -0.22068 -0.10694 -0.07731 -0.06305 -0.04944 -0.03405 -0.03087 -0.01497 0.00724 0.02286 0.02777 0.04885 0.05656 0.06550 0.07198 0.08048 0.09063 0.09501 0.10697 0.11148 0.11960 0.12091 0.13032 0.14014 0.14210 0.14728 0.16211 0.16926 0.17858 0.18381 0.18463 0.19272 0.19858 0.20617 0.21886 0.22720 0.23361 0.25053 0.26164 0.27041 0.27734 0.28554 0.29076 0.30026 0.30737 0.31509 0.32000 0.33157 0.33428 0.34437 0.35348 0.36702 0.37153 0.37535 0.38189 0.38558 0.39571 0.40145 0.40481 0.41422 0.42208 0.43201 0.44692 0.46458 0.47227 0.47789 0.50937 0.51542 0.53779 0.54959 0.57940 0.58362 0.59308 0.59553 0.60317 0.61156 0.61501 0.62789 0.65864 0.66541 0.67587 0.69332 0.69758 0.70892 0.71210 0.71575 0.72743 0.74343 0.74866 0.78339 0.80345 0.80457 0.81627 0.82448 0.83505 0.85393 0.87356 0.88162 0.90871 0.91594 0.92734 0.94579 0.95634 0.97473 0.98781 1.00013 1.02584 1.04477 1.06144 1.08319 1.09278 1.10689 1.12593 1.15959 1.16348 1.17167 1.19557 1.21496 1.22169 1.30036 1.35375 1.40546 1.44170 1.52287 4.66476 4.70346 4.76068 5.13736 5.16131 5.19285 5.85724 5.88818 5.88926 5.89106 5.89220 5.89868 5.90073 5.90729 5.91575 6.27570 7.41418 8.63305 8.66905 8.78446 22.24838 22.43748 22.47478 22.48252 22.52973 22.53631 22.57330 22.59590 22.61206 22.64420 22.74173 31.44201 41.47242 166.64626 191.65689 217.50426 217.54496 217.68453 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 Cl Cl S P O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.050463 -0.046397 -0.035117 0.034614 0.977786 -0.599571 -0.502643 -0.317182 -0.284965 -0.891405 -0.561273 -0.575550 -0.283872 -0.181276 -0.186708 -0.202450 -0.200823 -0.102232 0.236759 0.294290 0.253703 0.251426 0.280179 0.263677 0.292036 0.290102 0.254252 0.272931 0.271919 0.258509 0.260683 0.265163 0.263896 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 Cl Cl S P O N C C C C C C C C C C C -0.050463 -0.046397 -0.035117 0.034614 0.977786 -0.599571 -0.502643 0.213867 0.220164 -0.055513 -0.016918 -0.030700 -0.283872 0.077233 0.073975 0.062713 0.063073 -0.102232 0.00000 1.09902087e+00 6.36809001e-01 -8.24648635e-01 2.60745266e+02 2.04314022e+01 1.72976463e+02 1.12211118e+01 1.00560025e+01 1.88394391e+02 -9.4011 -4.2474 -0.0015 0.0019 0.0020 6.5336 15.8276 22.6299 35.2643 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 15.2314 22.5056 35.2548 38.4545 54.8402 58.1024 61.6623 94.9727 98.1341 104.5931 138.9150 163.6700 195.9275 203.2115 207.4470 210.3710 219.3605 225.1063 239.4524 275.1789 287.7179 320.7029 326.4574 344.8382 363.7906 412.8256 422.3879 473.5093 490.3887 508.8984 618.6249 619.7038 678.7668 692.6677 701.3882 715.8052 716.1807 772.1249 781.2173 829.0367 832.0244 920.6614 938.8624 945.7739 954.4390 968.9251 991.4679 997.5598 1026.4523 1035.7262 1045.6725 1055.7774 1063.0758 1071.8876 1097.2535 1114.7881 1178.1017 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