Gaussian 09 GINC-KIMIK2133 CBGUSER 000063271 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 356.64230959999975 0 1 AuxInfo=1/0/N:20,25,21,23,15,22,16,18,12,10,17,13,14,19,9,11,24,1,2,3,4,8,7,6,5/E:(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.2,24.1,25.1/rA:35ClFFFO1O1NN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;;s7s8;;s5s7s10;s9;s8s10;s7;s10;s13;s1s14;s14;s6s12;s15;s16s20;s17;s18;s2s3s4s19;s22s23;s12;s12;s15;s16;s18;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22003.inp" -scrdir="/scratch/" chk=000063271.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000063271 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 35 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R35 R36 R37 1 2 3 4 5 6 7 7 7 8 8 9 10 10 10 12 12 12 13 14 14 15 15 16 16 17 18 18 19 20 20 21 22 22 23 23 25 17 24 24 24 11 19 9 11 14 9 13 12 11 13 15 19 26 27 16 17 18 20 28 21 29 22 23 30 24 21 31 32 25 33 25 34 35 1.7276 1.3566 1.3565 1.3568 1.2289 1.2302 1.397 1.411 1.4372 1.2976 1.3984 1.5151 1.478 1.3948 1.4 1.5028 1.0968 1.0924 1.3997 1.3904 1.3909 1.3941 1.0865 1.3957 1.0875 1.395 1.3948 1.0866 1.5017 1.3928 1.086 1.086 1.3948 1.087 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 9 7 7 8 11 11 13 5 5 7 9 9 9 19 19 26 8 8 10 7 7 17 10 10 20 13 13 21 1 1 14 14 14 23 6 6 12 15 15 21 16 16 20 17 17 25 18 18 25 2 2 2 3 3 4 22 22 23 7 7 7 8 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 11 14 14 13 8 12 12 13 15 15 7 10 10 19 26 27 26 27 27 10 16 16 17 18 18 20 28 28 21 29 29 14 22 22 23 30 30 12 24 24 21 31 31 20 32 32 25 33 33 25 34 34 3 4 19 4 19 19 23 35 35 120.8419 122.1108 117.0152 118.8738 123.9626 120.2008 115.7869 118.6639 120.6321 120.6928 126.1928 118.2708 115.4699 113.2072 108.1943 111.0299 107.7307 108.6845 107.8051 122.0904 118.9494 118.9493 121.1445 118.2513 120.6042 119.7817 121.4024 118.8157 120.61 120.2037 119.1859 121.8366 118.465 119.6984 119.6979 120.9676 119.3341 123.2121 121.1464 115.6415 119.9876 120.0083 120.004 119.9786 119.9827 120.0386 120.0021 120.9258 119.072 119.9979 120.003 119.9991 106.9801 106.8597 111.813 106.8793 111.7853 112.1862 119.9994 120.0115 119.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 11 11 14 14 9 9 14 14 9 9 11 11 13 13 9 9 7 7 7 8 8 8 13 13 15 15 11 11 15 15 11 11 13 13 9 9 26 26 27 27 8 8 10 10 7 7 18 18 7 7 17 17 10 10 28 28 13 13 29 29 1 1 14 14 14 14 30 30 6 6 6 12 12 12 15 15 31 31 17 17 33 33 18 18 34 34 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 9 9 9 9 11 11 11 11 14 14 14 14 9 9 13 13 12 12 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 21 21 21 21 25 25 25 25 25 25 25 25 8 12 8 12 5 10 5 10 17 18 17 18 7 12 10 16 19 26 27 19 26 27 5 7 5 7 8 16 8 16 20 28 20 28 6 24 6 24 6 24 21 29 21 29 1 22 1 22 23 30 23 30 21 31 21 31 20 32 20 32 25 33 25 33 25 34 25 34 2 3 4 2 3 4 16 32 16 32 23 35 23 35 22 35 22 35 -3.4948 173.8315 174.3824 -8.2913 178.8686 1.9036 0.8869 -176.0781 -87.9183 92.049 90.0358 -89.9968 1.9358 -175.498 1.0671 179.848 -87.534 153.1444 35.032 90.0033 -29.3183 -147.4306 -176.3636 0.8555 2.4252 179.6444 -2.4059 178.8133 178.806 0.0251 -178.8159 1.0239 -0.0517 179.788 0.8133 -179.2428 120.401 -59.6551 -123.0466 56.8973 -178.8615 0.9155 -0.0419 179.7352 -0.0136 179.9828 -179.9802 0.0162 -179.9722 0.2271 -0.0047 -179.8054 0.0946 179.9939 -179.7493 0.15 0.0853 179.9641 -179.694 0.1848 179.9761 0.0015 -0.0204 -179.995 -0.0027 -179.9664 179.8012 -0.1624 179.9391 60.0237 -60.0215 -0.0061 -119.9214 120.0334 -0.1114 -179.9901 179.9893 0.1106 0.0131 -179.9979 179.9882 -0.0228 -0.0015 -179.9906 179.9621 -0.0269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 210 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 35 35 35 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= 15225 NPrTT= 79160 LenC2= 12969 LenP2D= 41046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.48D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00703 0.00758 0.01129 0.01378 0.01577 0.01740 0.01785 0.01934 0.02059 0.02117 0.02123 0.02127 0.02148 0.02154 0.02156 0.02158 0.02163 0.02165 0.02167 0.02174 0.02178 0.02196 0.02221 0.02348 0.02551 0.03321 0.04499 0.04993 0.06319 0.10045 0.10798 0.11047 0.13818 0.14942 0.15773 0.15999 0.16000 0.16001 0.16002 0.16006 0.16033 0.18068 0.21963 0.22004 0.22475 0.22626 0.23004 0.23495 0.24528 0.24824 0.24930 0.24970 0.24997 0.24998 0.25002 0.25058 0.25069 0.25207 0.25778 0.27142 0.27941 0.29880 0.30748 0.32356 0.32752 0.34019 0.34462 0.35018 0.35132 0.35164 0.35242 0.35268 0.35280 0.35287 0.35334 0.35413 0.38557 0.40506 0.40968 0.41976 0.42534 0.42895 0.44198 0.45541 0.45959 0.46051 0.46271 0.46467 0.46532 0.46728 0.47159 0.48539 0.50706 0.53290 0.53432 0.65101 0.87710 0.90961 RFO step: Lambda=-1.02262199D-07. 1 2 0.00097013 0.00000080 0.00000069 0.00000005 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 R35 R36 R37 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 D82 D83 D84 D85 D86 3.44110 2.67562 2.65999 2.65695 2.38191 2.35275 2.66179 2.73711 2.74167 2.49442 2.66101 2.86055 2.78567 2.70468 2.68115 2.87056 2.09064 2.09219 2.68515 2.67237 2.67027 2.65477 2.06880 2.65499 2.06725 2.65905 2.66538 2.06731 2.96456 2.69047 2.06913 2.06999 2.67132 2.06657 2.67164 2.06767 2.06890 2.12680 2.12444 2.03153 2.06627 2.16406 2.07132 2.04777 2.09556 2.09068 2.09693 2.10254 2.19382 1.98682 1.98360 1.86914 1.96620 1.88806 1.90114 1.84902 2.12684 2.07201 2.08433 2.11342 2.09185 2.07692 2.09243 2.06485 2.12590 2.09301 2.06279 2.12738 2.08751 2.07622 2.11944 2.09859 2.06956 2.11503 2.20714 2.06085 2.01515 2.09544 2.09587 2.09188 2.10422 2.09006 2.08890 2.07642 2.09414 2.11262 2.09479 2.08926 2.09913 1.86961 1.87149 1.96427 1.88210 1.93442 1.93817 2.10014 2.08273 2.10030 -0.00185 3.13019 3.10798 -0.04316 3.13860 -0.00073 0.02717 -3.11216 -1.47059 1.71957 1.64089 -1.45214 0.00096 -3.13120 0.00258 -3.13895 -1.36961 2.82954 0.80346 1.76307 -0.32097 -2.34705 -3.13518 0.00401 0.00043 3.13963 -0.00517 3.13636 -3.14076 0.00077 -3.13651 0.00392 -0.00090 3.13953 0.06180 -3.06959 2.13502 -0.99637 -2.14591 1.00588 3.14152 -0.00168 -0.00001 3.13997 0.04057 -3.10650 3.13401 -0.01306 3.10573 -0.03432 0.01169 -3.12837 0.00029 -3.14139 -3.14010 0.00141 -0.00061 3.14072 -3.14053 0.00080 -3.13969 -0.00390 0.00735 -3.14005 -0.00484 3.13989 3.13517 -0.00328 3.12842 1.03515 -1.05648 -0.02248 -2.11574 2.07582 0.00047 -3.14086 -3.14104 0.00082 -0.00023 3.13769 -3.13596 0.00196 -0.00098 -3.13885 3.13746 -0.00042 -0.00002 -0.00001 0.00001 0.00005 0.00008 -0.00009 0.00002 -0.00011 -0.00003 -0.00005 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00005 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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0.00005 0.00002 -0.00003 0.00013 0.00047 0.00028 0.00013 0.00047 0.00027 -0.00023 -0.00030 -0.00014 -0.00022 0.00012 0.00018 0.00004 0.00009 -0.00009 -0.00011 -0.00001 -0.00002 -0.00072 -0.00073 -0.00092 -0.00092 -0.00087 -0.00087 -0.00005 -0.00001 -0.00010 -0.00006 -0.00020 -0.00019 0.00009 0.00010 0.00016 0.00021 -0.00013 -0.00007 -0.00006 -0.00005 -0.00005 -0.00004 0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00006 0.00003 0.00000 -0.00003 -0.00167 -0.00178 -0.00177 -0.00166 -0.00178 -0.00176 0.00005 0.00003 0.00004 0.00002 -0.00006 0.00009 -0.00004 0.00012 0.00004 -0.00012 0.00007 -0.00009 3.44094 2.67563 2.66006 2.65719 2.38209 2.35264 2.66196 2.73671 2.74165 2.49429 2.66100 2.86044 2.78561 2.70466 2.68115 2.87064 2.09066 2.09209 2.68509 2.67235 2.67024 2.65474 2.06879 2.65497 2.06724 2.65906 2.66535 2.06730 2.96446 2.69040 2.06911 2.06997 2.67128 2.06656 2.67159 2.06765 2.06888 2.12675 2.12424 2.03179 2.06635 2.16401 2.07115 2.04799 2.09552 2.09078 2.09687 2.10262 2.19359 1.98697 1.98355 1.86914 1.96628 1.88780 1.90122 1.84914 2.12676 2.07204 2.08438 2.11336 2.09187 2.07697 2.09245 2.06472 2.12601 2.09300 2.06279 2.12740 2.08756 2.07622 2.11939 2.09857 2.06952 2.11509 2.20724 2.06093 2.01497 2.09545 2.09586 2.09187 2.10422 2.09004 2.08893 2.07643 2.09408 2.11266 2.09479 2.08927 2.09912 1.86966 1.87146 1.96426 1.88208 1.93451 1.93808 2.10016 2.08273 2.10029 -0.00210 3.12994 3.10787 -0.04328 3.13890 -0.00037 0.02735 -3.11192 -1.47022 1.71964 1.64138 -1.45194 0.00100 -3.13116 0.00260 -3.13898 -1.36948 2.83001 0.80374 1.76319 -0.32050 -2.34677 -3.13541 0.00371 0.00029 3.13941 -0.00505 3.13653 -3.14072 0.00086 -3.13661 0.00381 -0.00091 3.13951 0.06107 -3.07032 2.13411 -0.99729 -2.14678 1.00501 3.14147 -0.00169 -0.00011 3.13992 0.04037 -3.10669 3.13409 -0.01296 3.10589 -0.03411 0.01156 -3.12844 0.00023 -3.14144 -3.14015 0.00137 -0.00058 3.14077 -3.14054 0.00081 -3.13968 -0.00392 0.00734 -3.14008 -0.00478 3.13991 3.13517 -0.00331 3.12675 1.03337 -1.05824 -0.02414 -2.11751 2.07406 0.00053 -3.14082 -3.14100 0.00084 -0.00029 3.13778 -3.13599 0.00208 -0.00094 -3.13898 3.13753 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000018 0.008250 0.000970 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.472966e-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 R34 R35 R36 R37 1 2 3 4 5 6 7 7 7 8 8 9 10 10 10 12 12 12 13 14 14 15 15 16 16 17 18 18 19 20 20 21 22 22 23 23 25 17 24 24 24 11 19 9 11 14 9 13 12 11 13 15 19 26 27 16 17 18 20 28 21 29 22 23 30 24 21 31 32 25 33 25 34 35 1.821 1.4159 1.4076 1.406 1.2605 1.245 1.4086 1.4484 1.4508 1.32 1.4081 1.5137 1.4741 1.4313 1.4188 1.519 1.1063 1.1071 1.4209 1.4142 1.413 1.4048 1.0948 1.405 1.0939 1.4071 1.4105 1.094 1.5688 1.4237 1.0949 1.0954 1.4136 1.0936 1.4138 1.0942 1.0948 -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 = -0.0001|-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 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 9 9 11 9 7 7 8 11 11 13 5 5 7 9 9 9 19 19 26 8 8 10 7 7 17 10 10 20 13 13 21 1 1 14 14 14 23 6 6 12 15 15 21 16 16 20 17 17 25 18 18 25 2 2 2 3 3 4 22 22 23 7 7 7 8 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 11 14 14 13 8 12 12 13 15 15 7 10 10 19 26 27 26 27 27 10 16 16 17 18 18 20 28 28 21 29 29 14 22 22 23 30 30 12 24 24 21 31 31 20 32 32 25 33 33 25 34 34 3 4 19 4 19 19 23 35 35 121.8569 121.7216 116.3982 118.3886 123.9914 118.6779 117.3285 120.0669 119.7869 120.1454 120.4665 125.6968 113.8366 113.6521 107.0937 112.6548 108.1776 108.927 105.941 121.8591 118.7174 119.4236 121.0898 119.8542 118.9986 119.8875 118.3072 121.8053 119.9207 118.189 121.8902 119.6054 118.9587 121.4351 120.2406 118.5771 121.1822 126.4596 118.0781 115.4598 120.0597 120.0847 119.8557 120.5632 119.7519 119.685 118.97 119.9852 121.044 120.0226 119.7055 120.2716 107.121 107.2284 112.5442 107.8361 110.834 111.0489 120.3292 119.3319 120.3386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 11 11 14 14 9 9 14 14 9 9 11 11 13 13 9 9 7 7 7 8 8 8 13 13 15 15 11 11 15 15 11 11 13 13 9 9 26 26 27 27 8 8 10 10 7 7 18 18 7 7 17 17 10 10 28 28 13 13 29 29 1 1 14 14 14 14 30 30 6 6 6 12 12 12 15 15 31 31 17 17 33 33 18 18 34 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 9 9 9 9 11 11 11 11 14 14 14 14 9 9 13 13 12 12 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 21 21 21 21 25 25 25 25 25 25 25 8 12 8 12 5 10 5 10 17 18 17 18 7 12 10 16 19 26 27 19 26 27 5 7 5 7 8 16 8 16 20 28 20 28 6 24 6 24 6 24 21 29 21 29 1 22 1 22 23 30 23 30 21 31 21 31 20 32 20 32 25 33 25 33 25 34 25 34 2 3 4 2 3 4 16 32 16 32 23 35 23 35 22 35 22 -0.1059 179.3469 178.0743 -2.4728 179.8287 -0.0418 1.5568 -178.3138 -84.2585 98.5239 94.016 -83.2016 0.0549 -179.4047 0.1475 -179.8487 -78.4731 162.1207 46.0347 101.0163 -18.39 -134.4759 -179.6326 0.2299 0.0248 179.8874 -0.2961 179.7001 -179.9523 0.0439 -179.709 0.2245 -0.0518 179.8817 3.5408 -175.8747 122.3279 -57.0877 -122.9518 57.6327 179.9958 -0.0964 -0.0006 179.9072 2.3244 -177.9894 179.5653 -0.7485 177.9453 -1.9665 0.6696 -179.2423 0.0165 -179.9883 -179.9147 0.0805 -0.0349 179.9502 -179.9392 0.0459 -179.8909 -0.2233 0.421 -179.9114 -0.2776 179.9024 179.6319 -0.1881 179.245 59.3099 -60.5318 -1.2878 -121.2228 118.9355 0.0272 -179.958 -179.9681 0.0468 -0.0131 179.7762 -179.6771 0.1123 -0.0559 -179.8431 179.7631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 356.64230959999975 AuxInfo=1/0/N:20,25,21,23,15,22,16,18,12,10,17,13,14,19,9,11,24,1,2,3,4,8,7,6,5/E:(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.2,24.1,25.1/rA:35ClFFFO1O1NN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;;s7s8;;s5s7s10;s9;s8s10;s7;s10;s13;s1s14;s14;s6s12;s15;s16s20;s17;s18;s2s3s4s19;s22s23;s12;s12;s15;s16;s18;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.874394 0.000000 6.690415 2.180643 0.000000 7.402761 2.179176 2.179376 0.000000 3.899569 7.340981 7.259734 7.890150 0.000000 5.928476 3.510999 2.889090 2.896393 5.263632 0.000000 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AuxInfo=1/0/N:20,25,21,23,15,22,16,18,12,10,17,13,14,19,9,11,24,1,2,3,4,8,7,6,5/E:(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.2,24.1,25.1/rA:35ClFFFO1O1NN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;;s7s8;;s5s7s10;s9;s8s10;s7;s10;s13;s1s14;s14;s6s12;s15;s16s20;s17;s18;s2s3s4s19;s22s23;s12;s12;s15;s16;s18;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.571915 0.000000 6.264677 2.271456 0.000000 7.132212 2.271734 2.273888 0.000000 4.038776 7.425022 7.256473 7.882536 0.000000 5.634422 3.614770 2.917774 2.929957 5.193047 0.000000 3.082360 5.131144 5.260514 5.693341 2.353295 3.319178 0.000000 4.422441 4.993321 5.795581 5.258155 4.172401 3.630961 2.409428 0.000000 3.545871 4.276347 4.841509 4.784335 3.636679 2.892869 1.408558 1.319990 0.000000 4.623899 7.065196 7.402223 7.309181 2.435176 4.941649 2.448807 2.481725 2.791725 0.000000 3.733124 6.553350 6.626461 6.969798 1.260453 4.411714 1.448417 2.914163 2.497110 1.474113 0.000000 3.794334 2.765518 3.590804 3.574851 4.867331 2.470887 2.514330 2.422482 1.513739 4.305411 3.866713 0.000000 4.891631 6.379562 7.021618 6.544417 3.699091 4.597399 2.777877 1.408143 2.343653 1.431256 2.517062 3.725717 0.000000 2.803578 4.977748 4.743574 5.752988 2.741048 3.460689 1.450830 3.726242 2.497588 3.773824 2.464025 2.899865 4.228239 0.000000 5.666108 8.480971 8.768343 8.648173 2.921800 6.214991 3.765039 3.769018 4.209377 1.418801 2.502796 5.722928 2.470035 4.962164 0.000000 6.101813 7.330379 8.130685 7.338227 4.893519 5.671864 4.198608 2.434062 3.631201 2.462856 3.813352 4.854976 1.420919 5.648755 2.841835 0.000000 1.820952 5.164363 5.186250 6.420151 3.469480 4.577487 2.494729 4.540833 3.338870 4.643719 3.369092 3.471047 5.084820 1.414158 5.765503 6.468653 0.000000 4.115826 5.293885 4.420931 5.684150 3.276252 3.201958 2.478439 4.621997 3.428248 4.582099 3.261702 3.634941 5.101386 1.413048 5.666869 6.494103 2.435986 0.000000 4.989415 2.483740 2.452176 2.454040 5.454437 1.245021 3.257444 3.373876 2.538472 5.100102 4.573859 1.519032 4.592408 3.357093 6.477525 5.679962 4.177870 3.484376 0.000000 6.723346 9.199713 9.661133 9.246695 4.324352 7.030526 4.891669 4.245567 5.024631 2.443972 3.790218 6.497573 2.837672 6.200536 1.404846 2.456659 6.999791 6.930728 7.271785 0.000000 6.908582 8.686854 9.374117 8.657540 5.136996 6.793065 5.061660 3.721022 4.789424 2.824984 4.299087 6.129742 2.446316 6.484662 2.450377 1.404959 7.297791 7.281826 6.926125 1.423734 0.000000 2.788732 5.628449 5.326670 6.961289 4.455801 5.312496 3.789491 5.886363 4.633161 5.962393 4.603409 4.513918 6.465544 2.460766 7.018741 7.860466 1.407109 2.833306 4.946032 8.304749 8.671032 0.000000 4.630007 5.744722 4.573671 6.281319 4.299483 4.171945 3.772293 5.947087 4.694211 5.911015 4.519548 4.637616 6.476427 2.448189 6.934783 7.880359 2.809065 1.410460 4.367016 8.244632 8.656488 2.452626 0.000000 5.868353 1.415878 1.407606 1.406000 6.919678 2.418623 4.711106 4.723812 3.961137 6.632484 6.086172 2.611003 6.034947 4.565944 8.022317 7.030619 5.098084 4.576724 1.568776 8.778179 8.337863 5.583282 5.104097 0.000000 4.104915 5.899666 5.030660 6.891612 4.798476 5.133842 4.279782 6.479196 5.183252 6.495236 5.067434 5.006422 7.056979 2.829493 7.525610 8.477551 2.430034 2.446135 5.020231 8.854639 9.272323 1.413601 1.413770 5.580041 0.000000 4.353725 2.639039 4.048641 3.494195 5.706641 3.164513 3.384850 2.473372 2.121282 4.752386 4.604149 1.106318 3.873239 3.947471 6.131237 4.753198 4.387969 4.739945 2.140077 6.705479 6.116026 5.441791 5.728400 2.817339 6.030030 0.000000 3.097922 2.636100 3.540497 4.048017 5.006967 3.177147 2.768053 3.252831 2.192763 4.844856 4.175133 1.107137 4.455368 2.696677 6.245948 5.647991 2.821148 3.548811 2.150401 7.128121 6.870064 3.724139 4.299935 2.833763 4.371371 1.767058 0.000000 5.841839 9.099498 9.211880 9.314712 2.597870 6.716463 4.114177 4.642390 4.852953 2.164391 2.688815 6.347840 3.450335 5.081187 1.094760 3.936277 5.821027 5.675231 7.047264 2.189341 3.455404 6.951243 6.825635 8.602293 7.390314 6.884123 6.760886 0.000000 6.576174 7.116459 8.113210 7.051672 5.834017 5.805223 4.801865 2.628258 3.943034 3.444067 4.678990 4.906476 2.164315 6.224297 3.935522 1.093941 7.010711 7.073864 5.703250 3.459756 2.189640 8.398510 8.450916 6.900076 9.034664 4.568620 5.758387 5.029746 0.000000 4.965069 5.558946 4.528094 5.512197 3.373476 2.755908 2.675427 4.511508 3.489036 4.412681 3.273480 3.828738 4.900389 2.161564 5.435754 6.215185 3.421037 1.093973 3.413179 6.629820 6.961090 3.927109 2.187234 4.615840 3.445395 4.888007 4.040979 5.482215 6.792991 0.000000 7.601990 10.291324 10.709224 10.309009 5.002460 8.042872 5.877357 5.340361 6.099173 3.438170 4.671942 7.581673 3.932565 7.125342 2.171319 3.444211 7.894633 7.805900 8.335472 1.094936 2.185863 9.158447 9.080166 9.852297 9.689390 7.799363 8.191494 2.530748 4.363221 7.486249 0.000000 7.891165 9.474246 10.250938 9.364541 6.212830 7.675729 6.127377 4.600055 5.757159 3.920353 5.394451 7.022163 3.438702 7.559766 3.438974 2.168227 8.358668 8.352036 7.800373 2.184392 1.095390 9.740464 9.734225 9.154319 10.357193 6.893504 7.794533 4.360354 2.526559 8.000280 2.511284 0.000000 2.908001 6.114313 6.010559 7.681283 5.251851 6.280502 4.664303 6.630136 5.424867 6.732718 5.427938 5.232833 7.214427 3.446938 7.746985 8.571833 2.171168 3.926814 5.787700 9.008210 9.371896 1.093581 3.449287 6.279114 2.188288 6.049545 4.314462 7.660205 9.086241 5.020530 9.839252 10.422904 0.000000 5.724160 6.306338 4.784200 6.562213 5.023273 4.504781 4.647988 6.735449 5.526032 6.662080 5.310568 5.428393 7.242280 3.436917 7.621984 8.615248 3.903218 2.171659 4.896810 8.920620 9.359307 3.444639 1.094162 5.510826 2.180714 6.509613 5.183937 7.466748 9.183089 2.519125 9.720545 10.424099 4.356576 0.000000 4.959705 6.556126 5.541352 7.575081 5.772763 6.019874 5.374535 7.559501 6.256465 7.569526 6.128812 5.983640 8.151594 3.924300 8.562580 9.572143 3.420660 3.440080 5.907794 9.907664 10.356998 2.170980 2.181971 6.279068 1.094814 6.978031 5.289382 8.370000 10.124848 4.355779 10.717405 11.443778 2.513932 2.518337 0.000000 0.2703813 0.1581758 0.1207730 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= 268 268 268 269 269 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 15225 NPrTT= 79160 LenC2= 12909 LenP2D= 40787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.88D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 267 267 267 267 267 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1671.30409272314 -1670.51666725132 0.787425471821 -1671.26321536295 -0.746548111630 -1671.68876281163 -0.425547448675 -1671.75539991232 -0.066637100693 -1671.81220665526 -0.056806742937 -1671.81520934884 -0.003002693583 -1671.81594620114 -0.000736852302 -1671.81600564997 -0.000059448823 -1671.81602694466 -0.000021294699 -1671.81627276835 -0.000245823684 -1671.81626800361 0.000004764735 -1671.81627449400 -0.000006490387 -1671.81627446929 0.000000024711 -1671.81627460025 -0.000000130960 -1671.81627460907 -0.000000008824 -1671.81627461115 -0.000000002072 -1671.81627461115 -0.000000000004 -1671.81627461122 -0.000000000070 -1671.81627461 19 1.666721862328e+03 -8.640677940549e+03 2.948088968017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115415. IVT= 254364 IEndB= 254364 NGot= 4160749568 MDV= 3408492834 LenX= 3408492834 LenY= 3408415109 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.29523375e-01 4.17284190e-01 5.13421402e-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 34 35 17 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.023073261 -0.002410821 0.032821018 0.012424062 0.009100243 0.047469883 0.028853987 0.022964897 -0.028731795 -0.002945905 -0.044709947 -0.007832840 0.013419858 0.050819076 -0.019371203 -0.004760098 -0.005578300 -0.028827324 0.004871418 0.004475406 0.000433507 -0.009751872 -0.015356438 0.003927790 0.015965418 -0.007277184 0.003441278 0.014050730 0.009697909 -0.003274469 -0.032131734 -0.029818610 0.010815670 -0.005937667 0.011221548 0.003215914 0.001807271 -0.015905478 0.006871017 -0.008161588 -0.015609726 -0.005136680 -0.008719523 0.006916335 -0.005032004 -0.008209445 -0.016401347 0.006527221 0.016207504 0.008591403 -0.012913235 0.006428144 -0.000927633 -0.012002756 -0.023657915 0.015145823 0.008652197 -0.008088617 0.010906927 -0.006308861 0.000409357 -0.013243055 0.006138713 0.006553693 0.009339381 0.005967922 0.006419676 -0.000514941 -0.011062950 -0.005415164 -0.001692565 -0.005291741 0.006819279 0.005474116 -0.000895961 -0.001587128 -0.001427405 0.005759189 0.007106520 0.004688497 0.006135215 0.004857853 0.005821494 -0.001639924 0.004762669 -0.003205227 0.002245825 -0.004515711 -0.004496577 -0.001946955 -0.005587624 0.002002749 -0.002039826 -0.004179658 -0.004562887 0.001203300 -0.001301748 0.002025476 0.005308865 0.002768948 -0.000249781 -0.005028307 0.004298270 0.004196642 0.000402309 0.050819076 0.013698983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1671.84382171694 -1671.84385406878 -0.000032351833 -1671.84385367510 0.000000393674 -1671.84385425852 -0.000000583412 -1671.84385432200 -0.000000063486 -1671.84385433813 -0.000000016132 -1671.84385433880 -0.000000000667 -1671.84385433898 -0.000000000177 -1671.84385433897 0.000000000007 -1671.84385434 9 1.665025669547e+03 -8.590490574663e+03 2.924205223535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115415. IVT= 254364 IEndB= 254364 NGot= 4160749568 MDV= 3408492834 LenX= 3408492834 LenY= 3408415109 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= 38781 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S 0.74384 1.22400 0.97496 1.00961 1.09141 0.92816 1.79843 1.80267 1.78616 0.22764 0.22736 0.22859 0.86817 0.92162 0.71224 0.87290 0.95915 0.64496 1.13103 0.86123 1.03200 0.91070 1.40513 1.40715 1.09595 0.48606 0.49893 0.32096 1.13105 0.86122 1.03365 0.91141 1.23029 1.32375 1.35061 0.38813 0.44740 0.46226 1.13105 0.86121 1.03377 0.91192 1.41131 1.11190 1.38135 0.49208 0.32500 0.47843 1.13252 0.85915 0.97484 0.86231 1.30483 1.03943 1.03097 0.43532 0.23491 0.34930 1.13259 0.85903 0.98536 0.87606 1.26484 0.99712 1.08858 0.39724 0.33907 0.20152 1.15923 0.83087 0.81994 0.78343 0.97526 0.98794 1.11466 0.14565 0.13388 0.38184 1.15972 0.83028 0.88534 0.74399 0.92263 1.09634 0.92269 -0.10286 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0.75927 0.52854 0.93094 0.89997 0.76550 0.08432 0.05428 0.19183 1.17438 0.81406 0.75393 0.53327 0.84436 0.84236 0.93040 0.09168 0.15464 0.09212 1.17440 0.81414 0.75561 0.53885 0.85447 0.82774 0.92720 0.12862 0.09603 0.11920 1.17493 0.81371 0.82098 0.34148 0.86318 0.72041 0.68942 0.09690 0.07263 0.08183 1.17443 0.81414 0.75808 0.54339 0.86399 0.84326 0.89187 0.17295 0.16910 -0.01557 0.49592 0.18703 0.49802 0.19900 0.50954 0.21726 0.51177 0.22456 0.50933 0.21711 0.51476 0.24821 0.51487 0.24823 0.51035 0.22907 0.51362 0.24323 0.51378 0.24508 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 34 35 Cl F F F O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.021879 -0.149142 -0.139762 -0.138032 -0.223577 -0.141392 -0.332698 -0.029386 0.130461 0.161432 0.135235 -0.655254 0.075756 0.563289 -0.318712 -0.355714 -0.311415 -0.286756 0.190530 -0.240478 -0.203211 -0.231202 -0.236245 0.324527 -0.215646 0.317045 0.302984 0.273194 0.263671 0.273562 0.237034 0.236906 0.260582 0.243149 0.241144 0.00000 -7.96119566e-02 2.72788311e-01 3.53542404e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2024 0.6934 0.8986 1.1529 -132.6737 -150.4601 -149.8385 21.5911 0.4557 -2.7900 11.6504 -6.1360 -5.5144 21.5911 0.4557 -2.7900 -144.7001 -47.4834 -64.5480 23.0868 7.2232 -32.5059 13.2289 -8.4274 -0.8621 -5.2412 -6011.8159 -3459.2152 -1139.8234 210.1837 7.3506 162.6709 -3.5823 -74.9948 -46.1671 -1547.5021 -1336.5571 -776.1989 -62.2502 -37.8260 -0.8122 0 -1671.8438543 8.505E-9 3.764E-5 8.6617891,-4.5619914,-4.0997977,16.0524361,0.3388235,-2.0742878 C01[X(C17H10Cl1F3N2O2)] -0.079612 0.2727883 0.3535424 @ 0.000010729 0.000004001 -0.000018605 -0.000008150 0.000003663 -0.000005340 0.000005296 -0.000006508 -0.000002869 -0.000009212 -0.000052229 -0.000000398 -0.000032155 0.000073690 -0.000034551 0.000034679 0.000016577 0.000093364 -0.000082699 0.000111691 -0.000050800 0.000014897 0.000062406 -0.000021101 -0.000009458 -0.000089220 0.000046223 0.000011483 0.000041770 -0.000005372 0.000137618 -0.000171527 0.000070050 0.000003742 0.000051274 0.000021683 -0.000015428 -0.000002697 -0.000000344 -0.000005158 -0.000009782 0.000011191 -0.000045598 -0.000024112 0.000000628 -0.000001611 0.000009101 -0.000010769 -0.000006255 -0.000013501 -0.000008413 0.000013702 -0.000013233 0.000003928 -0.000022513 -0.000060206 -0.000111519 0.000025271 0.000005631 -0.000004863 -0.000002564 0.000008458 -0.000003026 -0.000001366 -0.000000389 0.000010788 0.000001504 0.000000883 0.000015933 -0.000019443 0.000080926 0.000048974 -0.000007208 -0.000006409 -0.000015073 -0.000001667 -0.000011203 -0.000009163 -0.000014376 -0.000005198 -0.000008457 0.000012713 0.000002069 -0.000004414 -0.000004440 0.000006092 -0.000000574 0.000004416 -0.000003755 0.000003233 0.000005082 0.000002143 -0.000001762 0.000003217 0.000006259 -0.000004878 -0.000001306 -0.000003078 -0.000006583 0.000004098 -0.000004375 0.000004387 0.000002161 -0.000009211 -0.000001509 356.64230959999975 AuxInfo=1/0/N:20,25,21,23,15,22,16,18,12,10,17,13,14,19,9,11,24,1,2,3,4,8,7,6,5/E:(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.2,24.1,25.1/rA:35ClFFFO1O1NN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;;s7s8;;s5s7s10;s9;s8s10;s7;s10;s13;s1s14;s14;s6s12;s15;s16s20;s17;s18;s2s3s4s19;s22s23;s12;s12;s15;s16;s18;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000063271 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H10ClF3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.64230959999975 0 1 AuxInfo=1/0/N:20,25,21,23,15,22,16,18,12,10,17,13,14,19,9,11,24,1,2,3,4,8,7,6,5/E:(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.2,24.1,25.1/rA:35ClFFFO1O1NN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;;s7s8;;s5s7s10;s9;s8s10;s7;s10;s13;s1s14;s14;s6s12;s15;s16s20;s17;s18;s2s3s4s19;s22s23;s12;s12;s15;s16;s18;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23307.inp" -scrdir="/scratch/" chk=000063271-Freq.chk nprocshared=8 mem=31GB #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 000063271 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 35 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000170 0.000046 0.121221 0.018423 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.230529e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2329.4158493301 278 652 278 93 93 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 35 35 35 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 0 0 356.64230959999975 AuxInfo=1/0/N:20,25,21,23,15,22,16,18,12,10,17,13,14,19,9,11,24,1,2,3,4,8,7,6,5/E:(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.2,24.1,25.1/rA:35ClFFFO1O1NN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;;s7s8;;s5s7s10;s9;s8s10;s7;s10;s13;s1s14;s14;s6s12;s15;s16s20;s17;s18;s2s3s4s19;s22s23;s12;s12;s15;s16;s18;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.571915 0.000000 6.264676 2.271455 0.000000 7.132212 2.271734 2.273888 0.000000 4.038776 7.425022 7.256472 7.882536 0.000000 5.634422 3.614770 2.917775 2.929958 5.193046 0.000000 3.082361 5.131144 5.260513 5.693342 2.353295 3.319177 0.000000 4.422441 4.993321 5.795581 5.258155 4.172401 3.630961 2.409427 0.000000 3.545871 4.276347 4.841509 4.784336 3.636679 2.892869 1.408558 1.319990 0.000000 4.623899 7.065195 7.402222 7.309181 2.435176 4.941648 2.448807 2.481724 2.791725 0.000000 3.733124 6.553350 6.626460 6.969799 1.260453 4.411713 1.448417 2.914163 2.497110 1.474114 0.000000 3.794334 2.765518 3.590804 3.574851 4.867331 2.470886 2.514330 2.422482 1.513739 4.305411 3.866713 0.000000 4.891630 6.379562 7.021618 6.544417 3.699092 4.597398 2.777877 1.408142 2.343653 1.431256 2.517063 3.725717 0.000000 2.803578 4.977748 4.743573 5.752989 2.741048 3.460688 1.450830 3.726242 2.497587 3.773824 2.464025 2.899865 4.228239 0.000000 5.666107 8.480971 8.768342 8.648173 2.921800 6.214991 3.765039 3.769018 4.209377 1.418801 2.502797 5.722927 2.470035 4.962163 0.000000 6.101814 7.330380 8.130685 7.338227 4.893519 5.671864 4.198608 2.434062 3.631201 2.462856 3.813352 4.854976 1.420919 5.648755 2.841835 0.000000 1.820953 5.164363 5.186250 6.420152 3.469480 4.577487 2.494730 4.540834 3.338870 4.643720 3.369092 3.471048 5.084821 1.414159 5.765504 6.468654 0.000000 4.115826 5.293885 4.420931 5.684151 3.276252 3.201958 2.478440 4.621998 3.428248 4.582100 3.261702 3.634941 5.101386 1.413048 5.666869 6.494104 2.435986 0.000000 4.989414 2.483740 2.452176 2.454041 5.454436 1.245021 3.257444 3.373877 2.538472 5.100102 4.573859 1.519032 4.592408 3.357092 6.477525 5.679963 4.177870 3.484376 0.000000 6.723346 9.199712 9.661132 9.246695 4.324352 7.030525 4.891669 4.245566 5.024631 2.443972 3.790218 6.497572 2.837672 6.200535 1.404845 2.456658 6.999791 6.930728 7.271785 0.000000 6.908582 8.686854 9.374117 8.657540 5.136996 6.793065 5.061660 3.721021 4.789423 2.824984 4.299087 6.129741 2.446316 6.484662 2.450377 1.404958 7.297791 7.281826 6.926126 1.423734 0.000000 2.788732 5.628449 5.326670 6.961289 4.455801 5.312496 3.789491 5.886362 4.633161 5.962393 4.603408 4.513918 6.465543 2.460766 7.018740 7.860466 1.407108 2.833305 4.946032 8.304748 8.671031 0.000000 4.630007 5.744722 4.573671 6.281319 4.299483 4.171945 3.772293 5.947087 4.694211 5.911015 4.519548 4.637616 6.476427 2.448189 6.934782 7.880359 2.809064 1.410459 4.367016 8.244632 8.656488 2.452627 0.000000 5.868352 1.415878 1.407606 1.406000 6.919677 2.418624 4.711105 4.723813 3.961137 6.632484 6.086172 2.611003 6.034947 4.565944 8.022317 7.030619 5.098084 4.576724 1.568775 8.778178 8.337863 5.583282 5.104097 0.000000 4.104915 5.899666 5.030659 6.891613 4.798476 5.133842 4.279782 6.479196 5.183251 6.495236 5.067433 5.006421 7.056979 2.829493 7.525610 8.477551 2.430032 2.446135 5.020231 8.854638 9.272323 1.413601 1.413771 5.580040 0.000000 4.353725 2.639039 4.048641 3.494195 5.706641 3.164513 3.384850 2.473372 2.121282 4.752386 4.604149 1.106318 3.873239 3.947471 6.131236 4.753198 4.387969 4.739945 2.140077 6.705478 6.116025 5.441791 5.728400 2.817339 6.030030 0.000000 3.097922 2.636100 3.540497 4.048018 5.006967 3.177147 2.768052 3.252831 2.192763 4.844856 4.175132 1.107137 4.455367 2.696677 6.245947 5.647991 2.821149 3.548811 2.150401 7.128120 6.870063 3.724138 4.299935 2.833763 4.371371 1.767058 0.000000 5.841839 9.099498 9.211880 9.314712 2.597870 6.716462 4.114177 4.642389 4.852952 2.164391 2.688815 6.347840 3.450335 5.081187 1.094760 3.936277 5.821028 5.675232 7.047264 2.189341 3.455404 6.951243 6.825634 8.602293 7.390314 6.884123 6.760886 0.000000 6.576174 7.116458 8.113210 7.051672 5.834017 5.805223 4.801865 2.628257 3.943034 3.444067 4.678990 4.906476 2.164314 6.224297 3.935522 1.093941 7.010712 7.073864 5.703250 3.459756 2.189640 8.398509 8.450915 6.900076 9.034663 4.568620 5.758387 5.029746 0.000000 4.965069 5.558946 4.528093 5.512198 3.373476 2.755907 2.675427 4.511508 3.489036 4.412681 3.273480 3.828738 4.900389 2.161564 5.435754 6.215184 3.421037 1.093974 3.413179 6.629819 6.961089 3.927109 2.187234 4.615839 3.445395 4.888007 4.040979 5.482215 6.792991 0.000000 7.601990 10.291324 10.709225 10.309010 5.002460 8.042872 5.877357 5.340361 6.099173 3.438170 4.671943 7.581673 3.932566 7.125341 2.171319 3.444212 7.894634 7.805901 8.335472 1.094937 2.185863 9.158446 9.080166 9.852298 9.689389 7.799363 8.191494 2.530748 4.363221 7.486249 0.000000 7.891165 9.474246 10.250939 9.364542 6.212831 7.675730 6.127377 4.600055 5.757159 3.920354 5.394452 7.022163 3.438703 7.559766 3.438974 2.168227 8.358669 8.352037 7.800374 2.184393 1.095391 9.740464 9.734225 9.154320 10.357193 6.893504 7.794533 4.360354 2.526559 8.000280 2.511285 0.000000 2.908002 6.114313 6.010559 7.681284 5.251851 6.280502 4.664304 6.630136 5.424868 6.732718 5.427937 5.232834 7.214427 3.446939 7.746986 8.571834 2.171168 3.926814 5.787700 9.008210 9.371896 1.093581 3.449287 6.279114 2.188287 6.049545 4.314462 7.660205 9.086241 5.020530 9.839252 10.422905 0.000000 5.724159 6.306337 4.784199 6.562213 5.023273 4.504780 4.647988 6.735449 5.526032 6.662079 5.310568 5.428392 7.242280 3.436917 7.621984 8.615248 3.903217 2.171658 4.896809 8.920619 9.359307 3.444639 1.094161 5.510825 2.180714 6.509612 5.183937 7.466748 9.183089 2.519125 9.720544 10.424099 4.356576 0.000000 4.959706 6.556126 5.541352 7.575082 5.772763 6.019874 5.374535 7.559501 6.256466 7.569526 6.128812 5.983641 8.151594 3.924300 8.562581 9.572144 3.420660 3.440080 5.907794 9.907664 10.356999 2.170981 2.181971 6.279068 1.094815 6.978032 5.289383 8.370000 10.124848 4.355780 10.717405 11.443779 2.513932 2.518337 0.000000 C17H10ClF3N2O2 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 0 0 356.64230959999975 AuxInfo=1/0/N:20,25,21,23,15,22,16,18,12,10,17,13,14,19,9,11,24,1,2,3,4,8,7,6,5/E:(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.2,24.1,25.1/rA:35ClFFFO1O1NN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;;;s7s8;;s5s7s10;s9;s8s10;s7;s10;s13;s1s14;s14;s6s12;s15;s16s20;s17;s18;s2s3s4s19;s22s23;s12;s12;s15;s16;s18;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2703813 0.1581758 0.1207730 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= 15225 NPrTT= 79160 LenC2= 12909 LenP2D= 40787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.88D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 267 267 267 267 267 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1671.33271041334 -1670.38367837287 0.949032040468 -1670.99737482125 -0.613696448380 -1669.17340457332 1.823970247931 -1671.80691371694 -2.633509143624 -1671.81190469643 -0.004990979486 -1671.84070949524 -0.028804798807 -1671.84312638048 -0.002416885247 -1671.84361592512 -0.000489544634 -1671.84367593981 -0.000060014695 -1671.84373229808 -0.000056358271 -1671.84374664260 -0.000014344522 -1671.84375109375 -0.000004451145 -1671.84384429147 -0.000093197718 -1671.84384496241 -0.000000670939 -1671.84384475809 0.000000204320 -1671.84384519193 -0.000000433839 -1671.84384521359 -0.000000021664 -1671.84384521569 -0.000000002099 -1671.84384521600 -0.000000000313 -1671.84384521601 -0.000000000011 -1671.84384521606 -0.000000000045 -1671.84384522 22 1.665025703771e+03 -8.590490672212e+03 2.924205273896e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115867. IVT= 254816 IEndB= 254816 NGot= 4160749568 MDV= 3408492382 LenX= 3408492382 LenY= 3408414657 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= 38781 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160748936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762871759. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 5.47D+02 1.13D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 2.11D+02 2.47D+00. 105 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 7.91D-01 1.59D-01. 105 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.29D-03 3.50D-03. 99 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 3.38D-07 4.00D-05. 26 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 3.21D-11 5.34D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 5.04D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 548 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.412 48.191 202.226 -7.952 -17.621 163.250 472.985 92.875 416.049 -12.009 -59.129 358.550 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3087.600S Fri Jun 2 15:25:56 2017 -100.72712 -24.33316 -24.33105 -24.33097 -18.82562 -18.75428 -14.08356 -14.01835 -10.17710 -10.05915 -10.02444 -10.01564 -9.99343 -9.98429 -9.96430 -9.95920 -9.94244 -9.93998 -9.93908 -9.93815 -9.93499 -9.92955 -9.92614 -9.92578 -9.92336 -9.20596 -7.03178 -7.01812 -7.01746 -1.21802 -1.14138 -1.14071 -1.02512 -0.97737 -0.92699 -0.86749 -0.82383 -0.79554 -0.78328 -0.76020 -0.72172 -0.71106 -0.70046 -0.69043 -0.67965 -0.62116 -0.61510 -0.58415 -0.57928 -0.56936 -0.55849 -0.54445 -0.54375 -0.52347 -0.51663 -0.49913 -0.47873 -0.46615 -0.45686 -0.44342 -0.43743 -0.43213 -0.42628 -0.41835 -0.41722 -0.41350 -0.40978 -0.40741 -0.40319 -0.39739 -0.39023 -0.38766 -0.37918 -0.37495 -0.37027 -0.36771 -0.36495 -0.35612 -0.35084 -0.34375 -0.33640 -0.33105 -0.33067 -0.31124 -0.29104 -0.27387 -0.26865 -0.26219 -0.24701 -0.24542 -0.23638 -0.22740 -0.21983 -0.13917 -0.09019 -0.08692 -0.07443 -0.06784 -0.03929 -0.02828 0.00399 0.00991 0.02171 0.04675 0.06141 0.07716 0.08471 0.09237 0.10787 0.11087 0.11266 0.11662 0.11997 0.12187 0.12481 0.12863 0.13404 0.14156 0.14425 0.14962 0.16584 0.17490 0.18964 0.19117 0.19948 0.20496 0.22071 0.22345 0.23171 0.23456 0.23599 0.24055 0.24452 0.25049 0.25769 0.27008 0.27633 0.28434 0.29168 0.29755 0.30409 0.31083 0.31501 0.31876 0.32022 0.32804 0.33484 0.33663 0.33903 0.34268 0.34983 0.35512 0.35763 0.36365 0.36611 0.37021 0.38214 0.38262 0.39019 0.39315 0.39973 0.40592 0.41177 0.41874 0.42417 0.42986 0.44310 0.44886 0.45628 0.46990 0.47165 0.48243 0.49203 0.50234 0.51807 0.52292 0.52486 0.53244 0.55413 0.56440 0.57670 0.58550 0.58837 0.60271 0.60455 0.61290 0.62304 0.63087 0.64951 0.66404 0.66767 0.67846 0.68410 0.69869 0.71142 0.72894 0.73215 0.73467 0.75848 0.76889 0.78755 0.79941 0.81551 0.83867 0.84783 0.85772 0.86095 0.87459 0.89233 0.89817 0.90226 0.90501 0.93106 0.93340 0.95350 0.95809 0.96133 0.98052 0.98466 0.99945 1.00194 1.01166 1.02517 1.04315 1.04710 1.06671 1.08141 1.10057 1.12478 1.13628 1.14650 1.15627 1.17861 1.18260 1.19893 1.21749 1.24058 1.29079 1.29799 1.40701 1.44971 1.46287 1.47997 1.53331 1.66735 1.72654 1.78771 1.81999 2.11559 5.87516 5.89128 5.91053 8.84235 22.21649 22.27972 22.34182 22.42373 22.49192 22.49692 22.51083 22.54982 22.56041 22.59379 22.61507 22.63308 22.63614 22.66243 22.68033 22.75054 22.76215 31.52563 31.54631 41.48886 41.56458 52.88189 52.89488 53.01476 217.75113 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 34 35 Cl F F F O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.021904 -0.149151 -0.139755 -0.138035 -0.223580 -0.141402 -0.332726 -0.029419 0.130539 0.161458 0.135260 -0.655211 0.075693 0.563224 -0.318672 -0.355681 -0.311301 -0.286784 0.190522 -0.240513 -0.203196 -0.231213 -0.236268 0.324549 -0.215632 0.317025 0.302953 0.273170 0.263656 0.273574 0.237045 0.236900 0.260577 0.243161 0.241139 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl F F F O O N N C C C C C C C C C C C C C C C C C -0.021904 -0.149151 -0.139755 -0.138035 -0.223580 -0.141402 -0.332726 -0.029419 0.130539 0.161458 0.135260 -0.035232 0.075693 0.563224 -0.045503 -0.092025 -0.311301 -0.013210 0.190522 -0.003468 0.033704 0.029364 0.006893 0.324549 0.025506 0.00000 -8.54422162e-02 2.79387774e-01 3.47167375e-01 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