Gaussian 09 GINC-KIMIK2033 CBGUSER 000144540 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 251.15240319999987 0 1 AuxInfo=1/0/N:13,19,17,14,15,18,11,8,10,9,12,16,1,6,7,4,5,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1/rA:28FO1O1NNN2N2C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4;s4s7;s6s9;s6s8;s2s5s10;s4;s8;s11;s3s5s7;s14;s1s15s17;s5;s13;s13;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28362.inp" -scrdir="/scratch/" chk=000144540.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144540 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 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 13 13 13 14 14 15 15 17 17 19 19 19 18 12 16 8 9 13 12 16 19 10 11 9 16 11 14 10 12 15 20 21 22 17 23 18 24 18 25 26 27 28 1.3389 1.2216 1.2341 1.4119 1.3898 1.462 1.3879 1.4141 1.4583 1.2941 1.4036 1.2979 1.3784 1.4095 1.4074 1.4992 1.4928 1.4032 1.0958 1.0957 1.0951 1.3972 1.0868 1.3913 1.0875 1.3886 1.0861 1.0947 1.0928 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 12 12 16 10 9 4 4 11 4 4 7 6 6 9 6 6 8 2 2 5 4 4 4 20 20 21 8 8 17 11 11 18 3 3 5 14 14 18 1 1 15 5 5 5 26 26 27 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 13 13 16 19 19 11 16 11 14 14 7 10 10 9 12 12 8 15 15 5 10 10 20 21 22 21 22 22 17 23 23 18 24 24 5 7 7 18 25 25 15 17 17 26 27 28 27 28 28 120.1313 118.1034 121.7652 124.3397 117.8335 117.8268 119.8168 124.153 118.4671 123.6316 117.9013 124.9305 117.7027 117.3668 121.755 116.5314 121.7136 122.127 117.5784 120.2946 128.5835 118.8107 112.6058 110.8935 110.8909 112.054 109.5753 106.6184 106.6251 121.369 121.4135 117.2175 120.7589 120.1246 119.1165 120.6008 119.578 119.8212 120.0811 119.9034 120.0154 120.1796 120.2254 119.595 108.7224 112.2271 108.733 109.3886 108.2974 109.3897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 13 8 8 13 13 8 8 8 9 9 9 16 16 19 19 12 12 19 19 12 12 12 16 16 16 11 11 10 10 16 16 9 9 4 4 14 14 4 4 11 11 4 4 7 7 6 6 9 9 6 6 8 8 8 8 23 23 11 11 24 24 14 14 25 25 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 8 8 8 8 9 9 9 9 13 13 13 13 13 13 12 12 12 12 16 16 16 16 19 19 19 19 19 19 10 10 11 11 9 9 16 16 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 11 14 11 14 7 10 7 10 20 21 22 20 21 22 2 10 2 10 3 7 3 7 26 27 28 26 27 28 9 12 8 15 4 10 3 5 6 15 6 15 17 23 17 23 6 12 6 12 2 5 2 5 18 24 18 24 18 25 18 25 1 17 1 17 1 15 1 15 0.0238 -179.9675 179.986 -0.0053 179.9404 -0.063 -0.0205 179.9761 60.9651 -61.0108 179.9738 -119.0732 118.9509 -0.0646 179.9035 -0.0324 -0.0989 179.9652 179.9922 0.0696 -0.0054 -179.928 121.0972 -0.0445 -121.1947 -58.9051 179.9532 58.803 -0.0242 -179.9869 -0.0186 179.9824 -179.9892 0.0142 -179.9824 -0.059 0.0196 -179.9814 -179.9885 0.0104 179.9856 -0.0091 -0.0058 179.9995 0.0654 -179.9738 -179.9377 0.023 0.0066 179.9494 -179.9561 -0.0133 179.9889 -0.0067 -0.0101 179.9944 0.0006 -179.9978 179.9955 -0.0029 179.9936 0.0047 -0.0108 -179.9996 -179.9889 0.0 0.0096 179.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 168 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 28 28 28 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= 8778 NPrTT= 46179 LenC2= 7740 LenP2D= 25902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.84D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00872 0.00921 0.01119 0.01318 0.01350 0.01417 0.01450 0.01629 0.01630 0.01732 0.01806 0.01845 0.01940 0.02056 0.02083 0.02123 0.02177 0.02179 0.02194 0.02222 0.02364 0.07506 0.07641 0.07738 0.07836 0.14305 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16138 0.16309 0.20190 0.22498 0.23957 0.24669 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25286 0.25437 0.27109 0.29549 0.32875 0.34156 0.34172 0.34231 0.34281 0.34329 0.34498 0.35091 0.35218 0.35284 0.35909 0.37440 0.39150 0.39890 0.41640 0.42135 0.42546 0.44615 0.45726 0.46259 0.46439 0.46468 0.47781 0.49580 0.54162 0.65374 0.66607 0.89310 0.93686 RFO step: Lambda=-1.54060455D-05. 1 2 3 0.00166022 0.00000349 0.00000000 0.00000360 0.00000223 0.00000223 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 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 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 2.64975 2.38188 2.38099 2.65278 2.66052 2.79896 2.67517 2.73301 2.80050 2.51001 2.63930 2.50828 2.64936 2.72963 2.68561 2.78065 2.84941 2.68553 2.08599 2.08601 2.07864 2.65507 2.06319 2.63449 2.06469 2.67319 2.06732 2.08289 2.07783 2.08287 2.11104 2.10369 2.06846 2.18298 2.06812 2.03209 2.05383 2.09598 2.06477 2.13441 2.08401 2.07201 2.02896 2.18221 2.17542 2.06603 2.04174 2.13236 2.05576 2.09506 2.13932 2.14794 1.99592 1.92404 1.92407 1.86694 1.91429 1.91708 1.91696 2.09521 2.10933 2.07864 2.07028 2.07657 2.13633 2.07602 2.13964 2.06753 2.08477 2.11132 2.08710 2.08293 2.06322 2.13703 1.91752 1.88135 1.91741 1.93018 1.88730 1.93031 0.00006 -3.14147 -3.14158 0.00008 3.14133 -0.00023 -0.00022 3.14140 1.05762 -1.05829 3.14132 -2.08401 2.08326 -0.00031 3.14119 0.00018 -0.00014 -3.14116 -3.13998 -0.00053 0.00137 3.14081 2.10357 -0.00090 -2.10546 -1.03779 3.14092 1.03636 -0.00022 -3.14144 0.00002 -3.14155 3.14127 -0.00036 3.13996 0.00060 0.00006 -3.14156 -3.14159 -0.00002 3.14155 0.00001 0.00002 -3.14152 0.00033 3.14155 -3.14123 -0.00001 0.00033 3.14134 -3.14092 0.00010 3.14158 -0.00001 0.00001 -3.14158 -0.00001 -3.14158 3.14154 -0.00004 3.14158 0.00001 -0.00002 -3.14159 -3.14158 -0.00001 -0.00001 3.14157 0.00066 -0.00076 -0.00108 -0.00104 0.00038 0.00009 -0.00052 -0.00048 -0.00032 0.00036 -0.00095 -0.00037 0.00032 -0.00014 0.00019 -0.00028 -0.00072 0.00034 -0.00008 -0.00008 -0.00028 -0.00056 0.00006 -0.00066 -0.00009 -0.00002 -0.00014 -0.00010 -0.00015 -0.00010 -0.00004 0.00001 0.00003 0.00010 -0.00014 0.00004 0.00023 -0.00021 0.00002 0.00005 -0.00006 0.00017 0.00017 -0.00034 -0.00055 -0.00007 0.00062 0.00018 -0.00010 -0.00008 0.00052 -0.00022 -0.00030 -0.00004 -0.00004 0.00001 0.00011 -0.00002 -0.00002 0.00003 -0.00010 0.00006 -0.00008 0.00000 0.00008 0.00044 -0.00057 0.00013 -0.00001 0.00012 -0.00011 0.00010 -0.00030 0.00021 -0.00010 0.00009 -0.00008 0.00001 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00008 0.00005 -0.00008 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00009 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00187 0.00056 -0.00019 -0.00075 0.00187 0.00131 -0.00009 0.00003 0.00051 0.00086 -0.00077 0.00070 0.00059 0.00018 0.00064 -0.00171 -0.00130 0.00075 -0.00026 -0.00026 -0.00005 -0.00040 -0.00023 -0.00111 -0.00020 -0.00030 -0.00024 -0.00018 -0.00013 -0.00018 0.00013 0.00045 -0.00057 -0.00026 0.00037 -0.00012 0.00055 -0.00119 -0.00025 0.00048 -0.00023 -0.00054 -0.00004 0.00058 -0.00037 -0.00018 0.00054 -0.00002 0.00006 -0.00003 -0.00049 0.00053 -0.00004 -0.00087 -0.00088 0.00066 -0.00001 0.00056 0.00057 0.00017 -0.00053 0.00036 -0.00050 -0.00022 0.00072 -0.00048 0.00012 0.00036 -0.00046 0.00104 -0.00057 0.00001 -0.00107 0.00106 -0.00035 0.00021 -0.00035 0.00016 0.00016 0.00016 -0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00057 0.00061 0.00002 -0.00054 0.00063 0.00004 -0.00003 0.00014 -0.00004 0.00013 0.00024 -0.00027 0.00026 -0.00026 0.00013 0.00001 -0.00011 0.00012 0.00000 -0.00012 -0.00005 0.00008 0.00004 0.00003 -0.00002 -0.00003 -0.00033 0.00020 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00011 0.00003 -0.00010 0.00009 -0.00008 0.00021 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00072 -0.00093 -0.00104 -0.00236 -0.00008 -0.00037 -0.00096 -0.00100 -0.00105 0.00043 -0.00205 -0.00078 0.00065 -0.00020 0.00026 0.00004 -0.00147 0.00059 -0.00002 -0.00003 -0.00087 -0.00108 0.00038 -0.00088 -0.00012 0.00038 -0.00022 -0.00015 -0.00036 -0.00014 -0.00019 0.00006 0.00013 0.00062 -0.00078 0.00015 0.00059 -0.00030 -0.00010 -0.00008 0.00018 0.00028 0.00092 -0.00120 -0.00175 -0.00011 0.00187 0.00055 -0.00041 -0.00014 0.00209 -0.00084 -0.00125 0.00031 0.00031 -0.00114 0.00121 -0.00039 -0.00036 -0.00013 -0.00035 0.00049 -0.00033 -0.00005 0.00038 0.00209 -0.00234 0.00026 0.00002 0.00039 -0.00041 0.00042 -0.00083 0.00040 -0.00029 0.00001 -0.00018 0.00003 0.00044 -0.00002 0.00025 0.00009 0.00017 0.00001 0.00004 0.00002 0.00012 0.00010 0.00108 -0.00083 0.00011 0.00100 -0.00091 0.00002 0.00041 -0.00184 0.00039 -0.00186 -0.00532 0.00386 -0.00530 0.00387 -0.00016 -0.00003 0.00009 -0.00018 -0.00005 0.00007 0.00065 -0.00075 -0.00034 -0.00031 0.00111 0.00113 0.00618 -0.00335 -0.00010 -0.00013 0.00005 0.00002 0.00013 0.00009 -0.00003 -0.00007 -0.00051 0.00088 -0.00052 0.00086 -0.00145 0.00081 -0.00275 -0.00049 -0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00005 0.00003 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00004 0.00258 -0.00038 -0.00122 -0.00311 0.00179 0.00094 -0.00105 -0.00097 -0.00053 0.00129 -0.00283 -0.00008 0.00124 -0.00002 0.00089 -0.00167 -0.00277 0.00134 -0.00029 -0.00029 -0.00092 -0.00148 0.00015 -0.00198 -0.00032 0.00008 -0.00046 -0.00033 -0.00049 -0.00033 -0.00007 0.00051 -0.00044 0.00037 -0.00040 0.00003 0.00113 -0.00149 -0.00035 0.00041 -0.00005 -0.00026 0.00088 -0.00062 -0.00212 -0.00029 0.00241 0.00053 -0.00035 -0.00017 0.00159 -0.00031 -0.00129 -0.00057 -0.00057 -0.00047 0.00119 0.00017 0.00021 0.00004 -0.00088 0.00085 -0.00083 -0.00027 0.00110 0.00160 -0.00223 0.00061 -0.00044 0.00143 -0.00099 0.00044 -0.00190 0.00146 -0.00065 0.00022 -0.00053 0.00020 0.00059 0.00014 0.00021 0.00008 0.00015 0.00001 0.00005 0.00005 0.00011 0.00011 0.00052 -0.00023 0.00013 0.00046 -0.00028 0.00007 0.00039 -0.00170 0.00035 -0.00173 -0.00508 0.00359 -0.00505 0.00362 -0.00003 -0.00002 -0.00002 -0.00006 -0.00005 -0.00005 0.00060 -0.00067 -0.00030 -0.00028 0.00110 0.00110 0.00584 -0.00314 -0.00010 -0.00012 0.00004 0.00001 0.00012 0.00008 -0.00002 -0.00006 -0.00048 0.00077 -0.00049 0.00077 -0.00137 0.00073 -0.00254 -0.00045 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 2.65234 2.38150 2.37977 2.64967 2.66231 2.79990 2.67412 2.73203 2.79996 2.51129 2.63648 2.50819 2.65060 2.72960 2.68650 2.77898 2.84664 2.68687 2.08571 2.08572 2.07772 2.65359 2.06334 2.63251 2.06437 2.67327 2.06686 2.08256 2.07734 2.08254 2.11097 2.10420 2.06802 2.18335 2.06771 2.03212 2.05496 2.09449 2.06441 2.13481 2.08396 2.07175 2.02984 2.18160 2.17330 2.06574 2.04415 2.13288 2.05541 2.09489 2.14091 2.14764 1.99464 1.92347 1.92350 1.86647 1.91548 1.91726 1.91717 2.09525 2.10845 2.07949 2.06945 2.07630 2.13744 2.07761 2.13741 2.06815 2.08432 2.11275 2.08611 2.08336 2.06133 2.13850 1.91687 1.88157 1.91688 1.93038 1.88789 1.93045 0.00027 -3.14140 -3.14142 0.00009 3.14138 -0.00018 -0.00011 3.14151 1.05814 -1.05852 3.14145 -2.08355 2.08297 -0.00024 3.14158 -0.00152 0.00021 3.14029 3.13813 0.00305 -0.00368 -3.13876 2.10354 -0.00093 -2.10548 -1.03785 3.14087 1.03631 0.00038 3.14107 -0.00028 3.14136 -3.14082 0.00075 -3.13738 -0.00254 -0.00004 3.14151 -3.14156 -0.00001 -3.14151 0.00009 0.00000 -3.14158 -0.00015 -3.14086 3.14147 0.00076 -0.00104 -3.14112 3.13972 -0.00035 3.14156 -0.00003 0.00001 -3.14158 0.00000 -3.14159 3.14159 -0.00001 -3.14159 0.00000 0.00000 3.14159 3.14158 0.00000 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001078 0.000250 0.006458 0.001661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.448800e-05 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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 13 13 13 14 14 15 15 17 17 19 19 19 18 12 16 8 9 13 12 16 19 10 11 9 16 11 14 10 12 15 20 21 22 17 23 18 24 18 25 26 27 28 1.4022 1.2604 1.26 1.4038 1.4079 1.4811 1.4156 1.4462 1.482 1.3282 1.3967 1.3273 1.402 1.4445 1.4212 1.4715 1.5078 1.4211 1.1039 1.1039 1.1 1.405 1.0918 1.3941 1.0926 1.4146 1.094 1.1022 1.0995 1.1022 -DE/DX = 0.0007|-DE/DX = -0.0008|-DE/DX = -0.0011|-DE/DX = -0.001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 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 8 8 9 12 12 16 10 9 4 4 11 4 4 7 6 6 9 6 6 8 2 2 5 4 4 4 20 20 21 8 8 17 11 11 18 3 3 5 14 14 18 1 1 15 5 5 5 26 26 27 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 13 13 16 19 19 11 16 11 14 14 7 10 10 9 12 12 8 15 15 5 10 10 20 21 22 21 22 22 17 23 23 18 24 24 5 7 7 18 25 25 15 17 17 26 27 28 27 28 28 120.9534 120.5324 118.5142 125.0754 118.4944 116.4301 117.6758 120.0909 118.3024 122.2924 119.4052 118.7174 116.2509 125.0317 124.6424 118.3746 116.9831 122.1751 117.7866 120.0383 122.5738 123.0681 114.358 110.2394 110.2412 106.9679 109.6805 109.8407 109.8339 120.0468 120.8558 119.0974 118.6184 118.9787 122.4029 118.9469 122.5922 118.4608 119.4482 120.9696 119.5821 119.3429 118.214 122.4431 109.8656 107.7936 109.8594 110.5913 108.1342 110.5984 -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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 9 13 13 8 8 13 13 8 8 8 9 9 9 16 16 19 19 12 12 19 19 12 12 12 16 16 16 11 11 10 10 16 16 9 9 4 4 14 14 4 4 11 11 4 4 7 7 6 6 9 9 6 6 8 8 8 8 23 23 11 11 24 24 14 14 25 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 8 8 8 8 9 9 9 9 13 13 13 13 13 13 12 12 12 12 16 16 16 16 19 19 19 19 19 19 10 10 11 11 9 9 16 16 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 11 14 11 14 7 10 7 10 20 21 22 20 21 22 2 10 2 10 3 7 3 7 26 27 28 26 27 28 9 12 8 15 4 10 3 5 6 15 6 15 17 23 17 23 6 12 6 12 2 5 2 5 18 24 18 24 18 25 18 25 1 17 1 17 1 15 1 0.0034 -179.9932 -179.999 0.0044 179.985 -0.0133 -0.0127 179.989 60.5974 -60.6358 179.9844 -119.4049 119.3619 -0.0178 179.9771 0.0101 -0.0083 180.0247 180.0926 -0.0306 0.0783 -180.045 120.5256 -0.0518 -120.6342 -59.461 179.9615 59.3792 -0.0128 180.0087 0.0013 180.0026 -180.0185 -0.0204 -180.0934 0.0346 0.0033 180.002 -180.0 -0.0013 -180.0022 0.0005 0.0013 -179.996 0.0189 -180.0023 180.0208 -0.0004 0.0188 -180.0144 180.0387 0.0055 179.9991 -0.0004 0.0004 -179.9991 -0.0004 -179.9994 179.997 -0.002 -180.0005 0.0006 -0.0011 180.0 180.0005 -0.0006 -0.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 0 251.15240319999987 AuxInfo=1/0/N:13,19,17,14,15,18,11,8,10,9,12,16,1,6,7,4,5,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1/rA:28FO1O1NNN2N2C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4;s4s7;s6s9;s6s8;s2s5s10;s4;s8;s11;s3s5s7;s14;s1s15s17;s5;s13;s13;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.143347 0.000000 9.760906 4.651155 0.000000 5.575840 4.813419 4.642174 0.000000 8.315301 2.352302 2.302024 4.202019 0.000000 4.767056 2.660988 5.295558 2.829368 3.568182 0.000000 7.650130 4.100917 2.258779 2.383600 2.416240 3.575916 0.000000 4.164781 4.975202 5.878621 1.411914 5.013424 2.461867 3.646531 0.000000 6.355691 3.706330 3.462406 1.389788 2.814376 2.442238 1.297862 2.427974 0.000000 5.937801 2.340569 4.001446 2.473129 2.397392 1.294121 2.391848 2.797519 1.499205 0.000000 3.650334 4.064321 6.119326 2.424285 4.732165 1.403608 4.075326 1.409450 2.781632 2.334787 0.000000 7.131203 1.221584 3.585826 3.851855 1.387914 2.372551 2.882914 4.289801 2.613217 1.492780 3.686347 0.000000 6.429342 6.157556 4.980546 1.461977 5.170149 4.291046 2.908075 2.464875 2.491620 3.842606 3.752379 5.102724 0.000000 3.637534 6.323309 7.121788 2.485049 6.409154 3.719985 4.863600 1.407411 3.739216 4.200337 2.413271 5.690779 2.882502 0.000000 2.366730 4.858598 7.489168 3.715127 5.952514 2.400610 5.477297 2.439477 4.184719 3.587926 1.403247 4.768092 4.904344 2.776097 0.000000 8.566946 3.632176 1.234067 3.663472 1.414105 4.061525 1.378371 4.790059 2.364949 2.767430 4.917974 2.477955 4.285369 6.096814 6.274294 0.000000 2.364917 6.854943 8.323235 3.757334 7.350578 4.196988 6.083707 2.445486 4.872296 5.003171 2.794789 6.439031 4.279744 1.397243 2.402591 7.230642 0.000000 1.338899 6.230530 8.484396 4.237066 7.157530 3.687206 6.340972 2.825885 5.052345 4.760981 2.429385 6.054413 5.119728 2.413627 1.391332 7.307760 1.388630 0.000000 9.567524 2.850344 2.732512 5.657879 1.458267 4.803197 3.729291 6.452235 4.268828 3.754949 6.068236 2.437791 6.576645 7.853386 7.202716 2.459970 8.752736 8.469584 0.000000 6.406449 6.764279 5.661472 2.116786 5.863199 4.785133 3.651445 2.775108 3.209210 4.463029 4.098682 5.751238 1.095786 2.860335 5.109886 4.997648 4.188499 5.150907 7.261220 0.000000 6.406633 6.763802 5.659655 2.116699 5.862260 4.784990 3.649944 2.775354 3.208422 4.462706 4.098694 5.750763 1.095713 2.860978 5.109920 4.996015 4.189008 5.151159 7.260449 1.790500 0.000000 7.472515 6.286712 4.257999 2.130501 4.903273 4.825347 2.493909 3.398899 2.610142 4.100702 4.553519 5.132942 1.095135 3.969133 5.809584 3.791844 5.365594 6.149227 6.214826 1.756838 1.756856 0.000000 4.489332 7.147008 7.320068 2.767005 6.936904 4.631366 5.088455 2.180934 4.146272 4.907711 3.414298 6.392686 2.572285 1.086819 3.861952 6.415363 2.126626 3.377937 8.395095 2.362508 2.363518 3.645624 0.000000 2.601867 4.634444 7.907308 4.586741 6.126527 2.616540 6.064626 3.425095 4.813026 3.908082 2.164180 4.821338 5.870989 3.863608 1.087540 6.673940 3.383490 2.142682 7.237274 6.113411 6.113331 6.713349 4.949275 0.000000 2.614918 7.940475 9.262662 4.636741 8.397062 5.283046 7.007541 3.424823 5.842783 6.069694 3.880887 7.516330 4.911526 2.155243 3.388690 8.207732 1.086116 2.148687 9.811086 4.689572 4.690205 6.005672 2.435920 4.280584 0.000000 10.175033 3.601408 2.689725 6.073464 2.085602 5.442398 4.021794 6.950715 4.706495 4.358122 6.656434 3.152122 6.877809 8.331030 7.820152 2.720165 9.280267 9.056501 1.094703 7.662783 7.451541 6.424869 8.812824 7.891130 10.322350 0.000000 9.510137 2.430596 3.812522 6.200349 2.127527 4.833666 4.540845 6.799397 4.842225 4.007033 6.194606 2.528889 7.269568 8.205203 7.178439 3.395170 8.963885 8.513161 1.092791 7.937508 7.937260 7.030556 8.857494 7.048118 10.043145 1.785171 0.000000 10.176165 3.603175 2.688419 6.072592 2.085644 5.443107 4.020749 6.950481 4.705822 4.358230 6.656924 3.152734 6.876384 8.330758 7.821138 2.719550 9.280484 9.057275 1.094582 7.451235 7.660457 6.422812 8.812148 7.892606 10.322494 1.774503 1.785085 0.000000 0.8707085 0.2271923 0.1805910 -14.04144 -14.00460 -10.03686 -10.02511 -10.02332 -10.01817 -9.99858 -9.98461 -9.98222 -9.95896 -9.95281 -9.95183 -9.94261 -9.92782 -1.16303 -1.00579 -0.98403 -0.96577 -0.90200 -0.89585 -0.86562 -0.82460 -0.73728 -0.73060 -0.70911 -0.68743 -0.64756 -0.63339 -0.60391 -0.58979 -0.56003 -0.54758 -0.53853 -0.51106 -0.49000 -0.47164 -0.46880 -0.45753 -0.44764 -0.43765 -0.43435 -0.42756 -0.40675 -0.40458 -0.38686 -0.38457 -0.38148 -0.37653 -0.37481 -0.37163 -0.35656 -0.34171 -0.33990 -0.33079 -0.28716 -0.26404 -0.26106 -0.24496 -0.24031 -0.22274 -0.22172 -0.21313 -0.14131 -0.08167 -0.06810 -0.03468 -0.01497 0.03957 0.05406 0.06322 0.06504 0.08788 0.09414 0.10163 0.10288 0.11242 0.11989 0.13098 0.13613 0.14458 0.14704 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6.199532 2.501119 7.130335 8.190069 7.239885 3.397800 8.983319 8.545146 1.099541 7.808975 7.808608 6.726056 8.794566 7.132198 10.069625 1.810068 0.000000 10.364275 3.571917 2.690001 6.082591 2.126230 5.577147 4.084631 7.001053 4.702848 4.455446 6.754325 3.216642 6.793344 8.379891 7.964473 2.763124 9.362285 9.156307 1.102207 7.370114 7.584772 6.177509 8.804346 8.054340 10.409904 1.784933 1.810137 0.000000 0.8676432 0.2211671 0.1766421 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= 201 201 201 201 201 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 46179 LenC2= 7720 LenP2D= 25787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.36D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -930.450014107891 -930.419464610698 0.030549497193 -930.415683187818 0.003781422880 -928.295160881106 2.120522306712 -928.295208083563 -0.000047202457 -927.364606243262 0.930601840301 -925.952740724419 1.411865518843 -920.061360566228 5.891380158191 -930.305047519252 -10.243686953023 -930.361476324108 -0.056428804857 -930.762722035456 -0.401245711348 -930.806309628188 -0.043587592731 -930.832533747316 -0.026224119129 -930.836547577103 -0.004013829786 -930.837480830913 -0.000933253810 -930.837614928849 -0.000134097936 -930.837624030997 -0.000009102148 -930.837624792843 -0.000000761845 -930.837624887998 -0.000000095155 -930.837624932811 -0.000000044813 -930.837624937331 -0.000000004520 -930.837624939784 -0.000000002453 -930.837624940320 -0.000000000537 -930.837624940349 -0.000000000029 -930.837624940379 -0.000000000030 -930.837624940 25 9.277207933803e+02 -4.937285151775e+03 1.697943621023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85392442e+00 1.33749414e+00 -1.95433148e-03 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 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.039362650 -0.025379112 0.000020121 -0.015364967 -0.053446446 -0.000051872 -0.040017571 0.011775639 0.000085803 0.004357502 -0.000018330 -0.000001082 -0.004649376 -0.020592422 -0.000048249 0.031927198 -0.022208118 -0.000005548 0.007220466 0.039214837 0.000064410 -0.004050115 0.012158725 -0.000007029 -0.007557219 -0.040569863 -0.000029882 0.013803053 0.031932997 0.000015133 -0.012915941 -0.017490156 -0.000000331 0.019011717 0.046806864 0.000109157 -0.006922242 0.011773750 -0.000045501 0.001238031 0.012799385 -0.000005903 0.007553926 -0.014910135 -0.000004870 0.016615683 0.003093467 -0.000186244 0.005874128 0.014751933 -0.000010144 -0.039709550 0.012558216 -0.000002593 -0.014156068 0.003404591 0.000102540 0.004833964 0.000230102 -0.004204621 0.004845800 0.000263440 0.004250000 -0.006959193 -0.006976180 0.000010131 -0.001350550 0.004047388 -0.000001140 -0.004547469 -0.003970321 -0.000000965 0.005189053 0.002450092 0.000001562 -0.005399196 0.000696110 0.003222496 0.007182087 -0.003151999 0.000003108 -0.005415798 0.000755545 -0.003278484 0.053446446 0.015515404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -930.859976456868 -930.860060724911 -0.000084268043 -930.860022544347 0.000038180563 -930.860084364193 -0.000061819846 -930.860093892924 -0.000009528731 -930.860093989744 -0.000000096820 -930.860094039511 -0.000000049768 -930.860094045793 -0.000000006282 -930.860094046102 -0.000000000308 -930.860094046132 -0.000000000030 -930.860094046122 0.000000000009 -930.860094046131 -0.000000000008 -930.860094046 12 9.266958112029e+02 -4.907117685104e+03 1.683470588449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.302025 -18.759114 -18.751634 -14.111229 -14.064490 -14.056432 -14.016405 -10.039127 -10.029436 -10.029047 -10.025638 -10.009528 -9.997557 -9.993411 -9.964197 -9.962375 -9.960591 -9.954098 -9.927243 -1.132490 -0.988957 -0.965218 -0.964506 -0.904013 -0.884132 -0.852475 -0.822423 -0.740795 -0.732646 -0.710690 -0.683280 -0.645661 -0.631876 -0.597538 -0.586488 -0.559868 -0.545949 -0.531008 -0.499356 -0.491835 -0.470107 -0.465969 -0.451603 -0.440930 -0.437167 -0.425252 -0.424028 -0.408031 -0.401581 -0.388984 -0.387268 -0.375043 -0.374789 -0.373778 -0.365823 -0.352978 -0.342928 -0.338910 -0.332782 -0.289943 -0.274446 -0.266283 -0.240560 -0.239975 -0.232637 -0.225497 -0.217601 -0.153334 -0.090402 -0.076389 -0.046188 -0.025757 0.019879 0.040027 0.048478 0.064252 0.080884 0.085029 0.087032 0.096958 0.110892 0.115599 0.117376 0.130757 0.136671 0.142444 0.145034 0.154500 0.172542 0.175683 0.183830 0.185225 0.189219 0.206157 0.213287 0.214617 0.232553 0.236772 0.237288 0.246182 0.254603 0.257955 0.262095 0.269027 0.280470 0.295761 0.299005 0.299370 0.305227 0.306295 0.323030 0.328537 0.331441 0.337955 0.343076 0.347684 0.347789 0.356841 0.364318 0.376666 0.380648 0.387811 0.406234 0.417319 0.419930 0.428371 0.440395 0.446708 0.466058 0.475631 0.496377 0.497430 0.504466 0.518407 0.522695 0.552345 0.560432 0.569963 0.590459 0.593765 0.609154 0.618441 0.639602 0.669451 0.690870 0.702907 0.721733 0.722158 0.745426 0.771886 0.780258 0.804551 0.808960 0.832885 0.847112 0.865604 0.871967 0.883953 0.895951 0.914184 0.917483 0.934499 0.940805 0.949074 0.958415 0.984469 1.001943 1.006934 1.037257 1.049604 1.063276 1.073703 1.104247 1.119891 1.125692 1.156083 1.175568 1.190976 1.212997 1.251417 1.271069 1.401675 1.410042 1.418110 1.483207 1.512087 1.676363 1.699862 1.915642 22.222161 22.340637 22.419562 22.470189 22.525282 22.528179 22.542713 22.565867 22.604774 22.626125 22.638785 22.719789 31.467592 31.476408 31.521214 31.537838 41.539414 41.546468 52.964793 37.167711 29.117080 29.117158 22.045281 22.045211 22.044678 22.044309 15.958257 15.954547 15.955913 15.957133 15.954553 15.952488 15.953759 15.954406 15.954297 15.956333 15.952856 15.956995 3.665014 2.165399 2.067259 2.476493 2.030888 2.190752 2.081943 1.702883 1.717737 1.882590 1.629147 1.597701 1.869157 1.732806 1.687995 1.783444 1.667245 1.743517 1.574318 2.297243 1.489243 1.089174 1.690620 1.702944 1.255604 1.162201 1.665645 1.846164 1.831703 1.408984 1.424282 1.748620 1.383966 1.934413 2.257329 1.431880 1.643981 2.768377 1.531926 1.517025 1.685981 1.957190 1.453011 2.405217 2.079328 1.986791 1.897099 2.492714 1.839046 1.862317 1.596587 2.110126 2.177850 2.463632 1.875814 2.157435 1.413683 1.718600 1.622410 2.252127 1.813032 1.564721 1.305606 1.754997 1.611776 2.045279 1.094928 1.918125 2.258821 0.874040 1.464549 1.957690 1.306440 1.944789 1.602346 1.953658 1.308915 2.076903 1.278310 1.572942 1.493784 1.584053 1.715266 1.289140 1.912456 1.503451 2.010375 2.231646 1.333685 2.047552 1.402514 1.825416 1.837743 2.212173 1.326365 2.081396 1.441748 2.459654 2.115522 2.355076 1.900529 1.461525 2.181205 2.274059 1.403202 2.645822 2.513902 2.536155 1.411248 2.307538 2.939207 3.347756 1.586711 1.983852 2.238925 3.311578 2.068408 2.129887 3.228815 2.121649 2.429096 3.021208 2.163137 1.995719 2.325678 2.371522 2.405940 2.410576 2.287240 2.381517 2.386105 2.565475 2.563791 2.529848 2.651412 2.877490 2.925020 3.353607 2.689776 2.901722 2.678447 2.808762 2.976833 2.892685 2.961522 2.873693 2.794366 2.809231 2.750899 2.817470 2.553865 2.812710 2.540329 2.808982 2.823123 2.905350 2.931035 2.832387 2.878392 2.881189 2.780381 2.806589 3.483718 3.560948 3.951317 4.107973 4.192534 5.137022 5.186710 6.405978 57.409327 57.415827 57.399588 57.408513 57.403796 57.394438 57.401343 57.395209 57.398062 57.388729 57.397871 57.383009 80.073236 80.071386 80.066585 80.070787 105.845248 105.843043 135.434570 9.266958112029D+02 PT1122.700S 2017-07-19T01:21:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F O O N N N N C C C C C C C C C C C C H H H H H H H H H -0.159272 -0.174466 -0.190541 -0.144109 -0.186455 0.122875 -0.019770 0.346681 0.118810 -0.233534 0.062473 0.192732 -0.689903 -0.290355 -0.522095 0.000313 -0.408583 0.367795 -0.616146 0.247531 0.247603 0.314511 0.263853 0.304033 0.268372 0.256253 0.265100 0.256296 0.00000 -14.05643 -14.01641 -10.03913 -10.02944 -10.02905 -10.02564 -10.00953 -9.99756 -9.99341 -9.96420 -9.96238 -9.96059 -9.95410 -9.92724 -1.13249 -0.98896 -0.96522 -0.96451 -0.90401 -0.88413 -0.85247 -0.82242 -0.74079 -0.73265 -0.71069 -0.68328 -0.64566 -0.63188 -0.59754 -0.58649 -0.55987 -0.54595 -0.53101 -0.49936 -0.49184 -0.47011 -0.46597 -0.45160 -0.44093 -0.43717 -0.42525 -0.42403 -0.40803 -0.40158 -0.38898 -0.38727 -0.37504 -0.37479 -0.37378 -0.36582 -0.35298 -0.34293 -0.33891 -0.33278 -0.28994 -0.27445 -0.26628 -0.24056 -0.23998 -0.23264 -0.22550 -0.21760 -0.15333 -0.09040 -0.07639 -0.04619 -0.02576 0.01988 0.04003 0.04848 0.06425 0.08088 0.08503 0.08703 0.09696 0.11089 0.11560 0.11738 0.13076 0.13667 0.14244 0.14503 0.15450 0.17254 0.17568 0.18383 0.18522 0.18922 0.20616 0.21329 0.21462 0.23255 0.23677 0.23729 0.24618 0.25460 0.25796 0.26210 0.26903 0.28047 0.29576 0.29900 0.29937 0.30523 0.30630 0.32303 0.32854 0.33144 0.33795 0.34308 0.34768 0.34779 0.35684 0.36432 0.37667 0.38065 0.38781 0.40623 0.41732 0.41993 0.42837 0.44039 0.44671 0.46606 0.47563 0.49638 0.49743 0.50447 0.51841 0.52270 0.55235 0.56043 0.56996 0.59046 0.59376 0.60915 0.61844 0.63960 0.66945 0.69087 0.70291 0.72173 0.72216 0.74543 0.77189 0.78026 0.80455 0.80896 0.83288 0.84711 0.86560 0.87197 0.88395 0.89595 0.91418 0.91748 0.93450 0.94080 0.94907 0.95842 0.98447 1.00194 1.00693 1.03726 1.04960 1.06328 1.07370 1.10425 1.11989 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13099 0.86131 1.02722 0.91634 1.17677 1.34310 1.39574 0.37797 0.45572 0.50445 1.13255 0.85912 0.97874 0.86083 1.32340 1.03432 1.00845 0.44077 0.20894 0.36475 1.13255 0.85914 0.97859 0.85426 1.10827 1.25413 1.00693 0.25575 0.38810 0.37228 1.15920 0.83098 0.82509 0.73633 0.97483 0.98137 1.11799 0.04764 0.10062 0.40600 1.15930 0.83093 0.83174 0.71768 0.97001 0.96382 1.12452 0.11161 0.08359 0.43806 1.15983 0.83011 0.89758 0.78177 0.93081 1.18028 0.78721 -0.15362 0.23549 0.24609 1.15962 0.83041 0.87371 0.74192 0.90131 1.13998 0.92978 -0.12909 0.32473 0.31352 1.17434 0.81395 0.76555 0.31480 0.86385 0.91313 0.81031 -0.09796 -0.08032 0.19026 1.17435 0.81404 0.77468 0.26548 0.86527 0.90703 0.79504 -0.06627 0.10164 0.19505 1.17434 0.81391 0.76674 0.45582 0.90868 0.89205 0.78812 -0.01763 0.13440 0.22132 1.17431 0.81398 0.76222 0.37255 0.89397 0.89005 0.82140 -0.05861 0.04029 0.22928 1.17449 0.81393 0.78737 0.23783 0.87578 0.86651 0.75811 0.09182 0.04663 0.16572 1.17421 0.81433 0.73383 0.73518 1.01596 0.72921 0.95558 0.25130 0.07117 0.18651 1.17431 0.81409 0.74871 0.54740 0.89742 0.95050 0.78962 -0.02640 0.14087 0.25574 1.17433 0.81402 0.75310 0.58896 0.90258 0.96713 0.76385 0.11604 0.19841 0.21859 1.17448 0.81427 0.79103 0.23301 0.88527 0.83176 0.77929 0.07368 0.21209 0.17675 1.17437 0.81408 0.75382 0.57693 0.95498 0.90690 0.75619 0.14398 0.06460 0.23271 1.17449 0.81400 0.77974 0.31353 0.76282 0.89232 0.84207 -0.02445 -0.11875 0.19690 1.17424 0.81435 0.73594 0.70213 0.78299 0.94369 0.96521 0.08177 0.17690 0.22099 0.50858 0.24684 0.50858 0.24682 0.49690 0.17658 0.51389 0.21879 0.50295 0.19153 0.50765 0.22396 0.50779 0.23790 0.50421 0.22985 0.50780 0.23792 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 F O O N N N N C C C C C C C C C C C C H H H H H H H H H -0.189617 -0.211870 -0.209992 -0.180040 -0.231256 0.104438 -0.085873 0.332082 0.173701 -0.137758 0.060559 0.181807 -0.667280 -0.292276 -0.497009 0.028375 -0.378578 0.367338 -0.598204 0.244576 0.244604 0.326521 0.267322 0.305520 0.268387 0.254305 0.265938 0.254280 0.00000 1.98889717e+00 1.46623878e+00 -1.18991312e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0553 3.7268 -0.0030 6.2805 -118.0722 -114.2760 -107.3840 19.8099 0.0099 -0.0040 -4.8281 -1.0320 5.8601 19.8099 0.0099 -0.0040 29.7895 42.5599 0.0708 62.3498 -26.2988 -0.0245 -5.1757 -4.3970 0.0141 0.0175 -5751.8604 -1548.5363 -117.8178 496.1896 0.0034 -29.4948 0.0147 -0.1765 0.0288 -1245.0059 -924.8781 -276.6330 -0.0330 -0.0324 -16.4053 0 -930.860094 3.735E-9 4.869E-4 -3.5895943,-0.7672422,4.3568364,14.7281391,0.0073555,-0.0030101 C01 [X(C12H9F1N4O2)] 1.9888972 1.4662388 -0.0011899 @ 0.000641832 -0.000203413 -0.000000306 0.000347090 0.000740819 -0.000020862 0.001147468 -0.000156407 -0.000118147 0.001219926 -0.000382795 0.000004040 0.000444108 0.000481863 -0.000076442 0.001282218 0.000527619 -0.000013695 0.000373298 0.000151962 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AuxInfo=1/0/N:13,19,17,14,15,18,11,8,10,9,12,16,1,6,7,4,5,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1/rA:28FO1O1NNN2N2C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4;s4s7;s6s9;s6s8;s2s5s10;s4;s8;s11;s3s5s7;s14;s1s15s17;s5;s13;s13;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000144540 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H9FN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.15240319999987 0 1 AuxInfo=1/0/N:13,19,17,14,15,18,11,8,10,9,12,16,1,6,7,4,5,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1/rA:28FO1O1NNN2N2C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4;s4s7;s6s9;s6s8;s2s5s10;s4;s8;s11;s3s5s7;s14;s1s15s17;s5;s13;s13;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7791.inp" -scrdir="/scratch/" chk=000144540-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 000144540 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 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001831 0.000487 0.005443 0.001831 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.655464e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1366.0911628081 208 492 208 67 67 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 28 28 28 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 0 251.15240319999987 AuxInfo=1/0/N:13,19,17,14,15,18,11,8,10,9,12,16,1,6,7,4,5,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1/rA:28FO1O1NNN2N2C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4;s4s7;s6s9;s6s8;s2s5s10;s4;s8;s11;s3s5s7;s14;s1s15s17;s5;s13;s13;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.438197 0.000000 9.924782 4.681231 0.000000 5.617254 4.874608 4.689219 0.000000 8.453169 2.348200 2.333036 4.167120 0.000000 4.826245 2.829040 5.462349 2.854269 3.668453 0.000000 7.733470 4.189096 2.335828 2.353665 2.447392 3.698835 0.000000 4.214015 5.105688 5.946302 1.403792 5.021504 2.487104 3.642412 0.000000 6.429523 3.715281 3.524976 1.407887 2.759431 2.480203 1.327323 2.446599 0.000000 6.003943 2.436451 4.134148 2.445386 2.457312 1.328238 2.483794 2.783155 1.471455 0.000000 3.705138 4.224437 6.241906 2.445377 4.788518 1.396658 4.140722 1.444457 2.813516 2.331982 0.000000 7.262769 1.260435 3.653366 3.809501 1.415641 2.437495 2.928810 4.290592 2.540111 1.507844 3.718451 0.000000 6.522791 6.181401 4.904964 1.481143 5.059553 4.335215 2.756145 2.505394 2.483317 3.810525 3.816005 5.023420 0.000000 3.702732 6.489197 7.163249 2.474264 6.418961 3.766471 4.827905 1.421164 3.760024 4.202332 2.474258 5.710150 2.916442 0.000000 2.413614 5.082194 7.639156 3.747354 6.052467 2.412635 5.561840 2.482169 4.234611 3.617106 1.421120 4.849347 4.987204 2.853617 0.000000 8.699492 3.687960 1.259969 3.649358 1.446246 4.203141 1.401982 4.811457 2.365024 2.874910 5.004206 2.539433 4.155592 6.097254 6.392061 0.000000 2.417166 7.058611 8.388635 3.746625 7.389326 4.230309 6.070748 2.448122 4.894212 5.010097 2.834175 6.483430 4.321355 1.405002 2.461814 7.259232 0.000000 1.402190 6.437887 8.570105 4.215106 7.209412 3.681851 6.350434 2.812055 5.057833 4.752497 2.420954 6.101077 5.156295 2.435028 1.394112 7.359287 1.414592 0.000000 9.748300 2.811530 2.724963 5.646160 1.481958 4.922278 3.774473 6.486746 4.238301 3.833248 6.150287 2.490374 6.478907 7.891445 7.334792 2.489137 8.825397 8.559461 0.000000 6.505165 6.807490 5.581090 2.131552 5.762124 4.835427 3.507763 2.818115 3.207500 4.438995 4.169670 5.685075 1.103861 2.896402 5.201346 4.871716 4.235249 5.197369 7.171150 0.000000 6.505595 6.807183 5.579941 2.131582 5.761731 4.835497 3.507193 2.818407 3.207266 4.438950 4.169881 5.684871 1.103870 2.896885 5.201646 4.871279 4.235737 5.197782 7.170554 1.804929 0.000000 7.526390 6.131928 4.040565 2.086778 4.628418 4.760944 2.185385 3.382302 2.481156 3.946596 4.531366 4.898461 1.099968 3.989006 5.818862 3.497707 5.390234 6.140169 5.948073 1.803513 1.803445 0.000000 4.573178 7.272167 7.299131 2.742449 6.896005 4.670312 4.993661 2.191643 4.144247 4.887982 3.472554 6.374032 2.584018 1.091792 3.945208 6.353976 2.158233 3.420837 8.377661 2.378530 2.379056 3.678538 0.000000 2.683520 4.872281 8.069590 4.615298 6.243919 2.616561 6.164279 3.466306 4.854781 3.939559 2.172060 4.917392 5.946574 3.946106 1.092588 6.809629 3.460906 2.183977 7.390070 6.200026 6.200288 6.702020 5.037757 0.000000 2.632949 8.152157 9.332743 4.648375 8.442568 5.323520 6.999786 3.446883 5.882304 6.087543 3.927774 7.568788 4.981051 2.180066 3.439726 8.240545 1.093978 2.173891 9.889603 4.765177 4.765700 6.078256 2.498931 4.350601 0.000000 10.363130 3.570771 2.690185 6.082253 2.126315 5.576253 4.084735 7.000420 4.702573 4.454871 6.753446 3.216062 6.793285 8.379234 7.963414 2.763821 9.361433 9.155282 1.102218 7.585407 7.369209 6.177807 8.803831 8.053158 10.409052 0.000000 9.635861 2.288830 3.803236 6.124862 2.097878 4.863667 4.543289 6.768939 4.741150 3.998226 6.199532 2.501119 7.130335 8.190069 7.239885 3.397800 8.983320 8.545146 1.099541 7.808975 7.808608 6.726056 8.794565 7.132198 10.069625 1.810068 0.000000 10.364274 3.571917 2.690001 6.082591 2.126230 5.577147 4.084630 7.001053 4.702847 4.455446 6.754325 3.216642 6.793343 8.379891 7.964473 2.763124 9.362285 9.156306 1.102207 7.370113 7.584772 6.177508 8.804345 8.054340 10.409903 1.784934 1.810137 0.000000 C12H9FN4O2 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 0 251.15240319999987 AuxInfo=1/0/N:13,19,17,14,15,18,11,8,10,9,12,16,1,6,7,4,5,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,18.1,19.1/rA:28FO1O1NNN2N2C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4;s4s7;s6s9;s6s8;s2s5s10;s4;s8;s11;s3s5s7;s14;s1s15s17;s5;s13;s13;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8676431 0.2211671 0.1766421 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= 8778 NPrTT= 46179 LenC2= 7720 LenP2D= 25787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.36D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -930.472835685303 -930.437956930259 0.034878755044 -930.500250187987 -0.062293257728 -928.209500386201 2.290749801786 -930.667788624710 -2.458288238508 -930.529330597847 0.138458026862 -930.806105511578 -0.276774913730 -930.853198924988 -0.047093413410 -930.856633531294 -0.003434606307 -930.859666773462 -0.003033242167 -930.860108548609 -0.000441775147 -930.860151723640 -0.000043175030 -930.860158612027 -0.000006888387 -930.860093900381 0.000064711645 -930.860092450280 0.000001450101 -930.860094365337 -0.000001915057 -930.860094350039 0.000000015298 -930.860094419184 -0.000000069145 -930.860094426184 -0.000000007000 -930.860094426409 -0.000000000225 -930.860094426470 -0.000000000060 -930.860094426465 0.000000000005 -930.860094426 22 9.266958110092e+02 -4.907117625856e+03 1.683470557612e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810807. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.09D-14 1.15D-09 XBig12= 1.66D+03 2.93D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.09D-14 1.15D-09 XBig12= 5.40D+02 4.83D+00. 84 vectors produced by pass 2 Test12= 1.09D-14 1.15D-09 XBig12= 2.18D+00 1.26D-01. 84 vectors produced by pass 3 Test12= 1.09D-14 1.15D-09 XBig12= 3.61D-03 7.52D-03. 75 vectors produced by pass 4 Test12= 1.09D-14 1.15D-09 XBig12= 8.91D-07 7.36D-05. 22 vectors produced by pass 5 Test12= 1.09D-14 1.15D-09 XBig12= 9.11D-11 7.34D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.15D-09 XBig12= 7.78D-15 7.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 435 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.741 -2.778 171.802 0.008 -0.001 71.008 785.743 -54.052 404.264 -0.008 0.008 111.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1864.200S 2017-07-19T01:29:05.000+02:00 -24.30203 -18.75911 -18.75163 -14.11123 -14.06449 -14.05643 -14.01641 -10.03913 -10.02944 -10.02905 -10.02564 -10.00953 -9.99756 -9.99341 -9.96420 -9.96238 -9.96059 -9.95410 -9.92724 -1.13249 -0.98896 -0.96522 -0.96451 -0.90401 -0.88413 -0.85247 -0.82242 -0.74080 -0.73265 -0.71069 -0.68328 -0.64566 -0.63188 -0.59754 -0.58649 -0.55987 -0.54595 -0.53101 -0.49936 -0.49184 -0.47011 -0.46597 -0.45160 -0.44093 -0.43717 -0.42525 -0.42403 -0.40803 -0.40158 -0.38898 -0.38727 -0.37504 -0.37479 -0.37378 -0.36582 -0.35298 -0.34293 -0.33891 -0.33278 -0.28994 -0.27445 -0.26628 -0.24056 -0.23998 -0.23264 -0.22550 -0.21760 -0.15333 -0.09040 -0.07639 -0.04619 -0.02576 0.01988 0.04003 0.04848 0.06425 0.08088 0.08503 0.08703 0.09696 0.11089 0.11560 0.11738 0.13076 0.13667 0.14244 0.14503 0.15450 0.17254 0.17568 0.18383 0.18523 0.18922 0.20616 0.21329 0.21462 0.23255 0.23677 0.23729 0.24618 0.25460 0.25796 0.26210 0.26903 0.28047 0.29576 0.29900 0.29937 0.30523 0.30630 0.32303 0.32854 0.33144 0.33795 0.34308 0.34768 0.34779 0.35684 0.36432 0.37667 0.38065 0.38781 0.40623 0.41732 0.41993 0.42837 0.44039 0.44671 0.46606 0.47563 0.49638 0.49743 0.50447 0.51841 0.52270 0.55235 0.56043 0.56996 0.59046 0.59376 0.60915 0.61844 0.63960 0.66945 0.69087 0.70291 0.72173 0.72216 0.74543 0.77189 0.78026 0.80455 0.80896 0.83288 0.84711 0.86560 0.87197 0.88395 0.89595 0.91418 0.91748 0.93450 0.94081 0.94907 0.95842 0.98447 1.00194 1.00693 1.03726 1.04960 1.06328 1.07370 1.10425 1.11989 1.12569 1.15608 1.17557 1.19098 1.21300 1.25142 1.27107 1.40167 1.41004 1.41811 1.48321 1.51209 1.67636 1.69986 1.91564 22.22216 22.34064 22.41956 22.47019 22.52528 22.52818 22.54271 22.56587 22.60477 22.62612 22.63878 22.71979 31.46759 31.47641 31.52121 31.53784 41.53941 41.54647 52.96479 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 F O O N N N N C C C C C C C C C C C C H H H H H H H H H -0.189618 -0.211869 -0.209992 -0.180037 -0.231255 0.104440 -0.085875 0.332085 0.173703 -0.137760 0.060560 0.181808 -0.667281 -0.292283 -0.497010 0.028378 -0.378576 0.367336 -0.598205 0.244575 0.244604 0.326520 0.267323 0.305520 0.268387 0.254304 0.265938 0.254280 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 F O O N N N N C C C C C C C C C C C C -0.189618 -0.211869 -0.209992 -0.180037 -0.231255 0.104440 -0.085875 0.332085 0.173703 -0.137760 0.060560 0.181808 0.148418 -0.024960 -0.191490 0.028378 -0.110189 0.367336 0.176318 0.00000 1.99246644e+00 1.46139924e+00 -1.18967354e-03 3.26740525e+02 -2.77754117e+00 1.71801939e+02 8.02935862e-03 -9.31662763e-04 7.10079625e+01 -8.2361 -0.0011 -0.0006 -0.0005 6.8116 7.0059 40.7055 65.2753 84.1344 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 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 40.6662 65.2575 84.1205 102.5763 107.3666 151.2818 159.5971 213.0092 236.6759 254.1396 277.3463 307.5187 308.1340 328.8291 347.7904 383.1348 391.0696 404.3870 440.9457 482.1670 492.2029 500.6348 530.8678 572.6095 584.9151 611.8428 656.3930 675.4158 721.2039 722.6980 741.8661 755.6689 787.9712 799.2271 814.8061 890.4620 928.4135 941.6547 958.6726 973.5898 1027.9199 1086.7124 1104.7066 1121.1174 1124.9926 1125.9318 1160.5626 1189.4939 1231.6034 1244.4986 1261.6466 1303.0556 1326.6243 1335.8712 1392.0306 1419.7953 1422.7326 1433.9435 1458.2014 1471.0475 1474.3836 1480.5415 1500.4552 1516.3528 1545.7969 1569.4073 1576.0910 1621.3762 1623.9490 2994.2477 3014.0864 3088.7590 3106.1205 3121.8999 3141.5024 3169.3720 3188.9179 3191.5693 9.0836 3.1842 1.3466 2.9335 4.6271 8.4877 8.0913 1.0849 5.7438 6.2536 5.1802 9.4294 5.6394 3.7795 4.2024 6.4945 7.8564 6.9976 4.9490 8.9904 6.3023 3.8874 7.6293 8.6789 4.8320 6.9429 7.1868 7.9978 8.0917 11.3404 4.2498 6.4565 8.2474 5.5805 1.5705 1.4974 4.8695 1.3298 3.0215 4.7483 4.0193 2.5914 3.7268 1.3185 1.3162 1.6641 2.1070 2.9097 2.8480 6.5500 1.6893 4.8983 4.2560 4.6407 7.0918 1.2635 1.2962 3.6006 2.3103 1.0435 1.0978 1.4871 1.0454 6.8722 8.3534 8.4890 10.5750 10.4030 7.3869 1.0335 1.0328 1.1026 1.1019 1.1010 1.1025 1.0890 1.0958 1.0946 0.0089 0.0080 0.0056 0.0182 0.0314 0.1144 0.1214 0.0290 0.1896 0.2380 0.2348 0.5254 0.3155 0.2408 0.2995 0.5617 0.7079 0.6742 0.5669 1.2315 0.8996 0.5741 1.2668 1.6766 0.9740 1.5313 1.8244 2.1496 2.4797 3.4897 1.3781 2.1723 3.0171 2.1002 0.6143 0.6995 2.4729 0.6947 1.6361 2.6518 2.5022 1.8031 2.6796 0.9764 0.9814 1.2430 1.6721 2.4256 2.5453 5.9770 1.5843 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