Gaussian 09 GINC-KIMIK2033 CBGUSER 000207818 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 219.1190095999999 0 1 AuxInfo=1/0/N:15,14,9,13,10,11,7,8,6,12,16,1,2,3,5,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,16.1/rA:24FFFO1NC3CC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s6;s4s5;s8;s11;s13s14;s1s2s3s12;s7;s7;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28573.inp" -scrdir="/scratch/" chk=000207818.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207818 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 16 16 16 12 6 7 12 8 11 9 17 18 10 13 10 19 20 14 21 16 15 22 15 23 24 1.3381 1.338 1.3385 1.2128 1.4485 1.5028 1.3976 1.4197 1.3998 1.5045 1.1184 1.1172 1.4677 1.4003 1.3412 1.0875 1.0892 1.3985 1.089 1.5595 1.3981 1.09 1.398 1.0905 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 8 5 5 5 9 9 17 6 6 10 7 7 10 8 8 9 6 6 14 4 4 5 8 8 15 11 11 15 13 13 14 1 1 1 2 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 12 12 8 11 11 9 17 18 17 18 18 10 13 13 10 19 19 9 20 20 14 21 21 5 16 16 15 22 22 15 23 23 14 24 24 2 3 12 3 12 12 114.1806 124.5609 116.0076 118.2491 120.8379 120.8437 110.9204 109.3058 107.7064 111.5688 110.3357 106.8458 118.9731 118.8522 122.1224 120.9173 115.9473 123.1348 120.0649 117.2847 122.6448 119.1027 121.0609 119.8213 122.0975 117.3305 120.509 120.2455 119.8258 119.9278 120.5477 119.4608 119.9911 120.2988 119.7895 119.909 104.405 105.1911 116.5514 104.6222 110.0361 114.8871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 12 12 6 6 6 12 12 12 6 6 7 7 5 5 11 11 5 5 8 8 5 5 17 17 18 18 6 6 13 13 6 6 10 10 7 7 19 19 6 6 21 21 4 4 4 5 5 5 8 8 22 22 11 11 23 23 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 7 7 7 7 7 7 12 12 12 12 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 8 11 8 11 9 17 18 9 17 18 4 16 4 16 10 13 10 13 14 21 14 21 10 19 10 19 10 19 9 20 9 20 15 22 15 22 8 20 8 20 15 23 15 23 1 2 3 1 2 3 14 24 14 24 13 24 13 24 35.0071 -141.9904 -118.2415 64.761 -46.7307 -170.1612 74.1061 108.9104 -14.5201 -130.2529 172.7869 -10.1785 19.9737 -162.9917 -3.289 179.285 173.7083 -3.7177 -179.6004 1.8135 3.4803 -175.1058 29.4713 -150.8175 151.5919 -28.6969 -89.7987 89.9125 -15.8976 164.9387 161.4404 -17.7233 1.4008 -178.9481 -175.9402 3.7108 1.2882 -179.5945 -178.4017 0.7156 -0.9332 179.2998 177.6708 -2.0962 -137.8994 -19.3279 98.4079 44.9283 163.4997 -78.7645 1.0939 -179.5042 -178.5568 0.8451 -1.3498 179.249 178.4159 -0.9853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 144 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5879 LenP2D= 20317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.03D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00842 0.01082 0.01502 0.01611 0.01723 0.01774 0.01974 0.02076 0.02103 0.02108 0.02110 0.02119 0.02135 0.02142 0.02212 0.04104 0.05062 0.06729 0.09530 0.10178 0.10532 0.11250 0.15412 0.15907 0.15964 0.15999 0.16001 0.16025 0.19141 0.21680 0.21975 0.22505 0.23026 0.23895 0.24569 0.24870 0.25299 0.26144 0.28205 0.30518 0.30871 0.31806 0.31862 0.33467 0.34760 0.34820 0.34859 0.34912 0.35049 0.35116 0.35753 0.36440 0.39016 0.41379 0.42045 0.44223 0.45722 0.45767 0.46574 0.49187 0.53915 0.56197 0.57605 0.59269 0.99416 RFO step: Lambda=-7.50999900D-07. 1 2 3 0.00165074 0.00000219 0.00000000 0.00000164 0.00000110 0.00000110 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 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 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 2.67082 2.63825 2.69056 2.38633 2.72990 2.82466 2.62533 2.70406 2.66691 2.86889 2.08235 2.09864 2.77684 2.67752 2.57450 2.06935 2.07064 2.66967 2.06513 2.95264 2.66587 2.07167 2.67187 2.06908 2.06892 2.01743 2.24124 2.02247 2.03910 2.14077 2.10293 1.91929 1.86700 1.91014 1.95811 1.93539 1.87184 2.08107 2.07102 2.13054 2.09763 2.05476 2.13043 2.09608 2.07052 2.11544 2.08996 2.10366 2.08954 2.15622 2.04555 2.07992 2.11045 2.07492 2.09774 2.10149 2.08304 2.09863 2.08887 2.09692 2.09727 1.85716 1.87344 1.99591 1.85609 1.91757 1.95591 0.65178 -2.45976 -2.41761 0.75404 -0.85620 -2.98682 1.27387 2.22253 0.09191 -1.93058 -3.00277 0.19935 0.21120 -2.86986 -0.06720 3.10954 3.04503 -0.06141 -3.11779 0.03161 0.05493 -3.07886 0.51928 -2.65077 2.59485 -0.57520 -1.59573 1.51741 -0.28111 2.91133 2.82409 -0.26666 0.02628 -3.12833 -3.07911 0.04946 0.02736 3.11678 -3.08451 0.00490 -0.01269 3.13557 3.12116 -0.01377 -2.46551 -0.37884 1.68056 0.61937 2.70604 -1.51775 0.01504 3.13992 -3.11336 0.01152 -0.02222 3.13608 3.11264 -0.01224 -0.00007 0.00052 -0.00011 -0.00024 0.00006 -0.00004 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00006 -0.00002 -0.00006 -0.00002 -0.00001 -0.00005 -0.00002 -0.00019 -0.00006 -0.00002 -0.00004 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00005 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00004 0.00003 0.00002 -0.00005 -0.00001 -0.00002 0.00003 0.00004 -0.00008 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00003 -0.00011 0.00010 0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00006 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00027 0.00078 0.00026 0.00008 -0.00022 -0.00015 -0.00002 -0.00010 0.00002 0.00007 0.00010 -0.00006 -0.00004 -0.00005 0.00004 0.00002 -0.00001 -0.00010 -0.00002 -0.00002 -0.00008 0.00001 0.00003 -0.00002 -0.00001 0.00051 -0.00033 -0.00011 -0.00011 0.00001 0.00010 -0.00021 0.00000 0.00037 -0.00009 -0.00004 0.00000 -0.00007 -0.00008 0.00014 0.00018 0.00009 -0.00027 0.00011 0.00017 -0.00031 -0.00004 -0.00016 0.00020 0.00013 -0.00007 -0.00009 -0.00001 -0.00002 0.00003 -0.00007 0.00006 0.00002 0.00008 -0.00008 0.00000 -0.00030 -0.00017 0.00042 -0.00027 -0.00003 0.00027 0.00027 0.00024 -0.00106 -0.00109 0.00051 0.00075 0.00056 0.00165 0.00189 0.00170 0.00077 0.00101 -0.00058 -0.00034 -0.00057 -0.00031 -0.00054 -0.00029 0.00034 0.00025 0.00031 0.00022 -0.00091 -0.00111 -0.00111 -0.00130 -0.00120 -0.00140 0.00040 0.00084 0.00013 0.00057 0.00008 -0.00009 0.00035 0.00017 0.00034 -0.00010 0.00053 0.00010 -0.00014 -0.00014 -0.00005 -0.00005 -0.00015 -0.00027 -0.00046 -0.00037 -0.00049 -0.00067 0.00009 -0.00009 0.00026 0.00009 -0.00006 0.00012 -0.00006 0.00011 -0.00032 0.00066 -0.00041 -0.00026 0.00017 0.00002 0.00024 0.00007 0.00002 -0.00007 -0.00003 0.00005 -0.00011 0.00002 -0.00007 -0.00002 0.00001 0.00000 -0.00001 -0.00027 -0.00002 -0.00003 -0.00005 -0.00002 0.00001 0.00023 -0.00035 0.00008 0.00008 -0.00003 -0.00006 0.00026 -0.00004 0.00024 -0.00034 0.00007 -0.00019 -0.00005 0.00004 -0.00001 0.00033 -0.00016 -0.00017 0.00010 0.00002 -0.00016 -0.00001 -0.00005 0.00005 0.00007 -0.00010 0.00002 -0.00006 0.00011 -0.00005 0.00002 0.00009 -0.00011 0.00004 0.00001 -0.00004 -0.00008 0.00025 0.00015 -0.00011 -0.00056 0.00032 0.00000 0.00004 0.00066 0.00070 0.00137 0.00165 0.00178 0.00077 0.00105 0.00118 0.00141 0.00159 0.00207 0.00225 -0.00093 -0.00039 -0.00096 -0.00042 0.00031 0.00059 0.00035 0.00063 -0.00180 -0.00187 -0.00190 -0.00197 -0.00232 -0.00239 0.00048 0.00115 -0.00008 0.00059 0.00011 0.00020 0.00067 0.00075 0.00099 0.00030 0.00106 0.00037 0.00004 0.00001 -0.00024 -0.00027 -0.00027 -0.00068 -0.00098 -0.00045 -0.00085 -0.00115 0.00027 0.00028 0.00019 0.00020 -0.00035 -0.00036 -0.00032 -0.00033 -0.00005 0.00144 -0.00015 -0.00017 -0.00005 -0.00013 0.00021 -0.00003 0.00004 0.00000 0.00007 0.00000 -0.00015 -0.00003 -0.00004 0.00000 -0.00001 -0.00010 -0.00003 -0.00029 -0.00010 -0.00002 -0.00001 -0.00004 0.00000 0.00075 -0.00067 -0.00003 -0.00003 -0.00002 0.00005 0.00005 -0.00004 0.00060 -0.00043 0.00003 -0.00019 -0.00012 -0.00004 0.00013 0.00051 -0.00008 -0.00044 0.00022 0.00020 -0.00046 -0.00005 -0.00021 0.00025 0.00020 -0.00017 -0.00006 -0.00007 0.00009 -0.00002 -0.00006 0.00015 -0.00009 0.00012 -0.00008 -0.00005 -0.00038 0.00008 0.00057 -0.00038 -0.00059 0.00059 0.00027 0.00027 -0.00039 -0.00038 0.00188 0.00240 0.00234 0.00242 0.00294 0.00288 0.00218 0.00260 0.00149 0.00191 -0.00149 -0.00070 -0.00150 -0.00071 0.00065 0.00084 0.00066 0.00085 -0.00272 -0.00298 -0.00301 -0.00328 -0.00352 -0.00379 0.00087 0.00199 0.00005 0.00116 0.00020 0.00010 0.00102 0.00093 0.00132 0.00020 0.00159 0.00047 -0.00009 -0.00012 -0.00028 -0.00031 -0.00042 -0.00095 -0.00144 -0.00081 -0.00134 -0.00182 0.00036 0.00019 0.00045 0.00029 -0.00041 -0.00025 -0.00038 -0.00022 2.67077 2.63969 2.69041 2.38616 2.72985 2.82453 2.62555 2.70403 2.66695 2.86889 2.08242 2.09863 2.77669 2.67749 2.57446 2.06936 2.07063 2.66957 2.06510 2.95235 2.66577 2.07165 2.67186 2.06904 2.06892 2.01817 2.24056 2.02244 2.03907 2.14075 2.10298 1.91933 1.86696 1.91074 1.95768 1.93542 1.87165 2.08095 2.07098 2.13067 2.09813 2.05469 2.12999 2.09629 2.07071 2.11498 2.08991 2.10345 2.08979 2.15642 2.04539 2.07986 2.11038 2.07501 2.09772 2.10144 2.08319 2.09854 2.08899 2.09684 2.09722 1.85679 1.87352 1.99648 1.85571 1.91698 1.95649 0.65205 -2.45948 -2.41800 0.75365 -0.85432 -2.98442 1.27621 2.22495 0.09485 -1.92770 -3.00059 0.20195 0.21269 -2.86795 -0.06869 3.10884 3.04352 -0.06212 -3.11714 0.03245 0.05559 -3.07801 0.51656 -2.65375 2.59183 -0.57847 -1.59925 1.51363 -0.28023 2.91332 2.82414 -0.26549 0.02648 -3.12823 -3.07809 0.05039 0.02869 3.11698 -3.08292 0.00537 -0.01279 3.13544 3.12088 -0.01408 -2.46594 -0.37979 1.67912 0.61856 2.70471 -1.51957 0.01540 3.14012 -3.11291 0.01181 -0.02264 3.13583 3.11226 -0.01246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000519 0.000061 0.006326 0.001650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.385027e-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 1 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 16 16 16 12 6 7 12 8 11 9 17 18 10 13 10 19 20 14 21 16 15 22 15 23 24 1.4133 1.3961 1.4238 1.2628 1.4446 1.4947 1.3893 1.4309 1.4113 1.5181 1.1019 1.1106 1.4694 1.4169 1.3624 1.0951 1.0957 1.4127 1.0928 1.5625 1.4107 1.0963 1.4139 1.0949 1.0948 -DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 6 6 7 5 5 8 5 5 5 9 9 17 6 6 10 7 7 10 8 8 9 6 6 14 4 4 5 8 8 15 11 11 15 13 13 14 1 1 1 2 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 12 12 8 11 11 9 17 18 17 18 18 10 13 13 10 19 19 9 20 20 14 21 21 5 16 16 15 22 22 15 23 23 14 24 24 2 3 12 3 12 12 115.5901 128.4135 115.8791 116.8318 122.6568 120.4888 109.9672 106.9712 109.4431 112.1915 110.8899 107.2484 119.2364 118.6605 122.0711 120.1852 117.7293 122.0646 120.0964 118.6319 121.206 119.7461 120.5307 119.7217 123.5421 117.2014 119.1706 120.9198 118.8841 120.1919 120.4068 119.3493 120.2428 119.6836 120.1446 120.1648 106.4076 107.3401 114.3573 106.3462 109.8688 112.0651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 7 7 12 12 6 6 6 12 12 12 6 6 7 7 5 5 11 11 5 5 8 8 5 5 17 17 18 18 6 6 13 13 6 6 10 10 7 7 19 19 6 6 21 21 4 4 4 5 5 5 8 8 22 22 11 11 23 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 7 7 7 7 7 7 12 12 12 12 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 8 11 8 11 9 17 18 9 17 18 4 16 4 16 10 13 10 13 14 21 14 21 10 19 10 19 10 19 9 20 9 20 15 22 15 22 8 20 8 20 15 23 15 23 1 2 3 1 2 3 14 24 14 24 13 24 13 37.3442 -140.9337 -138.5189 43.2032 -49.0566 -171.132 72.9876 127.3414 5.266 -110.6144 -172.0459 11.4219 12.1011 -164.4311 -3.8503 178.1637 174.4672 -3.5188 -178.6359 1.8112 3.1473 -176.4055 29.7523 -151.8778 148.6738 -32.9564 -91.4286 86.9413 -16.1062 166.8072 161.8083 -15.2784 1.5057 -179.2402 -176.4203 2.8338 1.5678 178.5781 -176.7295 0.2808 -0.7272 179.6548 178.8293 -0.7887 -141.2634 -21.7058 96.2888 35.4871 155.0447 -86.9607 0.8617 179.9044 -178.3826 0.66 -1.2733 179.6842 178.3412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.1190095999999 AuxInfo=1/0/N:15,14,9,13,10,11,7,8,6,12,16,1,2,3,5,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,16.1/rA:24FFFO1NC3CC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s6;s4s5;s8;s11;s13s14;s1s2s3s12;s7;s7;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.114596 0.000000 2.126210 2.118016 0.000000 3.446118 2.610414 3.193446 0.000000 3.010389 3.656676 3.221248 2.285920 0.000000 2.885469 4.284894 3.483255 3.620979 1.448538 0.000000 4.346202 4.776884 4.648020 2.750776 1.502819 2.477921 0.000000 3.655439 5.242834 4.758032 4.558507 2.461769 1.419654 2.849699 0.000000 4.712870 5.470567 5.583643 3.803341 2.477262 2.847834 1.504543 2.434137 0.000000 4.420440 5.658478 5.618948 4.544031 2.817155 2.487565 2.477088 1.467654 1.341180 0.000000 3.000753 4.534237 3.129560 4.377928 2.477189 1.399790 3.695706 2.452043 4.227675 3.777977 0.000000 2.467433 2.377414 2.445525 1.212799 1.397585 2.519598 2.460416 3.569037 3.425586 3.853505 3.216315 0.000000 4.301641 6.177828 5.501735 5.855827 3.741138 2.427937 4.215597 1.400313 3.698923 2.510076 2.814257 4.783204 0.000000 3.768424 5.596291 4.190470 5.716040 3.747817 2.412357 4.817861 2.808819 5.046628 4.273712 1.398496 4.527099 2.425094 0.000000 4.341977 6.323457 5.261851 6.338178 4.238259 2.789982 5.029230 2.426477 4.839104 3.784372 2.428467 5.167714 1.398086 1.397971 0.000000 1.338105 1.337983 1.338502 2.374813 2.568726 3.023164 3.900372 4.105104 4.647316 4.721794 3.203745 1.559519 5.019193 4.321316 5.102824 0.000000 4.732686 4.671293 4.866459 2.268878 2.149562 3.419003 1.118397 3.882223 2.179823 3.360927 4.570079 2.510403 5.272192 5.788617 6.080761 4.059220 0.000000 5.126309 5.611953 5.143064 3.520124 2.127875 2.835914 1.117194 3.231396 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-0.19258 -0.04443 0.04600 0.00288 0.04464 -0.10835 -0.04495 0.09374 -0.03722 0.07528 -0.01923 0.03638 -0.03306 0.00242 -0.01037 -0.00485 0.01318 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13096 0.86127 1.02879 0.89779 1.30678 1.35080 1.28921 0.40429 0.44734 0.40735 1.13096 0.86125 1.03111 0.89178 1.20668 1.42271 1.31633 0.34530 0.48012 0.42510 1.13095 0.86128 1.02797 0.90040 1.39499 1.24429 1.30819 0.48130 0.37568 0.41007 1.13246 0.85920 0.97503 0.84289 1.17127 1.15333 1.07971 0.30095 0.29802 0.36727 1.15924 0.83093 0.82064 0.76493 0.96014 0.96601 1.13720 0.06297 0.14606 0.39226 1.17433 0.81386 0.75649 0.38152 0.84465 0.88914 0.85521 -0.04111 -0.02334 0.09883 1.17430 0.81420 0.73164 0.68458 0.94259 0.76634 0.93359 0.15736 0.09057 0.16995 1.17431 0.81388 0.75695 0.41639 0.90266 0.91493 0.80873 -0.17226 -0.07804 0.07997 1.17440 0.81411 0.75504 0.49690 0.83828 0.94876 0.81837 0.05694 0.15840 0.11872 1.17436 0.81404 0.75466 0.50141 0.87607 0.90420 0.85087 0.19601 0.05676 0.20023 1.17434 0.81401 0.75457 0.52668 0.91836 0.90236 0.81730 0.17170 0.06286 0.21101 1.17440 0.81418 0.79162 0.25353 0.86512 0.87557 0.79872 0.09728 0.10451 0.16348 1.17435 0.81401 0.75333 0.54949 0.90670 0.91349 0.81023 0.15734 0.09689 0.23028 1.17438 0.81413 0.75644 0.52348 0.88878 0.92653 0.80633 0.00117 0.15567 0.17802 1.17438 0.81413 0.75499 0.52550 0.90713 0.91472 0.80171 0.11599 0.07172 0.16341 1.17464 0.81379 0.82888 0.24914 0.74839 0.86888 0.75981 0.08034 0.09748 0.07725 0.49788 0.23158 0.50516 0.24449 0.51612 0.24426 0.51663 0.23860 0.51477 0.21374 0.51771 0.23719 0.51724 0.24412 0.51802 0.24530 4.8802 0.7574 -1.0728 5.0538 -96.2565 -81.8820 -90.6678 1.3618 5.3028 2.5513 -6.6544 7.7201 -1.0657 1.3618 5.3028 2.5513 41.8320 1.0470 -15.3009 17.0572 -22.4438 7.3410 -6.5171 1.1782 -12.4232 3.4980 -2156.2471 -1223.8668 -366.7060 32.0084 132.6026 16.3881 21.5942 63.1936 -2.9262 -583.2771 -421.8764 -278.9951 11.6411 21.7716 20.8607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.1190095999999 AuxInfo=1/0/N:15,14,9,13,10,11,7,8,6,12,16,1,2,3,5,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,16.1/rA:24FFFO1NC3CC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s6;s4s5;s8;s11;s13s14;s1s2s3s12;s7;s7;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.249745 0.000000 2.285648 2.257238 0.000000 3.547928 2.660686 3.237365 0.000000 2.924444 3.667420 3.277283 2.337400 0.000000 2.900252 4.389549 3.509526 3.695484 1.444599 0.000000 4.290389 4.780576 4.671865 2.766385 1.494744 2.487260 0.000000 3.764460 5.470396 4.854807 4.736690 2.449593 1.430929 2.863057 0.000000 4.754200 5.641231 5.703549 4.002553 2.467559 2.872531 1.518149 2.454187 0.000000 4.521076 5.914958 5.758968 4.791849 2.802016 2.502148 2.498132 1.469438 1.362367 0.000000 2.995093 4.572349 3.049655 4.372618 2.505744 1.411268 3.721425 2.467475 4.265274 3.799163 0.000000 2.502072 2.423462 2.477876 1.262791 1.389267 2.551642 2.444807 3.690824 3.553033 4.021435 3.183061 0.000000 4.463760 6.448393 5.591960 6.041100 3.747372 2.449475 4.246749 1.416881 3.736099 2.525427 2.827668 4.911731 0.000000 3.852241 5.718833 4.145249 5.763350 3.785303 2.442519 4.860046 2.839027 5.099536 4.306441 1.412730 4.548291 2.442277 0.000000 4.503001 6.557855 5.306322 6.475870 4.271970 2.828611 5.077614 2.460043 4.893874 3.815920 2.452930 5.263545 1.410718 1.413894 0.000000 1.413340 1.396103 1.423783 2.416571 2.547039 3.067241 3.881117 4.248680 4.758467 4.889553 3.181254 1.562470 5.188147 4.371285 5.243073 0.000000 4.583755 4.568029 4.856649 2.231045 2.100017 3.387801 1.101933 3.866916 2.186950 3.367732 4.553072 2.432969 5.275203 5.790769 6.095134 3.959143 0.000000 5.062611 5.530686 5.070927 3.356127 2.138389 2.861440 1.110552 3.263962 2.177259 3.046272 3.877150 3.112164 4.502051 4.957349 5.224022 4.548806 1.781377 0.000000 5.645375 6.335080 6.637323 4.548047 3.428876 3.964794 2.247441 3.466794 1.095055 2.153876 5.358972 4.342038 4.652593 6.178242 5.891250 5.609469 2.508669 2.789781 0.000000 5.282320 6.781460 6.729460 5.788142 3.876481 3.475158 3.509113 2.214261 2.145591 1.095735 4.673380 5.041674 2.771947 4.947158 4.175492 5.816304 4.287834 4.021595 2.511443 0.000000 3.034301 4.175218 2.281669 4.100184 2.759872 2.180109 4.067163 3.460138 4.914958 4.676958 1.092820 3.019375 3.920157 2.172766 3.439699 2.841191 4.725739 4.153405 5.982549 5.625793 0.000000 5.342530 7.345542 6.642579 6.891995 4.617578 3.440861 4.887288 2.170251 4.068626 2.742074 3.923844 5.817093 1.096279 3.438174 2.178865 6.145510 5.899368 5.147213 4.808802 2.542789 5.016213 0.000000 4.414433 6.176821 4.364177 6.454107 4.671415 3.430935 5.815151 3.933788 6.163202 5.400607 2.170465 5.264176 3.436725 1.094910 2.181137 4.885027 6.704203 5.843609 7.247328 6.028413 2.491227 4.346654 0.000000 5.394509 7.510949 6.207728 7.560457 5.366604 3.923394 6.138849 3.450200 5.860463 4.699418 3.444489 6.338946 2.177155 2.180233 1.094826 6.223523 7.169445 6.247053 6.810451 4.880529 4.342460 2.511862 2.515527 0.000000 0.8006511 0.4678850 0.3404399 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5855 LenP2D= 20180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.30D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -852.158058387883 -851.982879201407 0.175179186475 -852.349237357122 -0.366358155714 -852.308451367516 0.040785989606 -852.422281256912 -0.113829889396 -852.461505555791 -0.039224298879 -852.461899758194 -0.000394202403 -852.462223701341 -0.000323943148 -852.462248218675 -0.000024517334 -852.462253358922 -0.000005140247 -852.462252892283 0.000000466639 -852.462253811802 -0.000000919520 -852.462253851824 -0.000000040022 -852.462253912610 -0.000000060785 -852.462253918910 -0.000000006301 -852.462253919202 -0.000000000292 -852.462253919235 -0.000000000033 -852.462253919223 0.000000000013 -852.462253919 18 8.495944782920e+02 -4.273547655737e+03 1.435538782965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.92001554e+00 2.97975859e-01 -4.22054205e-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 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.057183703 -0.017389781 0.041544257 -0.054071913 0.022021627 0.032121884 -0.011497964 -0.042177182 -0.061244494 -0.051615552 0.048992778 -0.000843163 0.008358590 0.002050908 0.014092895 -0.006502893 0.003444016 -0.008155573 -0.009791391 0.000340057 -0.014928749 -0.003933631 0.010604903 0.000072430 -0.011288763 0.014674474 -0.003392531 0.010301230 -0.015569448 0.008817998 -0.004726253 -0.000208898 -0.002677943 0.040747281 -0.034762243 -0.008559589 0.005852995 -0.001161451 0.003692366 -0.001192589 -0.011308353 -0.004260321 0.009696618 -0.006451221 0.003320024 0.010404502 0.030959784 -0.008307341 0.006003939 -0.009888396 0.000684205 -0.001859079 0.000281852 0.003450206 0.002589823 0.004952668 0.002462226 0.003215744 0.003522970 0.002067501 -0.003820165 0.000104429 -0.000677594 0.003036975 0.002229222 0.001889908 -0.000007030 -0.002851844 -0.001328814 0.002915822 -0.002410871 0.000160209 0.061244494 0.019296142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -852.485288958556 -852.485371582966 -0.000082624410 -852.485370209804 0.000001373162 -852.485372285516 -0.000002075713 -852.485463497368 -0.000091211852 -852.485462252118 0.000001245250 -852.485463854815 -0.000001602697 -852.485463835615 0.000000019200 -852.485463880120 -0.000000044504 -852.485463880485 -0.000000000365 -852.485463880583 -0.000000000098 -852.485463880564 0.000000000020 -852.485463881 12 8.485873905309e+02 -4.237658862356e+03 1.418262100227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13104 0.86121 1.03210 0.91383 1.28834 1.36883 1.24898 0.42576 0.47032 0.40852 1.13104 0.86120 1.03445 0.90769 1.15747 1.41575 1.33586 0.34760 0.48419 0.45098 1.13104 0.86124 1.03036 0.91833 1.40061 1.23585 1.26886 0.49751 0.40045 0.42481 1.13256 0.85912 0.97870 0.86754 1.16353 1.13529 1.06456 0.31628 0.32595 0.37547 1.15919 0.83101 0.81848 0.74018 0.95886 0.97142 1.14550 0.06273 0.14597 0.41017 1.17435 0.81390 0.75697 0.37543 0.84063 0.88706 0.85039 -0.05600 -0.04691 0.12391 1.17429 0.81419 0.73392 0.67632 0.95132 0.76185 0.93633 0.14233 0.07722 0.17585 1.17434 0.81391 0.75596 0.43512 0.90227 0.91090 0.79969 -0.18083 -0.07653 0.11013 1.17443 0.81415 0.75462 0.51488 0.84075 0.94233 0.80118 0.04723 0.15265 0.14669 1.17439 0.81406 0.75452 0.51159 0.88453 0.89989 0.83092 0.19312 0.04815 0.20869 1.17435 0.81403 0.75379 0.53527 0.92837 0.89312 0.80463 0.16510 0.05480 0.21196 1.17445 0.81426 0.78941 0.26060 0.85455 0.85781 0.80148 0.09530 0.08851 0.15808 1.17438 0.81403 0.75296 0.56133 0.90907 0.90738 0.79590 0.15158 0.09421 0.23427 1.17441 0.81415 0.75632 0.53782 0.88871 0.92317 0.79216 -0.00392 0.15132 0.19488 1.17441 0.81415 0.75483 0.53617 0.90999 0.90951 0.78735 0.10546 0.06929 0.18232 1.17492 0.81371 0.82117 0.34133 0.71763 0.82886 0.72600 0.07610 0.09326 0.07579 0.50417 0.22075 0.50745 0.23916 0.51239 0.25115 0.51360 0.24377 0.51260 0.21693 0.51493 0.24453 0.51472 0.24895 0.51517 0.24969 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 F F F O N C C C C C C C C C C C H H H H H H H H -0.148933 -0.126236 -0.169055 -0.218989 -0.243511 0.280292 -0.443627 0.355040 -0.188914 -0.319865 -0.335426 0.105550 -0.395124 -0.229014 -0.243463 0.331241 0.275083 0.253391 0.236452 0.242626 0.270472 0.240534 0.236334 0.235142 0.00000 2.06098881e+00 3.29640550e-01 -3.19087544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2385 0.8379 -0.8110 5.3667 -96.8591 -81.5749 -91.8820 1.6151 3.5337 3.1877 -6.7537 8.5304 -1.7766 1.6151 3.5337 3.1877 56.3573 2.4176 -12.4695 20.0721 -21.9009 12.9617 -6.9382 1.0038 -9.1382 2.3980 -2295.2888 -1236.1163 -339.8810 30.0990 93.9856 11.7999 21.7800 37.7532 -11.4335 -605.2415 -445.8563 -282.7510 19.8196 9.7716 19.2093 0 -852.4854639 7.223E-9 1.213E-4 -5.0212382,6.3421289,-1.3208907,1.2007585,2.6272431,2.3699756 C01 [X(C11H8F3N1O1)] 2.0609888 0.3296406 -0.3190875 @ -0.000068806 0.000027600 -0.000021450 -0.000462899 0.000105920 0.000217236 -0.000028403 0.000061808 0.000103197 0.000135845 -0.000195947 0.000036558 0.000025544 0.000099745 -0.000016773 -0.000020692 -0.000117957 -0.000016113 -0.000021793 -0.000069373 -0.000024618 0.000033232 0.000051464 0.000045114 0.000003640 -0.000012728 0.000013859 -0.000039887 -0.000055125 -0.000027076 0.000048722 -0.000051055 -0.000013516 -0.000211866 0.000073477 0.000119316 0.000008716 -0.000031970 -0.000006899 -0.000018800 0.000030930 0.000006234 -0.000047697 0.000051854 -0.000009341 0.000625487 -0.000044661 -0.000428318 -0.000005184 0.000026100 0.000044301 0.000008295 0.000021516 -0.000000972 0.000052329 -0.000017259 -0.000023320 -0.000016103 0.000027211 -0.000007277 0.000015121 0.000032794 -0.000003562 -0.000013890 -0.000022369 -0.000002314 0.000012483 0.000012252 0.000007045 -0.000013394 -0.000004228 0.000008688 219.1190095999999 AuxInfo=1/0/N:15,14,9,13,10,11,7,8,6,12,16,1,2,3,5,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,16.1/rA:24FFFO1NC3CC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s6;s4s5;s8;s11;s13s14;s1s2s3s12;s7;s7;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000207818 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H8F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.1190095999999 0 1 AuxInfo=1/0/N:15,14,9,13,10,11,7,8,6,12,16,1,2,3,5,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,16.1/rA:24FFFO1NC3CC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s6;s4s5;s8;s11;s13s14;s1s2s3s12;s7;s7;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29204.inp" -scrdir="/scratch/" chk=000207818-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 000207818 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000594 0.000119 0.018805 0.006145 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.758276e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1118.3239987894 176 416 176 58 58 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 24 24 24 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 0 219.1190095999999 AuxInfo=1/0/N:15,14,9,13,10,11,7,8,6,12,16,1,2,3,5,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,16.1/rA:24FFFO1NC3CC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s6;s4s5;s8;s11;s13s14;s1s2s3s12;s7;s7;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.249744 0.000000 2.285647 2.257238 0.000000 3.547927 2.660686 3.237364 0.000000 2.924444 3.667420 3.277282 2.337399 0.000000 2.900252 4.389550 3.509526 3.695484 1.444600 0.000000 4.290388 4.780576 4.671864 2.766385 1.494744 2.487260 0.000000 3.764460 5.470396 4.854807 4.736690 2.449593 1.430929 2.863057 0.000000 4.754199 5.641231 5.703549 4.002554 2.467560 2.872531 1.518150 2.454187 0.000000 4.521076 5.914959 5.758968 4.791849 2.802016 2.502148 2.498132 1.469438 1.362366 0.000000 2.995092 4.572349 3.049655 4.372618 2.505744 1.411268 3.721425 2.467475 4.265274 3.799163 0.000000 2.502071 2.423462 2.477875 1.262791 1.389267 2.551642 2.444807 3.690823 3.553034 4.021435 3.183061 0.000000 4.463760 6.448393 5.591960 6.041099 3.747372 2.449474 4.246749 1.416882 3.736098 2.525428 2.827667 4.911731 0.000000 3.852241 5.718833 4.145249 5.763350 3.785303 2.442519 4.860046 2.839026 5.099536 4.306441 1.412730 4.548291 2.442276 0.000000 4.503001 6.557855 5.306322 6.475869 4.271970 2.828611 5.077613 2.460043 4.893873 3.815920 2.452929 5.263544 1.410717 1.413893 0.000000 1.413339 1.396103 1.423783 2.416570 2.547039 3.067242 3.881116 4.248680 4.758466 4.889552 3.181253 1.562469 5.188147 4.371285 5.243073 0.000000 4.583754 4.568029 4.856648 2.231045 2.100016 3.387801 1.101933 3.866915 2.186951 3.367732 4.553072 2.432969 5.275203 5.790768 6.095133 3.959142 0.000000 5.062610 5.530686 5.070927 3.356127 2.138389 2.861439 1.110552 3.263962 2.177259 3.046271 3.877151 3.112164 4.502050 4.957348 5.224022 4.548805 1.781377 0.000000 5.645376 6.335081 6.637323 4.548047 3.428877 3.964794 2.247441 3.466794 1.095056 2.153875 5.358972 4.342038 4.652593 6.178242 5.891249 5.609469 2.508669 2.789781 0.000000 5.282320 6.781460 6.729459 5.788141 3.876481 3.475158 3.509113 2.214261 2.145590 1.095735 4.673380 5.041673 2.771947 4.947157 4.175491 5.816304 4.287834 4.021594 2.511443 0.000000 3.034301 4.175219 2.281670 4.100184 2.759872 2.180108 4.067163 3.460138 4.914958 4.676958 1.092819 3.019375 3.920156 2.172766 3.439699 2.841192 4.725739 4.153405 5.982549 5.625792 0.000000 5.342530 7.345542 6.642578 6.891994 4.617578 3.440861 4.887288 2.170251 4.068625 2.742074 3.923844 5.817093 1.096280 3.438174 2.178865 6.145510 5.899367 5.147213 4.808802 2.542789 5.016212 0.000000 4.414433 6.176820 4.364176 6.454106 4.671415 3.430935 5.815151 3.933788 6.163201 5.400606 2.170464 5.264175 3.436724 1.094909 2.181137 4.885027 6.704202 5.843609 7.247328 6.028412 2.491226 4.346654 0.000000 5.394509 7.510949 6.207728 7.560456 5.366603 3.923393 6.138849 3.450200 5.860462 4.699418 3.444488 6.338945 2.177154 2.180232 1.094825 6.223523 7.169444 6.247052 6.810450 4.880528 4.342459 2.511862 2.515527 0.000000 C11H8F3NO 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 0 219.1190095999999 AuxInfo=1/0/N:15,14,9,13,10,11,7,8,6,12,16,1,2,3,5,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,16.1/rA:24FFFO1NC3CC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s6;s4s5;s8;s11;s13s14;s1s2s3s12;s7;s7;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8006513 0.4678850 0.3404400 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= 6328 NPrTT= 33256 LenC2= 5855 LenP2D= 20180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.30D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -852.165873552478 -851.848642418722 0.317231133756 -852.346042805770 -0.497400387048 -852.316607807196 0.029434998574 -852.444092020646 -0.127484213450 -852.483650965270 -0.039558944623 -852.484869254370 -0.001218289100 -852.485271644125 -0.000402389755 -852.485330322764 -0.000058678639 -852.485332580558 -0.000002257794 -852.485469920107 -0.000137339549 -852.485469887599 0.000000032508 -852.485470056063 -0.000000168464 -852.485470146301 -0.000000090238 -852.485470187331 -0.000000041030 -852.485470188605 -0.000000001274 -852.485470188679 -0.000000000074 -852.485470188674 0.000000000005 -852.485470189 18 8.485873040752e+02 -4.237658860705e+03 1.418262087652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093500. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.13D-15 1.33D-09 XBig12= 3.89D+02 9.98D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.13D-15 1.33D-09 XBig12= 1.23D+02 2.13D+00. 72 vectors produced by pass 2 Test12= 9.13D-15 1.33D-09 XBig12= 4.31D-01 6.50D-02. 72 vectors produced by pass 3 Test12= 9.13D-15 1.33D-09 XBig12= 3.64D-04 1.95D-03. 56 vectors produced by pass 4 Test12= 9.13D-15 1.33D-09 XBig12= 1.03D-07 3.70D-05. 13 vectors produced by pass 5 Test12= 9.13D-15 1.33D-09 XBig12= 1.39D-11 3.45D-07. 3 vectors produced by pass 6 Test12= 9.13D-15 1.33D-09 XBig12= 3.18D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 360 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.352 -23.921 155.954 18.593 8.713 77.705 320.497 -77.013 326.925 55.084 20.196 139.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1264.900S 2017-11-13T05:05:35.000+01:00 -24.31567 -24.31529 -24.31314 -18.77579 -14.08025 -10.16555 -10.04554 -9.97381 -9.96246 -9.93983 -9.93162 -9.92876 -9.92706 -9.92659 -9.92560 -9.92430 -1.20248 -1.12470 -1.12333 -0.99138 -0.90359 -0.79823 -0.75872 -0.70892 -0.70223 -0.68558 -0.63679 -0.60139 -0.58412 -0.56064 -0.53412 -0.52922 -0.52370 -0.49893 -0.47485 -0.46330 -0.43823 -0.42357 -0.41609 -0.41048 -0.40331 -0.40005 -0.39572 -0.38239 -0.37892 -0.37150 -0.36473 -0.35887 -0.35546 -0.35224 -0.34844 -0.32937 -0.32319 -0.28387 -0.27640 -0.24473 -0.23202 -0.21257 -0.09864 -0.07772 -0.05113 -0.01019 0.02033 0.03516 0.07017 0.07290 0.07971 0.09141 0.10170 0.10333 0.11562 0.11884 0.13143 0.14084 0.15318 0.15450 0.16186 0.18107 0.19710 0.20929 0.21871 0.22716 0.22834 0.23956 0.25204 0.26178 0.27076 0.27959 0.28696 0.29165 0.31624 0.31779 0.32207 0.33886 0.34632 0.35574 0.35582 0.36642 0.37071 0.37402 0.37919 0.39171 0.39635 0.40688 0.40856 0.42424 0.44132 0.44882 0.47221 0.48058 0.48909 0.49801 0.50827 0.53633 0.55427 0.57413 0.59171 0.61001 0.63560 0.64477 0.67000 0.67389 0.71458 0.71633 0.72629 0.74447 0.77946 0.80913 0.83469 0.84612 0.85959 0.88017 0.89275 0.90480 0.93401 0.94060 0.95449 0.96591 0.97917 0.99496 1.00604 1.02564 1.03924 1.07932 1.10001 1.12869 1.14713 1.16124 1.17264 1.18513 1.22013 1.22625 1.32267 1.38279 1.45082 1.50238 1.64153 1.81278 1.87638 2.14377 22.21945 22.31105 22.43770 22.45936 22.53894 22.56180 22.56775 22.65363 22.66635 22.70589 22.76312 31.50660 41.51657 52.89991 52.93652 53.03645 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 F F F O N C C C C C C C C C C C H H H H H H H H -0.148917 -0.126241 -0.169038 -0.218958 -0.243526 0.280331 -0.443606 0.355029 -0.188947 -0.319824 -0.335579 0.105575 -0.395062 -0.229011 -0.243462 0.331171 0.275084 0.253390 0.236447 0.242618 0.270530 0.240516 0.236337 0.235143 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 F F F O N C C C C C C C C C C C -0.148917 -0.126241 -0.169038 -0.218958 -0.243526 0.280331 0.084869 0.355029 0.047500 -0.077207 -0.065048 0.105575 -0.154546 0.007325 -0.008319 0.331171 0.00000 2.07899595e+00 3.00617631e-01 -2.13072430e-01 1.55351631e+02 -2.39211586e+01 1.55953611e+02 1.85928596e+01 8.71261926e+00 7.77051100e+01 -12.2635 -0.0010 0.0000 0.0005 4.3744 7.4793 50.0729 58.6343 68.6859 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 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