Gaussian 09 GINC-KIMIK2066 CBGUSER 000136175 EM64L-G09RevD.01 10-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 195.09760959999994 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,6,13,14,1,2,3,5,4/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:22FFFO1NC3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s7;s4s5;s1s2s3s13;s8;s9;s10;s11;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3034.inp" -scrdir="/scratch/" chk=000136175.chk nprocshared=4 mem=3GB #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 000136175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 16 14 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 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 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 (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 1 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 14 14 14 13 6 13 19 8 9 10 11 12 10 15 11 16 17 18 20 21 22 14 1.3575 1.3575 1.3573 1.2263 1.3951 1.4004 1.0179 1.395 1.395 1.3947 1.3949 1.4915 1.3949 1.0871 1.3949 1.0811 1.0867 1.087 1.0954 1.0953 1.0945 1.5034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 5 5 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 7 7 7 20 20 21 4 4 5 1 1 1 2 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 19 19 8 9 9 11 12 12 10 15 15 11 16 16 8 17 17 9 18 18 20 21 22 21 22 22 5 14 14 2 3 13 3 13 13 128.1639 115.2615 116.5746 119.9902 120.0142 119.9956 120.0091 119.9969 119.9939 120.0053 120.7833 119.2113 119.995 124.2353 115.7697 119.9945 120.6924 119.313 120.0004 120.6084 119.3911 111.14 111.1607 110.0678 106.981 108.7009 108.6891 127.4879 120.9009 111.6107 106.9017 106.7749 112.0384 106.7896 111.8944 112.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 19 19 6 6 19 19 5 5 9 9 5 5 8 8 11 11 12 12 10 10 12 12 10 10 10 11 11 11 6 6 15 15 6 6 16 16 4 4 4 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 6 6 6 6 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 8 9 8 9 4 14 4 14 10 15 10 15 11 16 11 16 8 17 8 17 9 18 9 18 20 21 22 20 21 22 7 17 7 17 7 18 7 18 1 2 3 1 2 3 179.9917 -0.0036 -0.052 179.9527 -0.2459 179.9977 179.7983 0.042 -179.9953 0.0354 0.0 -179.9694 -180.0 -0.0542 0.0048 179.9505 0.0048 179.8774 -179.9734 -0.1007 0.0 -179.8821 179.9781 0.096 -149.2518 -30.2103 90.2683 30.7701 149.8115 -89.7098 -0.0047 -179.8792 179.9651 0.0906 -0.0047 179.8788 -179.955 -0.0714 -179.7746 -59.7274 60.2079 0.0001 120.0473 -120.0174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4518 LenP2D= 15511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.17D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00722 0.00878 0.01628 0.01666 0.01706 0.01752 0.01871 0.02036 0.02152 0.02156 0.02156 0.02157 0.02157 0.02158 0.02171 0.07124 0.07287 0.08729 0.10680 0.14958 0.15718 0.16000 0.16000 0.16000 0.16003 0.16047 0.16264 0.18724 0.21900 0.22439 0.23046 0.24236 0.24995 0.24999 0.25053 0.25612 0.27420 0.29931 0.32991 0.34118 0.34202 0.34312 0.34905 0.35131 0.35180 0.35725 0.36260 0.38517 0.42167 0.42772 0.43538 0.45132 0.46442 0.46494 0.46669 0.49186 0.50794 0.53505 0.54769 0.91419 RFO step: Lambda=-1.81781895D-06. 1 2 3 0.00245647 0.00000775 0.00000000 0.00000452 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 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 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 2.71054 2.65142 2.65160 2.37979 2.69985 2.59922 1.93703 2.68090 2.68049 2.68252 2.67983 2.86774 2.65969 2.07419 2.66439 2.06265 2.07136 2.07192 2.08587 2.08616 2.09280 2.94283 2.22857 2.02341 2.03120 2.04537 2.14737 2.09044 2.05501 2.11260 2.11542 2.09625 2.09679 2.09015 2.07865 2.09310 2.11143 2.11479 2.08647 2.08192 2.13122 2.08076 2.07121 1.94693 1.94822 1.93698 1.88573 1.87074 1.87162 2.23916 2.07547 1.96854 1.86046 1.86030 1.96879 1.87727 1.94592 1.94552 -3.14113 0.00355 0.00013 -3.13838 -0.00461 -3.13979 3.13733 0.00214 -3.14070 -0.00323 -0.00208 3.13538 3.14029 0.00231 0.00186 -3.13611 0.00663 -3.13399 -3.11612 0.02644 -0.00691 3.13391 3.11581 -0.02655 -2.63033 -0.51874 1.56804 0.53076 2.64234 -1.55406 -0.00228 3.13835 -3.13976 0.00087 0.00275 -3.13809 3.14068 -0.00015 -3.13652 -1.04378 1.05442 -0.00067 2.09207 -2.09291 0.00008 -0.00023 -0.00016 0.00012 -0.00009 0.00024 0.00011 0.00009 0.00016 0.00003 0.00019 0.00013 0.00009 0.00009 0.00016 0.00002 0.00005 0.00003 0.00011 0.00010 0.00005 0.00011 0.00018 -0.00001 -0.00017 -0.00016 0.00026 -0.00010 -0.00005 0.00002 0.00004 0.00008 -0.00001 -0.00008 0.00003 0.00009 -0.00012 0.00003 0.00003 -0.00007 0.00001 0.00003 -0.00004 -0.00004 -0.00004 0.00003 0.00002 0.00002 0.00002 0.00006 0.00012 -0.00017 -0.00003 -0.00004 0.00002 0.00007 -0.00007 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00011 -0.00012 0.00014 -0.00009 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00009 -0.00015 -0.00008 0.00011 0.00005 0.00012 -0.00025 0.00032 0.00035 -0.00001 0.00009 -0.00012 -0.00014 -0.00001 -0.00010 -0.00004 -0.00019 -0.00024 -0.00017 -0.00008 -0.00021 -0.00006 -0.00002 0.00001 -0.00008 -0.00008 -0.00004 0.00048 -0.00011 -0.00016 0.00028 -0.00004 0.00001 0.00003 0.00000 0.00004 -0.00003 -0.00004 -0.00004 0.00008 -0.00006 -0.00034 0.00039 -0.00001 -0.00005 0.00006 0.00008 -0.00006 -0.00002 0.00000 -0.00003 -0.00013 0.00020 -0.00002 -0.00002 -0.00010 -0.00036 0.00046 -0.00029 -0.00025 0.00077 -0.00077 0.00016 0.00028 0.00011 0.00018 -0.00019 -0.00012 0.00213 -0.00216 0.00242 -0.00187 -0.00004 -0.00001 -0.00011 -0.00008 0.00006 0.00000 0.00013 0.00007 0.00010 0.00017 0.00006 0.00013 -0.00008 -0.00016 -0.00004 -0.00012 -0.00014 0.00010 -0.00003 -0.00018 0.00006 -0.00007 -0.00001 -0.00008 -0.00004 -0.00011 -0.00003 0.00004 0.00002 0.00010 -0.00214 -0.00186 -0.00255 0.00171 0.00198 0.00129 0.00129 -0.00122 -0.00116 0.00012 -0.00021 0.00041 0.00030 -0.00001 0.00027 0.00003 0.00042 0.00048 0.00034 0.00017 0.00044 0.00008 0.00005 -0.00001 0.00023 0.00022 0.00009 -0.00094 0.00064 0.00028 -0.00091 -0.00014 0.00029 -0.00015 0.00002 -0.00009 0.00007 0.00014 0.00011 -0.00025 0.00016 0.00084 -0.00099 0.00002 0.00016 -0.00018 -0.00019 0.00017 0.00002 -0.00009 -0.00004 0.00030 -0.00041 0.00012 0.00012 0.00017 0.00056 -0.00070 0.00013 0.00014 -0.00147 0.00152 -0.00016 -0.00002 0.00046 0.00052 -0.00008 -0.00002 0.00260 -0.00282 0.00314 -0.00228 0.00043 0.00026 0.00038 0.00021 -0.00040 -0.00011 -0.00034 -0.00006 -0.00018 -0.00039 -0.00013 -0.00035 0.00022 0.00031 0.00017 0.00027 0.00049 -0.00013 0.00019 0.00053 -0.00008 0.00024 -0.00012 0.00010 0.00005 0.00027 0.00004 -0.00005 -0.00024 -0.00034 -0.00249 -0.00346 -0.00164 0.00237 0.00140 0.00322 0.00104 -0.00090 -0.00081 0.00012 -0.00012 0.00028 0.00016 -0.00002 0.00017 -0.00002 0.00023 0.00024 0.00017 0.00010 0.00023 0.00002 0.00004 0.00000 0.00015 0.00014 0.00005 -0.00045 0.00052 0.00011 -0.00064 -0.00019 0.00030 -0.00011 0.00002 -0.00005 0.00004 0.00010 0.00006 -0.00017 0.00010 0.00050 -0.00060 0.00001 0.00011 -0.00012 -0.00011 0.00010 0.00001 -0.00009 -0.00007 0.00017 -0.00021 0.00010 0.00010 0.00007 0.00020 -0.00025 -0.00016 -0.00011 -0.00070 0.00075 0.00000 0.00026 0.00057 0.00069 -0.00027 -0.00014 0.00472 -0.00499 0.00556 -0.00415 0.00039 0.00025 0.00027 0.00014 -0.00034 -0.00011 -0.00021 0.00002 -0.00008 -0.00023 -0.00007 -0.00022 0.00014 0.00016 0.00013 0.00015 0.00034 -0.00003 0.00016 0.00035 -0.00003 0.00017 -0.00012 0.00002 0.00001 0.00016 0.00001 -0.00001 -0.00022 -0.00024 -0.00463 -0.00533 -0.00419 0.00408 0.00338 0.00451 2.71158 2.65052 2.65079 2.37991 2.69974 2.59950 1.93719 2.68088 2.68065 2.68250 2.68006 2.86798 2.65987 2.07428 2.66462 2.06267 2.07139 2.07192 2.08602 2.08630 2.09285 2.94238 2.22910 2.02352 2.03056 2.04518 2.14767 2.09033 2.05503 2.11255 2.11545 2.09635 2.09685 2.08998 2.07875 2.09360 2.11083 2.11479 2.08659 2.08181 2.13111 2.08086 2.07122 1.94684 1.94815 1.93716 1.88552 1.87083 1.87172 2.23923 2.07567 1.96829 1.86030 1.86020 1.96810 1.87802 1.94592 1.94579 -3.14056 0.00425 -0.00014 -3.13852 0.00012 3.13840 -3.14029 -0.00201 -3.14031 -0.00297 -0.00181 3.13552 3.13995 0.00221 0.00165 -3.13610 0.00655 -3.13422 -3.11619 0.02622 -0.00677 3.13407 3.11594 -0.02640 -2.62999 -0.51878 1.56820 0.53111 2.64232 -1.55389 -0.00240 3.13838 -3.13975 0.00103 0.00275 -3.13810 3.14046 -0.00039 -3.14115 -1.04911 1.05023 0.00341 2.09545 -2.08840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000086 0.008254 0.002457 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.646393e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 14 14 14 13 6 13 19 8 9 10 11 12 10 15 11 16 17 18 20 21 22 14 1.4344 1.4031 1.4032 1.2593 1.4287 1.3754 1.025 1.4187 1.4185 1.4195 1.4181 1.5175 1.4074 1.0976 1.4099 1.0915 1.0961 1.0964 1.1038 1.1039 1.1075 1.5573 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 6 6 13 5 5 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 7 7 7 20 20 21 4 4 5 1 1 1 2 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 19 19 8 9 9 11 12 12 10 15 15 11 16 16 8 17 17 9 18 18 20 21 22 21 22 22 5 14 14 2 3 13 3 13 13 127.6879 115.9328 116.3793 117.191 123.0354 119.7734 117.7435 121.043 121.2044 120.106 120.137 119.7566 119.0978 119.9256 120.9762 121.1683 119.5462 119.2855 122.1097 119.2185 118.6718 111.5509 111.6249 110.981 108.0443 107.1853 107.2357 128.2944 118.9157 112.789 106.5967 106.5875 112.8035 107.5595 111.493 111.4703 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 13 19 19 6 6 19 19 5 5 9 9 5 5 8 8 11 11 12 12 10 10 12 12 10 10 10 11 11 11 6 6 15 15 6 6 16 16 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 6 6 6 6 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 8 9 8 9 4 14 4 14 10 15 10 15 11 16 11 16 8 17 8 17 9 18 9 18 20 21 22 20 21 22 7 17 7 17 7 18 7 18 1 2 3 1 2 -179.9733 0.2036 0.0072 -179.8159 -0.2639 180.103 -180.2444 0.1226 -179.9486 -0.1849 -0.1194 179.6442 179.9253 0.1326 0.1066 -179.6861 0.3802 -179.5646 -178.5404 1.5149 -0.3961 179.5601 178.5226 -1.5212 -150.7069 -29.7218 89.8421 30.4101 151.3951 -89.041 -0.1306 179.8143 -179.8952 0.0497 0.1573 -179.7991 179.9478 -0.0086 -179.7092 -59.8043 60.4139 -0.0382 119.8667 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.09760959999994 AuxInfo=1/0/N:12,10,11,8,9,7,6,13,14,1,2,3,5,4/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:22FFFO1NC3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s7;s4s5;s1s2s3s13;s8;s9;s10;s11;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.181105 0.000000 2.179154 2.179408 0.000000 3.510160 2.885089 2.891693 0.000000 2.528891 3.361785 3.363583 2.356924 0.000000 3.890903 4.640992 4.643327 3.011315 1.395120 0.000000 6.655598 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13095 0.86128 1.02734 0.89924 1.41598 1.11616 1.41158 0.49636 0.29471 0.49980 1.13099 0.86125 1.03133 0.90149 1.32174 1.39341 1.21675 0.42607 0.47809 0.36390 1.13099 0.86125 1.03130 0.90149 1.32078 1.39429 1.21697 0.42548 0.47849 0.36399 1.13249 0.85917 0.97740 0.84834 1.32218 1.05724 1.01372 0.41422 0.19380 0.36013 1.15912 0.83111 0.82462 0.74860 0.98444 1.00395 1.14314 0.13359 0.16474 0.47704 1.17430 0.81407 0.76658 0.25223 0.81713 0.96762 0.83282 -0.11444 -0.20785 0.19695 1.17437 0.81401 0.76098 0.34884 0.91774 0.92701 0.75861 -0.12685 -0.26085 0.20387 1.17430 0.81407 0.74809 0.53249 0.93232 0.92580 0.79211 0.12793 0.13921 0.25482 1.17430 0.81403 0.75219 0.53676 0.94911 0.94074 0.76207 0.04979 0.11745 0.23154 1.17435 0.81404 0.75290 0.53025 0.92562 0.93813 0.77060 0.11555 0.12650 0.23860 1.17436 0.81398 0.75163 0.55616 0.92998 0.94127 0.76113 0.09663 0.15827 0.24205 1.17415 0.81430 0.72546 0.71666 0.88442 0.94038 0.93231 0.14375 0.24623 0.23167 1.17435 0.81424 0.79134 0.20663 0.88169 0.87304 0.80283 0.11946 0.06747 0.16135 1.17467 0.81378 0.82778 0.25034 0.91337 0.73398 0.72234 0.11149 0.08850 0.07514 0.51937 0.24892 0.51181 0.18246 0.51961 0.23677 0.51965 0.23562 0.49172 0.16298 0.51363 0.25829 0.51390 0.26160 0.51158 0.24831 -3.9549 2.7563 -0.0569 4.8210 -79.6154 -76.9913 -82.9444 4.1466 0.1830 0.0232 0.2350 2.8590 -3.0940 4.1466 0.1830 0.0232 -40.7914 12.4746 -0.8659 -7.5715 4.1135 -0.6088 16.4781 -0.7365 0.6303 -0.0764 -3851.9721 -500.4253 -154.8460 -0.9726 1.6706 8.3138 -0.6763 4.6066 0.1999 -721.7649 -705.5037 -119.5382 0.9838 -3.6353 2.3023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.09760959999994 AuxInfo=1/0/N:12,10,11,8,9,7,6,13,14,1,2,3,5,4/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:22FFFO1NC3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s7;s4s5;s1s2s3s13;s8;s9;s10;s11;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275007 0.000000 2.274947 2.263937 0.000000 3.645329 2.942053 2.946200 0.000000 2.646513 3.426742 3.426896 2.371624 0.000000 4.038788 4.730669 4.731698 3.032650 1.428701 0.000000 6.845361 7.495562 7.497149 5.409777 4.281011 2.853767 0.000000 4.650263 5.756513 5.757185 4.425765 2.430264 1.418669 2.462524 0.000000 5.119455 5.331444 5.334882 2.958511 2.502551 1.418452 2.474769 2.454209 0.000000 6.055556 7.054209 7.055690 5.424484 3.729161 2.448803 1.419526 1.407450 2.829044 0.000000 6.416650 6.713106 6.716879 4.319714 3.770283 2.438247 1.418103 2.808576 1.409932 2.429046 0.000000 8.350994 8.991842 8.985613 6.822932 5.798164 4.371092 1.517543 3.854792 3.864586 2.557293 2.558096 0.000000 2.492774 2.448433 2.448182 1.259333 1.375448 2.517104 5.268516 3.746746 3.044542 4.955638 4.449482 6.765483 0.000000 1.434354 1.403072 1.403167 2.430542 2.444647 3.836721 6.677708 4.833571 4.575317 6.169040 5.968107 8.191599 1.557279 0.000000 4.281671 5.729962 5.731154 4.929176 2.642246 2.186542 3.452167 1.097612 3.450392 2.172353 3.906163 4.728643 4.015999 4.788555 0.000000 5.140813 4.943654 4.949892 2.246602 2.753378 2.179028 3.463400 3.443287 1.091507 3.920543 2.182530 4.739802 2.763456 4.311150 4.352785 0.000000 6.702134 7.888275 7.890380 6.457249 4.595462 3.437602 2.179700 2.166026 3.925118 1.096115 3.426879 2.764591 5.892931 6.993160 2.488391 5.016605 0.000000 7.281212 7.341669 7.347575 4.744461 4.658240 3.426498 2.175107 3.904961 2.161810 3.425203 1.096414 2.760846 5.124963 6.678593 5.002552 2.497899 4.337493 0.000000 2.103339 3.504644 3.503860 3.233295 1.025030 2.091109 4.787721 2.548031 3.388200 3.952359 4.529317 6.278867 2.048264 2.488462 2.309357 3.761082 4.632356 5.498301 0.000000 8.915795 9.304429 9.420629 7.012514 6.304943 4.890608 2.179884 4.610598 4.119104 3.429316 2.727773 1.103797 7.127271 8.614641 5.559166 4.823601 3.756514 2.523079 6.897075 0.000000 8.727512 9.488967 9.599228 7.555564 6.286494 4.894166 2.180922 4.112292 4.624886 2.724146 3.432322 1.103948 7.368333 8.717591 4.811461 5.573691 2.521728 3.756610 6.630559 1.786604 0.000000 8.790708 9.546617 9.290295 7.256172 6.265680 4.865801 2.175528 4.349196 4.354196 3.089231 3.084564 1.107461 7.215590 8.632487 5.181328 5.185914 3.204154 3.191161 6.736471 1.779660 1.780359 0.000000 2.0247962 0.2808781 0.2593962 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4483 LenP2D= 15329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.83D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -776.068055152826 -775.917460012076 0.150595140750 -776.228095389895 -0.310635377819 -776.202534121823 0.025561268072 -776.353574845442 -0.151040723619 -776.386616505533 -0.033041660091 -776.387848889363 -0.001232383830 -776.388009030937 -0.000160141575 -776.388030545235 -0.000021514298 -776.388033567302 -0.000003022067 -776.388046942186 -0.000013374883 -776.388047009668 -0.000000067482 -776.388047083782 -0.000000074114 -776.388047168458 -0.000000084676 -776.388047190835 -0.000000022377 -776.388047191988 -0.000000001153 -776.388047192012 -0.000000000024 -776.388047192024 -0.000000000012 -776.388047192 18 7.739567390497e+02 -3.591393169885e+03 1.157804982132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55598203e+00 1.08441412e+00 -2.23761157e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 9 9 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000329409 0.056599881 0.000256340 0.019872676 -0.013607251 0.036387100 0.019887255 -0.013834721 -0.036544133 -0.002557098 -0.046714428 -0.000112303 0.023516743 -0.000156570 -0.000020741 0.004988800 -0.012785394 0.000024943 -0.017671405 -0.003232237 0.002247574 -0.000973430 0.014310210 -0.000624149 -0.010812113 -0.023526635 -0.000712476 0.005787331 0.008429116 -0.000235822 0.005328775 0.000238570 -0.000285902 -0.007863169 -0.000526166 0.003745191 -0.029873649 0.041032264 0.000214130 -0.007686130 -0.014153508 -0.000036952 0.004053129 0.006273958 0.000134389 0.011100048 0.000123714 0.000161855 -0.004446847 0.003909408 0.000408997 -0.002874265 -0.004781916 0.000403522 0.003371480 0.004202041 -0.000018009 -0.002773154 -0.005604152 0.000300860 -0.004431657 0.004761955 0.000384921 -0.006272729 -0.000958139 -0.006079334 0.056599881 0.014895333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -776.405613086301 -776.405646611491 -0.000033525190 -776.405641937123 0.000004674368 -776.405648389381 -0.000006452258 -776.405648803952 -0.000000414571 -776.405648838697 -0.000000034745 -776.405648840016 -0.000000001319 -776.405648840203 -0.000000000188 -776.405648840220 -0.000000000017 -776.405648840226 -0.000000000006 -776.405648840 10 7.728894691932e+02 -3.552152441852e+03 1.138927701383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 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 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 -24.328110 -24.322251 -24.322196 -18.780270 -14.081624 -10.170588 -10.050678 -9.975089 -9.931369 -9.930137 -9.923014 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0.902559 0.919818 0.941855 0.945626 0.960408 0.966564 0.997602 1.019278 1.023024 1.059531 1.069004 1.083293 1.113350 1.149748 1.185262 1.187052 1.246705 1.274023 1.354673 1.380308 1.448318 1.668279 1.756443 1.822249 2.131441 22.222979 22.299529 22.435289 22.526545 22.557643 22.596278 22.639780 22.687929 22.763253 31.459315 41.513916 52.878460 52.898891 53.025220 37.167047 37.166765 37.166859 29.117092 22.044366 15.964742 15.956640 15.956895 15.956544 15.954618 15.955053 15.954441 15.954637 15.956057 3.294932 3.871197 3.872400 2.510413 2.137672 1.543690 1.752539 1.604535 2.110156 1.915288 1.717206 1.834133 1.927190 1.612564 2.742372 2.498157 1.501436 1.395720 1.532687 1.717305 2.990121 2.714216 2.146849 1.943357 1.484335 1.090985 3.043210 2.955305 2.912527 3.515299 1.171791 1.457572 1.521881 1.361560 1.603344 2.516454 1.136917 1.515664 2.223504 1.363877 1.804574 3.367582 3.499482 2.126980 2.708515 1.566551 1.996370 1.212970 1.766062 1.942264 1.465729 1.381757 1.367023 1.076709 1.490708 1.375519 0.946068 1.767115 1.569767 1.399211 1.426992 1.137684 1.823559 1.463902 1.507682 1.835844 2.040956 1.388612 1.560800 1.561769 1.713331 1.489640 2.238693 1.698456 1.716363 1.981608 1.760605 2.040006 1.555583 2.348130 2.521683 1.609302 2.052717 2.411653 1.860760 2.685027 2.150266 2.332181 3.206521 2.723669 2.342575 2.255496 2.790329 2.601094 2.512846 2.842834 2.821729 3.156338 2.717669 2.675904 3.294555 3.028278 3.110322 2.962420 2.894049 3.429323 3.040874 2.888508 2.849669 3.089465 2.771288 3.045978 3.332478 2.698024 2.744766 2.920593 3.166551 2.667190 3.320567 2.739682 2.679827 2.896038 3.737452 3.133220 5.060726 6.295845 6.331085 6.445928 57.405859 57.410282 57.381898 57.412553 57.407935 57.400507 57.383177 57.397011 57.382286 80.072468 105.844839 135.443183 135.438865 135.433692 7.728894691932D+02 PT678.400S 2017-07-10T21:12:39.000+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 F F F O N C C C C C C C C C H H H H H H H H -0.153398 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156 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 -24.32811 -24.32225 -24.32220 -18.78027 -14.08162 -10.17059 -10.05068 -9.97509 -9.93137 -9.93014 -9.92301 -9.91964 -9.91915 -9.90395 -1.20966 -1.13329 -1.13251 -0.99411 -0.90292 -0.79587 -0.73067 -0.69559 -0.68970 -0.64062 -0.59683 -0.58249 -0.54954 -0.53924 -0.53538 -0.53158 -0.49890 -0.43760 -0.43026 -0.41811 -0.40889 -0.40760 -0.40481 -0.40175 -0.39035 -0.38529 -0.38474 -0.37433 -0.36824 -0.36260 -0.35274 -0.34042 -0.33233 -0.31686 -0.28907 -0.24705 -0.24436 -0.21654 -0.09417 -0.05595 -0.03196 0.00229 0.02495 0.04980 0.07217 0.07587 0.08623 0.09252 0.11849 0.12435 0.13841 0.14406 0.15044 0.16055 0.16342 0.18210 0.19519 0.20439 0.23154 0.23497 0.24754 0.25353 0.25456 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13103 0.86125 1.02988 0.91289 1.40871 1.08966 1.40859 0.50599 0.32721 0.50879 1.13105 0.86122 1.03363 0.91124 1.32067 1.38613 1.19911 0.43623 0.48230 0.37605 1.13105 0.86122 1.03359 0.91129 1.32244 1.38670 1.19680 0.43723 0.48268 0.37486 1.13256 0.85912 0.97986 0.86353 1.31468 1.02957 1.02164 0.42713 0.20458 0.37233 1.15914 0.83111 0.82560 0.74875 0.97730 1.00385 1.14061 0.13143 0.16085 0.46994 1.17438 0.81412 0.76445 0.30363 0.79291 0.95719 0.82626 -0.11923 -0.22189 0.20613 1.17443 0.81406 0.75929 0.38895 0.90444 0.91320 0.75107 -0.12290 -0.23904 0.20692 1.17435 0.81410 0.74820 0.55279 0.92422 0.91616 0.78552 0.13521 0.12855 0.25885 1.17435 0.81407 0.75239 0.55156 0.93767 0.92725 0.75945 0.06181 0.11820 0.23329 1.17440 0.81407 0.75300 0.54462 0.91787 0.92975 0.76331 0.10412 0.11889 0.24274 1.17440 0.81402 0.75191 0.56733 0.91763 0.93493 0.75713 0.07293 0.14453 0.24655 1.17419 0.81433 0.72343 0.73141 0.86980 0.93667 0.92698 0.14393 0.25156 0.23215 1.17442 0.81428 0.79016 0.23600 0.86563 0.86460 0.79477 0.09963 0.05873 0.16704 1.17494 0.81370 0.82309 0.35100 0.88106 0.69762 0.69064 0.11313 0.08311 0.07229 0.51475 0.25938 0.50662 0.19155 0.51553 0.24801 0.51512 0.24834 0.48660 0.16603 0.50965 0.26070 0.50984 0.26393 0.50624 0.25390 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 F F F O N C C C C C C C C C H H H H H H H H -0.183991 -0.137624 -0.137856 -0.204997 -0.448578 0.502047 0.449582 -0.437927 -0.330048 -0.362761 -0.381360 -0.804457 0.134742 0.299409 0.225866 0.301834 0.236462 0.236538 0.347370 0.229652 0.226234 0.239861 0.00000 -1.83261366e+00 1.06888198e+00 -2.06393203e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6580 2.7168 -0.0525 5.3927 -79.5839 -77.6683 -83.6007 3.9149 0.3071 0.0037 0.7004 2.6160 -3.3164 3.9149 0.3071 0.0037 -64.0980 11.5695 -1.1415 -11.5001 1.8442 -1.1798 15.2986 -0.6672 0.8371 -0.1357 -3976.1917 -518.5936 -161.3785 -19.0587 9.3419 -9.3464 -0.8009 9.0293 0.1314 -757.2374 -740.1914 -123.7112 1.1330 -3.0576 -3.8093 0 -776.4056488 3.063E-9 1.44E-4 0.5207482,1.9449302,-2.4656783,2.9106226,0.2283286,0.0027571 C01 [X(C9H8F3N1O1)] -1.8326137 1.068882 -0.0206393 @ 0.000018617 0.000079316 0.000007533 -0.000177536 0.000105241 -0.000138538 -0.000095700 0.000092582 0.000104105 -0.000036530 -0.000118256 -0.000287339 -0.000429458 0.000113825 -0.000120747 0.000333265 -0.000030226 -0.000030374 -0.000036508 0.000119316 0.000039392 0.000028288 -0.000039856 -0.000014212 0.000056092 0.000026148 -0.000019805 -0.000065866 -0.000041046 0.000026079 -0.000036559 -0.000141999 0.000007856 -0.000087161 0.000000699 -0.000128449 0.000193804 -0.000140055 0.000701152 0.000310977 -0.000139938 -0.000185478 0.000001864 0.000092102 -0.000005223 -0.000066186 -0.000077289 0.000008323 0.000006370 0.000071693 -0.000009674 0.000018049 -0.000041898 -0.000010570 0.000109266 0.000085989 -0.000038787 -0.000003778 -0.000089507 0.000069592 -0.000020068 0.000080662 0.000066187 -0.000021240 -0.000007501 -0.000041023 195.09760959999994 AuxInfo=1/0/N:12,10,11,8,9,7,6,13,14,1,2,3,5,4/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:22FFFO1NC3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s7;s4s5;s1s2s3s13;s8;s9;s10;s11;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000136175 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.09760959999994 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,6,13,14,1,2,3,5,4/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:22FFFO1NC3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s7;s4s5;s1s2s3s13;s8;s9;s10;s11;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28782.inp" -scrdir="/scratch/" chk=000136175-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 000136175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 16 14 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 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 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 (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| 0.000701 0.000142 0.016514 0.004267 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.777425e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 863.9296299329 156 368 156 52 52 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 22 22 22 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 0 195.09760959999994 AuxInfo=1/0/N:12,10,11,8,9,7,6,13,14,1,2,3,5,4/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:22FFFO1NC3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s7;s4s5;s1s2s3s13;s8;s9;s10;s11;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275008 0.000000 2.274947 2.263936 0.000000 3.645329 2.942053 2.946200 0.000000 2.646513 3.426742 3.426896 2.371624 0.000000 4.038787 4.730669 4.731698 3.032650 1.428701 0.000000 6.845361 7.495563 7.497149 5.409776 4.281012 2.853768 0.000000 4.650262 5.756513 5.757185 4.425764 2.430263 1.418668 2.462525 0.000000 5.119455 5.331445 5.334882 2.958511 2.502551 1.418453 2.474769 2.454209 0.000000 6.055555 7.054209 7.055690 5.424484 3.729161 2.448803 1.419527 1.407450 2.829045 0.000000 6.416650 6.713106 6.716880 4.319714 3.770283 2.438247 1.418102 2.808576 1.409932 2.429046 0.000000 8.350994 8.991842 8.985613 6.822932 5.798164 4.371092 1.517542 3.854792 3.864586 2.557293 2.558096 0.000000 2.492774 2.448433 2.448182 1.259332 1.375447 2.517104 5.268516 3.746745 3.044541 4.955638 4.449482 6.765482 0.000000 1.434354 1.403072 1.403167 2.430542 2.444647 3.836721 6.677709 4.833571 4.575317 6.169040 5.968107 8.191599 1.557280 0.000000 4.281670 5.729962 5.731153 4.929175 2.642246 2.186542 3.452168 1.097612 3.450392 2.172354 3.906163 4.728643 4.015999 4.788555 0.000000 5.140813 4.943654 4.949893 2.246602 2.753378 2.179028 3.463400 3.443286 1.091506 3.920543 2.182530 4.739801 2.763456 4.311150 4.352784 0.000000 6.702134 7.888276 7.890380 6.457249 4.595463 3.437602 2.179701 2.166026 3.925119 1.096115 3.426879 2.764591 5.892931 6.993160 2.488392 5.016604 0.000000 7.281211 7.341669 7.347575 4.744460 4.658240 3.426498 2.175107 3.904961 2.161810 3.425203 1.096414 2.760846 5.124962 6.678593 5.002552 2.497898 4.337493 0.000000 2.103339 3.504644 3.503860 3.233294 1.025029 2.091108 4.787722 2.548031 3.388200 3.952359 4.529317 6.278866 2.048264 2.488462 2.309357 3.761081 4.632356 5.498301 0.000000 8.915794 9.304429 9.420629 7.012514 6.304943 4.890608 2.179884 4.610599 4.119104 3.429317 2.727773 1.103797 7.127271 8.614641 5.559167 4.823601 3.756514 2.523079 6.897075 0.000000 8.727512 9.488968 9.599229 7.555564 6.286494 4.894166 2.180922 4.112293 4.624886 2.724147 3.432322 1.103947 7.368333 8.717591 4.811462 5.573690 2.521728 3.756610 6.630559 1.786604 0.000000 8.790707 9.546616 9.290295 7.256171 6.265680 4.865800 2.175527 4.349195 4.354195 3.089230 3.084563 1.107460 7.215589 8.632486 5.181327 5.185913 3.204154 3.191161 6.736470 1.779659 1.780358 0.000000 C9H8F3NO 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 0 195.09760959999994 AuxInfo=1/0/N:12,10,11,8,9,7,6,13,14,1,2,3,5,4/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:22FFFO1NC3C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;s5;;s6;s6;s7s8;s7s9;s7;s4s5;s1s2s3s13;s8;s9;s10;s11;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0247964 0.2808781 0.2593962 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= 5050 NPrTT= 26424 LenC2= 4483 LenP2D= 15329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.83D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -776.077371179249 -775.732664595791 0.344706583458 -776.153378952702 -0.420714356912 -776.368766848843 -0.215387896141 -776.389147052197 -0.020380203355 -776.404955665598 -0.015808613400 -776.405586877916 -0.000631212318 -776.405611157426 -0.000024279510 -776.405621743272 -0.000010585846 -776.405646286498 -0.000024543227 -776.405645393734 0.000000892764 -776.405646579929 -0.000001186195 -776.405646565687 0.000000014242 -776.405646614554 -0.000000048867 -776.405646616281 -0.000000001727 -776.405646616354 -0.000000000073 -776.405646616381 -0.000000000027 -776.405646616 17 7.728894882710e+02 -3.552152530909e+03 1.138927766089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929979. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.84D-15 1.45D-09 XBig12= 3.95D+02 1.57D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.84D-15 1.45D-09 XBig12= 9.17D+01 2.13D+00. 66 vectors produced by pass 2 Test12= 7.84D-15 1.45D-09 XBig12= 4.60D-01 1.00D-01. 66 vectors produced by pass 3 Test12= 7.84D-15 1.45D-09 XBig12= 2.80D-04 2.23D-03. 53 vectors produced by pass 4 Test12= 7.84D-15 1.45D-09 XBig12= 5.55D-08 3.80D-05. 9 vectors produced by pass 5 Test12= 7.84D-15 1.45D-09 XBig12= 8.91D-12 4.50D-07. 3 vectors produced by pass 6 Test12= 7.84D-15 1.45D-09 XBig12= 2.95D-15 9.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 329 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.812 7.914 109.839 0.625 -0.010 55.748 301.263 31.546 252.677 1.170 0.097 87.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT783S 2017-07-10T21:16:26.000+02:00 -24.32811 -24.32225 -24.32220 -18.78027 -14.08162 -10.17059 -10.05068 -9.97509 -9.93137 -9.93014 -9.92301 -9.91964 -9.91915 -9.90395 -1.20966 -1.13329 -1.13251 -0.99411 -0.90292 -0.79587 -0.73067 -0.69559 -0.68970 -0.64062 -0.59683 -0.58249 -0.54954 -0.53924 -0.53538 -0.53158 -0.49890 -0.43760 -0.43026 -0.41811 -0.40889 -0.40760 -0.40481 -0.40175 -0.39035 -0.38529 -0.38474 -0.37433 -0.36824 -0.36260 -0.35274 -0.34042 -0.33233 -0.31685 -0.28907 -0.24704 -0.24436 -0.21654 -0.09417 -0.05595 -0.03196 0.00230 0.02495 0.04980 0.07218 0.07587 0.08623 0.09252 0.11849 0.12435 0.13841 0.14406 0.15044 0.16055 0.16342 0.18210 0.19519 0.20440 0.23154 0.23498 0.24755 0.25354 0.25456 0.27305 0.28182 0.29249 0.30267 0.30592 0.31404 0.32443 0.33754 0.34378 0.35047 0.36506 0.37614 0.37841 0.39692 0.39925 0.41365 0.42692 0.43296 0.43957 0.47019 0.47768 0.49064 0.50461 0.54565 0.57475 0.60936 0.61654 0.63538 0.64835 0.68342 0.72308 0.73299 0.73844 0.74822 0.74921 0.80333 0.81102 0.85630 0.86216 0.88004 0.90256 0.91982 0.94185 0.94563 0.96041 0.96657 0.99760 1.01928 1.02302 1.05953 1.06900 1.08330 1.11336 1.14975 1.18526 1.18707 1.24671 1.27402 1.35468 1.38031 1.44832 1.66828 1.75645 1.82225 2.13144 22.22298 22.29953 22.43529 22.52655 22.55764 22.59628 22.63978 22.68793 22.76325 31.45932 41.51392 52.87846 52.89889 53.02522 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 F F F O N C C C C C C C C C H H H H H H H H -0.183999 -0.137625 -0.137857 -0.205020 -0.448613 0.502094 0.449554 -0.437895 -0.330123 -0.362748 -0.381360 -0.804443 0.134792 0.299435 0.225863 0.301837 0.236462 0.236531 0.347370 0.229650 0.226234 0.239861 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 F F F O N C C C C C C C C C -0.183999 -0.137625 -0.137857 -0.205020 -0.101242 0.502094 0.449554 -0.212032 -0.028285 -0.126286 -0.144830 -0.108698 0.134792 0.299435 0.00000 1.81191634e+00 1.10347781e+00 2.46238681e-02 1.77812009e+02 7.91373884e+00 1.09838906e+02 6.24958123e-01 -1.02044455e-02 5.57484661e+01 -40.4590 -15.5388 -6.0824 -5.0812 0.0004 0.0008 0.0008 19.2380 45.1964 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 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 -39.9402 19.1935 45.1545 65.6710 102.1699 159.2366 205.8704 249.6972 262.4956 300.0442 355.4995 360.0318 396.8259 407.2644 440.2647 476.4087 517.6597 527.8236 629.9844 640.1363 692.5141 710.2348 718.9419 750.7139 821.8484 825.8793 851.4496 851.9901 949.2836 985.7748 989.5190 1006.7252 1011.0907 1036.0959 1047.5030 1085.3738 1133.0814 1195.8886 1210.3618 1225.6377 1262.6491 1315.7071 1374.4315 1399.1776 1414.9513 1469.6176 1473.3176 1508.1177 1523.9725 1600.7194 1627.0778 1647.1482 2977.6692 3059.2730 3089.6409 3113.3518 3133.3409 3144.0391 3194.6603 3506.0690 1.0235 10.3446 5.8880 5.1444 6.8290 4.6346 7.9631 9.1585 7.6534 6.3395 4.3121 4.5942 6.4935 2.9562 13.2348 9.1908 2.5636 8.2426 9.2601 9.1034 3.9880 1.7090 2.2505 4.9803 6.4162 1.4999 1.6737 3.1300 1.3500 1.3533 1.4335 6.2673 3.5373 12.5400 1.5636 6.6916 1.3053 1.1279 4.7676 2.6241 2.4107 1.3651 5.4324 1.2202 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