Gaussian 09 GINC-KIMIK2064 CBGUSER 000298178 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.0846127999999 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,1,2,3,4,7,8,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:20FFFFNNNNC3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s6;s5;s6;s1s9;s2s10s11;s3s9;s4s10s13;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1741.inp" -scrdir="/scratch/" chk=000298178.chk nprocshared=4 mem=3GB #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 000298178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 19 19 19 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 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 1 1 1 2 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 13 11 12 13 14 7 9 15 8 10 16 17 18 19 20 11 13 12 14 12 14 1.3316 1.3316 1.3315 1.3315 1.4299 1.4309 1.038 1.4299 1.4309 1.038 1.025 1.0292 1.0251 1.0292 1.4125 1.4161 1.4125 1.4162 1.4002 1.3963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 10 5 5 17 6 6 19 5 5 11 6 6 12 1 1 9 2 2 10 3 3 9 4 4 10 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 15 15 10 16 16 17 18 18 19 20 20 11 13 13 12 14 14 9 12 12 10 11 11 9 14 14 10 13 13 118.5884 106.5522 113.0362 118.5944 106.5555 113.0373 113.5628 107.7276 106.7839 113.5689 107.7354 106.7856 122.4775 122.0257 115.0805 122.4808 122.0228 115.0801 120.287 117.2631 122.4494 120.2879 117.2623 122.4493 119.5461 118.0063 122.4427 119.5462 118.0058 122.443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 15 7 7 15 15 10 10 16 16 8 8 16 16 5 5 13 13 5 5 11 11 6 6 14 14 6 6 12 12 1 1 9 9 3 3 9 9 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 14 17 18 17 18 11 13 11 13 19 20 19 20 12 14 12 14 1 12 1 12 3 14 3 14 2 11 2 11 4 13 4 13 2 10 2 10 4 10 4 10 17.9213 -100.1226 -110.8986 131.0576 53.0937 -134.6772 178.8461 -8.9247 17.9474 -100.1074 -110.882 131.0631 53.0674 -134.7045 178.8314 -8.9406 -6.8501 173.3991 -179.5788 0.6704 7.8976 -171.2773 -179.3374 1.4877 -6.8511 173.3983 -179.5787 0.6708 7.8988 -171.277 -179.3369 1.4873 -1.3017 178.456 178.4563 -1.786 -1.0377 178.1502 178.1493 -2.6628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4246 LenP2D= 14742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.21D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00415 0.00835 0.00899 0.01041 0.01283 0.01497 0.01678 0.01758 0.01897 0.01967 0.01973 0.02004 0.02007 0.02060 0.02146 0.03892 0.04224 0.15200 0.15246 0.16000 0.16000 0.16129 0.16852 0.22263 0.22726 0.24555 0.24961 0.24989 0.24999 0.24999 0.25000 0.25043 0.25927 0.30632 0.38433 0.40368 0.40865 0.40998 0.41118 0.41587 0.41903 0.42294 0.42902 0.43237 0.43348 0.43542 0.43656 0.44255 0.46308 0.48106 0.50652 0.58934 0.59121 0.59142 RFO step: Lambda=-2.47344302D-07. 1 2 3 0.00126008 0.00000131 0.00000000 0.00000448 0.00000434 0.00000434 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.65691 2.65690 2.65782 2.65782 2.67619 2.65299 1.92785 2.67619 2.65299 1.92785 1.94503 1.93643 1.94503 1.93643 2.68148 2.68732 2.68148 2.68732 2.66086 2.63876 2.16636 1.99525 2.03742 2.16636 1.99525 2.03741 1.98140 1.95835 1.96632 1.98140 1.95835 1.96632 2.18134 2.09789 2.00312 2.18134 2.09788 2.00312 2.09109 2.05437 2.13772 2.09109 2.05437 2.13772 2.05178 2.08980 2.14155 2.05177 2.08980 2.14155 0.87665 -1.37774 -1.81990 2.20889 0.54361 -2.64452 -3.05275 0.04231 0.87665 -1.37775 -1.81989 2.20889 0.54359 -2.64453 -3.05278 0.04228 -0.00692 3.13605 -3.10422 0.03874 0.03715 -3.09216 3.13676 0.00745 -0.00692 3.13604 -3.10422 0.03874 0.03715 -3.09216 3.13675 0.00745 -0.06184 3.07841 3.07841 -0.06453 -0.00584 3.12320 3.12320 -0.03094 0.00010 0.00010 0.00009 0.00009 0.00003 -0.00005 0.00000 0.00003 -0.00005 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00002 0.00004 -0.00004 -0.00013 0.00002 -0.00004 0.00001 0.00002 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00003 -0.00009 0.00007 0.00003 -0.00009 0.00001 -0.00006 0.00004 0.00001 -0.00006 0.00004 -0.00006 0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00001 0.00003 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00021 0.00021 0.00014 0.00014 0.00057 0.00004 0.00006 0.00057 0.00004 0.00006 0.00015 0.00004 0.00015 0.00004 -0.00013 0.00007 -0.00014 0.00007 -0.00007 -0.00028 -0.00010 -0.00043 -0.00003 -0.00010 -0.00043 -0.00003 -0.00006 -0.00052 -0.00037 -0.00006 -0.00052 -0.00037 0.00024 0.00000 -0.00026 0.00024 0.00000 -0.00026 0.00002 -0.00015 0.00013 0.00002 -0.00015 0.00013 -0.00025 0.00012 0.00013 -0.00025 0.00012 0.00013 -0.00038 0.00067 0.00119 0.00223 -0.00064 -0.00091 -0.00233 -0.00260 -0.00038 0.00066 0.00119 0.00223 -0.00065 -0.00091 -0.00234 -0.00260 -0.00008 -0.00032 0.00016 -0.00008 0.00037 -0.00006 0.00014 -0.00028 -0.00009 -0.00033 0.00016 -0.00008 0.00037 -0.00005 0.00014 -0.00028 -0.00021 0.00002 0.00002 0.00025 -0.00037 0.00006 0.00006 0.00048 0.00013 0.00013 0.00012 0.00012 -0.00026 -0.00022 -0.00008 -0.00026 -0.00022 -0.00008 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00011 0.00001 0.00011 0.00007 -0.00007 0.00012 -0.00001 -0.00004 0.00012 -0.00001 -0.00004 -0.00042 0.00008 -0.00013 -0.00042 0.00008 -0.00013 0.00021 -0.00005 -0.00016 0.00021 -0.00005 -0.00016 0.00009 -0.00018 0.00008 0.00010 -0.00018 0.00008 -0.00006 -0.00002 0.00009 -0.00006 -0.00002 0.00009 0.00012 0.00061 -0.00004 0.00045 -0.00059 -0.00082 -0.00041 -0.00064 0.00012 0.00061 -0.00004 0.00045 -0.00059 -0.00082 -0.00041 -0.00064 -0.00026 -0.00031 -0.00005 -0.00010 0.00016 0.00016 -0.00003 -0.00003 -0.00026 -0.00031 -0.00004 -0.00010 0.00016 0.00016 -0.00003 -0.00004 0.00006 0.00011 0.00011 0.00016 0.00010 0.00010 0.00010 0.00010 0.00034 0.00035 0.00027 0.00027 0.00031 -0.00018 -0.00002 0.00031 -0.00018 -0.00002 0.00013 0.00004 0.00013 0.00004 -0.00012 0.00018 -0.00012 0.00018 0.00000 -0.00036 0.00000 -0.00046 -0.00009 0.00000 -0.00046 -0.00010 -0.00049 -0.00044 -0.00051 -0.00049 -0.00044 -0.00051 0.00045 -0.00005 -0.00042 0.00045 -0.00005 -0.00042 0.00011 -0.00033 0.00022 0.00011 -0.00033 0.00022 -0.00031 0.00010 0.00022 -0.00031 0.00010 0.00022 -0.00025 0.00128 0.00115 0.00268 -0.00123 -0.00173 -0.00275 -0.00324 -0.00026 0.00127 0.00114 0.00267 -0.00124 -0.00173 -0.00275 -0.00325 -0.00035 -0.00064 0.00012 -0.00018 0.00053 0.00011 0.00010 -0.00032 -0.00035 -0.00064 0.00012 -0.00018 0.00053 0.00011 0.00010 -0.00032 -0.00015 0.00013 0.00013 0.00042 -0.00027 0.00016 0.00016 0.00059 2.65725 2.65725 2.65809 2.65809 2.67649 2.65281 1.92783 2.67649 2.65281 1.92783 1.94516 1.93646 1.94516 1.93646 2.68136 2.68750 2.68136 2.68750 2.66086 2.63840 2.16637 1.99479 2.03732 2.16637 1.99479 2.03731 1.98091 1.95791 1.96581 1.98091 1.95791 1.96581 2.18179 2.09784 2.00270 2.18179 2.09783 2.00270 2.09121 2.05404 2.13794 2.09121 2.05404 2.13794 2.05146 2.08990 2.14176 2.05146 2.08990 2.14177 0.87640 -1.37646 -1.81875 2.21157 0.54237 -2.64624 -3.05550 0.03907 0.87639 -1.37648 -1.81875 2.21157 0.54236 -2.64626 -3.05553 0.03903 -0.00726 3.13541 -3.10410 0.03857 0.03768 -3.09205 3.13686 0.00713 -0.00727 3.13541 -3.10410 0.03857 0.03768 -3.09205 3.13686 0.00713 -0.06199 3.07854 3.07854 -0.06411 -0.00612 3.12336 3.12336 -0.03035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000038 0.005947 0.001260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.517438e-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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 13 11 12 13 14 7 9 15 8 10 16 17 18 19 20 11 13 12 14 12 14 1.406 1.406 1.4065 1.4065 1.4162 1.4039 1.0202 1.4162 1.4039 1.0202 1.0293 1.0247 1.0293 1.0247 1.419 1.4221 1.419 1.4221 1.4081 1.3964 -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 = -0.0001 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 7 7 9 8 8 10 5 5 17 6 6 19 5 5 11 6 6 12 1 1 9 2 2 10 3 3 9 4 4 10 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 15 15 10 16 16 17 18 18 19 20 20 11 13 13 12 14 14 9 12 12 10 11 11 9 14 14 10 13 13 124.1234 114.3193 116.7353 124.1235 114.3193 116.7349 113.5257 112.2052 112.6617 113.5258 112.2054 112.6618 124.9814 120.2001 114.7702 124.9816 120.1999 114.7702 119.8109 117.7065 122.4826 119.8109 117.7066 122.4825 117.5581 119.7367 122.7015 117.5579 119.7368 122.7016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0 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 9 9 15 15 7 7 15 15 10 10 16 16 8 8 16 16 5 5 13 13 5 5 11 11 6 6 14 14 6 6 12 12 1 1 9 9 3 3 9 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 17 18 17 18 11 13 11 13 19 20 19 20 12 14 12 14 1 12 1 12 3 14 3 14 2 11 2 11 4 13 4 13 2 10 2 10 4 10 4 50.2285 -78.9388 -104.2727 126.56 31.1464 -151.5197 -174.9097 2.4242 50.2281 -78.9395 -104.2722 126.5602 31.1456 -151.5206 -174.9113 2.4225 -0.3964 179.6822 -177.8587 2.2198 2.1285 -177.1675 179.7228 0.4269 -0.3965 179.6821 -177.8588 2.2199 2.1284 -177.1675 179.7227 0.4268 -3.543 176.3799 176.38 -3.6971 -0.3348 178.9463 178.9464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.0846127999999 AuxInfo=1/0/N:11,12,13,14,9,10,1,2,3,4,7,8,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:20FFFFNNNNC3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s6;s5;s6;s1s9;s2s10s11;s3s9;s4s10s13;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.620308 0.000000 4.746312 5.427202 0.000000 5.427196 4.746336 2.646864 0.000000 2.856482 4.823818 2.836787 4.823593 0.000000 4.823866 2.856572 4.823565 2.836738 5.769223 0.000000 2.919701 5.258961 4.014486 5.968831 1.429933 6.622843 0.000000 5.258965 2.919571 5.969052 4.014731 6.622971 1.429945 7.470106 0.000000 2.380277 3.647618 2.374494 3.654343 1.430871 4.341296 2.459722 5.238733 0.000000 3.647624 2.380293 3.654354 2.374505 4.341299 1.430869 5.238616 2.459806 2.916224 0.000000 1.331636 2.332812 3.616535 4.096650 2.492623 3.779475 3.075231 4.438812 1.412518 2.465397 0.000000 2.332818 1.331639 4.096653 3.616543 3.779450 2.492663 4.438769 3.075227 2.465396 1.412521 1.400201 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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 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13092 0.86136 1.02435 0.90745 1.36628 1.17988 1.40123 0.44589 0.34148 0.49072 1.13092 0.86136 1.02435 0.90746 1.36624 1.17992 1.40123 0.44587 0.34151 0.49072 1.13092 0.86136 1.02440 0.91035 1.35848 1.18421 1.40390 0.44479 0.34182 0.48946 1.13092 0.86136 1.02440 0.91035 1.35853 1.18417 1.40390 0.44481 0.34180 0.48946 1.15935 0.83096 0.83703 0.79128 0.89499 0.98476 1.14840 0.11026 0.17391 0.42608 1.15935 0.83096 0.83701 0.79127 0.89497 0.98458 1.14860 0.11026 0.17372 0.42628 1.15948 0.83093 0.85884 0.77840 1.09984 0.99682 0.92428 0.43396 0.26172 0.17918 1.15948 0.83093 0.85882 0.77837 1.09983 0.99675 0.92439 0.43398 0.26168 0.17924 1.17425 0.81412 0.75161 0.35157 0.84255 0.91555 0.86271 -0.05568 0.02360 0.24852 1.17425 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AuxInfo=1/0/N:11,12,13,14,9,10,1,2,3,4,7,8,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:20FFFFNNNNC3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s6;s5;s6;s1s9;s2s10s11;s3s9;s4s10s13;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.716552 0.000000 4.859394 5.583799 0.000000 5.583799 4.859391 2.791628 0.000000 2.923655 4.911399 2.779531 4.871987 0.000000 4.911400 2.923658 4.871983 2.779524 5.737680 0.000000 2.868655 5.317819 4.103608 6.137505 1.416177 6.681752 0.000000 5.317821 2.868654 6.137506 4.103605 6.681755 1.416177 7.514922 0.000000 2.444155 3.732310 2.418896 3.746796 1.403902 4.335766 2.491413 5.296260 0.000000 3.732309 2.444153 3.746795 2.418895 4.335766 1.403902 5.296256 2.491414 2.933185 0.000000 1.405974 2.408384 3.679968 4.179661 2.503723 3.787755 3.076420 4.461962 1.418978 2.478342 0.000000 2.408383 1.405974 4.179662 3.679967 3.787755 2.503725 4.461960 3.076421 2.478343 1.418978 1.408065 0.000000 3.697051 4.177669 1.406457 2.424100 2.449841 3.743088 3.729280 4.931852 1.422068 2.473411 2.393048 2.773332 0.000000 4.177668 3.697050 2.424098 1.406457 3.743089 2.449839 4.931849 3.729282 2.473411 1.422068 2.773331 2.393048 1.396370 0.000000 3.936326 5.774915 2.371650 4.894745 1.020174 6.225569 2.058220 7.277744 2.073722 4.855422 3.384514 4.551058 2.598094 3.990200 0.000000 5.774912 3.936329 4.894730 2.371631 6.225562 1.020174 7.277735 2.058219 4.855415 2.073719 4.551053 3.384513 3.990190 2.598083 6.574470 0.000000 2.926097 5.203442 4.410063 6.251088 2.056356 6.638433 1.029266 7.487755 2.770203 5.307327 3.164588 4.442943 3.950381 5.041126 2.690187 7.248802 0.000000 2.548480 5.213874 4.813552 6.664816 2.037760 6.918339 1.024713 7.586278 2.922491 5.556975 3.153646 4.546801 4.282671 5.382507 2.785552 7.605875 1.709432 0.000000 5.203433 2.926077 6.251099 4.410073 6.638437 2.056357 7.487755 1.029266 5.307332 2.770204 4.442940 3.164581 5.041135 3.950390 7.248809 2.690186 7.584505 7.450351 0.000000 5.213894 2.548500 6.664821 4.813547 6.918353 2.037761 7.586288 1.024713 5.556989 2.922499 4.546818 3.153662 5.382516 4.282676 7.605893 2.785553 7.450363 7.618933 1.709433 0.000000 0.9078311 0.5461972 0.3449600 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4229 LenP2D= 14649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.95D-05 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 146 146 146 147 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -849.475144067979 -849.490796554764 -0.015652486785 -849.563309421156 -0.072512866393 -849.568689002180 -0.005379581024 -849.572751717257 -0.004062715077 -849.573044409088 -0.000292691831 -849.573049916060 -0.000005506972 -849.573054473421 -0.000004557362 -849.573043226167 0.000011247254 -849.573043370864 -0.000000144697 -849.573043386404 -0.000000015540 -849.573043425853 -0.000000039449 -849.573043429263 -0.000000003410 -849.573043429304 -0.000000000041 -849.573043429315 -0.000000000011 -849.573043429311 0.000000000004 -849.573043429 16 8.467366986421e+02 -3.905001694410e+03 1.257072942559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.51348768e-04 -4.43232123e-01 9.21954786e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 9 9 9 9 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.029208907 -0.050823401 -0.003581111 0.029217208 -0.050818154 0.003597192 -0.030860592 0.050400293 -0.001304701 0.030853349 0.050404148 0.001288626 0.008959158 0.025943921 0.009391726 -0.008947443 0.025909151 -0.009420982 -0.008841059 -0.023657533 -0.004123461 0.008833808 -0.023634476 0.004140673 -0.007025826 0.001410224 -0.007780642 0.007026188 0.001418312 0.007776299 0.021004919 0.042956037 0.001562528 -0.021008698 0.042950025 -0.001574626 0.019656212 -0.045742443 -0.000676891 -0.019646957 -0.045746690 0.000689467 0.008334461 -0.005607267 -0.005747343 -0.008332333 -0.005612370 0.005747804 0.003593712 0.005248342 0.009158919 -0.004961960 -0.000129972 -0.000678084 -0.003595656 0.005248546 -0.009151168 0.004950415 -0.000116692 0.000685775 0.050823401 0.021292770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -849.597755135247 -849.597818635463 -0.000063500217 -849.597816818687 0.000001816776 -849.597819504916 -0.000002686229 -849.597854430519 -0.000034925602 -849.597854557359 -0.000000126840 -849.597854577370 -0.000000020011 -849.597854648230 -0.000000070861 -849.597854652260 -0.000000004030 -849.597854652303 -0.000000000043 -849.597854652336 -0.000000000033 -849.597854652309 0.000000000028 -849.597854652 12 8.459371339532e+02 -3.878283286997e+03 1.244506031654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 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 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 -24.304374 -24.304373 -24.300752 -24.300752 -14.056877 -14.056871 -14.025800 -14.025798 -10.016092 -10.015948 -10.015736 -10.015640 -9.985530 -9.985495 -1.138329 -1.135711 -1.127166 -1.123092 -0.922050 -0.920309 -0.829736 -0.772545 -0.734591 -0.710933 -0.673233 -0.599999 -0.595204 -0.537760 -0.528450 -0.516125 -0.487608 -0.483079 -0.478834 -0.472823 -0.471040 -0.462058 -0.453017 -0.441908 -0.426113 -0.418214 -0.397752 -0.388762 -0.368180 -0.354347 -0.352111 -0.340896 -0.332531 -0.310539 -0.239098 -0.235002 -0.218255 -0.218181 -0.179722 -0.059335 -0.045876 -0.045567 0.002626 0.037126 0.052058 0.053927 0.087024 0.087524 0.092593 0.102137 0.125268 0.136030 0.144330 0.155050 0.204479 0.218669 0.225621 0.234601 0.239344 0.242699 0.269204 0.306825 0.320137 0.320965 0.335805 0.360787 0.366311 0.367372 0.367921 0.376752 0.387583 0.392412 0.398088 0.435938 0.441094 0.451386 0.470317 0.485287 0.494062 0.494690 0.507101 0.531475 0.536961 0.539220 0.554434 0.574710 0.577296 0.627679 0.666198 0.681696 0.724180 0.764837 0.822882 0.844898 0.846424 0.871474 0.884189 0.887881 0.913586 0.918864 0.929403 0.931872 0.940923 0.943818 0.969159 1.003965 1.004859 1.020994 1.040702 1.043301 1.062155 1.074950 1.124761 1.151381 1.179721 1.253467 1.289735 1.365950 1.398252 1.519437 1.823557 1.912087 1.933185 1.999440 22.161460 22.479104 22.524236 22.597731 22.604962 22.725964 31.389419 31.401726 31.462185 31.493605 52.925112 52.960156 52.974294 53.002469 37.167799 37.167844 37.167782 37.167805 22.048383 22.049178 22.050635 22.050772 15.954852 15.957374 15.955749 15.956152 15.952991 15.956889 3.587931 3.588702 3.744405 3.755378 1.966687 1.976492 1.760631 1.939706 1.928031 2.197238 1.958198 1.843403 2.214651 1.851625 1.894033 2.289912 2.291558 1.961283 2.643366 1.386490 1.444574 2.174908 1.779829 1.780929 2.354086 2.408622 2.664336 2.970213 3.248747 2.989321 3.265435 2.931154 2.314321 1.762816 1.842980 2.172121 1.791887 1.823134 1.865230 2.199762 2.734111 1.898676 2.631379 2.574620 1.643352 1.930546 2.434111 1.985964 1.748686 2.886864 1.926385 1.610405 1.738963 2.516384 2.353795 2.647104 1.692714 1.415270 1.568709 1.455017 2.035071 1.382327 1.477671 1.311132 2.440284 2.639950 1.851340 2.561933 2.929822 1.689787 1.882096 1.672554 2.245617 2.075079 2.316537 1.960463 2.075007 1.856536 1.825184 2.213802 1.955428 2.486399 3.261615 1.763989 3.119266 2.082733 1.962516 2.030055 2.492041 2.258528 2.192593 2.775683 2.685073 2.935699 3.318907 3.166400 2.788709 2.909228 3.164999 3.196700 3.388311 3.014281 2.989832 2.900168 2.977235 3.125417 3.099129 2.850298 3.121138 3.203908 2.994420 3.114171 3.128996 3.271567 2.996134 3.491148 3.349140 3.819819 3.698354 3.858180 6.307147 6.411964 6.433147 6.503087 57.410715 57.405292 57.411861 57.393503 57.397078 57.384128 80.088095 80.077319 80.055332 80.063814 135.439958 135.435087 135.434226 135.428673 8.459371339532D+02 PT901.600S 2018-04-20T21:19:05.000+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 F F F F N N N N C C C C C C H H H H H H -0.149552 -0.149562 -0.149676 -0.149682 -0.356998 -0.357001 -0.523450 -0.523464 0.071199 0.071252 0.137629 0.137611 0.072805 0.072793 0.311109 0.311118 0.285181 0.301749 0.285184 0.301754 0.00000 -14.05687 -14.02580 -14.02580 -10.01609 -10.01595 -10.01574 -10.01564 -9.98553 -9.98549 -1.13833 -1.13571 -1.12717 -1.12309 -0.92205 -0.92031 -0.82974 -0.77254 -0.73459 -0.71093 -0.67323 -0.60000 -0.59520 -0.53776 -0.52845 -0.51612 -0.48761 -0.48308 -0.47883 -0.47282 -0.47104 -0.46206 -0.45302 -0.44191 -0.42611 -0.41821 -0.39775 -0.38876 -0.36818 -0.35435 -0.35211 -0.34090 -0.33253 -0.31054 -0.23910 -0.23500 -0.21825 -0.21818 -0.17972 -0.05934 -0.04588 -0.04557 0.00263 0.03713 0.05206 0.05393 0.08702 0.08752 0.09259 0.10214 0.12527 0.13603 0.14433 0.15505 0.20448 0.21867 0.22562 0.23460 0.23934 0.24270 0.26920 0.30683 0.32014 0.32096 0.33581 0.36079 0.36631 0.36737 0.36792 0.37675 0.38758 0.39241 0.39809 0.43594 0.44109 0.45139 0.47032 0.48529 0.49406 0.49469 0.50710 0.53148 0.53696 0.53922 0.55443 0.57471 0.57730 0.62768 0.66620 0.68170 0.72418 0.76484 0.82288 0.84490 0.84642 0.87147 0.88419 0.88788 0.91359 0.91886 0.92940 0.93187 0.94092 0.94382 0.96916 1.00397 1.00486 1.02099 1.04070 1.04330 1.06215 1.07495 1.12476 1.15138 1.17972 1.25347 1.28973 1.36595 1.39825 1.51944 1.82356 1.91209 1.93318 1.99944 22.16146 22.47910 22.52424 22.59773 22.60496 22.72596 31.38942 31.40173 31.46219 31.49361 52.92511 52.96016 52.97429 53.00247 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 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 -24.30437 -24.30437 -24.30075 -24.30075 -14.05688 -14.05687 -14.02580 -14.02580 -10.01609 -10.01595 -10.01574 -10.01564 -9.98553 -9.98549 -1.13833 -1.13571 -1.12717 -1.12309 -0.92205 -0.92031 -0.82974 -0.77254 -0.73459 -0.71093 -0.67323 -0.60000 -0.59520 -0.53776 -0.52845 -0.51612 -0.48761 -0.48308 -0.47883 -0.47282 -0.47104 -0.46206 -0.45302 -0.44191 -0.42611 -0.41821 -0.39775 -0.38876 -0.36818 -0.35435 -0.35211 -0.34090 -0.33253 -0.31054 -0.23910 -0.23500 -0.21825 -0.21818 -0.17972 -0.05934 -0.04588 -0.04557 0.00263 0.03713 0.05206 0.05393 0.08702 0.08752 0.09259 0.10214 0.12527 0.13603 0.14433 0.15505 0.20448 0.21867 0.22562 0.23460 0.23934 0.24270 0.26920 0.30683 0.32014 0.32096 0.33581 0.36079 0.36631 0.36737 0.36792 0.37675 0.38758 0.39241 0.39809 0.43594 0.44109 0.45139 0.47032 0.48529 0.49406 0.49469 0.50710 0.53148 0.53696 0.53922 0.55443 0.57471 0.57730 0.62768 0.66620 0.68170 0.72418 0.76484 0.82288 0.84490 0.84642 0.87147 0.88419 0.88788 0.91359 0.91886 0.92940 0.93187 0.94092 0.94382 0.96916 1.00397 1.00486 1.02099 1.04070 1.04330 1.06215 1.07495 1.12476 1.15138 1.17972 1.25347 1.28973 1.36595 1.39825 1.51944 1.82356 1.91209 1.93318 1.99944 22.16146 22.47910 22.52424 22.59773 22.60496 22.72596 31.38942 31.40173 31.46219 31.49361 52.92511 52.96016 52.97429 53.00247 -0.00020 -0.00003 0.47425 -0.33318 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.01695 -0.09556 -0.00600 -0.09967 0.00759 0.00618 0.01548 -0.00720 0.01076 -0.02372 -0.01356 0.01219 -0.02086 0.01595 -0.01153 -0.01633 -0.00987 -0.01251 0.01512 -0.00459 0.00650 -0.00671 -0.00159 0.00223 -0.00482 0.00093 -0.00027 0.00024 -0.00160 0.00023 -0.00181 0.00055 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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 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13099 0.86132 1.02642 0.91943 1.35389 1.15617 1.40469 0.45574 0.36991 0.50299 1.13099 0.86132 1.02642 0.91943 1.35384 1.15623 1.40468 0.45572 0.36993 0.50299 1.13099 0.86131 1.02673 0.92118 1.33747 1.16976 1.40634 0.45217 0.37344 0.50224 1.13099 0.86131 1.02673 0.92118 1.33751 1.16971 1.40633 0.45219 0.37342 0.50223 1.15908 0.83133 0.81299 0.73365 0.90595 0.96785 1.22239 0.13002 0.17632 0.46424 1.15908 0.83133 0.81299 0.73365 0.90594 0.96777 1.22248 0.13001 0.17623 0.46434 1.15933 0.83118 0.84297 0.75028 1.14703 0.95809 0.94639 0.49171 0.21774 0.17261 1.15933 0.83118 0.84297 0.75028 1.14697 0.95810 0.94644 0.49166 0.21777 0.17264 1.17426 0.81415 0.75497 0.31749 0.84888 0.91063 0.85913 -0.05513 -0.06784 0.23527 1.17426 0.81415 0.75497 0.31749 0.84888 0.91063 0.85913 -0.05514 -0.06777 0.23522 1.17434 0.81405 0.76314 0.31870 0.88185 0.73153 0.92145 0.06923 0.01182 0.21949 1.17434 0.81405 0.76314 0.31870 0.88181 0.73158 0.92143 0.06923 0.01183 0.21947 1.17432 0.81403 0.76179 0.32964 0.88264 0.73609 0.92189 0.07545 0.03232 0.21554 1.17432 0.81403 0.76179 0.32964 0.88267 0.73606 0.92188 0.07546 0.03231 0.21554 0.49171 0.18170 0.49171 0.18170 0.49880 0.21126 0.49883 0.19226 0.49880 0.21126 0.49883 0.19226 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F F F F N N N N C C C C C C H H H H H H -0.181547 -0.181547 -0.181616 -0.181617 -0.403828 -0.403824 -0.517331 -0.517332 0.208187 0.208182 0.094423 0.094424 0.056282 0.056284 0.326591 0.326590 0.289931 0.308908 0.289931 0.308908 0.00000 3.85007462e-05 -4.28422017e-01 9.14440857e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -1.0889 0.0002 1.0889 -79.2601 -84.8761 -75.3321 -0.0004 -2.9837 0.0016 0.5626 -5.0533 4.4907 -0.0004 -2.9837 0.0016 -0.0011 -23.6541 -0.0206 -0.0001 -17.1110 -0.0065 -0.0045 -8.4192 -0.0075 5.9513 -2537.2730 -1135.6668 -92.1200 -0.0718 106.0565 -0.0014 0.1276 46.8039 0.0994 -445.9357 -356.4231 -183.9585 0.0211 21.9969 -0.0115 0 -849.5978547 2.838E-9 8.525E-5 0.4183023,-3.7569965,3.3386942,-0.0002683,-2.218278,0.0011937 C01 [X(C6H6F4N4)] 0.0000385 -0.428422 0.0000914 @ -0.000022306 -0.000100870 -0.000008641 0.000022280 -0.000100932 0.000008691 -0.000067473 0.000067136 0.000007852 0.000067535 0.000067241 -0.000007871 0.000111338 0.000022684 -0.000052619 -0.000111451 0.000022832 0.000052624 -0.000090011 0.000016191 -0.000027735 0.000090106 0.000016197 0.000027617 -0.000193216 -0.000049515 0.000017633 0.000193263 -0.000049519 -0.000017601 0.000114444 0.000151690 0.000029315 -0.000114513 0.000151684 -0.000029416 0.000289013 -0.000080385 -0.000032781 -0.000289052 -0.000080528 0.000032845 -0.000015396 -0.000006752 0.000047495 0.000015394 -0.000006755 -0.000047464 0.000015737 -0.000010583 0.000025805 0.000029723 -0.000009520 0.000024740 -0.000015739 -0.000010664 -0.000025775 -0.000029677 -0.000009634 -0.000024712 204.0846127999999 AuxInfo=1/0/N:11,12,13,14,9,10,1,2,3,4,7,8,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:20FFFFNNNNC3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s6;s5;s6;s1s9;s2s10s11;s3s9;s4s10s13;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000298178 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H6F4N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.0846127999999 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,1,2,3,4,7,8,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:20FFFFNNNNC3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s6;s5;s6;s1s9;s2s10s11;s3s9;s4s10s13;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2282.inp" -scrdir="/scratch/" chk=000298178-Freq.chk nprocshared=4 mem=3GB #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 000298178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 19 19 19 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 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 1 1 1 2 2 2 2 0 0 0 0 0 0 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 (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| 0.000276 0.000084 0.015232 0.005174 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.147655e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 938.2422504514 152 360 152 53 53 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.0846127999999 AuxInfo=1/0/N:11,12,13,14,9,10,1,2,3,4,7,8,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:20FFFFNNNNC3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s6;s5;s6;s1s9;s2s10s11;s3s9;s4s10s13;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.716553 0.000000 4.859394 5.583799 0.000000 5.583799 4.859391 2.791628 0.000000 2.923656 4.911399 2.779531 4.871986 0.000000 4.911400 2.923658 4.871982 2.779524 5.737680 0.000000 2.868655 5.317820 4.103609 6.137505 1.416178 6.681752 0.000000 5.317822 2.868654 6.137506 4.103605 6.681755 1.416177 7.514923 0.000000 2.444155 3.732311 2.418897 3.746796 1.403902 4.335767 2.491413 5.296260 0.000000 3.732310 2.444154 3.746794 2.418894 4.335766 1.403902 5.296257 2.491414 2.933185 0.000000 1.405975 2.408384 3.679967 4.179660 2.503723 3.787755 3.076420 4.461962 1.418978 2.478342 0.000000 2.408383 1.405973 4.179662 3.679967 3.787755 2.503725 4.461960 3.076422 2.478344 1.418978 1.408065 0.000000 3.697051 4.177669 1.406457 2.424099 2.449841 3.743088 3.729281 4.931852 1.422068 2.473411 2.393048 2.773332 0.000000 4.177668 3.697051 2.424097 1.406457 3.743089 2.449839 4.931849 3.729282 2.473411 1.422068 2.773330 2.393048 1.396369 0.000000 3.936326 5.774916 2.371651 4.894745 1.020174 6.225569 2.058220 7.277744 2.073722 4.855423 3.384514 4.551058 2.598094 3.990200 0.000000 5.774913 3.936329 4.894730 2.371631 6.225562 1.020174 7.277736 2.058219 4.855415 2.073718 4.551053 3.384513 3.990190 2.598083 6.574470 0.000000 2.926097 5.203442 4.410063 6.251088 2.056355 6.638434 1.029266 7.487756 2.770203 5.307328 3.164588 4.442943 3.950381 5.041126 2.690187 7.248802 0.000000 2.548480 5.213874 4.813553 6.664816 2.037761 6.918340 1.024714 7.586278 2.922491 5.556975 3.153646 4.546801 4.282672 5.382507 2.785552 7.605875 1.709432 0.000000 5.203434 2.926077 6.251099 4.410074 6.638438 2.056357 7.487755 1.029267 5.307332 2.770205 4.442940 3.164582 5.041136 3.950391 7.248810 2.690186 7.584505 7.450351 0.000000 5.213894 2.548500 6.664820 4.813546 6.918353 2.037761 7.586288 1.024713 5.556989 2.922498 4.546817 3.153661 5.382515 4.282676 7.605893 2.785553 7.450362 7.618932 1.709433 0.000000 C6H6F4N4 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 0 204.0846127999999 AuxInfo=1/0/N:11,12,13,14,9,10,1,2,3,4,7,8,5,6/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:20FFFFNNNNC3C3C3C3C3C3HHHHHH/rB:;;;;;s5;s6;s5;s6;s1s9;s2s10s11;s3s9;s4s10s13;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.9078311 0.5461971 0.3449600 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= 4656 NPrTT= 24622 LenC2= 4229 LenP2D= 14649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.95D-05 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 145 146 146 146 146 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -849.502819342661 -849.512979995792 -0.010160653131 -849.586964127814 -0.073984132022 -849.592068424776 -0.005104296962 -849.597571702633 -0.005503277857 -849.597821777709 -0.000250075076 -849.597825028071 -0.000003250361 -849.597826852510 -0.000001824440 -849.597836332959 -0.000009480448 -849.597836408231 -0.000000075273 -849.597836472085 -0.000000063853 -849.597836569678 -0.000000097593 -849.597836571862 -0.000000002185 -849.597836571892 -0.000000000030 -849.597836571911 -0.000000000019 -849.597836572 15 8.459372219634e+02 -3.878283542373e+03 1.244506233387e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 402653184 MDV= 334952205 LenX= 334952205 LenY= 334928660 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407900. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.33D-15 1.59D-09 XBig12= 4.15D+02 1.71D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.33D-15 1.59D-09 XBig12= 1.02D+02 2.12D+00. 60 vectors produced by pass 2 Test12= 8.33D-15 1.59D-09 XBig12= 5.83D-01 1.07D-01. 60 vectors produced by pass 3 Test12= 8.33D-15 1.59D-09 XBig12= 7.85D-04 4.51D-03. 52 vectors produced by pass 4 Test12= 8.33D-15 1.59D-09 XBig12= 3.05D-07 5.24D-05. 12 vectors produced by pass 5 Test12= 8.33D-15 1.59D-09 XBig12= 2.99D-11 7.55D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.59D-09 XBig12= 6.46D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 306 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.531 0.000 103.295 1.089 0.000 49.963 303.598 0.000 221.085 12.257 0.000 75.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT664.500S 2018-04-20T21:21:59.000+02:00 -24.30437 -24.30437 -24.30075 -24.30075 -14.05688 -14.05687 -14.02581 -14.02580 -10.01608 -10.01594 -10.01573 -10.01563 -9.98552 -9.98548 -1.13833 -1.13571 -1.12716 -1.12309 -0.92205 -0.92031 -0.82973 -0.77254 -0.73459 -0.71093 -0.67323 -0.60000 -0.59520 -0.53776 -0.52845 -0.51612 -0.48761 -0.48308 -0.47883 -0.47282 -0.47104 -0.46206 -0.45302 -0.44190 -0.42611 -0.41821 -0.39775 -0.38876 -0.36818 -0.35434 -0.35211 -0.34089 -0.33253 -0.31054 -0.23910 -0.23500 -0.21826 -0.21818 -0.17972 -0.05933 -0.04587 -0.04556 0.00263 0.03713 0.05205 0.05392 0.08703 0.08753 0.09259 0.10214 0.12527 0.13603 0.14433 0.15505 0.20448 0.21866 0.22562 0.23461 0.23932 0.24274 0.26924 0.30682 0.32020 0.32094 0.33581 0.36079 0.36631 0.36739 0.36794 0.37678 0.38763 0.39238 0.39808 0.43594 0.44108 0.45137 0.47032 0.48529 0.49407 0.49469 0.50710 0.53150 0.53696 0.53922 0.55444 0.57471 0.57732 0.62768 0.66624 0.68169 0.72418 0.76484 0.82289 0.84489 0.84642 0.87147 0.88420 0.88788 0.91359 0.91886 0.92942 0.93187 0.94093 0.94383 0.96918 1.00395 1.00485 1.02100 1.04072 1.04332 1.06218 1.07492 1.12475 1.15137 1.17977 1.25345 1.28974 1.36598 1.39824 1.51942 1.82356 1.91210 1.93319 1.99945 22.16147 22.47911 22.52424 22.59774 22.60497 22.72597 31.38941 31.40172 31.46218 31.49360 52.92511 52.96016 52.97430 53.00247 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 F F F F N N N N C C C C C C H H H H H H -0.181565 -0.181565 -0.181621 -0.181621 -0.403820 -0.403817 -0.517348 -0.517348 0.208155 0.208149 0.094574 0.094575 0.056187 0.056187 0.326594 0.326593 0.289935 0.308911 0.289935 0.308911 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 F N N N N C C C C C C -0.181565 -0.181565 -0.181621 -0.181621 -0.077226 -0.077224 0.081498 0.081498 0.208155 0.208149 0.094574 0.094575 0.056187 0.056187 0.00000 6.76849699e-06 -4.28372591e-01 -7.44240724e-07 1.55531053e+02 -3.22006118e-05 1.03294581e+02 1.08896011e+00 -3.36003650e-05 4.99633194e+01 -6.6874 -5.5220 -2.1410 0.0007 0.0007 0.0009 49.1855 69.7730 114.0827 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 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