Gaussian 09 GINC-KIMIK2020 CBGUSER 000009524 EM64L-G09RevD.01 16-Apr-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 93.0586032 1 1 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:7.4/rA:20FN4CCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25456.inp" -scrdir="/scratch/" chk=000009524.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000009524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1.36 1.5219 1.522 1.5219 1.5219 1.5117 1.0959 1.096 1.094 1.0952 1.0927 1.0941 1.0941 1.094 1.094 1.0925 1.0949 1.0909 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 7 7 8 2 2 2 10 10 11 2 2 2 13 13 14 2 2 2 16 16 17 1 1 1 3 3 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 5 6 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 19 20 19 20 20 109.4738 109.4633 109.4789 109.4727 109.4663 109.4723 109.0767 108.5158 108.4094 111.3045 111.1656 108.288 108.8118 107.9044 110.3306 109.8148 111.5266 108.3834 108.3736 108.7066 108.384 110.3817 110.5382 110.389 108.75 110.2721 107.9219 111.3849 109.8782 108.5704 109.1687 105.4078 105.7109 113.6727 113.2562 109.0306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 8 8 8 9 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 19 20 1 19 20 1 19 20 59.3747 -179.2098 -61.8072 179.3732 -59.2113 58.1914 -60.6256 60.7899 178.1926 49.4406 168.5444 -73.2167 -70.5521 48.5517 166.7905 169.4487 -71.4475 46.7913 59.8293 179.8237 -60.1671 179.8285 -60.1771 59.8321 -60.176 59.8184 179.8276 -50.6908 71.7124 -169.8457 -170.6957 -48.2925 70.1494 69.3049 -168.2919 -49.85 -178.2992 -60.9428 64.2216 61.9961 179.3525 -55.483 -58.8122 58.5443 -176.2913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 120 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= 2346 NPrTT= 11511 LenC2= 2313 LenP2D= 8596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 5.62D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00230 0.00261 0.00339 0.00536 0.03614 0.04474 0.04710 0.04838 0.05155 0.05390 0.05701 0.05767 0.05794 0.05801 0.05821 0.05824 0.06416 0.08874 0.12490 0.14511 0.14664 0.15734 0.15910 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16141 0.16314 0.16621 0.21182 0.25546 0.29047 0.30161 0.30230 0.30824 0.32660 0.34099 0.34150 0.34220 0.34233 0.34262 0.34343 0.34354 0.34364 0.34366 0.34482 0.34564 0.34730 0.36186 0.38047 RFO step: Lambda=-2.81838343D-07. 1 2 3 0.00232739 0.00000357 0.00000000 0.00000339 0.00000115 0.00000115 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D45 2.74215 2.91744 2.89234 2.89732 2.89196 2.91065 2.08481 2.08492 2.07996 2.07961 2.07777 2.07952 2.07968 2.07949 2.07993 2.07782 2.07964 2.08502 2.08496 1.93444 1.87932 1.93346 1.90011 1.91489 1.90071 2.01922 1.86957 1.87065 1.90429 1.90372 1.89274 1.90250 1.89850 1.91726 1.91686 1.91973 1.90884 1.90368 1.90234 1.90390 1.91786 1.91790 1.91795 1.90294 1.91609 1.89882 1.92014 1.91671 1.90899 1.80538 1.87151 1.87126 1.98451 1.98379 1.93546 1.07029 -3.08552 -1.05716 -3.13636 -1.00899 1.01937 -1.05965 1.06772 3.09608 0.93534 3.02514 -1.16924 -1.12861 0.96119 3.04999 3.07610 -1.11728 0.97152 1.04456 3.13855 -1.05041 -3.14027 -1.04628 1.04794 -1.05296 1.04102 3.13525 -0.93830 1.16635 -3.02836 -3.07964 -0.97500 1.11348 1.12545 -3.05309 -0.96461 -3.13560 -1.11196 1.12458 1.03886 3.06250 -0.98415 -1.02590 0.99775 -3.04890 -0.00006 0.00009 0.00003 -0.00003 0.00007 0.00002 0.00007 0.00004 0.00001 0.00006 0.00004 0.00002 0.00002 0.00003 0.00002 0.00000 0.00005 0.00011 0.00009 -0.00003 0.00000 0.00006 0.00002 0.00000 -0.00004 -0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00006 -0.00006 -0.00002 0.00004 0.00000 -0.00003 -0.00001 -0.00003 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00005 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00004 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00005 -0.00001 0.00001 -0.00004 -0.00024 0.00008 0.00004 0.00011 0.00004 0.00010 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00007 0.00004 -0.00018 0.00003 0.00000 0.00009 -0.00004 0.00011 -0.00001 0.00005 -0.00017 0.00013 -0.00009 0.00010 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00004 0.00008 0.00004 0.00006 -0.00006 -0.00007 -0.00006 -0.00001 0.00005 -0.00007 0.00003 0.00000 0.00000 0.00014 0.00022 0.00019 -0.00022 -0.00015 -0.00012 -0.00168 -0.00149 -0.00143 -0.00165 -0.00146 -0.00140 -0.00150 -0.00130 -0.00125 0.00019 0.00017 0.00021 0.00020 0.00018 0.00022 0.00003 0.00001 0.00005 0.00026 0.00027 0.00025 0.00012 0.00012 0.00011 0.00019 0.00019 0.00018 0.00025 0.00030 0.00029 0.00051 0.00057 0.00056 0.00036 0.00041 0.00040 0.00077 0.00101 0.00053 0.00061 0.00086 0.00038 0.00047 0.00071 0.00023 0.00025 -0.00005 0.00003 -0.00023 0.00014 -0.00024 0.00017 0.00012 0.00000 0.00015 0.00005 0.00005 0.00003 0.00006 0.00000 0.00000 0.00014 0.00015 0.00017 0.00018 -0.00016 0.00057 -0.00026 0.00008 -0.00043 0.00003 0.00017 -0.00013 0.00011 0.00041 -0.00066 0.00004 0.00034 -0.00029 -0.00012 0.00027 -0.00023 -0.00028 -0.00013 -0.00027 0.00024 0.00020 0.00023 0.00008 -0.00012 0.00024 0.00026 -0.00013 -0.00033 0.00020 -0.00015 -0.00006 0.00007 0.00010 -0.00016 -0.00077 -0.00049 -0.00123 -0.00109 -0.00081 -0.00155 -0.00139 -0.00111 -0.00185 0.00056 0.00064 0.00038 0.00082 0.00090 0.00064 0.00146 0.00153 0.00128 0.00108 0.00112 0.00117 0.00105 0.00109 0.00113 0.00074 0.00078 0.00082 0.00400 0.00430 0.00397 0.00334 0.00364 0.00331 0.00388 0.00417 0.00384 -0.00260 -0.00262 -0.00269 -0.00291 -0.00294 -0.00301 -0.00242 -0.00245 -0.00252 0.00001 0.00003 0.00008 -0.00012 0.00018 -0.00014 0.00019 0.00012 0.00000 0.00015 0.00007 0.00006 0.00003 0.00007 0.00001 -0.00001 0.00014 0.00022 0.00021 -0.00001 -0.00013 0.00057 -0.00017 0.00004 -0.00032 0.00003 0.00021 -0.00030 0.00023 0.00032 -0.00055 0.00002 0.00032 -0.00029 -0.00012 0.00026 -0.00020 -0.00020 -0.00009 -0.00020 0.00018 0.00013 0.00017 0.00007 -0.00008 0.00017 0.00028 -0.00013 -0.00032 0.00034 0.00007 0.00012 -0.00014 -0.00004 -0.00027 -0.00246 -0.00198 -0.00266 -0.00275 -0.00227 -0.00295 -0.00289 -0.00241 -0.00309 0.00075 0.00081 0.00059 0.00102 0.00108 0.00086 0.00149 0.00155 0.00133 0.00135 0.00139 0.00142 0.00117 0.00121 0.00124 0.00092 0.00097 0.00100 0.00425 0.00460 0.00426 0.00385 0.00420 0.00387 0.00423 0.00458 0.00425 -0.00183 -0.00160 -0.00216 -0.00230 -0.00208 -0.00263 -0.00196 -0.00173 -0.00229 2.74216 2.91747 2.89242 2.89720 2.89215 2.91051 2.08500 2.08505 2.07996 2.07977 2.07784 2.07958 2.07970 2.07956 2.07995 2.07782 2.07978 2.08524 2.08517 1.93443 1.87919 1.93403 1.89993 1.91493 1.90039 2.01925 1.86978 1.87035 1.90453 1.90404 1.89219 1.90252 1.89882 1.91697 1.91675 1.91999 1.90865 1.90348 1.90224 1.90369 1.91804 1.91804 1.91812 1.90301 1.91602 1.89899 1.92042 1.91658 1.90866 1.80572 1.87158 1.87138 1.98437 1.98375 1.93519 1.06784 -3.08750 -1.05982 -3.13911 -1.01126 1.01642 -1.06254 1.06531 3.09299 0.93609 3.02595 -1.16865 -1.12759 0.96226 3.05085 3.07759 -1.11574 0.97285 1.04591 3.13994 -1.04899 -3.13911 -1.04507 1.04918 -1.05204 1.04199 3.13625 -0.93405 1.17094 -3.02410 -3.07579 -0.97079 1.11735 1.12968 -3.04851 -0.96037 -3.13743 -1.11356 1.12242 1.03656 3.06042 -0.98678 -1.02785 0.99601 -3.05119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000033 0.008257 0.002328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.350263e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1.4511 1.5438 1.5306 1.5332 1.5304 1.5403 1.1032 1.1033 1.1007 1.1005 1.0995 1.1004 1.1005 1.1004 1.1007 1.0995 1.1005 1.1033 1.1033 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-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 3 3 3 4 4 5 2 2 2 7 7 8 2 2 2 10 10 11 2 2 2 13 13 14 2 2 2 16 16 17 1 1 1 3 3 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 5 6 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 19 20 19 20 20 110.8353 107.6772 110.7791 108.868 109.7152 108.9028 115.6929 107.1182 107.1803 109.1078 109.0752 108.4461 109.0052 108.776 109.8509 109.8281 109.9924 109.3687 109.0729 108.9958 109.0853 109.8853 109.8876 109.8905 109.0304 109.7841 108.7944 110.0159 109.8192 109.377 103.4406 107.2295 107.2153 113.7042 113.663 110.8935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 8 8 8 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 19 20 1 19 20 1 19 61.3233 -176.7874 -60.5709 -179.7001 -57.8108 58.4057 -60.7136 61.1757 177.3923 53.5912 173.3278 -66.9926 -64.6647 55.0719 174.7515 176.2477 -64.0157 55.6639 59.8489 179.8255 -60.1841 -179.9242 -59.9476 60.0427 -60.3303 59.6463 179.6367 -53.7608 66.8267 -173.5122 -176.4505 -55.8631 63.798 64.4833 -174.9293 -55.2682 -179.6567 -63.7104 64.4337 59.5221 175.4684 -56.3875 -58.7795 57.1668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 93.0586032 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:7.4/rA:20FN4CCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.666415 0.000000 2.341954 1.521891 0.000000 4.122871 1.521967 2.485340 0.000000 4.825683 1.521868 2.485097 2.485303 0.000000 4.155240 1.521936 2.485393 2.485260 2.485272 0.000000 1.359993 2.470842 1.511654 2.894581 3.816457 2.908024 0.000000 2.648280 2.139238 1.095865 3.431048 2.694879 2.708387 2.165586 0.000000 2.622207 2.137954 1.095987 2.715315 2.684856 3.430139 2.163949 1.776478 0.000000 4.103078 2.141711 2.621671 1.093965 2.795678 3.424395 3.112442 3.639149 2.392004 0.000000 5.197834 2.130871 3.416687 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0.10856 0.02440 0.04912 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13094 0.86136 1.02303 0.91732 1.14987 1.35962 1.43013 0.34284 0.46382 0.48382 1.15943 0.83088 0.83154 0.75207 1.00060 1.00044 1.00003 0.19059 0.17603 0.15911 1.17433 0.81407 0.74298 0.62156 0.73875 0.90556 0.99792 0.00372 0.08604 0.29860 1.17427 0.81422 0.73936 0.70995 0.99200 0.90965 0.78234 0.21486 0.15051 0.07676 1.17430 0.81420 0.74185 0.70280 0.83594 0.84683 0.99466 0.10895 0.11624 0.19791 1.17427 0.81422 0.73944 0.70950 0.99082 0.88891 0.80424 0.21057 0.13782 0.09075 1.17429 0.81418 0.75812 0.58361 0.71115 0.89018 1.01799 0.02501 0.09029 0.15133 0.51086 0.19481 0.51064 0.19477 0.50894 0.20824 0.50883 0.21892 0.51061 0.21989 0.50878 0.21724 0.50867 0.22146 0.50879 0.21690 0.50899 0.20954 0.51072 0.21944 0.50881 0.21939 0.52244 0.24364 0.52195 0.24546 -5.6081 0.7618 -0.0040 5.6596 -38.5589 -35.3063 -35.3322 2.2977 -0.0078 -0.0045 -2.1598 1.0929 1.0670 2.2977 -0.0078 -0.0045 -26.2597 -3.0122 0.0338 1.0564 2.3913 0.0264 1.3281 -0.0371 0.0874 0.0008 -673.0811 -199.5089 -185.2610 4.9302 0.3751 -0.9720 0.6834 0.0673 -0.4850 -132.2344 -137.1434 -59.6296 -0.1420 -0.2767 -2.9912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 93.0586032 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:7.4/rA:20FN4CCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.786912 0.000000 2.348834 1.543842 0.000000 4.373926 1.530560 2.531201 0.000000 4.819392 1.533197 2.484281 2.492202 0.000000 4.374142 1.530361 2.530181 2.502989 2.492582 0.000000 1.451083 2.611071 1.540251 3.108501 3.909311 3.101325 0.000000 2.568619 2.145516 1.103234 3.462955 2.655714 2.742179 2.168407 0.000000 2.561767 2.146380 1.103292 2.739268 2.661806 3.463005 2.168028 1.790153 0.000000 4.378577 2.156686 2.706810 1.100666 2.753733 3.454820 3.358982 3.699819 2.453142 0.000000 5.443309 2.153594 3.475302 1.100485 2.669590 2.758758 4.139768 4.275570 3.701747 1.801181 0.000000 4.170182 2.166666 2.828851 1.099508 3.452731 2.705837 2.820702 3.818145 3.190106 1.802193 1.795149 0.000000 4.879293 2.159699 2.699185 3.448654 1.100435 2.718898 4.154043 2.397176 3.001199 3.748752 3.685293 4.293374 0.000000 5.794620 2.158766 3.446500 2.713996 1.100517 2.712023 4.746480 3.666056 3.672430 3.116031 2.422774 3.697187 1.801650 0.000000 4.881830 2.159847 2.702238 2.716119 1.100420 3.448944 4.159530 2.997159 2.406978 2.516488 2.993328 3.745019 1.801596 1.801695 0.000000 4.382191 2.156828 2.707240 3.455155 2.753015 1.100654 3.350735 2.458182 3.703186 4.285073 3.767532 3.704007 2.518129 3.110827 3.749722 0.000000 4.166950 2.165662 2.825281 2.706331 3.452611 1.099538 2.809810 3.192975 3.812998 3.702839 3.078509 2.442659 3.746250 3.696504 4.292769 1.802466 0.000000 5.443172 2.153669 3.474881 2.757133 2.671988 1.100500 4.133437 3.704274 4.276869 3.767057 2.555020 3.074153 3.000300 2.422594 3.686001 1.801086 1.795278 0.000000 2.066754 2.958081 2.226239 2.877000 4.332120 3.570904 1.103347 3.115420 2.541982 3.005599 3.923232 2.333675 4.809153 5.058218 4.462884 4.088463 3.130031 4.466279 0.000000 2.066546 2.962847 2.225710 3.589629 4.331350 2.874405 1.103314 2.537110 3.114397 4.105786 4.484793 3.157908 4.453064 5.058498 4.813253 2.994110 2.333490 3.922096 1.817405 0.000000 4.1408116 1.3698464 1.3481365 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= 96 96 96 96 96 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 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= 2346 NPrTT= 11511 LenC2= 2308 LenP2D= 8540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 6.46D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -352.096851506402 -352.121277735349 -0.024426228947 -352.207997105233 -0.086719369884 -352.211658076183 -0.003660970950 -352.213339947019 -0.001681870837 -352.213359605391 -0.000019658371 -352.213363847757 -0.000004242367 -352.213329723126 0.000034124631 -352.213329870846 -0.000000147720 -352.213329869503 0.000000001343 -352.213329878992 -0.000000009489 -352.213329879339 -0.000000000347 -352.213329879364 -0.000000000025 -352.213329879366 -0.000000000002 -352.213329879 14 3.509242625331e+02 -1.519056549069e+03 4.623648429302e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11832006. IVT= 47390 IEndB= 47390 NGot= 939524096 MDV= 928635211 LenX= 928635211 LenY= 928625554 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.20638601e+00 2.99704897e-01 -1.55742273e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 9 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.056035193 -0.036291040 0.000668990 -0.000774663 0.001952355 0.000145709 -0.004921114 -0.001772467 -0.000555931 -0.009182936 0.000776123 -0.000345190 0.002692554 0.001375758 0.000033956 -0.008377243 0.000483272 0.000030759 -0.018922526 0.027254246 0.000451015 0.000642310 -0.001944179 0.004412609 0.000775407 -0.002331088 -0.004272564 0.001530609 -0.000752781 -0.003997825 -0.003789417 0.001128148 -0.001855845 0.002430884 0.001790787 -0.001332343 -0.000911603 -0.003455483 0.002934615 -0.004220462 0.000413917 -0.000017671 -0.000882978 -0.003638700 -0.002778831 0.001237835 -0.000519117 0.004159736 0.002520962 0.001988820 0.001085282 -0.003871533 0.001459019 0.001673703 -0.006338657 0.005870908 -0.007738394 -0.005672621 0.006211503 0.007298221 0.056035193 0.010183470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -352.224212779783 -352.224252359761 -0.000039579978 -352.224252061501 0.000000298260 -352.224252553421 -0.000000491921 -352.224252556817 -0.000000003395 -352.224252557470 -0.000000000653 -352.224252557508 -0.000000000039 -352.224252557516 -0.000000000008 -352.224252558 8 3.504558343831e+02 -1.504256976674e+03 4.553874047797e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11830713. IVT= 47390 IEndB= 47390 NGot= 939524096 MDV= 928635211 LenX= 928635211 LenY= 928625554 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= 4656 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 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 -24.397882 -14.315330 -10.140447 -10.132809 -10.124748 -10.124706 -10.123336 -1.220014 -1.112738 -0.885134 -0.860569 -0.859636 -0.784345 -0.730489 -0.658929 -0.654771 -0.642330 -0.609598 -0.577264 -0.570718 -0.561746 -0.543934 -0.538888 -0.538124 -0.537715 -0.533897 -0.519997 -0.442437 -0.436095 -0.178844 -0.123873 -0.109389 -0.107957 -0.099432 -0.079010 -0.074113 -0.055175 -0.054402 -0.040227 -0.026192 -0.022558 -0.021885 0.004489 0.006070 0.020067 0.039866 0.043371 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95 96 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13103 0.86132 1.02628 0.93324 1.18615 1.28746 1.42603 0.40120 0.44542 0.49392 1.15948 0.83087 0.83135 0.76691 0.99301 0.99510 0.99458 0.20189 0.17911 0.16983 1.17439 0.81408 0.74224 0.63141 0.72848 0.89353 0.99490 -0.00133 0.10170 0.27005 1.17430 0.81424 0.73856 0.71258 0.98380 0.90823 0.77927 0.20610 0.15240 0.07782 1.17431 0.81420 0.73998 0.70749 0.85097 0.82456 0.99065 0.12236 0.10404 0.20233 1.17430 0.81424 0.73856 0.71275 0.98278 0.88757 0.80104 0.20564 0.13936 0.09129 1.17445 0.81420 0.75706 0.62190 0.70385 0.83980 1.00749 0.03665 0.08101 0.16893 0.50748 0.20439 0.50735 0.20423 0.50606 0.21704 0.50583 0.22229 0.50780 0.22442 0.50615 0.21995 0.50588 0.22504 0.50613 0.21980 0.50607 0.21700 0.50785 0.22422 0.50582 0.22235 0.51289 0.25333 0.51291 0.25299 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F N C C C C C H H H H H H H H H H H H H -0.192060 -0.122137 -0.349446 -0.547305 -0.530912 -0.547529 -0.205339 0.288129 0.288417 0.276896 0.271881 0.267778 0.273902 0.269075 0.274073 0.276932 0.267931 0.271822 0.233782 0.234108 1.00000 -2.24908016e+00 4.92592256e-01 -2.58791766e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7166 1.2520 -0.0658 5.8525 -38.0174 -35.6008 -35.1797 3.2459 -0.1270 0.0467 -1.7515 0.6652 1.0863 3.2459 -0.1270 0.0467 -28.1176 -1.0970 -0.5248 -0.5101 6.8735 -0.5808 0.6305 1.0943 -0.0315 0.1094 -716.5639 -209.7344 -187.3917 25.6044 -3.4459 13.6710 0.9662 -2.3076 -0.1206 -140.7747 -143.6171 -61.0878 0.1059 -1.1232 1.7989 0 -352.2242526 7.285E-9 5.105E-5 -1.3021653,0.4945437,0.8076216,2.4132233,-0.0943986,0.0347487 C01 [X(C5H13F1N1)] -2.2213254 0.5077207 -0.0333573 @ -0.000038323 0.000065555 0.000012811 0.000076332 -0.000004115 0.000013434 0.000050219 0.000096817 -0.000017045 0.000018853 -0.000045948 -0.000039228 -0.000037846 0.000026634 -0.000004115 -0.000022981 -0.000019513 0.000054381 0.000107798 -0.000220099 0.000020649 0.000034203 -0.000088231 0.000027448 -0.000041412 -0.000051753 -0.000016293 -0.000020983 -0.000020865 -0.000000452 -0.000049064 0.000029640 -0.000031428 0.000023479 0.000032206 0.000040350 0.000024505 -0.000002673 0.000025452 -0.000009178 0.000012757 -0.000011268 0.000037155 -0.000014668 -0.000032351 -0.000011993 -0.000016681 0.000009918 -0.000046309 0.000027531 -0.000039633 -0.000052334 0.000015963 0.000021445 -0.000018850 0.000079907 -0.000083757 -0.000023273 0.000097534 0.000049681 93.0586032 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:7.4/rA:20FN4CCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000009524 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H13FN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 93.0586032 1 1 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:7.4/rA:20FN4CCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1748.inp" -scrdir="/scratch/" chk=000009524-Freq.chk nprocshared=12 mem=21GB #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 000009524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000305 0.000069 0.025044 0.008089 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.858056e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 346.1894952372 96 220 96 29 29 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 93.0586032 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:7.4/rA:20FN4CCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.786912 0.000000 2.348834 1.543842 0.000000 4.373926 1.530561 2.531201 0.000000 4.819392 1.533197 2.484281 2.492202 0.000000 4.374141 1.530361 2.530181 2.502989 2.492581 0.000000 1.451083 2.611071 1.540250 3.108501 3.909310 3.101325 0.000000 2.568618 2.145516 1.103234 3.462955 2.655714 2.742179 2.168407 0.000000 2.561766 2.146380 1.103292 2.739268 2.661806 3.463005 2.168028 1.790153 0.000000 4.378577 2.156686 2.706810 1.100665 2.753733 3.454820 3.358981 3.699818 2.453141 0.000000 5.443308 2.153594 3.475302 1.100485 2.669590 2.758758 4.139767 4.275570 3.701746 1.801181 0.000000 4.170182 2.166666 2.828850 1.099508 3.452730 2.705837 2.820701 3.818145 3.190106 1.802193 1.795149 0.000000 4.879292 2.159699 2.699186 3.448655 1.100435 2.718898 4.154043 2.397176 3.001199 3.748751 3.685293 4.293374 0.000000 5.794620 2.158766 3.446500 2.713997 1.100517 2.712023 4.746480 3.666057 3.672430 3.116032 2.422774 3.697187 1.801650 0.000000 4.881829 2.159847 2.702237 2.716118 1.100420 3.448943 4.159530 2.997159 2.406978 2.516487 2.993327 3.745018 1.801595 1.801695 0.000000 4.382191 2.156828 2.707240 3.455155 2.753014 1.100654 3.350735 2.458182 3.703186 4.285073 3.767532 3.704007 2.518129 3.110827 3.749721 0.000000 4.166949 2.165662 2.825281 2.706332 3.452611 1.099538 2.809810 3.192974 3.812998 3.702839 3.078509 2.442659 3.746251 3.696505 4.292769 1.802467 0.000000 5.443172 2.153669 3.474882 2.757133 2.671988 1.100500 4.133437 3.704274 4.276869 3.767058 2.555020 3.074153 3.000301 2.422594 3.686001 1.801087 1.795279 0.000000 2.066755 2.958081 2.226238 2.876999 4.332120 3.570904 1.103347 3.115420 2.541982 3.005598 3.923231 2.333675 4.809153 5.058218 4.462883 4.088464 3.130031 4.466280 0.000000 2.066546 2.962846 2.225709 3.589628 4.331349 2.874405 1.103313 2.537109 3.114396 4.105785 4.484793 3.157907 4.453064 5.058498 4.813252 2.994110 2.333490 3.922096 1.817405 0.000000 C5H13FN(1+) 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 93.0586032 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:7.4/rA:20FN4CCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 4.1408116 1.3698465 1.3481367 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= 2346 NPrTT= 11511 LenC2= 2308 LenP2D= 8540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 6.46D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -352.108502554735 -352.126737954993 -0.018235400257 -352.217647881110 -0.090909926117 -352.222010784500 -0.004362903390 -352.224021558981 -0.002010774481 -352.224138057270 -0.000116498289 -352.224143245407 -0.000005188137 -352.224276159282 -0.000132913875 -352.224276400283 -0.000000241001 -352.224276397571 0.000000002712 -352.224276409899 -0.000000012328 -352.224276410496 -0.000000000597 -352.224276410536 -0.000000000041 -352.224276410539 -0.000000000002 -352.224276411 14 3.504557251487e+02 -1.504256893784e+03 4.553873969879e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11831453. IVT= 48130 IEndB= 48130 NGot= 2818572288 MDV= 2807682663 LenX= 2807682663 LenY= 2807673006 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= 4656 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= 2818571988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11830879. 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= 4656 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= 3.08D-15 1.59D-09 XBig12= 4.87D+01 2.08D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.08D-15 1.59D-09 XBig12= 4.68D+00 5.06D-01. 60 vectors produced by pass 2 Test12= 3.08D-15 1.59D-09 XBig12= 9.66D-03 1.61D-02. 60 vectors produced by pass 3 Test12= 3.08D-15 1.59D-09 XBig12= 5.74D-07 1.16D-04. 15 vectors produced by pass 4 Test12= 3.08D-15 1.59D-09 XBig12= 4.42D-11 1.43D-06. 3 vectors produced by pass 5 Test12= 3.08D-15 1.59D-09 XBig12= 1.05D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 258 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.810 0.106 55.503 0.008 -0.002 54.367 93.796 3.502 85.740 0.013 -0.008 83.759 (Enter /mnt/data/applications/G09/g09/l716.exe) PT302.100S 2017-04-16T19:09:51.000+02:00 -24.39788 -14.31534 -10.14045 -10.13281 -10.12475 -10.12471 -10.12333 -1.22001 -1.11274 -0.88513 -0.86057 -0.85964 -0.78434 -0.73049 -0.65893 -0.65477 -0.64234 -0.60960 -0.57727 -0.57072 -0.56174 -0.54393 -0.53889 -0.53812 -0.53772 -0.53390 -0.52000 -0.44244 -0.43609 -0.17885 -0.12387 -0.10940 -0.10796 -0.09944 -0.07901 -0.07411 -0.05518 -0.05440 -0.04023 -0.02617 -0.02256 -0.02190 0.00448 0.00607 0.02007 0.03987 0.04337 0.06002 0.08374 0.10482 0.11196 0.12037 0.12706 0.13099 0.14910 0.16281 0.17876 0.18865 0.20123 0.20438 0.23013 0.27136 0.29284 0.42576 0.46879 0.51528 0.53521 0.66464 0.71892 0.74283 0.74510 0.75963 0.80764 0.83893 0.85347 0.86580 0.87163 0.88693 0.88819 0.94794 0.95943 0.99110 1.00679 1.02150 1.07147 1.10745 1.11976 1.32601 1.72003 22.26419 22.34370 22.38853 22.38899 22.41485 31.24807 52.80375 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 N C C C C C H H H H H H H H H H H H H -0.192066 -0.122237 -0.349476 -0.547265 -0.530805 -0.547601 -0.205271 0.288142 0.288435 0.276893 0.271869 0.267788 0.273884 0.269034 0.274063 0.276955 0.267968 0.271834 0.233761 0.234095 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 F N C C C C C -0.192066 -0.122237 0.227101 0.269285 0.286176 0.269156 0.262585 1.00000 -2.24648808e+00 -3.83319840e-01 -9.16887368e-04 6.38104623e+01 1.06301246e-01 5.55031159e+01 7.55820756e-03 -1.98904983e-03 5.43670146e+01 -19.4764 -14.9371 -0.0007 -0.0006 0.0011 16.4364 48.8878 74.8223 185.0738 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 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 44.1272 73.5911 185.0214 188.8281 239.9936 254.0703 312.8084 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