Gaussian 09 GINC-KIMIK2072 CBGUSER 000140165 EM64L-G09RevD.01 15-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 195.0843031999999 0 1 AuxInfo=1/0/N:14,12,13,10,11,9,8,1,6,7,2,4,3,5/E:(2,3)(4,5)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:19FO1O1O1O1NNCC3C3C3C3C3C3HHHHH/rB:;;;;s2s4;s3s5;s1s6s7;s8;s9;s9;s10;s11;s12s13;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6439.inp" -scrdir="/scratch/" chk=000140165.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 000140165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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 3 4 5 6 7 8 9 9 10 10 11 11 12 12 13 13 14 8 6 7 6 7 8 8 9 10 11 12 15 13 16 14 17 14 18 19 1.3655 1.2393 1.2386 1.2387 1.239 1.5137 1.51 1.4916 1.3948 1.3948 1.3948 1.0865 1.3948 1.0865 1.3949 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 3 3 5 1 1 1 6 6 7 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 8 8 5 8 8 6 7 9 7 9 9 10 11 11 12 15 15 13 16 16 14 17 17 14 18 18 13 19 19 124.6664 117.9405 117.3923 124.8142 118.8924 116.2842 103.6157 102.4221 115.9352 110.3385 111.8159 112.0427 119.9947 120.0053 120.0001 119.9972 121.5445 118.4582 119.9994 120.9269 119.0737 120.0076 120.0062 119.9862 120.0046 120.0139 119.9815 119.991 120.0007 120.0083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 4 3 3 3 5 5 5 1 1 6 6 7 7 8 8 11 11 8 8 10 10 9 9 15 15 9 9 16 16 10 10 17 17 11 11 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 1 7 9 1 7 9 1 6 9 1 6 9 10 11 10 11 10 11 12 15 12 15 13 16 13 16 14 17 14 17 14 18 14 18 13 19 13 19 12 19 12 19 -144.4357 -35.4197 89.9961 35.2532 144.2691 -90.3151 -124.9056 125.2951 0.008 54.0463 -55.753 178.9598 -178.4667 1.549 -60.0005 120.0153 64.4698 -115.5145 -179.9983 -0.083 -0.014 179.9013 -179.9962 0.0113 0.0195 -179.9729 0.0039 179.9783 -179.914 0.0604 -0.0149 -179.9992 179.9777 -0.0066 0.0007 179.9997 -179.9737 0.0253 0.0048 -179.9942 179.989 -0.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 114 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 19 19 19 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= 4465 NPrTT= 23745 LenC2= 4165 LenP2D= 14768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.38D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00445 0.00653 0.01652 0.02147 0.02154 0.02157 0.02157 0.02157 0.02158 0.02160 0.02166 0.05680 0.05869 0.06465 0.07553 0.09934 0.15492 0.15971 0.15998 0.16003 0.16007 0.17303 0.18976 0.20773 0.21984 0.22049 0.23417 0.24536 0.24903 0.25289 0.26119 0.27545 0.30209 0.34487 0.35260 0.35267 0.35280 0.35371 0.35445 0.42359 0.42479 0.46158 0.46386 0.46530 0.46761 0.50273 0.76652 0.86950 0.87432 0.88774 RFO step: Lambda=-1.38533457D-07. 1 2 0.00140406 0.00000090 0.00000077 0.00000020 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 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 2.64989 2.42136 2.40493 2.39755 2.41240 3.01746 3.04653 2.82282 2.68260 2.68054 2.66194 2.06689 2.66481 2.06663 2.67349 2.06832 2.67130 2.06855 2.06969 2.23083 2.00515 2.04649 2.22484 2.05979 1.99841 1.85673 1.83348 1.98037 1.79797 1.96055 2.01760 2.10347 2.07747 2.10218 2.08410 2.10216 2.09692 2.08713 2.09510 2.10095 2.10084 2.08601 2.09633 2.09747 2.08748 2.09823 2.09463 2.09390 2.09466 -2.79995 -0.87610 1.30656 0.37908 2.30293 -1.79760 -2.25560 2.08645 -0.05858 0.86974 -1.07140 3.06676 3.12571 -0.02851 -1.05063 2.07834 1.00583 -2.14839 3.13194 -0.00921 0.00315 -3.13800 -3.13440 0.00663 -0.00542 3.13560 0.00110 3.13939 -3.14093 -0.00264 0.00343 -3.14015 -3.13759 0.00201 -0.00307 3.14083 -3.14134 0.00256 0.00078 3.14006 -3.13881 0.00047 0.00005 0.00002 0.00002 0.00021 0.00009 -0.00004 0.00008 0.00006 0.00003 0.00002 0.00003 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 0.00002 0.00003 0.00009 0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00004 0.00010 -0.00001 0.00001 0.00000 -0.00004 -0.00004 -0.00002 -0.00015 0.00015 0.00006 0.00008 -0.00005 -0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00111 0.00100 0.00107 0.00123 0.00112 0.00118 0.00017 0.00028 0.00016 0.00013 0.00024 0.00013 0.00009 0.00009 0.00014 0.00014 0.00010 0.00010 -0.00003 0.00002 -0.00003 0.00003 0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00003 -0.00004 -0.00003 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00004 -0.00006 0.00013 0.00003 -0.00017 0.00042 0.00006 0.00000 0.00002 0.00006 -0.00002 0.00005 -0.00002 0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00019 -0.00018 0.00009 -0.00008 -0.00003 0.00015 -0.00018 0.00021 0.00011 -0.00016 -0.00014 -0.00022 0.00015 0.00007 -0.00004 0.00006 -0.00002 -0.00005 -0.00001 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00003 0.00110 0.00101 0.00083 0.00161 0.00152 0.00134 0.00022 0.00008 0.00027 -0.00051 -0.00065 -0.00046 -0.00227 -0.00215 -0.00203 -0.00191 -0.00210 -0.00197 -0.00003 -0.00010 -0.00016 -0.00023 0.00005 0.00013 0.00017 0.00025 0.00004 0.00000 0.00011 0.00007 -0.00007 -0.00001 -0.00015 -0.00009 0.00007 0.00006 0.00010 0.00010 -0.00005 -0.00005 -0.00011 -0.00010 0.00002 -0.00001 -0.00004 0.00015 0.00006 -0.00008 0.00045 0.00009 0.00002 0.00003 0.00005 -0.00003 0.00005 -0.00003 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00009 0.00015 -0.00008 0.00008 -0.00007 -0.00003 0.00012 -0.00021 0.00020 -0.00004 -0.00001 -0.00007 -0.00015 0.00010 0.00005 -0.00004 0.00003 0.00001 -0.00004 -0.00003 0.00006 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00222 0.00201 0.00189 0.00284 0.00263 0.00252 0.00039 0.00035 0.00043 -0.00037 -0.00041 -0.00033 -0.00218 -0.00206 -0.00189 -0.00177 -0.00199 -0.00187 -0.00006 -0.00008 -0.00018 -0.00020 0.00008 0.00012 0.00020 0.00024 0.00005 0.00003 0.00007 0.00004 -0.00009 -0.00004 -0.00013 -0.00007 0.00006 0.00006 0.00008 0.00009 -0.00004 -0.00004 -0.00009 -0.00010 2.64992 2.42135 2.40489 2.39770 2.41246 3.01738 3.04698 2.82292 2.68262 2.68057 2.66200 2.06686 2.66486 2.06661 2.67352 2.06833 2.67129 2.06856 2.06969 2.23074 2.00530 2.04640 2.22493 2.05972 1.99839 1.85685 1.83327 1.98057 1.79793 1.96054 2.01753 2.10332 2.07757 2.10223 2.08407 2.10219 2.09692 2.08709 2.09507 2.10102 2.10084 2.08601 2.09633 2.09748 2.08749 2.09821 2.09465 2.09391 2.09463 -2.79773 -0.87409 1.30845 0.38192 2.30556 -1.79508 -2.25521 2.08680 -0.05815 0.86937 -1.07181 3.06643 3.12353 -0.03056 -1.05252 2.07657 1.00383 -2.15026 3.13189 -0.00928 0.00297 -3.13820 -3.13432 0.00674 -0.00522 3.13584 0.00115 3.13942 -3.14086 -0.00260 0.00334 -3.14019 -3.13772 0.00194 -0.00301 3.14089 -3.14126 0.00265 0.00074 3.14002 -3.13890 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000030 0.004965 0.001404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.548645e-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 3 4 5 6 7 8 9 9 10 10 11 11 12 12 13 13 14 8 6 7 6 7 8 8 9 10 11 12 15 13 16 14 17 14 18 19 1.4023 1.2813 1.2726 1.2687 1.2766 1.5968 1.6122 1.4938 1.4196 1.4185 1.4086 1.0938 1.4102 1.0936 1.4147 1.0945 1.4136 1.0946 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-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 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 2 2 4 3 3 5 1 1 1 6 6 7 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 8 8 5 8 8 6 7 9 7 9 9 10 11 11 12 15 15 13 16 16 14 17 17 14 18 18 13 19 19 127.8172 114.8868 117.255 127.4742 118.0175 114.5006 106.3828 105.0509 113.467 103.0159 112.3312 115.6002 120.5197 119.0302 120.4461 119.4103 120.4451 120.1445 119.5837 120.0404 120.3758 120.3694 119.5193 120.111 120.1763 119.6037 120.2198 120.0134 119.9715 120.015 -DE/DX = 0.0|-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 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 2 2 2 4 4 4 3 3 3 5 5 5 1 1 6 6 7 7 8 8 11 11 8 8 10 10 9 9 15 15 9 9 16 16 10 10 17 17 11 11 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 1 7 9 1 7 9 1 6 9 1 6 9 10 11 10 11 10 11 12 15 12 15 13 16 13 16 14 17 14 17 14 18 14 18 13 19 13 19 12 19 12 -160.4253 -50.1969 74.8601 21.7196 131.948 -102.9949 -129.2364 119.5445 -3.3562 49.8324 -61.3867 175.7126 179.09 -1.6333 -60.1968 119.0799 57.6296 -123.0937 179.4472 -0.5277 0.1807 -179.7941 -179.5876 0.3797 -0.3104 179.6569 0.0629 179.8738 -179.9622 -0.1513 0.1965 -179.9175 -179.7707 0.1153 -0.1759 179.9564 -179.9857 0.1466 0.0447 179.9124 -179.8405 -DE/DX = 0.0|-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 0 195.0843031999999 AuxInfo=1/0/N:14,12,13,10,11,9,8,1,6,7,2,4,3,5/E:(2,3)(4,5)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:19FO1O1O1O1NNCC3C3C3C3C3C3HHHHH/rB:;;;;s2s4;s3s5;s1s6s7;s8;s9;s9;s10;s11;s12s13;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.340666 0.000000 3.221819 3.532034 0.000000 2.524173 2.194710 4.577548 0.000000 2.608977 2.988710 2.195875 3.770663 0.000000 2.264738 1.239298 3.451170 1.238744 2.855748 0.000000 2.243168 2.745406 1.238649 3.542154 1.239035 2.482025 0.000000 1.365479 2.363299 2.371047 2.356108 2.339321 1.513721 1.510029 0.000000 2.423046 3.183076 2.684917 3.178532 3.615778 2.488889 2.489146 1.491644 0.000000 3.700751 3.256295 2.911657 3.896637 4.254881 3.050781 3.091043 2.500161 1.394829 0.000000 2.786644 4.459175 3.659756 3.905377 4.595919 3.564289 3.531210 2.500308 1.394845 2.415930 0.000000 4.838783 4.563608 3.991606 5.041018 5.584214 4.350711 4.380346 3.781922 2.415883 1.394831 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0.00183 -0.00013 -0.00082 0.00026 -0.00418 -0.00134 -0.00716 0.00199 -0.00641 0.00248 0.00038 0.01553 -0.00010 -0.00010 0.01119 -0.00940 0.00866 0.02032 0.02804 0.04556 0.02295 -0.07775 -0.00178 -0.03852 -0.00715 0.02438 -0.06950 -0.00689 -0.17650 -0.02709 0.02064 0.00459 -0.02971 -0.01294 0.01257 -0.00691 0.00319 0.00354 -0.00114 0.00984 0.00257 -0.00231 -0.03248 -0.05944 0.24117 -0.65396 0.07917 -0.67640 -0.04006 -0.01104 0.00037 -0.67119 0.06632 0.65146 0.30092 0.51552 -0.64904 -0.34267 0.12321 -0.43733 -0.12613 0.24147 0.72288 0.38649 0.24620 -1.38229 1.15611 0.93363 1.54317 0.08487 1.72021 0.04382 0.44052 -0.16632 0.26312 -0.24110 -0.25769 -0.27604 -0.18553 -0.59791 -0.42946 1.26638 0.45218 -1.19776 -1.43933 -0.99652 -1.37975 1.74570 0.69308 0.07210 1.80494 0.70364 -0.35875 0.14397 -0.21756 -0.91698 -0.14091 0.27510 0.00933 -0.37612 0.15411 -0.52704 -0.11180 -0.73991 -0.70770 -0.60147 -0.60590 0.04845 -0.04087 0.68002 -2.61737 1.04442 -0.44097 -0.96338 2.75344 1.56488 0.03756 2.28903 -0.37768 -0.14838 -0.25305 -0.05863 -0.16039 -0.09384 0.07606 -0.02699 -0.13578 0.04382 -0.01099 -0.02967 -0.00630 0.01780 0.00878 0.00792 0.01631 -0.00432 0.01222 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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0.98983 0.92403 1.04861 1.32992 0.93701 0.33147 0.41481 0.18929 1.13270 0.85882 0.99131 0.92667 1.22085 1.08394 1.00886 0.33229 0.26642 0.31627 1.13273 0.85878 0.99492 0.91951 1.09076 0.96298 1.25150 0.34920 0.19923 0.36241 1.13271 0.85879 0.99259 0.92239 0.90985 1.35811 1.04332 0.16106 0.41393 0.33525 1.15957 0.83056 0.90707 0.54044 0.98623 0.99115 0.98479 0.26715 0.12293 0.11777 1.15956 0.83057 0.90683 0.53343 0.97140 1.00329 0.99178 0.05996 0.15797 0.29275 1.17452 0.81352 0.78240 0.46594 0.95984 0.79813 0.70269 0.05196 0.04947 0.04787 1.17422 0.81399 0.75368 0.34696 0.85624 0.85479 0.94856 -0.14830 0.20890 -0.17265 1.17434 0.81400 0.75695 0.52327 0.94692 0.75858 0.92986 0.08653 0.21166 0.10142 1.17435 0.81402 0.75442 0.55286 0.93080 0.75785 0.94495 0.04005 0.21721 0.19166 1.17437 0.81411 0.75778 0.51125 0.92164 0.75980 0.94568 -0.01547 0.22658 0.12951 1.17437 0.81412 0.75752 0.51007 0.92977 0.76028 0.93713 0.03692 0.22642 0.06170 1.17441 0.81411 0.76079 0.52038 0.95632 0.74275 0.91771 0.14323 0.21864 -0.02750 0.51574 0.21632 0.51531 0.21532 0.51787 0.23459 0.51811 0.23451 0.51857 0.23339 -5.2079 -0.1363 0.3720 5.2230 -75.4249 -89.8960 -74.1958 0.8178 1.0125 -0.9067 4.4140 -10.0571 5.6431 0.8178 1.0125 -0.9067 -51.9147 -0.9705 4.9285 -1.4015 -3.3986 2.2779 -14.7603 4.5850 2.9749 2.4118 -1687.1667 -649.1075 -458.7137 -18.7446 6.5949 5.9641 14.0644 11.4768 -9.9837 -452.6741 -362.8378 -182.2824 -16.6874 2.5448 8.3200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.0843031999999 AuxInfo=1/0/N:14,12,13,10,11,9,8,1,6,7,2,4,3,5/E:(2,3)(4,5)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:19FO1O1O1O1NNCC3C3C3C3C3C3HHHHH/rB:;;;;s2s4;s3s5;s1s6s7;s8;s9;s9;s10;s11;s12s13;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.537824 0.000000 3.412707 3.424562 0.000000 2.623858 2.290197 4.623663 0.000000 2.726236 3.181812 2.286072 3.648952 0.000000 2.403980 1.281328 3.465416 1.268730 2.880064 0.000000 2.395721 2.779601 1.272632 3.544552 1.276587 2.511630 0.000000 1.402264 2.431769 2.479145 2.452522 2.436327 1.596773 1.612156 0.000000 2.421978 3.119389 2.865057 3.379231 3.748674 2.567803 2.628975 1.493773 0.000000 3.739734 3.121145 2.985922 4.137651 4.400876 3.137166 3.190767 2.529878 1.419572 0.000000 2.741154 4.413990 3.961266 4.108523 4.752959 3.643918 3.729372 2.509963 1.418481 2.463332 0.000000 4.862560 4.412720 4.127478 5.311769 5.756703 4.440267 4.513332 3.815220 2.441999 1.408639 2.830089 0.000000 4.150965 5.402615 4.876758 5.292596 6.030245 4.812708 4.908368 3.804753 2.444522 2.834014 1.410157 2.449577 0.000000 5.030218 5.404566 4.947023 5.804941 6.454512 5.138186 5.228886 4.314690 2.821039 2.449666 2.447605 1.414749 1.413589 0.000000 4.127488 2.556168 2.735102 4.149163 4.136866 2.999986 3.019170 2.753952 2.187460 1.093752 3.455535 2.174394 3.927766 3.440833 0.000000 2.354425 4.870241 4.409200 4.090327 4.770695 3.876737 3.958430 2.714745 2.182029 3.452821 1.093615 3.923686 2.178116 3.440673 4.358007 0.000000 5.846401 4.875285 4.674603 6.074523 6.443406 5.148384 5.212145 4.695380 3.433377 2.168300 3.924598 1.094509 3.441859 2.180164 2.497197 5.018194 0.000000 4.772839 6.402689 5.816204 6.042298 6.872210 5.709747 5.810784 4.678976 3.435750 3.928641 2.170672 3.442888 1.094627 2.180382 5.022392 2.503923 4.348449 0.000000 6.094439 6.407489 5.922172 6.829111 7.527695 6.195053 6.289634 5.409915 3.916272 3.440065 3.439201 2.179265 2.178688 1.095233 4.342953 4.345235 2.510986 2.512402 0.000000 1.1214794 0.5244607 0.4974371 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= 149 149 149 149 149 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 23745 LenC2= 4152 LenP2D= 14619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.04D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -778.328915838991 -777.357699313315 0.971216525676 -778.089829291356 -0.732129978042 -778.657166702416 -0.567337411060 -778.546409448399 0.110757254017 -778.821886348528 -0.275476900129 -778.868698438464 -0.046812089937 -778.869887223596 -0.001188785131 -778.870629984007 -0.000742760411 -778.870651871050 -0.000021887043 -778.870701483090 -0.000049612041 -778.870703894292 -0.000002411201 -778.870765540232 -0.000061645940 -778.870765559346 -0.000000019114 -778.870765687537 -0.000000128191 -778.870765648790 0.000000038747 -778.870765831244 -0.000000182454 -778.870765833073 -0.000000001829 -778.870765833144 -0.000000000070 -778.870765833291 -0.000000000147 -778.870765833330 -0.000000000039 -778.870765833 21 7.767839261511e+02 -3.684078114866e+03 1.200028993422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.04896486e+00 -5.36276705e-02 1.46374367e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 9 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 -0.001202897 -0.008584494 0.042246895 0.011177313 0.023398765 -0.054668936 -0.036919643 0.038073439 -0.015171034 -0.000777013 -0.042487561 0.028916811 0.057171606 -0.003650576 0.011044242 0.004171371 0.001866709 -0.000541778 0.002975355 -0.000655785 -0.013087889 -0.026632487 -0.001101310 -0.000048649 0.006037680 -0.005497841 0.005497487 0.002418933 0.001652751 -0.016244482 0.001805121 -0.003370810 0.015247068 -0.001045730 0.001190845 -0.008788562 -0.005853522 -0.000970509 0.007302570 -0.012343074 0.000140507 -0.000864344 0.005434876 0.000844625 -0.003667923 0.004063580 -0.001079637 0.004230663 -0.001248642 0.001074146 -0.005375403 -0.002924828 -0.000882456 0.004907017 -0.006307997 0.000039191 -0.000933753 0.057171606 0.017088437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -778.892307457467 -778.892361442526 -0.000053985059 -778.892351408529 0.000010033997 -778.892362253210 -0.000010844681 -778.892362375788 -0.000000122578 -778.892362489612 -0.000000113824 -778.892362494079 -0.000000004467 -778.892362496634 -0.000000002555 -778.892362496805 -0.000000000171 -778.892362496850 -0.000000000045 -778.892362496831 0.000000000020 -778.892362497 11 7.756584699046e+02 -3.639308183361e+03 1.178613606732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 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 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 -24.338250 -18.851618 -18.848256 -18.846935 -18.846310 -14.248741 -14.247238 -10.119258 -9.968748 -9.949920 -9.947925 -9.944847 -9.942548 -9.941586 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-0.75508 1.04301 -1.99888 2.15129 0.25552 -2.11106 -0.61125 -0.07507 -0.25794 -0.03240 -0.10672 -0.08792 0.07699 -0.01791 -0.11590 0.06086 -0.01295 -0.03768 0.01991 0.00612 0.00141 0.00226 0.01530 -0.00332 0.00668 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13102 0.86122 1.03207 0.91327 1.40746 1.39805 1.10596 0.46933 0.47586 0.32246 1.13279 0.85876 0.99614 0.93076 1.09326 1.28655 0.89874 0.37060 0.41886 0.18450 1.13279 0.85875 0.99839 0.93165 1.22562 1.05293 0.99914 0.35690 0.27383 0.31318 1.13281 0.85873 1.00108 0.92752 1.05292 0.97185 1.24726 0.34042 0.22676 0.36634 1.13281 0.85872 0.99944 0.93021 0.89086 1.32452 1.05791 0.17711 0.41862 0.34641 1.15975 0.83052 0.90948 0.59006 0.96113 0.97024 0.95805 0.27146 0.14793 0.09449 1.15976 0.83051 0.90892 0.59321 0.95153 0.97440 0.96045 0.07849 0.17047 0.26895 1.17476 0.81345 0.77431 0.57880 0.92790 0.76930 0.67042 0.02972 0.06838 0.04623 1.17428 0.81406 0.75259 0.38193 0.84902 0.84810 0.93680 -0.16861 0.21251 -0.15876 1.17440 0.81402 0.75832 0.54821 0.94155 0.74703 0.91891 0.07128 0.20996 0.10476 1.17440 0.81404 0.75502 0.56450 0.92161 0.75091 0.93489 0.03920 0.22114 0.18073 1.17441 0.81413 0.75716 0.52747 0.91403 0.75715 0.93615 -0.01129 0.23129 0.12593 1.17441 0.81416 0.75703 0.52520 0.92163 0.75896 0.92642 0.03766 0.22919 0.06022 1.17445 0.81414 0.76094 0.53464 0.94899 0.73751 0.90601 0.14058 0.21901 -0.02105 0.51020 0.21748 0.51147 0.22007 0.51391 0.24314 0.51406 0.24279 0.51420 0.24305 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F O O O O N N C C C C C C C H H H H H -0.116697 -0.170975 -0.143199 -0.125699 -0.136613 0.106880 0.103298 0.146734 0.358063 -0.288434 -0.356432 -0.226436 -0.204889 -0.215221 0.272322 0.268453 0.242949 0.243148 0.242748 0.00000 -2.12531521e+00 -4.65343835e-02 1.73498600e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4020 -0.1183 0.4410 5.4213 -75.2697 -88.8587 -75.3193 1.2271 0.3081 -0.9271 4.5462 -9.0428 4.4966 1.2271 0.3081 -0.9271 -58.3591 -2.2978 5.7875 -2.6436 -2.9909 -0.8413 -16.3525 4.0163 4.5797 4.2741 -1769.8086 -642.6615 -496.5604 -18.9315 -2.8912 -1.7518 30.9959 9.0225 -0.6136 -473.5473 -381.5716 -190.6059 -12.5246 2.6094 5.5187 0 -778.8923625 4.021E-9 5.729E-5 3.3799662,-6.7230748,3.3431086,0.9123099,0.2290542,-0.6892778 C01 [X(C7H5F1N2O4)] -2.1253152 -0.0465344 0.1734986 @ 0.000037212 0.000028904 0.000050477 0.000008570 -0.000034559 -0.000027537 -0.000017395 0.000019354 0.000015352 0.000032629 -0.000199083 0.000072738 0.000078314 0.000012906 0.000040982 -0.000043260 0.000273427 -0.000032416 -0.000008342 0.000016588 -0.000112809 -0.000021820 -0.000139030 -0.000039751 -0.000050898 -0.000001794 0.000016929 0.000046499 0.000032530 -0.000043093 0.000014076 -0.000021449 0.000036267 -0.000020049 -0.000001127 -0.000010044 -0.000027806 -0.000000137 -0.000016158 -0.000008799 0.000004364 0.000022082 -0.000017954 -0.000002852 0.000019086 0.000005642 0.000011557 -0.000011424 -0.000004847 -0.000000733 0.000002354 -0.000002543 0.000004944 0.000007648 0.000000772 -0.000003809 0.000009315 195.0843031999999 AuxInfo=1/0/N:14,12,13,10,11,9,8,1,6,7,2,4,3,5/E:(2,3)(4,5)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:19FO1O1O1O1NNCC3C3C3C3C3C3HHHHH/rB:;;;;s2s4;s3s5;s1s6s7;s8;s9;s9;s10;s11;s12s13;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000140165 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H5FN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.0843031999999 0 1 AuxInfo=1/0/N:14,12,13,10,11,9,8,1,6,7,2,4,3,5/E:(2,3)(4,5)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:19FO1O1O1O1NNCC3C3C3C3C3C3HHHHH/rB:;;;;s2s4;s3s5;s1s6s7;s8;s9;s9;s10;s11;s12s13;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23253.inp" -scrdir="/scratch/" chk=000140165-Freq.chk nprocshared=8 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 000140165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000279 0.000058 0.011318 0.003442 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.353071e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 906.1437159044 150 356 150 51 51 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.0843031999999 AuxInfo=1/0/N:14,12,13,10,11,9,8,1,6,7,2,4,3,5/E:(2,3)(4,5)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:19FO1O1O1O1NNCC3C3C3C3C3C3HHHHH/rB:;;;;s2s4;s3s5;s1s6s7;s8;s9;s9;s10;s11;s12s13;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.537823 0.000000 3.412706 3.424562 0.000000 2.623858 2.290197 4.623664 0.000000 2.726235 3.181812 2.286073 3.648952 0.000000 2.403980 1.281327 3.465416 1.268730 2.880064 0.000000 2.395720 2.779601 1.272632 3.544552 1.276588 2.511630 0.000000 1.402264 2.431769 2.479145 2.452522 2.436327 1.596773 1.612156 0.000000 2.421978 3.119389 2.865057 3.379231 3.748674 2.567803 2.628975 1.493772 0.000000 3.739734 3.121144 2.985922 4.137652 4.400876 3.137167 3.190766 2.529878 1.419573 0.000000 2.741153 4.413990 3.961266 4.108523 4.752959 3.643918 3.729371 2.509963 1.418481 2.463333 0.000000 4.862560 4.412720 4.127478 5.311770 5.756704 4.440267 4.513332 3.815220 2.442001 1.408640 2.830090 0.000000 4.150966 5.402614 4.876758 5.292596 6.030246 4.812709 4.908368 3.804753 2.444522 2.834015 1.410157 2.449578 0.000000 5.030218 5.404566 4.947023 5.804942 6.454513 5.138187 5.228886 4.314690 2.821040 2.449666 2.447606 1.414749 1.413589 0.000000 4.127487 2.556168 2.735101 4.149163 4.136866 2.999986 3.019169 2.753951 2.187461 1.093752 3.455535 2.174394 3.927766 3.440833 0.000000 2.354426 4.870241 4.409200 4.090327 4.770695 3.876738 3.958430 2.714745 2.182029 3.452822 1.093615 3.923687 2.178117 3.440673 4.358007 0.000000 5.846401 4.875285 4.674603 6.074523 6.443406 5.148385 5.212145 4.695380 3.433378 2.168300 3.924598 1.094508 3.441859 2.180163 2.497198 5.018194 0.000000 4.772840 6.402689 5.816204 6.042298 6.872210 5.709748 5.810784 4.678975 3.435750 3.928641 2.170673 3.442888 1.094627 2.180383 5.022393 2.503923 4.348448 0.000000 6.094439 6.407489 5.922172 6.829112 7.527695 6.195054 6.289634 5.409916 3.916273 3.440065 3.439202 2.179265 2.178688 1.095233 4.342954 4.345236 2.510986 2.512402 0.000000 C7H5FN2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.0843031999999 AuxInfo=1/0/N:14,12,13,10,11,9,8,1,6,7,2,4,3,5/E:(2,3)(4,5)(9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1,13.1,14.1/rA:19FO1O1O1O1NNCC3C3C3C3C3C3HHHHH/rB:;;;;s2s4;s3s5;s1s6s7;s8;s9;s9;s10;s11;s12s13;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;; 1.1214793 0.5244607 0.4974370 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= 4465 NPrTT= 23745 LenC2= 4152 LenP2D= 14619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.04D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -778.320226334426 -776.927549629599 1.392676704827 -777.829846374677 -0.902296745078 -778.636433966923 -0.806587592247 -778.488417824509 0.148016142414 -778.822236699691 -0.333818875182 -778.878449523824 -0.056212824133 -778.874368276199 0.004081247625 -778.874498747709 -0.000130471510 -778.891222430491 -0.016723682781 -778.892268179230 -0.001045748739 -778.892301661701 -0.000033482472 -778.892307936641 -0.000006274940 -778.892389630896 -0.000081694255 -778.892388728105 0.000000902791 -778.892389781058 -0.000001052952 -778.892389797164 -0.000000016106 -778.892389828527 -0.000000031363 -778.892389836732 -0.000000008205 -778.892389838421 -0.000000001690 -778.892389838540 -0.000000000119 -778.892389838543 -0.000000000003 -778.892389839 22 7.756583061034e+02 -3.639307747386e+03 1.178613335539e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943307. IVT= 88432 IEndB= 88432 NGot= 2818572288 MDV= 2754350382 LenX= 2754350382 LenY= 2754327441 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860769. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.41D-15 1.67D-09 XBig12= 3.77D+02 8.72D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.41D-15 1.67D-09 XBig12= 6.24D+02 9.75D+00. 57 vectors produced by pass 2 Test12= 8.41D-15 1.67D-09 XBig12= 1.82D+00 1.57D-01. 57 vectors produced by pass 3 Test12= 8.41D-15 1.67D-09 XBig12= 5.09D-03 1.03D-02. 53 vectors produced by pass 4 Test12= 8.41D-15 1.67D-09 XBig12= 1.67D-06 1.46D-04. 15 vectors produced by pass 5 Test12= 8.41D-15 1.67D-09 XBig12= 1.22D-10 1.04D-06. 3 vectors produced by pass 6 Test12= 8.41D-15 1.67D-09 XBig12= 2.31D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 299 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.910 6.626 90.605 -0.079 18.173 85.353 301.298 48.705 241.985 9.853 85.142 185.902 (Enter /mnt/data/applications/G09/g09/l716.exe) PT568.700S 2017-07-15T02:17:05.000+02:00 -24.33825 -18.85162 -18.84826 -18.84694 -18.84631 -14.24874 -14.24724 -10.11926 -9.96876 -9.94993 -9.94793 -9.94486 -9.94256 -9.94159 -1.18808 -1.15342 -1.15208 -1.01010 -1.00764 -0.83182 -0.78863 -0.71725 -0.71290 -0.66782 -0.61364 -0.58772 -0.56161 -0.53811 -0.53296 -0.52633 -0.49970 -0.48279 -0.47935 -0.47861 -0.46067 -0.44050 -0.42870 -0.41211 -0.40902 -0.38721 -0.36648 -0.35245 -0.34076 -0.31294 -0.30922 -0.30212 -0.29573 -0.28457 -0.28241 -0.26387 -0.26150 -0.16660 -0.16574 -0.09469 -0.07284 -0.02075 0.00075 0.01176 0.07116 0.07666 0.10199 0.10434 0.10936 0.11657 0.13287 0.14078 0.16207 0.18485 0.18692 0.20938 0.22331 0.22618 0.24207 0.25242 0.26620 0.28450 0.30051 0.30762 0.32443 0.33028 0.34075 0.35158 0.36007 0.36732 0.37034 0.38332 0.39695 0.40590 0.42355 0.43000 0.44770 0.45786 0.49369 0.50121 0.51303 0.52926 0.54886 0.56204 0.57996 0.58528 0.58886 0.60944 0.61400 0.62427 0.64043 0.67796 0.68693 0.69883 0.72103 0.73154 0.75955 0.77378 0.79915 0.84599 0.87377 0.88636 0.89718 0.92574 0.96269 0.99618 1.00927 1.04037 1.06466 1.10777 1.13223 1.16252 1.18482 1.23306 1.26117 1.30715 1.45790 1.51162 1.60334 1.68556 1.74842 1.98084 22.23277 22.46398 22.51715 22.55062 22.61153 22.64385 22.73673 31.20829 31.21867 41.38534 41.42750 41.49770 41.52246 52.96926 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F O O O O N N C C C C C C C H H H H H -0.116720 -0.170988 -0.143214 -0.125738 -0.136634 0.106889 0.103343 0.146787 0.358021 -0.288384 -0.356462 -0.226440 -0.204913 -0.215205 0.272327 0.268490 0.242946 0.243153 0.242744 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 O O O O N N C C C C C C C -0.116720 -0.170988 -0.143214 -0.125738 -0.136634 0.106889 0.103343 0.146787 0.358021 -0.016057 -0.087973 0.016506 0.038239 0.027539 0.00000 2.12436725e+00 -1.01033446e-01 -1.62400359e-01 1.41909761e+02 6.62588743e+00 9.06052726e+01 -7.90516264e-02 1.81729251e+01 8.53528304e+01 -6.2159 -0.0007 -0.0006 0.0005 4.4388 8.9757 39.1349 52.0332 62.1509 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 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 39.0687 51.9465 62.1467 93.6798 141.9094 165.7234 230.0734 268.4332 294.3587 308.3451 343.3645 383.9626 397.2132 454.7122 483.4842 587.4392 613.2529 623.4631 678.1936 691.0898 712.5284 739.4117 749.7036 819.6088 855.9282 902.3669 947.0096 987.0231 989.0778 1007.7691 1026.8371 1058.4420 1107.9325 1171.7217 1180.8259 1202.1500 1206.0047 1260.0810 1328.1896 1387.0430 1435.6418 1449.4349 1450.0589 1481.1639 1589.1225 1608.9863 3140.6290 3152.9171 3164.0208 3175.0802 3181.8645 7.5709 6.9604 12.1600 7.2581 10.8371 8.8717 6.0871 8.2798 12.3945 12.5722 10.9054 12.1551 2.8442 8.2582 4.7241 10.8837 6.4991 11.2267 8.1374 2.8356 3.0532 3.2415 9.0773 3.4473 1.2469 8.6223 1.4273 1.3903 6.2009 1.3338 2.7644 3.0843 1.8726 14.1275 1.0573 1.1398 11.1384 5.2241 1.3140 8.7447 2.8232 10.2084 7.1124 2.2108 6.0167 5.8821 1.0862 1.0893 1.0937 1.0961 1.1006 0.0068 0.0111 0.0277 0.0375 0.1286 0.1436 0.1898 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