Gaussian 09 GINC-KIMIK2062 CBGUSER 000043606 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.0824064 0 1 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,1,2/E:(9,10)/rA:26FFCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30710.inp" -scrdir="/scratch/" chk=000043606.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 000043606 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 19 19 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 9 9 4 5 11 12 6 13 14 7 15 16 8 17 18 9 19 20 10 21 22 23 24 25 26 1.356 1.3567 1.5315 1.5303 1.0972 1.0971 1.5303 1.097 1.0973 1.5288 1.0966 1.0967 1.5294 1.0966 1.0967 1.5162 1.0965 1.0961 1.5203 1.0963 1.0962 1.0935 1.0948 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 1 1 1 2 2 7 8 8 8 24 24 25 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 2 7 23 7 23 23 24 25 26 25 26 26 113.4351 108.8918 109.0779 109.4204 109.0466 106.7525 113.4496 109.17 108.7761 109.3859 109.0994 106.7402 111.2056 109.5074 109.4398 109.8455 109.5865 107.167 111.1985 109.5682 109.4263 109.8587 109.5299 107.1705 111.7061 109.5365 110.5386 108.9439 109.2473 106.7295 111.5012 109.9035 109.8343 109.0289 109.2399 107.2307 106.6319 109.8791 109.0735 109.2544 108.9004 112.9029 111.0077 110.2638 110.9848 108.0752 108.3109 108.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 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 8 8 8 8 8 8 8 8 8 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 1 2 23 1 2 23 1 2 23 24 25 26 24 25 26 24 25 26 176.9363 -60.7977 55.3234 -60.9661 61.2999 177.421 55.1831 177.449 -66.4298 178.6563 -59.7584 57.4414 56.8531 178.4384 -64.3618 -59.5731 62.0122 179.212 -177.0491 61.3128 -55.9187 60.8047 -60.8334 -178.0648 -55.6171 -177.2552 65.5133 -179.1913 60.0106 -57.3191 59.4208 -61.3772 -178.707 -58.0623 -178.8604 63.8098 178.443 57.424 -60.3187 -60.0883 178.8926 61.1499 57.3734 -63.6457 178.6116 -62.0577 -178.7175 59.9467 59.085 -57.5749 -178.9106 175.3293 58.6695 -62.6663 -60.3549 179.9055 60.1588 61.1732 -58.5665 -178.3132 178.0615 58.3218 -61.4248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 3836 LenP2D= 13042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.59D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00361 0.00365 0.00372 0.00377 0.00491 0.00500 0.03462 0.03473 0.03495 0.03546 0.03566 0.03655 0.04714 0.04810 0.04819 0.04824 0.04864 0.04932 0.05527 0.05545 0.05611 0.08160 0.08296 0.08381 0.08443 0.08448 0.08468 0.09017 0.12164 0.12237 0.12273 0.12281 0.12288 0.12468 0.14070 0.16001 0.16002 0.16174 0.21370 0.21863 0.21907 0.21966 0.21997 0.22792 0.23510 0.24558 0.28386 0.29310 0.29350 0.29453 0.29498 0.30081 0.31540 0.33783 0.33990 0.33999 0.34019 0.34037 0.34044 0.34057 0.34068 0.34085 0.34098 0.34154 0.34214 0.34269 0.34284 0.34442 0.36287 0.39570 0.53615 RFO step: Lambda=-2.32162009D-07. 1 2 3 0.00139156 0.00000180 0.00000000 0.00000130 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.72685 2.72346 2.91968 2.91931 2.09781 2.09725 2.92008 2.09810 2.09754 2.92131 2.09167 2.09783 2.92122 2.09822 2.09806 2.86452 2.09007 2.09196 2.91756 2.09631 2.09626 2.08935 2.09090 2.08913 2.09099 1.97036 1.90843 1.90719 1.91187 1.90685 1.85560 1.97678 1.90837 1.90708 1.90675 1.90641 1.85445 1.96135 1.91245 1.90537 1.90558 1.91536 1.86102 1.97645 1.90966 1.90829 1.90595 1.90550 1.85399 1.96267 1.92859 1.92640 1.88814 1.88082 1.87426 1.97199 1.90477 1.90528 1.91180 1.91228 1.85398 1.84994 1.92618 1.86408 1.92509 1.87077 2.01908 1.93694 1.94646 1.93759 1.88114 1.87769 1.88121 3.12445 -1.02793 0.99502 -1.02570 1.10510 3.12806 0.99872 3.12953 -1.13070 3.13470 -1.02670 1.00547 1.00360 3.12538 -1.12564 -1.02257 1.09921 3.13138 3.13601 1.00553 -1.01827 1.00431 -1.12617 3.13321 -1.01737 3.13533 1.11153 3.13858 1.02681 -1.04371 1.01289 -1.09889 3.11378 -1.02105 -3.13282 1.07984 3.13407 1.00266 -1.01673 -1.01657 3.13521 1.11582 1.00361 -1.12780 3.13600 -1.12383 3.12107 0.99460 1.01098 -1.02731 3.12941 3.03237 0.99407 -1.13239 -1.04464 3.14090 1.04273 1.08282 -1.01482 -3.11299 3.11008 1.01244 -1.08573 0.00000 -0.00025 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00009 0.00002 0.00003 0.00003 0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00004 -0.00004 0.00004 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00003 -0.00003 0.00002 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 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00011 0.00003 -0.00001 -0.00007 -0.00005 -0.00007 -0.00003 -0.00008 -0.00006 0.00004 -0.00005 -0.00009 -0.00005 -0.00008 -0.00008 -0.00020 0.00001 -0.00012 0.00003 -0.00009 -0.00008 -0.00009 -0.00007 -0.00005 -0.00008 0.00011 -0.00005 -0.00005 0.00001 -0.00004 0.00002 0.00006 -0.00001 -0.00008 0.00002 -0.00001 0.00002 -0.00007 0.00000 0.00002 -0.00001 -0.00004 0.00009 0.00004 -0.00002 -0.00003 0.00000 -0.00003 0.00005 0.00013 -0.00016 -0.00012 0.00009 0.00023 -0.00017 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00005 -0.00031 -0.00001 -0.00009 0.00007 0.00037 0.00005 0.00006 0.00003 -0.00008 -0.00001 -0.00006 0.00016 0.00022 0.00019 0.00021 0.00027 0.00024 0.00017 0.00023 0.00020 0.00018 0.00013 0.00025 0.00016 0.00011 0.00024 0.00016 0.00011 0.00024 -0.00005 -0.00007 -0.00010 -0.00010 -0.00011 -0.00014 -0.00012 -0.00013 -0.00016 -0.00052 -0.00062 -0.00023 -0.00048 -0.00057 -0.00018 -0.00057 -0.00066 -0.00027 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00004 0.00005 0.00003 -0.00066 -0.00036 -0.00065 -0.00072 -0.00042 -0.00071 -0.00075 -0.00045 -0.00074 0.00004 0.00006 0.00007 0.00003 0.00006 0.00007 0.00004 0.00006 0.00008 -0.00006 -0.00056 0.00002 -0.00009 0.00005 0.00006 -0.00004 0.00002 0.00006 0.00022 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00004 0.00009 0.00006 -0.00010 -0.00001 0.00000 0.00001 0.00005 0.00006 0.00005 -0.00003 -0.00003 -0.00002 0.00000 0.00006 0.00003 -0.00023 0.00002 0.00007 0.00003 0.00006 0.00007 -0.00050 0.00008 0.00014 0.00011 0.00000 0.00020 -0.00029 -0.00001 0.00003 0.00004 0.00009 0.00017 0.00025 -0.00018 -0.00015 -0.00044 0.00065 -0.00013 -0.00023 0.00011 0.00017 -0.00008 -0.00015 0.00021 0.00027 0.00001 -0.00019 0.00024 -0.00028 -0.00004 0.00000 -0.00018 0.00004 0.00000 0.00014 0.00001 0.00052 0.00041 0.00055 0.00047 0.00036 0.00050 0.00048 0.00037 0.00050 -0.00017 -0.00030 0.00006 -0.00010 -0.00023 0.00013 -0.00017 -0.00030 0.00006 0.00052 0.00067 0.00046 0.00064 0.00079 0.00057 0.00050 0.00065 0.00044 -0.00149 -0.00098 -0.00060 -0.00134 -0.00083 -0.00045 -0.00165 -0.00114 -0.00076 -0.00009 0.00010 -0.00031 -0.00026 -0.00008 -0.00049 0.00001 0.00019 -0.00021 -0.00159 -0.00207 -0.00185 -0.00196 -0.00244 -0.00223 -0.00200 -0.00248 -0.00227 0.00013 0.00025 0.00033 0.00005 0.00017 0.00025 0.00018 0.00030 0.00038 0.00005 -0.00052 0.00001 -0.00015 0.00000 -0.00001 -0.00007 -0.00006 -0.00001 0.00026 -0.00002 -0.00011 -0.00003 -0.00010 -0.00008 -0.00024 0.00011 -0.00007 -0.00006 -0.00009 -0.00008 -0.00007 -0.00003 0.00001 -0.00003 0.00008 -0.00009 -0.00007 0.00001 0.00002 0.00005 -0.00017 0.00001 -0.00001 0.00004 0.00005 0.00009 -0.00056 0.00008 0.00016 0.00011 -0.00003 0.00029 -0.00026 -0.00002 -0.00001 0.00004 0.00006 0.00022 0.00038 -0.00035 -0.00027 -0.00034 0.00087 -0.00030 -0.00021 0.00011 0.00016 -0.00010 -0.00016 0.00024 0.00022 -0.00030 -0.00019 0.00015 -0.00021 0.00033 0.00004 -0.00011 0.00007 -0.00008 0.00013 -0.00005 0.00068 0.00063 0.00073 0.00068 0.00063 0.00073 0.00065 0.00060 0.00070 0.00001 -0.00018 0.00031 0.00006 -0.00013 0.00036 -0.00001 -0.00020 0.00029 0.00047 0.00061 0.00036 0.00054 0.00068 0.00043 0.00038 0.00052 0.00027 -0.00202 -0.00160 -0.00083 -0.00182 -0.00140 -0.00064 -0.00222 -0.00179 -0.00103 -0.00010 0.00010 -0.00033 -0.00027 -0.00007 -0.00050 0.00005 0.00025 -0.00019 -0.00225 -0.00243 -0.00251 -0.00268 -0.00285 -0.00293 -0.00275 -0.00293 -0.00301 0.00017 0.00031 0.00040 0.00009 0.00023 0.00032 0.00022 0.00036 0.00045 2.72690 2.72293 2.91969 2.91916 2.09781 2.09724 2.92001 2.09804 2.09754 2.92156 2.09165 2.09772 2.92119 2.09811 2.09798 2.86428 2.09018 2.09189 2.91749 2.09621 2.09617 2.08928 2.09087 2.08914 2.09096 1.97044 1.90835 1.90712 1.91187 1.90687 1.85565 1.97661 1.90838 1.90707 1.90680 1.90647 1.85454 1.96078 1.91254 1.90553 1.90569 1.91533 1.86132 1.97619 1.90963 1.90828 1.90600 1.90556 1.85421 1.96306 1.92825 1.92613 1.88779 1.88169 1.87396 1.97177 1.90488 1.90544 1.91170 1.91211 1.85422 1.85016 1.92588 1.86388 1.92524 1.87056 2.01941 1.93698 1.94635 1.93766 1.88107 1.87782 1.88116 3.12513 -1.02730 0.99576 -1.02502 1.10573 3.12879 0.99937 3.13012 -1.13000 3.13471 -1.02688 1.00578 1.00366 3.12525 -1.12527 -1.02258 1.09901 3.13167 3.13648 1.00614 -1.01791 1.00485 -1.12550 3.13364 -1.01699 3.13585 1.11180 3.13657 1.02521 -1.04455 1.01107 -1.10028 3.11314 -1.02326 -3.13462 1.07881 3.13398 1.00276 -1.01706 -1.01683 3.13514 1.11532 1.00366 -1.12755 3.13581 -1.12608 3.11864 0.99210 1.00830 -1.03017 3.12648 3.02961 0.99114 -1.13540 -1.04448 3.14121 1.04313 1.08291 -1.01459 -3.11267 3.11030 1.01280 -1.08528 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000028 0.008200 0.001392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.401384e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 9 9 4 5 11 12 6 13 14 7 15 16 8 17 18 9 19 20 10 21 22 23 24 25 26 1.443 1.4412 1.545 1.5448 1.1101 1.1098 1.5452 1.1103 1.11 1.5459 1.1069 1.1101 1.5458 1.1103 1.1102 1.5158 1.106 1.107 1.5439 1.1093 1.1093 1.1056 1.1065 1.1055 1.1065 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 1 1 1 2 2 7 8 8 8 24 24 25 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 2 7 23 7 23 23 24 25 26 25 26 26 112.8934 109.3452 109.2738 109.542 109.2547 106.3182 113.261 109.3416 109.2678 109.249 109.2293 106.2523 112.377 109.5756 109.1698 109.1818 109.7421 106.6287 113.2421 109.4153 109.3368 109.2029 109.177 106.2261 112.4528 110.5002 110.3746 108.1823 107.7631 107.3873 112.9866 109.1351 109.1643 109.538 109.5654 106.2255 105.994 110.3621 106.8037 110.2997 107.1871 115.685 110.9783 111.5242 111.0158 107.7814 107.5838 107.7852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 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 8 8 8 8 8 8 8 8 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 1 2 23 1 2 23 1 2 23 24 25 26 24 25 26 24 25 179.0177 -58.8963 57.0105 -58.7685 63.3176 179.2244 57.2227 179.3087 -64.7845 179.6053 -58.8258 57.6089 57.5019 179.0709 -64.4944 -58.5889 62.98 179.4147 179.6802 57.6127 -58.3427 57.5425 -64.525 179.5196 -58.2912 179.6413 63.6859 179.8275 58.8318 -59.8003 58.0342 -62.9615 178.4064 -58.5018 -179.4975 61.8704 179.569 57.4482 -58.2541 -58.245 179.6342 63.9319 57.5027 -64.6182 179.6795 -64.3906 178.8239 56.9866 57.9248 -58.8607 179.302 173.7417 56.9562 -64.881 -59.8536 179.9604 59.7441 62.041 -58.145 -178.3612 178.1946 58.0086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0824064 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,1,2/E:(9,10)/rA:26FFCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.175490 0.000000 4.307870 4.868432 0.000000 5.320144 6.213977 1.531457 0.000000 2.900260 3.700207 1.530268 2.559527 0.000000 6.695093 7.427792 2.559748 1.530278 3.928863 0.000000 2.352851 2.344419 2.524134 3.906218 1.528765 5.083513 0.000000 7.767083 8.722473 3.906332 2.524556 5.081709 1.529397 6.395680 0.000000 1.356033 1.356743 3.876136 5.078827 2.520021 6.404323 1.516195 7.601473 0.000000 9.110840 9.945508 5.079039 3.878227 6.403202 2.520885 7.601953 1.520317 8.903309 0.000000 4.867275 4.978516 1.097175 2.153425 2.159172 2.803976 2.735368 4.224567 4.146326 5.242708 0.000000 4.454091 4.991796 1.097136 2.155791 2.154347 2.762046 2.751289 4.168463 4.162923 5.161120 1.761089 0.000000 5.555447 6.413164 2.156871 1.096996 2.806561 2.158604 4.205230 2.766669 5.217762 4.182063 2.483310 3.059271 0.000000 5.141643 6.386904 2.151998 1.097262 2.758091 2.155128 4.185742 2.720933 5.185252 4.133602 3.054270 2.514956 1.760906 0.000000 2.592809 3.998796 2.159860 2.803125 1.096605 4.210279 2.162852 5.187173 2.762324 6.556195 3.064447 2.494109 3.163895 2.551690 0.000000 3.254783 4.000101 2.159060 2.784163 1.096693 4.228662 2.159616 5.215897 2.747678 6.608903 2.514379 3.060590 2.583546 3.062862 1.764997 0.000000 7.110430 7.548043 2.816518 2.160609 4.251440 1.096555 5.235440 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0.21671 0.41129 -0.18635 -0.11147 0.04971 -0.02011 -0.02030 -0.04953 0.05821 -0.07704 0.09009 0.07179 0.02574 -0.01484 0.00372 0.00048 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 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 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 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 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 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13094 0.86137 1.02301 0.90484 1.40680 1.20594 1.33434 0.50043 0.35794 0.44144 1.13093 0.86136 1.02308 0.90493 1.24339 1.31307 1.39067 0.38298 0.44284 0.47508 1.17426 0.81420 0.72520 0.60372 0.86535 0.89213 0.91649 0.03901 0.15144 0.19238 1.17427 0.81420 0.72527 0.60336 0.86714 0.89302 0.91366 0.04291 0.15558 0.19262 1.17424 0.81424 0.72367 0.60948 0.86084 0.89938 0.92072 0.05494 0.15842 0.19210 1.17427 0.81422 0.72667 0.59621 0.86763 0.89095 0.91434 0.04183 0.14846 0.18918 1.17421 0.81418 0.72910 0.60499 0.86376 0.90455 0.93487 0.04635 0.15909 0.22583 1.17426 0.81426 0.72628 0.58821 0.86441 0.89411 0.91637 0.04525 0.15323 0.18992 1.17457 0.81394 0.79538 0.41713 0.82568 0.70544 0.92833 0.06120 0.04983 0.13881 1.17422 0.81433 0.72665 0.66943 0.89176 0.91298 0.91821 0.16335 0.20897 0.22221 0.51915 0.28567 0.51874 0.27963 0.51915 0.28297 0.51874 0.28579 0.51654 0.24996 0.51881 0.28238 0.51895 0.28484 0.51874 0.28782 0.51329 0.24416 0.51417 0.26187 0.51939 0.27897 0.51947 0.27903 0.52404 0.30089 0.51559 0.27225 0.51618 0.26567 0.51569 0.27238 2.3496 0.5549 1.3074 2.7456 -77.5091 -64.1461 -60.0237 -1.2882 -4.8021 -0.2753 -10.2828 3.0802 7.2026 -1.2882 -4.8021 -0.2753 10.3627 -0.9839 -1.6318 -11.1167 -5.6720 20.4590 -22.8136 -0.7327 0.5779 4.1111 -4618.4315 -225.7569 -126.5138 7.5419 -38.3172 -2.6140 11.6831 9.5029 2.4219 -763.8290 -697.4603 -60.1766 -4.3871 3.6214 1.9875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0824064 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,1,2/E:(9,10)/rA:26FFCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303316 0.000000 4.408558 4.994999 0.000000 5.408308 6.343956 1.545027 0.000000 3.000655 3.810804 1.544835 2.575003 0.000000 6.804445 7.575803 2.580808 1.545241 3.959507 0.000000 2.429437 2.427062 2.567999 3.951624 1.545889 5.148785 0.000000 7.924644 8.908251 3.963851 2.581209 5.156179 1.545842 6.495950 0.000000 1.442987 1.441192 3.919917 5.120003 2.545090 6.464743 1.515841 7.701184 0.000000 9.295720 10.152088 5.157102 3.959996 6.499129 2.576297 7.725064 1.543905 9.025884 0.000000 4.995844 5.107999 1.110115 2.180776 2.183154 2.817103 2.793632 4.255685 4.207904 5.283366 0.000000 4.536938 5.120544 1.109814 2.179627 2.179211 2.803755 2.797623 4.249668 4.206855 5.268262 1.776617 0.000000 5.639153 6.530436 2.180843 1.110267 2.810912 2.179831 4.245015 2.806251 5.248930 4.248622 2.531744 3.095798 0.000000 5.220066 6.528477 2.179667 1.109973 2.794794 2.179357 4.238057 2.811692 5.233901 4.247565 3.095774 2.539230 1.776100 0.000000 2.654353 4.110783 2.181166 2.812591 1.106865 4.248465 2.177003 5.280169 2.774426 6.679176 3.097473 2.529542 3.150441 2.575737 0.000000 3.385561 4.111937 2.178340 2.797943 1.110123 4.246625 2.186668 5.269388 2.788159 6.678529 2.539846 3.093793 2.575728 3.107629 1.777860 0.000000 7.204603 7.655986 2.809287 2.182032 4.254832 1.110330 5.268785 2.179806 6.649813 2.805518 2.588985 3.121490 2.539902 3.096434 4.788754 4.452743 0.000000 6.884136 7.659865 2.813729 2.180950 4.247018 1.110243 5.268715 2.179405 6.641893 2.799240 3.149996 2.579443 3.096077 2.532535 4.432856 4.780961 1.776062 0.000000 2.647367 2.652613 2.817661 4.261360 2.193311 5.286386 1.106018 6.696831 2.137137 7.822610 3.134081 2.591710 4.797849 4.456060 2.541113 3.107683 5.461569 5.171119 0.000000 3.365426 2.631292 2.823770 4.260650 2.192460 5.297588 1.107018 6.700541 2.132407 7.836206 2.593667 3.155567 4.447921 4.790997 3.099309 2.542681 5.182636 5.486598 1.783403 0.000000 7.792635 9.036509 4.248075 2.803503 5.263919 2.178175 6.670154 1.109318 7.772271 2.181692 4.786133 4.444612 3.119958 2.576850 5.152541 5.432307 3.093501 2.535289 6.820569 7.045750 0.000000 8.084066 9.038984 4.249425 2.810264 5.276701 2.178534 6.675549 1.109291 7.785623 2.182025 4.440257 4.781930 2.578164 3.139405 5.468711 5.153828 2.531463 3.093431 7.047382 6.816423 1.774484 0.000000 2.055991 2.059409 4.306467 5.330239 2.857865 6.746074 2.230026 7.875774 1.105638 9.259024 4.514882 4.828504 5.226255 5.483222 3.149260 2.650669 6.890406 7.089823 3.109214 2.579587 7.973325 7.804164 0.000000 9.386870 10.252943 5.315964 4.281174 6.713124 2.843635 7.843670 2.197967 9.189405 1.106458 5.509079 5.192802 4.811652 4.465655 6.829259 7.062768 3.170324 2.613360 7.784465 8.005315 2.547226 3.108312 9.546478 0.000000 10.105247 11.077719 6.096698 4.779192 7.352553 3.539592 8.655358 2.204144 9.896128 1.105519 6.270556 6.259585 4.934931 4.936746 7.458805 7.453161 3.820920 3.816583 8.793923 8.802866 2.529915 2.529466 10.071941 1.787044 0.000000 9.631727 10.254744 5.316604 4.285702 6.723135 2.843376 7.847875 2.198476 9.200616 1.106503 5.208709 5.485307 4.477682 4.814764 7.072495 6.849731 2.619771 3.159803 7.984543 7.802336 3.108482 2.549298 9.404819 1.785587 1.787123 0.000000 5.3037704 0.2824089 0.2746690 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= 128 128 128 128 128 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 3807 LenP2D= 12926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.66D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 127 128 128 128 128 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -513.247374100322 -513.332894813922 -0.085520713601 -513.512551228845 -0.179656414923 -513.512763518531 -0.000212289686 -513.514379120792 -0.001615602262 -513.514401802023 -0.000022681231 -513.514402812870 -0.000001010847 -513.514402560616 0.000000252254 -513.514402614785 -0.000000054169 -513.514402623796 -0.000000009011 -513.514402634472 -0.000000010677 -513.514402634872 -0.000000000399 -513.514402634897 -0.000000000025 -513.514402634894 0.000000000003 -513.514402635 14 5.116835324550e+02 -2.275287481631e+03 7.144052832068e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.24411583e-01 2.18330217e-01 5.14383544e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 9 9 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005363161 -0.056735923 -0.028655553 -0.051178503 0.036671662 -0.012369206 0.002036983 -0.002482585 0.002105561 -0.004226138 0.003168995 -0.002586189 0.002382592 0.003654468 -0.001020586 -0.004054576 -0.008007161 0.003926876 0.002842785 -0.002890836 0.001421459 0.000567197 0.005339203 -0.002209952 0.046992709 0.022831006 0.028362210 0.006254573 -0.002083930 0.000761015 -0.000214713 0.007796486 0.002897385 0.000030777 0.002235139 -0.007820325 0.000445971 -0.002128812 0.007900222 0.000150615 -0.007646281 -0.002772622 -0.000851667 -0.005775687 -0.002511597 0.000598672 -0.002655358 0.008204877 0.001380957 0.007556448 0.002908244 0.000281944 0.002176548 -0.007848033 -0.002552501 0.000664464 -0.006633556 -0.000843142 0.005127317 0.004460475 -0.002445465 -0.007271858 -0.002352317 -0.001123470 -0.002453087 0.007580825 -0.001384915 -0.003357349 0.010274140 0.000694802 0.001840599 -0.006975865 0.007799181 -0.002373066 0.000504607 0.001778494 0.006799597 0.002447907 0.056735923 0.012919662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -513.527332441401 -513.527355293545 -0.000022852144 -513.527354807499 0.000000486046 -513.527355655294 -0.000000847795 -513.527355666266 -0.000000010972 -513.527355669058 -0.000000002792 -513.527355669093 -0.000000000035 -513.527355669096 -0.000000000003 -513.527355669 8 5.108941682598e+02 -2.253226092973e+03 7.039392925429e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 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 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 -24.267169 -24.267048 -10.055784 -9.917008 -9.906738 -9.898423 -9.892785 -9.890496 -9.889743 -9.881115 -1.116245 -1.067704 -0.746799 -0.720278 -0.684216 -0.636209 -0.587169 -0.553097 -0.526532 -0.514960 -0.478414 -0.461562 -0.435694 -0.432102 -0.408462 -0.384019 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 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 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13102 0.86133 1.02514 0.92144 1.39902 1.18649 1.32351 0.50941 0.39147 0.45735 1.13101 0.86132 1.02553 0.92088 1.21768 1.29690 1.39473 0.40665 0.45857 0.49072 1.17431 0.81423 0.72393 0.61908 0.85577 0.88621 0.91067 0.04136 0.14861 0.19145 1.17431 0.81422 0.72386 0.61918 0.85855 0.88595 0.90790 0.04575 0.15420 0.18687 1.17429 0.81426 0.72273 0.62537 0.84889 0.89478 0.91453 0.05492 0.15819 0.17982 1.17432 0.81424 0.72501 0.61183 0.85789 0.88495 0.90696 0.04047 0.15015 0.18636 1.17425 0.81421 0.72914 0.61212 0.85281 0.89995 0.93509 0.03669 0.15418 0.22290 1.17431 0.81428 0.72452 0.60715 0.85269 0.88759 0.90883 0.04626 0.15512 0.18477 1.17480 0.81386 0.79568 0.48265 0.79406 0.67799 0.89808 0.06219 0.05338 0.14355 1.17426 0.81436 0.72494 0.68457 0.88180 0.90524 0.91212 0.16430 0.20932 0.22401 0.51348 0.29485 0.51323 0.28783 0.51343 0.29658 0.51329 0.29279 0.51197 0.25880 0.51311 0.29354 0.51344 0.29836 0.51334 0.29723 0.50806 0.24658 0.50837 0.26841 0.51403 0.28991 0.51412 0.29078 0.51561 0.29092 0.51086 0.27877 0.51129 0.27217 0.51089 0.27938 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F F C C C C C C C C H H H H H H H H H H H H H H H H -0.206168 -0.204023 -0.365624 -0.370790 -0.387771 -0.352172 -0.431337 -0.355526 0.103742 -0.694914 0.191668 0.198940 0.189990 0.193918 0.229231 0.193353 0.188203 0.189425 0.245363 0.223221 0.196060 0.195105 0.193466 0.210368 0.216547 0.209726 0.00000 1.11838128e+00 2.52895103e-01 5.53581854e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8426 0.6428 1.4071 3.2363 -80.2244 -64.4417 -60.0634 -1.3856 -5.3122 -0.5641 -11.9812 3.8014 8.1798 -1.3856 -5.3122 -0.5641 34.7472 -1.1969 -1.5754 -9.3849 -5.1069 20.8056 -22.9871 -0.9472 0.6019 4.8061 -4828.8087 -233.9242 -127.8037 18.4470 -43.2281 2.4542 10.5502 11.4008 0.5550 -797.5084 -721.6183 -61.9385 -9.5787 4.6233 3.6574 0 -513.5273557 8.497E-9 5.485E-5 -8.9077254,2.8262684,6.081457,-1.0301909,-3.9495108,-0.4193714 C01 [X(C8H16F2)] 1.1183813 0.2528951 0.5535819 @ 0.000020734 -0.000014520 0.000004786 0.000185961 -0.000147755 0.000097020 -0.000054858 0.000022654 -0.000023194 0.000030086 -0.000032917 0.000026689 0.000102663 -0.000082714 0.000056842 0.000003903 0.000091793 -0.000046414 -0.000097696 0.000000232 0.000108098 -0.000033065 -0.000069345 0.000036451 -0.000187451 0.000176107 -0.000148654 -0.000039569 0.000038405 -0.000007670 0.000002204 0.000010405 0.000005119 0.000002781 -0.000005622 -0.000014812 -0.000002072 0.000009197 0.000001457 0.000003359 -0.000010405 -0.000004904 0.000000734 -0.000005043 -0.000005422 -0.000004378 0.000019963 -0.000008484 -0.000005485 -0.000015135 0.000007067 -0.000006369 -0.000007059 0.000003812 -0.000001496 -0.000018703 -0.000038346 0.000042257 0.000016961 -0.000039527 0.000015857 0.000019567 -0.000005859 0.000021408 0.000026941 -0.000003995 -0.000013050 -0.000027820 -0.000006353 0.000001064 -0.000001519 -0.000009486 0.000008719 -0.000005210 0.000005640 0.000003758 0.000011541 0.000010140 134.0824064 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,1,2/E:(9,10)/rA:26FFCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000043606 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H16F2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.0824064 0 1 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,1,2/E:(9,10)/rA:26FFCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6534.inp" -scrdir="/scratch/" chk=000043606-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 000043606 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 19 19 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000186 0.000056 0.014689 0.005593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.950023e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 524.8652487170 132 304 132 41 41 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0824064 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,1,2/E:(9,10)/rA:26FFCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303317 0.000000 4.408558 4.995000 0.000000 5.408309 6.343956 1.545026 0.000000 3.000656 3.810804 1.544834 2.575003 0.000000 6.804445 7.575802 2.580807 1.545241 3.959506 0.000000 2.429437 2.427062 2.567999 3.951624 1.545889 5.148785 0.000000 7.924645 8.908252 3.963851 2.581210 5.156178 1.545843 6.495951 0.000000 1.442988 1.441192 3.919918 5.120003 2.545091 6.464742 1.515841 7.701184 0.000000 9.295720 10.152088 5.157102 3.959996 6.499129 2.576297 7.725064 1.543905 9.025884 0.000000 4.995845 5.107999 1.110114 2.180775 2.183154 2.817102 2.793633 4.255685 4.207905 5.283366 0.000000 4.536938 5.120544 1.109815 2.179627 2.179210 2.803755 2.797623 4.249669 4.206855 5.268263 1.776618 0.000000 5.639153 6.530436 2.180843 1.110268 2.810911 2.179831 4.245015 2.806251 5.248930 4.248623 2.531744 3.095798 0.000000 5.220067 6.528477 2.179668 1.109973 2.794794 2.179356 4.238057 2.811692 5.233902 4.247565 3.095774 2.539230 1.776100 0.000000 2.654353 4.110784 2.181166 2.812591 1.106865 4.248464 2.177003 5.280169 2.774427 6.679176 3.097473 2.529541 3.150441 2.575738 0.000000 3.385561 4.111937 2.178339 2.797944 1.110123 4.246625 2.186667 5.269388 2.788158 6.678529 2.539846 3.093793 2.575728 3.107630 1.777860 0.000000 7.204603 7.655986 2.809287 2.182032 4.254831 1.110330 5.268786 2.179807 6.649813 2.805519 2.588985 3.121491 2.539903 3.096434 4.788754 4.452743 0.000000 6.884136 7.659865 2.813729 2.180950 4.247018 1.110243 5.268715 2.179405 6.641894 2.799241 3.149996 2.579443 3.096077 2.532535 4.432856 4.780961 1.776062 0.000000 2.647367 2.652614 2.817661 4.261360 2.193311 5.286385 1.106017 6.696831 2.137137 7.822610 3.134081 2.591710 4.797849 4.456060 2.541113 3.107682 5.461569 5.171119 0.000000 3.365426 2.631292 2.823770 4.260650 2.192460 5.297588 1.107018 6.700541 2.132407 7.836206 2.593667 3.155567 4.447921 4.790997 3.099310 2.542681 5.182636 5.486598 1.783402 0.000000 7.792636 9.036510 4.248075 2.803503 5.263919 2.178176 6.670155 1.109319 7.772271 2.181692 4.786133 4.444613 3.119958 2.576850 5.152541 5.432307 3.093502 2.535290 6.820569 7.045750 0.000000 8.084067 9.038984 4.249424 2.810264 5.276701 2.178534 6.675548 1.109291 7.785623 2.182026 4.440256 4.781930 2.578164 3.139404 5.468711 5.153828 2.531463 3.093432 7.047382 6.816422 1.774484 0.000000 2.055991 2.059409 4.306466 5.330239 2.857866 6.746073 2.230026 7.875774 1.105637 9.259025 4.514882 4.828503 5.226254 5.483222 3.149260 2.650669 6.890406 7.089823 3.109214 2.579587 7.973325 7.804164 0.000000 9.386870 10.252943 5.315964 4.281174 6.713123 2.843635 7.843670 2.197966 9.189405 1.106458 5.509079 5.192802 4.811652 4.465655 6.829259 7.062768 3.170325 2.613359 7.784464 8.005314 2.547226 3.108312 9.546477 0.000000 10.105247 11.077719 6.096697 4.779192 7.352552 3.539593 8.655358 2.204144 9.896128 1.105518 6.270556 6.259585 4.934931 4.936746 7.458805 7.453161 3.820920 3.816583 8.793923 8.802866 2.529914 2.529466 10.071941 1.787044 0.000000 9.631728 10.254745 5.316604 4.285703 6.723135 2.843377 7.847876 2.198476 9.200617 1.106503 5.208709 5.485308 4.477683 4.814765 7.072496 6.849732 2.619772 3.159803 7.984543 7.802337 3.108483 2.549299 9.404819 1.785587 1.787123 0.000000 C8H16F2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0824064 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,1,2/E:(9,10)/rA:26FFCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 5.3037696 0.2824088 0.2746689 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= 4278 NPrTT= 21168 LenC2= 3807 LenP2D= 12926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.66D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 127 128 128 128 128 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -513.273962784630 -513.346188553935 -0.072225769305 -513.521168750522 -0.174980196587 -513.524450852273 -0.003282101752 -513.527247293632 -0.002796441358 -513.527293573230 -0.000046279598 -513.527295157713 -0.000001584483 -513.527356778254 -0.000061620542 -513.527356808461 -0.000000030207 -513.527356840125 -0.000000031664 -513.527356847662 -0.000000007536 -513.527356849313 -0.000000001651 -513.527356849342 -0.000000000030 -513.527356849345 -0.000000000002 -513.527356849 14 5.108941671112e+02 -2.253226036818e+03 7.039392641405e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 402653184 MDV= 364049472 LenX= 364049472 LenY= 364031607 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714919. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.61D-15 1.23D-09 XBig12= 7.27D+01 2.33D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.61D-15 1.23D-09 XBig12= 5.74D+00 5.16D-01. 78 vectors produced by pass 2 Test12= 4.61D-15 1.23D-09 XBig12= 3.18D-02 2.82D-02. 76 vectors produced by pass 3 Test12= 4.61D-15 1.23D-09 XBig12= 5.19D-06 3.77D-04. 31 vectors produced by pass 4 Test12= 4.61D-15 1.23D-09 XBig12= 3.14D-10 1.88D-06. 3 vectors produced by pass 5 Test12= 4.61D-15 1.23D-09 XBig12= 1.82D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 344 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.208 -1.498 78.695 0.625 0.778 74.431 133.189 -3.422 132.195 -1.153 -2.725 126.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT611.200S 2017-05-10T12:32:39.000+02:00 -24.26717 -24.26705 -10.05578 -9.91701 -9.90674 -9.89842 -9.89278 -9.89050 -9.88974 -9.88111 -1.11624 -1.06770 -0.74680 -0.72028 -0.68422 -0.63621 -0.58717 -0.55310 -0.52653 -0.51496 -0.47841 -0.46156 -0.43569 -0.43210 -0.40846 -0.38402 -0.37513 -0.36642 -0.34977 -0.33949 -0.33398 -0.33092 -0.32854 -0.31841 -0.30524 -0.30157 -0.29283 -0.28646 -0.28429 -0.27676 -0.26886 0.03363 0.04952 0.07688 0.08592 0.09161 0.09518 0.10900 0.11679 0.13423 0.14583 0.14857 0.15116 0.15973 0.16673 0.17419 0.17727 0.18699 0.19220 0.19534 0.20428 0.21629 0.22229 0.23615 0.23745 0.24737 0.25682 0.27696 0.28954 0.29810 0.29995 0.30738 0.30816 0.31050 0.34391 0.34890 0.35441 0.36277 0.36703 0.40096 0.41219 0.43999 0.44925 0.47720 0.48290 0.49014 0.50847 0.52535 0.55905 0.67646 0.73625 0.78998 0.83039 0.84270 0.87330 0.91450 0.94083 0.94752 0.95805 0.97374 0.97651 0.98747 1.00019 1.00454 1.02667 1.06470 1.08025 1.08328 1.09403 1.10789 1.12899 1.14978 1.15818 1.16425 1.17366 1.19770 1.26826 1.28203 1.37993 1.50962 1.76943 1.99700 22.38672 22.49958 22.55931 22.59713 22.62714 22.65221 22.67034 22.68104 52.91424 52.99689 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F F C C C C C C C C H H H H H H H H H H H H H H H H -0.206168 -0.204023 -0.365625 -0.370786 -0.387771 -0.352176 -0.431334 -0.355516 0.103743 -0.694918 0.191667 0.198939 0.189989 0.193917 0.229231 0.193353 0.188203 0.189425 0.245361 0.223220 0.196057 0.195103 0.193464 0.210369 0.216548 0.209726 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 F F C C C C C C C C -0.206168 -0.204023 0.024982 0.013120 0.034812 0.025453 0.037247 0.035644 0.297207 -0.058275 0.00000 -1.11576935e+00 -2.50167483e-01 5.60054571e-01 1.11208426e+02 -1.49782353e+00 7.86954433e+01 6.24641374e-01 7.78018320e-01 7.44309428e+01 -19.4683 -0.0012 -0.0009 0.0004 6.5482 17.7457 30.0167 46.2070 58.8849 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3431 45.9560 58.8320 82.7485 98.0181 135.9067 144.3979 149.3154 219.2546 228.5703 262.8402 383.3360 391.5520 466.7402 475.1491 531.2081 722.7402 732.8982 762.0290 812.0569 870.2901 888.2174 933.1581 950.3172 995.7359 1005.4231 1034.0614 1048.3130 1079.3325 1081.6908 1087.9206 1120.9280 1158.3015 1192.1302 1222.5246 1233.5241 1265.0714 1271.1722 1283.9978 1295.8034 1297.3605 1301.7460 1324.0440 1340.4310 1354.6551 1360.2880 1374.3414 1387.7072 1449.7523 1462.5362 1463.1690 1469.1805 1476.5293 1476.6505 1484.3889 1488.9285 2952.0108 2954.1250 2960.2315 2967.7975 2971.8441 2972.3900 2987.3370 2998.7348 3003.0561 3015.4475 3031.8115 3042.9340 3051.8748 3068.5707 3072.1974 3075.8269 2.9866 2.6631 4.4348 2.8866 1.8727 2.3173 2.2362 3.0660 5.2473 1.1220 3.5817 3.2396 4.8436 4.4100 3.0898 3.6709 1.0625 1.0940 1.2066 1.5024 1.6988 1.9248 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