Gaussian 09 GINC-KIMIK2035 CBGUSER 000138396 EM64L-G09RevD.01 12-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 96.0856 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3/rA:22CCC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1116.inp" -scrdir="/scratch/" chk=000138396.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 2 3 9 10 4 11 12 5 13 6 14 7 15 8 16 17 18 19 20 21 22 1.5323 1.5028 1.0974 1.0966 1.5028 1.0965 1.0976 1.3408 1.0874 1.3409 1.0873 1.4927 1.0867 1.4927 1.0867 1.0942 1.0942 1.0945 1.0943 1.0946 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 1 1 1 4 4 11 1 1 5 2 2 6 3 3 7 4 4 8 5 5 5 17 17 18 6 6 6 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 9 10 9 10 10 4 11 12 11 12 12 5 13 13 6 14 14 7 15 15 8 16 16 17 18 19 18 19 19 20 21 22 21 22 22 112.5702 109.568 108.7661 110.8064 108.3273 106.5963 112.5709 108.8927 109.551 108.3629 110.7555 106.5003 123.7667 116.7874 119.4397 123.7738 116.7439 119.4798 123.8147 119.6189 116.5655 123.8176 119.6201 116.5617 109.9044 109.8818 112.303 108.3317 108.1659 108.1492 109.8857 112.3017 109.9068 108.1466 108.3327 108.1624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 9 9 9 10 10 10 2 2 9 9 10 10 1 1 11 11 12 12 1 1 13 13 2 2 14 14 3 3 3 15 15 15 4 4 4 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 11 12 4 11 12 4 11 12 5 13 5 13 5 13 6 14 6 14 6 14 7 15 7 15 8 16 8 16 17 18 19 17 18 19 20 21 22 20 21 22 60.5789 -179.2326 -63.1227 -63.2005 56.988 173.0979 -179.3635 -59.175 56.9349 -123.8139 57.1007 -0.7241 -179.8094 115.8754 -63.2099 -120.0858 60.4981 119.4206 -59.9955 2.9445 -176.4715 -179.9305 0.4431 -0.8681 179.5056 -179.9605 0.3133 -0.5595 179.7142 120.5538 -120.3261 0.0955 -59.8094 59.3107 179.7323 -120.3407 0.0794 120.534 59.3932 179.8133 -59.732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14406 LenC2= 2836 LenP2D= 10020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.31D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00287 0.00726 0.00858 0.00864 0.01608 0.01620 0.01685 0.01687 0.02837 0.02886 0.04015 0.04027 0.05453 0.05510 0.07189 0.07192 0.07262 0.07279 0.09475 0.09530 0.12941 0.12949 0.15799 0.15990 0.16000 0.16000 0.16000 0.16000 0.16004 0.16017 0.16084 0.16234 0.21844 0.21957 0.21995 0.22000 0.22007 0.22718 0.28743 0.32083 0.32241 0.33155 0.33961 0.34025 0.34045 0.34143 0.34286 0.34292 0.34325 0.34326 0.34441 0.34724 0.35105 0.35120 0.35194 0.35199 0.36262 0.57007 0.60110 RFO step: Lambda=-6.71430351D-09. 1 2 0.00058182 0.00000022 0.00000019 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.95109 2.86209 2.09402 2.09886 2.86211 2.09889 2.09403 2.56684 2.08360 2.56683 2.08361 2.85912 2.08201 2.85912 2.08201 2.09359 2.09344 2.08742 2.09346 2.08743 2.09357 1.98172 1.91009 1.87989 1.91569 1.91056 1.86179 1.98170 1.87984 1.91022 1.91052 1.91573 1.86173 2.18743 2.02253 2.07323 2.18750 2.02250 2.07319 2.18593 2.06790 2.02935 2.18590 2.06792 2.02935 1.94311 1.94016 1.94395 1.86265 1.88548 1.88521 1.94011 1.94397 1.94316 1.88517 1.86265 1.88550 1.18113 -2.98363 -0.96604 -0.96592 1.15251 -3.11310 -2.98352 -0.86509 1.15249 -2.16017 0.98035 -0.01619 3.12432 2.02173 -1.12094 -2.16233 0.97839 2.01968 -1.12279 -0.01818 3.12254 -3.13704 0.00852 0.00566 -3.13196 -3.13690 0.00868 0.00558 -3.13202 2.10329 -2.10568 -0.00238 -1.04219 1.03202 3.13532 -2.10339 -0.00015 2.10559 1.03429 3.13753 -1.03992 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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 -0.00011 -0.00001 -0.00002 0.00003 0.00000 0.00004 -0.00002 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00007 0.00002 -0.00008 0.00000 -0.00005 0.00003 0.00009 -0.00007 0.00003 -0.00006 -0.00001 0.00002 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00022 -0.00029 -0.00030 -0.00029 -0.00036 -0.00036 -0.00030 -0.00037 -0.00037 0.00015 0.00011 0.00022 0.00019 0.00023 0.00020 -0.00059 -0.00053 -0.00051 -0.00045 -0.00049 -0.00043 -0.00003 -0.00006 0.00001 -0.00003 0.00011 0.00005 0.00005 0.00000 -0.00005 -0.00004 -0.00005 -0.00002 -0.00001 -0.00002 -0.00016 -0.00017 -0.00017 -0.00011 -0.00012 -0.00012 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00006 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00003 0.00006 0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00007 -0.00004 -0.00002 -0.00007 -0.00005 -0.00010 -0.00001 -0.00006 0.00005 0.00008 0.00002 0.00005 -0.00003 0.00006 0.00002 0.00011 0.00008 0.00008 0.00007 0.00005 0.00005 0.00005 -0.00024 -0.00021 -0.00023 -0.00032 -0.00030 -0.00032 -0.00013 0.00000 -0.00001 0.00004 0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00001 -0.00008 -0.00001 -0.00003 0.00001 0.00015 -0.00008 0.00001 -0.00007 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00003 0.00002 0.00001 -0.00004 -0.00003 0.00003 0.00002 0.00002 -0.00024 -0.00029 -0.00033 -0.00030 -0.00035 -0.00039 -0.00027 -0.00031 -0.00036 0.00011 0.00011 0.00018 0.00018 0.00016 0.00016 -0.00061 -0.00060 -0.00056 -0.00055 -0.00050 -0.00050 0.00003 0.00002 0.00003 0.00002 0.00008 0.00011 0.00007 0.00011 0.00003 0.00004 0.00002 0.00004 0.00004 0.00003 -0.00040 -0.00038 -0.00041 -0.00044 -0.00042 -0.00044 2.95096 2.86210 2.09401 2.09890 2.86212 2.09893 2.09402 2.56682 2.08361 2.56681 2.08362 2.85915 2.08202 2.85915 2.08201 2.09358 2.09345 2.08742 2.09346 2.08743 2.09356 1.98183 1.91009 1.87981 1.91568 1.91053 1.86179 1.98185 1.87976 1.91023 1.91045 1.91571 1.86173 2.18744 2.02250 2.07325 2.18750 2.02248 2.07321 2.18590 2.06793 2.02935 2.18586 2.06796 2.02935 1.94310 1.94015 1.94391 1.86267 1.88551 1.88523 1.94012 1.94393 1.94313 1.88520 1.86267 1.88552 1.18089 -2.98391 -0.96638 -0.96622 1.15216 -3.11349 -2.98379 -0.86540 1.15213 -2.16005 0.98046 -0.01601 3.12450 2.02189 -1.12078 -2.16294 0.97779 2.01912 -1.12334 -0.01868 3.12204 -3.13701 0.00854 0.00569 -3.13194 -3.13683 0.00879 0.00565 -3.13191 2.10332 -2.10565 -0.00236 -1.04216 1.03206 3.13535 -2.10379 -0.00053 2.10518 1.03386 3.13711 -1.04036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.002256 0.000582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.231058e-08 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 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 2 3 9 10 4 11 12 5 13 6 14 7 15 8 16 17 18 19 20 21 22 1.5617 1.5146 1.1081 1.1107 1.5146 1.1107 1.1081 1.3583 1.1026 1.3583 1.1026 1.513 1.1018 1.513 1.1018 1.1079 1.1078 1.1046 1.1078 1.1046 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 9 1 1 1 4 4 11 1 1 5 2 2 6 3 3 7 4 4 8 5 5 5 17 17 18 6 6 6 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 9 10 9 10 10 4 11 12 11 12 12 5 13 13 6 14 14 7 15 15 8 16 16 17 18 19 18 19 19 20 21 22 21 22 22 113.5442 109.4403 107.7098 109.7611 109.4672 106.6725 113.5428 107.7071 109.4476 109.4646 109.7633 106.6694 125.3303 115.8825 118.7872 125.3345 115.8805 118.785 125.2448 118.4817 116.2731 125.243 118.4832 116.2734 111.3322 111.1631 111.3802 106.7222 108.0301 108.0146 111.16 111.3815 111.3351 108.0125 106.7221 108.031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 9 9 9 10 10 10 2 2 9 9 10 10 1 1 11 11 12 12 1 1 13 13 2 2 14 14 3 3 3 15 15 15 4 4 4 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 4 11 12 4 11 12 4 11 12 5 13 5 13 5 13 6 14 6 14 6 14 7 15 7 15 8 16 8 16 17 18 19 17 18 19 20 21 22 20 21 67.6739 -170.9491 -55.3503 -55.343 66.0339 -178.3672 -170.9432 -49.5662 66.0326 -123.7684 56.1697 -0.9279 179.0103 115.8367 -64.2252 -123.8923 56.0578 115.719 -64.3309 -1.0417 178.9085 -179.7391 0.4883 0.3244 -179.4482 -179.7314 0.4973 0.3198 -179.4515 120.5096 -120.6467 -0.1363 -59.7133 59.1304 179.6408 -120.5152 -0.0086 120.6414 59.2606 179.7672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3/rA:22CCC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.532285 0.000000 1.502816 2.524680 0.000000 2.524668 1.502789 3.028790 0.000000 2.509243 3.611623 1.340847 3.739211 0.000000 3.587531 2.509347 3.690215 1.340898 4.353244 0.000000 3.903710 4.873170 2.500778 4.844584 1.492741 5.138578 0.000000 4.855112 3.903726 4.806446 2.500789 5.156455 1.492665 5.730317 0.000000 1.097379 2.162982 2.152742 2.799048 2.639407 4.032256 4.131627 5.108739 0.000000 1.096624 2.152122 2.120724 3.456331 3.172078 4.473794 4.475771 5.829475 1.759056 0.000000 2.153697 1.096546 3.457354 2.121100 4.493613 3.192512 5.844910 4.490578 2.461931 2.463468 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.17426 0.81421 0.72912 0.62794 0.86661 0.90104 0.91723 0.09419 0.15434 0.19201 1.17426 0.81421 0.72886 0.62932 0.86671 0.90138 0.91683 0.09404 0.15769 0.19180 1.17445 0.81412 0.75914 0.43850 0.81351 0.86176 0.91827 0.16599 0.06967 0.12025 1.17445 0.81412 0.75884 0.43880 0.80922 0.86440 0.92005 0.17470 0.06516 0.11951 1.17444 0.81417 0.75845 0.45124 0.81338 0.86069 0.92251 0.17564 0.08859 0.12487 1.17444 0.81417 0.75871 0.45004 0.80872 0.86316 0.92429 0.17963 0.08435 0.12282 1.17419 0.81434 0.72943 0.68975 0.91769 0.90186 0.92320 0.19878 0.16961 0.21792 1.17419 0.81434 0.72939 0.69023 0.91692 0.90269 0.92309 0.19739 0.17120 0.21783 0.51808 0.27537 0.51699 0.27353 0.51716 0.27391 0.51808 0.27573 0.52197 0.25298 0.52204 0.25203 0.52253 0.25348 0.52253 0.25363 0.51291 0.26669 0.51284 0.26498 0.51462 0.26336 0.51279 0.26509 0.51456 0.26332 0.51288 0.26666 -0.0074 -0.1034 -0.0027 0.1037 -52.4354 -49.6058 -47.7967 -0.0121 0.6458 -0.1058 -2.4895 0.3402 2.1493 -0.0121 0.6458 -0.1058 -0.4850 8.8305 -0.0434 0.0849 -7.3557 -0.4852 0.1505 2.7126 -0.0234 -0.6523 -1348.6032 -581.2344 -124.2477 -0.5050 15.1593 0.1855 0.3517 1.5110 -0.1093 -326.7208 -239.4816 -120.6450 -0.3745 0.8908 -0.0043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3/rA:22CCC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.561652 0.000000 1.514554 2.573368 0.000000 2.573356 1.514564 3.173786 0.000000 2.553088 3.686499 1.358315 3.903505 0.000000 3.687289 2.553138 3.905101 1.358307 4.562956 0.000000 3.970165 4.973093 2.550690 5.066050 1.512982 5.427905 0.000000 4.973671 3.970186 5.067338 2.550664 5.427367 1.512983 6.115842 0.000000 1.108108 2.195121 2.157924 2.792502 2.675557 4.054620 4.188211 5.135525 0.000000 1.110670 2.174302 2.156081 3.495899 3.235124 4.591910 4.562605 5.960813 1.779802 0.000000 2.174275 1.110683 3.495896 2.156067 4.591317 3.234479 5.960374 4.562074 2.541311 2.406755 0.000000 2.195217 1.108112 2.792692 2.157962 4.054107 2.675697 5.135218 4.188348 3.107041 2.541444 1.779779 0.000000 2.228795 2.883581 1.102593 3.578320 2.122064 4.026148 2.775480 5.261348 3.124041 2.602930 3.848473 2.656538 0.000000 2.882737 2.228785 3.576915 1.102599 4.022751 2.122040 5.258159 2.775401 2.655425 3.847896 2.603547 3.124052 4.233646 0.000000 2.772490 3.963071 2.118065 4.036814 1.101752 4.861318 2.231302 5.586213 2.429142 3.491771 4.721378 4.580734 3.094153 3.852893 0.000000 3.964480 2.772599 4.039673 2.118073 4.862919 1.101751 5.588637 2.231305 4.581781 4.722499 3.490744 2.429367 3.857808 3.094147 5.371655 0.000000 4.606133 5.799886 3.278281 6.008652 2.176241 6.476880 1.107878 7.171357 4.714793 5.037036 6.713213 6.003998 3.550163 6.119633 2.605834 6.658410 0.000000 4.606392 5.423148 3.277013 5.203452 2.174064 5.397984 1.107803 5.815341 4.709394 5.359688 6.441569 5.640090 3.547422 5.296815 2.599791 5.649586 1.777890 0.000000 4.214887 5.059781 2.700728 5.259984 2.174356 5.454311 1.104616 6.231197 4.689471 4.709004 6.091828 4.979172 2.462342 5.663242 3.137281 5.394587 1.790287 1.790050 0.000000 5.423227 4.605931 5.204235 3.276270 5.396841 2.174032 5.814774 1.107811 5.639875 6.441619 5.358832 4.709142 5.299650 3.546139 5.646502 2.600518 6.884699 5.374799 5.866004 0.000000 5.060353 4.214883 5.261281 2.700715 5.453840 2.174378 6.231270 1.104620 4.979492 6.092214 4.708391 4.689576 5.666267 2.462267 5.392133 3.137303 7.218107 5.866625 6.533920 1.790037 0.000000 5.800790 4.606666 6.010099 3.278975 6.476457 2.176271 7.171350 1.107867 6.004652 6.713973 5.037070 4.715359 6.122970 3.551288 6.656167 2.605109 8.239465 6.885184 7.218012 1.777887 1.790293 0.000000 2.5319800 0.9607040 0.7459698 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= 106 106 106 106 106 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14406 LenC2= 2815 LenP2D= 9912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.48D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -312.511991868123 -312.597985984305 -0.085994116182 -312.750105050787 -0.152119066482 -312.746920136153 0.003184914634 -312.752105507905 -0.005185371752 -312.752209728332 -0.000104220427 -312.752211549263 -0.000001820931 -312.752389400695 -0.000177851432 -312.752389761976 -0.000000361281 -312.752389724840 0.000000037136 -312.752389817527 -0.000000092687 -312.752389821462 -0.000000003936 -312.752389821553 -0.000000000091 -312.752389821601 -0.000000000048 -312.752389821601 0.000000000000 -312.752389822 15 3.114123942198e+02 -1.425694170779e+03 4.511878849085e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18344999. IVT= 54882 IEndB= 54882 NGot= 939524096 MDV= 922143774 LenX= 922143774 LenY= 922131669 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.89746649e-03 -4.06940752e-02 -1.04889377e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004930068 0.001010661 0.002178028 0.005353348 0.001065016 -0.001903239 0.004063354 0.010788122 -0.004633405 -0.004107891 0.010943956 0.004536808 -0.003502132 -0.006091735 0.002378829 0.003699951 -0.005973800 -0.002472579 -0.001922172 -0.001707925 -0.000896901 0.001667963 -0.001968677 0.000864011 -0.001894519 -0.001381177 -0.006204352 -0.002411000 0.009128210 0.002334159 0.002246309 0.009046742 -0.002353927 0.001640089 -0.001531489 0.006184201 0.001556315 -0.001403521 0.009028259 -0.001034420 -0.001210566 -0.009104681 0.000184090 0.001712545 -0.009115291 -0.000481653 0.001541330 0.009154746 -0.008911998 -0.003259480 -0.001544625 0.000060943 -0.008886931 -0.002996677 0.001062646 0.000162851 0.006021938 -0.000323125 -0.008950703 0.002637861 -0.000746737 0.000389980 -0.005974633 0.008730704 -0.003423407 0.001881469 0.010943956 0.004848294 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -312.757258316150 -312.757276834011 -0.000018517861 -312.757276806988 0.000000027022 -312.757276872752 -0.000000065764 -312.757276884248 -0.000000011496 -312.757276884845 -0.000000000597 -312.757276884873 -0.000000000028 -312.757276884884 -0.000000000011 -312.757276885 8 3.109211209063e+02 -1.410864939400e+03 4.440490806560e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18342156. IVT= 54882 IEndB= 54882 NGot= 939524096 MDV= 922143774 LenX= 922143774 LenY= 922131669 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= 5886 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 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 -9.892354 -9.892286 -9.890745 -9.890737 -9.887730 -9.887718 -9.883249 -9.883247 -0.728582 -0.703513 -0.672226 -0.625198 -0.584339 -0.531902 -0.484947 -0.479390 -0.403529 -0.401230 -0.373738 -0.365927 -0.361772 -0.354458 -0.349153 -0.333440 -0.309918 -0.302669 -0.299966 -0.283161 -0.280834 -0.202942 -0.199164 -0.006771 -0.001873 0.090998 0.107998 0.116686 0.123748 0.128559 0.136599 0.137856 0.150662 0.155910 0.163790 0.170468 0.173483 0.185252 0.190474 0.199501 0.200156 0.213756 0.249974 0.259463 0.260394 0.268333 0.274266 0.289815 0.291907 0.306766 0.309807 0.331339 0.344185 0.344721 0.351755 0.374564 0.397461 0.398467 0.412980 0.418031 0.447830 0.476371 0.479087 0.498146 0.502390 0.574581 0.595435 0.607306 0.617880 0.669765 0.687344 0.820450 0.858438 0.881307 0.917977 0.920540 0.968346 1.001144 1.050473 1.054828 1.066859 1.077399 1.078343 1.104883 1.110591 1.134104 1.257797 1.285018 1.304048 1.335619 1.347368 1.378635 22.376635 22.428331 22.571199 22.614090 22.626562 22.669636 22.723635 22.731957 15.959001 15.957343 15.957366 15.957479 15.956482 15.957707 15.957134 15.957263 1.413752 1.491893 1.409148 1.432887 1.484800 1.482645 1.080546 1.220501 1.034032 1.009390 1.118095 1.204610 1.003003 0.942099 1.016859 1.075381 1.215289 1.253979 1.171862 1.112160 1.305001 1.171021 1.151832 1.349447 1.358626 0.944672 1.056909 1.045846 1.064631 0.944299 1.189429 0.809849 1.207309 1.003856 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17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.17431 0.81424 0.72720 0.64717 0.85433 0.89610 0.90897 0.09675 0.15680 0.18256 1.17431 0.81424 0.72720 0.64715 0.85450 0.89630 0.90860 0.09726 0.15669 0.18207 1.17449 0.81415 0.75880 0.44860 0.81051 0.85093 0.91147 0.16254 0.07691 0.11632 1.17449 0.81415 0.75881 0.44860 0.80953 0.85212 0.91126 0.16410 0.07501 0.11652 1.17448 0.81420 0.75748 0.47168 0.80914 0.84732 0.91551 0.16905 0.09740 0.11848 1.17448 0.81420 0.75747 0.47172 0.80818 0.84853 0.91529 0.17079 0.09564 0.11855 1.17423 0.81438 0.72720 0.70433 0.90674 0.89526 0.91641 0.19736 0.17725 0.21928 1.17423 0.81438 0.72720 0.70432 0.90699 0.89538 0.91604 0.19782 0.17746 0.21862 0.51334 0.28472 0.51106 0.28642 0.51106 0.28641 0.51333 0.28470 0.51566 0.27127 0.51565 0.27133 0.51606 0.27225 0.51606 0.27224 0.50760 0.27318 0.50758 0.27132 0.51050 0.26878 0.50757 0.27130 0.51050 0.26879 0.50761 0.27319 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 C C C C C C C C H H H H H H H H H H H H H H -0.458424 -0.458303 -0.124724 -0.124589 -0.174753 -0.174853 -0.732440 -0.732432 0.201943 0.202514 0.202537 0.201971 0.213077 0.213019 0.211691 0.211702 0.219220 0.221100 0.220715 0.221124 0.220707 0.219196 0.00000 -1.63987077e-04 -4.95110902e-02 -1.96599766e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 -0.1258 -0.0005 0.1258 -52.1525 -49.4689 -48.1191 0.0088 0.4302 -0.0049 -2.2390 0.4446 1.7944 0.0088 0.4302 -0.0049 -0.0444 8.5896 -0.0665 0.1478 -10.6138 -0.0813 0.0239 2.6505 -0.0134 -0.8839 -1499.3434 -562.3213 -127.1889 1.7586 20.0617 1.8662 -1.0562 6.2435 -1.2342 -346.4163 -266.3900 -121.5982 -0.4587 3.6290 0.5869 0 -312.7572769 6.435E-9 8.82E-6 -1.6646308,0.3305726,1.3340581,0.0065632,0.3198139,-0.0036415 C01 [X(C8H14)] -0.000164 -0.0495111 -0.0001966 @ 0.000031358 -0.000010441 0.000011403 -0.000033949 -0.000014518 -0.000011800 -0.000014268 -0.000007978 -0.000012715 0.000021055 -0.000001075 0.000008178 0.000009824 0.000013692 -0.000000626 -0.000006394 0.000016192 0.000002538 -0.000009997 -0.000007521 0.000003071 0.000006125 -0.000010594 -0.000002039 0.000002244 -0.000000421 0.000000670 -0.000001473 0.000010211 0.000005488 0.000002169 0.000008344 -0.000006772 -0.000002992 -0.000000267 -0.000000333 0.000000759 0.000001645 0.000002132 -0.000002109 -0.000001385 -0.000001368 0.000000261 -0.000001877 -0.000004938 -0.000005244 -0.000004352 0.000005305 0.000002024 0.000001237 -0.000005657 0.000002306 -0.000000469 -0.000003272 0.000001664 0.000003762 -0.000001224 0.000001127 -0.000000365 0.000006332 -0.000003119 0.000002043 0.000001761 -0.000001373 0.000004135 0.000003865 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3/rA:22CCC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000138396 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3/rA:22CCC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27262.inp" -scrdir="/scratch/" chk=000138396-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 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 (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| 0.000037 0.000010 0.006583 0.002494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.212732e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 343.1374689406 108 248 108 31 31 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3/rA:22CCC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.561653 0.000000 1.514553 2.573368 0.000000 2.573356 1.514563 3.173786 0.000000 2.553087 3.686499 1.358316 3.903504 0.000000 3.687289 2.553138 3.905102 1.358308 4.562956 0.000000 3.970164 4.973092 2.550690 5.066050 1.512982 5.427906 0.000000 4.973671 3.970186 5.067338 2.550664 5.427367 1.512983 6.115842 0.000000 1.108108 2.195121 2.157924 2.792502 2.675558 4.054621 4.188211 5.135525 0.000000 1.110671 2.174302 2.156081 3.495898 3.235125 4.591911 4.562605 5.960812 1.779802 0.000000 2.174275 1.110683 3.495896 2.156067 4.591317 3.234479 5.960373 4.562074 2.541311 2.406754 0.000000 2.195217 1.108111 2.792692 2.157962 4.054107 2.675698 5.135217 4.188347 3.107041 2.541444 1.779779 0.000000 2.228795 2.883581 1.102592 3.578319 2.122064 4.026149 2.775479 5.261348 3.124041 2.602931 3.848473 2.656538 0.000000 2.882738 2.228785 3.576916 1.102600 4.022752 2.122040 5.258159 2.775401 2.655425 3.847896 2.603547 3.124051 4.233646 0.000000 2.772490 3.963071 2.118065 4.036813 1.101752 4.861318 2.231302 5.586213 2.429142 3.491771 4.721377 4.580734 3.094152 3.852893 0.000000 3.964480 2.772599 4.039673 2.118073 4.862919 1.101750 5.588637 2.231305 4.581781 4.722499 3.490744 2.429367 3.857809 3.094147 5.371655 0.000000 4.606132 5.799886 3.278281 6.008651 2.176241 6.476880 1.107878 7.171357 4.714793 5.037037 6.713213 6.003997 3.550163 6.119634 2.605834 6.658410 0.000000 4.606392 5.423148 3.277013 5.203452 2.174064 5.397984 1.107803 5.815341 4.709394 5.359688 6.441568 5.640090 3.547422 5.296815 2.599790 5.649586 1.777889 0.000000 4.214886 5.059781 2.700728 5.259984 2.174356 5.454311 1.104616 6.231197 4.689471 4.709004 6.091828 4.979172 2.462341 5.663242 3.137281 5.394587 1.790287 1.790051 0.000000 5.423226 4.605930 5.204235 3.276269 5.396840 2.174032 5.814774 1.107811 5.639874 6.441618 5.358832 4.709142 5.299650 3.546139 5.646501 2.600518 6.884698 5.374799 5.866003 0.000000 5.060352 4.214883 5.261281 2.700715 5.453840 2.174377 6.231269 1.104621 4.979492 6.092214 4.708391 4.689576 5.666267 2.462266 5.392132 3.137303 7.218107 5.866625 6.533920 1.790037 0.000000 5.800790 4.606665 6.010099 3.278975 6.476456 2.176270 7.171350 1.107867 6.004651 6.713973 5.037070 4.715358 6.122970 3.551288 6.656166 2.605108 8.239464 6.885184 7.218011 1.777887 1.790293 0.000000 C8H14 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 96.0856 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3/rA:22CCC3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.5319804 0.9607039 0.7459698 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= 2926 NPrTT= 14406 LenC2= 2815 LenP2D= 9912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.48D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -312.536515711630 -312.614784781440 -0.078269069810 -312.755499299340 -0.140714517900 -312.752141993369 0.003357305971 -312.757079079362 -0.004937085993 -312.757204174011 -0.000125094649 -312.757205345451 -0.000001171439 -312.757279072162 -0.000073726711 -312.757279438296 -0.000000366134 -312.757279432351 0.000000005945 -312.757279453597 -0.000000021246 -312.757279457886 -0.000000004289 -312.757279458030 -0.000000000144 -312.757279458035 -0.000000000005 -312.757279458 14 3.109210934291e+02 -1.410864895089e+03 4.440490532613e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18342340. IVT= 55066 IEndB= 55066 NGot= 939524096 MDV= 922143590 LenX= 922143590 LenY= 922131485 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18341023. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.46D-15 1.45D-09 XBig12= 1.26D+02 6.46D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.46D-15 1.45D-09 XBig12= 3.71D+01 1.82D+00. 66 vectors produced by pass 2 Test12= 3.46D-15 1.45D-09 XBig12= 6.09D-02 3.44D-02. 66 vectors produced by pass 3 Test12= 3.46D-15 1.45D-09 XBig12= 5.43D-06 4.31D-04. 24 vectors produced by pass 4 Test12= 3.46D-15 1.45D-09 XBig12= 1.72D-10 1.89D-06. 3 vectors produced by pass 5 Test12= 3.46D-15 1.45D-09 XBig12= 2.41D-15 7.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 291 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.678 -0.003 94.664 7.339 0.010 74.683 129.517 -0.009 158.266 23.419 0.031 135.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT471.400S 2017-07-12T15:28:29.000+02:00 -9.89235 -9.89229 -9.89075 -9.89074 -9.88773 -9.88772 -9.88325 -9.88325 -0.72858 -0.70351 -0.67223 -0.62520 -0.58434 -0.53190 -0.48495 -0.47939 -0.40353 -0.40123 -0.37374 -0.36593 -0.36177 -0.35446 -0.34915 -0.33344 -0.30992 -0.30267 -0.29997 -0.28316 -0.28083 -0.20294 -0.19917 -0.00677 -0.00187 0.09100 0.10800 0.11668 0.12375 0.12856 0.13660 0.13785 0.15066 0.15591 0.16379 0.17047 0.17348 0.18525 0.19047 0.19950 0.20016 0.21375 0.24997 0.25946 0.26039 0.26833 0.27426 0.28981 0.29191 0.30676 0.30980 0.33133 0.34418 0.34472 0.35175 0.37456 0.39746 0.39847 0.41297 0.41803 0.44782 0.47637 0.47908 0.49814 0.50239 0.57458 0.59543 0.60730 0.61788 0.66977 0.68734 0.82045 0.85844 0.88131 0.91798 0.92054 0.96835 1.00114 1.05047 1.05483 1.06686 1.07740 1.07834 1.10488 1.11059 1.13410 1.25780 1.28502 1.30405 1.33562 1.34737 1.37863 22.37663 22.42833 22.57120 22.61409 22.62656 22.66964 22.72363 22.73195 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 C C C C C C C C H H H H H H H H H H H H H H -0.458417 -0.458302 -0.124737 -0.124603 -0.174751 -0.174851 -0.732440 -0.732433 0.201946 0.202513 0.202537 0.201971 0.213081 0.213025 0.211693 0.211706 0.219219 0.221101 0.220715 0.221125 0.220707 0.219195 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C -0.053959 -0.053793 0.088344 0.088421 0.036942 0.036854 -0.071404 -0.071406 0.00000 2.84646807e-05 -4.95018621e-02 5.75390861e-05 9.26775974e+01 -2.69795343e-03 9.46643089e+01 7.33894136e+00 9.94143511e-03 7.46826639e+01 -10.7121 -0.0008 -0.0005 -0.0002 5.4278 11.6028 39.0416 70.7730 76.3519 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.0392 70.7027 76.1593 156.9096 163.8811 192.9706 194.5869 268.6603 269.0994 343.4788 464.7583 465.8842 477.8104 748.6304 755.3629 825.7918 894.4015 927.9167 941.2555 972.1476 976.4025 989.2506 1036.4852 1043.2217 1043.4766 1090.2215 1101.5237 1155.0194 1191.8915 1201.0454 1270.8128 1286.9200 1290.4126 1300.0244 1331.4718 1338.9961 1392.0372 1392.6865 1456.8926 1459.3770 1462.4748 1462.7676 1471.7236 1472.4474 1692.7049 1692.9766 2949.6797 2962.8471 2962.8829 2963.9950 3011.4982 3026.8074 3036.7307 3037.0386 3064.0176 3064.0772 3067.5274 3069.2087 3087.7515 3088.8480 3.2433 1.5654 1.6607 2.4666 1.8123 1.2600 1.5081 2.1906 2.6455 2.1420 2.7346 3.0618 2.1551 1.3380 1.5125 1.7750 1.5951 1.9768 1.6818 1.1041 1.0871 2.1891 1.5144 1.5293 1.5346 2.5595 3.0043 2.2455 1.4543 1.1645 1.2871 1.1920 1.2706 1.2604 1.3366 1.4755 1.2399 1.2396 1.0880 1.1017 1.0476 1.0477 1.0563 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