Gaussian 09 GINC-KIMIK2064 CBGUSER 000074410 EM64L-G09RevD.01 6-Jun-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 178.93597 0 1 AuxInfo=1/0/N:4,5,3,1,2/CRV:1.2,2.2/rA:8IOCC2C2HHH/rB:;s2;s3;s1s4;s3;s3;s2;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21965.inp" -scrdir="/scratch/" chk=000074410.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 000074410 1 2 3 4 5 6 7 8 127 16 12 12 12 1 1 1 126.9004000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 5 0 0 0 0 1 1 1 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 1 2 2 3 3 3 4 5 3 8 4 6 7 5 2.0763 1.4205 0.9727 1.4625 1.0941 1.0938 1.2004 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 3 2 2 2 4 4 6 2 3 3 3 3 3 3 8 4 6 7 6 7 7 107.6611 109.7024 108.6443 107.996 111.5176 110.7749 108.1074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A8 A9 A10 A11 3 1 3 1 4 5 4 5 5 4 5 4 8 8 8 8 -1 -1 -2 -2 180.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9725 179.9543 179.9451 D1 D2 D3 8 8 8 2 2 2 3 3 3 4 6 7 -64.7007 57.4397 174.4716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 31 100 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 8 8 8 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= 630 NPrTT= 3102 LenC2= 626 LenP2D= 2528. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 57 RedAO= T EigKep= 2.19D-03 NBF= 57 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 57 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00369 0.04688 0.04716 0.04734 0.08943 0.10246 0.11260 0.14972 0.15877 0.16403 0.17196 0.23508 0.34370 0.34607 0.36957 0.47606 0.52491 1.05500 RFO step: Lambda=-1.75120392D-06. 1 2 3 0.00325170 0.00001603 0.00000000 0.00001484 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 D1 D2 D3 3.82286 2.78997 1.87449 2.78559 2.09872 2.08434 2.33499 1.89674 1.98375 1.93192 1.81801 1.91059 1.92669 1.88921 3.12223 3.14702 3.12692 3.12771 -0.91808 1.24042 -3.01585 -0.00007 -0.00056 -0.00035 0.00020 0.00003 0.00009 0.00027 0.00032 0.00007 0.00009 0.00028 -0.00005 -0.00017 -0.00023 0.00004 0.00012 0.00008 -0.00002 0.00003 0.00009 0.00001 -0.00023 0.00024 -0.00062 0.00028 -0.00011 -0.00014 0.00004 0.00046 0.00038 0.00045 -0.00002 0.00079 -0.00053 -0.00121 -0.00154 0.00016 0.00081 -0.00086 0.00801 0.00968 0.00847 -0.00023 -0.00156 -0.00027 0.00015 0.00012 0.00045 0.00016 0.00170 0.00005 -0.00014 0.00213 -0.00069 -0.00062 -0.00066 0.00086 0.00168 0.00115 0.00000 0.00255 0.00156 0.00189 -0.00046 -0.00132 -0.00089 0.00043 0.00001 0.00031 0.00021 0.00216 0.00043 0.00030 0.00211 0.00010 -0.00115 -0.00187 -0.00069 0.00183 0.00196 -0.00087 0.01056 0.01125 0.01036 3.82240 2.78865 1.87360 2.78602 2.09873 2.08465 2.33520 1.89889 1.98418 1.93222 1.82012 1.91069 1.92554 1.88734 3.12154 3.14885 3.12888 3.12685 -0.90752 1.25167 -3.00550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000555 0.000203 0.006628 0.003249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.443305e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 2 3 3 3 4 5 3 8 4 6 7 5 2.023 1.4764 0.9919 1.4741 1.1106 1.103 1.2356 -DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003 A1 A2 A3 A4 A5 A6 A7 3 2 2 2 4 4 6 2 3 3 3 3 3 3 8 4 6 7 6 7 7 108.6751 113.6607 110.6909 104.1646 109.4688 110.3914 108.244 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002 A8 A9 A10 3 1 3 4 5 4 5 4 5 8 8 8 -1 -1 -2 178.8906 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 180.3108 179.1591 D1 D2 8 8 2 2 3 3 4 6 -52.6023 71.0709 -DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 178.93597 AuxInfo=1/0/N:4,5,3,1,2/CRV:1.2,2.2/rA:8IOCC2C2HHH/rB:;s2;s3;s1s4;s3;s3;s2;/rC:;;;;;;;; 0.000000 5.387695 0.000000 4.739144 1.420506 0.000000 3.276654 2.357434 1.462492 0.000000 2.076257 3.415352 2.662888 1.200397 0.000000 5.240007 2.051478 1.094086 2.123603 3.228533 0.000000 5.227563 2.043112 1.093801 2.114257 3.217354 1.771242 0.000000 5.312747 0.972694 1.949964 2.557793 3.463367 2.272730 2.842128 0.000000 24.9270867 0.7103842 0.6949019 -0.72535 -0.68344 -0.63465 -0.49437 -0.45483 -0.41750 -0.41280 -0.31099 -0.29918 -0.28875 -0.24600 -0.23289 -0.22818 -0.09186 -0.01642 0.00731 0.03085 0.04157 0.04343 0.07258 0.11407 0.15782 0.17666 0.20230 0.23177 0.26541 0.27573 0.29533 0.35019 0.36297 0.41464 0.44721 0.46627 0.57630 0.64306 0.74234 0.74585 0.75633 0.82173 0.85050 0.88713 0.95038 0.97051 1.07251 1.09730 1.23724 1.58013 13.15620 22.29812 22.57018 22.82207 41.46354 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 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 -18.76978 -9.97539 -9.94273 -9.92019 -0.96183 -0.72535 -0.68344 -0.63465 -0.49437 -0.45483 -0.41750 -0.41280 -0.31099 -0.29918 -0.28875 -0.24600 -0.23289 -0.22818 -0.09186 -0.01642 0.00731 0.03085 0.04157 0.04343 0.07258 0.11407 0.15782 0.17666 0.20230 0.23177 0.26541 0.27573 0.29533 0.35019 0.36297 0.41464 0.44721 0.46627 0.57630 0.64306 0.74234 0.74585 0.75633 0.82173 0.85050 0.88713 0.95038 0.97051 1.07251 1.09730 1.23724 1.58013 13.15620 22.29812 22.57018 22.82207 41.46354 -0.00002 -0.00013 0.00014 -0.00019 0.00055 0.20992 0.38958 0.23699 0.07348 -0.08280 -0.01950 -0.17225 -0.00129 -0.00002 0.00091 -0.00082 -0.00050 -0.00215 -0.19017 -0.00646 -0.00032 0.00253 0.00073 0.00010 -0.00150 -0.01775 0.00358 -0.02309 -0.01358 -0.06578 -0.09568 -0.17958 0.01113 0.03433 -0.01928 -0.14714 0.00245 0.01673 -0.08666 0.01805 0.00261 0.00029 -0.00408 0.00942 -0.05747 0.00988 -0.07831 0.02888 0.00739 0.00197 -0.05597 -0.00686 1.87434 0.04570 0.01919 0.08088 0.00631 0.00019 0.00013 -0.00115 0.00442 0.00241 0.16107 0.36988 0.28286 0.11276 -0.11530 -0.02183 -0.19953 0.01061 -0.00098 0.01066 0.00144 -0.00144 -0.00072 -0.52021 -0.01797 0.01124 -0.04128 0.01708 0.00700 0.01147 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0.04687 -0.00013 -0.00020 -0.00033 -0.00034 0.02383 0.04104 -0.06499 0.09776 -0.06342 0.04960 0.22918 -0.03760 -0.09335 -0.04744 -0.09841 0.03572 0.06076 -0.04771 -0.00797 0.04529 0.09524 0.02465 0.02288 0.00300 -0.04427 -0.05279 -0.04610 -0.09935 -0.02982 0.00340 0.09419 -0.02332 -0.03678 -0.05421 -0.07171 0.00339 -0.01147 -0.03915 -0.10088 0.18145 -0.07849 -0.00699 0.06580 0.17182 0.12387 -0.11110 -0.46845 0.15273 1.02086 0.32311 0.90478 0.29168 -0.04795 0.02270 0.00279 0.00085 0.00932 -0.00019 0.00334 0.00194 -0.00025 0.00170 -0.01964 -0.01651 0.03338 0.00847 0.04495 0.09794 -0.01699 -0.13437 -0.04018 -0.15898 -0.00528 0.08467 -0.09526 0.00754 0.23436 0.27380 -0.16229 0.12419 0.03152 0.19136 -0.84011 -0.59277 -1.53881 -0.96481 0.66919 1.64583 0.18898 -0.37301 -0.92437 -1.08194 -0.13289 0.38377 -0.17675 -0.55926 0.15836 -0.13445 0.08028 0.36671 -0.81118 -1.33592 -0.06895 0.67352 -1.31995 -2.44370 -1.00476 -0.66728 0.27769 0.34947 -0.11580 -0.10539 0.08698 0.05115 0.00018 0.00015 -0.00008 -0.00019 0.13518 -0.04729 0.07000 -0.09578 0.18785 0.08054 0.07753 0.00328 -0.11762 0.01326 -0.10050 -0.00973 0.02642 -0.01191 -0.00565 0.05085 0.01012 -0.04110 -0.01585 0.00267 0.15734 0.04661 0.05011 0.02371 0.02251 -0.02082 -0.05692 0.03383 0.01738 -0.05260 0.08624 0.02081 -0.02805 0.08942 -0.23792 -0.34974 -0.05583 -0.02225 0.09226 0.04198 0.26359 0.33724 -0.67382 -1.04115 -0.15072 -0.20130 0.19832 -0.52967 -0.02426 0.00583 -0.00784 0.00466 -0.01844 0.00079 0.00090 0.00124 -0.00019 0.00508 -0.02801 0.01885 -0.03508 0.12011 0.05030 0.07335 -0.00189 -0.08361 -0.00880 -0.07264 0.01862 0.02559 -0.01707 0.00735 0.31294 0.09956 -0.41695 -0.15156 0.04771 1.23385 0.22704 0.99713 0.18732 -0.34604 0.00818 -0.17372 0.72151 0.28899 0.41419 0.15379 -0.03142 0.08309 0.07975 -0.15305 0.01450 0.19130 0.01316 -0.13481 -1.27482 -0.59235 -1.42683 0.24403 0.80649 0.47228 0.01168 0.39787 0.20931 0.24426 -0.04060 -0.01151 0.05360 -0.03486 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 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 H 1S 2S 7 H 1S 2S 8 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.03651 1.00159 0.65588 1.07127 1.08572 0.27275 0.82360 0.84072 0.01233 0.01803 0.01849 1.13231 0.85952 0.94833 0.88919 1.26325 1.04843 1.14866 0.48999 0.27420 0.35655 1.17428 0.81430 0.74847 0.61054 0.83900 0.81030 1.00202 0.09492 0.06992 0.25278 1.17453 0.81393 0.75138 0.32477 0.95114 0.81461 0.79910 -0.25236 0.14437 0.11734 1.17446 0.81418 0.69423 0.86822 0.87695 0.82338 0.84955 -0.12912 0.26568 0.28471 0.51747 0.25739 0.51332 0.23665 0.49678 0.15346 0.7062 0.7011 -1.5384 1.8322 -39.6298 -42.9021 -42.6856 -3.6936 3.4649 2.3786 2.1093 -1.1629 -0.9464 -3.6936 3.4649 2.3786 -70.0313 8.2986 0.3593 -46.4720 3.7986 -6.8496 -48.2575 2.8967 -1.9668 -4.9930 -1359.5100 -107.5016 -67.8771 -7.4191 13.4442 38.8512 2.1436 -0.4118 0.5728 -267.2683 -261.3100 -27.1730 10.3331 4.3547 12.8395 0 0 0 0 0 0 0 0 178.93597 AuxInfo=1/0/N:4,5,3,1,2/CRV:1.2,2.2/rA:8IOCC2C2HHH/rB:;s2;s3;s1s4;s3;s3;s2;/rC:;;;;;;;; 0.000000 5.483997 0.000000 4.732480 1.476389 0.000000 3.258561 2.469695 1.474070 0.000000 2.022972 3.561764 2.709526 1.235625 0.000000 5.207078 2.138183 1.110596 2.120748 3.250022 0.000000 5.230637 2.047751 1.102985 2.126611 3.270622 1.793596 0.000000 5.306110 0.991939 2.025223 2.618366 3.523573 2.471733 2.877609 0.000000 24.2721874 0.7008493 0.6850707 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 57 57 57 57 57 MxSgAt= 8 MxSgA2= 8. 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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= 630 NPrTT= 3102 LenC2= 625 LenP2D= 2513. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 57 RedAO= T EigKep= 2.28D-03 NBF= 57 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 57 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 57 57 57 57 57 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -202.315888448401 -202.307442588332 0.008445860069 -202.396217677826 -0.088775089494 -202.402150407743 -0.005932729917 -202.413776135421 -0.011625727678 -202.414909350026 -0.001133214605 -202.415001843073 -0.000092493047 -202.415002977020 -0.000001133947 -202.415003108818 -0.000000131798 -202.415003110409 -0.000000001591 -202.415003110465 -0.000000000056 -202.415003110465 0.000000000000 -202.415003110 12 1.937790486688e+02 -7.200568806640e+02 1.981652909870e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2273578. IVT= 28997 IEndB= 28997 NGot= 402653184 MDV= 401257157 LenX= 401257157 LenY= 401253467 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= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.77828589e-01 2.75850028e-01 -6.05239624e-01 1 2 3 4 5 6 7 8 53 8 6 6 6 1 1 1 -0.017921502 0.002760229 0.000055676 -0.026023611 -0.020031830 0.014692615 0.010060123 0.010581269 -0.001293994 -0.055122103 0.020701929 -0.000020417 0.087766001 -0.015208609 -0.000412591 0.002112402 0.012134754 -0.007218741 -0.002143820 0.000950845 0.005586580 0.001272511 -0.011888587 -0.011389126 0.087766001 0.023937928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -202.422478011035 -202.422560390750 -0.000082379714 -202.422558608448 0.000001782302 -202.422561918547 -0.000003310099 -202.422561858222 0.000000060325 -202.422561972655 -0.000000114433 -202.422561975103 -0.000000002448 -202.422561975181 -0.000000000078 -202.422561975182 -0.000000000001 -202.422561975 9 1.934960328074e+02 -7.152457773375e+02 1.959443847591e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2273578. IVT= 28997 IEndB= 28997 NGot= 402653184 MDV= 401257157 LenX= 401257157 LenY= 401253467 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= 1653 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 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 -18.772702 -9.979875 -9.947606 -9.928912 -0.938039 -0.727228 -0.688848 -0.629382 -0.488873 -0.441707 -0.416252 -0.407373 -0.313805 -0.302379 -0.294494 -0.242526 -0.232178 -0.225911 -0.082382 -0.031069 -0.002560 0.030196 0.040300 0.042101 0.070301 0.106927 0.140475 0.175489 0.193165 0.227441 0.265577 0.274067 0.285122 0.342383 0.358836 0.407490 0.443961 0.455094 0.574871 0.648935 0.738461 0.742719 0.749633 0.804845 0.840280 0.867947 0.950294 0.958642 1.055666 1.073090 1.224699 1.569686 13.205786 22.293009 22.561982 22.792939 41.456199 29.119155 15.960245 15.956150 15.954439 2.539069 1.345133 1.146514 1.574364 1.609342 1.223069 1.078205 1.313748 1.531118 0.822393 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-0.00060 0.00317 0.00218 -0.00012 -0.01481 -0.02544 -0.00947 0.02840 0.01018 0.10674 -0.07472 -0.00812 -0.03757 0.00450 -0.11278 0.13617 -0.02003 0.19311 0.00946 0.07701 -0.29346 -0.19338 0.04131 -0.07749 0.07640 -0.81333 -0.40652 -0.95850 1.49618 0.94056 0.88659 1.22472 0.00820 -0.02885 1.15947 -0.01693 -0.49012 0.19095 -0.74456 -0.47269 0.45537 -0.07511 -0.47947 0.01966 -0.59864 -1.13487 0.72715 1.66910 -2.28533 -0.58129 0.58257 -0.21513 0.41070 -0.11626 -0.09298 0.08946 0.02998 -0.00012 -0.00020 -0.00036 -0.00031 0.02416 0.03527 -0.06899 0.09643 -0.07880 0.01679 0.03887 0.23177 0.09146 -0.04488 0.08536 0.02512 0.01152 -0.08546 -0.00927 0.05014 0.09461 0.01928 0.02198 0.00710 -0.04943 -0.04864 -0.07296 -0.07111 -0.05492 0.02676 -0.08184 0.00012 -0.04558 -0.03912 -0.06356 0.00636 -0.02037 -0.03193 -0.13689 0.16286 -0.09516 -0.01300 0.06467 -0.21578 0.04941 0.09737 -0.02195 -0.50913 -1.04912 0.19338 -0.87873 -0.28686 -0.05677 0.02243 0.00153 -0.00089 0.00861 -0.00037 0.00348 0.00206 -0.00023 0.00024 -0.02102 -0.01310 0.03301 -0.00968 0.02432 0.01397 0.11654 0.12338 -0.04278 0.13327 -0.02099 0.00917 -0.15068 0.00161 0.20029 0.26185 -0.18156 0.13091 0.05838 0.09160 -0.79419 -0.92257 -1.11033 -1.27471 0.86804 -1.37744 0.50075 -0.33821 -0.63040 -0.99414 -0.09076 0.41335 -0.13784 -0.67698 -0.00162 -0.16735 0.08111 0.39124 0.66578 -1.33243 -0.64028 -0.70188 1.18196 2.29656 -0.85505 0.66200 -0.41513 0.38274 -0.11751 -0.10966 0.09203 0.05875 0.00017 0.00003 -0.00010 -0.00012 0.13550 -0.03503 0.06630 -0.08494 0.17669 0.09526 0.01754 0.08226 0.12476 0.01338 0.10040 -0.00651 0.01602 -0.02134 -0.00765 0.04692 0.01627 -0.04816 -0.01570 0.00421 0.16478 0.01978 0.06343 0.01050 0.02455 -0.02127 0.04430 0.03462 0.02578 -0.06181 0.07096 0.01815 -0.03877 0.09039 -0.21634 -0.42246 -0.03589 -0.01756 0.04497 -0.05799 0.24254 -0.13828 -1.25984 -0.16807 0.06510 -0.20387 -0.11848 0.48996 -0.02981 0.00663 -0.00275 0.00049 -0.01730 0.00085 0.00069 0.00106 -0.00005 0.00973 -0.02054 0.01756 -0.03331 0.11498 0.06216 0.01244 0.07290 0.09554 -0.00625 0.07779 0.01730 0.00850 -0.03168 -0.00394 0.24127 0.10678 -0.46192 -0.15342 0.05214 1.20913 0.00937 0.95284 -0.16048 -0.19610 -0.09967 0.10349 0.47268 0.54293 0.31642 0.06898 -0.02644 0.09190 0.07442 -0.07742 0.10434 0.22917 0.02050 -0.09497 0.77951 -1.37578 1.06668 0.87987 -0.08493 -0.38282 -0.01907 -0.29286 -0.11960 0.22015 -0.03343 -0.00594 0.04203 -0.03912 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 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 H 1S 2S 7 H 1S 2S 8 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.03517 1.00987 0.67177 1.06876 1.08568 0.26031 0.81265 0.83306 0.01181 0.01596 0.01652 1.13241 0.85944 0.95298 0.90572 1.20586 1.02437 1.19025 0.47749 0.27742 0.40323 1.17436 0.81431 0.74573 0.63015 0.82115 0.79878 0.99239 0.09584 0.08367 0.23687 1.17455 0.81402 0.75079 0.36360 0.93487 0.80873 0.78854 -0.23851 0.15412 0.12781 1.17446 0.81423 0.70357 0.84257 0.88048 0.81242 0.85106 -0.16043 0.27525 0.30256 0.50890 0.26734 0.50865 0.24286 0.48697 0.16663 Mulliken charges: 1 1 2 3 4 5 6 7 8 I O C C C H H H 0.178460 -0.429174 -0.393258 0.321486 -0.496172 0.223760 0.248491 0.346407 0.00000 4.78462043e-01 1.91337050e-01 -5.10095293e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2161 0.4863 -1.2965 1.8430 -40.9197 -42.2323 -43.0262 -3.4713 2.7799 2.2103 1.1397 -0.1729 -0.9668 -3.4713 2.7799 2.2103 -61.8743 6.0959 2.1043 -46.9210 3.2489 -4.5145 -46.8768 2.6870 -1.8502 -4.6513 -1390.6036 -107.1924 -68.2692 -10.4484 8.1290 38.1743 1.8162 -1.2220 0.0762 -266.5205 -264.5064 -27.2162 9.7143 4.9447 11.5804 0 -202.422562 4.011E-9 3.021E-4 0.8473197,-0.1285579,-0.7187618,-2.5808042,2.0667549,1.6433171 C01 [X(C3H3I1O1)] 0.478462 0.191337 -0.5100953 @ -0.000063108 0.000040284 0.000017779 0.000559551 0.000366583 -0.000500083 -0.000660549 -0.000815975 0.000058324 -0.000045391 0.000120234 -0.000025447 0.000317101 -0.000124079 -0.000005032 -0.000030118 0.000140606 0.000078342 0.000099786 0.000224383 0.000020055 -0.000177272 0.000047964 0.000356062 178.93597 AuxInfo=1/0/N:4,5,3,1,2/CRV:1.2,2.2/rA:8IOCC2C2HHH/rB:;s2;s3;s1s4;s3;s3;s2;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000074410 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C3H3IO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 178.93597 0 1 AuxInfo=1/0/N:4,5,3,1,2/CRV:1.2,2.2/rA:8IOCC2C2HHH/rB:;s2;s3;s1s4;s3;s3;s2;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22318.inp" -scrdir="/scratch/" chk=000074410-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 000074410 1 2 3 4 5 6 7 8 127 16 12 12 12 1 1 1 126.9004000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 5 0 0 0 0 1 1 1 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| 0.000822 0.000302 0.009074 0.003604 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.562635e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 123.3828098736 57 127 57 18 18 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 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 178.93597 AuxInfo=1/0/N:4,5,3,1,2/CRV:1.2,2.2/rA:8IOCC2C2HHH/rB:;s2;s3;s1s4;s3;s3;s2;/rC:;;;;;;;; 0.000000 5.483997 0.000000 4.732480 1.476389 0.000000 3.258561 2.469695 1.474070 0.000000 2.022972 3.561764 2.709525 1.235625 0.000000 5.207078 2.138183 1.110596 2.120748 3.250022 0.000000 5.230637 2.047751 1.102985 2.126611 3.270622 1.793596 0.000000 5.306110 0.991940 2.025223 2.618365 3.523573 2.471733 2.877609 0.000000 C3H3IO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 178.93597 AuxInfo=1/0/N:4,5,3,1,2/CRV:1.2,2.2/rA:8IOCC2C2HHH/rB:;s2;s3;s1s4;s3;s3;s2;/rC:;;;;;;;; 24.2722003 0.7008494 0.6850708 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= 630 NPrTT= 3102 LenC2= 625 LenP2D= 2513. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 57 RedAO= T EigKep= 2.28D-03 NBF= 57 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 57 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 57 57 57 57 57 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -202.332083907233 -202.335909438660 -0.003825531427 -202.410448340334 -0.074538901674 -202.413132863646 -0.002684523312 -202.421327188854 -0.008194325209 -202.422510216658 -0.001183027804 -202.422555706717 -0.000045490060 -202.422557043139 -0.000001336422 -202.422557087909 -0.000000044770 -202.422557088763 -0.000000000854 -202.422557088804 -0.000000000041 -202.422557088804 0.000000000000 -202.422557089 12 1.934960585754e+02 -7.152458569469e+02 1.959444314091e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2273670. IVT= 29089 IEndB= 29089 NGot= 402653184 MDV= 401257065 LenX= 401257065 LenY= 401253375 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= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 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= 402653043 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2245521. 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= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 25 vectors produced by pass 0 Test12= 2.60D-15 3.70D-09 XBig12= 1.95D+02 7.33D+00. AX will form 25 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.60D-15 3.70D-09 XBig12= 9.10D+01 2.03D+00. 24 vectors produced by pass 2 Test12= 2.60D-15 3.70D-09 XBig12= 7.94D-01 3.90D-01. 24 vectors produced by pass 3 Test12= 2.60D-15 3.70D-09 XBig12= 9.32D-04 6.23D-03. 16 vectors produced by pass 4 Test12= 2.60D-15 3.70D-09 XBig12= 1.46D-07 7.20D-05. 4 vectors produced by pass 5 Test12= 2.60D-15 3.70D-09 XBig12= 2.49D-11 1.69D-06. 1 vectors produced by pass 6 Test12= 2.60D-15 3.70D-09 XBig12= 3.86D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 118 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.007 5.784 29.097 0.012 1.279 24.347 193.984 13.998 42.071 2.076 1.813 33.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT64.099S Tue Jun 6 16:51:43 2017 -18.77270 -9.97987 -9.94761 -9.92891 -0.93804 -0.72723 -0.68885 -0.62938 -0.48887 -0.44171 -0.41625 -0.40737 -0.31380 -0.30238 -0.29449 -0.24252 -0.23218 -0.22591 -0.08238 -0.03107 -0.00256 0.03019 0.04030 0.04210 0.07030 0.10693 0.14048 0.17549 0.19316 0.22744 0.26558 0.27408 0.28513 0.34239 0.35884 0.40749 0.44396 0.45511 0.57487 0.64893 0.73846 0.74272 0.74964 0.80485 0.84028 0.86795 0.95029 0.95864 1.05566 1.07310 1.22471 1.56969 13.20579 22.29301 22.56198 22.79294 41.45621 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 I O C C C H H H 0.178459 -0.429177 -0.393225 0.321453 -0.496147 0.223748 0.248489 0.346401 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 I O C C C 0.178459 -0.082776 0.079011 0.321453 -0.496147 0.00000 4.64789181e-01 -1.50667335e-01 5.35738712e-01 1.04006986e+02 5.78393981e+00 2.90972092e+01 1.22626377e-02 1.27947287e+00 2.43474528e+01 -5.6773 0.0002 0.0003 0.0004 5.4896 19.0334 95.6298 144.0287 252.2721 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 95.6057 144.0220 252.2710 300.7275 354.7994 364.2961 557.7726 904.1570 972.3140 1021.0552 1168.6572 1292.4331 1368.9386 1454.0067 2220.9782 2962.2238 3069.8289 3554.2978 7.5966 3.6551 5.3847 2.6065 2.2277 3.9516 7.5177 4.8716 1.6657 5.9241 1.0927 1.2017 1.1868 1.0790 11.8014 1.0681 1.0926 1.0665 0.0409 0.0447 0.2019 0.1389 0.1652 0.3090 1.3780 2.3464 0.9278 3.6389 0.8793 1.1827 1.3104 1.3441 34.2983 5.5220 6.0663 7.9379 0.5085 7.4345 18.1959 89.3902 73.9244 39.1522 10.9271 100.8159 0.8454 40.2143 23.2424 9.0723 54.0956 5.2191 35.3749 54.7288 10.7695 10.7518 53 8 6 6 6 1 1 1 -0.05 0.04 0.00 0.39 0.21 -0.01 -0.02 -0.04 0.00 0.02 -0.40 0.02 0.01 -0.34 0.02 -0.19 0.07 0.01 -0.20 0.06 0.00 0.65 0.13 -0.05 0.00 0.00 0.03 -0.02 -0.01 0.06 0.00 0.01 0.17 0.00 -0.01 -0.25 0.00 -0.01 -0.37 0.27 0.26 0.40 -0.26 -0.22 0.43 0.26 0.19 -0.26 0.04 0.02 0.00 -0.22 0.06 -0.03 -0.10 0.13 0.02 -0.05 0.04 0.03 0.04 -0.51 -0.05 -0.10 0.13 0.02 -0.06 0.11 0.02 -0.71 -0.07 0.32 -0.01 0.00 0.01 0.10 0.01 -0.06 0.02 -0.01 0.04 0.02 -0.01 0.21 0.00 0.07 -0.27 -0.16 -0.08 -0.06 0.17 0.05 -0.06 -0.60 -0.31 0.58 0.03 0.00 0.00 -0.09 0.01 0.04 -0.11 -0.03 -0.05 -0.07 -0.07 0.20 -0.06 0.02 -0.13 -0.30 -0.14 -0.18 0.05 0.11 -0.20 0.58 0.28 -0.54 0.06 0.00 0.00 -0.04 0.08 -0.04 -0.22 -0.04 0.04 -0.12 -0.27 -0.12 -0.15 0.18 0.08 -0.20 0.11 0.14 -0.44 -0.07 0.15 -0.49 -0.21 0.45 0.04 0.01 0.00 0.27 -0.05 -0.02 -0.22 -0.24 0.03 -0.31 0.45 -0.04 -0.21 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