Gaussian 09 GINC-KIMIK2031 CBGUSER 000117540 EM64L-G09RevD.01 21-Aug-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 184.92067000000003 0 1 AuxInfo=1/0/N:5,1,4,2,3/E:(4,5)/CRV:4.1,5.1/rA:7IO1O1NCHH/rB:;;s2s3;s1s4;s5;s5;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6192.inp" -scrdir="/scratch/" chk=000117540.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 000117540 1 2 3 4 5 6 7 127 16 16 14 12 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 5 0 0 2 0 1 1 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 1 2 3 4 5 5 5 4 4 5 6 7 2.1036 1.2377 1.2378 1.4992 1.095 1.0948 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 2 2 3 1 1 1 4 4 6 4 4 4 5 5 5 5 5 5 3 5 5 4 6 7 6 7 7 125.771 117.1219 117.107 110.4389 112.4336 112.4849 106.6806 106.5137 107.9468 estimate D2E/DX2|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 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 1 6 7 1 6 7 92.4502 -30.0165 -145.1258 -87.6611 149.8722 34.7629 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 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 7 7 7 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= 561 NPrTT= 2797 LenC2= 559 LenP2D= 2296. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 55 RedAO= T EigKep= 1.03D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.06174 0.06402 0.07371 0.11979 0.16003 0.16935 0.22882 0.24677 0.25598 0.26606 0.34252 0.34792 0.73763 0.87997 RFO step: Lambda=-7.69916506D-07. 1 2 3 0.00421438 0.00000964 0.00000000 0.00000944 0.00000179 0.00000179 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 A9 D1 D2 D3 D4 D5 D6 4.14035 2.42925 2.42854 2.87567 2.07166 2.07189 2.19791 2.04180 2.04344 1.94166 1.87490 1.87431 1.88569 1.88616 2.00208 1.59128 -0.46264 -2.63841 -1.55880 2.67046 0.49469 -0.00001 -0.00004 0.00005 -0.00027 0.00014 0.00012 0.00004 0.00003 -0.00006 0.00010 -0.00008 -0.00006 0.00016 0.00014 -0.00026 -0.00005 -0.00010 0.00002 0.00000 -0.00005 0.00007 0.00033 0.00012 0.00012 -0.00166 0.00019 0.00016 -0.00049 0.00032 0.00018 -0.00026 -0.00117 -0.00107 0.00157 0.00155 -0.00067 -0.00287 -0.00226 -0.00337 -0.00305 -0.00244 -0.00355 0.00007 -0.00016 -0.00003 -0.00076 0.00024 0.00018 0.00047 -0.00004 -0.00041 0.00074 0.00051 0.00073 0.00006 -0.00002 -0.00197 -0.00517 -0.00625 -0.00387 -0.00398 -0.00506 -0.00268 0.00039 -0.00004 0.00009 -0.00241 0.00043 0.00033 -0.00003 0.00027 -0.00024 0.00048 -0.00066 -0.00034 0.00163 0.00153 -0.00265 -0.00804 -0.00851 -0.00724 -0.00703 -0.00750 -0.00623 4.14074 2.42921 2.42863 2.87326 2.07209 2.07223 2.19789 2.04207 2.04320 1.94214 1.87424 1.87397 1.88731 1.88769 1.99944 1.58324 -0.47115 -2.64565 -1.56584 2.66296 0.48846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000113 0.009693 0.004215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.514105e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 2 3 4 5 5 5 4 4 5 6 7 2.191 1.2855 1.2851 1.5217 1.0963 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 2 2 3 1 1 1 4 4 6 4 4 4 5 5 5 5 5 5 3 5 5 4 6 7 6 7 7 125.9312 116.9863 117.0805 111.2487 107.4239 107.3899 108.0418 108.069 114.7109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003 D1 D2 D3 D4 D5 2 2 2 3 3 4 4 4 4 4 5 5 5 5 5 1 6 7 1 6 91.1738 -26.5076 -151.1696 -89.3127 153.0059 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 184.92067000000003 AuxInfo=1/0/N:5,1,4,2,3/E:(4,5)/CRV:4.1,5.1/rA:7IO1O1NCHH/rB:;;s2s3;s1s4;s5;s5;/rC:;;;;;;; 0.000000 3.621269 0.000000 3.570692 2.203390 0.000000 2.979147 1.237673 1.237774 0.000000 2.103594 2.339071 2.338971 1.499203 0.000000 2.717016 2.442618 3.156888 2.095006 1.095001 0.000000 2.717597 3.138701 2.460351 2.092692 1.094828 1.771011 0.000000 8.2541315 1.2693468 1.2097661 -1.01089 -0.79030 -0.67042 -0.57092 -0.51604 -0.49614 -0.47702 -0.43005 -0.38378 -0.29514 -0.28506 -0.26145 -0.26006 -0.25748 -0.14422 -0.08146 0.03075 0.03085 0.03413 0.04549 0.11818 0.13927 0.15545 0.21866 0.23369 0.27356 0.28730 0.45210 0.45997 0.47015 0.58271 0.60273 0.62695 0.63507 0.68151 0.69571 0.74032 0.76181 0.77281 0.87104 0.95651 1.03213 1.16499 1.53606 1.66426 11.62319 22.43458 31.19175 41.43236 41.51632 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 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 -18.82034 -18.81996 -14.23741 -10.00734 -1.17590 -1.01089 -0.79030 -0.67042 -0.57092 -0.51604 -0.49614 -0.47702 -0.43005 -0.38378 -0.29514 -0.28506 -0.26145 -0.26006 -0.25748 -0.14422 -0.08146 0.03075 0.03085 0.03413 0.04549 0.11818 0.13927 0.15545 0.21866 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0.02199 -0.15805 -0.12987 -0.02469 0.32740 -0.03421 0.51198 0.32576 -0.00975 -1.02669 -0.43386 -0.02751 0.57410 0.01185 -0.14322 -0.05516 -0.00297 -0.00059 0.00046 -0.00004 0.00003 0.00093 0.02291 0.00092 -0.00036 -0.00021 0.00027 -0.00909 0.09513 0.14584 0.00502 0.07370 0.00362 0.04885 0.00739 0.03455 0.00945 -0.02005 -0.44299 -0.03501 0.04991 -0.02528 1.31186 0.03465 -0.02718 3.07526 0.17627 0.03120 -0.06290 0.01403 -1.01921 0.03649 0.02141 0.00932 0.68421 -0.60532 0.01677 -0.01969 0.23215 0.03462 -0.43660 0.02910 0.03059 -1.68485 -0.00138 0.06986 -0.40798 0.01918 -0.00015 0.00162 0.00632 -0.06123 -0.00047 -0.00051 -0.00079 -0.00017 0.01403 -0.00069 0.01197 -0.00355 0.01720 0.04782 -0.06068 -0.00494 -0.00863 0.12264 -0.00855 -0.04213 -0.00065 -0.00048 -0.00143 0.15304 -0.33705 0.01857 -0.49569 0.68072 -0.53159 -0.10123 1.02762 -0.00434 -0.18252 1.96807 0.01868 -0.87512 -0.83286 0.02900 0.14571 0.24850 0.05601 -0.00792 0.06245 0.21889 -0.24731 -0.04368 0.31055 0.00372 0.11445 0.89800 0.08165 0.50488 0.49375 0.01358 0.48836 0.01569 0.03973 0.05297 0.00152 -0.00011 -0.00005 -0.00023 -0.00062 0.00732 0.00432 0.08542 -0.01221 0.14145 0.01211 -0.08240 0.12109 0.18563 0.09249 -0.00950 -0.00035 -0.01129 -0.04858 -0.08666 -0.01822 -0.04642 0.03099 0.01720 -0.03263 0.02301 -0.15103 -0.07997 -0.03681 -0.06947 -0.07681 -0.04836 0.02279 -0.02835 0.00443 -0.09524 -0.11949 -0.20807 0.13537 0.07285 -0.12060 -0.09716 -0.01761 -0.10390 0.05891 0.11709 0.84556 -1.07424 0.45108 0.13253 -0.01039 0.10440 0.03170 0.01227 0.00799 -0.00150 0.00022 -0.00010 -0.00069 0.00406 -0.00352 -0.00791 -0.02554 -0.01936 0.04338 0.00582 -0.00840 0.05318 0.09089 0.09515 -0.06839 -0.04768 -0.03795 -0.10499 -0.12421 -0.06573 -0.12048 0.40519 0.33263 -0.25833 0.24297 -1.49487 -1.57591 -0.69180 -1.35345 -0.71224 0.35297 0.27814 0.20765 0.37666 -0.34804 -0.15593 -0.79182 -0.46738 0.31591 0.30073 0.29452 -0.10112 -0.46800 0.18974 0.15498 -1.95134 2.12384 0.22305 -0.12492 0.11175 -0.30752 -0.18045 0.04238 -0.01127 0.01645 -0.00004 -0.00011 -0.00024 -0.00064 0.00732 -0.00416 0.08574 -0.01269 0.14285 0.02164 -0.07412 -0.12284 -0.18500 0.09581 0.00800 0.00121 0.01837 -0.02905 0.09269 -0.02306 -0.04952 -0.02933 0.01490 -0.03415 0.02340 0.14916 -0.07847 -0.04051 0.07213 -0.07477 0.04238 0.02118 -0.02577 -0.01389 -0.09207 -0.10733 -0.20392 -0.15396 -0.08192 -0.11755 -0.09609 0.01000 -0.10518 -0.06610 0.15297 0.87626 1.02931 0.48682 0.11526 0.01883 0.10518 0.03209 0.01276 0.00730 0.00170 -0.00011 0.00016 -0.00063 0.00412 -0.00380 0.00716 -0.02530 -0.01972 0.04271 0.01077 -0.00822 -0.05281 -0.08998 0.09701 0.07330 -0.03597 0.05283 -0.07142 0.14077 -0.07269 -0.13218 -0.39861 0.31767 -0.26222 0.25645 1.50182 -1.59903 -0.73118 1.31876 -0.63233 -0.34177 0.26267 0.25501 -0.37500 -0.32561 -0.14952 -0.78492 0.40437 -0.35044 0.30820 0.28531 0.12866 -0.44294 -0.12187 0.15800 -2.00332 -2.07208 0.13021 -0.05965 -0.08108 -0.31498 -0.18261 0.03907 -0.00689 -0.01307 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.03505 0.95571 0.82383 1.09107 0.92339 0.46844 0.83618 0.60266 0.01981 0.02053 0.01546 1.13268 0.85888 0.98902 0.91015 1.20860 1.01879 1.09392 0.36773 0.23050 0.35275 1.13268 0.85888 0.98887 0.91045 1.22760 0.98835 1.10556 0.37898 0.21114 0.35925 1.15961 0.83068 0.91627 0.49117 1.00330 0.95816 0.99112 0.18236 0.04123 0.26048 1.17437 0.81425 0.73991 0.81263 0.73652 1.02484 0.86560 0.07922 0.29433 0.15190 0.50552 0.17209 0.50567 0.17184 -2.4482 0.1575 2.2348 3.3185 -44.1019 -46.9165 -39.1728 0.0101 2.4545 0.2663 -0.7048 -3.5194 4.2242 0.0101 2.4545 0.2663 89.1784 0.6582 16.7353 31.2941 -0.5816 -2.0772 30.2347 -0.1362 7.9121 -0.1568 -749.2303 -147.3077 -112.8141 0.8858 -0.4878 -0.5863 0.3237 -36.3516 -0.5895 -165.1328 -139.8081 -40.4137 0.6822 -13.8450 0.0912 0 0 0 0 0 0 0 184.92067000000003 AuxInfo=1/0/N:5,1,4,2,3/E:(4,5)/CRV:4.1,5.1/rA:7IO1O1NCHH/rB:;;s2s3;s1s4;s5;s5;/rC:;;;;;;; 0.000000 3.739367 0.000000 3.719939 2.289751 0.000000 3.087516 1.285504 1.285130 0.000000 2.190980 2.396576 2.397463 1.521741 0.000000 2.727759 2.497554 3.241271 2.133276 1.096275 0.000000 2.727339 3.235649 2.506675 2.133719 1.096399 1.846305 0.000000 7.7904029 1.1831015 1.1240841 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= 55 55 55 55 55 MxSgAt= 7 MxSgA2= 7. 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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= 561 NPrTT= 2797 LenC2= 559 LenP2D= 2276. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 55 RedAO= T EigKep= 1.21D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 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= 55 55 55 55 55 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 1 1 -255.351731726323 -255.422277232647 -0.070545506325 -255.534586716805 -0.112309484157 -255.538665310781 -0.004078593976 -255.539752841256 -0.001087530475 -255.541892452773 -0.002139611517 -255.542098044099 -0.000205591326 -255.542099630755 -0.000001586655 -255.542099673747 -0.000000042993 -255.542099675265 -0.000000001517 -255.542099675304 -0.000000000039 -255.542099675303 0.000000000000 -255.542099675 12 2.470406903806e+02 -9.037552611948e+02 2.471152272542e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2088337. IVT= 28299 IEndB= 28299 NGot= 939524096 MDV= 938309228 LenX= 938309228 LenY= 938305762 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.63182530e-01 6.19641258e-02 8.79226760e-01 1 2 3 4 5 6 7 53 8 8 7 6 1 1 -0.019011277 -0.000434188 -0.009673897 0.024990139 0.056424855 -0.015660290 0.021453539 -0.058209081 -0.012572258 -0.026681284 0.001012725 0.017593160 0.009690909 0.001796249 0.026747458 -0.005044730 0.005777600 -0.003688910 -0.005397296 -0.006368159 -0.002745262 0.058209081 0.022360671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -255.550995067884 -255.551028991082 -0.000033923198 -255.551025428819 0.000003562263 -255.551030079597 -0.000004650778 -255.551029871588 0.000000208009 -255.551030099227 -0.000000227639 -255.551030149686 -0.000000050459 -255.551030149725 -0.000000000038 -255.551030149725 0.000000000000 -255.551030150 9 2.466457364211e+02 -8.943118213117e+02 2.427149626168e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2088337. IVT= 28299 IEndB= 28299 NGot= 939524096 MDV= 938309228 LenX= 938309228 LenY= 938305762 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= 1540 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 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 -18.826877 -18.826851 -14.234337 -10.017780 -1.135608 -0.982687 -0.778108 -0.665552 -0.575822 -0.501151 -0.487468 -0.481457 -0.434886 -0.370228 -0.293183 -0.282596 -0.262314 -0.261222 -0.259330 -0.161631 -0.096701 0.016299 0.027576 0.031316 0.041226 0.108167 0.117496 0.128813 0.212273 0.239281 0.241492 0.269588 0.448672 0.452972 0.470196 0.574094 0.595978 0.627259 0.645825 0.684516 0.710139 0.732125 0.766077 0.776218 0.847802 0.937131 1.049011 1.158423 1.508835 1.628380 11.516365 22.414325 31.185696 41.409801 41.487805 29.116810 29.117338 22.048975 15.957929 2.517585 2.830536 1.641862 0.899410 2.046255 2.010979 1.826376 1.919809 1.762501 1.068406 2.438446 1.843573 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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 1.03721 0.95170 0.79482 1.08820 0.93613 0.46641 0.84622 0.64510 0.01739 0.02265 0.01656 1.13280 0.85880 0.99596 0.92718 1.20414 0.98619 1.08606 0.38260 0.23810 0.36230 1.13280 0.85880 0.99590 0.92722 1.21721 0.95617 1.10329 0.38974 0.22008 0.37220 1.15975 0.83063 0.91467 0.54673 0.98097 0.93949 0.97298 0.18227 0.03099 0.26651 1.17450 0.81425 0.74623 0.79947 0.71049 1.02276 0.83945 0.09201 0.29029 0.15993 0.50358 0.17434 0.50356 0.17423 Mulliken charges: 1 1 2 3 4 5 6 7 I O O N C H H 0.177601 -0.174120 -0.173411 0.175022 -0.649382 0.322085 0.322205 0.00000 -9.71224723e-01 5.99214795e-02 9.16590290e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4686 0.1523 2.3297 3.3978 -44.3048 -46.7708 -39.6339 0.0414 2.2074 0.2968 -0.7349 -3.2010 3.9359 0.0414 2.2074 0.2968 90.5034 -0.2348 15.3110 32.2288 -0.6470 -2.5496 31.4614 -0.4528 7.6928 0.0179 -796.9970 -153.6851 -114.4107 3.0375 3.1170 1.9777 1.4953 -35.7771 0.3552 -176.0124 -150.2361 -41.2225 0.7680 -13.7015 0.8112 0 -255.5510301 7.955E-9 1.979E-4 -0.5464022,-2.379878,2.9262803,0.0308023,1.6411153,0.2206551 C01 [X(C1H2I1N1O2)] -0.9712247 0.0599215 0.9165903 @ -0.000026008 0.000026650 0.000058127 -0.000058367 -0.000031675 -0.000046583 -0.000027008 -0.000061962 -0.000024019 -0.000137762 0.000137593 0.000205273 0.000371594 -0.000090765 -0.000674295 -0.000062329 0.000015163 0.000261562 -0.000060120 0.000004995 0.000219936 184.92067000000003 AuxInfo=1/0/N:5,1,4,2,3/E:(4,5)/CRV:4.1,5.1/rA:7IO1O1NCHH/rB:;;s2s3;s1s4;s5;s5;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000117540 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(CH2INO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.92067000000003 0 1 AuxInfo=1/0/N:5,1,4,2,3/E:(4,5)/CRV:4.1,5.1/rA:7IO1O1NCHH/rB:;;s2s3;s1s4;s5;s5;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7574.inp" -scrdir="/scratch/" chk=000117540-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 000117540 1 2 3 4 5 6 7 127 16 16 14 12 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 5 0 0 2 0 1 1 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| 0.000686 0.000191 0.021131 0.009433 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.629879e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 149.4001071022 55 123 55 19 19 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 7 7 7 1.00e+00 60 F 0 0 0 0 0 0 0 184.92067000000003 AuxInfo=1/0/N:5,1,4,2,3/E:(4,5)/CRV:4.1,5.1/rA:7IO1O1NCHH/rB:;;s2s3;s1s4;s5;s5;/rC:;;;;;;; 0.000000 3.739367 0.000000 3.719939 2.289750 0.000000 3.087515 1.285504 1.285129 0.000000 2.190979 2.396576 2.397463 1.521741 0.000000 2.727758 2.497553 3.241270 2.133276 1.096275 0.000000 2.727338 3.235649 2.506675 2.133720 1.096399 1.846306 0.000000 CH2INO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 184.92067000000003 AuxInfo=1/0/N:5,1,4,2,3/E:(4,5)/CRV:4.1,5.1/rA:7IO1O1NCHH/rB:;;s2s3;s1s4;s5;s5;/rC:;;;;;;; 7.7904060 1.1831017 1.1240844 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= 561 NPrTT= 2797 LenC2= 559 LenP2D= 2276. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 55 RedAO= T EigKep= 1.21D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 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= 55 55 55 55 55 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 1 1 -255.344921288030 -255.417538990363 -0.072617702333 -255.540699375887 -0.123160385524 -255.546845918672 -0.006146542785 -255.550509644107 -0.003663725435 -255.550854975473 -0.000345331366 -255.551098566336 -0.000243590863 -255.551104289726 -0.000005723390 -255.551104397709 -0.000000107982 -255.551104399345 -0.000000001636 -255.551104399393 -0.000000000049 -255.551104399394 -0.000000000001 -255.551104399 12 2.466458356530e+02 -8.943121230864e+02 2.427150759319e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2088425. IVT= 28387 IEndB= 28387 NGot= 402653184 MDV= 401438228 LenX= 401438228 LenY= 401434762 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 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= 402653055 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=2060693. 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= 1540 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 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 2.85D-15 4.17D-09 XBig12= 1.73D+02 1.16D+01. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.85D-15 4.17D-09 XBig12= 2.40D+02 4.29D+00. 21 vectors produced by pass 2 Test12= 2.85D-15 4.17D-09 XBig12= 1.61D+00 2.88D-01. 21 vectors produced by pass 3 Test12= 2.85D-15 4.17D-09 XBig12= 5.84D-04 4.76D-03. 19 vectors produced by pass 4 Test12= 2.85D-15 4.17D-09 XBig12= 1.17D-07 8.43D-05. 4 vectors produced by pass 5 Test12= 2.85D-15 4.17D-09 XBig12= 2.34D-12 3.41D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 107 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 43.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.923 0.414 37.743 -8.757 0.052 28.097 112.225 1.746 127.308 -20.910 1.033 46.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT56.800S 2017-08-21T11:50:09.000+02:00 -18.82687 -18.82685 -14.23434 -10.01777 -1.13561 -0.98269 -0.77810 -0.66554 -0.57582 -0.50115 -0.48746 -0.48145 -0.43488 -0.37022 -0.29318 -0.28260 -0.26231 -0.26124 -0.25932 -0.16163 -0.09670 0.01630 0.02758 0.03134 0.04122 0.10817 0.11751 0.12881 0.21232 0.23929 0.24148 0.26958 0.44867 0.45299 0.47019 0.57410 0.59598 0.62725 0.64583 0.68451 0.71015 0.73212 0.76608 0.77621 0.84782 0.93713 1.04903 1.15844 1.50884 1.62838 11.51646 22.41433 31.18570 41.40980 41.48781 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 I O O N C H H 0.177570 -0.174126 -0.173420 0.175014 -0.649292 0.322062 0.322191 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 I O O N C 0.177570 -0.174126 -0.173420 0.175014 -0.005038 0.00000 8.54688023e-01 -2.87454501e-02 1.02752502e+00 6.39225768e+01 4.14303491e-01 3.77429500e+01 -8.75739530e+00 5.16809875e-02 2.80973647e+01 -0.0007 -0.0004 -0.0004 6.3450 13.4720 17.0609 38.2931 148.9600 418.8435 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.2049 148.9585 418.8434 463.7386 609.9147 701.6690 828.8063 857.1182 1128.1127 1194.3219 1248.1657 1398.4793 1426.2663 3094.4593 3206.4394 7.0851 15.8889 2.8509 7.9973 8.0489 7.4755 11.2200 1.4368 1.1976 2.9707 1.6502 1.0847 6.7957 1.0522 1.1165 0.0061 0.2077 0.2947 1.0133 1.7641 2.1685 4.5410 0.6219 0.8980 2.4966 1.5147 1.2499 8.1449 5.9363 6.7632 2.0487 2.0511 0.4385 12.3418 22.9039 1.7436 16.4723 2.3751 37.5484 66.6716 51.1050 7.6162 146.8648 2.3641 1.5969 53 8 8 7 6 1 1 0.00 0.05 0.00 -0.35 0.00 0.17 0.35 0.00 -0.17 0.00 -0.08 0.00 0.00 -0.32 -0.01 0.02 -0.47 -0.26 -0.02 -0.48 0.24 0.18 0.00 0.02 -0.51 0.01 0.10 -0.52 -0.01 0.09 -0.33 0.00 -0.10 -0.10 0.01 -0.32 -0.09 0.01 -0.30 -0.09 0.00 -0.30 0.00 0.00 0.00 0.16 0.04 0.13 -0.16 0.05 -0.12 0.01 0.15 0.00 0.01 -0.16 -0.01 -0.09 -0.44 -0.49 0.10 -0.47 0.45 -0.06 0.00 0.04 0.00 -0.04 0.16 0.01 0.03 0.17 0.25 -0.01 -0.25 0.33 0.02 -0.49 0.21 0.09 -0.40 0.19 -0.01 -0.47 -0.02 0.00 0.01 -0.18 0.24 -0.16 -0.18 -0.23 -0.16 0.09 0.00 0.08 0.52 -0.01 0.20 0.42 0.01 0.22 0.42 -0.02 0.22 0.01 0.00 -0.02 -0.11 0.07 0.10 -0.12 -0.06 0.10 0.39 0.00 -0.40 -0.19 -0.01 0.33 -0.43 -0.06 0.23 -0.44 0.05 0.23 0.00 0.00 0.00 0.03 0.40 0.01 0.02 -0.40 0.00 0.27 -0.01 0.32 -0.40 0.01 -0.34 -0.16 0.05 -0.28 -0.15 -0.02 -0.30 0.00 0.01 0.00 0.03 0.03 0.02 -0.03 0.03 -0.02 0.00 0.02 0.00 0.00 -0.18 0.00 -0.34 0.18 0.58 0.34 0.21 -0.57 0.00 0.00 0.00 0.03 0.05 0.02 -0.03 0.05 -0.02 0.00 -0.04 0.00 0.00 -0.07 0.00 0.67 0.02 0.20 -0.67 0.04 -0.19 0.00 0.00 0.00 0.09 0.14 0.07 0.09 -0.14 0.06 -0.23 0.00 -0.13 0.12 0.00 0.00 -0.66 0.03 0.03 -0.65 -0.03 0.03 0.00 0.00 0.00 -0.04 -0.07 -0.04 -0.04 0.07 -0.03 0.10 0.00 0.13 0.08 0.00 -0.04 -0.67 0.10 0.09 -0.68 -0.10 0.08 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.02 0.00 0.07 -0.09 -0.38 -0.59 -0.10 0.41 -0.57 0.00 0.00 0.00 0.08 0.21 0.07 -0.07 0.22 -0.06 0.00 -0.56 -0.01 0.00 0.08 0.00 -0.48 -0.09 -0.28 0.45 -0.07 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 0.61 -0.35 0.02 -0.59 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 -0.02 -0.61 0.36 0.02 -0.58 -0.39 298.150 1.00000 1 2 3 4 5 6 7 53 8 8 7 6 1 1 126.90040 15.99491 15.99491 14.00307 12.00000 1.00783 1.00783 186.90895 231.66202 1525.43199 1605.52115 0.99999 1.7E-4 -0.00366 -1.9E-4 0.99999 -0.00408 0.00365 0.00408 0.99999 asymmetric 1 0.37388 0.05678 0.05395 7.79041 1.18310 1.12408 100268.0 54.97 214.32 602.62 667.22 877.53 1009.54 1192.47 1233.20 1623.10 1718.36 1795.83 2012.10 2052.08 4452.23 4613.35 0.038190 0.043539 0.044484 0.006305 -255.512914 -255.507565 -255.506621 -255.544799 27.321 16.453 80.353 0.000 0.000 0.000 0.889 2.981 41.582 0.889 2.981 27.830 25.544 10.492 10.940 1 0.594 1.982 5.350 2 0.618 1.904 2.685 3 0.782 1.429 0.896 4 0.821 1.330 0.755 5 0.969 1.011 0.433 0.125858e-02 -2.900120 -6.677773 0.463501e+15 14.666050 33.769829 0.464731e-16 -16.332799 -37.607658 1 0.541637e+01 0.733708 1.689425 2 0.136165e+01 0.134066 0.308699 3 0.419595e+00 -0.377170 -0.868466 4 0.365640e+00 -0.436947 -1.006107 5 0.242321e+00 -0.615609 -1.417492 0.171148e+02 1.233372 2.839943 1 0.593939e+01 0.773742 1.781607 2 0.195055e+01 0.290157 0.668112 3 0.115273e+01 0.061729 0.142135 4 0.111943e+01 0.048997 0.112819 5 0.105563e+01 0.023510 0.054133 0.100000e+01 0.000000 0.000000 0.100439e+09 8.001900 18.425057 0.269636e+06 5.430778 12.504829 000117540 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1724 -0.0731 2.6117 3.3979 -49.2990 -46.7818 -39.9266 0.1148 -5.9384 -0.1196 -3.9632 -1.4460 5.4092 0.1148 -5.9384 -0.1196 90.3644 -0.1990 -3.0554 27.2399 0.1136 3.0261 17.4658 0.1050 1.2206 0.1343 -780.0430 -153.7508 -107.2555 0.0585 -35.2574 0.4561 -0.3357 -8.5651 0.2465 -170.0534 -138.9754 -39.5699 -0.3678 -6.1097 -0.0507 (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) 0 1-A -255.5511044 1.613E-9 1.913E-4 0.0381901 0.0435393 C01 [X(C1H2I1N1O2)] -0.9713019 0.0599235 0.9165737 -0.1484181 0.0000721 -0.0332575 -0.0024124 0.0249635 -0.0024157 -0.0740535 -0.0017907 -0.0289843 -0.4713615 -0.1751384 0.1068202 -0.043709 -0.716346 0.0127391 0.2185185 0.1183017 -0.2357832 -0.4641366 0.1722732 0.0939945 0.0552993 -0.7323967 0.0232735 0.2081177 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