Gaussian 09 GINC-KIMIK2030 CBGUSER 000029349 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.1212 0 1 AuxInfo=1/0/N:5,6,4,7,3,2,1/CRV:2.2,4.2,5.1,6.2,7.1/rA:11S1N2N1CCC2C2HHHH/rB:;;s2;s4;s3s5;s1s2;s4;s4;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23099.inp" -scrdir="/scratch/" chk=000029349.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 000029349 1 2 3 4 5 6 7 8 9 10 11 32 14 14 12 12 12 12 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 3 4 4 4 5 5 5 7 4 7 6 5 8 9 6 10 11 1.5928 1.4657 1.174 1.1603 1.5232 1.0991 1.0984 1.4702 1.0963 1.0958 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 4 2 2 2 5 5 8 4 4 4 6 6 10 2 4 4 4 4 4 4 5 5 5 5 5 5 7 5 8 9 8 9 9 6 10 11 10 11 11 114.8297 109.7654 110.3522 110.5682 109.6341 108.6432 107.8354 111.8403 109.741 109.2897 109.238 109.5034 107.1116 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 A14 A15 A16 A17 3 1 3 1 6 7 6 7 5 2 5 2 1 9 1 9 -1 -1 -2 -2 180.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.0208 179.9787 179.4296 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 7 7 7 2 2 2 8 8 8 9 9 9 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 9 6 10 11 6 10 11 6 10 11 177.5959 -61.4656 57.7511 61.2194 -60.1774 -177.358 -60.1512 178.452 61.2713 -177.7682 60.8349 -56.3457 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 49 100 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 11 11 11 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= 1485 NPrTT= 7418 LenC2= 1391 LenP2D= 5142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.38D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00441 0.01586 0.03131 0.04836 0.05212 0.06154 0.06167 0.07129 0.07844 0.11271 0.12303 0.14046 0.16139 0.16437 0.22347 0.22912 0.29594 0.33548 0.33819 0.34157 0.34242 0.35811 0.36171 0.51820 1.03477 1.26103 RFO step: Lambda=-2.78196204D-08. 1 2 3 0.00255001 0.00004272 0.00000000 0.00001658 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.07883 2.69429 2.28540 2.25371 2.94373 2.09255 2.09401 2.78241 2.08810 2.09059 2.89144 1.95791 1.91861 1.91550 1.90964 1.88227 1.87787 1.97268 1.91135 1.89169 1.90626 1.90148 1.87799 3.14448 3.16738 3.14972 3.05512 -3.04095 -0.91199 1.15013 1.14885 -0.98068 -3.02481 -0.98522 -3.11475 1.12430 -3.02297 1.13068 -0.91344 -0.00002 0.00000 -0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00012 -0.00018 -0.00003 0.00013 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 0.00495 0.00016 -0.00002 -0.00005 -0.00004 -0.00008 0.00002 0.00004 -0.00004 -0.00001 0.00006 -0.00001 -0.00003 -0.00006 -0.00093 0.00000 -0.00106 0.00361 0.00365 0.00363 0.00091 0.00084 0.00091 0.00085 0.00078 0.00085 0.00089 0.00082 0.00089 -0.00004 -0.00005 0.00001 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00006 -0.00002 -0.00005 0.00002 -0.00004 0.00002 0.00007 -0.00001 0.00006 0.00003 -0.00001 -0.00034 0.00220 0.00219 0.00216 -0.00017 -0.00017 -0.00015 -0.00016 -0.00016 -0.00014 -0.00017 -0.00017 -0.00015 0.00002 -0.00017 -0.00017 -0.00003 0.00011 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00491 0.00015 -0.00001 -0.00008 -0.00004 -0.00002 0.00000 -0.00002 -0.00002 -0.00005 0.00008 0.00005 -0.00004 0.00000 -0.00090 -0.00002 -0.00140 0.00581 0.00585 0.00579 0.00074 0.00067 0.00076 0.00069 0.00062 0.00071 0.00072 0.00065 0.00074 3.07886 2.69412 2.28523 2.25368 2.94384 2.09253 2.09398 2.78241 2.08810 2.09058 2.89635 1.95806 1.91860 1.91542 1.90960 1.88225 1.87787 1.97266 1.91133 1.89164 1.90634 1.90153 1.87796 3.14448 3.16648 3.14971 3.05372 -3.03514 -0.90614 1.15593 1.14960 -0.98001 -3.02405 -0.98453 -3.11413 1.12501 -3.02224 1.13134 -0.91271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000014 0.006641 0.002590 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.224933e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 3 4 4 4 5 5 5 7 4 7 6 5 8 9 6 10 11 1.6292 1.4258 1.2094 1.1926 1.5578 1.1073 1.1081 1.4724 1.105 1.1063 -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 4 2 2 2 5 5 8 4 4 4 6 6 10 2 4 4 4 4 4 4 5 5 5 5 5 5 7 5 8 9 8 9 9 6 10 11 10 11 11 165.6671 112.18 109.9283 109.7502 109.4146 107.846 107.5941 113.0263 109.5124 108.3858 109.2209 108.9467 107.6011 -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 A14 A15 A16 3 1 3 6 7 6 5 2 5 1 9 1 -1 -1 -2 180.1656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.4773 180.4657 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 7 7 7 2 2 2 8 8 8 9 9 2 2 2 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 9 6 10 11 6 10 11 6 10 -174.2338 -52.2529 65.8978 65.8245 -56.189 -173.3088 -56.4488 -178.4622 64.4179 -173.2031 64.7834 -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 0 108.1212 AuxInfo=1/0/N:5,6,4,7,3,2,1/CRV:2.2,4.2,5.1,6.2,7.1/rA:11S1N2N1CCC2C2HHHH/rB:;;s2;s4;s3s5;s1s2;s4;s4;s5;s5;/rC:;;;;;;;;;;; 0.000000 2.766613 0.000000 6.191139 3.689820 0.000000 3.645644 1.465688 3.496644 0.000000 5.049886 2.445102 2.630547 1.523248 0.000000 5.563780 2.921631 1.160348 2.479524 1.470200 0.000000 1.592751 1.173992 4.715507 2.229714 3.515937 4.020918 0.000000 3.750998 2.115816 3.573221 1.099062 2.157147 2.734742 2.574495 0.000000 3.715616 2.117990 4.502033 1.098387 2.143930 3.412727 2.553510 1.775916 0.000000 5.324411 2.694440 3.165529 2.156475 1.096338 2.103716 3.784444 3.064716 2.477872 0.000000 5.793610 3.389863 3.169080 2.150318 1.095801 2.106657 4.350976 2.488974 2.441548 1.763435 0.000000 7.3514332 0.8554022 0.7890903 -9.96335 -9.95360 -7.70779 -5.73069 -5.72305 -5.71975 -0.94223 -0.85868 -0.77197 -0.74022 -0.64358 -0.52319 -0.49517 -0.44599 -0.42922 -0.41462 -0.40275 -0.35430 -0.35173 -0.30740 -0.30630 -0.30477 -0.25933 -0.23545 -0.08643 -0.03474 -0.01314 -0.00534 0.04054 0.05800 0.10117 0.11098 0.12584 0.14416 0.16098 0.16962 0.18727 0.21782 0.24117 0.26634 0.28180 0.31023 0.32266 0.33409 0.35271 0.36795 0.37668 0.41390 0.45771 0.48939 0.49948 0.54875 0.56288 0.59055 0.60369 0.64456 0.66146 0.67976 0.74992 0.81126 0.85266 0.88103 0.91328 0.95620 1.06895 1.08374 1.13787 1.26521 1.30373 1.35739 5.08006 5.08465 5.17354 7.33000 22.41482 22.44323 22.53219 22.61198 31.46959 31.49122 191.56324 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 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 -88.10501 -14.05091 -14.01840 -10.00390 -9.98605 -9.96335 -9.95360 -7.70779 -5.73069 -5.72305 -5.71975 -0.94223 -0.85868 -0.77197 -0.74022 -0.64358 -0.52319 -0.49517 -0.44599 -0.42922 -0.41462 -0.40275 -0.35430 -0.35173 -0.30740 -0.30630 -0.30477 -0.25933 -0.23545 -0.08643 -0.03474 -0.01314 -0.00534 0.04054 0.05800 0.10117 0.11098 0.12584 0.14416 0.16098 0.16962 0.18727 0.21782 0.24117 0.26634 0.28180 0.31023 0.32266 0.33409 0.35271 0.36795 0.37668 0.41390 0.45771 0.48939 0.49948 0.54875 0.56288 0.59055 0.60369 0.64456 0.66146 0.67976 0.74992 0.81126 0.85266 0.88103 0.91328 0.95620 1.06895 1.08374 1.13787 1.26521 1.30373 1.35739 5.08006 5.08465 5.17354 7.33000 22.41482 22.44323 22.53219 22.61198 31.46959 31.49122 191.56324 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 0.00188 0.00004 0.00001 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0.05720 -0.00002 -0.00005 -0.00002 -0.00021 -0.00026 -0.00025 -0.00028 -0.00029 0.00003 0.00004 -0.00002 0.02510 0.00730 0.05822 0.02190 0.09677 0.07683 -0.16775 0.00638 0.03542 -0.06484 0.09148 0.01647 0.18377 -0.02016 -0.03109 0.02046 0.03680 -0.07136 -0.01039 -0.06385 -0.00350 0.01620 -0.00209 -0.01581 -0.08100 -0.06586 0.01910 0.00358 -0.03547 0.02353 0.11319 0.06195 -0.05650 0.04160 0.04387 -0.09479 0.07159 0.00135 0.02884 -0.00246 0.04361 0.07035 0.01532 0.01769 -0.09843 0.02810 0.11028 0.01861 -0.10461 -0.07826 -0.14841 0.05764 0.13341 -0.09139 0.30946 0.10473 0.12876 0.27666 0.99166 0.30021 0.76908 0.44306 0.38147 0.27961 0.00532 0.00166 -0.00623 0.02516 0.02385 -0.00637 0.00263 0.00045 0.00390 -0.00102 0.00472 0.00010 -0.00071 0.00021 -0.00071 0.00351 0.00050 0.00069 0.00130 -0.00027 -0.00034 0.00014 -0.00879 -0.00264 -0.00312 0.00498 0.02349 0.03254 -0.05889 -0.00045 0.01317 -0.03198 0.04183 0.01685 0.16692 -0.02603 -0.05283 0.00983 0.06485 -0.11662 -0.05364 -0.34540 -0.21738 -0.12156 0.09543 -0.55288 -1.03430 -0.72825 -0.17188 -0.19019 -0.68110 -0.68599 1.67133 0.19408 -0.75085 0.45799 0.05709 -0.67163 0.60187 -0.24421 0.12357 -0.31334 -0.64862 1.46106 -0.12768 0.46440 -0.45542 0.27877 0.27973 0.00154 -0.68679 -0.12858 0.30715 0.22510 -0.04750 -0.16047 -1.77694 0.06445 -0.83095 -0.48161 -2.42700 -0.49662 -0.88673 -0.57139 -0.42987 0.27498 -0.03591 -0.00991 0.03216 -0.10295 -0.07062 0.09288 -0.10624 0.03821 0.03079 -0.03748 -0.02068 -0.00002 -0.00010 0.00002 -0.00025 -0.00029 -0.00022 -0.00030 -0.00025 0.00002 0.00003 0.00003 0.02556 0.00453 0.05879 0.02194 0.10335 0.12859 0.04726 -0.11707 -0.11724 0.05692 0.04800 -0.12615 -0.10852 -0.02218 -0.01829 -0.05321 0.03713 0.06903 -0.01259 0.06674 -0.02433 -0.01242 -0.00864 0.00121 -0.01601 0.01844 -0.06898 0.07118 -0.11802 -0.03014 -0.02610 0.00253 0.03334 -0.06773 -0.05695 -0.05045 0.02003 0.02706 -0.03558 -0.04947 0.13333 -0.09152 0.08218 -0.00855 -0.00342 -0.01959 0.07578 -0.04236 0.00215 -0.15217 -0.13935 -0.05059 0.10836 -0.04919 0.27413 0.11811 0.10896 0.24416 -1.07478 -0.21196 0.73936 0.39738 0.26130 0.40112 0.00432 -0.00189 -0.00447 0.02163 0.02483 -0.00491 0.00419 -0.00178 0.00435 -0.00541 0.00406 0.00007 -0.00011 -0.00025 -0.00013 0.00397 0.00008 0.00215 0.00098 -0.00013 -0.00030 -0.00016 -0.01017 0.00021 -0.00860 -0.00067 0.01931 0.05373 0.01216 -0.05928 -0.06286 0.02298 0.03730 -0.11214 -0.10205 -0.01757 -0.02708 -0.06585 0.06249 0.11517 -0.05843 0.37988 -0.24666 -0.05891 0.00723 -0.54920 -0.61012 -0.45993 -0.56255 1.40033 -0.99787 -0.34064 -1.06300 -0.14667 0.10491 -0.66037 -0.47076 -0.19920 0.70921 0.47016 -0.61322 -0.74475 1.04263 -1.37382 0.12051 -0.12981 0.12092 -0.36969 0.24125 0.59380 0.43293 -0.33012 -0.22553 -0.15095 0.47949 0.07169 -1.71191 -0.21411 -1.07581 -0.30331 2.63196 0.42858 -1.19821 -0.20659 0.31517 -0.18267 -0.03148 0.00997 0.01833 -0.07668 -0.11694 0.10136 -0.09199 0.08957 0.02597 0.00457 -0.01529 -0.00001 0.00005 0.00005 -0.00015 -0.00019 -0.00018 -0.00033 -0.00010 -0.00004 0.00000 -0.00001 0.00835 0.01306 0.06701 0.04936 -0.08084 0.00285 0.15413 -0.02623 0.02433 -0.14987 0.13275 0.03462 0.07079 -0.03546 -0.11667 0.04654 0.00958 -0.00872 -0.00620 0.00640 -0.08725 -0.07931 -0.04387 0.00432 0.05579 0.10615 -0.02848 -0.00242 0.02219 -0.04802 -0.01142 -0.00317 -0.01196 -0.06159 -0.10110 0.01345 -0.03594 0.00730 0.00562 -0.07231 -0.03915 -0.03917 0.06960 -0.10385 -0.08268 -0.00239 0.01245 0.00077 -0.05422 -0.05184 -0.09483 -0.01754 0.14686 0.06308 -0.28475 0.25356 0.32327 0.18055 -0.24922 1.10756 0.33843 -0.54228 -0.56051 -0.22478 -0.00108 0.00171 0.00435 0.00718 0.02031 -0.00670 -0.00062 -0.00123 -0.00343 0.00001 0.00134 0.00014 0.00002 0.00060 0.00211 0.00063 0.00401 0.00129 0.00202 0.00016 -0.00013 -0.00016 0.01145 -0.02655 0.00245 -0.00702 -0.03315 0.01566 0.06638 -0.02916 0.00076 -0.07487 0.09951 0.05034 0.07757 -0.01801 -0.09424 0.01334 0.00377 -0.05320 -0.04989 -0.09001 -0.46939 -0.38305 -0.21105 -0.50731 0.48591 0.78215 -0.82910 -0.24090 0.91011 -1.54971 0.41144 -0.34078 -0.20931 -0.26331 -1.17473 -0.14739 -0.37955 -0.18436 0.52594 -1.01247 -1.00724 0.29269 0.27026 -0.83965 -0.33368 0.08047 -0.12435 -0.07095 -0.49937 -0.08530 -0.57946 -1.04638 0.40290 0.38264 1.13386 -0.29824 -1.63236 0.18044 0.96123 -2.81477 -0.25205 0.17937 0.04144 0.45042 -0.00153 0.01069 0.00093 -0.14325 -0.16610 0.03106 0.02064 -0.11476 -0.00592 -0.04143 -0.02921 0.00000 0.00008 0.00006 0.00001 -0.00015 -0.00015 -0.00031 -0.00001 -0.00003 0.00001 -0.00002 0.00740 0.01317 0.06796 0.05247 -0.08568 0.10115 0.02578 -0.01807 0.20116 0.06354 -0.11933 -0.03654 0.01708 -0.08213 0.07592 -0.05689 -0.00667 -0.00384 0.01398 0.02720 -0.01712 0.12835 0.02214 -0.01583 0.01285 -0.02109 -0.09795 -0.05841 -0.00070 0.01472 0.02181 0.03638 -0.00515 -0.03306 0.02643 -0.10012 -0.01305 -0.00980 -0.01476 0.06268 0.13661 -0.05087 0.05527 -0.04196 -0.10158 -0.00192 0.06406 0.04203 -0.03672 -0.01447 0.05878 0.14703 0.02638 -0.09152 -0.23739 0.12242 0.47607 0.13713 0.23891 -0.93917 0.56188 -0.62889 -0.59972 -0.18123 0.00140 0.00234 0.00387 0.00001 0.01368 -0.00965 -0.00268 -0.00194 -0.00331 -0.00063 0.00003 -0.00003 -0.00050 0.00050 -0.00145 -0.00014 0.00322 0.00103 -0.00043 -0.00005 0.00002 0.00022 -0.03385 -0.01545 0.01150 0.02419 0.00479 0.01181 0.01906 -0.00850 0.14265 0.03942 -0.10485 -0.07914 0.03288 -0.06426 0.04703 -0.06140 0.05427 0.00533 -0.06097 0.06796 -0.03767 0.60170 -0.10473 -0.55414 -0.04382 0.29073 -1.13070 -1.50653 0.17384 0.71571 -0.37426 0.41031 -0.00503 -0.33293 0.19433 -0.76244 0.08500 -0.16971 -0.42075 1.24206 1.31569 -0.87422 0.24120 -0.38306 -0.60038 -0.08580 0.26588 0.62107 0.37994 0.04234 0.22931 1.71303 -0.65613 -0.40412 1.16327 -0.00649 -1.45977 -0.40547 -0.55532 2.71177 -1.31566 0.56688 0.31184 0.21216 -0.00964 -0.01622 -0.00289 0.02384 -0.05340 0.09620 0.04552 -0.09942 -0.00938 -0.02802 0.00543 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74107 1.22732 0.97777 1.00875 1.09288 0.82269 1.79136 1.80262 1.80195 0.21315 0.21040 0.21052 0.59704 0.74933 0.74079 0.29341 0.77258 0.75138 1.15952 0.83054 0.88052 0.61126 1.01797 0.98340 1.01708 -0.02770 0.16129 0.23297 1.16038 0.82964 0.95075 0.72699 0.89247 1.01547 0.82983 0.19511 0.17073 0.21018 1.17430 0.81425 0.73849 0.65059 0.86675 0.87172 0.90905 0.06153 0.14501 0.17185 1.17419 0.81422 0.73041 0.62794 0.87818 0.87625 0.96133 0.05625 0.12782 0.18730 1.17461 0.81385 0.78343 0.30797 0.83763 0.90718 0.79195 0.18124 0.13152 0.20603 1.17457 0.81381 0.81963 0.50835 1.00265 0.78954 0.78485 0.06612 0.20737 0.23110 0.51374 0.23182 0.51528 0.23231 0.50680 0.22445 0.50778 0.24356 -0.5813 4.6389 -0.5697 4.7098 -59.4762 -47.1900 -46.6563 6.8123 1.0408 -0.5610 -8.3687 3.9175 4.4512 6.8123 1.0408 -0.5610 59.7442 12.6198 5.9943 19.2300 21.7573 4.2430 26.2741 2.5372 2.7879 -0.0209 -1681.2932 -212.6554 -77.0748 18.9792 -5.8798 -23.1662 -3.7043 -16.6832 -0.3091 -319.1321 -276.9052 -48.1770 -6.3329 -6.2830 -11.0804 0 0 0 0 0 0 0 0 0 0 0 108.1212 AuxInfo=1/0/N:5,6,4,7,3,2,1/CRV:2.2,4.2,5.1,6.2,7.1/rA:11S1N2N1CCC2C2HHHH/rB:;;s2;s4;s3s5;s1s2;s4;s4;s5;s5;/rC:;;;;;;;;;;; 0.000000 2.837988 0.000000 5.871182 3.868442 0.000000 4.239653 1.425759 3.573111 0.000000 5.210955 2.477160 2.664976 1.557757 0.000000 5.424081 3.041909 1.192610 2.527618 1.472389 0.000000 1.629248 1.209382 4.628846 2.614694 3.630107 3.995995 0.000000 4.643525 2.082114 3.613326 1.107328 2.190783 2.760697 3.105146 0.000000 4.668450 2.080489 4.571314 1.108104 2.170829 3.450283 3.123263 1.787699 0.000000 5.196723 2.715534 3.206569 2.190303 1.104973 2.111898 3.724290 3.101080 2.529410 0.000000 6.212065 3.402372 3.197964 2.176605 1.106290 2.109401 4.599371 2.533881 2.430490 1.784414 0.000000 4.8313112 0.8838462 0.7686523 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= 84 84 84 84 84 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1485 NPrTT= 7418 LenC2= 1390 LenP2D= 5107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.49D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 83 83 83 83 83 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -661.801438290206 -661.711291681522 0.090146608685 -661.875521155897 -0.164229474376 -661.884494289168 -0.008973133271 -661.892655690216 -0.008161401048 -661.897613670116 -0.004957979900 -661.897904464227 -0.000290794111 -661.897934665473 -0.000030201246 -661.897936706106 -0.000002040633 -661.898003638831 -0.000066932726 -661.898003665551 -0.000000026720 -661.898003633928 0.000000031623 -661.898003685044 -0.000000051116 -661.898003694608 -0.000000009563 -661.898003695488 -0.000000000880 -661.898003695506 -0.000000000018 -661.898003695499 0.000000000007 -661.898003695510 -0.000000000010 -661.898003696 18 6.601619351955e+02 -2.140531635036e+03 5.283214754578e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948139. IVT= 41792 IEndB= 41792 NGot= 939524096 MDV= 932482894 LenX= 932482894 LenY= 932475057 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.28695412e-01 1.82508954e+00 -2.24155788e-01 1 2 3 4 5 6 7 8 9 10 11 16 7 7 6 6 6 6 1 1 1 1 -0.021075192 -0.004108522 -0.003861040 0.103736146 0.024736733 0.015848622 0.036958370 -0.061054098 -0.007782329 0.025796294 0.009917045 -0.001150869 0.007192224 -0.001611034 0.000190894 -0.033805628 0.060745370 0.008381412 -0.120099671 -0.035104913 -0.010907222 -0.000659541 -0.002111317 -0.004029408 -0.003029527 0.004253870 0.001260146 0.000383286 0.000231258 0.005666999 0.004603239 0.004105608 -0.003617205 0.120099671 0.034327103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -661.925944837473 -661.926006082367 -0.000061244893 -661.926006164391 -0.000000082025 -661.926006247297 -0.000000082905 -661.926006732118 -0.000000484821 -661.926006734935 -0.000000002817 -661.926006736501 -0.000000001566 -661.926006736589 -0.000000000088 -661.926006736608 -0.000000000019 -661.926006736608 0.000000000000 -661.926006737 10 6.595536556872e+02 -2.124650807508e+03 5.208174674654e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948139. IVT= 41792 IEndB= 41792 NGot= 939524096 MDV= 932482894 LenX= 932482894 LenY= 932475057 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= 3741 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 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 -88.084956 -14.055386 -14.030797 -10.010786 -10.004011 -9.977109 -9.965543 -7.686572 -5.710554 -5.700051 -5.699651 -0.903777 -0.852872 -0.778040 -0.718471 -0.670254 -0.537519 -0.499167 -0.449597 -0.433952 -0.412371 -0.392065 -0.356238 -0.347496 -0.314864 -0.308577 -0.306479 -0.226688 -0.223785 -0.045974 -0.039060 -0.032219 -0.022040 0.027331 0.056129 0.080788 0.100528 0.116730 0.136866 0.145056 0.157171 0.175301 0.208920 0.227499 0.247642 0.267072 0.295900 0.320749 0.330262 0.351114 0.361138 0.367667 0.407031 0.430678 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13.847361 13.933646 29.690713 57.403163 57.416400 57.397528 57.382801 80.067815 80.063027 495.076424 6.595536556872D+02 PT439.400S Wed May 3 07:04:28 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S N N C C C C H H H H 0.194986 0.133145 0.018450 -0.403547 -0.433894 -0.135404 -0.397993 0.254437 0.252400 0.268756 0.248663 0.00000 -9.97711 -9.96554 -7.68657 -5.71055 -5.70005 -5.69965 -0.90378 -0.85287 -0.77804 -0.71847 -0.67025 -0.53752 -0.49917 -0.44960 -0.43395 -0.41237 -0.39206 -0.35624 -0.34750 -0.31486 -0.30858 -0.30648 -0.22669 -0.22378 -0.04597 -0.03906 -0.03222 -0.02204 0.02733 0.05613 0.08079 0.10053 0.11673 0.13687 0.14506 0.15717 0.17530 0.20892 0.22750 0.24764 0.26707 0.29590 0.32075 0.33026 0.35111 0.36114 0.36767 0.40703 0.43068 0.46100 0.51872 0.57049 0.57319 0.59698 0.60699 0.64870 0.68678 0.72765 0.77453 0.81716 0.83748 0.86037 0.89940 0.98543 1.05311 1.06163 1.17863 1.21803 1.26712 1.33747 5.10226 5.10263 5.17762 7.32065 22.37336 22.39282 22.50945 22.59042 31.44476 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0.00128 0.00282 0.00011 -0.00017 0.00059 0.00063 0.00054 0.00368 0.00121 0.00152 0.00002 -0.00016 0.00009 -0.00128 -0.02256 0.00215 0.00441 -0.02111 -0.00464 0.07053 0.01174 -0.02169 0.13404 0.02646 -0.00799 0.07090 0.00229 -0.04390 -0.08458 -0.02270 -0.04344 0.05912 -0.14837 -0.37312 -0.42248 -0.13676 -0.60745 0.15089 1.14435 0.29980 -0.08913 1.39436 -0.00953 0.75758 -0.17727 -1.03069 -0.10519 -1.00674 0.65339 0.30017 -0.56769 -0.34820 -0.10549 0.41073 1.30519 -0.80433 0.46138 -0.18682 0.15409 -0.25214 0.75086 -0.19893 0.34117 -0.15543 0.96112 0.35960 0.14941 1.06623 -0.14953 -1.36753 1.01360 -0.02662 2.72656 0.21853 0.42059 0.24873 0.58738 0.00452 -0.00723 0.00550 -0.11300 -0.04216 -0.13247 0.02971 -0.10408 -0.00239 -0.04160 -0.02279 -0.00001 0.00004 0.00004 0.00005 -0.00019 -0.00019 -0.00035 -0.00018 0.00000 -0.00001 0.00000 0.01024 0.01516 0.06528 0.05682 -0.08095 0.06920 0.04642 0.11020 0.20829 -0.08804 -0.03723 0.02694 0.00432 0.03004 -0.05789 0.10001 -0.01916 -0.00049 -0.01742 0.05971 -0.03531 0.10009 0.05297 -0.01067 0.02199 -0.00249 0.11037 -0.07072 0.00209 0.02293 0.01435 0.03925 -0.00239 -0.05134 0.00740 -0.00878 0.04990 -0.02553 0.02236 -0.08421 -0.10848 -0.11090 -0.01784 -0.01737 -0.12290 -0.02029 0.01487 0.02647 -0.00814 -0.14392 -0.07396 -0.10909 -0.13187 -0.17185 -0.19591 0.05031 0.44200 -0.18010 -0.00866 1.03735 -0.35315 -0.81829 -0.33073 -0.08624 0.00081 0.00032 -0.00116 0.01578 0.00119 0.02028 -0.00134 -0.00206 -0.00197 0.00004 0.00292 0.00005 -0.00015 0.00051 -0.00123 0.00010 0.00333 0.00119 0.00062 0.00010 0.00005 -0.00005 -0.02409 -0.01552 0.01441 0.01681 0.00273 0.00279 0.03029 0.06864 0.14440 -0.06937 -0.04292 0.05974 0.00575 0.00573 -0.05229 0.07640 -0.05491 0.00456 -0.21620 0.25995 -0.19014 0.45585 0.09678 -0.54209 -0.12277 0.62732 1.07255 -1.53261 -0.35752 0.28249 -0.51592 0.37378 0.40154 -0.38680 0.15001 -0.24485 0.25990 0.03826 -0.04817 -0.41451 -1.50806 -1.42494 0.00617 -0.00060 -0.76462 -0.10726 0.10486 -0.39274 0.52640 -0.45793 -0.32566 -0.98936 0.54233 0.13506 1.41162 0.15216 -1.39818 -0.07427 0.28286 -2.63839 1.33052 0.64200 -0.15094 -0.08284 0.00420 0.00140 -0.01603 -0.05543 0.03119 -0.12083 0.04437 -0.09336 -0.01864 -0.02352 -0.01022 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74107 1.22732 0.97785 1.00901 1.09224 0.82917 1.79287 1.79925 1.80299 0.21262 0.21132 0.21052 0.61903 0.70231 0.75145 0.42920 0.65722 0.79592 1.15910 0.83120 0.84229 0.48876 1.01906 1.03425 1.05348 -0.03267 0.11641 0.27467 1.16047 0.82959 0.95701 0.75132 0.86157 1.01672 0.82250 0.20855 0.17157 0.22031 1.17429 0.81440 0.73506 0.64168 0.81494 0.89839 0.93203 0.05923 0.14889 0.16208 1.17424 0.81427 0.73016 0.63497 0.88351 0.86458 0.94561 0.07750 0.11424 0.17116 1.17465 0.81391 0.78783 0.31657 0.81399 0.90959 0.78302 0.19403 0.11477 0.21229 1.17459 0.81429 0.80348 0.60529 0.91252 0.83875 0.78163 0.16021 0.17440 0.20649 0.50797 0.23715 0.50917 0.23968 0.50263 0.22707 0.50268 0.24263 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S N N C C C C H H H H 0.138640 0.213450 0.000406 -0.380988 -0.410237 -0.120650 -0.471652 0.254880 0.251154 0.270299 0.254699 0.00000 4.15351479e-01 2.14162469e+00 -2.51140367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0557 5.4435 -0.6383 5.5815 -60.6630 -48.0657 -46.2224 5.3193 1.8917 -0.6677 -9.0126 3.5846 5.4280 5.3193 1.8917 -0.6677 85.7159 40.8417 -11.3864 22.1908 32.6341 -3.9188 29.3637 11.0221 -3.8770 -0.6988 -1628.9869 -344.4993 -91.1474 -80.4221 63.4807 -105.4581 25.2590 60.0588 29.5651 -329.4406 -273.5853 -73.4871 5.3396 19.6496 -40.7914 0 -661.9260067 2.912E-9 4.831E-5 -6.700669,2.6650926,4.0355765,3.9547412,1.4064643,-0.4964463 C01 [X(C4H4N2S1)] 0.4153515 2.1416247 -0.2511404 @ 0.000025044 0.000019131 0.000031811 -0.000077389 0.000097009 0.000154601 -0.000012930 0.000028749 0.000001709 0.000028354 -0.000048822 -0.000039682 0.000003740 -0.000004427 -0.000007460 0.000003954 -0.000034376 -0.000007147 0.000027759 -0.000064522 -0.000152731 0.000001543 0.000008338 -0.000000436 0.000007655 -0.000000510 0.000010978 -0.000004107 -0.000002800 0.000000889 -0.000003622 0.000002229 0.000007467 108.1212 AuxInfo=1/0/N:5,6,4,7,3,2,1/CRV:2.2,4.2,5.1,6.2,7.1/rA:11S1N2N1CCC2C2HHHH/rB:;;s2;s4;s3s5;s1s2;s4;s4;s5;s5;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000029349 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C4H4N2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 108.1212 0 1 AuxInfo=1/0/N:5,6,4,7,3,2,1/CRV:2.2,4.2,5.1,6.2,7.1/rA:11S1N2N1CCC2C2HHHH/rB:;;s2;s4;s3s5;s1s2;s4;s4;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14147.inp" -scrdir="/scratch/" chk=000029349-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 000029349 1 2 3 4 5 6 7 8 9 10 11 32 14 14 12 12 12 12 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 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 (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| 0.000173 0.000054 0.068105 0.025357 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.181520e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 282.3536870691 86 196 86 29 29 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 108.1212 AuxInfo=1/0/N:5,6,4,7,3,2,1/CRV:2.2,4.2,5.1,6.2,7.1/rA:11S1N2N1CCC2C2HHHH/rB:;;s2;s4;s3s5;s1s2;s4;s4;s5;s5;/rC:;;;;;;;;;;; 0.000000 2.837988 0.000000 5.871182 3.868443 0.000000 4.239653 1.425759 3.573111 0.000000 5.210954 2.477159 2.664976 1.557756 0.000000 5.424081 3.041909 1.192609 2.527619 1.472390 0.000000 1.629248 1.209383 4.628846 2.614695 3.630106 3.995996 0.000000 4.643525 2.082114 3.613326 1.107328 2.190782 2.760698 3.105146 0.000000 4.668450 2.080489 4.571314 1.108105 2.170829 3.450284 3.123264 1.787700 0.000000 5.196722 2.715534 3.206569 2.190303 1.104973 2.111899 3.724290 3.101080 2.529410 0.000000 6.212065 3.402372 3.197964 2.176605 1.106291 2.109401 4.599371 2.533882 2.430490 1.784415 0.000000 C4H4N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 108.1212 AuxInfo=1/0/N:5,6,4,7,3,2,1/CRV:2.2,4.2,5.1,6.2,7.1/rA:11S1N2N1CCC2C2HHHH/rB:;;s2;s4;s3s5;s1s2;s4;s4;s5;s5;/rC:;;;;;;;;;;; 4.8313106 0.8838463 0.7686524 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= 1485 NPrTT= 7418 LenC2= 1390 LenP2D= 5107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.49D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 83 83 83 83 83 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -661.862098800697 -661.825964191437 0.036134609260 -661.897226948929 -0.071262757492 -661.915027075660 -0.017800126730 -661.923737247037 -0.008710171378 -661.925559646627 -0.001822399590 -661.925966788641 -0.000407142014 -661.926011938294 -0.000045149653 -661.926013790634 -0.000001852341 -661.926003928193 0.000009862441 -661.926003958293 -0.000000030099 -661.926003946719 0.000000011574 -661.926003961049 -0.000000014330 -661.926003962626 -0.000000001577 -661.926003962804 -0.000000000178 -661.926003962814 -0.000000000010 -661.926003962816 -0.000000000002 -661.926003963 17 6.595536851134e+02 -2.124650901392e+03 5.208175252468e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948279. IVT= 41932 IEndB= 41932 NGot= 402653184 MDV= 395611842 LenX= 395611842 LenY= 395604005 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= 3741 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 402652984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7914118. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 4.59D-15 2.78D-09 XBig12= 2.51D+02 1.06D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.59D-15 2.78D-09 XBig12= 2.17D+02 3.37D+00. 33 vectors produced by pass 2 Test12= 4.59D-15 2.78D-09 XBig12= 1.24D+00 2.98D-01. 33 vectors produced by pass 3 Test12= 4.59D-15 2.78D-09 XBig12= 2.42D-03 9.50D-03. 24 vectors produced by pass 4 Test12= 4.59D-15 2.78D-09 XBig12= 4.73D-07 8.97D-05. 5 vectors produced by pass 5 Test12= 4.59D-15 2.78D-09 XBig12= 7.24D-11 2.28D-06. 2 vectors produced by pass 6 Test12= 4.59D-15 2.78D-09 XBig12= 9.63D-15 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.70D-15 Solved reduced A of dimension 163 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.432 14.066 60.894 3.518 -1.749 37.751 223.914 51.111 125.385 11.498 -7.994 56.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT128.900S Wed May 3 07:05:22 2017 -88.08496 -14.05538 -14.03080 -10.01078 -10.00401 -9.97711 -9.96554 -7.68657 -5.71055 -5.70005 -5.69965 -0.90378 -0.85287 -0.77804 -0.71847 -0.67025 -0.53752 -0.49917 -0.44960 -0.43395 -0.41237 -0.39207 -0.35624 -0.34749 -0.31486 -0.30857 -0.30648 -0.22669 -0.22378 -0.04598 -0.03906 -0.03222 -0.02204 0.02733 0.05613 0.08079 0.10053 0.11673 0.13686 0.14506 0.15717 0.17530 0.20892 0.22749 0.24764 0.26707 0.29590 0.32077 0.33028 0.35112 0.36111 0.36767 0.40702 0.43069 0.46100 0.51872 0.57050 0.57319 0.59697 0.60698 0.64869 0.68678 0.72764 0.77454 0.81716 0.83748 0.86038 0.89941 0.98543 1.05310 1.06164 1.17864 1.21806 1.26714 1.33750 5.10225 5.10263 5.17762 7.32065 22.37336 22.39282 22.50945 22.59043 31.44476 31.47240 191.54653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S N N C C C C H H H H 0.138663 0.213463 0.000394 -0.381004 -0.410259 -0.120623 -0.471675 0.254880 0.251154 0.270302 0.254704 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S N N C C C C 0.138663 0.213463 0.000394 0.125031 0.114747 -0.120623 -0.471675 0.00000 -8.57021273e-01 -2.01770840e+00 1.27458359e-01 1.04431640e+02 1.40659177e+01 6.08941608e+01 3.51791657e+00 -1.74931781e+00 3.77507493e+01 -7.8370 -4.6256 0.0015 0.0023 0.0029 3.2126 24.9847 38.7711 109.1593 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 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 24.8884 38.7343 109.1580 196.2063 333.0927 372.0386 395.5903 401.7215 551.1481 623.2895 811.7348 901.9547 1008.1697 1035.4278 1133.7347 1210.0515 1250.3736 1327.0812 1356.8412 1441.5487 1467.6315 2191.0285 2208.1546 2976.3225 3010.1721 3031.8045 3073.3552 12.4286 5.1606 5.9315 2.9506 6.2498 2.8703 12.4329 12.0201 4.1856 4.3182 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