Gaussian 09 GINC-KIMIK2068 CBGUSER 000020679 EM64L-G09RevD.01 25-Apr-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 92.0556 0 1 AuxInfo=1/0/N:7,5,6,4,3,2,1/CRV:1.3,3.3,5.2,7.1/rA:15O1NN2CCC3C3HHHHHHHH/rB:;s1s2;s2;s2;s4;s6;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4329.inp" -scrdir="/scratch/" chk=000020679.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 000020679 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 4 4 4 5 5 5 6 6 7 7 3 3 4 5 6 8 9 10 11 12 7 13 14 15 1.237 1.3162 1.4696 1.466 1.4977 1.0993 1.0976 1.0974 1.0973 1.0964 1.3379 1.0876 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 3 3 4 1 2 2 2 6 6 8 2 2 2 10 10 11 4 4 7 6 6 14 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 4 5 5 2 6 8 9 8 9 9 10 11 12 11 12 12 7 13 13 14 15 15 114.0494 111.9831 109.4481 111.2065 111.609 110.8604 109.4567 110.4473 107.3833 106.9061 112.383 111.2303 110.5462 108.0989 108.1596 106.1698 123.9883 117.5745 118.43 120.4089 121.5874 118.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 4 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 8 8 9 9 4 4 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 6 6 6 6 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 1 1 6 8 9 6 8 9 10 11 12 10 11 12 7 13 7 13 7 13 14 15 14 15 -145.0148 90.002 54.4013 -69.1757 173.1353 -179.2788 57.1442 -60.5448 63.7836 -57.5767 -175.265 -63.7053 174.9344 57.246 -120.8025 60.1923 3.0081 -175.9971 119.2353 -59.7699 -179.5139 0.543 -0.5166 179.5403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 70 100 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1674 LenP2D= 6335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.11D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00141 0.00641 0.00716 0.01701 0.02908 0.02929 0.03368 0.04889 0.06588 0.07405 0.07609 0.10335 0.13574 0.15276 0.15815 0.15986 0.16018 0.16093 0.16950 0.18968 0.21954 0.22428 0.26836 0.29190 0.32768 0.33674 0.33840 0.33931 0.34030 0.34244 0.35101 0.35263 0.35467 0.35721 0.38468 0.54057 0.58407 0.88204 RFO step: Lambda=-8.54337101D-09. 1 2 3 0.00114807 0.00000125 0.00000000 0.00000121 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.43085 2.62307 2.79836 2.78133 2.86151 2.09557 2.09975 2.08892 2.08421 2.08931 2.56053 2.07270 2.06922 2.07344 2.03663 2.15122 2.09427 2.00659 1.98671 1.90687 1.86387 1.92184 1.91278 1.86726 1.92891 1.87452 1.93185 1.91494 1.90221 1.91125 2.15245 2.02935 2.09936 2.11630 2.12974 2.03704 3.11133 0.01966 0.23774 -1.91842 2.35097 -2.95205 1.17498 -0.83882 2.12207 0.03364 -2.05201 -0.96803 -3.05646 1.14107 -2.33471 0.87530 -0.18670 3.02331 1.86277 -1.21041 -3.06793 0.08982 0.00262 -3.12282 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00009 -0.00004 0.00006 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00004 -0.00013 0.00013 0.00014 -0.00004 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00021 0.00009 0.00026 0.00024 0.00025 0.00038 0.00036 0.00037 0.00266 0.00259 0.00267 0.00253 0.00247 0.00254 -0.00005 -0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00007 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00002 0.00003 -0.00006 0.00004 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00007 0.00002 0.00003 0.00003 -0.00007 -0.00006 -0.00006 -0.00003 -0.00004 -0.00009 0.00007 0.00006 0.00001 0.00037 0.00038 0.00032 0.00033 0.00038 0.00039 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00005 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00010 -0.00004 0.00008 0.00001 -0.00002 -0.00005 0.00002 0.00002 0.00002 -0.00010 -0.00009 0.00013 0.00016 -0.00006 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00018 0.00016 0.00028 0.00027 0.00028 0.00031 0.00030 0.00031 0.00263 0.00255 0.00257 0.00261 0.00253 0.00255 0.00031 0.00034 0.00030 0.00033 0.00035 0.00038 0.00000 -0.00002 -0.00002 -0.00005 2.43082 2.62309 2.79841 2.78130 2.86149 2.09557 2.09976 2.08892 2.08424 2.08933 2.56053 2.07270 2.06922 2.07344 2.03656 2.15132 2.09423 2.00667 1.98672 1.90685 1.86382 1.92186 1.91280 1.86728 1.92881 1.87443 1.93198 1.91510 1.90215 1.91122 2.15246 2.02934 2.09936 2.11631 2.12972 2.03705 3.11151 0.01981 0.23802 -1.91815 2.35125 -2.95174 1.17528 -0.83851 2.12470 0.03619 -2.04944 -0.96542 -3.05394 1.14363 -2.33439 0.87564 -0.18639 3.02364 1.86312 -1.21003 -3.06792 0.08980 0.00260 -3.12286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.004387 0.001148 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.058109e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 4 4 4 5 5 5 6 6 7 7 3 3 4 5 6 8 9 10 11 12 7 13 14 15 1.2863 1.3881 1.4808 1.4718 1.5142 1.1089 1.1111 1.1054 1.1029 1.1056 1.355 1.0968 1.095 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 3 3 4 1 2 2 2 6 6 8 2 2 2 10 10 11 4 4 7 6 6 14 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 4 5 5 2 6 8 9 8 9 9 10 11 12 11 12 12 7 13 13 14 15 15 116.6901 123.2557 119.9927 114.9689 113.8304 109.2559 106.7918 110.1133 109.5941 106.9864 110.5184 107.4023 110.687 109.7181 108.9887 109.5068 123.3264 116.273 120.2842 121.2552 122.0249 116.7138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 4 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 8 8 9 9 4 4 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 6 6 6 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 1 1 6 8 9 6 8 9 10 11 12 10 11 12 7 13 7 13 7 13 14 15 14 178.2663 1.1262 13.6212 -109.9174 134.7004 -169.14 67.3213 -48.0608 121.5854 1.9272 -117.5716 -55.4642 -175.1225 65.3787 -133.7689 50.1509 -10.6971 173.2227 106.7289 -69.3514 -175.7794 5.1463 0.1501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:7,5,6,4,3,2,1/CRV:1.3,3.3,5.2,7.1/rA:15O1NN2CCC3C3HHHHHHHH/rB:;s1s2;s2;s2;s4;s6;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 2.107244 0.000000 1.236959 1.316248 0.000000 3.353940 1.469639 2.338586 0.000000 2.919821 1.465972 2.307855 2.396575 0.000000 3.657041 2.454440 2.824282 1.497736 3.741104 0.000000 4.463862 3.523717 3.562038 2.504712 4.748654 1.337906 0.000000 3.901376 2.125768 2.714789 1.099302 2.635146 2.145238 2.631486 0.000000 4.127929 2.106954 3.257419 1.097624 2.640623 2.104827 3.175885 1.764943 0.000000 3.484273 2.139782 2.659569 2.708552 1.097428 4.101274 4.871955 2.477425 3.073046 0.000000 2.762978 2.125603 2.597718 3.365316 1.097311 4.569351 5.603194 3.673942 3.626989 1.776693 0.000000 3.809857 2.116460 3.245515 2.628874 1.096412 4.027651 5.130342 2.946392 2.395253 1.776648 1.753940 0.000000 3.726665 2.819693 3.218240 2.221314 4.173853 1.087622 2.087690 3.108214 2.536659 4.756039 4.860852 4.369110 0.000000 5.061691 4.404517 4.332455 3.487291 5.718824 2.105999 1.084569 3.712427 4.074310 5.909309 6.513394 6.096229 2.404787 0.000000 4.853423 3.826860 3.795997 2.761550 4.841406 2.117899 1.084317 2.429583 3.488686 4.717000 5.748920 5.273842 3.067405 1.859135 0.000000 4.4241292 1.8586785 1.4239930 -9.91072 -9.89801 -1.09586 -0.90743 -0.73254 -0.69017 -0.65209 -0.54128 -0.50703 -0.47265 -0.45497 -0.44333 -0.41649 -0.39435 -0.37292 -0.36705 -0.34777 -0.34453 -0.31487 -0.24373 -0.21634 -0.17522 -0.12277 -0.03318 0.08136 0.09081 0.10576 0.12065 0.12711 0.14677 0.14741 0.16601 0.17129 0.19211 0.21889 0.22330 0.23424 0.24605 0.25454 0.29190 0.29625 0.30751 0.32572 0.34197 0.35748 0.37603 0.39172 0.42187 0.46948 0.51358 0.52603 0.56272 0.58751 0.59870 0.64376 0.66311 0.67354 0.73639 0.77714 0.82869 0.84233 0.87367 0.94783 1.00372 1.01299 1.04540 1.10535 1.12834 1.17598 1.22338 1.26629 1.33364 1.44701 1.62420 22.39497 22.53641 22.59321 22.68989 31.31194 31.49551 41.46627 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79597 -14.11168 -14.04359 -9.94240 -9.94127 -9.91072 -9.89801 -1.09586 -0.90743 -0.73254 -0.69017 -0.65209 -0.54128 -0.50703 -0.47265 -0.45497 -0.44333 -0.41649 -0.39435 -0.37292 -0.36705 -0.34777 -0.34453 -0.31487 -0.24373 -0.21634 -0.17522 -0.12277 -0.03318 0.08136 0.09081 0.10576 0.12065 0.12711 0.14677 0.14741 0.16601 0.17129 0.19211 0.21889 0.22330 0.23424 0.24605 0.25454 0.29190 0.29625 0.30751 0.32572 0.34197 0.35748 0.37603 0.39172 0.42187 0.46948 0.51358 0.52603 0.56272 0.58751 0.59870 0.64376 0.66311 0.67354 0.73639 0.77714 0.82869 0.84233 0.87367 0.94783 1.00372 1.01299 1.04540 1.10535 1.12834 1.17598 1.22338 1.26629 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2.16156 1.75731 -0.18700 2.35899 -1.37872 0.24938 -0.02474 -0.00247 -0.06202 0.06954 -0.00354 0.00224 0.00524 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13270 0.85890 0.99353 0.90905 0.97966 1.15457 1.17657 0.27986 0.34550 0.35914 1.15935 0.83071 0.85826 0.66753 0.94998 0.91491 1.18670 0.10763 0.00027 0.35487 1.16023 0.82976 0.94970 0.85587 0.87379 0.88409 1.00824 0.14816 0.04185 0.19843 1.17427 0.81415 0.73998 0.62824 0.80050 0.91219 0.95636 0.04405 0.15013 0.20576 1.17422 0.81434 0.73569 0.68844 0.88126 0.87363 0.95108 0.16628 0.18144 0.19505 1.17444 0.81412 0.76256 0.43282 0.86076 0.80630 0.92951 0.06986 0.12456 0.09405 1.17445 0.81426 0.76101 0.56036 0.87999 0.81834 0.92270 0.17789 0.25351 0.19080 0.51548 0.26357 0.51311 0.25499 0.51408 0.25951 0.51138 0.22707 0.51292 0.24279 0.51833 0.23964 0.51748 0.25687 0.51797 0.25563 -0.9519 -3.6969 0.3066 3.8298 -40.6544 -43.1675 -42.0780 -6.4299 1.3823 -1.1038 1.3122 -1.2008 -0.1113 -6.4299 1.3823 -1.1038 7.0962 -0.4682 -1.9234 -1.8624 1.6277 3.6253 -2.7155 1.8516 -3.4380 2.0075 -710.5188 -295.7532 -86.9892 -21.9426 -1.6004 6.3740 6.5709 1.4176 -1.4725 -175.4932 -132.9498 -62.5847 -1.0285 2.4399 5.9938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:7,5,6,4,3,2,1/CRV:1.3,3.3,5.2,7.1/rA:15O1NN2CCC3C3HHHHHHHH/rB:;s1s2;s2;s2;s4;s6;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 2.255853 0.000000 1.286348 1.388069 0.000000 3.596500 1.480827 2.442558 0.000000 2.739044 1.471818 2.516671 2.556976 0.000000 4.020279 2.509526 2.737670 1.514243 3.874452 0.000000 5.077831 3.660697 3.809180 2.526538 4.991651 1.354974 0.000000 4.175107 2.122660 3.101538 1.108930 2.891373 2.162761 2.649321 0.000000 4.265840 2.092411 3.226084 1.111142 2.717216 2.157792 3.159682 1.784464 0.000000 3.523490 2.128076 3.247271 2.822892 1.105410 4.267708 5.183646 2.721240 3.011178 0.000000 2.237131 2.086544 2.565419 3.450172 1.102919 4.592143 5.727160 3.811844 3.730752 1.805835 0.000000 3.472232 2.130339 3.226722 2.895363 1.105617 4.201693 5.398630 3.382961 2.615078 1.799904 1.803658 0.000000 3.887976 2.800845 2.706346 2.228522 4.169599 1.096824 2.130234 3.123325 2.639160 4.795884 4.747896 4.373100 0.000000 5.720066 4.562560 4.490140 3.525557 5.954426 2.138822 1.094984 3.742028 4.084427 6.226272 6.627335 6.331676 2.476251 0.000000 5.558721 3.995370 4.326671 2.790645 5.172117 2.148627 1.097216 2.451080 3.437473 5.128309 5.963100 5.652011 3.118337 1.866292 0.000000 4.8896205 1.5972280 1.2597030 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1665 LenP2D= 6268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.18D-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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -341.195326823949 -341.241530129200 -0.046203305251 -341.202912045534 0.038618083666 -341.183745602442 0.019166443091 -341.339914787334 -0.156169184892 -341.348544750221 -0.008629962887 -341.349656240397 -0.001111490176 -341.349704242160 -0.000048001763 -341.349714491397 -0.000010249237 -341.349715840531 -0.000001349134 -341.349710627382 0.000005213149 -341.349710612069 0.000000015313 -341.349710639679 -0.000000027610 -341.349710678584 -0.000000038905 -341.349710681617 -0.000000003033 -341.349710681870 -0.000000000253 -341.349710681880 -0.000000000009 -341.349710681885 -0.000000000006 -341.349710682 18 3.405016832303e+02 -1.397935464018e+03 4.157221584111e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 402653184 MDV= 395611974 LenX= 395611974 LenY= 395604137 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. -3.74504942e-01 -1.45448695e+00 1.20637887e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 0.052393807 0.040284895 -0.011167050 -0.013677131 -0.105636424 -0.040729897 -0.042088723 0.071098143 0.049510831 -0.014534137 0.003078051 0.007182450 0.026950135 -0.009899039 -0.016084594 0.003285863 0.000180598 -0.004224273 -0.009451479 0.003000120 0.004658092 -0.003387583 -0.002353999 0.008867260 0.008025952 -0.004741064 -0.004179081 -0.003304509 -0.000781293 0.009095063 0.002654640 0.003131573 -0.000548169 -0.002948206 -0.002135779 -0.002755804 0.003850609 0.001269169 -0.007532143 -0.006731298 0.004172009 -0.000429982 -0.001037942 -0.000666960 0.008337296 0.105636424 0.025306495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -341.412740658941 -341.412788671737 -0.000048012796 -341.412788498932 0.000000172805 -341.412788665601 -0.000000166670 -341.412767879990 0.000020785612 -341.412766802276 0.000001077714 -341.412767940010 -0.000001137734 -341.412767962043 -0.000000022032 -341.412767975034 -0.000000012992 -341.412767975529 -0.000000000495 -341.412767975534 -0.000000000006 -341.412767975540 -0.000000000005 -341.412767976 12 3.398557014328e+02 -1.380520193104e+03 4.074952369642e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 402653184 MDV= 395611974 LenX= 395611974 LenY= 395604137 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.771056 -14.105444 -14.069286 -9.958893 -9.939237 -9.920566 -9.903710 -1.034704 -0.879364 -0.728343 -0.688851 -0.652309 -0.543824 -0.501731 -0.462309 -0.451377 -0.441443 -0.409840 -0.387840 -0.371213 -0.363087 -0.352547 -0.322134 -0.314521 -0.244950 -0.225097 -0.181539 -0.086098 -0.036368 0.068990 0.082438 0.085172 0.105934 0.119065 0.135816 0.145460 0.157019 0.165892 0.177865 0.196286 0.208491 0.212766 0.224082 0.244856 0.278329 0.288204 0.305374 0.313405 0.330025 0.349520 0.376625 0.405359 0.423496 0.492112 0.515346 0.528866 0.542972 0.580398 0.585399 0.621772 0.661778 0.707221 0.752103 0.838303 0.847784 0.859789 0.910098 0.957021 0.964678 1.015171 1.068094 1.080868 1.125906 1.160451 1.179389 1.208791 1.315421 1.427726 1.624928 22.380581 22.509957 22.574693 22.672397 31.293422 31.433814 41.496726 29.117413 22.049563 22.046107 15.958083 15.957185 15.956977 15.957010 2.443496 2.170216 1.574504 1.852930 1.645202 1.644956 1.503470 1.358382 1.403362 1.734701 1.150581 1.230957 1.293476 1.628558 1.334113 1.343154 1.903259 1.233006 1.947849 2.489340 2.471521 1.390176 1.170079 1.474057 2.034073 1.325607 1.180366 1.384685 1.326060 1.169835 1.329752 1.373989 1.388821 1.881776 1.495134 1.424071 1.599141 1.522649 1.562661 1.735426 1.357754 1.749266 1.727147 1.921331 2.509715 2.249290 2.110567 1.953278 2.035910 2.686085 2.226179 2.305867 2.503228 2.252038 2.528575 2.567943 2.738284 2.397657 3.035960 2.933649 2.779236 2.828370 2.612960 2.546576 2.535939 2.718412 3.070528 2.922121 2.919335 3.031970 3.357928 5.003805 57.398981 57.391686 57.395890 57.396424 80.097040 80.056310 105.847338 3.398557014328D+02 PT768.900S 2017-04-25T15:06:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C H H H H H H H H -0.189471 -0.030224 0.049892 -0.425656 -0.661429 -0.068993 -0.553301 0.220949 0.231900 0.226412 0.261546 0.244297 0.242029 0.225653 0.226397 0.00000 -9.92057 -9.90371 -1.03470 -0.87936 -0.72834 -0.68885 -0.65231 -0.54382 -0.50173 -0.46231 -0.45138 -0.44144 -0.40984 -0.38784 -0.37121 -0.36309 -0.35255 -0.32213 -0.31452 -0.24495 -0.22510 -0.18154 -0.08610 -0.03637 0.06899 0.08244 0.08517 0.10593 0.11906 0.13582 0.14546 0.15702 0.16589 0.17787 0.19629 0.20849 0.21277 0.22408 0.24486 0.27833 0.28820 0.30537 0.31340 0.33002 0.34952 0.37662 0.40536 0.42350 0.49211 0.51535 0.52887 0.54297 0.58040 0.58540 0.62177 0.66178 0.70722 0.75210 0.83830 0.84778 0.85979 0.91010 0.95702 0.96468 1.01517 1.06809 1.08087 1.12591 1.16045 1.17939 1.20879 1.31542 1.42773 1.62493 22.38058 22.50996 22.57469 22.67240 31.29342 31.43381 41.49673 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77106 -14.10544 -14.06929 -9.95889 -9.93924 -9.92057 -9.90371 -1.03470 -0.87936 -0.72834 -0.68885 -0.65231 -0.54382 -0.50173 -0.46231 -0.45138 -0.44144 -0.40984 -0.38784 -0.37121 -0.36309 -0.35255 -0.32213 -0.31452 -0.24495 -0.22510 -0.18154 -0.08610 -0.03637 0.06899 0.08244 0.08517 0.10593 0.11906 0.13582 0.14546 0.15702 0.16589 0.17787 0.19629 0.20849 0.21277 0.22408 0.24486 0.27833 0.28820 0.30537 0.31340 0.33002 0.34952 0.37662 0.40536 0.42350 0.49211 0.51535 0.52887 0.54297 0.58040 0.58540 0.62177 0.66178 0.70722 0.75210 0.83830 0.84778 0.85979 0.91010 0.95702 0.96468 1.01517 1.06809 1.08087 1.12591 1.16045 1.17939 1.20879 1.31542 1.42773 1.62493 22.38058 22.50996 22.57469 22.67240 31.29342 31.43381 41.49673 0.58054 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.09088 0.06288 -0.01847 -0.04711 0.02566 -0.02834 -0.03308 -0.00874 -0.03566 -0.04503 0.00761 0.01091 0.02121 -0.00555 0.01140 0.00729 -0.01289 0.00053 0.00012 -0.00566 0.00002 0.00160 -0.00799 -0.01771 0.00203 -0.00360 -0.00941 -0.01229 -0.00922 0.00215 0.00775 0.01051 -0.01446 0.04322 0.03234 0.00968 0.00267 0.00746 -0.00233 -0.00403 -0.00381 -0.01050 -0.00155 -0.00722 0.01628 -0.00859 -0.00755 -0.00047 -0.00620 -0.00873 -0.01254 0.02534 0.01167 -0.00313 -0.00170 -0.00210 -0.00317 -0.00307 -0.00716 -0.00143 -0.00129 0.01053 -0.01058 -0.00185 -0.00227 0.00170 -0.00347 0.01503 -0.00739 0.00432 -0.01283 0.14892 -0.00357 -0.00072 -0.00037 -0.00186 -0.01184 0.00041 -1.73057 0.45934 0.00006 0.00002 0.00002 0.00001 0.00005 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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 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|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13272 0.85894 0.98625 0.92980 0.97558 1.29607 1.03005 0.22995 0.46023 0.39199 1.15943 0.83086 0.85209 0.65961 0.96082 0.91424 1.13076 0.11189 0.03858 0.40346 1.16050 0.82962 0.96135 0.85234 1.01892 0.88628 0.78000 0.06371 0.13636 0.24004 1.17431 0.81426 0.73944 0.63760 0.77639 0.91889 0.95245 0.04590 0.13650 0.19879 1.17421 0.81447 0.73356 0.69238 0.87289 0.88505 0.94595 0.14533 0.16064 0.20178 1.17448 0.81417 0.76499 0.43173 0.86913 0.80225 0.90252 0.03660 0.11225 0.10622 1.17446 0.81432 0.75587 0.58791 0.89443 0.82144 0.89313 0.16057 0.26997 0.20534 0.51116 0.25057 0.50852 0.26913 0.50831 0.25482 0.49949 0.22406 0.50799 0.25131 0.51262 0.24612 0.51228 0.26415 0.51255 0.27194 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C H H H H H H H H -0.291567 -0.061737 0.070888 -0.394527 -0.626252 -0.014341 -0.577433 0.238275 0.222348 0.236867 0.276458 0.240691 0.241264 0.223562 0.215504 0.00000 -6.80607702e-01 -1.64109608e+00 2.17017025e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7299 -4.1712 0.5516 4.5493 -44.0613 -43.9586 -40.3574 -7.0535 0.5235 -0.6173 -1.2688 -1.1662 2.4350 -7.0535 0.5235 -0.6173 -11.2946 1.0250 1.4895 -3.6666 -2.6176 5.5608 -1.3847 2.5386 0.2375 3.9576 -855.6061 -288.7169 -75.2719 -36.3010 9.6139 4.6030 20.6921 12.7869 12.6737 -199.9463 -151.1277 -56.8447 1.3476 9.4889 5.4532 0 -341.412768 9.797E-9 9.153E-6 -0.9433398,-0.8670528,1.8103926,-5.2441202,0.3892113,-0.4589224 C01 [X(C4H8N2O1)] -0.6806077 -1.6410961 0.217017 @ -0.000006782 0.000016695 -0.000001844 0.000037717 0.000003432 0.000002737 0.000011618 -0.000011879 0.000004757 -0.000024307 -0.000001445 0.000002730 -0.000012295 -0.000011309 -0.000014699 0.000004382 0.000002533 0.000002323 0.000001824 0.000006107 0.000001579 0.000000375 0.000000319 -0.000003050 0.000004032 0.000000682 -0.000003670 -0.000004883 -0.000012488 0.000002425 -0.000005826 0.000011061 0.000005309 -0.000006591 -0.000006585 0.000003555 -0.000000892 -0.000000654 -0.000002335 0.000001093 0.000003653 0.000000808 0.000000534 -0.000000121 -0.000000625 92.0556 AuxInfo=1/0/N:7,5,6,4,3,2,1/CRV:1.3,3.3,5.2,7.1/rA:15O1NN2CCC3C3HHHHHHHH/rB:;s1s2;s2;s2;s4;s6;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000020679 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 92.0556 0 1 AuxInfo=1/0/N:7,5,6,4,3,2,1/CRV:1.3,3.3,5.2,7.1/rA:15O1NN2CCC3C3HHHHHHHH/rB:;s1s2;s2;s2;s4;s6;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13529.inp" -scrdir="/scratch/" chk=000020679-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 000020679 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000077 0.000029 0.034325 0.013752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.718514e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 291.7564800618 86 200 86 27 27 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:7,5,6,4,3,2,1/CRV:1.3,3.3,5.2,7.1/rA:15O1NN2CCC3C3HHHHHHHH/rB:;s1s2;s2;s2;s4;s6;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 2.255854 0.000000 1.286349 1.388070 0.000000 3.596501 1.480827 2.442559 0.000000 2.739044 1.471818 2.516671 2.556976 0.000000 4.020279 2.509526 2.737670 1.514243 3.874452 0.000000 5.077831 3.660696 3.809179 2.526538 4.991650 1.354973 0.000000 4.175106 2.122659 3.101538 1.108930 2.891372 2.162761 2.649321 0.000000 4.265840 2.092410 3.226083 1.111142 2.717215 2.157792 3.159682 1.784464 0.000000 3.523490 2.128076 3.247272 2.822892 1.105410 4.267708 5.183646 2.721240 3.011177 0.000000 2.237131 2.086545 2.565420 3.450172 1.102919 4.592144 5.727160 3.811844 3.730752 1.805835 0.000000 3.472232 2.130338 3.226722 2.895363 1.105617 4.201693 5.398629 3.382961 2.615077 1.799904 1.803658 0.000000 3.887977 2.800844 2.706346 2.228522 4.169598 1.096824 2.130233 3.123325 2.639160 4.795884 4.747896 4.373099 0.000000 5.720066 4.562559 4.490140 3.525557 5.954426 2.138822 1.094984 3.742029 4.084427 6.226272 6.627336 6.331676 2.476251 0.000000 5.558721 3.995369 4.326671 2.790645 5.172117 2.148626 1.097217 2.451080 3.437473 5.128309 5.963100 5.652010 3.118337 1.866292 0.000000 C4H8N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:7,5,6,4,3,2,1/CRV:1.3,3.3,5.2,7.1/rA:15O1NN2CCC3C3HHHHHHHH/rB:;s1s2;s2;s2;s4;s6;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 4.8896200 1.5972281 1.2597031 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= 1711 NPrTT= 8686 LenC2= 1665 LenP2D= 6268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.18D-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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -341.233097888321 -340.957201268686 0.275896619635 -341.276990458710 -0.319789190023 -341.406680982764 -0.129690524055 -341.405095486936 0.001585495828 -341.411665840487 -0.006570353551 -341.412670865940 -0.001005025453 -341.412698530833 -0.000027664893 -341.412760333110 -0.000061802277 -341.412760268020 0.000000065089 -341.412760350719 -0.000000082699 -341.412760378187 -0.000000027468 -341.412760388774 -0.000000010586 -341.412760390846 -0.000000002072 -341.412760390859 -0.000000000013 -341.412760390862 -0.000000000003 -341.412760391 16 3.398557724444e+02 -1.380520338799e+03 4.074953259015e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948587. IVT= 41944 IEndB= 41944 NGot= 402653184 MDV= 395611830 LenX= 395611830 LenY= 395603993 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7938182. 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.32D-15 2.08D-09 XBig12= 1.53D+02 7.38D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.32D-15 2.08D-09 XBig12= 1.19D+02 4.30D+00. 45 vectors produced by pass 2 Test12= 3.32D-15 2.08D-09 XBig12= 4.20D-01 1.02D-01. 45 vectors produced by pass 3 Test12= 3.32D-15 2.08D-09 XBig12= 1.10D-04 1.80D-03. 23 vectors produced by pass 4 Test12= 3.32D-15 2.08D-09 XBig12= 5.40D-09 1.37D-05. 3 vectors produced by pass 5 Test12= 3.32D-15 2.08D-09 XBig12= 4.05D-13 7.77D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 206 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.790 -1.483 64.932 6.606 -1.368 42.395 151.875 -30.032 141.759 17.061 0.219 70.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT199.500S 2017-04-25T15:08:01.000+02:00 -18.77105 -14.10543 -14.06928 -9.95889 -9.93924 -9.92057 -9.90371 -1.03470 -0.87936 -0.72834 -0.68885 -0.65231 -0.54382 -0.50173 -0.46231 -0.45137 -0.44144 -0.40984 -0.38784 -0.37121 -0.36308 -0.35255 -0.32213 -0.31452 -0.24495 -0.22509 -0.18154 -0.08610 -0.03637 0.06900 0.08244 0.08518 0.10593 0.11906 0.13582 0.14546 0.15702 0.16590 0.17786 0.19629 0.20852 0.21280 0.22408 0.24487 0.27832 0.28821 0.30539 0.31341 0.33003 0.34952 0.37663 0.40535 0.42352 0.49214 0.51535 0.52888 0.54298 0.58041 0.58544 0.62179 0.66176 0.70722 0.75211 0.83830 0.84782 0.85979 0.91009 0.95701 0.96466 1.01519 1.06809 1.08087 1.12591 1.16045 1.17939 1.20878 1.31543 1.42774 1.62493 22.38058 22.50996 22.57470 22.67240 31.29343 31.43382 41.49673 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C H H H H H H H H -0.291573 -0.061789 0.070882 -0.394423 -0.626232 -0.014382 -0.577406 0.238250 0.222329 0.236871 0.276452 0.240692 0.241280 0.223540 0.215510 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O N N C C C C -0.291573 -0.061789 0.070882 0.066156 0.127783 0.226898 -0.138357 0.00000 -6.33687505e-01 1.67084618e+00 1.01208584e-01 8.47897903e+01 -1.48270440e+00 6.49315864e+01 6.60636423e+00 -1.36828213e+00 4.23947344e+01 -12.4109 -5.3358 -0.0002 0.0002 0.0008 4.5940 56.2570 84.5882 93.5656 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 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 56.1627 84.5669 93.5626 184.0833 231.4466 325.9788 372.0947 400.8358 418.6412 574.0858 697.1144 814.4741 916.0358 943.7079 956.7357 983.7243 996.5332 1092.7735 1129.5006 1155.6912 1230.5232 1252.7857 1287.6755 1337.4264 1356.2937 1402.1979 1431.4398 1458.8323 1478.6674 1479.1291 1660.7632 2948.6743 2977.7370 3000.0170 3064.1421 3093.1365 3098.6496 3134.6627 3203.9081 2.5033 1.1191 2.6552 3.1426 3.3832 3.0893 6.6854 2.4025 3.5110 1.6337 3.0811 5.2344 1.5019 1.4737 1.5376 2.5208 1.1807 1.3113 2.3705 1.9160 1.2736 3.5924 1.2619 3.7521 1.7438 1.2380 1.2022 1.0685 1.0493 1.0795 4.7101 1.0592 1.0328 1.1004 1.1020 1.0618 1.0990 1.0941 1.1139 0.0047 0.0047 0.0137 0.0627 0.1068 0.1934 0.5454 0.2274 0.3625 0.3172 0.8822 2.0459 0.7425 0.7733 0.8292 1.4373 0.6908 0.9226 1.7818 1.5077 1.1362 3.3219 1.2328 3.9543 1.8899 1.4341 1.4514 1.3397 1.3518 1.3915 7.6541 5.4261 5.3954 5.8352 6.0961 5.9852 6.2170 6.3339 6.7369 0.2929 0.3030 1.0162 3.9469 7.2590 4.8354 2.0773 0.4736 2.1424 7.2813 2.8985 16.4596 15.6664 72.6572 28.2103 126.8964 8.8865 2.3907 29.3101 16.0252 19.2682 6.5520 1.2249 114.6576 19.2421 29.7189 15.1211 10.7620 23.0888 22.0804 12.5720 28.5805 39.3198 25.0759 26.1161 8.1031 2.6361 4.1607 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