Gaussian 09 GINC-KIMIK2068 CBGUSER 000021567 EM64L-G09RevD.01 26-Apr-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 128.08769999999998 0 1 AuxInfo=1/0/N:10,9,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:8.2,10.1/rA:24O1NN2CCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s5;s6;s7s8;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26578.inp" -scrdir="/scratch/" chk=000021567.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 000021567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 3 3 4 10 5 6 11 7 12 13 8 14 15 9 16 17 9 18 19 20 21 22 23 24 1.2368 1.3176 1.4616 1.4708 1.5328 1.5326 1.1014 1.5279 1.0986 1.0968 1.5277 1.0949 1.098 1.526 1.0959 1.097 1.526 1.0971 1.0959 1.0958 1.0971 1.0969 1.0986 1.0946 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 3 4 1 2 2 2 5 5 6 4 4 4 7 7 12 4 4 4 8 8 14 5 5 5 9 9 16 6 6 6 9 9 18 7 7 7 8 8 20 2 2 2 22 22 23 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 10 10 2 5 6 11 6 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 112.1341 113.9036 109.5723 111.3448 109.864 109.8699 110.1044 111.133 107.655 108.1717 111.3635 110.3208 112.0304 108.7572 107.109 107.0831 111.3594 112.1231 110.4317 106.2333 109.1529 107.3575 111.6419 109.6608 109.4585 109.5905 109.4372 106.9358 111.6318 109.4738 109.6798 109.4164 109.5932 106.93 111.6627 109.6619 109.3923 109.6734 109.3884 106.9449 112.6606 110.8355 111.8709 107.1039 109.5493 104.3962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 4 10 3 3 3 10 10 10 3 3 3 4 4 4 2 2 2 6 6 6 11 11 11 2 2 2 5 5 5 11 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 144 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3784 LenP2D= 13577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.44D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00294 0.00581 0.00597 0.00702 0.00765 0.01950 0.02025 0.03797 0.04004 0.04062 0.04163 0.04367 0.04828 0.04886 0.04977 0.05487 0.05603 0.05733 0.06185 0.06748 0.06996 0.07448 0.07901 0.08108 0.08117 0.08146 0.08162 0.08288 0.09033 0.12080 0.12156 0.14452 0.14706 0.14950 0.15682 0.16727 0.18937 0.21461 0.22099 0.26850 0.28224 0.28516 0.28862 0.29765 0.29877 0.30592 0.32584 0.33657 0.33850 0.33894 0.33969 0.34005 0.34014 0.34048 0.34135 0.34146 0.34166 0.34205 0.34272 0.34368 0.35132 0.38595 0.42046 0.50357 0.79368 RFO step: Lambda=-6.51590438D-09. 1 2 3 0.00103267 0.00000174 0.00000000 0.00000169 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.44502 2.60203 2.81064 2.78944 2.92129 2.93608 2.10176 2.92461 2.08798 2.08871 2.92458 2.09272 2.09378 2.92506 2.09116 2.09778 2.92403 2.09778 2.09132 2.09172 2.09613 2.07992 2.08661 2.08922 2.05844 2.10406 2.11899 1.98276 1.96483 1.93871 1.85606 1.93157 1.88279 1.88574 1.91670 1.91225 1.91743 1.92104 1.93548 1.86016 1.93082 1.92563 1.88976 1.92379 1.92004 1.87262 1.94897 1.90805 1.91368 1.92230 1.90782 1.86093 1.94309 1.90728 1.91428 1.90796 1.92747 1.86188 1.94059 1.92351 1.90471 1.92237 1.90567 1.86530 1.89963 1.91224 1.93860 1.92539 1.91864 1.86940 -3.08226 -0.00235 -0.34293 1.83435 -2.40117 2.86089 -1.24501 0.80265 3.01928 0.91259 -1.14922 -0.18616 -2.29285 1.92853 -3.08765 1.08356 -0.95439 1.01435 -1.09763 -3.13558 -1.04523 3.12597 1.08802 3.07763 0.94421 -1.10031 -1.00964 3.14012 1.09560 1.04815 -1.08528 -3.12980 -0.99411 -3.12578 1.12312 1.11256 -1.01910 -3.05339 -3.11660 1.03492 -0.99937 0.97101 -1.13827 3.10958 3.10551 0.99623 -1.03910 -1.11610 3.05781 1.02248 0.96284 3.09963 -1.14029 3.08629 -1.06011 0.98316 -1.15779 0.97900 3.02226 -0.94664 -3.08408 1.15593 1.16223 -0.97521 -3.01839 -3.07761 1.06814 -0.97504 0.00001 0.00002 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 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00003 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00010 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00010 0.00017 -0.00008 0.00013 0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00005 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00022 0.00012 0.00005 -0.00006 0.00010 0.00030 0.00005 -0.00020 -0.00016 -0.00019 0.00004 0.00009 0.00006 -0.00335 -0.00328 -0.00334 -0.00361 -0.00355 -0.00360 0.00004 0.00005 0.00005 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00005 0.00008 0.00005 0.00009 0.00013 0.00010 0.00007 0.00011 0.00008 -0.00005 -0.00005 -0.00006 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 -0.00003 -0.00006 -0.00006 -0.00004 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00006 0.00006 0.00006 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00005 -0.00013 -0.00011 -0.00013 -0.00010 0.00007 0.00006 0.00008 0.00003 0.00003 0.00002 -0.00016 -0.00016 -0.00017 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00009 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 -0.00011 0.00015 -0.00006 0.00013 -0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00005 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00020 0.00009 0.00004 -0.00006 0.00011 0.00035 -0.00008 -0.00032 -0.00028 -0.00029 0.00011 0.00015 0.00013 -0.00332 -0.00326 -0.00332 -0.00377 -0.00371 -0.00377 0.00004 0.00005 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00005 0.00011 0.00007 0.00008 0.00014 0.00010 0.00007 0.00013 0.00008 -0.00005 -0.00005 -0.00006 -0.00005 -0.00004 -0.00006 -0.00004 -0.00003 -0.00005 -0.00004 -0.00005 -0.00003 -0.00007 -0.00007 -0.00005 -0.00007 -0.00007 -0.00006 0.00006 0.00005 0.00006 0.00005 0.00004 0.00005 0.00006 0.00005 0.00006 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 2.44499 2.60212 2.81065 2.78944 2.92130 2.93608 2.10176 2.92461 2.08798 2.08872 2.92459 2.09272 2.09379 2.92506 2.09116 2.09778 2.92402 2.09778 2.09132 2.09172 2.09613 2.07995 2.08659 2.08922 2.05833 2.10420 2.11893 1.98288 1.96483 1.93875 1.85604 1.93158 1.88279 1.88572 1.91671 1.91225 1.91741 1.92103 1.93549 1.86017 1.93083 1.92564 1.88978 1.92374 1.92004 1.87264 1.94894 1.90805 1.91369 1.92231 1.90783 1.86093 1.94311 1.90726 1.91427 1.90796 1.92748 1.86188 1.94057 1.92352 1.90471 1.92236 1.90568 1.86530 1.89966 1.91204 1.93869 1.92543 1.91858 1.86951 -3.08191 -0.00243 -0.34325 1.83407 -2.40147 2.86101 -1.24486 0.80279 3.01596 0.90934 -1.15254 -0.18993 -2.29655 1.92476 -3.08760 1.08361 -0.95434 1.01434 -1.09763 -3.13559 -1.04522 3.12599 1.08804 3.07768 0.94432 -1.10024 -1.00956 3.14027 1.09570 1.04821 -1.08515 -3.12972 -0.99417 -3.12583 1.12306 1.11251 -1.01915 -3.05345 -3.11664 1.03488 -0.99942 0.97096 -1.13831 3.10956 3.10544 0.99616 -1.03916 -1.11617 3.05774 1.02242 0.96290 3.09968 -1.14023 3.08634 -1.06007 0.98321 -1.15772 0.97905 3.02233 -0.94667 -3.08411 1.15589 1.16220 -0.97525 -3.01842 -3.07763 1.06810 -0.97507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.006038 0.001033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.616818e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 3 3 4 10 5 6 11 7 12 13 8 14 15 9 16 17 9 18 19 20 21 22 23 24 1.2938 1.3769 1.4873 1.4761 1.5459 1.5537 1.1122 1.5476 1.1049 1.1053 1.5476 1.1074 1.108 1.5479 1.1066 1.1101 1.5473 1.1101 1.1067 1.1069 1.1092 1.1006 1.1042 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 3 4 1 2 2 2 5 5 6 4 4 4 7 7 12 4 4 4 8 8 14 5 5 5 9 9 16 6 6 6 9 9 18 7 7 7 8 8 20 2 2 2 22 22 23 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 4 10 3 3 3 10 10 10 3 3 3 4 4 4 2 2 2 6 6 6 11 11 11 2 2 2 5 5 5 11 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 1 1 5 6 11 5 6 11 22 23 24 22 23 24 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 9 18 19 9 18 19 9 18 19 8 20 21 8 20 21 8 20 21 7 20 21 7 20 21 7 20 -176.6006 -0.1344 -19.6485 105.1004 -137.5771 163.9172 -71.3339 45.9886 172.9918 52.2877 -65.8454 -10.6663 -131.3703 110.4965 -176.9091 62.0834 -54.6827 58.1179 -62.8896 -179.6556 -59.8873 179.1051 62.3391 176.3353 54.0991 -63.0434 -57.8479 179.9159 62.7734 60.0544 -62.1818 -179.3243 -56.9586 -179.0939 64.3499 63.7451 -58.3902 -174.9464 -178.5682 59.2965 -57.2597 55.6345 -65.2179 178.166 177.9323 57.08 -59.5361 -63.948 175.1996 58.5835 55.1668 177.5956 -65.3339 176.8316 -60.7396 56.3308 -66.3363 56.0925 173.163 -54.2385 -176.705 66.2297 66.591 -55.8755 -172.9408 -176.3338 61.1997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:10,9,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:8.2,10.1/rA:24O1NN2CCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s5;s6;s7s8;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.109974 0.000000 1.236763 1.317625 0.000000 3.352086 1.461580 2.307281 0.000000 3.631977 2.451116 2.739968 1.532754 0.000000 4.494427 2.451111 3.634579 1.532642 2.528287 0.000000 5.151446 3.808864 4.196017 2.527831 1.527872 2.952717 0.000000 5.791023 3.808686 4.827049 2.527559 2.952771 1.527731 2.525235 0.000000 5.958718 4.287012 5.047646 2.954748 2.526440 2.526192 1.526016 1.526041 0.000000 2.905762 1.470754 2.338744 2.395739 3.757507 2.837450 4.923314 4.263370 5.151268 0.000000 3.853194 2.110885 2.653446 1.101360 2.141562 2.148218 2.766399 2.771146 3.318825 2.648076 0.000000 3.569541 2.679549 3.007855 2.173878 1.098583 2.825375 2.149592 3.374839 2.813290 4.058903 3.061773 0.000000 3.376508 2.760405 2.504647 2.193995 1.096839 3.493879 2.126846 3.938724 3.450569 4.109827 2.480793 1.765751 0.000000 4.854215 2.769028 4.017979 2.193569 3.492123 1.094905 3.930854 2.113763 3.440773 2.550046 2.484725 3.846956 4.350858 0.000000 4.489489 2.676859 3.883735 2.174773 2.831275 1.098036 3.382528 2.154157 2.821564 3.162365 3.066945 2.686867 3.849746 1.766872 0.000000 5.637483 4.601758 4.810301 3.474129 2.159151 3.937975 1.095851 3.469098 2.156626 5.841912 3.770147 2.442596 2.456122 4.963410 4.187706 0.000000 5.529143 4.159391 4.439557 2.818439 2.157444 3.379039 1.097026 2.820966 2.155544 5.121647 2.607236 3.054230 2.423748 4.174416 4.068158 1.762028 0.000000 6.162830 4.158966 5.073167 2.817857 3.378492 2.157597 2.820517 1.097134 2.155380 4.450667 2.612154 4.061439 4.184643 2.406752 3.057197 3.817950 2.674206 0.000000 6.608882 4.601928 5.728584 3.474095 3.938393 2.159296 3.469168 1.095885 2.156707 4.881753 3.776163 4.179668 4.970532 2.444713 2.446530 4.290276 3.818255 1.762076 0.000000 6.998621 5.326064 6.044827 3.939049 3.471157 3.471040 2.157513 2.157681 1.095820 6.130411 4.115523 3.809980 4.265461 4.253286 3.817970 2.500631 2.451756 2.451792 2.500653 0.000000 6.021434 4.494668 5.290040 3.382896 2.820288 2.819810 2.155023 2.154995 1.097096 5.433188 4.017306 2.663470 3.798457 3.792682 2.672670 2.450167 3.057278 3.057187 2.450431 1.762164 0.000000 3.586691 2.146985 2.789646 2.612009 4.054156 3.106570 5.030405 4.303992 5.299786 1.096942 2.389819 4.603670 4.322905 2.652179 3.735713 6.018234 4.993998 4.213860 4.970068 6.170953 5.781612 0.000000 2.682951 2.125938 2.541730 3.356653 4.566065 3.884297 5.857241 5.343249 6.173633 1.098648 3.608805 4.757379 4.764794 3.588417 4.058229 6.708520 6.073015 5.548172 5.935355 7.178591 6.385982 1.766124 0.000000 3.703143 2.135585 3.256028 2.782772 4.175115 2.606825 5.199318 4.050701 5.107701 1.094611 3.189478 4.337067 4.751342 2.080984 2.736310 6.144562 5.501259 4.360061 4.439467 6.071212 5.280376 1.790259 1.732972 0.000000 2.6378386 0.8496296 0.6840052 -9.89705 -9.89270 -9.88770 -9.88720 -9.88653 -1.08856 -0.90275 -0.76411 -0.69630 -0.68398 -0.67164 -0.58511 -0.55306 -0.51533 -0.50486 -0.46966 -0.44793 -0.43789 -0.41462 -0.39936 -0.39164 -0.38444 -0.36888 -0.35849 -0.34361 -0.32970 -0.32687 -0.31440 -0.30486 -0.28113 -0.27179 -0.26664 -0.21423 -0.17180 -0.11347 0.07792 0.08969 0.09493 0.09953 0.10765 0.11013 0.12529 0.13517 0.13823 0.15388 0.16181 0.17925 0.18120 0.18596 0.19004 0.19822 0.20493 0.21079 0.21270 0.21600 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78614 -14.10460 -14.04015 -9.93559 -9.93492 -9.89705 -9.89270 -9.88770 -9.88720 -9.88653 -1.08856 -0.90275 -0.76411 -0.69630 -0.68398 -0.67164 -0.58511 -0.55306 -0.51533 -0.50486 -0.46966 -0.44793 -0.43789 -0.41462 -0.39936 -0.39164 -0.38444 -0.36888 -0.35849 -0.34361 -0.32970 -0.32687 -0.31440 -0.30486 -0.28113 -0.27179 -0.26664 -0.21423 -0.17180 -0.11347 0.07792 0.08969 0.09493 0.09953 0.10765 0.11013 0.12529 0.13517 0.13823 0.15388 0.16181 0.17925 0.18120 0.18596 0.19004 0.19822 0.20493 0.21079 0.21270 0.21600 0.22589 0.23479 0.24880 0.26400 0.27711 0.29215 0.30797 0.31017 0.31465 0.32691 0.34150 0.35432 0.36777 0.37641 0.40956 0.41937 0.43890 0.44364 0.47081 0.48192 0.49164 0.50749 0.52323 0.53957 0.55475 0.58550 0.63170 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6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13267 0.85891 0.99046 0.90808 1.04386 1.17891 1.09548 0.26228 0.41938 0.31721 1.15936 0.83059 0.85293 0.72738 0.94798 0.91201 1.18775 0.08553 0.00255 0.36476 1.16021 0.82976 0.94745 0.85686 0.83436 0.95034 0.98898 0.05951 0.15739 0.17696 1.17433 0.81405 0.73651 0.51465 0.78150 0.90905 0.92192 -0.03623 0.02803 0.13306 1.17423 0.81418 0.72309 0.62688 0.88744 0.87628 0.92399 0.10596 0.13735 0.21069 1.17423 0.81419 0.72343 0.61961 0.87535 0.89805 0.91450 0.08894 0.16478 0.20111 1.17425 0.81424 0.72310 0.61204 0.86485 0.90492 0.91007 0.07614 0.14622 0.19420 1.17425 0.81423 0.72314 0.61557 0.86988 0.89226 0.91700 0.09811 0.11247 0.19996 1.17425 0.81426 0.72472 0.60270 0.90697 0.86300 0.90978 0.15193 0.05155 0.19131 1.17420 0.81432 0.73406 0.70522 0.95647 0.80397 0.94732 0.22602 0.12934 0.19970 0.51964 0.25108 0.51514 0.26890 0.51587 0.24424 0.52248 0.25970 0.51521 0.26125 0.51930 0.26974 0.51868 0.28191 0.51859 0.28226 0.51936 0.27292 0.52003 0.27512 0.51826 0.28345 0.51457 0.25875 0.51101 0.23436 0.51453 0.22459 2.9692 -2.7186 -0.9219 4.1299 -69.5390 -59.2341 -61.8837 7.5301 2.7460 0.8968 -5.9867 4.3182 1.6685 7.5301 2.7460 0.8968 10.5624 3.3679 1.6783 -5.7150 -18.8727 -7.4189 -2.0308 1.6642 2.1213 -1.2504 -1613.6999 -529.4831 -136.2876 42.6517 18.2166 -7.8472 -0.9926 -4.3225 2.7486 -348.1909 -285.1810 -113.3977 -1.9347 0.3038 -6.0247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:10,9,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:8.2,10.1/rA:24O1NN2CCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s5;s6;s7s8;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.235327 0.000000 1.293850 1.376936 0.000000 3.600031 1.487327 2.455042 0.000000 4.058052 2.523356 2.770867 1.545880 0.000000 4.454922 2.507680 3.426869 1.553708 2.549400 0.000000 5.591892 3.870056 4.302652 2.531248 1.547636 2.976020 0.000000 5.890943 3.869511 4.757288 2.550173 2.992351 1.547624 2.553702 0.000000 6.204605 4.384192 4.948251 2.981584 2.561264 2.555680 1.547875 1.547328 0.000000 2.646756 1.476106 2.478157 2.584440 3.899154 3.232079 5.094664 4.614730 5.467901 0.000000 4.266598 2.092885 3.242809 1.112205 2.163858 2.172916 2.740736 2.767209 3.313237 2.731394 0.000000 3.849740 2.795666 2.600874 2.180478 1.104912 2.809025 2.188496 3.388915 2.840233 4.254432 3.082769 0.000000 3.949785 2.743748 2.771164 2.184586 1.105299 3.509464 2.199331 4.001948 3.524549 4.066722 2.509916 1.771858 0.000000 4.629891 2.726166 3.830734 2.199090 3.513580 1.107421 3.984785 2.192381 3.516731 2.907674 2.526604 3.815663 4.356619 0.000000 4.257246 2.764724 3.285903 2.172852 2.791685 1.107983 3.370278 2.190043 2.835733 3.626015 3.081116 2.595866 3.792324 1.784231 0.000000 6.145873 4.689989 4.868987 3.490842 2.180166 3.977808 1.106594 3.513523 2.190889 6.009063 3.753162 2.507797 2.526370 5.029450 4.190406 0.000000 6.049204 4.164412 4.805510 2.805292 2.186944 3.397472 1.110098 2.843833 2.182808 5.198230 2.551070 3.101883 2.520145 4.230572 4.062319 1.777562 0.000000 6.344466 4.167986 5.240557 2.827376 3.420646 2.182183 2.845995 1.110098 2.182429 4.707531 2.585508 4.084463 4.258376 2.504084 3.100831 3.855054 2.686777 0.000000 6.597504 4.682674 5.536880 3.509789 3.990326 2.184829 3.515896 1.106680 2.194259 5.299486 3.783518 4.204739 5.042718 2.524338 2.515206 4.357819 3.857112 1.778261 0.000000 7.293188 5.424055 6.029524 3.977195 3.520140 3.515218 2.191994 2.190677 1.106892 6.445158 4.116950 3.852702 4.366437 4.357519 3.851844 2.538762 2.498026 2.495267 2.544770 0.000000 6.162144 4.624531 4.941559 3.412896 2.841356 2.843062 2.179845 2.180080 1.109225 5.803680 4.023601 2.672537 3.847219 3.849081 2.674087 2.495119 3.093142 3.093149 2.497156 1.779990 0.000000 3.720886 2.107048 3.369197 2.625307 4.091723 3.105295 5.019223 4.267192 5.294688 1.100645 2.388600 4.650205 4.336125 2.589747 3.781992 6.027016 4.935302 4.128943 4.934834 6.161649 5.802816 0.000000 2.534665 2.118882 2.731359 3.362898 4.474769 4.258161 5.753687 5.597712 6.333619 1.104188 3.382764 4.850402 4.378126 3.998611 4.634028 6.588280 5.783238 5.624241 6.348104 7.304522 6.688731 1.809584 0.000000 2.733852 2.138868 2.844735 3.257072 4.574160 3.486696 5.774529 4.965006 5.928718 1.105568 3.601642 4.723064 4.880090 2.981203 3.641628 6.689111 6.005777 5.192947 5.461046 6.931722 6.120065 1.806452 1.777573 0.000000 2.6791742 0.7643655 0.6624706 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3774 LenP2D= 13468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.91D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -458.886628317923 -458.971363658187 -0.084735340264 -458.971826878678 -0.000463220491 -458.716953589317 0.254873289361 -459.117015859374 -0.400062270057 -459.139522220217 -0.022506360843 -459.144086992243 -0.004564772026 -459.144171925947 -0.000084933705 -459.144188071975 -0.000016146028 -459.144188580313 -0.000000508337 -459.144388657488 -0.000200077176 -459.144388832861 -0.000000175372 -459.144388818800 0.000000014061 -459.144388835068 -0.000000016269 -459.144388837687 -0.000000002619 -459.144388838042 -0.000000000355 -459.144388838071 -0.000000000029 -459.144388838070 0.000000000001 -459.144388838 18 4.578236379858e+02 -2.214533556881e+03 7.253786061105e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 402653184 MDV= 368499003 LenX= 368499003 LenY= 368482178 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16815852e+00 -1.06956386e+00 -3.62713618e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.067882716 0.009878302 0.020835695 0.055495236 -0.081721047 0.007536580 -0.001098137 0.076987212 -0.033715333 0.015914705 0.008603748 -0.002828586 0.005580773 0.007658223 -0.000122761 0.005212380 -0.004509150 -0.000263670 0.003065200 -0.000481275 0.000886475 0.003214058 0.002299544 0.000975272 0.006322501 0.000964931 -0.000840790 -0.026818395 -0.019410220 0.020586871 0.000527065 -0.001721786 -0.010645161 -0.002942669 -0.001436136 0.006275263 -0.008253366 0.000052529 -0.001588897 -0.005455048 -0.004979917 -0.001264656 -0.003310846 0.001954038 0.006067212 0.001420902 0.006855122 0.000866335 0.001183215 -0.000013719 -0.008153843 0.001050750 -0.001262354 -0.007825523 0.003144861 -0.006006678 0.002441857 0.007727899 0.000838064 -0.000918140 -0.000043782 0.000874691 0.007803267 0.005705333 0.000986682 -0.008108109 -0.003895776 0.004371311 0.000903671 0.004135856 -0.000782118 0.001096974 0.081721047 0.018609826 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -459.206278226918 -459.206317795266 -0.000039568348 -459.206317639225 0.000000156041 -459.206317737997 -0.000000098772 -459.206460658174 -0.000142920177 -459.206460509694 0.000000148481 -459.206460643801 -0.000000134108 -459.206460839084 -0.000000195283 -459.206460846364 -0.000000007280 -459.206460847202 -0.000000000838 -459.206460847246 -0.000000000043 -459.206460847252 -0.000000000006 -459.206460847 12 4.569530586190e+02 -2.189242352450e+03 7.133572129992e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 402653184 MDV= 368499003 LenX= 368499003 LenY= 368482178 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= 8256 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758402 -14.092940 -14.060641 -9.952729 -9.935551 -9.905337 -9.902123 -9.897994 -9.897431 -9.896944 -1.023116 -0.869468 -0.758921 -0.686857 -0.682940 -0.672883 -0.586757 -0.556171 -0.517264 -0.496008 -0.458050 -0.437568 -0.427938 -0.414348 -0.395357 -0.394033 -0.377742 -0.356592 -0.346668 -0.343408 -0.338432 -0.316234 -0.310552 -0.301539 -0.286802 -0.279492 -0.272969 -0.216702 -0.170918 -0.075608 0.069382 0.080222 0.085148 0.089963 0.102869 0.103390 0.111104 0.127856 0.133209 0.142036 0.147910 0.164206 0.167342 0.177716 0.184882 0.187401 0.195397 0.197392 0.201535 0.206961 0.222990 0.230194 0.237613 0.245378 0.257354 0.274205 0.290590 0.299986 0.309644 0.320988 0.336653 0.343855 0.360582 0.370246 0.383846 0.412321 0.432993 0.436174 0.454684 0.462548 0.478212 0.487517 0.504763 0.523068 0.547773 0.598958 0.612875 0.659535 0.682833 0.706325 0.734725 0.739078 0.778502 0.842668 0.861143 0.899815 0.940869 0.958112 0.959615 0.980901 0.999671 1.027455 1.072019 1.079976 1.103585 1.111189 1.126390 1.153687 1.175187 1.181607 1.198141 1.206493 1.234910 1.308731 1.383208 1.441408 1.526538 1.670195 22.447710 22.533924 22.583387 22.595702 22.648482 22.663971 22.677194 31.341179 31.479262 41.522129 29.117429 22.049256 22.045006 15.959446 15.957289 15.957435 15.958425 15.958370 15.957078 15.958466 2.408143 2.173432 1.395084 1.585661 1.574879 1.590703 1.629565 1.376724 1.428254 1.418326 1.292180 1.627188 1.486315 1.097266 1.042002 1.069880 1.275639 1.318354 1.411425 1.297060 1.333563 1.204252 1.346080 1.786778 1.177017 1.306810 1.346316 2.043796 2.515637 2.491962 1.338557 1.342015 1.340716 1.121592 1.274799 1.097917 1.385435 1.164060 1.296783 1.225286 1.243046 1.826389 1.359443 1.424396 1.299591 1.355247 1.625190 1.400893 1.679148 1.284521 1.212851 1.746878 1.234961 1.508508 1.661469 1.612620 1.320288 1.588953 1.657117 1.426542 1.990531 1.357801 1.459169 2.148147 1.904165 2.184665 2.246995 2.508837 2.423999 2.413022 2.140029 2.324714 2.158505 2.320369 2.207699 2.188054 2.051584 2.198752 1.511765 2.122678 2.483079 2.054066 2.392970 3.015085 2.969950 2.659986 2.679150 2.912649 3.040374 2.939073 3.054081 2.960411 2.609224 2.680105 2.619425 2.609254 2.713992 2.688290 2.968367 2.793046 2.703885 2.827573 2.880438 3.126998 3.040942 3.002954 3.604759 5.016313 57.419421 57.396005 57.412844 57.412487 57.368122 57.380083 57.388591 80.086002 80.062181 105.845988 4.569530586190D+02 PT2493.100S 2017-04-26T07:27:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N C C C C C C C H H H H H H H H H H H H H H -0.207255 -0.070850 0.038181 0.023115 -0.480092 -0.474184 -0.420020 -0.416874 -0.390465 -0.690627 0.229275 0.215958 0.239891 0.217820 0.223544 0.210963 0.199415 0.199153 0.207717 0.204851 0.198293 0.226681 0.254628 0.260883 0.00000 -9.90534 -9.90212 -9.89799 -9.89743 -9.89694 -1.02312 -0.86947 -0.75892 -0.68686 -0.68294 -0.67288 -0.58676 -0.55617 -0.51726 -0.49601 -0.45805 -0.43757 -0.42794 -0.41435 -0.39536 -0.39403 -0.37774 -0.35659 -0.34667 -0.34341 -0.33843 -0.31623 -0.31055 -0.30154 -0.28680 -0.27949 -0.27297 -0.21670 -0.17092 -0.07561 0.06938 0.08022 0.08515 0.08996 0.10287 0.10339 0.11110 0.12786 0.13321 0.14204 0.14791 0.16421 0.16734 0.17772 0.18488 0.18740 0.19540 0.19739 0.20153 0.20696 0.22299 0.23019 0.23761 0.24538 0.25735 0.27421 0.29059 0.29999 0.30964 0.32099 0.33665 0.34386 0.36058 0.37025 0.38385 0.41232 0.43299 0.43617 0.45468 0.46255 0.47821 0.48752 0.50476 0.52307 0.54777 0.59896 0.61287 0.65954 0.68283 0.70633 0.73473 0.73908 0.77850 0.84267 0.86114 0.89982 0.94087 0.95811 0.95962 0.98090 0.99967 1.02746 1.07202 1.07998 1.10359 1.11119 1.12639 1.15369 1.17519 1.18161 1.19814 1.20649 1.23491 1.30873 1.38321 1.44141 1.52654 1.67020 22.44771 22.53392 22.58339 22.59570 22.64848 22.66397 22.67719 31.34118 31.47926 41.52213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13271 0.85894 0.98488 0.93243 0.92420 1.25662 1.12040 0.22384 0.44356 0.42091 1.15942 0.83077 0.84530 0.70872 0.97238 0.98381 1.05119 0.12753 0.15956 0.25461 1.16045 0.82965 0.95418 0.87032 0.90282 0.97280 0.82223 0.02291 0.21305 0.20317 1.17440 0.81411 0.73507 0.54906 0.74893 0.90939 0.91918 -0.04791 0.05384 0.14257 1.17427 0.81421 0.72381 0.63112 0.87845 0.85706 0.93108 0.10312 0.11089 0.21376 1.17431 0.81421 0.72466 0.62621 0.86228 0.89366 0.90050 0.06342 0.15915 0.18432 1.17430 0.81425 0.72107 0.63254 0.85389 0.90231 0.89815 0.07284 0.15915 0.17725 1.17430 0.81427 0.72293 0.62643 0.86112 0.88159 0.91128 0.09093 0.11494 0.19425 1.17430 0.81429 0.72332 0.62297 0.89916 0.85146 0.90316 0.15535 0.06108 0.18808 1.17423 0.81443 0.73611 0.69009 0.92964 0.83612 0.92985 0.16833 0.15051 0.21705 0.51457 0.27667 0.51090 0.26362 0.51305 0.26665 0.51576 0.27851 0.51144 0.27450 0.51438 0.27729 0.51348 0.29469 0.51307 0.29428 0.51425 0.27802 0.51486 0.28213 0.51299 0.28867 0.51145 0.26578 0.50448 0.23171 0.50572 0.23728 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N C C C C C C C H H H H H H H H H H H H H H -0.298492 -0.093272 0.048444 0.001354 -0.437777 -0.402719 -0.405742 -0.392041 -0.393168 -0.646367 0.208766 0.225480 0.220297 0.205726 0.214060 0.208332 0.191828 0.192642 0.207724 0.203014 0.198337 0.222766 0.263814 0.256996 0.00000 1.49392371e+00 -8.37261980e-01 -9.69290725e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7972 -2.1281 -2.4637 5.0017 -72.5895 -59.0571 -62.1471 4.9268 7.4021 -0.4892 -7.9916 5.5408 2.4509 4.9268 7.4021 -0.4892 26.0097 15.6330 -17.2436 -9.3910 -5.1373 -27.8584 -0.1551 3.4866 -6.5214 2.2395 -1780.1745 -487.6697 -203.5061 -43.1828 122.9638 -60.8741 -10.2381 53.8412 -8.6586 -346.2101 -325.0585 -117.0806 -10.9336 20.3890 -19.8465 0 -459.2064608 5.517E-9 6.455E-6 -5.9415779,4.1194237,1.8221542,3.6629375,5.5032779,-0.3637398 C01 [X(C7H14N2O1)] 1.4939237 -0.837262 -0.9692907 @ -0.000007048 0.000022451 0.000004350 -0.000006225 -0.000002217 -0.000009087 0.000004856 0.000006141 0.000008221 0.000008292 -0.000005860 0.000006306 0.000002999 0.000001548 -0.000003778 -0.000003014 0.000003755 0.000003364 0.000003295 -0.000003748 -0.000008046 0.000000604 -0.000001124 0.000001515 0.000000660 -0.000003658 -0.000003629 -0.000011681 -0.000009646 0.000014485 -0.000003038 -0.000004984 0.000002797 0.000004788 0.000002782 -0.000007378 0.000001928 -0.000001621 -0.000009731 0.000003103 0.000000723 0.000008195 0.000000427 0.000005267 0.000003400 0.000004818 -0.000004300 -0.000012473 0.000001628 -0.000009136 -0.000007265 -0.000003845 -0.000008229 0.000002398 -0.000002892 -0.000002182 0.000004251 0.000000751 -0.000007496 -0.000005163 0.000002744 0.000001593 -0.000004846 -0.000006646 -0.000000153 -0.000001085 -0.000003103 0.000003708 0.000003118 0.000006602 0.000016385 0.000010081 128.08769999999998 AuxInfo=1/0/N:10,9,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:8.2,10.1/rA:24O1NN2CCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s5;s6;s7s8;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000021567 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:10,9,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:8.2,10.1/rA:24O1NN2CCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s5;s6;s7s8;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11101.inp" -scrdir="/scratch/" chk=000021567-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 000021567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000384 0.000105 0.104316 0.024040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.755308e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 559.7255925421 128 296 128 39 39 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:10,9,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:8.2,10.1/rA:24O1NN2CCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s5;s6;s7s8;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.235328 0.000000 1.293849 1.376936 0.000000 3.600031 1.487327 2.455042 0.000000 4.058053 2.523357 2.770868 1.545880 0.000000 4.454923 2.507680 3.426869 1.553709 2.549399 0.000000 5.591892 3.870056 4.302653 2.531249 1.547636 2.976020 0.000000 5.890944 3.869511 4.757289 2.550174 2.992351 1.547624 2.553702 0.000000 6.204606 4.384193 4.948251 2.981584 2.561264 2.555680 1.547876 1.547328 0.000000 2.646757 1.476106 2.478157 2.584440 3.899154 3.232079 5.094665 4.614731 5.467901 0.000000 4.266599 2.092885 3.242809 1.112205 2.163858 2.172916 2.740736 2.767209 3.313237 2.731395 0.000000 3.849741 2.795667 2.600875 2.180479 1.104912 2.809025 2.188496 3.388916 2.840233 4.254433 3.082769 0.000000 3.949785 2.743748 2.771164 2.184586 1.105299 3.509464 2.199332 4.001949 3.524550 4.066722 2.509916 1.771858 0.000000 4.629892 2.726166 3.830734 2.199090 3.513580 1.107421 3.984786 2.192381 3.516731 2.907674 2.526603 3.815663 4.356620 0.000000 4.257246 2.764723 3.285902 2.172852 2.791685 1.107982 3.370278 2.190043 2.835733 3.626015 3.081115 2.595866 3.792323 1.784231 0.000000 6.145874 4.689990 4.868988 3.490843 2.180166 3.977808 1.106594 3.513523 2.190889 6.009064 3.753162 2.507797 2.526370 5.029450 4.190406 0.000000 6.049205 4.164412 4.805511 2.805292 2.186944 3.397472 1.110099 2.843833 2.182808 5.198231 2.551070 3.101883 2.520146 4.230573 4.062319 1.777562 0.000000 6.344466 4.167986 5.240557 2.827376 3.420645 2.182183 2.845995 1.110098 2.182429 4.707531 2.585507 4.084463 4.258376 2.504084 3.100831 3.855054 2.686776 0.000000 6.597504 4.682674 5.536880 3.509789 3.990326 2.184829 3.515897 1.106680 2.194259 5.299487 3.783518 4.204739 5.042718 2.524338 2.515206 4.357819 3.857112 1.778262 0.000000 7.293189 5.424056 6.029524 3.977195 3.520140 3.515218 2.191995 2.190677 1.106892 6.445159 4.116950 3.852702 4.366437 4.357520 3.851844 2.538763 2.498026 2.495267 2.544770 0.000000 6.162144 4.624531 4.941559 3.412896 2.841355 2.843062 2.179845 2.180080 1.109225 5.803680 4.023600 2.672537 3.847219 3.849081 2.674087 2.495119 3.093141 3.093149 2.497157 1.779989 0.000000 3.720886 2.107048 3.369197 2.625307 4.091724 3.105296 5.019223 4.267193 5.294688 1.100645 2.388600 4.650206 4.336125 2.589747 3.781992 6.027016 4.935302 4.128943 4.934834 6.161649 5.802816 0.000000 2.534666 2.118883 2.731359 3.362897 4.474770 4.258161 5.753687 5.597713 6.333619 1.104188 3.382765 4.850403 4.378126 3.998611 4.634028 6.588280 5.783238 5.624241 6.348104 7.304523 6.688731 1.809584 0.000000 2.733853 2.138868 2.844735 3.257072 4.574161 3.486696 5.774529 4.965007 5.928718 1.105569 3.601642 4.723065 4.880090 2.981202 3.641627 6.689111 6.005777 5.192946 5.461046 6.931722 6.120065 1.806453 1.777574 0.000000 C7H14N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:10,9,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:8.2,10.1/rA:24O1NN2CCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s5;s6;s7s8;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.6791739 0.7643653 0.6624705 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= 3916 NPrTT= 19558 LenC2= 3774 LenP2D= 13468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.91D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -458.936408105101 -458.990960814027 -0.054552708925 -458.981795505621 0.009165308405 -458.669163804006 0.312631701615 -458.669196222275 -0.000032418269 -458.913430269340 -0.244234047065 -459.033091595666 -0.119661326325 -458.927645802105 0.105445793561 -459.016799881979 -0.089154079874 -459.189545815736 -0.172745933757 -459.200058837042 -0.010513021306 -459.206433449399 -0.006374612357 -459.206569501642 -0.000136052244 -459.206573525389 -0.000004023746 -459.206574665815 -0.000001140426 -459.206574673316 -0.000000007502 -459.206574674856 -0.000000001540 -459.206574674944 -0.000000000087 -459.206574674948 -0.000000000004 -459.206574675 19 4.569525266319e+02 -2.189241727828e+03 7.133570339787e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 402653184 MDV= 368498787 LenX= 368498787 LenY= 368481962 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35173716. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.63D-15 1.33D-09 XBig12= 1.66D+02 9.08D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 2.25D+02 4.86D+00. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 8.81D-01 1.02D-01. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 2.15D-04 1.83D-03. 34 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 1.73D-08 2.25D-05. 3 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 1.81D-12 2.13D-07. 1 vectors produced by pass 6 Test12= 4.63D-15 1.33D-09 XBig12= 4.55D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 326 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.248 3.720 88.576 4.554 3.989 73.573 194.849 26.376 152.311 25.625 21.302 133.822 (Enter /mnt/data/applications/G09/g09/l716.exe) PT727.900S 2017-04-26T07:30:32.000+02:00 -18.75840 -14.09294 -14.06064 -9.95274 -9.93555 -9.90535 -9.90213 -9.89801 -9.89744 -9.89695 -1.02312 -0.86947 -0.75894 -0.68686 -0.68293 -0.67288 -0.58676 -0.55617 -0.51726 -0.49601 -0.45806 -0.43757 -0.42794 -0.41436 -0.39536 -0.39403 -0.37774 -0.35659 -0.34667 -0.34341 -0.33843 -0.31623 -0.31055 -0.30154 -0.28680 -0.27949 -0.27297 -0.21670 -0.17092 -0.07561 0.06939 0.08020 0.08515 0.08996 0.10287 0.10340 0.11109 0.12785 0.13320 0.14204 0.14792 0.16421 0.16734 0.17772 0.18488 0.18740 0.19540 0.19739 0.20153 0.20696 0.22300 0.23020 0.23762 0.24539 0.25734 0.27421 0.29058 0.29998 0.30965 0.32099 0.33663 0.34384 0.36055 0.37021 0.38382 0.41233 0.43292 0.43615 0.45468 0.46255 0.47822 0.48753 0.50476 0.52306 0.54776 0.59894 0.61288 0.65956 0.68282 0.70626 0.73471 0.73902 0.77847 0.84262 0.86115 0.89978 0.94087 0.95811 0.95962 0.98089 0.99963 1.02747 1.07202 1.07997 1.10358 1.11119 1.12639 1.15369 1.17519 1.18160 1.19814 1.20647 1.23492 1.30872 1.38322 1.44142 1.52654 1.67020 22.44770 22.53392 22.58338 22.59569 22.64847 22.66396 22.67718 31.34117 31.47926 41.52213 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N C C C C C C C H H H H H H H H H H H H H H -0.298492 -0.093389 0.048423 0.001411 -0.437680 -0.403144 -0.406131 -0.391886 -0.392968 -0.646270 0.208785 0.225521 0.220310 0.205786 0.214194 0.208378 0.191959 0.192660 0.207727 0.202972 0.198319 0.222730 0.263813 0.256973 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.298492 -0.093389 0.048423 0.210196 0.008151 0.016836 -0.005794 0.008500 0.008323 0.097246 0.00000 1.45149523e+00 1.11353709e+00 7.24932136e-01 1.15248310e+02 3.71963167e+00 8.85760676e+01 4.55419052e+00 3.98907828e+00 7.35730942e+01 -8.6113 0.0005 0.0007 0.0008 11.5614 15.9457 44.2047 64.1829 109.3211 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.1434 63.6369 109.2879 139.4172 223.5479 229.8535 284.1661 333.2853 352.1081 376.5534 407.1615 443.1314 474.2506 498.8499 714.1156 783.2356 788.7339 826.6745 856.2357 883.7933 896.2431 920.2266 968.9397 1022.6810 1048.0607 1055.2635 1071.2456 1094.0424 1110.1341 1118.4019 1156.6009 1201.4741 1242.8396 1252.6955 1256.4105 1264.4007 1306.5445 1309.4726 1327.4045 1329.8786 1335.6538 1341.2585 1344.3115 1369.5515 1423.4804 1440.4754 1461.2103 1464.5271 1465.2171 1473.7760 1478.8410 1481.8856 2947.8747 2967.5335 2968.8947 2973.8065 2980.8854 2991.0522 3007.8271 3032.8404 3035.1894 3040.8663 3048.0232 3070.4685 3071.8991 3124.3168 3.7822 1.1850 2.4983 3.6341 3.6551 1.7988 3.0860 2.3803 4.4831 3.3049 3.8455 3.5358 2.6959 1.6198 3.2714 2.0224 1.7259 3.9714 1.9196 1.8824 1.5841 1.8790 2.3107 2.2595 1.8182 1.1490 1.4980 1.4094 2.6468 1.9945 2.1810 1.6758 1.6939 1.4028 1.4341 1.9284 1.5959 1.8223 1.3831 1.8835 1.4714 1.4743 1.4740 1.4902 1.1852 1.0523 1.0863 1.0859 1.0906 1.0806 1.0727 1.0885 1.0829 1.0636 1.0647 1.0617 1.0605 1.0342 1.0629 1.0968 1.0951 1.1015 1.1037 1.0995 1.1023 1.1015 0.0043 0.0028 0.0176 0.0416 0.1076 0.0560 0.1468 0.1558 0.3275 0.2761 0.3756 0.4091 0.3573 0.2375 0.9829 0.7310 0.6326 1.5991 0.8292 0.8663 0.7497 0.9375 1.2782 1.3923 1.1767 0.7539 1.0128 0.9939 1.9219 1.4699 1.7190 1.4253 1.5416 1.2970 1.3339 1.8164 1.6051 1.8410 1.4358 1.9626 1.5465 1.5627 1.5695 1.6468 1.4149 1.2865 1.3666 1.3722 1.3795 1.3828 1.3822 1.4083 5.5445 5.5186 5.5291 5.5319 5.5521 5.4512 5.6656 5.9442 5.9440 6.0013 6.0412 6.1071 6.1287 6.3350 3.5489 0.1958 0.6158 3.0353 3.8887 0.3294 1.2481 0.7833 2.2350 0.6945 3.8162 1.3339 0.4126 1.1100 4.0476 2.9998 0.8088 3.8917 24.9939 3.3366 10.5942 1.8893 33.7779 59.8235 0.1630 1.7163 5.0832 10.6351 7.0064 20.4081 29.6699 13.4288 4.6097 3.0270 11.8052 3.9056 38.5706 62.6494 0.6310 14.5986 2.0380 0.9011 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