Gaussian 09 GINC-KIMIK2131 CBGUSER 000094549 EM64L-G09RevD.01 21-Jun-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 164.11979999999994 0 1 AuxInfo=1/0/N:6,8,11,10,5,12,9,13,7,4,3,2,1/CRV:8.3,9.3,11.2,13.1/rA:29O1NN2CCCC3CCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s3s4;s6;s2s8;s7;s10;s3s11;s1s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17315.inp" -scrdir="/scratch/" chk=000094549.chk nprocshared=8 mem=31GB #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 000094549 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 4 9 13 7 12 5 7 14 6 15 16 8 17 18 10 9 19 20 21 22 11 23 24 12 25 26 27 28 29 1.2261 1.4625 1.4625 1.3882 1.2985 1.4771 1.5285 1.5004 1.0969 1.5287 1.0963 1.0985 1.525 1.0951 1.0961 1.4964 1.5229 1.0971 1.0955 1.0952 1.0963 1.5094 1.0917 1.0937 1.5184 1.0971 1.0933 1.0943 1.0959 1.1023 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 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 4 4 9 7 2 2 2 5 5 7 4 4 4 6 6 15 5 5 5 8 8 17 3 3 4 6 6 6 9 9 19 2 2 2 8 8 21 7 7 7 11 11 23 10 10 10 12 12 25 3 3 3 11 11 27 1 1 2 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 13 13 12 5 7 14 7 14 14 6 15 16 15 16 16 8 17 18 17 18 18 4 10 10 9 19 20 19 20 20 8 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 2 29 29 118.1693 120.8068 120.6242 105.1677 112.9604 106.8486 109.1968 112.2209 108.9956 106.374 113.1915 111.5067 107.9932 109.9805 107.6639 106.1645 110.8205 110.864 109.3839 109.6034 109.5019 106.5675 122.4141 116.9508 120.6093 110.9965 109.2453 109.9289 109.4906 109.8898 107.208 111.6513 109.9972 107.3983 109.9807 110.475 107.21 99.1256 112.2831 109.8258 112.5302 111.9832 110.6198 102.7168 109.9602 113.2253 109.8681 112.9421 108.0498 105.751 110.5001 109.3223 111.1305 111.5535 108.5624 127.4214 120.597 111.9815 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 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 9 9 9 13 13 13 4 4 4 13 13 13 4 4 9 9 12 12 7 7 7 2 2 2 7 7 7 14 14 14 2 2 5 5 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 3 3 3 4 4 4 6 6 6 19 19 19 20 20 20 7 7 7 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 9 9 9 9 9 9 13 13 13 13 7 7 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 7 14 5 7 14 8 21 22 8 21 22 1 29 1 29 4 10 11 27 28 6 15 16 6 15 16 6 15 16 3 10 3 10 3 10 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 11 23 24 11 23 24 2 21 22 2 21 22 2 21 22 12 25 26 12 25 26 12 25 26 3 27 28 3 27 28 3 27 28 44.4013 -79.4777 165.8558 -142.8114 93.3096 -21.3568 -49.1727 -171.5635 72.078 138.0263 15.6355 -100.723 -172.6054 7.2589 0.0047 179.869 -177.8718 0.2905 -20.0576 -140.4112 100.1664 -44.5925 -169.2297 74.5005 76.2786 -48.3586 -164.6284 -166.1607 69.2021 -47.0677 121.5322 -56.5645 -2.8012 179.1021 -121.9122 59.9911 51.3886 -70.5544 172.2137 176.8497 54.9068 -62.3251 -67.8941 170.163 52.9311 -55.7228 65.1096 -177.5103 66.9549 -172.2127 -54.8326 -176.478 -55.6457 61.7345 19.2008 138.2281 -98.2465 -162.6016 -43.5743 79.951 53.6757 176.0759 -65.7719 -67.0118 55.3885 173.5407 175.486 -62.1137 56.0385 -28.7881 88.1243 -150.9072 -147.6311 -30.7187 90.2497 87.0155 -156.0721 -35.1037 31.424 151.365 -87.3296 -85.554 34.3869 155.6923 153.7347 -86.3243 34.981 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|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-06 174 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5852 LenP2D= 20309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.00D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00280 0.00617 0.00680 0.00827 0.01100 0.01240 0.01466 0.01841 0.02464 0.02665 0.03462 0.03787 0.04161 0.04472 0.04684 0.04862 0.05053 0.05226 0.05468 0.05609 0.05798 0.05925 0.06086 0.06215 0.06759 0.07087 0.07305 0.07617 0.08059 0.08115 0.08163 0.08247 0.08537 0.08625 0.09338 0.10103 0.10698 0.11365 0.11939 0.12249 0.14419 0.15770 0.15960 0.18370 0.21692 0.22064 0.22104 0.24913 0.25095 0.27167 0.28146 0.28695 0.29055 0.29393 0.30101 0.31220 0.31524 0.33107 0.33527 0.33854 0.34013 0.34030 0.34078 0.34105 0.34119 0.34170 0.34185 0.34211 0.34279 0.34311 0.34336 0.34461 0.34567 0.34639 0.35342 0.35773 0.39771 0.47263 0.65702 0.85513 RFO step: Lambda=-8.68019219D-08. 1 2 3 0.00137431 0.00000159 0.00000000 0.00000172 0.00000143 0.00000143 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.38792 2.80666 2.79797 2.61397 2.47216 2.83418 2.92946 2.89027 2.10122 2.92532 2.08554 2.09362 2.92366 2.09103 2.09021 2.89748 2.91988 2.09304 2.09126 2.08461 2.09763 2.94222 2.08875 2.09408 2.95795 2.08704 2.08351 2.08611 2.09332 2.10950 2.04371 2.12478 2.11261 1.89759 1.92781 1.92526 1.85657 1.98842 1.90069 1.85899 1.95460 1.89643 1.88779 1.91864 1.91180 1.89335 1.94044 1.90063 1.91137 1.91961 1.92332 1.86686 2.14609 2.01735 2.11971 1.93261 1.92152 1.92984 1.90103 1.90381 1.87382 1.92804 1.86611 1.90586 1.95708 1.91511 1.89025 1.78201 1.96296 1.91583 1.98187 1.96455 1.85812 1.80658 1.92183 1.96859 1.92128 1.96409 1.88127 1.86609 1.90607 1.88172 1.97682 1.96157 1.86923 2.19033 2.13942 1.95343 0.91536 -1.29846 2.97539 -2.15751 1.91185 -0.09748 -0.95184 -3.08582 1.15586 2.12154 -0.01244 -2.05394 3.11444 -0.02398 0.04426 -3.09416 3.12671 -0.00614 -0.19081 -2.33580 1.92209 -0.87803 -3.00080 1.23034 1.30022 -0.82255 -2.87459 -2.91083 1.24959 -0.80246 2.35909 -0.79176 0.17947 -2.97137 -1.91629 1.21605 0.93259 -1.18513 3.06217 3.04255 0.92483 -1.11105 -1.16181 3.00365 0.96777 -0.95744 1.14582 -3.06968 1.14915 -3.03078 -0.96309 -3.08006 -0.97681 1.09088 0.19721 2.32770 -1.89028 -2.93578 -0.80529 1.25992 0.93905 3.01870 -1.16313 -1.17635 0.90330 3.00465 3.06662 -1.13691 0.96444 -0.28499 1.76835 -2.41259 -2.40247 -0.34913 1.75311 1.76792 -2.46193 -0.35968 0.29935 2.39967 -1.76206 -1.75437 0.34595 2.46740 2.42996 -1.75291 0.36855 0.00000 0.00002 0.00000 -0.00009 0.00005 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00006 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00012 0.00019 0.00003 -0.00023 0.00004 -0.00004 -0.00009 -0.00020 -0.00006 0.00002 -0.00004 -0.00004 -0.00009 -0.00001 0.00001 -0.00011 -0.00011 -0.00002 -0.00003 -0.00006 0.00001 -0.00010 -0.00002 0.00001 0.00000 -0.00008 0.00001 0.00004 -0.00012 -0.00006 0.00008 0.00002 0.00008 0.00000 -0.00011 -0.00022 -0.00015 0.00012 0.00008 0.00027 0.00001 0.00021 -0.00001 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0.00001 0.00010 -0.00007 0.00007 0.00001 -0.00012 0.00001 0.00009 -0.00010 0.00013 -0.00002 -0.00010 -0.00003 0.00008 -0.00006 0.00000 -0.00001 0.00002 -0.00003 0.00015 -0.00014 0.00016 0.00003 -0.00009 -0.00004 -0.00017 0.00010 0.00006 0.00031 -0.00024 0.00030 -0.00017 -0.00022 0.00018 -0.00035 0.00021 -0.00024 0.00027 -0.00007 0.00005 -0.00018 0.00012 -0.00009 -0.00012 -0.00014 -0.00354 -0.00357 -0.00359 0.00004 0.00009 0.00024 0.00347 0.00352 0.00367 0.00206 0.00247 -0.00152 -0.00111 0.00022 0.00025 0.00057 0.00096 0.00111 0.00014 0.00002 0.00005 0.00004 -0.00008 -0.00006 0.00023 0.00011 0.00013 -0.00084 -0.00087 -0.00076 -0.00080 -0.00090 -0.00094 -0.00019 -0.00035 -0.00022 0.00015 -0.00001 0.00012 -0.00022 -0.00037 -0.00025 0.00018 0.00021 0.00005 0.00035 0.00038 0.00023 0.00025 0.00028 0.00013 -0.00094 -0.00087 -0.00079 -0.00091 -0.00084 -0.00075 -0.00006 -0.00009 -0.00018 -0.00009 -0.00012 -0.00021 -0.00005 -0.00008 -0.00017 0.00118 0.00170 0.00147 0.00106 0.00158 0.00136 0.00108 0.00160 0.00138 -0.00110 -0.00156 -0.00162 -0.00163 -0.00209 -0.00215 -0.00144 -0.00191 -0.00197 2.38799 2.80687 2.79800 2.61372 2.47222 2.83402 2.92934 2.89018 2.10114 2.92530 2.08550 2.09363 2.92356 2.09102 2.09024 2.89740 2.91973 2.09304 2.09124 2.08456 2.09767 2.94207 2.08874 2.09405 2.95805 2.08696 2.08356 2.08615 2.09321 2.10950 2.04372 2.12485 2.11273 1.89753 1.92775 1.92515 1.85653 1.98853 1.90070 1.85908 1.95475 1.89668 1.88782 1.91853 1.91163 1.89320 1.94046 1.90073 1.91130 1.91967 1.92333 1.86674 2.14610 2.01744 2.11961 1.93274 1.92150 1.92973 1.90100 1.90390 1.87376 1.92803 1.86611 1.90588 1.95704 1.91526 1.89011 1.78216 1.96298 1.91573 1.98184 1.96437 1.85822 1.80664 1.92214 1.96835 1.92158 1.96392 1.88105 1.86627 1.90572 1.88193 1.97658 1.96185 1.86917 2.19039 2.13924 1.95355 0.91527 -1.29858 2.97525 -2.16105 1.90828 -0.10107 -0.95180 -3.08573 1.15611 2.12501 -0.00892 -2.05027 3.11650 -0.02152 0.04274 -3.09528 3.12693 -0.00588 -0.19025 -2.33484 1.92320 -0.87789 -3.00078 1.23039 1.30025 -0.82263 -2.87465 -2.91061 1.24969 -0.80233 2.35825 -0.79263 0.17871 -2.97217 -1.91719 1.21511 0.93241 -1.18548 3.06196 3.04270 0.92482 -1.11094 -1.16202 3.00328 0.96753 -0.95726 1.14602 -3.06963 1.14950 -3.03040 -0.96286 -3.07981 -0.97652 1.09101 0.19627 2.32683 -1.89106 -2.93669 -0.80613 1.25917 0.93899 3.01861 -1.16331 -1.17645 0.90317 3.00444 3.06658 -1.13699 0.96428 -0.28381 1.77005 -2.41112 -2.40141 -0.34755 1.75447 1.76900 -2.46033 -0.35830 0.29825 2.39811 -1.76368 -1.75600 0.34386 2.46525 2.42851 -1.75482 0.36658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000015 0.007326 0.001375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.334592e-07 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 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 4 9 13 7 12 5 7 14 6 15 16 8 17 18 10 9 19 20 21 22 11 23 24 12 25 26 27 28 29 1.2636 1.4852 1.4806 1.3833 1.3082 1.4998 1.5502 1.5295 1.1119 1.548 1.1036 1.1079 1.5471 1.1065 1.1061 1.5333 1.5451 1.1076 1.1066 1.1031 1.11 1.557 1.1053 1.1081 1.5653 1.1044 1.1025 1.1039 1.1077 1.1163 -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 = -0.0001|-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 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 4 4 9 7 2 2 2 5 5 7 4 4 4 6 6 15 5 5 5 8 8 17 3 3 4 6 6 6 9 9 19 2 2 2 8 8 21 7 7 7 11 11 23 10 10 10 12 12 25 3 3 3 11 11 27 1 1 2 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 13 13 12 5 7 14 7 14 14 6 15 16 15 16 16 8 17 18 17 18 18 4 10 10 9 19 20 19 20 20 8 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 2 29 29 117.0961 121.7407 121.0436 108.7236 110.4553 110.3091 106.3739 113.928 108.9015 106.5122 111.9902 108.6576 108.1622 109.9302 109.5379 108.481 111.1793 108.8983 109.5136 109.9854 110.1983 106.9634 122.9617 115.5857 121.4506 110.7305 110.0949 110.5714 108.9211 109.0804 107.362 110.4683 106.9205 109.1978 112.1322 109.7279 108.3034 102.1014 112.4692 109.7687 113.553 112.5602 106.4623 103.5096 110.1128 112.7916 110.081 112.5342 107.7891 106.919 109.2099 107.8148 113.2633 112.3898 107.0993 125.4968 122.5796 111.9233 -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 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 9 9 9 13 13 13 4 4 4 13 13 13 4 4 9 9 12 12 7 7 7 2 2 2 7 7 7 14 14 14 2 2 5 5 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 3 3 3 4 4 4 6 6 6 19 19 19 20 20 20 7 7 7 23 23 23 24 24 24 10 10 10 25 25 25 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 4 4 4 4 4 9 9 9 9 9 9 13 13 13 13 7 7 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 7 14 5 7 14 8 21 22 8 21 22 1 29 1 29 4 10 11 27 28 6 15 16 6 15 16 6 15 16 3 10 3 10 3 10 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 11 23 24 11 23 24 2 21 22 2 21 22 2 21 22 12 25 26 12 25 26 12 25 26 3 27 28 3 27 28 3 27 52.4462 -74.3965 170.4774 -123.6162 109.5411 -5.585 -54.5365 -176.8044 66.2262 121.5551 -0.7128 -117.6822 178.4443 -1.3742 2.536 -177.2826 179.147 -0.3518 -10.9328 -133.8314 110.1276 -50.3077 -171.9333 70.4933 74.497 -47.1287 -164.7021 -166.7784 71.596 -45.9775 135.1656 -45.3643 10.283 -170.247 -109.7955 69.6746 53.4337 -67.903 175.4497 174.3254 52.9887 -63.6587 -66.5667 172.0966 55.4493 -54.8571 65.6505 -175.8796 65.8415 -173.651 -55.1811 -176.4745 -55.9669 62.503 11.2992 133.3673 -108.305 -168.2079 -46.1397 72.188 53.8035 172.9586 -66.6424 -67.4001 51.755 172.1539 175.7045 -65.1403 55.2586 -16.3287 101.3189 -138.2312 -137.6515 -20.0038 100.4461 101.2941 -141.0582 -20.6083 17.1517 137.4912 -100.9584 -100.5182 19.8213 141.3717 139.2263 -100.4342 -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|-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 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:6,8,11,10,5,12,9,13,7,4,3,2,1/CRV:8.3,9.3,11.2,13.1/rA:29O1NN2CCCC3CCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s3s4;s6;s2s8;s7;s10;s3s11;s1s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345000 0.000000 5.443599 3.410590 0.000000 3.641412 1.462542 2.454792 0.000000 4.779695 2.493915 2.793431 1.528538 0.000000 5.092213 2.896339 3.159530 2.552207 1.528704 0.000000 4.279871 2.379567 1.298493 1.500412 2.514421 3.202642 0.000000 4.185182 2.470163 4.066234 2.941053 2.513965 1.525048 3.762188 0.000000 2.892309 1.462467 3.761223 2.509444 2.934010 2.511881 3.121686 1.522947 0.000000 4.094493 2.974430 2.384625 2.603214 3.920830 4.582495 1.496363 4.851426 3.818553 0.000000 5.576186 4.343035 2.388493 3.716203 4.740943 5.325591 2.287763 5.862432 5.001298 1.509413 0.000000 6.080857 4.413234 1.477056 3.666327 4.253563 4.534171 2.207130 5.283197 4.732421 2.364938 1.518409 0.000000 1.226089 1.388211 4.451423 2.479070 3.707830 4.261169 3.238080 3.661450 2.476759 3.253997 4.759022 5.219488 0.000000 3.797084 2.096956 3.131653 1.096901 2.152000 3.473975 2.093406 3.863878 3.412277 2.832547 3.952501 4.207495 2.572194 0.000000 5.727563 3.436191 2.617459 2.183330 1.096283 2.164273 2.706700 3.464987 3.921872 4.152096 4.662320 4.049750 4.594107 2.568532 0.000000 4.876497 2.845847 3.857941 2.140194 1.098481 2.136042 3.427809 2.790012 3.369800 4.715269 5.658702 5.303138 3.846979 2.375136 1.754713 0.000000 5.503377 3.315190 2.599584 2.901351 2.174574 1.095144 3.008515 2.155413 2.807520 4.344057 4.837244 3.823184 4.697476 3.915323 2.481096 3.053728 0.000000 6.019384 3.889001 3.995710 3.484805 2.156500 1.096057 4.188280 2.154799 3.458139 5.617911 6.275685 5.378726 5.210662 4.273728 2.506124 2.411242 1.756480 0.000000 4.211724 2.777985 4.886647 3.311542 2.788139 2.152279 4.437600 1.097079 2.153573 5.509889 6.637910 6.178864 3.745597 4.013828 3.790974 2.615589 3.055405 2.450827 0.000000 4.871187 3.410417 4.673313 3.947597 3.464839 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3.005457 6.742516 5.845895 2.196911 1.104413 2.203843 5.637628 4.389366 5.266449 6.310285 5.667284 7.097298 7.495735 7.394415 6.587022 5.307956 2.405037 3.058112 0.000000 6.485980 5.112298 3.344576 4.734279 5.835114 6.121083 3.296861 6.450892 5.437079 2.229279 1.102546 2.233488 5.745136 5.113045 5.837067 6.789028 5.454658 7.107013 7.344991 6.879317 6.068116 4.636436 2.884014 2.436684 1.783077 0.000000 7.601256 5.559484 2.134828 4.491857 4.951841 5.374734 3.102020 6.358397 5.960466 3.343228 2.243581 1.103919 6.538032 4.847115 4.424159 5.957766 4.627204 6.066668 7.228797 6.854689 6.929916 5.340543 4.067765 4.102438 2.406626 2.883500 0.000000 7.026376 5.044028 2.119664 4.350458 4.823854 4.774735 2.940735 5.494363 5.034533 3.075270 2.235641 1.107735 6.142698 5.042032 4.602641 5.918642 3.848305 5.547692 6.503989 5.769546 5.932591 4.189470 4.102458 3.361978 3.063469 2.438653 1.778993 0.000000 2.088545 2.076667 4.808465 2.591529 3.768076 4.707712 3.553471 4.385610 3.446451 3.659263 5.150415 5.726084 1.116297 2.126756 4.509428 3.672947 5.228170 5.584119 4.320091 5.381698 3.617033 4.073008 3.129689 3.764740 5.404001 5.840050 6.478629 6.384095 0.000000 1.1306381 0.6138912 0.4660094 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= 161 161 161 161 161 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5825 LenP2D= 20129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.05D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 161 161 161 161 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -574.323316411352 -574.264282281498 0.059034129854 -574.501541858595 -0.237259577097 -574.465164401917 0.036377456678 -574.577287915492 -0.112123513575 -574.607102192293 -0.029814276801 -574.607542515439 -0.000440323146 -574.607640899069 -0.000098383631 -574.607664100472 -0.000023201403 -574.607665206559 -0.000001106087 -574.607900824788 -0.000235618230 -574.607901032910 -0.000000208121 -574.607901000996 0.000000031913 -574.607901042449 -0.000000041452 -574.607901045016 -0.000000002567 -574.607901045080 -0.000000000065 -574.607901045139 -0.000000000059 -574.607901045157 -0.000000000018 -574.607901045 18 5.726692666766e+02 -3.035158737387e+03 1.039371609904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431106. IVT= 99608 IEndB= 99608 NGot= 4160749568 MDV= 4073483755 LenX= 4073483755 LenY= 4073457070 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02327467e+00 -6.35580540e-01 2.99538346e-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 25 26 27 28 29 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031553015 0.026401341 -0.032601247 0.019377503 0.013455390 0.005782507 -0.001401455 -0.007001573 -0.002805293 -0.009289195 -0.007975477 0.000638314 0.009667939 -0.005576672 0.006091050 -0.000854616 -0.005664649 -0.002729988 0.016511154 -0.010039515 0.009588799 0.001713475 -0.003373745 0.001439965 0.000956949 -0.000059825 -0.006913983 0.000352616 0.005634039 0.005885585 -0.019520485 0.015945268 -0.005537734 -0.020014477 -0.011120251 -0.002925177 -0.025411825 -0.026587050 0.025592961 0.003660685 0.005619548 0.006939399 -0.006559435 0.001873558 0.000123866 0.006121463 0.000518973 0.004970616 -0.006640035 0.000527387 -0.002016759 0.001593111 -0.006591847 0.002107803 0.006521190 0.001433999 0.003404561 0.002171449 -0.001297345 -0.006727217 0.001833885 0.007569805 0.001398183 -0.005307133 -0.002954351 -0.009524851 0.005044510 0.008042267 0.002209752 0.004959703 0.006959024 -0.005015590 -0.003096118 0.000064284 0.004519144 -0.004646979 0.004110761 -0.003350116 -0.004064678 -0.006596473 -0.002229899 0.000376785 -0.002576272 -0.008239423 -0.005608999 -0.000740598 0.009924773 0.032601247 0.010001197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.623184831629 -574.623208463988 -0.000023632359 -574.623208257386 0.000000206603 -574.623208635686 -0.000000378300 -574.623208700327 -0.000000064641 -574.623208706645 -0.000000006318 -574.623208706966 -0.000000000321 -574.623208707112 -0.000000000146 -574.623208707108 0.000000000005 -574.623208707 9 5.717520456726e+02 -3.000046272474e+03 1.022413914650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431106. IVT= 99608 IEndB= 99608 NGot= 4160749568 MDV= 4073483755 LenX= 4073483755 LenY= 4073457070 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.732213 -14.034390 -13.999291 -9.988400 -9.958194 -9.949522 -9.931342 -9.925348 -9.912433 -9.907459 -9.898888 -9.898533 -9.893188 -0.941364 -0.874218 -0.855684 -0.727359 -0.712004 -0.696480 -0.658900 -0.619176 -0.584462 -0.547299 -0.537521 -0.508622 -0.477317 -0.453316 -0.442833 -0.434851 -0.412912 -0.408594 -0.386462 -0.382658 -0.373617 -0.371151 -0.358368 -0.348594 -0.335496 -0.329554 -0.322913 -0.317413 -0.308635 -0.292895 -0.286760 -0.283557 -0.249027 -0.218348 -0.203468 -0.201902 -0.049833 -0.022131 0.066131 0.080782 0.083341 0.094254 0.098316 0.100630 0.101376 0.105858 0.117440 0.128074 0.138251 0.141340 0.145729 0.157743 0.161775 0.167490 0.173595 0.185073 0.192855 0.197001 0.200701 0.206264 0.211015 0.213125 0.221408 0.231051 0.236290 0.244330 0.255433 0.269045 0.273046 0.284232 0.297134 0.301101 0.305086 0.315808 0.328511 0.336005 0.354061 0.363003 0.370744 0.377235 0.385251 0.398778 0.406631 0.408937 0.425145 0.445922 0.450027 0.464525 0.468916 0.485758 0.497943 0.508461 0.519766 0.535708 0.556222 0.583166 0.600580 0.632368 0.645294 0.697512 0.712967 0.728740 0.769510 0.781149 0.789174 0.833324 0.841006 0.887735 0.908361 0.911978 0.936350 0.959975 0.963177 0.981276 0.996587 1.006554 1.019381 1.045263 1.063703 1.077516 1.115137 1.127675 1.136496 1.152444 1.173223 1.183705 1.196265 1.207549 1.267920 1.291290 1.349115 1.412795 1.450783 1.471993 1.520049 1.654269 22.401536 22.453645 22.512569 22.543141 22.591448 22.605352 22.634457 22.665699 22.666674 22.677978 31.480482 31.553755 41.543007 29.118106 22.046088 22.046573 15.957457 15.958063 15.954444 15.958161 15.957639 15.956630 15.957975 15.957332 15.957986 15.958105 2.451470 1.870183 1.961298 1.481063 1.455676 1.585345 1.510484 1.631900 1.428511 1.413686 1.429042 1.406265 1.285431 1.257769 1.113618 1.020563 1.240012 1.072893 1.493198 1.176084 1.412635 1.038494 1.285867 1.659562 1.761020 1.387548 1.141237 1.351950 1.301186 1.392079 1.264495 1.276369 1.393773 1.870829 1.993873 2.276057 1.767952 2.072012 1.109659 1.346065 1.187994 1.347314 1.283761 1.165665 1.250616 1.271537 1.202543 1.309770 1.242773 1.152509 1.304566 1.203458 1.408243 1.383414 1.661688 1.428832 1.255617 1.346301 1.580539 1.282440 1.207630 1.249765 1.317769 1.373065 1.301971 1.440602 1.360965 1.374277 1.271048 1.580798 1.458479 1.335315 1.464159 1.713922 1.921253 1.787361 1.669143 1.413737 1.768396 2.340142 2.120801 1.521490 2.204020 2.051165 2.330938 2.250884 2.591262 2.654796 2.234385 2.422796 2.276422 2.364249 3.005067 1.913730 2.983929 1.639644 1.883072 2.007367 2.148596 2.168088 2.300612 1.897536 2.627560 2.634573 2.364433 2.707599 2.660195 2.976975 2.709713 2.930361 2.981106 3.052758 2.771403 2.924310 2.804193 2.744889 2.948181 2.833777 2.832157 2.632201 2.653678 2.662549 2.659531 2.696107 2.737733 2.755387 2.721666 2.714463 2.821550 2.909987 3.076863 2.916038 3.520526 3.273171 3.753409 5.054843 57.406476 57.410169 57.416358 57.414474 57.409892 57.396238 57.394601 57.373933 57.379945 57.375269 80.073851 80.068063 105.846557 5.717520456726D+02 PT1511.300S 2017-06-21T06:39:07.000+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 25 26 27 28 29 O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.230244 -0.079918 -0.032285 -0.219522 -0.424968 -0.447343 0.179288 -0.382315 -0.398547 -0.526279 -0.477526 -0.504418 -0.094623 0.252834 0.232491 0.205972 0.249152 0.216425 0.207475 0.210818 0.262569 0.216903 0.244094 0.254918 0.230618 0.235927 0.236985 0.226107 0.155412 0.00000 -9.94952 -9.93134 -9.92535 -9.91243 -9.90746 -9.89889 -9.89853 -9.89319 -0.94136 -0.87422 -0.85568 -0.72736 -0.71200 -0.69648 -0.65890 -0.61918 -0.58446 -0.54730 -0.53752 -0.50862 -0.47732 -0.45332 -0.44283 -0.43485 -0.41291 -0.40859 -0.38646 -0.38266 -0.37362 -0.37115 -0.35837 -0.34859 -0.33550 -0.32955 -0.32291 -0.31741 -0.30863 -0.29289 -0.28676 -0.28356 -0.24903 -0.21835 -0.20347 -0.20190 -0.04983 -0.02213 0.06613 0.08078 0.08334 0.09425 0.09832 0.10063 0.10138 0.10586 0.11744 0.12807 0.13825 0.14134 0.14573 0.15774 0.16177 0.16749 0.17360 0.18507 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13253 0.85920 0.97379 0.85893 1.03308 1.13561 1.20377 0.30698 0.36951 0.39327 1.15924 0.83107 0.82567 0.67507 1.05172 1.02277 0.99677 0.24143 0.16701 0.11022 1.15990 0.83015 0.89272 0.78928 0.89964 1.13134 0.83977 0.00775 0.29304 0.21909 1.17434 0.81400 0.72879 0.64120 0.82121 0.89042 0.88879 0.05139 0.08469 0.08179 1.17428 0.81421 0.72375 0.64378 0.92762 0.84768 0.88812 0.17628 0.06068 0.14505 1.17428 0.81427 0.72164 0.63763 0.89804 0.89413 0.86886 0.14448 0.17355 0.10378 1.17456 0.81391 0.77338 0.39893 0.87607 0.87584 0.75980 -0.04760 0.08023 0.14044 1.17429 0.81427 0.72420 0.61976 0.89178 0.85141 0.91654 0.14831 0.04370 0.18300 1.17430 0.81425 0.73131 0.64344 0.94260 0.90053 0.79728 0.20119 0.09626 0.09534 1.17428 0.81419 0.72500 0.64636 0.86386 0.89178 0.91871 0.08911 0.15409 0.24812 1.17431 0.81425 0.72493 0.62465 0.86458 0.86194 0.92951 0.10842 0.10875 0.24263 1.17437 0.81417 0.73805 0.64695 0.84955 0.85824 0.91727 0.14904 0.12054 0.21129 1.17454 0.81429 0.79375 0.36747 0.80393 0.81045 0.89939 0.12273 0.12910 0.15679 0.51118 0.25929 0.50987 0.25762 0.51345 0.28309 0.51174 0.25597 0.51492 0.27009 0.51239 0.27868 0.51304 0.28165 0.50787 0.23133 0.51382 0.27592 0.51137 0.24806 0.50871 0.24855 0.51483 0.25393 0.51377 0.25819 0.51439 0.25149 0.51211 0.26165 0.51255 0.32870 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 25 26 27 28 29 O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.266676 -0.080967 -0.062681 -0.176642 -0.401441 -0.430663 0.154449 -0.367268 -0.396489 -0.525498 -0.453977 -0.479468 -0.072438 0.229530 0.232512 0.203463 0.232285 0.214984 0.208931 0.205311 0.260802 0.210266 0.240566 0.242735 0.231238 0.228037 0.234114 0.226238 0.158748 0.00000 -1.26503765e+00 -6.26530061e-01 1.52608983e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2154 -1.5925 0.0388 3.5884 -84.3233 -88.8075 -73.2164 -15.4268 1.5230 2.1046 -2.2076 -6.6918 8.8993 -15.4268 1.5230 2.1046 -53.3479 -13.0545 -5.7149 -22.9343 -28.1733 -8.8814 2.4527 6.8422 -0.1597 -1.3011 -2018.6441 -1101.9630 -349.5053 -101.3982 -31.4387 -95.1992 -13.4556 -23.1207 -8.4842 -600.6738 -377.5003 -221.0454 -4.0728 -8.8289 1.9502 0 -574.6232087 4.581E-9 3.647E-5 -1.6412871,-4.975159,6.6164461,-11.4694453,1.1323289,1.5646895 C01 [X(C10H16N2O1)] -1.2650377 -0.6265301 0.0152609 @ 0.000003177 0.000002867 0.000030390 0.000114678 0.000069095 0.000070520 -0.000073257 -0.000071170 0.000014335 -0.000043597 -0.000018952 0.000015694 -0.000054442 0.000044034 -0.000030354 0.000017205 0.000037604 0.000007127 0.000029772 0.000089306 -0.000031065 -0.000030366 0.000035306 -0.000002634 0.000008699 -0.000022837 0.000010080 -0.000018198 -0.000013926 0.000011285 0.000047846 -0.000002548 0.000090823 0.000099233 0.000005552 -0.000097063 -0.000093932 -0.000066690 -0.000068173 -0.000001944 -0.000029573 -0.000013557 0.000028205 -0.000019992 -0.000008513 0.000001635 -0.000025513 0.000000224 0.000007547 -0.000021455 -0.000016225 -0.000008054 -0.000013273 -0.000006768 0.000001034 -0.000003833 -0.000002401 0.000003125 -0.000001103 0.000015202 -0.000008311 -0.000018433 0.000011669 0.000000020 0.000024330 -0.000002930 -0.000012823 -0.000008392 0.000002288 -0.000011134 -0.000013785 0.000000900 -0.000004702 0.000017035 -0.000041786 -0.000005608 0.000020635 -0.000011311 0.000002693 -0.000000990 0.000007867 -0.000010274 0.000004862 0.000026700 0.000011773 0.000001839 0.000017677 164.11979999999994 AuxInfo=1/0/N:6,8,11,10,5,12,9,13,7,4,3,2,1/CRV:8.3,9.3,11.2,13.1/rA:29O1NN2CCCC3CCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s3s4;s6;s2s8;s7;s10;s3s11;s1s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000094549 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:6,8,11,10,5,12,9,13,7,4,3,2,1/CRV:8.3,9.3,11.2,13.1/rA:29O1NN2CCCC3CCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s3s4;s6;s2s8;s7;s10;s3s11;s1s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10389.inp" -scrdir="/scratch/" chk=000094549-Freq.chk nprocshared=8 mem=31GB #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 000094549 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000228 0.000060 0.112631 0.032086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.186063e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 831.2571248166 162 376 162 49 49 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 29 29 29 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 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:6,8,11,10,5,12,9,13,7,4,3,2,1/CRV:8.3,9.3,11.2,13.1/rA:29O1NN2CCCC3CCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s3s4;s6;s2s8;s7;s10;s3s11;s1s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353730 0.000000 5.815274 3.593455 0.000000 3.694867 1.485221 2.495582 0.000000 4.666535 2.493647 2.896328 1.550203 0.000000 4.992499 2.908968 3.335496 2.568388 1.548012 0.000000 4.578547 2.474273 1.308209 1.529467 2.581799 3.241232 0.000000 4.029452 2.485897 4.288862 2.983107 2.553532 1.547136 3.817436 0.000000 2.890937 1.480624 3.984775 2.530099 2.968285 2.544293 3.164878 1.545131 0.000000 4.524141 3.030641 2.407252 2.671592 4.015361 4.575187 1.533281 4.807198 3.727779 0.000000 6.071218 4.483245 2.462888 3.869396 4.952387 5.429741 2.403331 5.915033 5.004488 1.556955 0.000000 6.657336 4.656169 1.499781 3.766073 4.383034 4.689331 2.284817 5.493273 4.968390 2.452110 1.565278 0.000000 1.263635 1.383251 4.726505 2.506161 3.601887 4.189381 3.478272 3.573772 2.493586 3.617815 5.169409 5.659936 0.000000 3.792880 2.091253 3.110218 1.111918 2.180882 3.508163 2.131278 3.917820 3.430055 2.979498 4.167855 4.270699 2.531100 0.000000 5.652914 3.432014 2.609187 2.171575 1.103621 2.186101 2.725297 3.507512 3.948301 4.241337 4.877867 4.083290 4.513583 2.574618 0.000000 4.595089 2.810085 3.946376 2.168236 1.107894 2.184237 3.497334 2.848027 3.400602 4.824214 5.884137 5.427343 3.603544 2.400833 1.794595 0.000000 5.518274 3.326371 2.751882 2.866100 2.174932 1.106525 2.977408 2.188206 2.837551 4.250236 4.848560 3.934885 4.700105 3.899764 2.464751 3.088006 0.000000 5.863688 3.910973 4.145673 3.518608 2.182580 1.106089 4.232546 2.190609 3.505830 5.630444 6.396361 5.505308 5.107390 4.330116 2.542522 2.485416 1.778204 0.000000 3.887397 2.787686 5.109785 3.391328 2.848219 2.190407 4.529172 1.107591 2.173493 5.525238 6.749568 6.401814 3.555652 4.107117 3.865760 2.696226 3.103285 2.507001 0.000000 4.749419 3.433691 4.905003 3.984147 3.516631 2.195793 4.590859 1.106650 2.174863 5.489002 6.475286 5.970394 4.481413 4.974863 4.352241 3.863570 2.505965 2.555485 1.784085 0.000000 2.390134 2.088030 5.020041 3.433645 3.947449 3.516343 4.107134 2.211024 1.103127 4.404058 5.752455 5.900947 2.518395 4.171844 4.978263 4.191733 3.870921 4.366289 2.489638 2.575531 0.000000 3.608744 2.122563 3.559182 2.844426 3.400846 2.841660 2.903952 2.185743 1.110021 3.275964 4.350505 4.290810 3.194694 3.840631 4.191112 4.096181 2.686484 3.853611 3.090675 2.479048 1.793917 0.000000 4.265653 3.188397 3.231795 2.912375 4.401938 5.205543 2.206382 5.353795 4.195507 1.105321 2.240805 3.348490 3.362600 2.822550 4.662646 5.021070 5.065812 6.250562 5.904426 6.146783 4.733108 3.969936 0.000000 4.084998 2.886033 3.060817 3.046390 4.364765 4.622737 2.174460 4.530385 3.252588 1.108140 2.230681 3.079878 3.431197 3.549239 4.795905 5.154315 4.286142 5.719216 5.290763 5.074861 3.751453 2.655002 1.773109 0.000000 6.595782 5.109385 3.057295 4.355568 5.462411 6.167568 3.005456 6.742515 5.845895 2.196911 1.104413 2.203843 5.637628 4.389366 5.266449 6.310285 5.667284 7.097298 7.495735 7.394415 6.587022 5.307955 2.405037 3.058111 0.000000 6.485981 5.112298 3.344575 4.734279 5.835114 6.121083 3.296861 6.450892 5.437079 2.229279 1.102546 2.233488 5.745136 5.113045 5.837066 6.789028 5.454657 7.107013 7.344990 6.879317 6.068116 4.636435 2.884015 2.436684 1.783076 0.000000 7.601256 5.559484 2.134828 4.491857 4.951842 5.374734 3.102020 6.358397 5.960467 3.343229 2.243581 1.103920 6.538033 4.847115 4.424160 5.957767 4.627205 6.066669 7.228797 6.854689 6.929916 5.340543 4.067766 4.102438 2.406627 2.883500 0.000000 7.026376 5.044028 2.119663 4.350458 4.823853 4.774734 2.940735 5.494363 5.034533 3.075270 2.235641 1.107735 6.142698 5.042032 4.602640 5.918642 3.848305 5.547691 6.503988 5.769545 5.932591 4.189469 4.102458 3.361978 3.063469 2.438653 1.778993 0.000000 2.088546 2.076667 4.808465 2.591530 3.768076 4.707712 3.553471 4.385610 3.446451 3.659263 5.150415 5.726083 1.116298 2.126756 4.509428 3.672948 5.228169 5.584119 4.320091 5.381698 3.617033 4.073009 3.129688 3.764740 5.404001 5.840051 6.478630 6.384094 0.000000 C10H16N2O 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 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:6,8,11,10,5,12,9,13,7,4,3,2,1/CRV:8.3,9.3,11.2,13.1/rA:29O1NN2CCCC3CCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s3s4;s6;s2s8;s7;s10;s3s11;s1s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1306382 0.6138912 0.4660094 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= 6105 NPrTT= 30702 LenC2= 5825 LenP2D= 20129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.05D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 161 161 161 161 161 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -574.353328090192 -574.231162711098 0.122165379094 -574.511220856113 -0.280058145015 -574.490458458592 0.020762397520 -574.580473909658 -0.090015451065 -574.622135774490 -0.041661864832 -574.622849474337 -0.000713699847 -574.623007353901 -0.000157879564 -574.623024815818 -0.000017461917 -574.623026918256 -0.000002102438 -574.623156810421 -0.000129892165 -574.623157038807 -0.000000228387 -574.623156945109 0.000000093699 -574.623157166641 -0.000000221533 -574.623157184906 -0.000000018265 -574.623157185151 -0.000000000244 -574.623157185253 -0.000000000102 -574.623157185266 -0.000000000013 -574.623157185268 -0.000000000002 -574.623157185 19 5.717523376501e+02 -3.000046626009e+03 1.022414006357e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431378. IVT= 99880 IEndB= 99880 NGot= 4160749568 MDV= 4073483483 LenX= 4073483483 LenY= 4073456798 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749112 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339990. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.15D-15 1.11D-09 XBig12= 1.57D+02 4.88D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.15D-15 1.11D-09 XBig12= 4.94D+01 1.19D+00. 87 vectors produced by pass 2 Test12= 6.15D-15 1.11D-09 XBig12= 1.57D-01 2.88D-02. 87 vectors produced by pass 3 Test12= 6.15D-15 1.11D-09 XBig12= 6.93D-05 8.98D-04. 44 vectors produced by pass 4 Test12= 6.15D-15 1.11D-09 XBig12= 4.67D-09 5.78D-06. 3 vectors produced by pass 5 Test12= 6.15D-15 1.11D-09 XBig12= 3.35D-13 5.36D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 395 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.401 12.546 123.744 -0.662 -1.632 96.956 216.286 52.922 220.941 1.465 -1.707 167.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1029.800S 2017-06-21T06:41:34.000+02:00 -18.73222 -14.03438 -13.99929 -9.98840 -9.95819 -9.94952 -9.93133 -9.92535 -9.91243 -9.90745 -9.89888 -9.89853 -9.89318 -0.94137 -0.87422 -0.85568 -0.72735 -0.71200 -0.69648 -0.65890 -0.61918 -0.58446 -0.54730 -0.53752 -0.50862 -0.47732 -0.45331 -0.44283 -0.43485 -0.41291 -0.40859 -0.38646 -0.38266 -0.37361 -0.37115 -0.35837 -0.34860 -0.33550 -0.32955 -0.32291 -0.31741 -0.30863 -0.29289 -0.28676 -0.28356 -0.24903 -0.21835 -0.20347 -0.20191 -0.04983 -0.02213 0.06614 0.08078 0.08335 0.09426 0.09832 0.10063 0.10138 0.10586 0.11745 0.12808 0.13825 0.14135 0.14574 0.15775 0.16178 0.16749 0.17359 0.18507 0.19285 0.19700 0.20070 0.20626 0.21102 0.21313 0.22141 0.23105 0.23629 0.24433 0.25543 0.26905 0.27305 0.28423 0.29714 0.30111 0.30510 0.31581 0.32852 0.33601 0.35407 0.36299 0.37075 0.37724 0.38524 0.39878 0.40664 0.40895 0.42515 0.44594 0.45003 0.46453 0.46892 0.48576 0.49794 0.50847 0.51977 0.53571 0.55623 0.58325 0.60058 0.63240 0.64530 0.69751 0.71298 0.72875 0.76952 0.78115 0.78917 0.83332 0.84102 0.88774 0.90837 0.91198 0.93636 0.95997 0.96318 0.98128 0.99658 1.00657 1.01938 1.04526 1.06371 1.07752 1.11514 1.12768 1.13649 1.15245 1.17323 1.18371 1.19626 1.20754 1.26791 1.29130 1.34912 1.41280 1.45079 1.47199 1.52006 1.65426 22.40154 22.45365 22.51258 22.54314 22.59145 22.60536 22.63446 22.66571 22.66668 22.67798 31.48049 31.55376 41.54300 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 25 26 27 28 29 O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.266680 -0.080909 -0.062649 -0.176716 -0.401300 -0.430791 0.154481 -0.367181 -0.396406 -0.525418 -0.453853 -0.479741 -0.072427 0.229570 0.232506 0.203396 0.232281 0.214999 0.208898 0.205306 0.260779 0.210215 0.240532 0.242688 0.231210 0.228003 0.234173 0.226303 0.158731 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.266680 -0.080909 -0.062649 0.052854 0.034602 0.016489 0.154481 0.047024 0.074588 -0.042198 0.005360 -0.019265 0.086304 0.00000 1.27788723e+00 5.93245867e-01 9.04158776e-02 1.34400675e+02 1.25458548e+01 1.23743892e+02 -6.61820338e-01 -1.63198662e+00 9.69556663e+01 -21.7682 -8.1446 -0.0006 -0.0005 -0.0004 15.5584 31.2083 51.7164 79.7157 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2011 51.6975 79.5681 110.3282 134.2234 193.4001 232.8369 258.5065 286.7938 304.0082 357.0076 365.4696 427.3979 451.5546 497.4779 573.8365 642.8332 683.2145 736.8573 777.4054 797.0005 822.1716 848.7554 855.0117 879.4057 903.9484 917.8561 920.6070 956.9776 960.0678 983.1214 1016.1263 1033.2257 1047.9859 1086.2591 1095.9749 1119.8219 1142.9247 1158.7544 1163.4306 1194.4028 1203.9773 1221.5653 1243.6619 1263.2703 1271.3978 1288.7842 1292.2290 1298.4763 1320.4960 1334.4402 1341.2656 1350.5935 1352.4343 1382.0020 1400.7555 1445.0381 1449.7346 1460.2591 1463.9343 1468.4593 1477.2661 1482.1071 1612.9435 1623.3590 2905.9506 2951.9499 2966.3344 2986.3830 2988.2647 2993.9889 2994.3939 2996.3583 3018.1510 3044.7767 3045.9214 3057.8311 3058.4599 3074.9895 3075.9862 3090.9927 3.2793 5.9741 2.6696 1.9869 2.9641 2.9227 3.0367 3.5314 2.9511 2.3650 2.4202 3.6008 2.7952 2.8492 3.3740 2.3598 2.2633 2.8327 2.7017 3.8393 2.5023 1.6882 2.7563 2.2901 1.6810 2.0409 2.4900 2.0730 2.3467 2.0567 2.3692 2.8589 1.6426 2.0662 1.6501 1.9586 1.7643 1.4105 1.5247 1.4712 1.1808 1.4870 1.7065 1.9756 1.3307 1.2866 1.2800 1.4653 1.3407 1.9732 1.3610 1.4336 1.4212 1.4442 1.3944 1.9567 1.0894 1.0927 1.0872 1.0897 1.0823 1.0993 1.0855 7.7007 6.8715 1.0848 1.0811 1.0678 1.0600 1.0621 1.0640 1.0628 1.0654 1.0673 1.1005 1.0971 1.1005 1.0978 1.0970 1.0986 1.1046 0.0015 0.0094 0.0100 0.0142 0.0315 0.0644 0.0970 0.1390 0.1430 0.1288 0.1817 0.2834 0.3008 0.3423 0.4920 0.4578 0.5511 0.7791 0.8643 1.3671 0.9365 0.6724 1.1699 0.9864 0.7659 0.9826 1.2359 1.0351 1.2662 1.1169 1.3492 1.7392 1.0332 1.3370 1.1471 1.3861 1.3036 1.0855 1.2062 1.1733 0.9925 1.2700 1.5003 1.8003 1.2512 1.2254 1.2526 1.4416 1.3319 2.0272 1.4279 1.5195 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