Gaussian 09 GINC-KIMIK2065 CBGUSER 000020118 EM64L-G09RevD.01 27-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 222.1772999999999 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,6,5,3,8,7,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:37ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s4;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s3;s3;s4;s5;s5;s6;s6;s2;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6058.inp" -scrdir="/scratch/" chk=000020118.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 000020118 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 16 14 12 12 12 12 12 12 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 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 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 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 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 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 4 31 3 5 26 4 19 20 7 21 6 22 23 8 24 25 9 10 11 12 13 27 14 28 15 29 16 30 17 32 17 33 18 34 18 35 36 37 1.427 0.972 1.4558 1.4589 1.0192 1.5336 1.097 1.098 1.5131 1.0976 1.5341 1.0947 1.0974 1.4915 1.0973 1.098 1.3844 1.3843 1.3949 1.3949 1.3949 1.086 1.3949 1.0859 1.3949 1.0868 1.3949 1.0835 1.3947 1.0861 1.3949 1.0861 1.3947 1.0861 1.3949 1.0863 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 4 3 3 5 2 2 2 4 4 19 1 1 1 3 3 7 2 2 2 6 6 22 5 5 5 8 8 24 4 4 9 6 6 11 7 7 13 7 7 14 8 8 15 8 8 16 9 9 17 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16 1 2 2 2 3 3 3 3 3 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 31 5 26 26 4 19 20 19 20 20 3 7 21 7 21 21 6 22 23 22 23 23 8 24 25 24 25 25 9 10 10 11 12 12 13 27 27 14 28 28 15 29 29 16 30 30 17 32 32 17 33 33 18 34 34 18 35 35 14 36 36 16 37 37 107.5771 110.8591 110.0496 109.2315 110.8317 110.1323 109.2852 109.5274 109.2178 107.7862 110.2828 108.2008 106.889 111.4814 110.6804 109.1648 111.4 106.8753 109.9444 110.6683 109.5635 108.3119 112.4585 110.0374 108.6273 108.6288 109.6787 107.2781 119.2185 119.2392 121.5423 119.9964 120.0053 119.9983 119.2278 121.2684 119.5037 119.2257 122.2243 118.5432 120.0019 120.7336 119.2644 119.9969 123.3421 116.6434 119.9976 120.0048 119.9975 119.9985 120.0208 119.9802 120.0004 120.0079 119.9918 120.0037 120.0539 119.9414 120.008 120.0012 119.9908 119.9989 119.9968 120.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 31 31 31 5 5 5 26 26 26 3 3 3 26 26 26 2 2 2 19 19 19 20 20 20 1 1 3 3 21 21 2 2 2 22 22 22 23 23 23 5 5 24 24 25 25 4 4 10 10 4 4 9 9 6 6 12 12 6 6 11 11 7 7 27 27 7 7 28 28 8 8 29 29 8 8 30 30 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 7 21 4 19 20 4 19 20 6 22 23 6 22 23 1 7 21 1 7 21 1 7 21 9 10 9 10 9 10 8 24 25 8 24 25 8 24 25 11 12 11 12 11 12 13 27 13 27 14 28 14 28 15 29 15 29 16 30 16 30 17 32 17 32 17 33 17 33 18 34 18 34 18 35 18 35 14 36 14 36 13 36 13 36 16 37 16 37 15 37 15 37 69.5705 -168.2561 -50.8058 178.7932 -59.8481 58.3783 57.8431 179.2018 -62.5718 179.5698 -59.4304 57.915 -58.9978 62.002 179.3474 -59.7877 179.9943 58.2829 178.4982 58.2801 -63.4313 60.6673 -59.5507 178.7379 148.5847 -31.4398 -89.9794 89.9962 32.6061 -147.4183 -178.9171 59.8391 -57.3259 62.3276 -58.9162 -176.0811 -57.0414 -178.2851 64.5499 150.0201 -29.9937 -87.9342 92.052 29.0298 -150.9841 179.9887 0.1089 0.0138 -179.8661 -179.9822 -0.949 -0.0073 179.026 179.9862 0.117 0.0 -179.8692 -179.9841 -1.5634 0.0021 178.4228 -0.014 -179.9508 179.8681 -0.0688 0.001 179.7713 -179.0681 0.7023 0.002 -179.9486 179.8731 -0.0775 -0.0061 179.6464 -178.5301 1.1224 0.0079 -179.9243 179.9448 0.0125 -0.0014 179.9308 -179.7718 0.1604 -0.0061 -179.907 179.9445 0.0436 0.0082 179.909 -179.6447 0.2562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 8869 LenP2D= 28352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.55D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00198 0.00288 0.00323 0.00406 0.00523 0.01613 0.01741 0.02096 0.02136 0.02156 0.02157 0.02158 0.02158 0.02159 0.02160 0.02163 0.02170 0.02176 0.02190 0.02204 0.02226 0.02250 0.02263 0.02427 0.02807 0.04343 0.04814 0.04886 0.05474 0.05529 0.05585 0.05937 0.06453 0.07943 0.08906 0.09259 0.09333 0.12314 0.12722 0.12874 0.13170 0.14581 0.15738 0.15932 0.15989 0.16000 0.16001 0.16003 0.16010 0.16025 0.16075 0.18409 0.19027 0.19969 0.20653 0.22001 0.22011 0.22052 0.22139 0.23102 0.23383 0.23488 0.24713 0.25144 0.25407 0.28279 0.29569 0.31168 0.33776 0.33851 0.33949 0.33988 0.34064 0.34204 0.34637 0.34801 0.35113 0.35240 0.35254 0.35267 0.35270 0.35271 0.35272 0.35282 0.35450 0.35623 0.36364 0.37674 0.40176 0.42270 0.42474 0.42640 0.42953 0.44914 0.45822 0.45956 0.46302 0.46488 0.46655 0.46880 0.47036 0.48415 0.49459 0.53162 RFO step: Lambda=-4.78771647D-08. 1 2 3 0.00295651 0.00000399 0.00000000 0.00000231 0.00000003 0.00000003 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 R31 R32 R33 R34 R35 R36 R37 R38 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 A59 A60 A61 A62 A63 A64 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 D88 D89 D90 D91 D92 D93 2.75518 1.91249 2.80339 2.80291 1.94206 2.96343 2.10133 2.08823 2.87407 2.10493 2.92692 2.10761 2.08981 2.87585 2.09577 2.08973 2.67951 2.67541 2.68136 2.68089 2.67035 2.07497 2.67076 2.06759 2.67054 2.07381 2.67065 2.07422 2.67339 2.07141 2.67345 2.07167 2.67272 2.07106 2.67224 2.07116 2.07124 2.07069 1.79234 2.02355 1.96568 1.94978 1.89370 1.97992 1.88949 1.92257 1.88534 1.89040 1.86832 1.94010 1.91650 1.93909 1.89669 1.90252 1.93334 1.95489 1.89434 1.90955 1.90503 1.86486 1.95224 1.89682 1.88844 1.91842 1.93577 1.86977 2.09382 2.10767 2.08119 2.10704 2.10791 2.06767 2.10345 2.09151 2.08816 2.09890 2.06334 2.12068 2.10922 2.08422 2.08972 2.11027 2.08430 2.08859 2.09515 2.09307 2.09493 2.10042 2.09057 2.09217 2.09681 2.09193 2.09443 2.09593 2.09306 2.09418 2.08717 2.09708 2.09888 2.08646 2.09808 2.09863 0.48093 2.60147 -1.57505 -1.45466 0.68791 2.78655 2.55214 -1.58848 0.51016 3.10795 -1.03798 1.01674 -0.89130 1.24595 -2.98251 -0.73764 -2.85883 1.33124 -2.91455 1.24745 -0.84567 1.30700 -0.81419 -2.90731 2.82837 -0.34736 -1.37615 1.73130 0.71350 -2.46223 3.13394 1.01272 -1.01195 0.97050 -1.15072 3.10780 -1.06445 3.09752 1.07285 1.54419 -1.56095 -2.63027 0.54777 -0.56586 2.61218 3.09517 -0.05885 -0.01281 3.11636 -3.09898 0.06726 0.00872 -3.10823 -3.10490 0.04386 0.00106 -3.13335 3.10506 -0.04441 -0.00089 3.13283 0.00657 3.13925 -3.12262 0.01006 0.00158 -3.13280 3.11770 -0.01668 0.00018 -3.13632 3.13458 -0.00192 -0.00053 3.13660 -3.13423 0.00290 0.00382 3.13503 -3.12885 0.00236 -0.00789 -3.13909 3.12648 -0.00471 -0.00161 -3.13797 3.13488 -0.00147 0.00179 3.13814 -3.13534 0.00101 0.00003 -0.00001 0.00004 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -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 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00062 0.00099 -0.00010 -0.00016 -0.00017 -0.00011 -0.00016 -0.00018 -0.00013 -0.00019 -0.00020 0.00007 0.00014 0.00004 0.00011 0.00012 0.00019 0.00022 0.00007 -0.00014 -0.00029 -0.00019 -0.00025 0.00017 0.00011 0.00002 0.00005 -0.00005 -0.00002 -0.00004 -0.00011 0.00003 -0.00004 0.00006 -0.00004 0.00021 0.00011 -0.00013 -0.00004 -0.00007 0.00002 -0.00006 -0.00004 -0.00008 -0.00007 0.00009 0.00002 0.00016 0.00009 -0.00002 -0.00003 0.00008 0.00007 0.00005 0.00007 -0.00004 -0.00002 0.00018 -0.00011 0.00017 -0.00012 -0.00020 0.00009 -0.00013 0.00016 0.00005 -0.00011 0.00017 -0.00003 -0.00001 -0.00017 0.00000 -0.00002 -0.00007 0.00001 0.00012 -0.00005 -0.00004 -0.00009 -0.00001 -0.00005 -0.00002 0.00001 -0.00004 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00000 -0.00018 -0.00004 0.00004 0.00003 -0.00011 0.00012 0.00008 -0.00016 0.00011 -0.00010 -0.00001 0.00012 -0.00007 -0.00005 0.00010 0.00014 -0.00013 -0.00009 -0.00004 0.00001 -0.00021 -0.00003 -0.00002 0.00016 0.00012 -0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00003 0.00004 -0.00001 0.00000 -0.00007 0.00008 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00002 0.00051 0.00067 0.00053 -0.00017 0.00004 -0.00022 0.00007 0.00027 0.00001 -0.00398 -0.00393 -0.00391 -0.00428 -0.00423 -0.00422 -0.00036 -0.00039 -0.00035 -0.00051 -0.00053 -0.00050 -0.00043 -0.00045 -0.00042 0.00024 0.00034 0.00040 0.00049 0.00036 0.00045 -0.00034 -0.00039 -0.00034 -0.00052 -0.00057 -0.00052 -0.00046 -0.00051 -0.00047 -0.00028 -0.00006 -0.00034 -0.00012 -0.00019 0.00004 0.00006 0.00007 -0.00003 -0.00002 -0.00005 -0.00010 0.00004 -0.00001 0.00019 0.00019 -0.00003 -0.00002 -0.00023 -0.00032 -0.00001 -0.00010 0.00002 -0.00003 0.00001 -0.00004 -0.00004 0.00000 0.00001 0.00005 0.00002 0.00003 0.00001 0.00002 0.00007 -0.00001 0.00016 0.00008 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00004 -0.00004 0.00003 -0.00005 -0.00008 0.00000 0.00000 0.00008 2.75523 1.91238 2.80357 2.80288 1.94205 2.96327 2.10134 2.08820 2.87400 2.10494 2.92705 2.10756 2.08977 2.87576 2.09576 2.08968 2.67948 2.67542 2.68132 2.68092 2.67032 2.07497 2.67075 2.06758 2.67056 2.07380 2.67059 2.07421 2.67339 2.07140 2.67343 2.07166 2.67267 2.07105 2.67224 2.07115 2.07123 2.07069 1.79243 2.02355 1.96550 1.94974 1.89374 1.97995 1.88938 1.92269 1.88542 1.89024 1.86844 1.94000 1.91648 1.93921 1.89663 1.90247 1.93343 1.95502 1.89421 1.90946 1.90499 1.86488 1.95202 1.89679 1.88842 1.91858 1.93589 1.86976 2.09385 2.10766 2.08118 2.10701 2.10792 2.06770 2.10346 2.09148 2.08818 2.09890 2.06337 2.12065 2.10920 2.08425 2.08971 2.11026 2.08423 2.08867 2.09516 2.09307 2.09492 2.10043 2.09053 2.09221 2.09681 2.09193 2.09443 2.09592 2.09310 2.09416 2.08717 2.09705 2.09892 2.08648 2.09808 2.09861 0.48143 2.60215 -1.57452 -1.45482 0.68794 2.78632 2.55221 -1.58821 0.51018 3.10397 -1.04191 1.01283 -0.89559 1.24172 -2.98673 -0.73801 -2.85922 1.33089 -2.91505 1.24692 -0.84616 1.30657 -0.81464 -2.90772 2.82862 -0.34702 -1.37575 1.73180 0.71386 -2.46178 3.13360 1.01233 -1.01229 0.96999 -1.15128 3.10728 -1.06491 3.09701 1.07238 1.54391 -1.56101 -2.63061 0.54765 -0.56605 2.61222 3.09523 -0.05878 -0.01284 3.11634 -3.09903 0.06716 0.00876 -3.10824 -3.10472 0.04406 0.00103 -3.13338 3.10483 -0.04473 -0.00090 3.13273 0.00659 3.13922 -3.12260 0.01003 0.00154 -3.13280 3.11771 -0.01663 0.00020 -3.13629 3.13459 -0.00190 -0.00047 3.13659 -3.13407 0.00298 0.00380 3.13501 -3.12882 0.00239 -0.00786 -3.13905 3.12648 -0.00472 -0.00158 -3.13801 3.13491 -0.00153 0.00171 3.13814 -3.13535 0.00108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.008876 0.002957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.333604e-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 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 4 31 3 5 26 4 19 20 7 21 6 22 23 8 24 25 9 10 11 12 13 27 14 28 15 29 16 30 17 32 17 33 18 34 18 35 36 37 1.458 1.012 1.4835 1.4832 1.0277 1.5682 1.112 1.105 1.5209 1.1139 1.5489 1.1153 1.1059 1.5218 1.109 1.1058 1.4179 1.4158 1.4189 1.4187 1.4131 1.098 1.4133 1.0941 1.4132 1.0974 1.4132 1.0976 1.4147 1.0961 1.4147 1.0963 1.4143 1.096 1.4141 1.096 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 4 3 3 5 2 2 2 4 4 19 1 1 1 3 3 7 2 2 2 6 6 22 5 5 5 8 8 24 4 4 9 6 6 11 7 7 13 7 7 14 8 8 15 8 8 16 9 9 17 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16 1 2 2 2 3 3 3 3 3 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 31 5 26 26 4 19 20 19 20 20 3 7 21 7 21 21 6 22 23 22 23 23 8 24 25 24 25 25 9 10 10 11 12 12 13 27 27 14 28 28 15 29 29 16 30 30 17 32 32 17 33 33 18 34 34 18 35 35 14 36 36 16 37 37 102.6936 115.941 112.6252 111.7144 108.5012 113.4413 108.2596 110.1553 108.022 108.312 107.047 111.1598 109.8071 111.1015 108.6726 109.0065 110.7721 112.0068 108.5375 109.4089 109.1501 106.8489 111.8549 108.6796 108.1999 109.9171 110.9113 107.13 119.9673 120.7608 119.2435 120.7244 120.7746 118.469 120.5189 119.8346 119.6427 120.2581 118.2206 121.5057 120.8495 119.4169 119.7322 120.9093 119.4217 119.6675 120.0435 119.924 120.0304 120.3453 119.7808 119.8726 120.1384 119.8588 120.0021 120.0881 119.9237 119.9877 119.5863 120.154 120.257 119.5455 120.2113 120.2426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 31 31 31 5 5 5 26 26 26 3 3 3 26 26 26 2 2 2 19 19 19 20 20 20 1 1 3 3 21 21 2 2 2 22 22 22 23 23 23 5 5 24 24 25 25 4 4 10 10 4 4 9 9 6 6 12 12 6 6 11 11 7 7 27 27 7 7 28 28 8 8 29 29 8 8 30 30 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 3 7 21 4 19 20 4 19 20 6 22 23 6 22 23 1 7 21 1 7 21 1 7 21 9 10 9 10 9 10 8 24 25 8 24 25 8 24 25 11 12 11 12 11 12 13 27 13 27 14 28 14 28 15 29 15 29 16 30 16 30 17 32 17 32 17 33 17 33 18 34 18 34 18 35 18 35 14 36 14 36 13 36 13 36 16 37 16 37 15 37 15 27.555 149.0535 -90.2436 -83.3456 39.4141 159.6574 146.2271 -91.0131 29.2301 178.0725 -59.4721 58.2549 -51.0679 71.3875 -170.8854 -42.2638 -163.7989 76.2743 -166.9912 71.4736 -48.4531 74.8856 -46.6496 -166.5764 162.0539 -19.9022 -78.8476 99.1964 40.8804 -141.0756 179.5618 58.0247 -57.9802 55.6058 -65.9313 178.0638 -60.9882 177.4747 61.4698 88.4756 -89.436 -150.7035 31.3849 -32.4215 149.6669 177.3399 -3.3721 -0.7337 178.5543 -177.5584 3.8537 0.4995 -178.0884 -177.8979 2.5132 0.061 -179.528 177.9068 -2.5443 -0.051 179.4979 0.3765 179.8659 -178.9128 0.5766 0.0905 -179.4962 178.6311 -0.9555 0.0104 -179.6978 179.598 -0.1102 -0.0304 179.7141 -179.5782 0.1663 0.2189 179.624 -179.2699 0.1352 -0.4519 -179.8564 179.1344 -0.2701 -0.0924 -179.7922 179.6153 -0.0845 0.1023 179.802 -179.642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,6,5,3,8,7,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:37ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s4;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s3;s3;s4;s5;s5;s6;s6;s2;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13229 0.85950 0.94122 0.91734 1.19795 1.11795 1.14970 0.41744 0.32563 0.40014 1.15932 0.83093 0.83331 0.76664 0.91021 1.00632 1.14552 0.06934 0.22123 0.31766 1.17429 0.81412 0.73519 0.60417 0.82556 0.87645 0.95633 0.02400 0.10896 0.29860 1.17435 0.81395 0.74012 0.61994 0.91494 0.85911 0.81195 0.11536 0.13863 0.05664 1.17429 0.81421 0.73248 0.62648 0.82364 0.87802 0.95036 0.03351 0.11352 0.24245 1.17419 0.81413 0.72386 0.64315 0.87300 0.89814 0.93658 0.09134 0.15946 0.23643 1.17433 0.81388 0.75842 0.35932 0.86288 0.82001 0.93937 -0.05543 0.07312 -0.22221 1.17436 0.81397 0.75930 0.34546 0.91209 0.89165 0.80525 -0.12248 -0.14868 0.06080 1.17432 0.81402 0.75060 0.53217 0.88019 0.82740 0.93894 0.15353 0.20893 0.17556 1.17433 0.81399 0.75252 0.53299 0.87774 0.81347 0.95094 0.11545 0.15852 0.19655 1.17434 0.81403 0.75181 0.53665 0.91448 0.90923 0.81477 0.07264 0.22619 0.22880 1.17432 0.81400 0.75097 0.53591 0.93191 0.89820 0.81568 0.13058 0.10177 0.23314 1.17438 0.81411 0.75553 0.50566 0.87407 0.81188 0.93987 0.08898 0.17250 0.10043 1.17438 0.81409 0.75529 0.51033 0.87579 0.81037 0.93870 0.08720 0.17558 0.09325 1.17438 0.81410 0.75644 0.50388 0.92749 0.89458 0.80182 0.12482 0.02982 0.20461 1.17438 0.81407 0.75452 0.51874 0.91386 0.90955 0.80150 -0.01124 0.18245 0.20550 1.17438 0.81413 0.75540 0.51648 0.88644 0.82017 0.91977 0.17896 0.21217 -0.03004 1.17437 0.81414 0.75518 0.51436 0.92627 0.89726 0.80412 0.12255 0.07066 0.17030 0.51832 0.25053 0.51885 0.26653 0.52175 0.25444 0.52608 0.28523 0.51862 0.24937 0.51571 0.26991 0.51428 0.25178 0.51568 0.26345 0.52094 0.23642 0.51671 0.21278 0.52099 0.23843 0.52303 0.24455 0.49957 0.15620 0.52116 0.24913 0.52122 0.24925 0.52109 0.24804 0.52143 0.24885 0.52081 0.24781 0.52075 0.24694 -1.3522 0.2477 -0.1420 1.3821 -107.8064 -103.4530 -104.9745 6.3895 -2.2431 2.2599 -2.3951 1.9583 0.4368 6.3895 -2.2431 2.2599 -38.9808 -10.7200 -4.2872 -19.3957 55.8225 -30.6251 26.7041 4.4272 6.7101 -7.2788 -10606.8679 -766.8669 -479.1680 228.8274 140.1993 -48.4332 -4.5351 -14.5271 -4.7552 -1938.7594 -1918.9447 -214.9613 97.7848 -28.2957 35.5658 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 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,6,5,3,8,7,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:37ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s4;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s3;s3;s4;s5;s5;s6;s6;s2;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.665055 0.000000 2.434219 1.483493 0.000000 1.457978 2.477171 1.568181 0.000000 3.546497 1.483236 2.515119 3.232259 0.000000 4.438896 2.495688 3.863789 4.526489 1.548861 0.000000 2.457573 3.810000 2.547476 1.520893 4.663857 6.016139 0.000000 5.633457 3.848751 5.056260 5.601460 2.543589 1.521832 7.081710 0.000000 3.758718 4.666853 3.280108 2.545202 5.282351 6.763869 1.417935 7.657288 0.000000 2.810347 4.606426 3.476079 2.553442 5.686636 6.894266 1.415765 8.091219 2.444649 0.000000 5.898700 4.685411 5.787145 5.978765 3.381167 2.556511 7.449971 1.418914 8.016651 8.460255 0.000000 6.796945 4.686688 5.811376 6.582884 3.390329 2.556934 7.997023 1.418665 8.427021 9.073610 2.438242 0.000000 4.901512 5.964518 4.528753 3.847670 6.666562 8.147774 2.458127 9.063578 1.413091 2.827268 9.425854 9.803782 0.000000 4.215787 5.917296 4.672467 3.850964 6.990995 8.256175 2.453229 9.432739 2.820686 1.413308 9.804952 10.365070 2.445234 0.000000 7.209252 5.999850 7.023049 7.194550 4.613635 3.858556 8.617755 2.463106 9.050876 9.698200 1.413190 2.820036 10.443945 11.008684 0.000000 7.962932 6.001224 7.043440 7.705395 4.620838 3.859310 9.096230 2.463667 9.417448 10.239157 2.821210 1.413246 10.787360 11.511789 2.443863 0.000000 5.088521 6.499891 5.107706 4.361613 7.416234 8.813519 2.841445 9.870223 2.449475 2.453403 10.241790 10.697241 1.414700 1.414730 11.350782 11.764607 0.000000 8.146411 6.564801 7.579879 7.978130 5.128089 4.372256 9.379190 2.850920 9.705942 10.525532 2.450419 2.449630 11.086941 11.810617 1.414341 1.414088 12.070455 0.000000 3.395089 2.179381 1.111977 2.213002 2.710397 4.194743 2.899336 5.166751 3.133745 4.039067 5.944882 5.713716 4.361767 5.051834 7.048442 6.854535 5.188341 7.454209 0.000000 2.783374 2.109299 1.105041 2.180038 3.412957 4.591364 2.666524 5.903968 3.488228 3.208917 6.723341 6.606531 4.505862 4.293750 7.997633 7.899790 4.844366 8.523265 1.797152 0.000000 2.113537 2.850765 2.195087 1.113880 3.071067 4.399760 2.158077 5.214162 2.716593 3.373894 5.413513 6.200695 4.097063 4.557095 6.515388 7.184650 4.851091 7.326070 2.463472 3.084283 0.000000 4.397679 2.164172 2.819664 3.769174 1.115301 2.188825 5.036018 2.757382 5.394291 6.176596 3.747814 3.146075 6.738507 7.379883 4.762861 4.304821 7.626396 4.997146 2.570269 3.689762 3.535267 0.000000 3.269562 2.113274 2.752495 2.920788 1.105878 2.178467 4.361547 2.792197 4.919751 5.467748 3.163984 3.814272 6.332556 6.766072 4.343516 4.839315 7.138967 5.061561 2.927485 3.795957 2.425465 1.783775 0.000000 4.984790 2.718320 4.131551 5.073846 2.174678 1.109033 6.495293 2.166988 7.265147 7.287354 3.417851 2.701162 8.602076 8.621266 4.599291 4.094071 9.211313 4.872918 4.454490 4.651280 5.130826 2.546185 3.086531 0.000000 4.055909 2.709192 4.102575 4.491381 2.166050 1.105839 5.998350 2.177196 6.918007 6.720468 2.721217 3.421789 8.287656 8.122881 4.112897 4.607921 8.822187 4.887368 4.670393 4.764758 4.433859 3.090086 2.498156 1.781935 0.000000 3.401601 1.027692 2.104736 3.332310 2.093816 2.663176 4.512494 4.096755 5.380317 5.148274 5.129489 4.759917 6.592931 6.405598 6.437480 6.146720 7.039969 6.873678 2.713460 2.283564 3.838788 2.560336 2.982320 2.448354 2.932470 0.000000 4.127151 4.586556 3.292486 2.749040 4.912665 6.437192 2.182965 7.156911 1.098025 3.440826 7.497175 7.827748 2.176535 3.918573 8.424005 8.720548 3.441898 8.997109 2.846956 3.760927 2.544036 4.861848 4.489369 6.989545 6.722896 5.356623 0.000000 2.409280 4.451708 3.609219 2.733645 5.631306 6.651802 2.160199 7.932639 3.426273 1.094123 8.289515 8.994855 3.920939 2.193335 9.590357 10.207839 3.453543 10.479605 4.411751 3.272414 3.657476 6.277596 5.473039 7.006206 6.329712 4.913400 4.331136 0.000000 5.294815 4.565768 5.622166 5.562655 3.453153 2.758467 7.022741 2.178816 7.694000 7.940661 1.097413 3.433972 9.088187 9.296482 2.177086 3.918597 9.814130 3.442564 5.933832 6.550415 5.001018 4.081770 3.024300 3.745681 2.518398 5.119617 7.274392 7.701726 0.000000 6.953436 4.568466 5.666930 6.668171 3.469564 2.759447 8.023470 2.178823 8.439438 9.067260 3.434246 1.097631 9.774866 10.322509 3.917637 2.176617 10.644799 3.441690 5.515042 6.335576 6.426437 3.045648 4.151175 2.494081 3.742793 4.438888 7.870680 9.001994 4.342699 0.000000 1.012048 1.946064 2.275499 1.948950 2.870847 3.569228 3.218473 4.864974 4.453519 3.644325 5.252668 6.023602 5.668424 5.055882 6.619372 7.248028 5.920043 7.507879 3.305693 2.672371 2.513248 3.823530 2.814691 4.043824 3.151237 2.601596 4.685903 3.182057 4.716657 6.142764 0.000000 5.877973 6.740325 5.298590 4.721813 7.308027 8.829507 3.449297 9.636357 2.178014 3.923382 9.988008 10.281493 1.096143 3.440065 10.913238 11.183410 2.180606 11.481765 4.937227 5.338460 4.810623 7.245579 6.950667 9.293864 9.058757 7.372148 2.502996 5.016944 9.715093 10.246380 6.611768 0.000000 4.842972 6.668483 5.518318 4.728357 7.830795 9.009257 3.444303 10.249219 3.916913 2.176781 10.619085 11.220050 3.439109 1.096281 11.861000 12.403413 2.179049 12.702077 5.995867 5.020675 5.498656 8.284635 7.644448 9.328167 8.791879 7.075269 5.014736 2.529700 10.061298 11.163029 5.662380 4.346857 0.000000 7.645831 6.760961 7.722286 7.700599 5.418866 4.732475 9.085065 3.452511 9.510047 10.141886 2.177247 3.915971 10.881205 11.436154 1.095956 3.438481 11.777478 2.179825 7.783610 8.724400 6.948384 5.651818 4.982085 5.549498 4.815310 7.279696 8.889841 10.025299 2.503088 5.013566 7.140206 11.340440 12.274633 0.000000 8.876719 6.763176 7.755223 8.534375 5.429783 4.733699 9.879824 3.453333 10.123171 11.047105 3.917203 2.178041 11.461435 12.285551 3.438476 1.096012 12.478734 2.179488 7.469189 8.564397 8.036510 4.955385 5.737413 4.794532 5.555791 6.818197 9.384459 11.056623 5.014584 2.503281 8.154023 11.799094 13.193673 4.346378 0.000000 6.153238 7.567792 6.162336 5.457620 8.494135 9.899701 3.937495 10.953463 3.443350 3.446924 11.325251 11.757247 2.181860 2.182990 12.417948 12.814344 1.096054 13.125715 6.195910 5.840063 5.926852 8.668568 8.222184 10.277822 9.914275 8.071840 4.347145 4.363391 10.897475 11.684391 6.991746 2.513854 2.513044 12.832899 13.508091 0.000000 9.165742 7.635629 8.605567 8.966694 6.184917 5.467992 10.337271 3.946678 10.594392 11.513363 3.444117 3.443744 11.956688 12.777542 2.181908 2.182016 12.985361 1.095763 8.426871 9.566340 8.258255 5.998917 6.066920 5.948891 5.963689 7.955397 9.835603 11.497445 4.347873 4.347428 8.559743 12.295876 13.687161 2.513732 2.513786 14.027237 0.000000 1.2438483 0.1235337 0.1213021 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 8959 LenP2D= 28610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.07D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 206 206 206 206 206 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -749.704735476980 -749.815121201601 -0.110385724621 -750.013999376464 -0.198878174864 -750.020924746277 -0.006925369813 -750.026010884658 -0.005086138380 -750.026235102873 -0.000224218215 -750.026251881607 -0.000016778734 -750.026442991222 -0.000191109615 -750.026443361101 -0.000000369879 -750.026443352920 0.000000008181 -750.026443436360 -0.000000083440 -750.026443441207 -0.000000004846 -750.026443441559 -0.000000000353 -750.026443441561 -0.000000000002 -750.026443441574 -0.000000000014 -750.026443442 15 7.473299886602e+02 -4.075601120589e+03 1.412931452354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.32010883e-01 9.74662481e-02 -5.58750205e-02 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 8 7 6 6 6 6 6 6 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 1 1 1 0.007954177 -0.007129298 0.028294038 -0.000576168 -0.008777122 -0.018781651 0.006519180 -0.003453444 -0.003111477 0.005407487 0.012163729 -0.014835285 -0.004160442 -0.011033622 0.001217596 0.009936479 -0.000292378 -0.003946788 -0.026669662 -0.021014794 0.001599649 0.010879653 -0.004630172 -0.000211316 0.004924574 0.004667698 -0.013913825 0.005966249 0.008033079 0.018762969 -0.007060617 -0.004617480 -0.004448497 -0.004817590 0.012703120 0.007624072 0.004591205 0.004489012 -0.011668518 0.004900151 0.003694123 0.008923043 -0.009289843 -0.004826513 -0.004556604 -0.002474965 0.008255081 0.003945959 0.011586085 0.007723984 0.000054862 -0.011939244 0.008587358 0.000433579 -0.000851451 0.002294676 -0.004846314 0.007124315 0.010653041 0.009095299 -0.004184821 0.001431423 -0.012128903 -0.005958167 0.012735114 0.009102996 0.000348876 0.002790319 -0.004094697 0.003271133 -0.006579847 0.006129562 0.001932111 -0.004266510 -0.002712900 -0.001352933 -0.006864771 0.007919810 -0.003833265 -0.003561187 -0.005348681 -0.004571794 -0.006092224 0.001808678 0.002280832 -0.005962850 -0.002919086 0.008405266 -0.001116829 0.001006098 -0.008564706 -0.015075852 0.002061176 0.003031571 0.001955685 -0.005835542 0.003050666 0.001895048 0.005778754 -0.005754642 -0.002265604 -0.002981590 -0.000103563 0.006047486 0.002931541 0.005853859 0.003734503 -0.000256945 -0.005799997 0.003706021 -0.000091063 0.028294038 0.008005442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -750.054614974431 -750.054644487371 -0.000029512940 -750.054644412562 0.000000074809 -750.054644581505 -0.000000168943 -750.054644598768 -0.000000017262 -750.054644600528 -0.000000001761 -750.054644600547 -0.000000000019 -750.054644600579 -0.000000000032 -750.054644601 8 7.460810153985e+02 -4.070818878575e+03 1.411324135096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.732960 -14.007376 -9.945336 -9.934002 -9.931424 -9.920230 -9.910181 -9.910124 -9.909719 -9.908821 -9.908763 -9.907886 -9.905186 -9.899896 -9.898941 -9.897925 -9.897362 -9.891042 -0.912685 -0.836344 -0.781367 -0.767924 -0.718203 -0.692604 -0.677035 -0.664713 -0.660969 -0.626281 -0.580254 -0.554391 -0.549296 -0.537432 -0.526860 -0.507839 -0.466652 -0.461877 -0.445250 -0.430423 -0.425761 -0.418703 -0.413192 -0.402674 -0.393774 -0.383537 -0.375762 -0.374361 -0.365083 -0.362790 -0.355686 -0.345915 -0.331373 -0.318486 -0.315159 -0.309182 -0.301750 -0.298591 -0.295250 -0.290098 -0.261980 -0.229463 -0.222936 -0.218514 -0.216730 -0.206492 -0.191852 -0.041479 -0.040754 -0.030429 -0.028235 0.044942 0.078681 0.081419 0.088922 0.093217 0.096867 0.104795 0.110562 0.120714 0.123088 0.130905 0.133610 0.135535 0.138339 0.141654 0.147760 0.151209 0.153641 0.159043 0.161296 0.174232 0.180110 0.186488 0.188454 0.197625 0.205363 0.213405 0.221060 0.224179 0.237642 0.242999 0.252675 0.261150 0.275232 0.277933 0.280921 0.282233 0.292861 0.293314 0.297350 0.308102 0.315512 0.320352 0.329461 0.343327 0.346479 0.349254 0.354672 0.357386 0.361031 0.367015 0.367917 0.376626 0.383045 0.389245 0.392349 0.400736 0.403829 0.407051 0.411825 0.414922 0.423203 0.430588 0.436015 0.439558 0.451940 0.457521 0.469188 0.482565 0.494287 0.499459 0.504786 0.506966 0.531418 0.551846 0.580081 0.596264 0.604712 0.607661 0.625210 0.628906 0.636735 0.643375 0.651893 0.658286 0.667645 0.674004 0.721839 0.740508 0.747106 0.762193 0.784678 0.800617 0.821239 0.836160 0.866755 0.909545 0.910139 0.917921 0.920333 0.928651 0.941516 0.960486 0.972182 0.988992 1.001439 1.016380 1.031546 1.041933 1.048334 1.071582 1.076439 1.098533 1.116128 1.122038 1.145904 1.165729 1.169263 1.178722 1.193338 1.217924 1.221545 1.258359 1.314492 1.322851 1.333387 1.420135 1.464936 1.501521 1.508935 1.763868 22.311783 22.330726 22.505548 22.526881 22.549905 22.561523 22.566580 22.597361 22.636833 22.645314 22.664585 22.671293 22.676253 22.691624 22.772984 22.786443 31.483895 41.562291 29.118021 22.049459 15.958990 15.958830 15.958040 15.955848 15.955929 15.956418 15.955884 15.956073 15.955326 15.955084 15.954517 15.956022 15.955023 15.956264 15.956137 15.954696 2.393483 1.852321 1.484918 1.506795 1.494179 1.616831 1.603347 1.609091 1.602456 1.642389 1.490129 1.489498 1.431563 1.439279 1.413967 1.488205 1.071950 1.035994 1.151670 1.245290 1.327096 1.374178 1.235429 1.334128 1.358190 1.273286 1.309753 1.303827 1.324780 1.201806 1.352055 1.217748 1.207714 1.163172 1.088528 1.080484 1.456978 1.336628 1.507480 1.418933 2.040413 1.134004 1.210197 1.264806 1.280682 1.870514 1.837783 1.368079 1.433865 1.401667 1.416965 1.280382 1.101569 1.262068 1.463157 1.353375 1.445783 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0.51634 0.26131 0.51598 0.25763 0.51615 0.25878 0.51624 0.25886 0.51580 0.25506 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 30 31 32 33 34 35 36 37 O N C C C C C C 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 H H H -0.480443 -0.390113 -0.461150 -0.180649 -0.336494 -0.578711 0.454477 0.496358 -0.422316 -0.403682 -0.408307 -0.411338 -0.228974 -0.219966 -0.226510 -0.226452 -0.243259 -0.241506 0.209476 0.252282 0.206929 0.214527 0.236597 0.196643 0.228219 0.279474 0.227368 0.280050 0.236915 0.229432 0.361377 0.221908 0.222351 0.226391 0.225066 0.224894 0.229138 0.00000 -8.79087710e-01 1.05420995e+00 5.52459116e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2344 2.6795 1.4042 3.7609 -104.6494 -109.5491 -102.0558 2.4378 3.3157 -0.4507 0.7687 -4.1310 3.3623 2.4378 3.3157 -0.4507 26.5194 32.9144 36.9876 -12.8138 42.1855 -22.2480 -14.8921 9.9662 6.1847 -32.2123 -9964.7665 -665.1812 -676.4894 -177.9313 330.3848 53.2378 34.6248 140.6981 52.7767 -1842.3586 -1878.4496 -210.2087 -19.9985 24.2833 48.3223 0 -750.0546446 4.691E-9 1.885E-5 0.5715214,-3.0713237,2.4998024,1.8124721,2.4651393,-0.3350594 C01 [X(C16H19N1O1)] -0.8790877 1.05421 0.5524591 @ -0.000015540 -0.000035153 0.000002911 -0.000080836 -0.000001129 0.000036750 0.000046942 -0.000024334 -0.000038155 0.000019203 0.000045065 -0.000008603 0.000048995 0.000024375 -0.000021362 -0.000074771 -0.000034409 0.000000016 -0.000012136 0.000028756 -0.000029684 0.000019823 0.000000790 -0.000000014 -0.000009611 -0.000021984 0.000012665 0.000016065 -0.000017576 -0.000001595 0.000021707 -0.000000527 0.000012693 -0.000006289 0.000018989 -0.000007304 0.000011612 -0.000005429 0.000009859 -0.000016830 -0.000007880 0.000001342 -0.000015394 0.000020893 -0.000003799 0.000019043 0.000007931 0.000018521 -0.000005645 0.000005620 -0.000012886 0.000010430 -0.000011716 0.000007210 0.000004165 0.000002176 0.000026637 -0.000013726 0.000005871 -0.000008302 0.000003821 -0.000006252 0.000007557 -0.000008131 -0.000024830 0.000020066 0.000001986 0.000005901 0.000009265 0.000020448 -0.000006220 0.000005063 -0.000005025 0.000013311 -0.000005829 0.000023445 0.000010613 -0.000026077 0.000001923 -0.000001083 0.000003485 0.000002617 -0.000002234 -0.000009253 -0.000006035 0.000009455 -0.000003118 -0.000003976 -0.000013340 0.000005771 0.000013041 -0.000000526 -0.000008977 -0.000000807 -0.000003903 0.000003173 -0.000003959 -0.000005129 -0.000011012 -0.000004632 0.000016095 0.000003014 0.000001121 -0.000001810 0.000003909 -0.000006263 -0.000002845 -0.000001347 0.000003222 0.000012469 0.000007407 222.1772999999999 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,6,5,3,8,7,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:37ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s4;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s3;s3;s4;s5;s5;s6;s6;s2;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000020118 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,6,5,3,8,7,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:37ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s4;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s3;s3;s4;s5;s5;s6;s6;s2;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22069.inp" -scrdir="/scratch/" chk=000020118-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 000020118 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 16 14 12 12 12 12 12 12 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 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 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 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 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| 0.000185 0.000047 0.081307 0.028456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.843849e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1163.3590844673 218 508 218 65 65 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 37 37 37 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 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,6,5,3,8,7,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:37ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s4;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s3;s3;s4;s5;s5;s6;s6;s2;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.665055 0.000000 2.434219 1.483492 0.000000 1.457978 2.477171 1.568180 0.000000 3.546498 1.483237 2.515119 3.232260 0.000000 4.438897 2.495688 3.863789 4.526489 1.548860 0.000000 2.457573 3.810000 2.547476 1.520893 4.663857 6.016139 0.000000 5.633457 3.848751 5.056260 5.601460 2.543589 1.521832 7.081710 0.000000 3.758718 4.666853 3.280108 2.545202 5.282352 6.763869 1.417935 7.657288 0.000000 2.810347 4.606426 3.476079 2.553441 5.686636 6.894265 1.415766 8.091218 2.444649 0.000000 5.898700 4.685411 5.787144 5.978765 3.381166 2.556511 7.449971 1.418914 8.016651 8.460255 0.000000 6.796946 4.686689 5.811376 6.582884 3.390329 2.556934 7.997023 1.418666 8.427021 9.073610 2.438242 0.000000 4.901512 5.964518 4.528753 3.847670 6.666562 8.147774 2.458126 9.063578 1.413091 2.827268 9.425854 9.803782 0.000000 4.215786 5.917296 4.672467 3.850964 6.990995 8.256175 2.453230 9.432739 2.820686 1.413308 9.804952 10.365071 2.445234 0.000000 7.209252 5.999851 7.023048 7.194550 4.613635 3.858556 8.617755 2.463106 9.050876 9.698200 1.413190 2.820036 10.443945 11.008684 0.000000 7.962932 6.001224 7.043439 7.705395 4.620837 3.859309 9.096230 2.463667 9.417448 10.239156 2.821210 1.413245 10.787360 11.511789 2.443863 0.000000 5.088521 6.499891 5.107706 4.361614 7.416235 8.813519 2.841445 9.870223 2.449476 2.453403 10.241790 10.697241 1.414700 1.414730 11.350783 11.764607 0.000000 8.146411 6.564801 7.579879 7.978131 5.128089 4.372256 9.379190 2.850920 9.705943 10.525532 2.450420 2.449630 11.086941 11.810617 1.414341 1.414089 12.070455 0.000000 3.395089 2.179381 1.111978 2.213002 2.710398 4.194743 2.899337 5.166750 3.133745 4.039067 5.944882 5.713716 4.361767 5.051835 7.048442 6.854535 5.188341 7.454209 0.000000 2.783375 2.109298 1.105042 2.180038 3.412958 4.591365 2.666524 5.903968 3.488228 3.208917 6.723341 6.606532 4.505862 4.293751 7.997633 7.899790 4.844367 8.523265 1.797153 0.000000 2.113537 2.850765 2.195087 1.113881 3.071067 4.399761 2.158076 5.214162 2.716592 3.373893 5.413514 6.200695 4.097062 4.557095 6.515388 7.184651 4.851091 7.326071 2.463472 3.084283 0.000000 4.397680 2.164172 2.819664 3.769174 1.115301 2.188825 5.036017 2.757383 5.394291 6.176595 3.747814 3.146076 6.738507 7.379883 4.762861 4.304821 7.626396 4.997146 2.570268 3.689761 3.535267 0.000000 3.269562 2.113274 2.752494 2.920788 1.105878 2.178467 4.361546 2.792197 4.919751 5.467747 3.163985 3.814273 6.332555 6.766072 4.343517 4.839316 7.138967 5.061562 2.927484 3.795957 2.425465 1.783775 0.000000 4.984791 2.718321 4.131551 5.073846 2.174678 1.109033 6.495293 2.166988 7.265148 7.287354 3.417850 2.701162 8.602076 8.621266 4.599291 4.094071 9.211314 4.872919 4.454490 4.651281 5.130827 2.546185 3.086531 0.000000 4.055910 2.709192 4.102575 4.491381 2.166050 1.105840 5.998350 2.177196 6.918007 6.720468 2.721216 3.421790 8.287656 8.122881 4.112897 4.607920 8.822187 4.887368 4.670393 4.764758 4.433860 3.090087 2.498157 1.781935 0.000000 3.401601 1.027692 2.104736 3.332310 2.093816 2.663176 4.512494 4.096754 5.380317 5.148274 5.129488 4.759917 6.592931 6.405598 6.437479 6.146719 7.039969 6.873678 2.713460 2.283564 3.838788 2.560336 2.982320 2.448354 2.932470 0.000000 4.127151 4.586556 3.292486 2.749040 4.912665 6.437192 2.182965 7.156910 1.098026 3.440826 7.497174 7.827748 2.176535 3.918574 8.424005 8.720547 3.441899 8.997108 2.846955 3.760927 2.544036 4.861847 4.489368 6.989545 6.722896 5.356622 0.000000 2.409280 4.451709 3.609220 2.733645 5.631307 6.651802 2.160200 7.932639 3.426273 1.094122 8.289515 8.994856 3.920938 2.193335 9.590357 10.207839 3.453542 10.479606 4.411752 3.272415 3.657477 6.277597 5.473039 7.006207 6.329713 4.913401 4.331137 0.000000 5.294815 4.565768 5.622165 5.562655 3.453153 2.758467 7.022740 2.178816 7.693999 7.940661 1.097412 3.433972 9.088187 9.296481 2.177086 3.918597 9.814130 3.442564 5.933831 6.550414 5.001018 4.081770 3.024300 3.745681 2.518397 5.119617 7.274392 7.701727 0.000000 6.953436 4.568466 5.666930 6.668170 3.469563 2.759447 8.023470 2.178823 8.439438 9.067259 3.434246 1.097630 9.774865 10.322510 3.917637 2.176616 10.644799 3.441690 5.515042 6.335576 6.426437 3.045648 4.151175 2.494080 3.742793 4.438888 7.870679 9.001994 4.342699 0.000000 1.012048 1.946064 2.275499 1.948949 2.870848 3.569229 3.218473 4.864974 4.453519 3.644324 5.252668 6.023603 5.668424 5.055881 6.619373 7.248029 5.920043 7.507880 3.305694 2.672371 2.513248 3.823531 2.814692 4.043825 3.151238 2.601596 4.685903 3.182057 4.716657 6.142764 0.000000 5.877972 6.740325 5.298591 4.721813 7.308027 8.829507 3.449297 9.636357 2.178014 3.923382 9.988008 10.281494 1.096143 3.440064 10.913238 11.183410 2.180606 11.481766 4.937227 5.338460 4.810622 7.245579 6.950666 9.293864 9.058757 7.372149 2.502997 5.016944 9.715093 10.246380 6.611768 0.000000 4.842972 6.668482 5.518319 4.728358 7.830796 9.009257 3.444304 10.249219 3.916913 2.176781 10.619086 11.220050 3.439109 1.096281 11.861000 12.403414 2.179049 12.702077 5.995868 5.020676 5.498656 8.284635 7.644447 9.328167 8.791879 7.075269 5.014737 2.529700 10.061298 11.163029 5.662380 4.346857 0.000000 7.645831 6.760961 7.722285 7.700599 5.418865 4.732474 9.085064 3.452510 9.510047 10.141886 2.177247 3.915971 10.881204 11.436153 1.095956 3.438480 11.777478 2.179824 7.783609 8.724399 6.948384 5.651818 4.982085 5.549497 4.815310 7.279695 8.889841 10.025299 2.503088 5.013565 7.140206 11.340440 12.274633 0.000000 8.876719 6.763176 7.755222 8.534375 5.429783 4.733699 9.879823 3.453334 10.123172 11.047104 3.917204 2.178041 11.461435 12.285551 3.438476 1.096012 12.478734 2.179488 7.469189 8.564397 8.036511 4.955385 5.737414 4.794532 5.555791 6.818197 9.384458 11.056623 5.014584 2.503281 8.154023 11.799094 13.193673 4.346378 0.000000 6.153237 7.567791 6.162336 5.457620 8.494134 9.899701 3.937495 10.953463 3.443349 3.446923 11.325251 11.757247 2.181859 2.182990 12.417948 12.814344 1.096053 13.125715 6.195910 5.840063 5.926851 8.668567 8.222183 10.277821 9.914274 8.071839 4.347145 4.363390 10.897474 11.684390 6.991745 2.513853 2.513043 12.832898 13.508090 0.000000 9.165742 7.635629 8.605567 8.966694 6.184916 5.467992 10.337271 3.946678 10.594392 11.513362 3.444117 3.443743 11.956687 12.777541 2.181908 2.182016 12.985362 1.095762 8.426871 9.566340 8.258255 5.998917 6.066920 5.948890 5.963688 7.955396 9.835603 11.497445 4.347873 4.347428 8.559743 12.295876 13.687161 2.513732 2.513785 14.027237 0.000000 C16H19NO 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 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,6,5,3,8,7,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:37ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s5;s4;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s3;s3;s4;s5;s5;s6;s6;s2;s9;s10;s11;s12;s1;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2438484 0.1235337 0.1213021 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= 10731 NPrTT= 54391 LenC2= 8959 LenP2D= 28610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.07D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 206 206 206 206 206 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -749.770235317899 -749.863407956168 -0.093172638270 -750.037150667353 -0.173742711184 -750.048164571054 -0.011013903702 -750.054226026634 -0.006061455579 -750.054625561030 -0.000399534397 -750.054643400943 -0.000017839913 -750.054646866441 -0.000003465497 -750.054553834628 0.000093031812 -750.054554031811 -0.000000197183 -750.054554003168 0.000000028643 -750.054554113230 -0.000000110062 -750.054554118099 -0.000000004869 -750.054554118199 -0.000000000100 -750.054554118190 0.000000000009 -750.054554118175 0.000000000015 -750.054554118 16 7.460814258463e+02 -4.070819379214e+03 1.411324314783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 402653184 MDV= 117564753 LenX= 117564753 LenY= 117516788 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186829. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 3.43D+02 7.51D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 8.54D+01 1.83D+00. 111 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 2.87D-01 7.37D-02. 111 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 4.58D-05 7.02D-04. 65 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 1.59D-08 1.06D-05. 3 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 1.52D-12 7.59D-08. 3 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 5.35D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 515 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.329 17.675 150.777 -0.198 -6.149 139.367 368.395 50.090 294.117 -3.404 -21.451 268.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2201.200S 2017-04-27T02:32:36.000+02:00 -18.73295 -14.00738 -9.94532 -9.93400 -9.93142 -9.92023 -9.91018 -9.91012 -9.90972 -9.90882 -9.90876 -9.90788 -9.90517 -9.89989 -9.89893 -9.89792 -9.89736 -9.89104 -0.91268 -0.83635 -0.78135 -0.76792 -0.71820 -0.69260 -0.67704 -0.66471 -0.66097 -0.62628 -0.58025 -0.55439 -0.54930 -0.53743 -0.52686 -0.50784 -0.46664 -0.46186 -0.44525 -0.43042 -0.42576 -0.41870 -0.41319 -0.40267 -0.39377 -0.38354 -0.37577 -0.37436 -0.36508 -0.36279 -0.35569 -0.34592 -0.33137 -0.31849 -0.31517 -0.30918 -0.30175 -0.29859 -0.29525 -0.29010 -0.26198 -0.22946 -0.22294 -0.21851 -0.21673 -0.20649 -0.19185 -0.04147 -0.04076 -0.03043 -0.02823 0.04495 0.07868 0.08143 0.08892 0.09322 0.09687 0.10480 0.11057 0.12072 0.12309 0.13090 0.13362 0.13554 0.13834 0.14166 0.14777 0.15122 0.15364 0.15905 0.16130 0.17423 0.18011 0.18649 0.18845 0.19763 0.20538 0.21341 0.22107 0.22417 0.23764 0.24301 0.25269 0.26114 0.27524 0.27786 0.28090 0.28224 0.29284 0.29333 0.29735 0.30812 0.31553 0.32037 0.32948 0.34334 0.34649 0.34927 0.35467 0.35739 0.36105 0.36701 0.36792 0.37661 0.38307 0.38925 0.39234 0.40072 0.40384 0.40707 0.41181 0.41494 0.42321 0.43058 0.43602 0.43955 0.45194 0.45753 0.46919 0.48258 0.49426 0.49946 0.50477 0.50698 0.53141 0.55186 0.58010 0.59627 0.60474 0.60767 0.62521 0.62891 0.63672 0.64337 0.65194 0.65831 0.66769 0.67402 0.72186 0.74055 0.74713 0.76221 0.78468 0.80063 0.82123 0.83616 0.86676 0.90954 0.91014 0.91792 0.92033 0.92866 0.94152 0.96048 0.97217 0.98902 1.00145 1.01639 1.03154 1.04193 1.04835 1.07159 1.07642 1.09848 1.11611 1.12207 1.14590 1.16574 1.16927 1.17872 1.19334 1.21791 1.22153 1.25839 1.31449 1.32284 1.33338 1.42017 1.46493 1.50151 1.50893 1.76390 22.31179 22.33073 22.50555 22.52689 22.54991 22.56152 22.56658 22.59736 22.63684 22.64532 22.66459 22.67130 22.67626 22.69163 22.77299 22.78645 31.48389 41.56230 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 30 31 32 33 34 35 36 37 O N C C C C C C 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 H H H -0.480523 -0.390088 -0.461186 -0.180335 -0.336514 -0.578585 0.454685 0.496189 -0.422330 -0.403834 -0.408159 -0.411265 -0.229031 -0.219933 -0.226466 -0.226490 -0.243281 -0.241520 0.209450 0.252266 0.206812 0.214502 0.236576 0.196593 0.228187 0.279464 0.227348 0.280085 0.236903 0.229398 0.361352 0.221929 0.222347 0.226358 0.225065 0.224896 0.229136 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C C C C C C C C -0.119171 -0.110624 0.000530 0.026477 0.114564 -0.153805 0.454685 0.496189 -0.194983 -0.123750 -0.171256 -0.181867 -0.007102 0.002414 -0.000108 -0.001426 -0.018385 -0.012384 0.00000 8.99596191e-01 2.44110311e-01 -1.14913019e+00 2.42329372e+02 1.76751255e+01 1.50777353e+02 -1.98147266e-01 -6.14933093e+00 1.39367282e+02 -12.3682 -4.8208 0.0006 0.0007 0.0009 4.6743 13.5255 21.0965 23.8578 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1133 20.6849 23.8397 40.5218 42.9236 82.0172 91.4066 119.3310 200.5405 229.6646 230.8187 279.2631 315.5198 337.8783 371.4081 403.6193 403.6504 409.1842 503.2035 518.9552 550.0028 578.7975 615.7962 618.0774 623.3982 678.7414 705.1668 705.9775 742.6268 758.3358 762.7093 792.9204 808.9705 821.2903 853.8544 857.7417 886.0946 910.0187 920.8740 950.7844 976.5677 980.2564 988.8883 990.2870 995.3640 999.9972 1009.0313 1023.2191 1025.9182 1033.2350 1037.1253 1071.0363 1088.9995 1098.2206 1126.6578 1168.3764 1172.3276 1174.5164 1178.4629 1187.5183 1202.1526 1212.1409 1217.0251 1264.1911 1271.0908 1287.0903 1294.0566 1326.5212 1327.6540 1332.8258 1356.7737 1382.8311 1386.8329 1398.8609 1437.3160 1439.3983 1442.5637 1451.3539 1474.2761 1482.4038 1485.1093 1493.6604 1593.7050 1594.0367 1614.3392 1615.3110 2908.6796 2914.9659 2941.6838 2976.9339 3024.1767 3050.8810 3054.4454 3108.0926 3113.7448 3116.6725 3123.1903 3132.2067 3137.2027 3144.3765 3155.2597 3162.9300 3169.4833 3204.2612 3461.3978 3.8603 4.1081 5.1554 3.6678 3.7337 3.5806 3.6279 3.0831 4.4570 3.5153 4.5175 3.4854 3.8118 2.3994 4.3181 2.8347 2.8414 3.1373 3.4004 3.0565 2.6669 4.8143 6.3764 6.2966 3.9767 1.5231 1.7674 1.7802 1.1952 1.7632 1.7984 1.2522 3.1562 3.2497 1.2473 1.2507 2.9059 1.5429 1.4419 2.3210 1.3878 1.3690 5.7336 6.2888 1.3164 1.3577 2.0087 2.2770 2.3320 2.8921 2.4732 2.0126 1.7695 1.5720 3.6427 1.0855 1.0786 1.1451 1.1404 1.1154 1.6974 1.7157 2.2149 1.2368 1.1947 1.3611 1.2526 1.2394 1.2531 1.2551 1.3659 7.9072 6.5535 1.5224 1.9254 1.7928 1.5354 1.0975 1.1175 2.3901 2.2309 1.0911 6.2213 6.0527 6.1730 6.1795 1.0699 1.0823 1.0666 1.0628 1.0889 1.1010 1.0965 1.0873 1.0875 1.0871 1.0866 1.0906 1.0928 1.0957 1.0977 1.1015 1.0969 1.0635 1.0753 0.0004 0.0010 0.0017 0.0035 0.0041 0.0142 0.0179 0.0259 0.1056 0.1092 0.1418 0.1602 0.2236 0.1614 0.3509 0.2721 0.2728 0.3095 0.5073 0.4850 0.4753 0.9502 1.4246 1.4172 0.9106 0.4134 0.5178 0.5228 0.3884 0.5974 0.6164 0.4638 1.2170 1.2915 0.5358 0.5421 1.3443 0.7528 0.7204 1.2362 0.7798 0.7750 3.3035 3.6336 0.7685 0.7999 1.2050 1.4046 1.4461 1.8191 1.5674 1.3602 1.2364 1.1170 2.7243 0.8730 0.8734 0.9307 0.9331 0.9268 1.4453 1.4852 1.9328 1.1646 1.1372 1.3285 1.2359 1.2849 1.3014 1.3136 1.4814 8.9086 7.4262 1.7552 2.3436 2.1885 1.8826 1.3621 1.4311 3.0945 2.8990 1.4342 9.3100 9.0614 9.4784 9.4998 5.3334 5.4182 5.4380 5.5492 5.8673 6.0377 6.0275 6.1883 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