Gaussian 09 GINC-KIMIK2028 CBGUSER 000276315 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,5,6,9,10,11,8,7,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:32OO1NN2CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s4s5s7;s7;s9;s4s10;s1s2s3;s10;s11;s13;s14s15;s1;s17;s5;s5;s6;s6;s9;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28322.inp" -scrdir="/scratch/" chk=000276315.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000276315 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 16 16 14 14 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 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 9 9 10 10 11 13 13 14 14 15 15 16 17 17 17 18 18 18 12 17 12 6 7 12 8 11 6 8 19 20 21 22 8 9 10 23 11 13 14 15 24 16 25 16 26 27 18 28 29 30 31 32 1.3815 1.4766 1.214 1.5045 1.4208 1.3934 1.3138 1.4056 1.5481 1.5056 1.1077 1.1076 1.11 1.11 1.4656 1.3654 1.4373 1.0925 1.4258 1.425 1.4279 1.3761 1.0898 1.3752 1.0912 1.4223 1.0895 1.0893 1.5121 1.1038 1.1038 1.0973 1.0989 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 7 8 6 6 6 8 8 19 3 3 3 5 5 21 3 3 8 4 4 5 7 7 10 9 9 11 4 4 10 1 1 2 10 10 15 11 11 16 13 13 16 14 14 15 1 1 1 18 18 28 17 17 17 30 30 31 1 3 3 3 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 17 17 17 18 18 18 18 18 18 17 7 12 12 11 8 19 20 19 20 20 5 21 22 21 22 22 8 9 9 5 7 7 10 23 23 11 13 13 10 14 14 2 3 3 15 24 24 16 25 25 16 26 26 15 27 27 18 28 29 28 29 29 30 31 32 31 32 32 114.8473 110.8434 124.0387 125.1178 116.9678 105.1362 111.9184 111.9222 110.9466 110.9593 106.0674 105.5638 109.4212 109.4161 112.3057 112.298 107.7886 108.6588 130.773 120.5682 126.713 123.4892 109.7977 117.1434 122.183 120.6736 119.388 121.865 118.7469 122.4433 117.627 119.9297 123.9308 109.0108 127.0584 120.3465 118.7133 120.9401 119.7349 118.4282 121.8369 120.6728 120.5801 118.747 120.5691 120.5893 118.8416 103.2966 107.597 107.597 113.8202 113.8203 110.1183 111.0956 111.5286 111.5283 107.8741 107.874 106.7298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 12 7 7 7 12 12 12 6 6 12 12 6 6 7 7 11 11 8 8 8 8 8 19 19 19 20 20 20 6 6 19 19 20 20 3 3 9 9 3 3 8 8 7 7 23 23 9 9 13 13 9 9 11 11 4 4 10 10 10 10 24 24 11 11 25 25 13 13 26 26 1 1 1 28 28 28 29 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 12 12 17 17 17 6 6 6 6 6 6 7 7 7 7 12 12 12 12 8 8 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 2 3 18 28 29 5 21 22 5 21 22 8 9 8 9 1 2 1 2 5 7 10 14 3 21 22 3 21 22 3 21 22 4 7 4 7 4 7 4 5 4 5 10 23 10 23 11 13 11 13 4 14 4 14 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 30 31 32 30 31 32 30 31 32 0.0062 -179.9967 -179.9997 -59.3147 59.3151 -0.0488 -121.1108 121.0013 179.9493 58.8873 -59.0006 0.0248 -179.9724 -179.9732 0.0295 -0.0011 179.9959 179.9967 -0.0063 179.9939 -0.0034 -0.0011 179.9997 0.0521 119.2185 -119.1038 -120.4814 -1.315 120.3627 120.6032 -120.2304 1.4473 179.9627 -0.0397 -58.8652 121.1324 58.779 -121.2234 -179.9917 0.0106 0.0059 -179.9918 179.9937 -0.0069 -0.0033 179.9961 -0.0009 -179.9998 179.9996 0.0007 0.0034 -179.9975 -179.9977 0.0014 179.9979 -0.0021 -0.001 179.999 179.9982 -0.0016 -0.0009 179.9993 0.0 -180.0 -179.9999 0.0001 0.0 180.0 179.9998 -0.0002 0.0005 -179.9995 -179.9995 0.0005 179.997 -59.6164 59.6108 63.6437 -175.9697 -56.7425 -63.6496 56.737 175.9641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8151 LenP2D= 26729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.61D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00377 0.00606 0.00678 0.00960 0.01245 0.01285 0.01682 0.01698 0.01729 0.01779 0.01790 0.01830 0.01936 0.01955 0.01962 0.02085 0.02099 0.02102 0.02160 0.02230 0.02276 0.03925 0.03939 0.05425 0.05428 0.05583 0.05725 0.05832 0.05850 0.08238 0.08343 0.08420 0.10671 0.11121 0.13473 0.14423 0.15994 0.16000 0.16000 0.16000 0.16000 0.16012 0.16223 0.21519 0.22011 0.22315 0.22716 0.23616 0.24031 0.24660 0.24787 0.24980 0.25000 0.25000 0.26236 0.27089 0.27853 0.29158 0.30861 0.31411 0.32497 0.32598 0.32638 0.32849 0.32901 0.33267 0.33277 0.33799 0.33876 0.34017 0.34532 0.34679 0.34849 0.34881 0.34930 0.37289 0.37490 0.38350 0.39401 0.40619 0.41189 0.42196 0.43038 0.45456 0.48043 0.49680 0.50146 0.50630 0.59979 0.88689 RFO step: Lambda=-2.56131458D-06. 1 2 3 0.00169297 0.00000151 0.00000000 0.00000067 0.00000005 0.00000005 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 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 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 2.65530 2.82247 2.38129 2.83738 2.67294 2.61637 2.51677 2.64433 2.94379 2.87377 2.08582 2.08580 2.08352 2.08355 2.72441 2.63334 2.71696 2.06395 2.74400 2.70661 2.69743 2.64256 2.07246 2.64453 2.06832 2.70281 2.07057 2.07021 2.88244 2.08803 2.08803 2.08866 2.08529 2.08529 2.00215 1.94592 2.15936 2.17791 2.03601 1.82396 1.95552 1.95559 1.92992 1.93008 1.86990 1.83121 1.90840 1.90835 1.96804 1.96794 1.87881 1.90253 2.28447 2.09619 2.18499 2.17704 1.92115 2.04265 2.12211 2.11842 2.08212 2.12976 2.07130 2.13236 2.06442 2.08640 2.16956 1.91860 2.19502 2.10587 2.07476 2.10256 2.10239 2.05238 2.12841 2.10207 2.09468 2.08644 2.09833 2.09681 2.08805 1.86215 1.89233 1.89233 1.96357 1.96357 1.88754 1.91302 1.93714 1.93713 1.89077 1.89077 1.89378 -0.00009 -3.14147 3.14159 -1.02271 1.02269 -0.00079 -2.11595 2.11423 3.14106 1.02589 -1.02711 0.00039 -3.14118 -3.14146 0.00015 -0.00027 3.14155 -3.14157 0.00024 3.14143 -0.00002 -0.00003 3.14158 0.00084 2.07633 -2.07452 -2.08941 -0.01393 2.11841 2.09133 -2.11638 0.01596 3.14105 -0.00066 -1.03475 2.10672 1.03352 -2.10820 -3.14152 0.00019 0.00006 -3.14141 3.14153 -0.00007 -0.00005 3.14154 0.00001 -3.14157 -3.14158 0.00002 0.00003 -3.14158 -3.14157 0.00000 3.14158 -0.00001 0.00000 -3.14159 3.14157 -0.00001 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14156 -1.05378 1.05372 1.06856 -3.12678 -1.01928 -1.06861 1.01923 3.12673 -0.00040 -0.00023 -0.00018 0.00025 0.00028 -0.00061 0.00022 -0.00009 0.00000 -0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00010 -0.00005 -0.00011 0.00004 0.00016 0.00007 0.00014 -0.00016 -0.00003 -0.00018 0.00000 0.00006 -0.00002 -0.00002 -0.00013 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00014 -0.00013 -0.00007 0.00020 0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00016 0.00016 0.00009 -0.00020 0.00010 0.00004 -0.00017 0.00014 -0.00011 0.00013 -0.00001 0.00006 0.00006 -0.00012 0.00011 -0.00025 0.00014 0.00006 -0.00002 -0.00004 0.00005 0.00003 -0.00008 -0.00003 -0.00002 0.00005 0.00006 -0.00008 0.00002 -0.00014 0.00003 0.00003 0.00004 0.00004 0.00000 0.00006 0.00003 0.00003 -0.00004 -0.00004 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00004 0.00003 -0.00003 -0.00003 -0.00004 0.00006 0.00002 0.00024 0.00015 0.00005 -0.00034 0.00020 -0.00015 0.00006 0.00009 -0.00003 -0.00003 0.00005 0.00005 -0.00038 0.00007 -0.00025 0.00000 0.00022 -0.00013 -0.00003 -0.00011 -0.00007 -0.00013 -0.00002 -0.00024 -0.00005 -0.00006 0.00006 -0.00002 -0.00002 0.00002 -0.00012 -0.00012 0.00010 -0.00013 -0.00004 0.00017 -0.00010 -0.00012 -0.00001 -0.00001 -0.00006 -0.00006 0.00025 0.00004 -0.00002 -0.00002 -0.00004 -0.00004 0.00008 0.00011 -0.00013 0.00003 -0.00019 0.00008 0.00011 0.00000 -0.00026 0.00026 -0.00001 0.00005 -0.00005 0.00000 0.00016 -0.00016 -0.00041 0.00046 -0.00005 0.00008 0.00007 -0.00015 0.00012 0.00003 -0.00015 0.00000 -0.00014 0.00013 0.00000 -0.00014 0.00014 0.00017 0.00001 0.00001 -0.00003 -0.00003 -0.00012 -0.00007 0.00002 0.00002 -0.00002 -0.00002 0.00007 -0.00001 0.00001 0.00000 0.00007 -0.00007 0.00000 0.00004 -0.00003 0.00001 0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00015 0.00013 0.00017 -0.00016 -0.00018 -0.00014 0.00000 0.00000 -0.00011 -0.00011 0.00012 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00019 -0.00015 -0.00014 -0.00015 -0.00002 -0.00004 0.00048 0.00012 -0.00040 -0.00038 0.00012 0.00013 0.00035 0.00012 -0.00078 0.00066 0.00023 -0.00070 0.00047 0.00012 -0.00131 0.00119 -0.00054 0.00055 -0.00002 0.00027 0.00035 -0.00062 0.00019 -0.00070 0.00051 0.00032 0.00000 -0.00032 0.00036 0.00026 -0.00062 -0.00023 -0.00027 0.00050 0.00018 -0.00053 0.00035 -0.00065 -0.00011 -0.00012 0.00027 0.00027 0.00031 0.00033 0.00016 0.00016 -0.00022 -0.00021 -0.00025 0.00038 -0.00044 0.00000 -0.00011 0.00012 0.00004 0.00004 0.00006 0.00009 0.00008 0.00011 -0.00001 -0.00003 -0.00006 -0.00008 0.00040 -0.00043 0.00046 -0.00037 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00039 0.00027 0.00015 -0.00019 0.00046 -0.00027 -0.00061 0.00005 0.00005 0.00004 -0.00022 -0.00023 0.00033 0.00033 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00006 -0.00003 0.00041 0.00046 0.00037 -0.00040 -0.00035 -0.00045 2.65455 2.82182 2.38142 2.83837 2.67367 2.61469 2.51734 2.64399 2.94385 2.87370 2.08575 2.08572 2.08361 2.08365 2.72372 2.63337 2.71646 2.06409 2.74469 2.70672 2.69779 2.64218 2.07234 2.64410 2.06832 2.70278 2.07048 2.07012 2.88208 2.08798 2.08798 2.08861 2.08516 2.08516 2.00278 1.94536 2.15899 2.17883 2.03620 1.82381 1.95538 1.95544 1.92989 1.93004 1.87038 1.83134 1.90800 1.90797 1.96817 1.96807 1.87917 1.90264 2.28369 2.09685 2.18522 2.17634 1.92162 2.04278 2.12080 2.11961 2.08158 2.13032 2.07129 2.13263 2.06477 2.08579 2.16975 1.91790 2.19553 2.10619 2.07476 2.10224 2.10275 2.05264 2.12779 2.10184 2.09441 2.08693 2.09851 2.09628 2.08840 1.86149 1.89222 1.89221 1.96384 1.96384 1.88785 1.91335 1.93730 1.93730 1.89056 1.89056 1.89353 0.00028 3.14128 3.14159 -1.02282 1.02281 -0.00075 -2.11592 2.11429 3.14115 1.02598 -1.02700 0.00038 -3.14121 -3.14152 0.00007 0.00013 3.14112 -3.14112 -0.00013 3.14144 -0.00001 -0.00003 3.14158 0.00079 2.07593 -2.07426 -2.08926 -0.01412 2.11888 2.09106 -2.11699 0.01601 3.14110 -0.00062 -1.03498 2.10649 1.03385 -2.10787 -3.14155 0.00017 0.00005 -3.14142 3.14155 -0.00005 -0.00004 3.14155 0.00000 -3.14158 -3.14158 0.00002 0.00003 -3.14158 -3.14157 0.00001 3.14158 -0.00001 0.00000 3.14159 3.14158 -0.00001 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14158 -1.05372 1.05369 1.06898 -3.12632 -1.01891 -1.06901 1.01887 3.12628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000608 0.000091 0.008889 0.001693 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.430326e-06 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 1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 9 9 10 10 11 13 13 14 14 15 15 16 17 17 17 18 18 18 12 17 12 6 7 12 8 11 6 8 19 20 21 22 8 9 10 23 11 13 14 15 24 16 25 16 26 27 18 28 29 30 31 32 1.4051 1.4936 1.2601 1.5015 1.4145 1.3845 1.3318 1.3993 1.5578 1.5207 1.1038 1.1038 1.1025 1.1026 1.4417 1.3935 1.4378 1.0922 1.4521 1.4323 1.4274 1.3984 1.0967 1.3994 1.0945 1.4303 1.0957 1.0955 1.5253 1.1049 1.1049 1.1053 1.1035 1.1035 -DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 6 6 7 8 6 6 6 8 8 19 3 3 3 5 5 21 3 3 8 4 4 5 7 7 10 9 9 11 4 4 10 1 1 2 10 10 15 11 11 16 13 13 16 14 14 15 1 1 1 18 18 28 17 17 17 30 30 31 1 3 3 3 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 17 17 17 18 18 18 18 18 18 17 7 12 12 11 8 19 20 19 20 20 5 21 22 21 22 22 8 9 9 5 7 7 10 23 23 11 13 13 10 14 14 2 3 3 15 24 24 16 25 25 16 26 26 15 27 27 18 28 29 28 29 29 30 31 32 31 32 32 114.7146 111.4929 123.722 124.7851 116.6551 104.5054 112.0431 112.0469 110.5761 110.5854 107.1375 104.9209 109.3434 109.3405 112.7606 112.7546 107.6481 109.0069 130.8905 120.1026 125.1909 124.7351 110.074 117.0354 121.5881 121.3765 119.2966 122.0264 118.677 122.1752 118.2828 119.542 124.3069 109.9278 125.7653 120.6572 118.8749 120.4679 120.4582 117.5927 121.9491 120.44 120.0161 119.544 120.2256 120.1381 119.6363 106.6931 108.4223 108.4228 112.5042 112.5043 108.148 109.6082 110.9897 110.9895 108.3332 108.3333 108.5056 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 17 17 12 12 12 7 7 7 12 12 12 6 6 12 12 6 6 7 7 11 11 8 8 8 8 8 19 19 19 20 20 20 6 6 19 19 20 20 3 3 9 9 3 3 8 8 7 7 23 23 9 9 13 13 9 9 11 11 4 4 10 10 10 10 24 24 11 11 25 25 13 13 26 26 1 1 1 28 28 28 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 12 12 17 17 17 6 6 6 6 6 6 7 7 7 7 12 12 12 12 8 8 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 2 3 18 28 29 5 21 22 5 21 22 8 9 8 9 1 2 1 2 5 7 10 14 3 21 22 3 21 22 3 21 22 4 7 4 7 4 7 4 5 4 5 10 23 10 23 11 13 11 13 4 14 4 14 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 30 31 32 30 31 32 30 31 -0.0054 180.0072 179.9996 -58.5968 58.5957 -0.0452 -121.2352 121.1362 179.9694 58.7794 -58.8492 0.0225 -179.9766 -179.9923 0.0086 -0.0155 179.9973 -179.9989 0.0138 179.9909 -0.0011 -0.0015 179.9995 0.0483 118.9647 -118.8613 -119.7143 -0.7979 121.376 119.8241 -121.2595 0.9145 179.9692 -0.0378 -59.2871 120.706 59.2161 -120.7909 -179.9959 0.0111 0.0034 -179.9897 179.9963 -0.0039 -0.0028 179.9971 0.0003 -179.9989 -179.9995 0.0012 0.0019 -179.9991 -179.9988 0.0001 179.9992 -0.0007 -0.0001 180.0001 179.9989 -0.0008 -0.0001 -179.9998 0.0 180.0 179.9999 -0.0002 0.0 -179.9999 179.9997 -0.0001 0.0 179.9999 -180.0 -0.0001 179.9982 -60.3773 60.3737 61.2241 -179.1514 -58.4004 -61.2271 58.3974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:18,17,15,16,13,14,5,6,9,10,11,8,7,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:32OO1NN2CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s4s5s7;s7;s9;s4s10;s1s2s3;s10;s11;s13;s14s15;s1;s17;s5;s5;s6;s6;s9;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292313 0.000000 2.259294 2.335449 0.000000 5.841723 5.389695 3.599795 0.000000 4.190211 4.759123 2.431072 2.521492 0.000000 2.686273 3.703065 1.504505 3.708730 1.548127 0.000000 3.629357 2.948686 1.420765 2.449239 2.430924 2.408995 0.000000 4.555179 4.353497 2.344941 1.313803 1.505602 2.425032 1.465553 0.000000 4.450001 3.018689 2.533127 2.885991 3.721320 3.750188 1.365415 2.459179 0.000000 5.838507 4.437851 3.773926 2.481769 4.256036 4.736326 2.391852 2.766529 1.437323 0.000000 6.388314 5.415254 4.152097 1.405632 3.765665 4.688911 2.760076 2.318798 2.471895 1.425836 0.000000 1.381510 1.213996 1.393442 4.888517 3.780326 2.559726 2.497599 3.692579 3.115855 4.532751 5.224192 0.000000 6.918354 5.190577 5.020175 3.760613 5.681002 6.106522 3.713851 4.188844 2.501855 1.425045 2.453202 5.554969 0.000000 7.815945 6.780521 5.576276 2.424066 4.943892 6.028271 4.187965 3.609543 3.779581 2.470523 1.427889 6.645565 2.823652 0.000000 8.203227 6.554766 6.199331 4.211547 6.476369 7.136532 4.821595 4.975663 3.753547 2.430242 2.806751 6.858318 1.376137 2.429669 0.000000 8.600071 7.249677 6.434732 3.684880 6.164776 7.103389 5.013994 4.742049 4.258708 2.821663 2.424412 7.331081 2.431763 1.375165 1.422258 0.000000 1.476633 2.700208 3.618444 7.216493 5.666360 4.159878 4.889907 5.957617 5.473688 6.906973 7.631442 2.409029 7.824390 9.054113 9.166445 9.720358 0.000000 2.343896 4.161193 4.587694 8.128582 6.221039 4.674472 5.972491 6.823446 6.749873 8.159163 8.730147 3.634570 9.176672 10.157319 10.491291 10.937313 1.512073 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4.676375 5.089349 6.242741 5.509388 6.931259 7.772561 2.690700 7.749374 9.171177 9.125436 9.767646 1.104936 2.199467 6.847320 6.612314 4.775820 4.430847 5.000048 7.420703 9.860225 9.829467 10.858865 0.000000 2.120087 2.693098 3.961536 7.472184 6.121968 4.676393 5.089284 6.242585 5.509415 6.931270 7.772498 2.690699 7.749449 9.171120 9.125494 9.767644 1.104935 2.199468 6.610709 6.847998 4.430030 4.776996 5.000159 7.420839 9.860127 9.829560 10.858859 1.789499 0.000000 3.393631 4.884219 5.674490 9.266112 7.447055 5.889341 7.004013 7.953365 7.656970 9.088904 9.782097 4.575050 10.012026 11.208049 11.380430 11.929838 2.163276 1.105273 7.931212 7.932200 5.561613 5.563034 7.249413 9.733229 11.793766 12.129571 13.023098 2.545836 2.545857 0.000000 2.678017 4.679777 4.809099 8.255586 6.236263 4.715194 6.192091 6.933697 7.063016 8.441252 8.936527 4.005731 9.516391 10.353042 10.826496 11.207790 2.179475 1.103486 6.544265 6.783755 4.149182 4.518570 6.869375 9.403981 10.830531 11.667966 12.283261 3.114264 2.548191 1.790692 0.000000 2.677985 4.679808 4.809124 8.255676 6.236518 4.715133 6.192114 6.933800 7.062972 8.441218 8.936550 4.005709 9.516310 10.353061 10.826425 11.207765 2.179473 1.103486 6.783372 6.545486 4.516814 4.150517 6.869278 9.403858 10.830586 11.667868 12.283238 2.548205 3.114263 1.790692 1.791185 0.000000 1.1358897 0.2040232 0.1737204 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8133 LenP2D= 26605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.85D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -800.503272450728 -800.435453737114 0.067818713613 -800.726895480322 -0.291441743208 -800.715817110536 0.011078369786 -800.795765117124 -0.079948006588 -800.829206619494 -0.033441502370 -800.830107588140 -0.000900968646 -800.830229394013 -0.000121805873 -800.830259922144 -0.000030528131 -800.830334785839 -0.000074863695 -800.830333122064 0.000001663775 -800.830335331563 -0.000002209499 -800.830335311859 0.000000019704 -800.830335357314 -0.000000045455 -800.830335360513 -0.000000003199 -800.830335360603 -0.000000000090 -800.830335360648 -0.000000000045 -800.830335360638 0.000000000010 -800.830335361 18 7.975269159708e+02 -4.345946969475e+03 1.507945741288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12300459e+00 -2.92784459e-01 -3.29313439e-04 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 8 8 7 7 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 0.004367255 -0.012043568 -0.000001382 -0.018055695 0.063744447 0.000018612 -0.006935872 -0.001950987 0.000016630 -0.014692335 -0.002807713 0.000004391 0.000291165 -0.010669357 0.000022093 0.009515123 0.001430964 -0.000012473 0.016224784 -0.026812997 -0.000000182 0.013800758 0.020586053 -0.000019348 -0.010189274 0.018556853 0.000000774 0.006777868 0.008404636 -0.000001051 -0.004561698 -0.018392391 0.000004272 -0.001290298 -0.059639148 -0.000022692 0.013161906 0.003548415 -0.000002211 0.011785207 -0.012594156 0.000000623 -0.015015948 0.002436112 0.000001451 -0.013923632 0.010379795 -0.000000554 -0.001398410 -0.003688018 -0.000002876 0.009897951 -0.000801683 -0.000002237 -0.000141942 0.001881619 -0.001049212 -0.000144196 0.001882718 0.001039855 -0.001657143 0.001393368 -0.004038117 -0.001643689 0.001389858 0.004040619 0.000383544 -0.000089938 -0.000000658 0.001542733 0.004334992 -0.000001101 0.000798866 -0.002343178 0.000000591 -0.002029248 0.003906621 -0.000000310 -0.004217631 -0.001189151 0.000000773 0.002872759 0.002943217 0.001205609 0.002872590 0.002944507 -0.001203953 0.004103544 0.003566217 0.000000710 -0.001248919 -0.000155605 0.003890793 -0.001250122 -0.000152507 -0.003889439 0.063744447 0.011393515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -800.837917084519 -800.837952439230 -0.000035354711 -800.837932525441 0.000019913788 -800.837959947131 -0.000027421690 -800.838049284688 -0.000089337557 -800.838049113810 0.000000170878 -800.838049576973 -0.000000463163 -800.838049637356 -0.000000060383 -800.838049650847 -0.000000013491 -800.838049651046 -0.000000000199 -800.838049651134 -0.000000000088 -800.838049651141 -0.000000000007 -800.838049651 12 7.969759694266e+02 -4.329296845408e+03 1.499961977157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -18.805701 -18.752158 -14.058463 -13.998525 -10.049340 -9.960116 -9.957694 -9.951504 -9.949778 -9.937816 -9.922292 -9.917625 -9.914551 -9.908141 -9.907016 -9.906955 -9.902547 -9.899932 -1.012845 -0.931198 -0.900180 -0.862555 -0.772328 -0.737205 -0.728005 -0.701171 -0.676583 -0.668749 -0.613268 -0.601432 -0.568933 -0.555886 -0.540151 -0.518472 -0.491418 -0.468415 -0.463118 -0.455326 -0.433274 -0.424328 -0.418467 -0.402436 -0.390237 -0.388950 -0.382130 -0.373608 -0.368984 -0.362279 -0.354282 -0.348689 -0.345949 -0.343029 -0.326300 -0.315859 -0.309466 -0.307334 -0.307207 -0.281486 -0.254784 -0.249843 -0.233418 -0.211512 -0.207123 -0.191124 -0.079675 -0.047674 -0.020077 -0.005952 0.045180 0.051802 0.067478 0.079110 0.086461 0.102643 0.104949 0.111916 0.122310 0.126651 0.135667 0.139000 0.141060 0.147428 0.153613 0.158964 0.161334 0.169137 0.183105 0.185677 0.188894 0.201424 0.205899 0.212962 0.216461 0.223459 0.241858 0.243240 0.245890 0.258078 0.261923 0.264528 0.266684 0.270408 0.277069 0.278581 0.287352 0.296847 0.305581 0.306296 0.326937 0.330411 0.336729 0.337965 0.341072 0.345252 0.354811 0.366672 0.371683 0.373928 0.377558 0.383904 0.388917 0.395967 0.398991 0.416738 0.428380 0.435137 0.440399 0.441998 0.451637 0.471651 0.472812 0.479311 0.493011 0.499751 0.529154 0.531927 0.533164 0.546718 0.573026 0.595284 0.616333 0.626610 0.654707 0.668284 0.674506 0.688855 0.693545 0.727176 0.743901 0.745717 0.758836 0.782058 0.812006 0.820179 0.829211 0.863277 0.866952 0.887221 0.911618 0.925663 0.930561 0.945653 0.952878 0.978166 0.991906 1.005533 1.036030 1.048153 1.060235 1.062472 1.076747 1.084557 1.094344 1.116408 1.128531 1.161378 1.168141 1.177652 1.190314 1.212267 1.260801 1.294045 1.305376 1.381657 1.398100 1.463748 1.500314 1.520206 1.667943 1.747551 22.301403 22.392001 22.474200 22.491633 22.545913 22.554646 22.573681 22.609272 22.613951 22.654948 22.685902 22.692758 22.753227 22.779884 31.513644 31.566258 41.512285 41.551896 29.116035 29.117439 22.044850 22.045581 15.958116 15.959833 15.953817 15.958500 15.953177 15.953948 15.953636 15.955916 15.953218 15.955577 15.954616 15.956003 15.954268 15.956564 2.396341 2.724574 1.948374 1.911338 1.558784 1.719311 1.517761 1.567423 1.667159 1.693202 1.658398 1.599674 1.549449 1.606203 1.453582 1.674739 1.488653 1.600937 1.382232 1.051918 1.036917 1.444355 1.696742 1.815061 1.464998 1.239410 1.523801 1.298287 1.036727 1.624405 1.244227 1.457696 1.454629 1.181038 1.149119 1.522925 1.709086 1.235006 1.754626 1.319973 2.142560 1.400492 2.456402 1.319390 1.917373 1.571594 1.603343 1.664811 1.530623 2.179550 2.208835 1.774381 1.679686 1.223571 1.136056 1.253011 1.307721 1.500683 1.672465 1.246630 1.206850 1.479793 1.833271 1.250036 1.616747 1.106484 1.148558 1.518536 1.503010 1.194084 1.610457 1.685830 1.654847 1.520497 0.982272 1.251250 1.444748 1.360805 1.609542 1.631867 1.611679 1.805852 1.422242 1.328610 1.151718 1.635754 1.632059 1.759012 1.865626 1.330935 1.345089 1.448313 2.067176 1.229866 1.878653 2.133140 2.118254 1.289775 1.812251 1.812886 1.295039 2.379660 1.997008 2.202161 1.436884 2.447092 2.217146 1.901695 1.471949 2.081346 2.503373 2.925064 1.401086 2.448090 1.501329 2.563546 2.346307 1.516756 2.594376 2.299117 2.404560 2.419696 2.174698 2.873924 2.834924 2.258177 2.023815 3.303333 2.132477 2.197418 2.611494 2.509781 2.172932 2.425086 2.291803 2.660502 2.711739 2.842694 2.878701 2.681409 2.944273 2.894990 3.023000 3.028348 2.794735 2.912786 2.921202 2.961506 2.784303 2.510794 2.776806 2.479144 2.644668 2.742746 2.697874 2.883146 2.702076 3.036336 2.702466 2.753246 2.909935 2.677324 2.666461 2.830952 3.133354 3.115021 3.237913 3.109211 3.924813 3.669013 5.090301 5.375151 57.410440 57.394941 57.409928 57.404823 57.405162 57.416393 57.400625 57.401927 57.384888 57.399764 57.396853 57.387022 57.393982 57.379497 80.072646 80.067010 105.848708 105.841350 7.969759694266D+02 PT993.200S 2018-04-25T21:20:44.000+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 30 31 32 O O N N 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 -0.289790 -0.244805 -0.274945 0.019546 -0.491232 -0.353032 0.288742 -0.143025 -0.399883 0.461085 -0.077109 0.235018 -0.412220 -0.335097 -0.253118 -0.229315 -0.216145 -0.683513 0.252533 0.252545 0.244067 0.244044 0.303274 0.240056 0.263938 0.230641 0.233135 0.228823 0.228819 0.214865 0.231045 0.231051 0.00000 -9.96012 -9.95769 -9.95150 -9.94978 -9.93782 -9.92229 -9.91762 -9.91455 -9.90814 -9.90702 -9.90695 -9.90255 -9.89993 -1.01284 -0.93120 -0.90018 -0.86256 -0.77233 -0.73720 -0.72800 -0.70117 -0.67658 -0.66875 -0.61327 -0.60143 -0.56893 -0.55589 -0.54015 -0.51847 -0.49142 -0.46841 -0.46312 -0.45533 -0.43327 -0.42433 -0.41847 -0.40244 -0.39024 -0.38895 -0.38213 -0.37361 -0.36898 -0.36228 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13238 0.85931 0.94735 0.90637 0.97207 1.16368 1.28287 0.17480 0.38207 0.48186 1.13251 0.85919 0.97165 0.86208 1.28006 1.03396 1.06977 0.43380 0.22912 0.40956 1.15914 0.83106 0.81976 0.71543 0.96170 0.95853 1.17893 0.11724 0.08768 0.42568 1.15974 0.83028 0.88438 0.77373 0.97081 1.11439 0.84142 -0.07709 0.21854 0.27216 1.17422 0.81418 0.72323 0.65323 0.83921 0.90776 0.94492 0.04875 0.14663 0.23678 1.17434 0.81420 0.73606 0.62998 0.92238 0.72786 0.97357 0.10127 0.04285 0.24131 1.17434 0.81394 0.76209 0.31464 0.81318 0.96228 0.81854 -0.06506 -0.09778 0.21155 1.17438 0.81390 0.76534 0.39836 0.89669 0.89915 0.77471 0.08966 0.10978 0.22941 1.17432 0.81394 0.74872 0.57006 0.91396 0.94989 0.76513 0.02046 0.20714 0.23048 1.17435 0.81385 0.75591 0.42405 0.92068 0.91619 0.77126 -0.17483 -0.27445 0.21655 1.17436 0.81385 0.76185 0.40550 0.92180 0.86834 0.79225 -0.02457 0.13519 0.22016 1.17446 0.81427 0.79697 0.15095 0.81818 0.86770 0.79796 0.08265 0.08296 0.16275 1.17437 0.81403 0.75158 0.56014 0.92414 0.92817 0.76313 0.08182 0.16125 0.25031 1.17440 0.81402 0.75548 0.54276 0.91253 0.94902 0.74886 0.07822 0.11730 0.23461 1.17441 0.81413 0.75434 0.53979 0.92756 0.92528 0.75082 0.04633 0.07170 0.24656 1.17441 0.81415 0.75472 0.54116 0.94128 0.90868 0.75430 0.14076 -0.04876 0.25159 1.17445 0.81421 0.75074 0.59650 0.76704 0.82423 0.98075 0.01700 0.08539 0.19959 1.17422 0.81436 0.72605 0.68274 0.87432 0.91086 0.93510 0.13809 0.18866 0.22978 0.50925 0.23748 0.50925 0.23748 0.51405 0.23646 0.51406 0.23648 0.50624 0.18559 0.51516 0.24789 0.51285 0.22654 0.51593 0.25636 0.51564 0.25440 0.51322 0.25786 0.51322 0.25786 0.50714 0.27874 0.50881 0.26236 0.50881 0.26236 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 O O N N 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 -0.302772 -0.281703 -0.255147 0.011644 -0.488912 -0.363820 0.292281 -0.151387 -0.394115 0.456435 -0.068743 0.251151 -0.408942 -0.327185 -0.250925 -0.232276 -0.209888 -0.674169 0.253272 0.253270 0.249484 0.249465 0.308166 0.236951 0.260609 0.227701 0.229952 0.228917 0.228919 0.214113 0.228827 0.228829 0.00000 1.10787390e+00 -3.17016855e-01 -3.66560233e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8159 -0.8058 -0.0009 2.9290 -82.7130 -102.1136 -106.7868 -7.3461 -0.0027 -0.0007 14.4915 -4.9091 -9.5823 -7.3461 -0.0027 -0.0007 17.8564 -4.0437 0.0560 -10.9117 33.8284 0.0150 9.8566 -5.8533 0.0135 -0.0039 -5642.0866 -1242.0888 -135.5463 126.4493 0.2403 -81.5944 0.0415 0.3306 0.0320 -1261.1621 -1181.8490 -233.1242 -0.0225 0.1129 13.2152 0 -800.8380497 6.705E-9 1.718E-4 10.7740528,-3.6498205,-7.1242323,-5.4616512,-0.0020364,-0.0005572 C01 [X(C14H14N2O2)] 1.1078739 -0.3170169 -0.0003666 @ -0.000220854 0.000214169 -0.000007201 0.000047907 -0.000174381 -0.000010672 0.000719377 0.000824769 -0.000004943 -0.000272842 0.000188097 0.000000910 -0.000068605 -0.000004977 0.000001708 0.000017359 -0.000338686 -0.000002272 -0.000559355 -0.000151675 -0.000002139 0.000465876 -0.000110316 -0.000001754 -0.000197136 -0.000053642 0.000000635 0.000173323 0.000251300 0.000000136 0.000225793 -0.000335679 0.000000160 -0.000089608 -0.000318623 0.000026745 -0.000238333 -0.000028549 0.000000039 -0.000208393 0.000188462 -0.000000110 0.000095858 0.000126993 -0.000000046 0.000099154 -0.000173349 -0.000000004 0.000025158 -0.000068775 -0.000001421 -0.000206867 0.000067256 -0.000000200 0.000014061 0.000023562 0.000003912 0.000013574 0.000024721 -0.000005090 0.000001187 0.000032886 0.000037441 0.000001751 0.000031723 -0.000036116 0.000154803 -0.000024493 -0.000000226 -0.000018801 -0.000021092 0.000000059 -0.000053200 0.000022868 -0.000000009 0.000044668 0.000007646 0.000000010 0.000027169 -0.000039924 0.000000013 -0.000024548 -0.000041182 -0.000011388 -0.000025444 -0.000041646 0.000011672 0.000009313 -0.000057921 0.000000116 0.000023782 -0.000009839 -0.000029440 0.000023872 -0.000009702 0.000029476 228.16199999999986 AuxInfo=1/0/N:18,17,15,16,13,14,5,6,9,10,11,8,7,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:32OO1NN2CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s4s5s7;s7;s9;s4s10;s1s2s3;s10;s11;s13;s14s15;s1;s17;s5;s5;s6;s6;s9;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000276315 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,5,6,9,10,11,8,7,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:32OO1NN2CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s4s5s7;s7;s9;s4s10;s1s2s3;s10;s11;s13;s14s15;s1;s17;s5;s5;s6;s6;s9;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28750.inp" -scrdir="/scratch/" chk=000276315-Freq.chk nprocshared=4 mem=7GB #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 000276315 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 16 16 14 14 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 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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| 0.000825 0.000172 0.010064 0.002459 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.961099e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1231.5208427795 208 488 208 64 64 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 32 32 32 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 0 228.16199999999986 AuxInfo=1/0/N:18,17,15,16,13,14,5,6,9,10,11,8,7,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:32OO1NN2CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s4s5s7;s7;s9;s4s10;s1s2s3;s10;s11;s13;s14s15;s1;s17;s5;s5;s6;s6;s9;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357595 0.000000 2.284168 2.354619 0.000000 5.873063 5.376134 3.604967 0.000000 4.211005 4.769557 2.426033 2.533929 0.000000 2.697971 3.726733 1.501476 3.730428 1.557787 0.000000 3.646189 2.931281 1.414460 2.457697 2.428199 2.410678 0.000000 4.564682 4.322747 2.325393 1.331818 1.520735 2.434349 1.441694 0.000000 4.483230 2.981813 2.554040 2.901582 3.745236 3.779006 1.393505 2.456741 0.000000 5.871000 4.400409 3.789533 2.496115 4.278011 4.763629 2.414611 2.770305 1.437754 0.000000 6.426968 5.400092 4.166820 1.399318 3.776222 4.712595 2.781810 2.324640 2.493748 1.452062 0.000000 1.405126 1.260127 1.384523 4.882116 3.767511 2.545490 2.480338 3.660674 3.117662 4.532709 5.228874 0.000000 6.961168 5.158390 5.047922 3.778757 5.710129 6.142506 3.747334 4.199926 2.510509 1.432279 2.481117 5.569847 0.000000 7.854242 6.760100 5.590871 2.426615 4.959090 6.054379 4.209219 3.624212 3.795361 2.487961 1.427420 6.649394 2.843217 0.000000 8.267289 6.545153 6.245362 4.241714 6.521112 7.191100 4.873239 5.007708 3.784254 2.459559 2.843005 6.892960 1.398383 2.453412 0.000000 8.662233 7.243264 6.475641 3.712906 6.206238 7.155281 5.061218 4.778036 4.290799 2.853326 2.453789 7.360298 2.455145 1.399423 1.430266 0.000000 1.493586 2.757981 3.650276 7.252211 5.703029 4.190006 4.908508 5.972204 5.496216 6.930139 7.669592 2.441329 7.853464 9.090713 9.218478 9.775416 0.000000 2.422026 4.251479 4.698501 8.258296 6.363923 4.806701 6.067982 6.935213 6.837298 8.251193 8.848989 3.720228 9.263090 10.276268 10.604960 11.066244 1.525322 0.000000 4.815133 5.487610 3.191610 2.874991 1.103769 2.221628 3.179192 2.170437 4.422468 4.826395 4.170987 4.475737 6.231980 5.214151 6.941987 6.508033 6.288348 6.843375 0.000000 4.816043 5.488790 3.192407 2.874713 1.103755 2.221664 3.179834 2.170544 4.423138 4.826792 4.170988 4.476735 6.232409 5.213944 6.942216 6.507987 6.289410 6.844287 1.776109 0.000000 2.661089 4.048674 2.136988 4.445517 2.229637 1.102550 3.149942 3.200834 4.455534 5.471744 5.435911 2.848034 6.824210 6.757027 7.884322 7.857015 4.059094 4.479824 2.398642 2.985515 0.000000 2.662225 4.048932 2.136965 4.444527 2.229577 1.102569 3.149284 3.200056 4.454726 5.470707 5.434798 2.848436 6.823125 6.755822 7.883125 7.855767 4.060263 4.481306 2.986044 2.398617 1.779990 0.000000 4.350372 2.379303 2.894869 3.993719 4.602499 4.322778 2.174674 3.459927 1.092198 2.212517 3.495234 2.947688 2.780289 4.694410 4.171356 4.961081 5.100082 6.546923 5.300727 5.301561 4.912837 4.912178 0.000000 6.902817 4.852653 5.249306 4.671949 6.324429 6.514855 4.114841 4.866639 2.736572 2.184313 3.472847 5.498637 1.096699 3.939914 2.171053 3.452951 7.608075 9.080488 6.901655 6.902251 7.156652 7.155657 2.553908 0.000000 8.405559 7.553243 6.121402 2.610612 5.050230 6.338485 4.817556 3.935092 4.655379 3.465824 2.163969 7.297398 3.937397 1.094509 3.459431 2.185717 9.723269 10.814712 5.166351 5.165865 7.014251 7.013058 5.629405 5.034055 0.000000 9.124173 7.251611 7.194670 5.337125 7.600760 8.214766 5.857152 6.083387 4.672625 3.452743 3.938628 7.729560 2.165405 3.439730 1.095698 2.188995 9.979322 11.409360 8.024829 8.025101 8.896189 8.894981 4.880328 2.502588 4.361775 0.000000 9.745756 8.335643 7.543041 4.592423 7.121882 8.158837 6.130089 5.749050 5.386291 3.948753 3.447920 8.451868 3.441085 2.167488 2.189842 1.095509 10.869750 12.153722 7.357601 7.357447 8.852834 8.851546 6.039831 4.350337 2.528709 2.512266 0.000000 2.120081 2.693172 3.961607 7.472324 6.122273 4.676376 5.089349 6.242741 5.509388 6.931259 7.772561 2.690700 7.749375 9.171177 9.125436 9.767646 1.104936 2.199467 6.847320 6.612314 4.775820 4.430847 5.000048 7.420703 9.860225 9.829467 10.858865 0.000000 2.120087 2.693098 3.961537 7.472185 6.121969 4.676393 5.089285 6.242586 5.509415 6.931270 7.772498 2.690700 7.749450 9.171120 9.125494 9.767644 1.104935 2.199468 6.610709 6.847998 4.430030 4.776996 5.000159 7.420839 9.860127 9.829560 10.858860 1.789499 0.000000 3.393631 4.884220 5.674491 9.266112 7.447056 5.889342 7.004013 7.953366 7.656971 9.088904 9.782097 4.575051 10.012027 11.208050 11.380431 11.929837 2.163276 1.105273 7.931212 7.932201 5.561613 5.563034 7.249413 9.733228 11.793766 12.129570 13.023098 2.545836 2.545856 0.000000 2.678018 4.679777 4.809099 8.255586 6.236263 4.715194 6.192091 6.933697 7.063016 8.441252 8.936526 4.005731 9.516392 10.353042 10.826496 11.207790 2.179475 1.103487 6.544265 6.783755 4.149181 4.518570 6.869375 9.403981 10.830531 11.667965 12.283261 3.114264 2.548191 1.790692 0.000000 2.677984 4.679808 4.809124 8.255676 6.236519 4.715134 6.192114 6.933800 7.062972 8.441217 8.936550 4.005709 9.516310 10.353061 10.826425 11.207765 2.179473 1.103486 6.783371 6.545485 4.516813 4.150517 6.869277 9.403858 10.830586 11.667867 12.283238 2.548205 3.114262 1.790693 1.791185 0.000000 C14H14N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:18,17,15,16,13,14,5,6,9,10,11,8,7,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:32OO1NN2CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s4s5s7;s7;s9;s4s10;s1s2s3;s10;s11;s13;s14s15;s1;s17;s5;s5;s6;s6;s9;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1358896 0.2040232 0.1737204 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= 9316 NPrTT= 48006 LenC2= 8133 LenP2D= 26605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.85D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -800.517331481651 -800.393754713264 0.123576768387 -800.719766085077 -0.326011371813 -800.708994327803 0.010771757274 -800.783202858041 -0.074208530238 -800.837047374704 -0.053844516663 -800.837596429833 -0.000549055129 -800.837899080530 -0.000302650697 -800.837955193930 -0.000056113401 -800.837959939638 -0.000004745708 -800.838049287544 -0.000089347905 -800.838049198839 0.000000088705 -800.838049535106 -0.000000336267 -800.838049614483 -0.000000079377 -800.838049639863 -0.000000025380 -800.838049641289 -0.000000001426 -800.838049641350 -0.000000000061 -800.838049641392 -0.000000000041 -800.838049641 18 7.969759688046e+02 -4.329296813988e+03 1.499961952762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811845. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 7.05D+02 1.44D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 1.64D+02 2.73D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 7.27D-01 9.91D-02. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 4.97D-04 2.26D-03. 75 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 6.92D-08 2.58D-05. 13 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 8.75D-12 3.10D-07. 2 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 2.03D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 474 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.515 18.650 175.417 0.019 -0.004 82.924 519.235 46.479 381.530 0.031 -0.008 131.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1974.700S 2018-04-25T21:29:17.000+02:00 -18.80570 -18.75216 -14.05846 -13.99853 -10.04934 -9.96012 -9.95769 -9.95150 -9.94978 -9.93782 -9.92229 -9.91762 -9.91455 -9.90814 -9.90702 -9.90695 -9.90255 -9.89993 -1.01284 -0.93120 -0.90018 -0.86256 -0.77233 -0.73720 -0.72800 -0.70117 -0.67658 -0.66875 -0.61327 -0.60143 -0.56893 -0.55589 -0.54015 -0.51847 -0.49142 -0.46841 -0.46312 -0.45533 -0.43327 -0.42433 -0.41847 -0.40244 -0.39024 -0.38895 -0.38213 -0.37361 -0.36898 -0.36228 -0.35428 -0.34869 -0.34595 -0.34303 -0.32630 -0.31586 -0.30947 -0.30733 -0.30721 -0.28149 -0.25478 -0.24984 -0.23342 -0.21151 -0.20712 -0.19112 -0.07968 -0.04767 -0.02008 -0.00595 0.04518 0.05180 0.06748 0.07911 0.08646 0.10264 0.10495 0.11192 0.12231 0.12665 0.13567 0.13900 0.14106 0.14743 0.15361 0.15896 0.16133 0.16914 0.18310 0.18568 0.18889 0.20142 0.20590 0.21296 0.21646 0.22346 0.24186 0.24324 0.24589 0.25808 0.26192 0.26453 0.26668 0.27041 0.27707 0.27858 0.28735 0.29685 0.30558 0.30630 0.32694 0.33041 0.33673 0.33796 0.34107 0.34525 0.35481 0.36667 0.37168 0.37393 0.37756 0.38390 0.38892 0.39597 0.39899 0.41674 0.42838 0.43514 0.44040 0.44200 0.45164 0.47165 0.47281 0.47931 0.49301 0.49975 0.52915 0.53193 0.53316 0.54672 0.57303 0.59528 0.61633 0.62661 0.65471 0.66828 0.67451 0.68885 0.69354 0.72718 0.74390 0.74572 0.75884 0.78206 0.81201 0.82018 0.82921 0.86328 0.86695 0.88722 0.91162 0.92566 0.93056 0.94565 0.95288 0.97817 0.99191 1.00553 1.03603 1.04815 1.06024 1.06247 1.07675 1.08456 1.09434 1.11641 1.12853 1.16138 1.16814 1.17765 1.19031 1.21227 1.26080 1.29404 1.30538 1.38166 1.39810 1.46375 1.50031 1.52021 1.66794 1.74755 22.30140 22.39200 22.47420 22.49163 22.54591 22.55465 22.57368 22.60927 22.61395 22.65495 22.68590 22.69276 22.75323 22.77988 31.51364 31.56626 41.51228 41.55190 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 O O N N 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 -0.302772 -0.281702 -0.255148 0.011643 -0.488912 -0.363820 0.292280 -0.151387 -0.394114 0.456435 -0.068744 0.251151 -0.408942 -0.327186 -0.250925 -0.232275 -0.209888 -0.674168 0.253272 0.253270 0.249484 0.249465 0.308166 0.236951 0.260609 0.227701 0.229952 0.228917 0.228920 0.214113 0.228826 0.228829 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 O N N C C C C C C C C C C C C C C -0.302772 -0.281702 -0.255148 0.011643 0.017630 0.135129 0.292280 -0.151387 -0.085949 0.456435 -0.068744 0.251151 -0.171991 -0.066577 -0.023224 -0.002323 0.247948 -0.002400 0.00000 1.10787705e+00 3.16989223e-01 3.65314816e-04 2.98514695e+02 1.86496192e+01 1.75416661e+02 1.91945183e-02 -4.07856830e-03 8.29241650e+01 -4.0432 -0.0007 -0.0004 0.0003 1.8017 2.6274 26.1332 46.5350 52.4062 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 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 26.1001 46.4851 52.3994 79.7527 96.3359 114.1930 132.1459 174.2235 193.6353 251.5602 272.6826 282.5634 295.7357 335.6087 364.9221 408.2229 424.3095 450.5373 482.8341 533.5001 553.6635 578.3239 606.4433 678.3485 695.7137 705.0302 720.0559 745.2460 766.3694 792.0295 796.1397 799.9982 825.5961 827.8843 875.8275 886.6562 926.3551 959.5246 966.8398 992.2830 1003.2450 1019.2616 1033.3656 1043.3432 1089.3149 1109.7297 1117.0242 1138.2334 1138.4615 1166.4833 1174.3386 1201.9371 1218.4783 1226.2363 1249.2085 1259.8559 1262.2014 1295.9416 1312.0171 1354.4983 1371.2151 1392.4492 1400.2441 1411.4352 1442.6354 1459.4259 1463.2764 1467.4427 1475.6602 1489.4859 1491.5965 1512.4236 1566.3284 1609.5154 1620.4538 1631.2794 2995.4026 3010.1027 3016.3428 3031.2564 3065.4924 3068.6495 3090.8320 3092.5237 3106.9262 3122.3499 3136.4414 3153.0994 3168.4164 3181.9812 3.1300 2.2118 2.6734 4.1280 3.5844 3.4978 3.8702 4.9617 4.6034 1.2359 3.6580 5.1919 5.5121 4.8811 3.8371 5.1896 4.6240 6.1706 2.9368 6.5805 3.7621 6.0519 7.3495 3.8880 6.2099 6.9230 6.9716 6.7246 1.3267 2.4611 4.8820 1.0964 3.7202 1.4394 1.5217 5.9078 1.5075 4.0429 1.3905 1.3262 2.6874 2.1569 2.8512 1.7518 3.9963 2.4790 2.4308 2.8571 1.4599 1.1573 1.1943 1.6509 1.0705 2.4092 1.1328 2.9247 1.7533 2.3139 1.8644 1.5996 1.8656 3.9714 1.3069 3.3019 2.9309 1.6011 1.0406 2.1596 1.0579 1.0812 1.1772 3.7436 8.9307 8.2081 6.6522 10.9778 1.0357 1.0581 1.0596 1.0609 1.1048 1.1068 1.1059 1.0985 1.1028 1.0865 1.0893 1.0948 1.0998 1.0936 0.0013 0.0028 0.0043 0.0155 0.0196 0.0269 0.0398 0.0887 0.1017 0.0461 0.1603 0.2442 0.2840 0.3239 0.3011 0.5095 0.4905 0.7380 0.4034 1.1035 0.6795 1.1926 1.5925 1.0541 1.7709 2.0275 2.1297 2.2005 0.4591 0.9096 1.8232 0.4134 1.4940 0.5813 0.6877 2.7365 0.7622 2.1931 0.7658 0.7694 1.5937 1.3203 1.7939 1.1235 2.7940 1.7987 1.7870 2.1809 1.1149 0.9278 0.9704 1.4052 0.9364 2.1344 1.0415 2.7351 1.6458 2.2896 1.8909 1.7291 2.0667 4.5368 1.5097 3.8756 3.5939 2.0092 1.3128 2.7400 1.3572 1.4133 1.5431 5.0453 12.9092 12.5280 10.2917 17.2116 5.4752 5.6484 5.6803 5.7435 6.1170 6.1405 6.2247 6.1901 6.2720 6.2408 6.3134 6.4127 6.5047 6.5241 0.4769 1.2421 0.3701 0.4191 4.6896 0.0223 5.0363 5.2104 1.9060 1.5540 2.3852 1.6667 10.0342 0.0710 11.2235 0.1376 0.1877 4.0810 9.2108 5.7023 0.4729 3.3094 8.6141 0.2730 21.4704 0.2540 3.1871 2.7183 67.6357 6.8978 5.7207 3.5275 0.6341 3.2077 8.0685 2.9436 27.1006 111.2199 10.3349 0.0014 2.0516 10.1152 169.0780 1.7363 260.1304 1.4824 27.4064 15.9771 5.2753 6.9979 0.2236 1.1811 0.2250 35.4547 0.0000 137.9931 19.0807 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