Gaussian 09 GINC-KIMIK2027 CBGUSER 000282186 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 266.18679999999983 0 1 AuxInfo=1/0/N:21,20,17,18,13,14,11,12,15,16,9,10,5,6,7,8,19,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.1/rA:38OOO1NCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s7;s8s9;s5;s6;s9;s10;s4s11;s4s12;s13;s14s17;s2s3s4;s2;s20;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21369.inp" -scrdir="/scratch/" chk=000282186.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 000282186 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 16 16 16 14 12 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 15.9949146 15.9949146 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 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 0 0 0 2 0 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 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 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 R39 R40 R41 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 20 20 20 21 21 21 7 8 19 20 19 15 16 19 6 7 11 22 8 12 23 9 24 10 25 10 13 14 15 26 16 27 17 28 18 29 30 31 18 32 33 21 34 35 36 37 38 1.4708 1.4709 1.3789 1.4693 1.2128 1.4287 1.4314 1.4154 1.5643 1.5798 1.486 1.1188 1.58 1.486 1.1189 1.5232 1.0897 1.5233 1.0899 1.4327 1.3751 1.3751 1.3375 1.0993 1.3371 1.0996 1.4153 1.0863 1.4153 1.0864 1.1061 1.1066 1.3902 1.0891 1.0891 1.5122 1.1058 1.1045 1.0961 1.1019 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 7 19 15 15 16 6 6 6 7 7 11 5 5 5 8 8 12 1 1 1 5 5 9 1 1 1 6 6 10 7 7 10 8 8 9 5 5 15 6 6 16 9 9 17 10 10 18 4 4 11 4 4 12 13 13 18 14 14 17 2 2 3 2 2 2 21 21 34 20 20 20 36 36 37 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 20 16 19 19 7 11 22 11 22 22 8 12 23 12 23 23 5 9 24 9 24 24 6 10 25 10 25 25 10 13 13 9 14 14 15 26 26 16 27 27 17 28 28 18 29 29 11 30 30 12 31 31 18 32 32 17 33 33 3 4 4 21 34 35 34 35 35 36 37 38 37 38 38 97.7482 116.1244 124.0378 119.6865 116.2544 101.9003 121.673 107.0086 108.7408 109.4663 107.6001 101.8999 121.7304 106.9907 108.7411 109.4401 107.5806 101.0951 100.2198 108.0706 107.1505 117.941 119.3067 101.1394 100.2046 108.0538 107.0804 117.9539 119.3515 104.898 133.9305 121.1715 104.8946 133.9327 121.1727 131.6825 111.7073 116.4926 131.7146 111.7321 116.4288 117.6341 122.0181 120.3469 117.6335 122.0119 120.3536 128.4241 111.7251 119.8451 128.2847 111.6327 120.0815 121.1932 118.8649 119.9416 121.1937 118.8619 119.944 124.1427 110.1686 125.6594 109.8855 99.9562 108.5003 113.5347 112.9193 111.1792 111.633 111.215 111.651 107.4327 107.8443 106.8242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 8 8 8 7 7 7 20 20 19 19 19 16 16 19 19 15 15 19 19 15 15 16 16 7 7 7 11 11 11 22 22 22 6 6 6 11 11 11 22 22 22 6 6 7 7 22 22 5 5 5 12 12 12 23 23 23 5 5 8 8 23 23 1 1 5 5 24 24 1 1 6 6 25 25 7 7 13 13 7 7 10 10 8 8 9 9 5 5 26 26 6 6 27 27 9 9 28 28 10 10 29 29 13 13 32 32 2 2 2 34 34 34 35 35 35 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 20 20 20 20 20 20 20 20 20 7 7 7 8 8 8 19 19 20 20 20 15 15 15 15 16 16 16 16 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 5 9 24 6 10 25 3 4 21 34 35 11 30 11 30 12 31 12 31 2 3 2 3 8 12 23 8 12 23 8 12 23 1 9 24 1 9 24 1 9 24 15 26 15 26 15 26 1 10 25 1 10 25 1 10 25 16 27 16 27 16 27 10 13 10 13 10 13 9 14 9 14 9 14 8 14 8 14 17 28 17 28 18 29 18 29 4 30 4 30 4 31 4 31 18 32 18 32 17 33 17 33 14 33 14 33 36 37 38 36 37 38 36 37 38 57.0479 -52.8715 -178.4632 -56.9616 52.8916 178.519 5.0438 -176.8287 75.2131 -165.143 -48.6854 -28.4411 150.683 153.3023 -27.5737 28.4457 -151.1597 -153.2431 27.1516 -1.9256 176.167 179.6852 -2.2222 0.1387 121.2268 -114.6986 -120.9138 0.1742 124.2488 115.012 -123.8999 0.1747 -34.4352 70.0268 -151.9396 95.2183 -160.3197 -22.286 -147.4863 -43.0243 95.0093 25.2278 -158.9416 -92.4942 83.3364 149.0281 -35.1413 34.1962 -70.2458 151.7173 -95.5257 160.0323 21.9954 147.217 42.7749 -95.262 -25.4895 158.8022 92.2729 -83.4354 -149.2913 35.0004 32.8383 -147.1935 -72.2483 107.72 150.3964 -29.6353 -32.8962 147.1693 72.2137 -107.7208 -150.4446 29.6209 0.038 179.9828 -179.9353 0.0095 179.7337 0.096 -0.3022 -179.9399 -179.7827 -0.1484 0.2914 179.9256 -8.6714 172.2668 175.6571 -3.4047 8.7302 -171.6937 -175.722 3.854 0.2945 -179.4951 179.9386 0.149 -0.2992 179.4926 -179.9398 -0.148 0.0064 -179.7832 179.7937 0.0042 170.2132 -69.809 49.409 59.2312 179.209 -61.573 -68.5023 51.4754 170.6935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11179 LenP2D= 36181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.60D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00520 0.00560 0.00768 0.01037 0.01214 0.01333 0.01424 0.01527 0.01553 0.01809 0.01885 0.01970 0.01990 0.02025 0.02063 0.02070 0.02157 0.02215 0.02240 0.02246 0.02284 0.02974 0.03162 0.03818 0.04170 0.04357 0.04922 0.05116 0.05649 0.05702 0.05850 0.05867 0.05878 0.06464 0.06852 0.06952 0.07856 0.09635 0.11597 0.11882 0.11992 0.12283 0.13780 0.15317 0.15982 0.15995 0.15998 0.15999 0.16000 0.16009 0.16032 0.16037 0.16075 0.16223 0.17281 0.17909 0.21825 0.21995 0.22099 0.22191 0.22558 0.22833 0.23705 0.24503 0.24857 0.25065 0.26255 0.27408 0.27787 0.29244 0.29872 0.31068 0.31232 0.31681 0.31789 0.32821 0.32980 0.33000 0.33067 0.33303 0.33495 0.33719 0.33758 0.33787 0.33950 0.34208 0.34836 0.34885 0.34921 0.34987 0.35234 0.35364 0.36747 0.37129 0.37585 0.39153 0.40820 0.41681 0.42944 0.45436 0.48094 0.48277 0.49800 0.52564 0.55115 0.58143 0.91066 RFO step: Lambda=-1.41357743D-07. 1 2 0.00147637 0.00000081 0.00000792 0.00000791 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 R39 R40 R41 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.82989 2.82984 2.63474 2.82626 2.37432 2.68131 2.68364 2.68356 2.97168 3.01587 2.84595 2.09378 3.01556 2.84548 2.09371 2.88339 2.07368 2.88415 2.07375 2.68682 2.64793 2.64782 2.56959 2.07971 2.56755 2.07939 2.68820 2.07057 2.68827 2.07052 2.06071 2.06615 2.67297 2.07086 2.07087 2.89182 2.08201 2.08566 2.09000 2.08372 2.08543 1.65678 2.01313 2.18478 2.09072 2.00709 1.77090 2.11689 1.89459 1.91663 1.88571 1.86835 1.77083 2.11395 1.89456 1.91872 1.88561 1.86954 1.76558 1.77303 1.91777 1.88627 2.01256 2.06920 1.76525 1.77311 1.91776 1.88666 2.01289 2.06871 1.83107 2.33640 2.11521 1.83081 2.33702 2.11483 2.36607 1.95474 1.96168 2.36262 1.95730 1.96260 2.05904 2.12302 2.10106 2.05911 2.12286 2.10114 2.27139 1.95234 2.05938 2.27818 1.93746 2.06751 2.10884 2.08881 2.08552 2.10909 2.08848 2.08559 2.16252 1.95021 2.17042 1.93422 1.80082 1.89278 1.95936 1.94548 1.92513 1.91244 1.93249 1.93658 1.88813 1.88951 1.90353 1.03002 -0.91256 -3.11818 -1.03082 0.91210 3.11718 0.05210 -3.09774 1.46383 -2.71877 -0.67697 -0.09750 3.03002 3.08331 -0.07235 0.09955 -3.03279 -3.07960 0.07125 -0.01731 3.11599 -3.12354 0.00976 -0.00118 2.12676 -1.98491 -2.12824 -0.00029 2.17123 1.98268 -2.17255 -0.00104 -0.63193 1.22239 -2.69965 1.62863 -2.80023 -0.43909 -2.62245 -0.76812 1.59302 0.13251 -3.05348 -1.92329 1.17390 2.31689 -0.86910 0.63398 -1.22042 2.70164 -1.62417 2.80461 0.44348 2.62440 0.76999 -1.59113 -0.12996 3.05489 1.92544 -1.17289 -2.31308 0.87177 0.58693 -2.58979 -1.26221 1.84426 2.68919 -0.48753 -0.58580 2.59156 1.26313 -1.84269 -2.68784 0.48953 -0.00067 3.11080 -3.11266 -0.00119 -3.11808 0.03639 -0.01617 3.13830 3.11872 -0.03584 0.01753 -3.13703 -0.07056 3.08581 3.11555 -0.01126 0.06671 -3.08471 -3.11824 0.01353 0.01708 -3.11735 -3.13722 0.01153 -0.01650 3.11750 3.13790 -0.01130 -0.00079 -3.13480 3.13366 -0.00035 3.05496 -1.14693 0.96941 1.05152 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-0.00068 -0.00057 0.00095 0.00111 0.00010 0.00026 -0.00037 -0.00043 -0.00047 -0.00084 -0.00090 -0.00094 -0.00043 -0.00048 -0.00052 0.00022 0.00021 0.00044 0.00036 0.00035 0.00058 0.00036 0.00035 0.00059 -0.00088 -0.00015 -0.00120 -0.00047 -0.00128 -0.00056 0.00036 0.00039 0.00001 0.00037 0.00040 0.00002 0.00032 0.00035 -0.00003 0.00163 0.00139 0.00161 0.00138 0.00171 0.00148 0.00027 0.00031 0.00015 0.00018 -0.00014 -0.00011 -0.00005 -0.00024 -0.00002 -0.00021 0.00048 0.00029 -0.00010 0.00006 -0.00013 0.00002 0.00001 -0.00001 0.00005 0.00003 0.00014 0.00013 -0.00007 -0.00008 0.00107 0.00085 0.00035 0.00013 -0.00004 -0.00015 0.00020 0.00008 -0.00007 -0.00008 -0.00006 -0.00007 0.00005 0.00005 0.00006 0.00006 0.00002 0.00002 0.00003 0.00003 -0.00047 -0.00041 -0.00052 -0.00030 -0.00024 -0.00035 -0.00059 -0.00053 -0.00064 2.83013 2.83031 2.63487 2.82624 2.37439 2.68155 2.68386 2.68312 2.97169 3.01569 2.84588 2.09385 3.01526 2.84545 2.09379 2.88338 2.07365 2.88403 2.07372 2.68671 2.64797 2.64787 2.56950 2.07973 2.56744 2.07941 2.68812 2.07054 2.68818 2.07049 2.06074 2.06617 2.67301 2.07085 2.07086 2.89179 2.08202 2.08565 2.08998 2.08373 2.08542 1.65656 2.01307 2.18453 2.09083 2.00725 1.77094 2.11682 1.89445 1.91699 1.88569 1.86820 1.77086 2.11396 1.89448 1.91866 1.88571 1.86956 1.76572 1.77297 1.91745 1.88625 2.01272 2.06927 1.76526 1.77304 1.91739 1.88684 2.01310 2.06871 1.83106 2.33642 2.11520 1.83091 2.33688 2.11488 2.36623 1.95466 1.96163 2.36284 1.95713 1.96257 2.05902 2.12289 2.10120 2.05908 2.12273 2.10130 2.27154 1.95215 2.05941 2.27824 1.93728 2.06763 2.10886 2.08895 2.08536 2.10908 2.08865 2.08543 2.16214 1.95037 2.17064 1.93417 1.80066 1.89269 1.95946 1.94552 1.92527 1.91264 1.93245 1.93658 1.88810 1.88944 1.90347 1.02984 -0.91274 -3.11824 -1.03088 0.91221 3.11705 0.05206 -3.09762 1.46428 -2.71832 -0.67648 -0.09674 3.03099 3.08311 -0.07233 0.09796 -3.03427 -3.08027 0.07068 -0.01636 3.11709 -3.12343 0.01002 -0.00156 2.12633 -1.98538 -2.12908 -0.00119 2.17029 1.98226 -2.17304 -0.00156 -0.63171 1.22260 -2.69921 1.62898 -2.79989 -0.43851 -2.62208 -0.76777 1.59360 0.13163 -3.05363 -1.92449 1.17343 2.31561 -0.86966 0.63434 -1.22004 2.70164 -1.62380 2.80501 0.44350 2.62472 0.77034 -1.59116 -0.12833 3.05628 1.92705 -1.17152 -2.31137 0.87325 0.58720 -2.58949 -1.26206 1.84444 2.68905 -0.48763 -0.58585 2.59132 1.26311 -1.84290 -2.68736 0.48982 -0.00077 3.11085 -3.11279 -0.00117 -3.11808 0.03638 -0.01613 3.13833 3.11885 -0.03571 0.01746 -3.13711 -0.06949 3.08667 3.11590 -0.01113 0.06667 -3.08486 -3.11804 0.01361 0.01702 -3.11743 -3.13728 0.01146 -0.01644 3.11754 3.13796 -0.01124 -0.00077 -3.13478 3.13369 -0.00032 3.05449 -1.14734 0.96889 1.05122 3.13258 -1.03438 -1.11892 0.96244 3.07867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000017 0.006105 0.001476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.074242e-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 R39 R40 R41 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 20 20 20 21 21 21 7 8 19 20 19 15 16 19 6 7 11 22 8 12 23 9 24 10 25 10 13 14 15 26 16 27 17 28 18 29 30 31 18 32 33 21 34 35 36 37 38 1.4975 1.4975 1.3942 1.4956 1.2564 1.4189 1.4201 1.4201 1.5725 1.5959 1.506 1.108 1.5958 1.5058 1.1079 1.5258 1.0973 1.5262 1.0974 1.4218 1.4012 1.4012 1.3598 1.1005 1.3587 1.1004 1.4225 1.0957 1.4226 1.0957 1.0905 1.0934 1.4145 1.0959 1.0959 1.5303 1.1018 1.1037 1.106 1.1027 1.1036 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 7 19 15 15 16 6 6 6 7 7 11 5 5 5 8 8 12 1 1 1 5 5 9 1 1 1 6 6 10 7 7 10 8 8 9 5 5 15 6 6 16 9 9 17 10 10 18 4 4 11 4 4 12 13 13 18 14 14 17 2 2 3 2 2 2 21 21 34 20 20 20 36 36 37 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 20 16 19 19 7 11 22 11 22 22 8 12 23 12 23 23 5 9 24 9 24 24 6 10 25 10 25 25 10 13 13 9 14 14 15 26 26 16 27 27 17 28 28 18 29 29 11 30 30 12 31 31 18 32 32 17 33 33 3 4 4 21 34 35 34 35 35 36 37 38 37 38 38 94.9268 115.3438 125.1785 119.7895 114.9975 101.4649 121.2889 108.5522 109.8149 108.043 107.0487 101.4613 121.1204 108.5503 109.9346 108.0375 107.117 101.1603 101.5871 109.8804 108.0753 115.311 118.5567 101.1416 101.592 109.8797 108.0975 115.3303 118.5281 104.9126 133.8657 121.1928 104.8977 133.9015 121.171 135.5657 111.9984 112.3963 135.3682 112.145 112.449 117.9742 121.6401 120.3816 117.9784 121.6308 120.3866 130.1408 111.8607 117.9939 130.5303 111.0082 118.4595 120.8274 119.6798 119.4916 120.8419 119.6613 119.4954 123.9033 111.7387 124.3561 110.8226 103.1794 108.4484 112.263 111.4678 110.302 109.5746 110.7237 110.958 108.1819 108.2607 109.0645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 8 8 8 7 7 7 20 20 19 19 19 16 16 19 19 15 15 19 19 15 15 16 16 7 7 7 11 11 11 22 22 22 6 6 6 11 11 11 22 22 22 6 6 7 7 22 22 5 5 5 12 12 12 23 23 23 5 5 8 8 23 23 1 1 5 5 24 24 1 1 6 6 25 25 7 7 13 13 7 7 10 10 8 8 9 9 5 5 26 26 6 6 27 27 9 9 28 28 10 10 29 29 13 13 32 32 2 2 2 34 34 34 35 35 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 20 20 20 20 20 20 20 20 7 7 7 8 8 8 19 19 20 20 20 15 15 15 15 16 16 16 16 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 5 9 24 6 10 25 3 4 21 34 35 11 30 11 30 12 31 12 31 2 3 2 3 8 12 23 8 12 23 8 12 23 1 9 24 1 9 24 1 9 24 15 26 15 26 15 26 1 10 25 1 10 25 1 10 25 16 27 16 27 16 27 10 13 10 13 10 13 9 14 9 14 9 14 8 14 8 14 17 28 17 28 18 29 18 29 4 30 4 30 4 31 4 31 18 32 18 32 17 33 17 33 14 33 14 33 36 37 38 36 37 38 36 37 59.0158 -52.2858 -178.6587 -59.0616 52.2594 178.6011 2.9851 -177.4874 83.8713 -155.7738 -38.7876 -5.5863 173.6076 176.6607 -4.1453 5.7038 -173.766 -176.4478 4.0824 -0.9919 178.533 -178.9655 0.5594 -0.0679 121.8545 -113.7267 -121.9391 -0.0167 124.4021 113.5995 -124.4781 -0.0593 -36.2072 70.0379 -154.6788 93.3134 -160.4416 -25.1582 -150.2553 -44.0102 91.2731 7.5922 -174.9514 -110.1966 67.2597 132.7481 -49.7956 36.3245 -69.9252 154.7925 -93.0582 160.6921 25.4098 150.3668 44.1172 -91.1651 -7.4463 175.0323 110.3197 -67.2018 -132.5297 49.9488 33.6284 -148.3842 -72.3191 105.6682 154.0793 -27.9334 -33.5639 148.4856 72.3719 -105.5786 -154.0017 28.0478 -0.0386 178.2355 -178.3424 -0.0683 -178.653 2.0849 -0.9267 179.8112 178.6894 -2.0536 1.0044 -179.7387 -4.0431 176.8041 178.5078 -0.645 3.8222 -176.7408 -178.6617 0.7752 0.9788 -178.611 -179.7494 0.6607 -0.9453 178.6194 179.7881 -0.6472 -0.0453 -179.6106 179.5453 -0.02 175.0362 -65.7141 55.5431 60.2475 179.4971 -59.2456 -64.0755 55.1742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.18679999999983 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7.456657 2.183639 3.454216 8.213082 8.586087 1.095854 2.174351 10.337251 12.294844 12.706069 5.182931 5.707514 5.220076 6.132295 6.877921 7.788669 2.519340 4.355922 8.966206 9.536620 0.000000 5.660983 11.097439 10.916606 8.941363 5.974993 5.638746 5.387679 4.850810 3.900530 3.416139 7.453591 6.913183 3.454091 2.183473 8.588826 8.213738 2.174394 1.095857 10.324831 12.546717 12.928351 5.702631 5.184091 6.132174 5.220606 7.779343 6.888276 4.355869 2.519140 9.529680 8.979367 2.493506 0.000000 7.915834 2.049890 3.748700 4.359380 7.155871 7.629440 7.964955 8.560823 9.431285 9.761952 5.762284 6.864197 10.497413 11.091213 4.503208 5.610469 11.760403 12.025587 3.270520 1.101754 2.198442 7.769632 8.396167 7.748824 8.864826 5.921331 7.651488 10.479127 11.506973 3.687948 5.651344 12.637028 13.069498 0.000000 7.808461 2.121230 2.433825 3.939292 7.178295 7.272059 8.098796 8.216636 9.492248 9.557387 5.992138 6.210329 10.690126 10.806554 4.636361 4.862509 11.836788 11.888542 2.566897 1.103683 2.190008 7.866512 7.989453 8.109191 8.330181 6.456190 6.792198 10.854994 11.056375 4.188063 4.575895 12.794539 12.878762 1.809915 0.000000 8.523520 3.443758 4.114227 5.443294 8.441696 8.671641 8.962484 9.267002 10.449000 10.619026 7.214175 7.735749 11.632416 11.939546 5.932473 6.440884 12.863594 13.001307 4.171390 2.167727 1.105982 9.273253 9.574996 8.743033 9.321992 7.534127 8.359829 11.708799 12.241696 5.344018 6.224825 13.805251 14.030792 2.538738 2.552818 0.000000 7.048441 2.800850 2.831605 4.190095 7.207104 7.239463 7.672380 7.716640 9.104947 9.129306 6.167456 6.239566 10.365833 10.409161 4.914285 4.988153 11.521216 11.540345 3.006071 2.179869 1.102657 8.132898 8.173854 7.584594 7.669430 6.685095 6.793403 10.565589 10.640469 4.617300 4.730067 12.509511 12.540532 3.109977 2.512276 1.788886 0.000000 7.105892 2.724188 3.991238 4.546037 7.137207 7.548913 7.475748 8.024765 8.986480 9.286823 5.901476 6.843792 10.114086 10.648335 4.748436 5.676295 11.389188 11.626407 3.592480 2.183509 1.103561 7.996623 8.526104 7.143010 8.188076 6.131455 7.606411 10.128530 11.051769 4.136096 5.737631 12.295948 12.681269 2.552246 3.107061 1.790508 1.796837 0.000000 1.0656281 0.1323928 0.1256281 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10910 LenP2D= 35118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.14D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -936.797553567760 -936.765038369930 0.032515197831 -937.036894719572 -0.271856349642 -937.054730538831 -0.017835819259 -937.154539986915 -0.099809448084 -937.158382958030 -0.003842971115 -937.159008701717 -0.000625743688 -937.159086166774 -0.000077465057 -937.159096633059 -0.000010466285 -937.159263016035 -0.000166382975 -937.159263558858 -0.000000542824 -937.159263535883 0.000000022976 -937.159263785511 -0.000000249628 -937.159263813784 -0.000000028273 -937.159263814639 -0.000000000854 -937.159263814742 -0.000000000103 -937.159263814709 0.000000000033 -937.159263815 17 9.334162911351e+02 -5.470182340972e+03 1.957388156417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.45536083e-01 5.02327505e-01 -6.55532693e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 7 6 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 -0.021869486 0.003948057 0.015083130 0.007485477 0.008377182 -0.008438542 -0.024292580 -0.048383955 0.033446413 0.004566200 -0.000591784 0.001634725 0.012409075 0.001276784 -0.008842249 0.012828202 -0.004868703 -0.006297209 0.012364191 -0.003619137 0.002568596 0.011227102 0.006419440 -0.001403925 -0.012403393 -0.011268648 0.005405916 -0.014465357 0.009592537 -0.003255470 0.011662424 0.003950063 -0.011906758 0.012900076 -0.010049434 -0.006409162 0.008441620 0.007019489 -0.003705975 0.009739113 -0.006058886 0.001805333 -0.028438854 -0.000880336 0.001660864 -0.029965792 -0.000523925 0.002444696 0.005184025 0.012428894 -0.005020387 0.007640618 -0.011269866 0.004878137 0.028522160 0.031358769 -0.034971853 -0.003982661 0.005357418 -0.008780870 0.001965237 -0.002006157 0.012036370 -0.004919896 0.001381399 0.005934699 -0.005109521 0.002410885 0.005572877 -0.000618146 0.004924940 -0.004612408 0.000615787 -0.006680268 0.000155130 -0.004961905 0.000718469 0.000647050 -0.004754866 -0.000688495 0.001604446 -0.000521743 0.005793555 -0.002257307 0.000636838 -0.005599767 0.002475805 0.007569527 -0.003955811 0.003175287 0.004783206 0.005847050 -0.000368775 0.004504982 0.002012713 -0.000031016 0.004747871 -0.000613064 0.001064484 -0.006137710 -0.001663996 0.005156869 -0.002142370 0.001341969 0.001559628 -0.005926194 0.002139737 0.001139801 -0.000909687 -0.001890221 -0.000941896 0.001626431 0.004313105 -0.002206453 0.048383955 0.010839986 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -937.173528886580 -937.173592796468 -0.000063909888 -937.173590149522 0.000002646946 -937.173641019947 -0.000050870425 -937.173641293670 -0.000000273723 -937.173641453294 -0.000000159624 -937.173641566657 -0.000000113363 -937.173641586757 -0.000000020101 -937.173641588888 -0.000000002131 -937.173641589035 -0.000000000146 -937.173641589016 0.000000000019 -937.173641589054 -0.000000000038 -937.173641589 12 9.326134392476e+02 -5.382837027883e+03 1.914097655859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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 V V V V V V V V V V V V V V V V -18.809197 -18.765022 -18.755383 -14.062015 -10.051776 -9.961153 -9.958258 -9.958028 -9.935482 -9.933750 -9.922414 -9.922072 -9.914792 -9.914540 -9.913901 -9.913798 -9.912107 -9.911802 -9.904777 -9.903867 -9.894486 -1.018117 -0.952562 -0.935420 -0.885263 -0.784864 -0.745030 -0.719877 -0.706457 -0.695857 -0.692616 -0.659358 -0.655302 -0.604772 -0.592171 -0.575027 -0.545697 -0.529726 -0.529531 -0.513602 -0.486875 -0.484836 -0.461049 -0.444722 -0.428256 -0.424517 -0.420261 -0.411604 -0.405448 -0.399465 -0.394703 -0.389577 -0.378296 -0.376205 -0.369936 -0.360143 -0.355696 -0.350299 -0.334335 -0.329297 -0.327870 -0.323105 -0.316107 -0.304229 -0.300855 -0.296700 -0.288560 -0.285062 -0.258345 -0.236102 -0.233436 -0.227199 -0.226162 -0.208416 -0.180232 -0.045507 -0.045093 -0.037842 -0.023667 0.037233 0.041130 0.054207 0.071978 0.084222 0.090718 0.093894 0.097250 0.102356 0.105395 0.118857 0.120915 0.121774 0.124931 0.130418 0.139453 0.149640 0.152355 0.154145 0.157513 0.161742 0.163791 0.167819 0.177693 0.188992 0.190003 0.194917 0.204324 0.207838 0.212571 0.220882 0.227897 0.233448 0.238910 0.242058 0.248214 0.262415 0.268711 0.273174 0.275849 0.276236 0.280507 0.283783 0.288294 0.300488 0.303744 0.305910 0.308407 0.320795 0.324518 0.339246 0.344898 0.351043 0.352945 0.363496 0.367975 0.372752 0.376613 0.381965 0.384341 0.397960 0.401497 0.406241 0.407446 0.413015 0.420061 0.429795 0.435363 0.443981 0.451178 0.452970 0.475266 0.479964 0.482337 0.484768 0.500861 0.517407 0.521355 0.530417 0.548282 0.551209 0.564530 0.575073 0.599412 0.606302 0.612943 0.629712 0.634113 0.642167 0.646136 0.658570 0.688443 0.726281 0.736329 0.741529 0.750543 0.752146 0.790677 0.812442 0.818948 0.823317 0.837451 0.845879 0.867584 0.870902 0.891762 0.906584 0.915816 0.920623 0.939258 0.944467 0.984389 0.985988 1.001924 1.012132 1.020733 1.028006 1.033519 1.059071 1.075092 1.081318 1.088876 1.090839 1.099511 1.118125 1.125276 1.135502 1.186006 1.198852 1.205343 1.222239 1.272192 1.275953 1.297949 1.317639 1.338897 1.373822 1.435720 1.473141 1.487344 1.606552 1.691358 1.742917 1.771663 22.298707 22.395130 22.428214 22.489682 22.496008 22.517990 22.579628 22.601901 22.611356 22.623838 22.639200 22.681403 22.687027 22.689309 22.717309 22.763782 22.801487 31.482928 41.515558 41.535370 41.561716 29.115901 29.117652 29.117221 22.045379 15.958028 15.959742 15.957450 15.957487 15.955357 15.955359 15.957554 15.957247 15.952898 15.950859 15.955299 15.955211 15.956362 15.956569 15.955326 15.955306 15.956765 2.408938 2.213997 2.750957 2.083472 1.599028 1.582188 1.569659 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S 1.13254 0.85917 0.95816 0.93729 1.30114 0.95454 1.10832 0.44023 0.19535 0.32577 1.13236 0.85934 0.94485 0.90623 1.02486 1.13807 1.26252 0.24641 0.33538 0.46939 1.13251 0.85918 0.97187 0.86168 1.23123 1.09199 1.06103 0.39197 0.29729 0.38170 1.15915 0.83110 0.82742 0.70566 0.96278 1.00751 1.13237 0.08992 0.13514 0.36896 1.17435 0.81398 0.72606 0.60478 0.88075 0.84152 0.89237 0.07556 0.00240 0.11351 1.17435 0.81398 0.72617 0.60436 0.88261 0.87097 0.86130 0.09805 0.04662 0.04740 1.17449 0.81381 0.73631 0.68730 0.87667 0.91318 0.74158 0.07810 0.26432 0.06255 1.17449 0.81381 0.73634 0.68731 0.85762 0.79605 0.87770 0.07499 0.14606 0.18250 1.17437 0.81381 0.75625 0.39251 0.90121 0.90040 0.79811 -0.10895 -0.12165 0.15941 1.17437 0.81381 0.75623 0.39292 0.90771 0.89621 0.79562 -0.11279 -0.11001 0.15202 1.17435 0.81409 0.74260 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0.50983 0.22988 0.51572 0.25747 0.51571 0.25739 0.51597 0.26331 0.51025 0.25209 0.50687 0.27540 0.50764 0.23804 0.50841 0.26352 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 38 O O O N C 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 -0.212508 -0.319396 -0.280446 -0.220005 -0.125264 -0.125800 -0.348323 -0.346877 0.334539 0.333916 -0.191688 -0.195927 -0.452673 -0.452111 -0.211284 -0.194418 -0.223656 -0.223587 0.331484 -0.244801 -0.665218 0.232445 0.232706 0.274642 0.275735 0.187590 0.189952 0.248775 0.249209 0.270486 0.260282 0.226807 0.226905 0.220722 0.237653 0.217739 0.254321 0.228074 0.00000 2.76886081e-01 5.15104388e-01 -8.01459818e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7038 1.3093 -2.0371 2.5218 -100.6192 -114.7457 -128.1691 -12.6340 -2.5600 -5.6251 13.8921 -0.2343 -13.6578 -12.6340 -2.5600 -5.6251 -25.5552 -20.5227 21.3298 42.8682 48.3663 -10.4020 -1.5457 -12.0861 4.5937 -18.9363 -8218.3025 -967.7901 -539.9624 -416.4835 -21.5535 -68.7299 28.9563 22.8251 48.2965 -1774.1963 -1761.2412 -254.8668 -21.1708 13.2884 -31.9152 0 -937.1736416 3.503E-9 4.446E-5 10.3284595,-0.174229,-10.1542305,-9.3930372,-1.9032856,-4.18215 C01 [X(C17H17N1O3)] 0.2768861 0.5151044 -0.8014598 @ -0.000052224 0.000083419 0.000116896 -0.000045955 0.000012020 0.000013779 -0.000039674 0.000041587 0.000010468 -0.000232649 -0.000022718 0.000006001 -0.000001196 0.000039313 0.000047021 0.000016067 0.000006799 0.000046587 0.000006913 -0.000005638 -0.000098878 0.000038835 -0.000124411 -0.000119194 -0.000003108 -0.000021249 0.000007308 -0.000028441 0.000041704 -0.000003475 -0.000035148 -0.000034502 0.000008984 -0.000053876 0.000035116 -0.000017684 0.000037603 -0.000000705 -0.000007241 0.000035260 -0.000005796 -0.000003922 0.000115311 0.000055437 -0.000025105 0.000130568 -0.000055803 0.000030281 -0.000024287 0.000025756 -0.000004950 -0.000017670 -0.000024518 0.000014219 0.000166691 -0.000042449 -0.000037536 -0.000008722 -0.000009912 0.000020465 -0.000014389 0.000003693 -0.000041851 0.000007211 -0.000010208 -0.000015730 0.000005534 -0.000000529 -0.000025489 -0.000004406 -0.000017148 0.000028504 -0.000002653 0.000035580 0.000017148 0.000006964 -0.000001186 -0.000006277 0.000014124 -0.000001255 0.000001395 -0.000013575 -0.000008891 0.000005203 -0.000014576 0.000011966 0.000001600 -0.000019459 -0.000008249 0.000000369 -0.000015416 0.000010665 0.000009256 0.000004737 -0.000013744 -0.000000564 0.000003663 0.000016987 -0.000008334 0.000017201 0.000003076 -0.000005612 0.000011817 -0.000008364 0.000006514 0.000008282 0.000003008 0.000019703 0.000001084 0.000000440 0.000004167 -0.000000440 -0.000009294 0.000005973 266.18679999999983 AuxInfo=1/0/N:21,20,17,18,13,14,11,12,15,16,9,10,5,6,7,8,19,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.1/rA:38OOO1NCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s7;s8s9;s5;s6;s9;s10;s4s11;s4s12;s13;s14s17;s2s3s4;s2;s20;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000282186 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:21,20,17,18,13,14,11,12,15,16,9,10,5,6,7,8,19,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.1/rA:38OOO1NCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s7;s8s9;s5;s6;s9;s10;s4s11;s4s12;s13;s14s17;s2s3s4;s2;s20;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22088.inp" -scrdir="/scratch/" chk=000282186-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 000282186 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 16 16 16 14 12 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 15.9949146 15.9949146 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 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 0 0 0 2 0 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 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 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| 0.000270 0.000074 0.067623 0.024033 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.763471e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1598.9522510747 244 572 244 75 75 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 38 38 38 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 0 266.18679999999983 AuxInfo=1/0/N:21,20,17,18,13,14,11,12,15,16,9,10,5,6,7,8,19,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.1/rA:38OOO1NCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s7;s8s9;s5;s6;s9;s10;s4s11;s4s12;s13;s14s17;s2s3s4;s2;s20;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.968586 0.000000 6.036238 2.340262 0.000000 4.125828 2.329635 2.368350 0.000000 2.390545 5.263279 5.669978 3.350840 0.000000 2.390076 5.615758 5.350608 3.353936 1.572546 0.000000 1.497512 6.102940 6.581709 4.360000 1.595931 2.453076 0.000000 1.497489 6.530182 6.196439 4.364429 2.452883 1.595764 2.206853 0.000000 2.342769 7.540578 7.834658 5.640057 2.527092 2.937063 1.525821 2.338094 0.000000 2.343150 7.767851 7.629677 5.642318 2.936069 2.527635 2.338001 1.526227 1.421806 0.000000 3.185723 3.981836 4.869859 2.519882 1.506013 2.683452 2.538613 3.656533 3.826263 4.370555 0.000000 3.183914 4.844131 4.083383 2.523993 2.681017 1.505765 3.654372 2.540134 4.370931 3.828533 3.132934 0.000000 3.677419 8.686508 9.143394 6.885514 3.619707 4.198649 2.693461 3.687502 1.401225 2.459397 4.821292 5.680622 0.000000 3.678213 9.081948 8.785985 6.888972 4.196721 3.619909 3.687140 2.694142 2.459085 1.401168 5.679339 4.824848 2.872766 0.000000 3.852946 2.642260 3.630119 1.418889 2.653592 3.320274 3.640812 4.341887 5.011570 5.359259 1.359767 3.125005 6.109048 6.678464 0.000000 3.848512 3.619587 2.740680 1.420121 3.311948 2.650506 4.334054 3.640983 5.354372 5.010833 3.117855 1.358686 6.673488 6.110366 2.520272 0.000000 4.635421 9.893619 10.141826 7.950790 4.703158 4.935302 3.914428 4.295287 2.420133 2.805237 6.041272 6.400524 1.422536 2.467310 7.304969 7.543652 0.000000 4.635710 10.066765 9.984883 7.952066 4.933361 4.703926 4.294607 3.915014 2.804836 2.420167 6.397696 6.044615 2.467103 1.422571 7.546171 7.304731 1.414473 0.000000 5.331166 1.394247 1.256436 1.420081 4.750360 4.732774 5.673644 5.654233 7.009112 6.999104 3.763415 3.715432 8.258829 8.241450 2.456010 2.395369 9.348357 9.340618 0.000000 7.312375 1.495592 2.753340 3.699330 6.752996 7.038303 7.540425 7.899425 8.994859 9.191376 5.469690 6.141763 10.150773 10.500311 4.136646 4.836872 11.365213 11.520348 2.442515 0.000000 7.430484 2.491128 3.307804 4.395651 7.348111 7.587314 7.862292 8.176457 9.345397 9.517761 6.144142 6.695551 10.535720 10.843074 4.872420 5.426597 11.760270 11.896922 3.193629 1.530287 0.000000 3.305202 5.975940 6.475225 4.156816 1.107982 2.193000 2.206806 3.145137 2.614579 3.173163 2.115214 3.406745 3.352970 4.215199 3.353711 4.116854 4.355178 4.709311 5.537722 7.469679 8.197944 0.000000 3.305186 6.423126 6.068089 4.159732 2.192946 1.107942 3.146336 2.206556 3.175808 2.615767 3.408218 2.115869 4.219621 3.353354 4.124413 3.351388 4.713522 4.357095 5.515132 7.841138 8.507077 2.277550 0.000000 2.136432 6.035283 6.855566 4.651022 2.290989 3.431678 1.097347 3.219687 2.265630 3.322217 2.660985 4.481100 3.059060 4.613893 3.715371 4.922778 4.421608 5.042241 5.844108 7.423471 7.666792 2.817812 4.171027 0.000000 2.136429 6.825742 6.144052 4.659762 3.432041 2.291099 3.219710 1.097382 3.321935 2.265702 4.485008 2.664691 4.613722 3.059857 4.933573 3.720612 5.042480 4.422124 5.809564 8.096311 8.262738 4.170167 2.817124 4.151726 0.000000 3.818166 4.392646 5.679223 3.416882 2.172771 3.613727 2.856394 4.456763 4.080126 4.918033 1.100538 4.220359 4.819085 6.201033 2.049510 4.186826 6.131083 6.714601 4.488455 5.818346 6.504265 2.408178 4.227676 2.616841 5.373175 0.000000 3.817059 5.668627 4.506339 3.419577 3.613288 2.174227 4.456936 2.859837 4.922456 4.086708 4.220792 1.100364 6.207315 4.828352 4.192943 2.049056 6.723416 6.140743 4.416947 6.855942 7.363806 4.228861 2.412156 5.371254 2.621338 5.299272 0.000000 4.234595 8.789489 9.514557 7.199874 3.971789 4.873137 3.038187 4.517682 2.185128 3.460581 4.921532 6.333359 1.095698 3.968435 6.243254 7.191380 2.191069 3.458804 8.531564 10.236714 10.631114 3.623301 4.968098 3.034772 5.498745 4.671673 6.981713 0.000000 4.235865 9.467925 8.901193 7.205724 4.870888 3.971273 4.517444 3.038902 3.460263 2.184960 6.332792 4.925808 3.968410 1.095673 7.198194 6.247090 3.458968 2.191132 8.501915 10.840452 11.162645 4.962968 3.621808 5.499130 3.036061 6.976415 4.681750 5.064056 0.000000 4.725033 2.122099 3.796672 2.086781 3.570831 4.395812 4.426851 5.369347 5.846913 6.335246 2.104781 4.183672 6.846836 7.674297 1.090482 3.419432 8.114427 8.470941 2.541311 3.531505 4.341634 4.152471 5.172600 4.270008 5.967543 2.291609 5.229440 6.836848 8.241588 0.000000 4.724401 3.809041 2.228960 2.079778 4.392161 3.575403 5.365743 4.434892 6.337574 5.855574 4.176484 2.111231 7.676915 6.859746 3.413915 1.093361 8.478108 8.125650 2.428224 4.764761 5.301847 5.170535 4.159724 5.958603 4.283808 5.222544 2.300615 8.240871 6.853637 4.158851 0.000000 5.660533 10.819537 11.168816 8.939449 5.638355 5.977311 4.850310 5.388355 3.416246 3.900918 6.909538 7.456656 2.183639 3.454215 8.213082 8.586087 1.095853 2.174350 10.337251 12.294843 12.706069 5.182931 5.707514 5.220076 6.132295 6.877920 7.788668 2.519341 4.355921 8.966205 9.536619 0.000000 5.660983 11.097440 10.916607 8.941363 5.974993 5.638746 5.387679 4.850810 3.900531 3.416140 7.453592 6.913184 3.454092 2.183474 8.588827 8.213739 2.174394 1.095857 10.324831 12.546717 12.928352 5.702631 5.184091 6.132174 5.220606 7.779343 6.888276 4.355870 2.519140 9.529680 8.979368 2.493506 0.000000 7.915834 2.049889 3.748699 4.359379 7.155871 7.629440 7.964955 8.560823 9.431284 9.761951 5.762284 6.864196 10.497413 11.091213 4.503208 5.610469 11.760403 12.025587 3.270519 1.101754 2.198442 7.769631 8.396166 7.748824 8.864826 5.921332 7.651488 10.479126 11.506973 3.687948 5.651343 12.637027 13.069498 0.000000 7.808461 2.121229 2.433825 3.939292 7.178295 7.272059 8.098796 8.216636 9.492247 9.557387 5.992138 6.210328 10.690126 10.806553 4.636360 4.862509 11.836787 11.888541 2.566897 1.103682 2.190008 7.866511 7.989453 8.109191 8.330181 6.456190 6.792198 10.854994 11.056375 4.188062 4.575894 12.794538 12.878762 1.809914 0.000000 8.523520 3.443757 4.114227 5.443294 8.441696 8.671640 8.962484 9.267002 10.449000 10.619026 7.214174 7.735748 11.632415 11.939546 5.932472 6.440883 12.863594 13.001307 4.171389 2.167727 1.105981 9.273253 9.574996 8.743034 9.321993 7.534127 8.359829 11.708798 12.241696 5.344018 6.224824 13.805250 14.030792 2.538738 2.552818 0.000000 7.048442 2.800850 2.831604 4.190096 7.207105 7.239463 7.672381 7.716641 9.104947 9.129306 6.167457 6.239565 10.365833 10.409162 4.914286 4.988152 11.521216 11.540346 3.006071 2.179869 1.102658 8.132899 8.173854 7.584595 7.669431 6.685096 6.793403 10.565589 10.640469 4.617301 4.730067 12.509511 12.540533 3.109977 2.512276 1.788886 0.000000 7.105892 2.724188 3.991238 4.546037 7.137208 7.548913 7.475749 8.024766 8.986479 9.286823 5.901476 6.843792 10.114086 10.648336 4.748436 5.676295 11.389188 11.626407 3.592480 2.183509 1.103561 7.996623 8.526105 7.143010 8.188076 6.131455 7.606412 10.128529 11.051769 4.136097 5.737630 12.295948 12.681270 2.552246 3.107061 1.790508 1.796838 0.000000 C17H17NO3 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 0 266.18679999999983 AuxInfo=1/0/N:21,20,17,18,13,14,11,12,15,16,9,10,5,6,7,8,19,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.1/rA:38OOO1NCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s7;s8s9;s5;s6;s9;s10;s4s11;s4s12;s13;s14s17;s2s3s4;s2;s20;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0656280 0.1323928 0.1256281 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= 12880 NPrTT= 66195 LenC2= 10910 LenP2D= 35118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.14D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 230 231 231 231 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -936.816882772804 -936.726157417581 0.090725355222 -937.038063445344 -0.311906027763 -937.065114218470 -0.027050773126 -937.164202645698 -0.099088427228 -937.172387699360 -0.008185053662 -937.173484015678 -0.001096316319 -937.173595709361 -0.000111693682 -937.173617698018 -0.000021988657 -937.173707830923 -0.000090132905 -937.173708583897 -0.000000752974 -937.173708596807 -0.000000012910 -937.173708851102 -0.000000254295 -937.173708889534 -0.000000038433 -937.173708890690 -0.000000001156 -937.173708890888 -0.000000000198 -937.173708890908 -0.000000000020 -937.173708890892 0.000000000015 -937.173708891 18 9.326130158113e+02 -5.382836667431e+03 1.914097691654e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085266. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 5.73D+02 1.08D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.48D+02 2.03D+00. 114 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 6.13D-01 7.07D-02. 114 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 2.85D-04 1.67D-03. 85 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 3.84D-08 2.66D-05. 10 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 4.61D-12 1.84D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.39D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 554 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.500 0.827 181.615 13.426 8.315 111.392 511.465 13.454 379.700 40.483 28.523 188.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3301.300S 2018-04-25T05:21:41.000+02:00 -18.80919 -18.76502 -18.75538 -14.06202 -10.05177 -9.96115 -9.95826 -9.95803 -9.93548 -9.93376 -9.92242 -9.92209 -9.91480 -9.91455 -9.91390 -9.91380 -9.91210 -9.91180 -9.90478 -9.90388 -9.89449 -1.01811 -0.95256 -0.93542 -0.88526 -0.78487 -0.74503 -0.71988 -0.70646 -0.69586 -0.69262 -0.65936 -0.65530 -0.60477 -0.59217 -0.57503 -0.54570 -0.52973 -0.52953 -0.51360 -0.48688 -0.48483 -0.46105 -0.44473 -0.42825 -0.42452 -0.42026 -0.41160 -0.40545 -0.39946 -0.39470 -0.38957 -0.37830 -0.37621 -0.36994 -0.36014 -0.35570 -0.35030 -0.33433 -0.32930 -0.32787 -0.32311 -0.31610 -0.30423 -0.30085 -0.29670 -0.28856 -0.28506 -0.25834 -0.23610 -0.23343 -0.22720 -0.22616 -0.20842 -0.18023 -0.04550 -0.04509 -0.03784 -0.02366 0.03723 0.04113 0.05421 0.07198 0.08421 0.09070 0.09390 0.09722 0.10236 0.10539 0.11885 0.12092 0.12177 0.12493 0.13042 0.13946 0.14964 0.15235 0.15415 0.15751 0.16173 0.16378 0.16782 0.17769 0.18900 0.19001 0.19492 0.20433 0.20784 0.21256 0.22090 0.22790 0.23344 0.23890 0.24205 0.24822 0.26243 0.26872 0.27319 0.27586 0.27625 0.28051 0.28379 0.28829 0.30049 0.30374 0.30592 0.30841 0.32080 0.32451 0.33927 0.34487 0.35105 0.35295 0.36350 0.36798 0.37275 0.37661 0.38193 0.38432 0.39793 0.40147 0.40619 0.40744 0.41303 0.42004 0.42981 0.43536 0.44398 0.45117 0.45297 0.47525 0.47996 0.48233 0.48476 0.50087 0.51739 0.52133 0.53041 0.54826 0.55120 0.56449 0.57508 0.59942 0.60632 0.61297 0.62967 0.63411 0.64211 0.64612 0.65855 0.68844 0.72630 0.73634 0.74155 0.75054 0.75215 0.79065 0.81242 0.81894 0.82331 0.83743 0.84588 0.86761 0.87091 0.89176 0.90659 0.91582 0.92061 0.93925 0.94446 0.98439 0.98599 1.00191 1.01214 1.02073 1.02797 1.03352 1.05908 1.07506 1.08130 1.08887 1.09083 1.09951 1.11812 1.12531 1.13549 1.18603 1.19886 1.20533 1.22218 1.27220 1.27597 1.29796 1.31767 1.33889 1.37382 1.43574 1.47313 1.48735 1.60657 1.69134 1.74292 1.77167 22.29870 22.39513 22.42821 22.48968 22.49601 22.51799 22.57963 22.60190 22.61135 22.62383 22.63919 22.68140 22.68702 22.68931 22.71730 22.76378 22.80148 31.48293 41.51557 41.53538 41.56172 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 38 O O O N C 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 -0.212479 -0.319419 -0.280450 -0.220068 -0.125274 -0.125891 -0.348245 -0.346995 0.334495 0.333969 -0.191642 -0.195943 -0.452526 -0.452134 -0.211280 -0.194525 -0.223653 -0.223635 0.331556 -0.244853 -0.665165 0.232498 0.232741 0.274653 0.275808 0.187558 0.189969 0.248713 0.249205 0.270473 0.260335 0.226805 0.226910 0.220729 0.237665 0.217741 0.254302 0.228054 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 19 20 21 O O O N C C C C C C C C C C C C C C C C C -0.212479 -0.319419 -0.280450 -0.220068 0.107224 0.106850 -0.073592 -0.071187 0.334495 0.333969 -0.004084 -0.005974 -0.203814 -0.202928 0.059192 0.065810 0.003151 0.003276 0.331556 0.213541 0.034931 0.00000 -2.89611713e-01 -6.65043562e-01 -6.77076929e-01 3.18499505e+02 8.27382263e-01 1.81614834e+02 1.34260284e+01 8.31524860e+00 1.11391750e+02 -0.0003 0.0009 0.0011 0.6925 6.1515 11.0702 18.1587 34.0525 57.2119 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9319 33.6809 57.1647 63.4469 91.3352 98.3677 140.8144 157.6788 168.2606 211.8712 234.0536 257.7407 289.0599 320.7840 352.1233 363.7380 396.4833 426.4705 427.5687 447.0349 484.6578 522.0847 528.7823 532.2554 558.0599 616.6067 645.4586 677.6380 690.0291 718.0104 726.9006 742.2507 748.3891 769.6191 776.4469 801.7365 812.3180 822.5154 836.9078 840.1227 861.3441 875.4626 880.9339 882.4042 913.8493 923.9574 939.4697 953.6285 966.1043 977.3021 985.2525 990.5353 1014.1859 1020.0421 1055.2530 1095.5932 1096.0525 1133.4663 1151.8803 1154.4518 1165.9482 1172.4540 1174.4426 1192.0592 1201.2709 1209.9122 1230.4844 1234.8336 1247.0187 1274.4853 1279.8777 1294.1810 1295.1167 1341.3895 1358.6242 1368.7570 1390.8462 1395.7887 1404.2924 1404.7811 1442.8314 1446.5618 1453.8814 1456.1874 1462.1941 1484.8929 1603.6749 1623.6544 1627.7074 1703.5925 1718.2904 2978.9931 2993.2176 2995.1986 3033.3538 3086.6935 3088.6958 3089.1540 3095.2582 3121.1238 3122.2665 3124.5442 3127.7641 3132.3642 3144.4070 3162.4208 3170.3067 3199.9288 4.9532 3.7873 3.1482 4.7509 6.3193 5.1723 3.0947 3.5768 4.8134 1.8058 2.1463 4.3588 3.7966 3.3892 4.2506 4.0735 3.9134 5.1347 4.8397 4.4823 4.3160 4.5438 7.2070 5.2441 3.8822 5.7448 5.3185 3.9097 6.6775 4.0553 3.9818 1.9446 2.3062 1.5453 2.6605 2.4693 1.5101 2.1681 4.8388 3.5497 4.8964 1.4825 4.5059 4.5590 4.3329 4.5722 1.7791 2.6800 1.2388 1.2257 1.3166 2.8193 2.2795 2.9112 5.5585 2.0980 2.1677 2.0302 1.9694 1.6912 1.1431 1.1311 1.2879 1.4243 1.5254 1.7983 1.8816 1.4652 2.0639 1.5395 1.1125 1.4348 1.4032 1.4631 1.3057 1.4517 1.2394 2.0671 1.5203 3.0201 1.3844 2.4032 2.8166 1.0968 1.0476 1.0514 6.8295 7.5771 9.6509 8.5567 7.2087 1.0825 1.0362 1.0842 1.0594 1.0859 1.0971 1.0861 1.1035 1.1064 1.0887 1.0857 1.0946 1.0900 1.0948 1.1002 1.0916 1.0914 0.0009 0.0025 0.0061 0.0113 0.0311 0.0295 0.0362 0.0524 0.0803 0.0478 0.0693 0.1706 0.1869 0.2055 0.3105 0.3175 0.3625 0.5502 0.5213 0.5278 0.5973 0.7297 1.1873 0.8753 0.7123 1.2869 1.3055 1.0578 1.8733 1.2318 1.2396 0.6312 0.7610 0.5393 0.9450 0.9352 0.5871 0.8642 1.9968 1.4761 2.1403 0.6695 2.0603 2.0915 2.1320 2.2997 0.9252 1.4359 0.6812 0.6897 0.7530 1.6298 1.3814 1.7846 3.6468 1.4837 1.5343 1.5368 1.5396 1.3280 0.9156 0.9161 1.0466 1.1925 1.2969 1.5510 1.6785 1.3163 1.8909 1.4733 1.0737 1.4159 1.3867 1.5511 1.4201 1.6025 1.4126 2.3727 1.7664 3.5115 1.6980 2.9629 3.5078 1.3703 1.3196 1.3659 10.3484 11.7690 15.0650 14.6315 12.5401 5.6602 5.4700 5.7309 5.7431 6.0957 6.1667 6.1064 6.2289 6.3502 6.2533 6.2453 6.3094 6.3011 6.3778 6.4828 6.4643 6.5843 0.3456 0.5658 0.4052 1.3084 1.8578 0.9819 0.4413 0.3414 2.1153 2.9042 0.3550 0.2232 1.6728 21.8677 3.8690 2.7742 2.8711 0.9193 2.0256 3.5249 3.1803 14.6125 2.1836 23.6700 0.4477 1.0951 27.7666 1.0380 57.0161 10.4294 4.2835 0.8870 52.2759 14.2458 0.5379 71.9196 4.1688 37.1904 1.6717 2.1605 91.7559 0.2826 18.8427 25.3420 7.8929 11.6007 4.2976 12.8423 1.7504 2.8659 0.0419 3.0436 4.4656 41.6833 250.4816 2.0195 37.8947 29.7772 2.4066 72.4733 6.0751 2.5122 6.9541 13.1894 1.7749 147.3323 45.9637 118.0744 500.5614 62.5853 1.3865 25.9066 3.9188 1.8489 33.4549 1.1513 27.6603 49.3729 24.6674 5.3029 31.5028 5.3752 12.9491 34.1404 15.4733 19.1425 0.0243 7.0280 441.6232 31.3039 27.1792 4.4122 21.7169 42.6426 38.6467 26.8291 39.4271 7.6832 0.8743 26.9934 21.9648 6.2330 4.0675 4.6643 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