Gaussian 09 GINC-KIMIK2026 CBGUSER 000113024 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.18739999999985 1 1 AuxInfo=1/0/N:13,20,19,17,18,15,16,12,10,5,11,8,7,14,9,4,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:38OONC3CC3C3C3C3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s3;s4;s8;s6;s2s5;s9s10;s7;s9;s14;s14;s15;s16;s17s18;s2;s5;s5;s8;s10;s11;s11;s12;s13;s13;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30840.inp" -scrdir="/scratch/" chk=000113024.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000113024 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 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 1 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 1.0078250 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 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 1 1 2 2 3 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 6 7 11 20 4 5 7 6 8 11 21 22 10 13 9 23 12 14 12 24 25 26 27 28 29 30 15 16 17 31 18 32 19 33 19 34 35 36 37 38 1.3847 1.3692 1.4211 1.4213 1.3779 1.4303 1.3144 1.3965 1.393 1.5201 1.0964 1.0957 1.3885 1.4687 1.4025 1.0849 1.4043 1.4489 1.4015 1.0828 1.0959 1.0959 1.0894 1.094 1.0938 1.0946 1.3941 1.3939 1.3948 1.0874 1.395 1.0874 1.3947 1.0861 1.3949 1.0861 1.0861 1.0943 1.0933 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 4 4 5 3 3 6 3 3 3 11 11 21 1 1 4 1 1 3 4 4 9 8 8 12 6 6 12 2 2 2 5 5 25 9 9 10 7 7 7 28 28 29 9 9 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 2 2 36 36 37 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 7 20 5 7 7 6 8 8 11 21 22 21 22 22 4 10 10 3 13 13 9 23 23 12 14 14 12 24 24 5 25 26 25 26 26 10 27 27 28 29 30 29 30 30 15 16 16 17 31 31 18 32 32 19 33 33 19 34 34 18 35 35 36 37 38 37 38 38 102.4089 111.5395 127.6824 104.9433 127.3743 107.8796 131.0604 121.0599 111.5712 108.6741 109.7684 109.9946 110.038 106.6628 109.0798 127.5806 123.3396 115.6884 117.0355 127.2761 116.586 121.8717 121.5423 121.6248 119.1375 119.2377 115.5744 122.3896 122.036 109.4198 109.5425 109.3895 109.4147 110.2808 108.7777 121.8153 120.1089 118.0758 110.5696 110.8361 111.2875 108.493 107.8087 107.7234 119.9164 119.9468 120.1368 119.9328 120.9952 119.072 119.9221 121.0001 119.0778 120.001 120.0091 119.9899 120.0042 120.0059 119.9899 120.0031 120.0001 119.9968 110.5049 108.3122 110.5327 108.6061 110.1989 108.6212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 20 20 20 11 11 11 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 3 21 21 21 22 22 22 1 1 4 4 1 1 1 3 3 3 4 4 23 23 8 8 14 14 8 8 12 12 6 6 24 24 9 9 16 16 9 9 15 15 14 14 31 31 14 14 32 32 15 15 33 33 16 16 34 34 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 7 7 11 11 11 20 20 20 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 10 3 13 5 25 26 36 37 38 6 8 6 8 11 21 22 11 21 22 1 13 1 13 1 10 1 10 9 23 9 23 2 25 26 2 25 26 2 25 26 12 24 12 24 28 29 30 28 29 30 12 14 12 14 10 27 10 27 15 16 15 16 9 27 9 27 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 35 0.0052 179.9979 -0.0067 179.9864 -179.8085 -59.8655 59.2805 -61.2234 179.9222 61.0332 -179.9723 0.0364 -0.0015 -179.9928 89.9999 -31.4488 -147.7504 -89.9646 148.5867 32.2851 0.0053 -179.9869 179.9762 -0.016 -0.0025 -179.9956 179.9899 -0.0032 179.9994 0.0869 0.009 -179.9035 -61.4187 178.56 58.9495 59.2608 -60.7605 179.629 176.4868 56.4655 -63.145 -179.9966 0.0058 -0.0048 179.9976 115.9206 -123.727 -3.8682 -64.0873 56.2651 176.1239 -0.0069 179.9665 179.9059 -0.1207 -0.0011 179.9941 -179.9745 0.0208 90.0455 -89.9752 -89.9805 89.9988 0.0069 -179.9885 -179.9955 0.0091 179.9893 -0.0155 0.0101 -179.9947 -179.9808 0.0303 -0.0015 -179.9905 -0.0138 179.9969 179.9909 0.0016 -0.0032 -179.9951 179.9859 -0.006 0.009 -179.9985 179.9983 -0.0092 -0.0005 -179.993 179.9914 -0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 228 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= 12246 NPrTT= 62602 LenC2= 10808 LenP2D= 34754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.89D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00262 0.00542 0.00734 0.00958 0.01392 0.01772 0.01858 0.01898 0.01999 0.02011 0.02057 0.02098 0.02122 0.02154 0.02157 0.02157 0.02158 0.02159 0.02165 0.02175 0.02183 0.02198 0.02229 0.02299 0.02592 0.03318 0.04862 0.05395 0.05627 0.06004 0.07377 0.07632 0.09599 0.10083 0.10672 0.11214 0.12898 0.13484 0.13984 0.15527 0.15824 0.15960 0.15982 0.15999 0.16002 0.16002 0.16011 0.16024 0.16038 0.16101 0.16141 0.16347 0.21765 0.22003 0.22030 0.22189 0.22480 0.23423 0.23689 0.23725 0.24620 0.24978 0.25004 0.25762 0.27068 0.27851 0.29416 0.31362 0.33142 0.34065 0.34191 0.34217 0.34292 0.34319 0.34338 0.34358 0.34399 0.34441 0.34803 0.34931 0.35147 0.35179 0.35269 0.35276 0.35321 0.35711 0.35848 0.37023 0.37560 0.39690 0.41995 0.42230 0.42300 0.42633 0.43003 0.44015 0.44634 0.45343 0.46354 0.46436 0.46613 0.46796 0.47094 0.49158 0.49577 0.50964 0.59366 RFO step: Lambda=-2.51117807D-08. 1 2 3 0.00118475 0.00000103 0.00000000 0.00000059 0.00000006 0.00000006 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 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 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 2.70389 2.58980 2.74824 2.78357 2.70627 2.81144 2.56115 2.67097 2.65088 2.90088 2.08471 2.08305 2.63886 2.80465 2.68848 2.06262 2.71577 2.81330 2.66415 2.06347 2.10194 2.10276 2.06681 2.09067 2.08559 2.07946 2.68864 2.68857 2.66418 2.07154 2.66491 2.07116 2.67311 2.06905 2.67249 2.06891 2.06895 2.09370 2.07781 2.09346 1.86717 1.97385 2.19972 1.90232 2.18058 1.84092 2.32212 2.12014 1.98553 1.87652 1.88609 1.90321 1.92047 1.88939 1.88609 2.24384 2.15326 1.92825 2.09238 2.26235 2.04394 2.11312 2.12314 2.08980 2.09762 2.09575 2.00978 2.13886 2.13443 1.86680 1.94009 1.94396 1.88205 1.94295 1.88755 2.14930 2.06911 2.06452 1.94391 1.95035 1.90581 1.88429 1.88278 1.89488 2.10589 2.10812 2.06916 2.10735 2.09402 2.08103 2.10613 2.09733 2.07906 2.09726 2.09104 2.09479 2.09832 2.08974 2.09510 2.08815 2.09765 2.09739 1.93866 1.84882 1.93569 1.91307 1.91326 1.91333 -0.00708 3.13509 0.00352 -3.11850 -3.10807 -1.05774 1.04850 -1.06812 3.13899 1.06420 3.10118 -0.04367 -0.00569 3.13264 1.39389 -0.71540 -2.75121 -1.78775 2.38614 0.35033 0.00136 3.12092 -3.10598 0.01358 0.00771 -3.13442 -3.13108 0.00997 3.12905 -0.09408 -0.01623 3.04382 -1.21496 2.98014 0.91230 0.87932 -1.20877 3.00658 2.94918 0.86110 -1.20675 -3.13691 -0.01140 0.00534 3.13085 1.90805 -2.26603 -0.16946 -1.20974 0.89937 2.99594 0.00774 -3.13963 -3.05181 0.08400 0.00769 -3.10907 -3.12813 0.03829 0.57824 -2.55818 -2.56916 0.57761 -0.01398 3.10285 -3.13953 -0.02271 -3.13747 0.04714 -0.00094 -3.09951 3.13488 0.03292 -0.00164 -3.10361 0.00242 -3.12528 3.10132 -0.02639 0.00275 -3.13072 3.10513 -0.02834 -0.00132 -3.13983 3.12635 -0.01216 -0.00125 3.13726 3.13220 -0.01248 0.00002 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00028 0.00030 0.00036 0.00034 0.00037 0.00018 0.00011 0.00012 0.00006 0.00013 0.00017 -0.00003 0.00002 -0.00012 -0.00017 0.00009 0.00004 0.00041 0.00040 0.00038 0.00039 0.00037 0.00035 0.00040 0.00039 0.00037 0.00000 0.00003 -0.00006 -0.00002 -0.00044 -0.00042 -0.00043 -0.00037 -0.00034 -0.00036 -0.00015 0.00008 -0.00010 0.00012 0.00011 0.00015 -0.00011 -0.00008 -0.00009 0.00005 0.00014 0.00028 -0.00001 -0.00004 -0.00004 -0.00008 0.00001 -0.00002 -0.00013 -0.00017 -0.00007 -0.00009 0.00007 0.00005 0.00009 -0.00002 0.00013 0.00001 0.00003 0.00000 0.00005 0.00002 0.00001 -0.00012 0.00013 -0.00001 -0.00007 0.00007 -0.00004 0.00010 0.00009 -0.00006 0.00002 -0.00003 0.00007 0.00003 0.00005 -0.00002 -0.00005 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00007 -0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00015 -0.00006 -0.00003 0.00004 -0.00008 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00004 -0.00006 0.00003 -0.00006 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00014 0.00001 -0.00005 0.00009 -0.00007 -0.00011 0.00003 0.00001 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00007 0.00000 0.00007 -0.00007 0.00004 0.00007 -0.00011 0.00003 0.00005 -0.00008 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00000 -0.00006 0.00004 0.00002 0.00004 0.00010 -0.00004 -0.00003 -0.00009 0.00003 0.00016 -0.00007 -0.00031 -0.00023 0.00258 0.00278 0.00261 -0.00065 -0.00070 -0.00077 0.00041 0.00080 -0.00023 0.00016 -0.00075 -0.00080 -0.00075 -0.00002 -0.00006 -0.00002 0.00034 0.00025 -0.00029 -0.00038 0.00004 0.00025 -0.00030 -0.00008 -0.00030 -0.00014 0.00014 0.00030 -0.00065 -0.00079 -0.00067 -0.00050 -0.00064 -0.00052 -0.00060 -0.00074 -0.00061 0.00023 0.00024 -0.00003 -0.00002 -0.00020 -0.00018 -0.00026 -0.00010 -0.00008 -0.00016 -0.00008 0.00008 -0.00024 -0.00008 -0.00003 0.00008 -0.00020 -0.00008 -0.00041 -0.00035 -0.00025 -0.00019 0.00009 -0.00002 0.00008 -0.00003 0.00009 0.00017 0.00003 0.00011 -0.00001 0.00002 0.00005 0.00008 -0.00007 -0.00018 -0.00014 -0.00025 -0.00009 -0.00018 -0.00012 -0.00020 0.00003 -0.00003 0.00014 0.00009 0.00005 0.00011 0.00014 0.00019 2.70398 2.58974 2.74826 2.78354 2.70635 2.81147 2.56120 2.67095 2.65084 2.90091 2.08471 2.08304 2.63885 2.80466 2.68849 2.06263 2.71579 2.81327 2.66413 2.06346 2.10195 2.10279 2.06682 2.09065 2.08560 2.07947 2.68863 2.68858 2.66417 2.07155 2.66489 2.07117 2.67311 2.06906 2.67250 2.06891 2.06895 2.09369 2.07781 2.09348 1.86719 1.97385 2.19979 1.90229 2.18056 1.84093 2.32211 2.12014 1.98551 1.87667 1.88603 1.90317 1.92052 1.88931 1.88607 2.24386 2.15326 1.92827 2.09239 2.26232 2.04398 2.11306 2.12317 2.08974 2.09765 2.09578 2.00977 2.13886 2.13444 1.86694 1.94010 1.94391 1.88215 1.94287 1.88744 2.14933 2.06912 2.06447 1.94392 1.95036 1.90580 1.88429 1.88282 1.89481 2.10589 2.10819 2.06910 2.10739 2.09409 2.08091 2.10616 2.09738 2.07898 2.09728 2.09101 2.09481 2.09835 2.08971 2.09510 2.08809 2.09769 2.09740 1.93870 1.84892 1.93564 1.91304 1.91316 1.91335 -0.00692 3.13503 0.00321 -3.11873 -3.10549 -1.05496 1.05111 -1.06877 3.13829 1.06343 3.10160 -0.04287 -0.00591 3.13281 1.39314 -0.71620 -2.75197 -1.78777 2.38608 0.35031 0.00170 3.12117 -3.10627 0.01320 0.00775 -3.13417 -3.13138 0.00988 3.12874 -0.09423 -0.01609 3.04412 -1.21561 2.97935 0.91163 0.87882 -1.20941 3.00606 2.94859 0.86036 -1.20736 -3.13668 -0.01116 0.00531 3.13083 1.90785 -2.26622 -0.16972 -1.20984 0.89928 2.99578 0.00766 -3.13955 -3.05205 0.08393 0.00766 -3.10899 -3.12832 0.03821 0.57782 -2.55854 -2.56940 0.57742 -0.01389 3.10283 -3.13945 -0.02274 -3.13738 0.04730 -0.00091 -3.09941 3.13488 0.03294 -0.00159 -3.10353 0.00235 -3.12546 3.10117 -0.02664 0.00265 -3.13090 3.10501 -0.02855 -0.00129 -3.13985 3.12649 -0.01207 -0.00120 3.13737 3.13233 -0.01229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.006160 0.001185 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.976272e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 6 7 11 20 4 5 7 6 8 11 21 22 10 13 9 23 12 14 12 24 25 26 27 28 29 30 15 16 17 31 18 32 19 33 19 34 35 36 37 38 1.4308 1.3705 1.4543 1.473 1.4321 1.4878 1.3553 1.4134 1.4028 1.5351 1.1032 1.1023 1.3964 1.4842 1.4227 1.0915 1.4371 1.4887 1.4098 1.0919 1.1123 1.1127 1.0937 1.1063 1.1036 1.1004 1.4228 1.4227 1.4098 1.0962 1.4102 1.096 1.4145 1.0949 1.4142 1.0948 1.0948 1.1079 1.0995 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 11 4 4 5 3 3 6 3 3 3 11 11 21 1 1 4 1 1 3 4 4 9 8 8 12 6 6 12 2 2 2 5 5 25 9 9 10 7 7 7 28 28 29 9 9 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 2 2 36 36 37 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 7 20 5 7 7 6 8 8 11 21 22 21 22 22 4 10 10 3 13 13 9 23 23 12 14 14 12 24 24 5 25 26 25 26 26 10 27 27 28 29 30 29 30 30 15 16 16 17 31 31 18 32 32 19 33 33 19 34 34 18 35 35 36 37 38 37 38 38 106.981 113.0933 126.0349 108.995 124.9379 105.4767 133.0479 121.4751 113.7623 107.5167 108.0651 109.0458 110.0351 108.254 108.0647 128.5628 123.3725 110.4806 119.8844 129.6234 117.1092 121.0731 121.6471 119.7367 120.1847 120.0777 115.1518 122.5475 122.294 106.96 111.1588 111.3804 107.8338 111.3226 108.1489 123.1459 118.5511 118.2882 111.3777 111.7467 109.1946 107.9616 107.8752 108.5685 120.6589 120.7863 118.5542 120.7421 119.9787 119.234 120.6722 120.1679 119.1216 120.1643 119.808 120.0228 120.2248 119.7332 120.0404 119.642 120.1864 120.1713 111.0769 105.9294 110.9068 109.6108 109.6216 109.6255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 20 20 20 11 11 11 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 8 8 3 3 6 6 3 3 3 21 21 21 22 22 22 1 1 4 4 1 1 1 3 3 3 4 4 23 23 8 8 14 14 8 8 12 12 6 6 24 24 9 9 16 16 9 9 15 15 14 14 31 31 14 14 32 32 15 15 33 33 16 16 34 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 7 7 11 11 11 20 20 20 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 10 3 13 5 25 26 36 37 38 6 8 6 8 11 21 22 11 21 22 1 13 1 13 1 10 1 10 9 23 9 23 2 25 26 2 25 26 2 25 26 12 24 12 24 28 29 30 28 29 30 12 14 12 14 10 27 10 27 15 16 15 16 9 27 9 27 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 -0.4057 179.6276 0.2017 -178.6767 -178.0792 -60.604 60.0745 -61.1987 179.8507 60.9739 177.6847 -2.5022 -0.3257 179.4873 79.8642 -40.9892 -157.6328 -102.4307 136.7159 20.0722 0.0778 178.8153 -177.9596 0.7779 0.442 -179.5891 -179.3978 0.5711 179.2812 -5.3906 -0.93 174.3981 -69.6118 170.7496 52.2709 50.3814 -69.2572 172.2641 168.9758 49.3372 -69.1415 -179.7318 -0.6532 0.306 179.3847 109.323 -129.8342 -9.7093 -69.3129 51.5299 171.6548 0.4437 -179.8875 -174.8558 4.813 0.4408 -178.1367 -179.2284 2.1941 33.1305 -146.5732 -147.2018 33.0946 -0.8008 177.7803 -179.882 -1.301 -179.7639 2.7007 -0.0537 -177.5891 179.6157 1.8859 -0.0941 -177.8239 0.1388 -179.0653 177.6923 -1.5118 0.1574 -179.3772 177.9106 -1.6239 -0.0757 -179.899 179.1267 -0.6966 -0.0715 179.7518 179.4616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 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4.201133 3.303928 4.250503 2.150289 5.488226 6.551442 5.544880 4.393673 6.545516 1.106334 7.926080 8.306530 9.070652 9.693566 10.355610 10.639872 6.735911 4.007094 2.611275 5.851846 5.941155 4.841481 4.279543 7.552433 0.000000 3.264735 4.779801 2.900404 4.181934 3.103814 4.331382 2.152794 5.444505 6.564464 5.662883 3.579914 6.626756 1.103649 7.919381 8.393786 8.962050 9.754310 10.246714 10.608184 5.734971 4.127755 2.607792 5.725921 6.108432 4.085673 3.058250 7.662072 1.787479 0.000000 2.540139 5.965850 3.414987 4.346854 4.204415 3.931693 2.118374 5.744529 6.592134 5.070930 4.992526 6.284653 1.100404 8.055986 8.714701 8.999367 10.118127 10.364143 10.873710 7.040240 5.080117 3.830422 6.315258 5.226453 5.663910 4.542075 7.211925 1.783878 1.789522 0.000000 6.222856 4.522780 4.987911 4.038761 5.098424 5.005748 6.161802 2.749554 2.750161 5.077224 5.509168 4.066966 7.498903 2.187375 1.096214 3.443841 2.167678 3.918074 3.435539 5.390652 4.329051 6.042386 2.322691 6.081247 6.060062 6.349829 4.540360 7.659390 7.854643 8.264275 0.000000 6.318595 6.337878 6.364546 4.970386 7.250231 4.941614 7.006138 4.057347 2.755738 4.027706 7.409229 2.754372 8.469411 2.189209 3.444969 1.096013 3.919248 2.166637 3.435127 6.835334 7.086175 8.264239 4.563669 4.533378 8.357027 7.676311 2.253799 9.071480 8.887317 8.786829 4.359579 0.000000 8.610782 6.396055 7.417592 6.430107 7.421744 7.313021 8.610139 5.061426 4.701233 7.138206 7.583376 5.891172 9.958473 3.451208 2.172797 3.918559 1.094896 3.438739 2.179357 6.847384 6.619764 8.379082 4.567779 8.052566 8.002640 8.429263 5.998525 10.136544 10.256718 10.720645 2.489593 5.014134 0.000000 8.678054 7.800891 8.406626 7.052630 9.039611 7.266637 9.233203 5.876235 4.702139 6.428695 9.069727 5.068569 10.708649 3.450308 3.917210 2.172275 3.438864 1.094822 2.179189 8.057131 8.677410 10.100908 6.028688 6.950768 9.868386 9.482947 4.511972 11.238429 11.072041 11.128253 5.012895 2.486745 4.345704 0.000000 9.628635 7.832199 8.841324 7.633403 9.121337 8.220417 9.902815 6.266092 5.431456 7.675786 9.150954 6.278644 11.346038 3.942732 3.440332 3.440861 2.181067 2.180610 1.094842 8.066273 8.503752 10.161273 6.040907 8.408856 9.729253 9.806788 5.997165 11.700362 11.662582 11.960992 4.338094 4.336971 2.512904 2.512581 0.000000 6.081668 2.138005 4.563078 4.788058 4.136368 5.753971 5.409099 4.723342 5.681817 6.586436 2.736513 6.519651 6.070677 6.208293 6.424592 6.932784 7.299416 7.748129 7.919431 1.107938 4.587027 4.880030 4.253415 7.461495 3.130583 2.553757 7.390203 6.748179 5.508712 6.807218 6.227999 7.077944 7.728441 8.454233 8.738348 0.000000 6.584466 2.065844 4.911183 4.756756 4.468085 5.897066 6.034539 4.173569 4.976582 6.528125 3.352061 6.090849 6.970433 5.111159 5.071210 5.831321 5.752070 6.429606 6.398103 1.099528 4.495501 5.407351 3.440553 7.514031 3.706224 3.708658 6.861790 7.527907 6.618281 7.783793 4.934719 6.198742 6.094435 7.182525 7.139613 1.803946 0.000000 6.954289 2.135789 5.014540 5.352713 4.110866 6.578098 6.081975 5.090987 6.194027 7.490777 2.732143 7.285202 6.689574 6.526456 6.342815 7.431155 7.092744 8.078278 7.929076 1.107810 4.226300 4.782137 4.295189 8.474200 2.549683 3.122074 8.183493 7.116557 6.137146 7.602685 5.939055 7.822693 7.268022 8.896142 8.661056 1.810829 1.804004 0.000000 0.5448351 0.2028972 0.1600133 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= 233 233 233 233 233 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 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 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= 12246 NPrTT= 62602 LenC2= 10789 LenP2D= 34432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.63D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 232 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -862.085659713125 -861.726258826716 0.359400886408 -862.274902696128 -0.548643869412 -862.397289164058 -0.122386467930 -862.399393734067 -0.002104570009 -862.409437984214 -0.010044250147 -862.410052129922 -0.000614145707 -862.410231776745 -0.000179646824 -862.410263504008 -0.000031727262 -862.410269503336 -0.000005999328 -862.410155878044 0.000113625291 -862.410155964002 -0.000000085957 -862.410156389701 -0.000000425699 -862.410156484936 -0.000000095235 -862.410156505352 -0.000000020416 -862.410156506661 -0.000000001309 -862.410156506692 -0.000000000031 -862.410156506734 -0.000000000042 -862.410156507 18 8.596826580337e+02 -4.977843234458e+03 1.761251332544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.72909044e+00 -4.65084264e-01 5.66520138e-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 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 1 0.013716651 -0.013676050 0.008635624 -0.022009877 0.021937953 0.008858381 -0.004616542 0.018777263 -0.005691593 -0.047019715 -0.008787697 -0.001455297 0.002704418 -0.020445823 0.015139196 -0.033305598 0.014061637 -0.011055548 0.071574906 0.022082198 -0.006864850 0.002298926 0.000049699 0.002529707 0.010840778 -0.003583766 0.003772139 0.001367783 0.002282840 -0.001297118 0.005721896 -0.002372977 0.003869538 0.003731059 0.014591536 -0.008275168 0.006095694 0.000183269 -0.000217250 -0.007279701 -0.002669892 0.000907505 -0.002528195 0.006313629 0.012293119 -0.000170040 -0.007571174 -0.012079204 -0.006521374 0.002666880 0.009005256 -0.004715310 -0.006822729 -0.007537320 -0.012631921 -0.004824799 0.001260736 -0.004491043 -0.013488474 -0.013824985 -0.004055979 -0.000696500 0.001247463 0.004710216 0.000296987 0.001564285 -0.002215956 -0.004931802 0.000189633 0.001831983 0.005686022 -0.003019604 0.006351389 -0.005991545 0.007967583 0.012150770 0.001300046 -0.004655967 -0.004013320 -0.000558177 -0.000132091 0.004503222 -0.000407646 0.007364076 0.004598931 -0.005902575 -0.000932668 -0.000774816 0.003226194 -0.001652172 0.003852726 0.003805225 0.003020145 0.004676856 -0.000276732 -0.003976316 -0.003207104 0.001713770 0.004912909 -0.002283556 -0.003617971 -0.004420087 -0.005832016 -0.002073303 0.000597987 0.008102640 -0.001314862 -0.007255282 -0.004459640 0.000741453 -0.001253933 0.003300859 -0.009702109 0.002461171 0.071574906 0.011398421 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -862.440107647647 -862.440155674455 -0.000048026808 -862.440286186205 -0.000130511750 -862.440284167828 0.000002018377 -862.440286889374 -0.000002721546 -862.440286875041 0.000000014333 -862.440286930303 -0.000000055261 -862.440286932349 -0.000000002046 -862.440286932450 -0.000000000101 -862.440286932524 -0.000000000074 -862.440286933 10 8.582250384745e+02 -4.927744925808e+03 1.737374289835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 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 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 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6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13242 0.85917 0.96481 0.89549 1.04835 1.18118 1.18685 0.20225 0.33226 0.37988 1.13237 0.85943 0.94225 0.90983 1.03924 1.10807 1.26824 0.29391 0.32233 0.41977 1.15925 0.83091 0.83435 0.73410 0.98610 1.02697 1.05938 0.07048 0.18744 0.30854 1.17429 0.81392 0.76156 0.31005 0.85742 0.89317 0.86151 -0.08476 -0.00717 0.12794 1.17430 0.81415 0.73733 0.67531 0.98084 0.79319 0.87242 0.21073 0.04416 0.12071 1.17435 0.81386 0.77022 0.35784 0.74402 0.91546 0.90802 -0.04981 0.06828 0.14598 1.17449 0.81404 0.79563 0.24623 0.93394 0.76886 0.77975 -0.10264 0.07950 0.11647 1.17431 0.81387 0.74739 0.60274 0.88288 0.92783 0.82143 0.08316 0.18826 0.23092 1.17441 0.81380 0.75791 0.48084 0.92202 0.86786 0.79179 -0.17512 -0.17159 0.12529 1.17433 0.81409 0.74995 0.57335 0.89888 0.91247 0.82139 0.03109 0.16933 0.19472 1.17441 0.81423 0.74692 0.60041 0.76565 0.88968 0.93456 0.04383 0.08674 0.15704 1.17440 0.81399 0.75491 0.58654 0.93466 0.87461 0.79241 0.14716 0.09651 0.19261 1.17410 0.81436 0.72348 0.73304 0.83280 0.97349 0.96345 0.11349 0.21134 0.21690 1.17433 0.81387 0.75039 0.46194 0.88186 0.82585 0.90286 -0.10308 0.15499 -0.18645 1.17438 0.81399 0.75176 0.56376 0.92041 0.79419 0.89708 0.11552 0.20465 0.14344 1.17439 0.81400 0.75225 0.56349 0.90412 0.80391 0.90294 0.07188 0.22389 0.16778 1.17442 0.81411 0.75599 0.53709 0.89849 0.79617 0.90914 0.00232 0.21396 0.13109 1.17442 0.81411 0.75654 0.53604 0.91081 0.78879 0.90377 0.07909 0.16153 0.10214 1.17444 0.81413 0.75936 0.54201 0.93024 0.78672 0.87774 0.14432 0.18558 0.00964 1.17437 0.81433 0.75064 0.66932 0.98035 0.75069 0.89701 0.21567 0.08069 0.15346 0.50496 0.21596 0.51016 0.24079 0.50489 0.18379 0.50579 0.21178 0.50916 0.25817 0.51029 0.28440 0.51138 0.21431 0.49692 0.22034 0.49983 0.22928 0.49802 0.20009 0.51683 0.24707 0.51602 0.24413 0.51401 0.24278 0.51372 0.24093 0.51338 0.23612 0.51127 0.26751 0.51138 0.23787 0.51096 0.26201 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 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 H -0.182673 -0.295450 -0.197511 0.292069 -0.423136 0.151780 0.393729 -0.472795 0.412796 -0.339607 -0.213487 -0.367788 -0.756452 0.323433 -0.379182 -0.378649 -0.232778 -0.227241 -0.224198 -0.486548 0.279076 0.249054 0.311321 0.282423 0.232672 0.205303 0.274313 0.282747 0.270885 0.301889 0.236098 0.239845 0.243205 0.245349 0.250499 0.221216 0.250755 0.227040 1.00000 3.58331765e+00 -4.33134249e-01 3.92598434e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.1079 -1.1009 0.9979 9.2283 -40.7258 -91.3151 -104.7450 -0.2976 10.8765 -7.5920 38.2029 -12.3864 -25.8164 -0.2976 10.8765 -7.5920 93.1800 -17.8156 19.9951 34.1337 -12.3233 23.9034 -9.9230 7.1779 -13.8803 15.4603 -4449.1412 -1744.5836 -565.2043 181.2317 34.1363 -221.9268 153.0593 -129.3022 158.4918 -1259.8777 -1015.9934 -400.4261 -0.9143 -52.1566 -41.9395 0 -862.4402869 9.837E-9 1.241E-5 28.4028873,-9.2090084,-19.1938789,-0.2212915,8.0864204,-5.6444688 C01 [X(C17H18N1O2)] 3.2653339 -0.2428635 0.4536061 @ 0.000021792 -0.000004155 0.000033948 0.000002357 0.000008782 -0.000044695 0.000001305 -0.000005229 0.000041301 -0.000034347 -0.000007008 -0.000036095 0.000003024 -0.000004161 0.000000810 -0.000016901 -0.000005950 -0.000014657 0.000010108 0.000030588 -0.000032952 0.000019881 0.000016404 -0.000003034 -0.000026431 -0.000016753 0.000002615 -0.000008832 0.000003052 0.000004895 -0.000009005 0.000006212 0.000035427 0.000014905 -0.000001605 0.000000720 -0.000000753 0.000002991 0.000011360 0.000018014 0.000015359 -0.000005227 -0.000004248 -0.000004432 -0.000012906 -0.000004431 -0.000007579 0.000009180 0.000008898 0.000007020 0.000002746 0.000009245 -0.000005543 -0.000002557 -0.000015345 -0.000003839 -0.000001036 -0.000016272 0.000001845 0.000019381 0.000009681 -0.000004936 0.000007458 -0.000001182 0.000003124 0.000007052 0.000004128 -0.000000977 0.000006813 -0.000003666 -0.000000467 -0.000001008 0.000009484 -0.000007671 -0.000012241 0.000001743 0.000007574 -0.000002051 0.000000783 0.000003734 -0.000001147 -0.000001726 -0.000000489 -0.000002612 0.000003693 -0.000000634 0.000000059 -0.000000569 -0.000001144 -0.000002867 -0.000007087 -0.000001277 0.000007238 -0.000006213 -0.000003450 -0.000006574 0.000004133 -0.000007181 -0.000001855 0.000001097 0.000005197 -0.000001474 0.000001792 -0.000004196 -0.000003408 -0.000001470 -0.000003637 0.000002165 0.000001842 -0.000007436 -0.000003296 0.000010576 -0.000002134 -0.000001476 250.18739999999985 AuxInfo=1/0/N:13,20,19,17,18,15,16,12,10,5,11,8,7,14,9,4,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:38OONC3CC3C3C3C3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s3;s4;s8;s6;s2s5;s9s10;s7;s9;s14;s14;s15;s16;s17s18;s2;s5;s5;s8;s10;s11;s11;s12;s13;s13;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000113024 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H18NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 1 1 AuxInfo=1/0/N:13,20,19,17,18,15,16,12,10,5,11,8,7,14,9,4,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:38OONC3CC3C3C3C3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s3;s4;s8;s6;s2s5;s9s10;s7;s9;s14;s14;s15;s16;s17s18;s2;s5;s5;s8;s10;s11;s11;s12;s13;s13;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25183.inp" -scrdir="/scratch/" chk=000113024-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 000113024 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 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 1 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 1.0078250 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 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| 0.000094 0.000034 0.127168 0.028098 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.708329e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1469.7052862474 236 552 236 71 71 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 0 250.18739999999985 AuxInfo=1/0/N:13,20,19,17,18,15,16,12,10,5,11,8,7,14,9,4,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:38OONC3CC3C3C3C3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s3;s4;s8;s6;s2s5;s9s10;s7;s9;s14;s14;s15;s16;s17s18;s2;s5;s5;s8;s10;s11;s11;s12;s13;s13;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.950990 0.000000 2.239370 3.002787 0.000000 2.302016 3.220852 1.432099 0.000000 3.672107 2.402900 1.487752 2.602132 0.000000 1.430837 4.484600 2.264713 1.413415 3.712711 0.000000 1.370463 4.180994 1.355301 2.269634 2.521850 2.251853 0.000000 3.638990 3.075733 2.600260 1.402788 3.270072 2.456833 3.651550 0.000000 4.199364 4.309996 3.810801 2.410536 4.667544 2.789808 4.615278 1.422682 0.000000 2.547225 5.438575 3.613360 2.473692 5.006849 1.396424 3.615384 2.914175 2.503694 0.000000 4.568720 1.454307 2.531873 3.381956 1.535082 4.525942 3.491263 3.771949 5.134473 5.729612 0.000000 3.751497 5.321976 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4.336614 6.599847 8.211038 5.210023 10.272600 2.847893 2.448001 2.448794 1.414549 1.414221 0.000000 6.149727 1.473003 4.368372 4.526992 3.757442 5.683170 5.426128 4.250003 5.278437 6.517874 2.442379 6.304812 6.194122 5.677616 5.682346 6.526658 6.520070 7.265351 7.267046 0.000000 4.265922 2.559612 2.101998 2.774216 1.103180 4.037196 3.283580 3.052496 4.440225 5.195252 2.163035 5.309769 4.040552 5.318353 5.164955 6.666589 6.395304 7.658470 7.547312 3.958212 0.000000 3.950503 3.361074 2.108452 3.438582 1.102303 4.328564 2.633495 4.274266 5.639242 5.689098 2.175081 6.199131 2.730052 6.748427 6.808217 8.020286 8.091195 9.133718 9.170536 4.587951 1.787143 0.000000 4.476250 2.444078 2.947292 2.177084 3.097323 3.447105 4.204708 1.091491 2.201111 4.003052 3.363898 3.473419 5.516843 2.768630 2.785420 4.064087 4.067754 5.029194 5.036224 3.571609 2.670720 4.160020 0.000000 2.882685 6.441499 4.445967 3.469649 5.899238 2.187012 4.161432 4.006099 3.499128 1.091940 6.645225 2.196545 5.346882 4.731129 5.926421 5.077427 7.133148 6.445981 7.360540 7.484961 6.160877 6.479243 5.094842 0.000000 5.541811 2.126029 3.456572 4.387560 2.153957 5.567446 4.359200 4.688554 6.073687 6.790576 1.112299 6.964524 4.639483 6.848179 6.738703 8.019231 7.808324 8.935208 8.846469 2.730264 2.534741 2.417084 4.123984 7.714124 0.000000 4.404897 2.129106 2.765595 3.685976 2.199289 4.574001 3.361445 4.295172 5.560682 5.788721 1.112735 6.170627 3.691412 6.555574 6.823654 7.570714 8.004174 8.648316 8.846801 2.729696 3.097192 2.598565 4.087053 6.596787 1.801789 0.000000 4.675544 6.296247 5.261258 3.867916 6.435354 3.364050 5.603974 3.453460 2.182657 2.155276 6.995992 1.093711 7.028986 2.726058 4.033158 2.726720 4.994898 4.015798 4.993016 7.186211 6.354696 7.287443 4.369109 2.511920 8.016447 7.216655 0.000000 3.144779 5.518260 2.993902 4.201133 3.303928 4.250502 2.150288 5.488226 6.551441 5.544880 4.393673 6.545516 1.106334 7.926079 8.306530 9.070652 9.693565 10.355609 10.639872 6.735911 4.007094 2.611276 5.851846 5.941155 4.841481 4.279543 7.552433 0.000000 3.264736 4.779801 2.900404 4.181935 3.103813 4.331382 2.152794 5.444505 6.564464 5.662884 3.579913 6.626756 1.103648 7.919381 8.393786 8.962050 9.754310 10.246713 10.608184 5.734971 4.127755 2.607792 5.725922 6.108433 4.085672 3.058250 7.662073 1.787479 0.000000 2.540139 5.965849 3.414986 4.346854 4.204414 3.931693 2.118373 5.744529 6.592134 5.070931 4.992525 6.284653 1.100403 8.055986 8.714701 8.999367 10.118127 10.364143 10.873710 7.040239 5.080116 3.830422 6.315258 5.226453 5.663909 4.542074 7.211925 1.783878 1.789522 0.000000 6.222857 4.522780 4.987912 4.038761 5.098424 5.005748 6.161802 2.749554 2.750162 5.077224 5.509169 4.066966 7.498903 2.187375 1.096215 3.443841 2.167678 3.918074 3.435539 5.390653 4.329051 6.042387 2.322691 6.081248 6.060063 6.349830 4.540360 7.659389 7.854643 8.264275 0.000000 6.318595 6.337878 6.364546 4.970386 7.250231 4.941614 7.006138 4.057347 2.755738 4.027705 7.409229 2.754371 8.469411 2.189209 3.444969 1.096013 3.919249 2.166638 3.435128 6.835334 7.086175 8.264240 4.563669 4.533378 8.357027 7.676310 2.253799 9.071479 8.887317 8.786829 4.359580 0.000000 8.610783 6.396055 7.417593 6.430107 7.421745 7.313022 8.610139 5.061426 4.701233 7.138205 7.583377 5.891172 9.958474 3.451208 2.172797 3.918558 1.094896 3.438738 2.179357 6.847384 6.619764 8.379083 4.567779 8.052566 8.002640 8.429263 5.998525 10.136544 10.256718 10.720645 2.489593 5.014135 0.000000 8.678054 7.800891 8.406626 7.052630 9.039611 7.266637 9.233204 5.876235 4.702139 6.428695 9.069727 5.068569 10.708649 3.450308 3.917210 2.172276 3.438864 1.094822 2.179188 8.057130 8.677410 10.100909 6.028688 6.950769 9.868386 9.482947 4.511972 11.238429 11.072042 11.128253 5.012895 2.486746 4.345704 0.000000 9.628635 7.832199 8.841325 7.633403 9.121337 8.220418 9.902816 6.266091 5.431456 7.675786 9.150954 6.278644 11.346038 3.942733 3.440332 3.440861 2.181067 2.180611 1.094843 8.066273 8.503752 10.161273 6.040907 8.408857 9.729254 9.806789 5.997165 11.700362 11.662582 11.960992 4.338094 4.336972 2.512904 2.512581 0.000000 6.081668 2.138005 4.563079 4.788058 4.136368 5.753971 5.409099 4.723342 5.681816 6.586436 2.736512 6.519650 6.070677 6.208293 6.424592 6.932784 7.299415 7.748128 7.919431 1.107938 4.587028 4.880030 4.253415 7.461495 3.130583 2.553757 7.390203 6.748179 5.508712 6.807217 6.227999 7.077943 7.728440 8.454233 8.738348 0.000000 6.584466 2.065844 4.911183 4.756756 4.468085 5.897066 6.034539 4.173568 4.976581 6.528124 3.352061 6.090848 6.970433 5.111159 5.071210 5.831320 5.752068 6.429605 6.398102 1.099528 4.495501 5.407351 3.440553 7.514031 3.706224 3.708658 6.861790 7.527907 6.618281 7.783793 4.934719 6.198742 6.094434 7.182524 7.139613 1.803947 0.000000 6.954289 2.135789 5.014540 5.352714 4.110867 6.578097 6.081975 5.090987 6.194027 7.490777 2.732142 7.285201 6.689574 6.526456 6.342816 7.431155 7.092744 8.078278 7.929076 1.107810 4.226300 4.782137 4.295190 8.474200 2.549684 3.122074 8.183493 7.116557 6.137146 7.602684 5.939056 7.822692 7.268022 8.896142 8.661057 1.810828 1.804005 0.000000 C17H18NO2(1+) 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 0 250.18739999999985 AuxInfo=1/0/N:13,20,19,17,18,15,16,12,10,5,11,8,7,14,9,4,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:38OONC3CC3C3C3C3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s3;s4;s8;s6;s2s5;s9s10;s7;s9;s14;s14;s15;s16;s17s18;s2;s5;s5;s8;s10;s11;s11;s12;s13;s13;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5448351 0.2028972 0.1600133 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= 12246 NPrTT= 62602 LenC2= 10789 LenP2D= 34432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.63D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 232 232 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -862.137580109419 -861.732176289237 0.405403820182 -862.294396154599 -0.562219865362 -862.426615482059 -0.132219327460 -862.426276077126 0.000339404933 -862.439563769611 -0.013287692485 -862.440009605286 -0.000445835675 -862.440231077585 -0.000221472299 -862.440260784030 -0.000029706444 -862.440265731487 -0.000004947458 -862.440245670849 0.000020060639 -862.440245714277 -0.000000043428 -862.440246135577 -0.000000421300 -862.440246260003 -0.000000124426 -862.440246284429 -0.000000024426 -862.440246285634 -0.000000001205 -862.440246285677 -0.000000000042 -862.440246285655 0.000000000021 -862.440246286 18 8.582251303272e+02 -4.927744686367e+03 1.737374023507e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729707. 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= 27966 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= 1.17D-14 1.00D-09 XBig12= 8.43D+02 1.52D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.41D+02 2.28D+00. 114 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 6.06D-01 7.16D-02. 114 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.26D-04 1.04D-03. 76 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.73D-08 1.15D-05. 6 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 2.12D-12 7.93D-08. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 9.97D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 540 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.607 -19.139 177.842 -12.113 -28.123 123.693 578.120 -39.844 340.449 -29.701 -91.116 226.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3209.800S Tue Aug 8 23:10:27 2017 -19.01071 -18.89125 -14.25045 -10.19351 -10.11860 -10.10654 -10.10401 -10.08861 -10.06871 -10.05463 -10.05358 -10.04753 -10.04584 -10.04337 -10.02042 -10.00443 -10.00381 -9.99907 -9.99858 -9.99826 -1.22157 -1.07173 -1.05683 -0.93911 -0.88620 -0.86912 -0.86384 -0.83285 -0.81362 -0.77203 -0.77071 -0.76412 -0.73052 -0.71667 -0.71171 -0.67579 -0.65390 -0.64059 -0.62754 -0.61014 -0.60671 -0.58047 -0.57290 -0.56816 -0.54979 -0.54765 -0.53697 -0.53080 -0.52845 -0.52574 -0.51812 -0.51195 -0.50108 -0.49459 -0.49179 -0.48131 -0.47219 -0.47007 -0.46251 -0.45951 -0.45015 -0.44416 -0.42233 -0.40182 -0.39642 -0.39374 -0.37221 -0.36330 -0.33280 -0.32120 -0.31310 -0.23389 -0.18157 -0.16858 -0.13201 -0.11816 -0.09833 -0.07808 -0.07420 -0.05894 -0.05026 -0.03801 -0.03034 -0.02446 -0.01417 -0.00985 -0.00539 -0.00098 0.00451 0.00859 0.01765 0.02969 0.03264 0.03933 0.04494 0.04749 0.05165 0.05722 0.05792 0.06412 0.06806 0.07412 0.07936 0.08539 0.09175 0.09678 0.10121 0.11215 0.11999 0.12207 0.12533 0.13010 0.13835 0.14423 0.14867 0.15196 0.16359 0.17485 0.17920 0.18419 0.19199 0.19232 0.20145 0.20886 0.21219 0.21476 0.22154 0.22231 0.23555 0.23837 0.24050 0.25087 0.25306 0.25905 0.26290 0.26694 0.27316 0.28045 0.28196 0.29121 0.29468 0.29831 0.30215 0.31392 0.31912 0.33296 0.33735 0.34320 0.35104 0.35943 0.37254 0.37988 0.39294 0.39717 0.40642 0.42470 0.44765 0.45848 0.48280 0.49120 0.51512 0.52408 0.52526 0.53319 0.53703 0.55536 0.56548 0.59108 0.60072 0.63231 0.64946 0.65743 0.67271 0.68010 0.71072 0.74504 0.75017 0.76991 0.77711 0.79926 0.81087 0.82654 0.83760 0.84463 0.85491 0.86322 0.87051 0.88172 0.89310 0.90123 0.91088 0.92473 0.93497 0.94172 0.95818 0.97103 0.99023 0.99374 1.01276 1.02644 1.04299 1.07454 1.08214 1.09108 1.09728 1.10841 1.14199 1.16514 1.17633 1.22525 1.26021 1.33175 1.38702 1.39805 1.57760 1.58435 22.15929 22.23896 22.31862 22.34648 22.40341 22.42192 22.44044 22.45479 22.46174 22.46624 22.48999 22.51972 22.57992 22.58344 22.59684 22.64783 22.68632 31.32987 41.34048 41.38895 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 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 H -0.182690 -0.295472 -0.197482 0.291958 -0.423090 0.151848 0.393883 -0.472793 0.412627 -0.339614 -0.213462 -0.367785 -0.756476 0.323488 -0.379260 -0.378566 -0.232811 -0.227257 -0.224146 -0.486577 0.279080 0.249012 0.311380 0.282452 0.232684 0.205278 0.274339 0.282708 0.270846 0.301860 0.236116 0.239850 0.243221 0.245353 0.250468 0.221226 0.250761 0.227044 1.00000 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 O O N C C C C C C C C C C C C C C C C C -0.182690 -0.295472 -0.197482 0.291958 0.105002 0.151848 0.393883 -0.161412 0.412627 -0.057162 0.224500 -0.093446 0.098938 0.323488 -0.143145 -0.138716 0.010411 0.018096 0.026322 0.212454 1.00000 3.27189700e+00 4.36613345e-01 -1.75762446e-01 3.20606602e+02 -1.91391889e+01 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