Gaussian 09 GINC-KIMIK2020 CBGUSER 000266845 EM64L-G09RevD.01 3-Mar-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 254.17609999999985 0 1 AuxInfo=1/0/N:13,20,19,17,18,15,16,9,8,6,10,5,14,12,11,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:37OOO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s5;s6;s7;s1s8;s2s9s11;s6;s4s10;s10;s14;s15;s16s17;s1;s2;s8;s9;s13;s13;s13;s15;s16;s17;s18;s4;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23488.inp" -scrdir="/scratch/" chk=000266845.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 000266845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 13 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 11 19 12 20 7 14 30 31 6 7 8 9 13 10 11 21 12 22 14 15 12 23 24 25 16 17 26 18 27 18 28 29 32 33 34 35 36 37 1.3889 1.4481 1.3705 1.4512 1.2255 1.3797 1.0235 1.003 1.4036 1.4975 1.4058 1.4048 1.4916 1.4718 1.3903 1.0896 1.3989 1.0898 1.426 1.4127 1.4254 1.0972 1.0995 1.1052 1.4299 1.3845 1.0946 1.3798 1.0857 1.4111 1.0856 1.0915 1.0939 1.0938 1.0971 1.0957 1.0958 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 14 14 30 6 6 7 5 5 9 3 3 5 5 5 11 6 6 12 7 7 14 1 1 8 2 2 9 6 6 6 23 23 24 4 4 10 10 10 17 14 14 18 15 15 18 16 16 17 1 1 1 32 32 33 2 2 2 35 35 36 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 19 19 19 20 20 20 20 20 20 19 20 30 31 31 7 8 8 9 13 13 5 10 10 11 21 21 12 22 22 14 15 15 8 12 12 9 11 11 23 24 25 24 25 25 10 16 16 17 26 26 18 27 27 18 28 28 17 29 29 32 33 34 33 34 34 35 36 37 36 37 37 116.8561 118.37 120.2625 120.9094 117.1146 120.8982 120.7202 118.3399 119.1696 120.9219 119.9058 119.7605 122.052 118.1862 120.1279 119.0604 120.8115 120.6033 120.7778 118.6159 121.2913 120.5743 118.1184 124.825 115.5028 119.6553 112.8181 127.47 119.708 112.9572 111.3727 110.9677 107.3035 106.9335 106.9983 121.491 118.7444 119.7393 121.7994 118.8652 119.3337 119.9479 119.5619 120.4902 119.6204 120.6543 119.7248 120.7665 120.0425 119.1906 110.1911 110.6588 101.6919 111.8714 110.9219 111.0703 101.7809 109.9996 110.0076 111.8115 111.8798 110.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 11 20 20 12 12 12 30 30 31 31 7 7 8 8 6 6 8 8 6 6 7 7 5 5 13 13 5 5 5 9 9 9 3 3 5 5 5 5 21 21 6 6 22 22 7 7 15 15 7 7 14 14 1 1 8 8 4 4 10 10 10 10 26 26 14 14 27 27 15 15 28 28 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 11 19 19 19 12 12 20 20 20 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 12 32 33 34 9 11 35 36 37 10 16 10 16 9 13 9 13 3 10 3 10 11 21 11 21 12 22 12 22 23 24 25 23 24 25 14 15 14 15 1 12 1 12 2 11 2 11 4 16 4 16 17 26 17 26 2 9 2 9 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 29 -14.5252 166.9768 67.7459 -56.5075 -174.567 177.9327 -2.7987 179.9649 61.2915 -61.2797 8.6845 -173.151 173.3418 -8.4937 178.8824 -1.7203 1.2713 -179.3314 -62.221 118.1764 115.4457 -64.1569 -0.2941 179.591 -177.9651 1.92 -1.3291 179.3102 179.2674 -0.0933 167.7743 -71.3856 47.7032 -12.8328 108.0072 -132.9039 -10.1937 168.3261 169.3992 -12.081 -179.0697 -0.6297 1.0472 179.4872 179.7514 0.4198 -0.8743 179.7941 -2.2437 179.6097 179.2012 1.0546 -179.4282 0.0906 -0.8623 178.6565 -0.074 179.1498 -178.6552 0.5686 -178.7568 1.2438 -0.5593 179.4413 0.1518 179.8778 -179.3648 0.3612 -0.1698 -179.922 179.8297 0.0775 0.3804 -179.8654 -179.3482 0.4061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 186 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61197 LenC2= 10576 LenP2D= 33966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.30D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00122 0.00346 0.00430 0.00563 0.01407 0.01503 0.01527 0.01666 0.01730 0.01825 0.01859 0.01914 0.01973 0.01987 0.01999 0.02037 0.02058 0.02077 0.02082 0.02102 0.02118 0.02145 0.02218 0.02232 0.02899 0.04008 0.06006 0.07131 0.07280 0.09955 0.10049 0.10588 0.10738 0.13658 0.15616 0.15828 0.15948 0.15994 0.15996 0.15999 0.16000 0.16006 0.16015 0.16021 0.16040 0.16079 0.16089 0.16126 0.16306 0.16456 0.22015 0.22333 0.22792 0.23417 0.23909 0.24201 0.24707 0.24885 0.24920 0.25005 0.25875 0.27883 0.29520 0.30436 0.32275 0.33146 0.33594 0.33708 0.33827 0.34007 0.34081 0.34143 0.34188 0.34314 0.34374 0.34484 0.34647 0.34825 0.35055 0.35177 0.35323 0.35546 0.37413 0.38422 0.38763 0.39179 0.39628 0.41942 0.42640 0.43022 0.43548 0.44432 0.44972 0.45241 0.46646 0.46987 0.47292 0.48790 0.48888 0.49843 0.50296 0.71653 0.73287 0.80906 RFO step: Lambda=-8.16579273D-09. 1 2 0.00045004 0.00000030 0.00000015 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.66314 2.76872 2.64779 2.79294 2.44079 2.60278 1.94970 1.92242 2.69786 2.84252 2.68629 2.67044 2.87009 2.79868 2.66455 2.06658 2.66925 2.06936 2.74407 2.70148 2.70056 2.08529 2.08772 2.08562 2.70665 2.65010 2.06792 2.64642 2.07308 2.68941 2.06809 2.07170 2.09239 2.09249 2.07878 2.08002 2.08034 2.09175 2.04762 2.07929 2.03673 2.10313 2.14192 2.11380 2.08917 2.07709 2.05542 2.14227 2.08550 2.06383 2.11282 2.10620 2.12631 2.06631 2.09046 2.14712 2.09876 2.03727 2.10178 2.11821 2.06270 2.16360 2.04525 2.07401 2.02237 2.18456 2.07409 1.93141 1.95206 1.93302 1.89055 1.89992 1.85438 2.11158 2.09774 2.07386 2.13190 2.06386 2.08711 2.11169 2.07299 2.09827 2.07831 2.10351 2.10131 2.10590 2.08464 2.09248 1.94168 1.94467 1.83430 1.91216 1.91497 1.91466 1.82441 1.94085 1.92539 1.93752 1.91737 1.91666 0.00853 -3.10515 1.04401 -1.09534 3.11533 2.41238 -0.80098 -3.03994 1.15132 -0.97969 0.09458 -3.04726 -3.10256 0.03879 3.06611 -0.07835 0.01013 -3.13433 -0.78020 2.38896 2.27636 -0.83767 -0.00075 3.12535 -3.05853 0.06757 -0.02287 3.12750 3.12149 -0.01132 -2.91967 -0.81008 1.25485 0.21901 2.32860 -1.88965 -0.20981 2.89703 2.90344 -0.27290 -3.11025 0.00300 0.04704 -3.12289 3.09997 0.02535 -0.05011 -3.12473 0.03542 -3.10593 -3.07251 0.06933 3.13103 -0.03777 -0.04457 3.06982 0.03260 3.10048 -3.08256 -0.01469 3.09494 -0.02322 -0.04689 3.11813 -0.00494 3.12592 -3.11897 0.01189 -0.00320 -3.12560 3.11463 -0.00777 0.02968 -3.13119 -3.10119 0.02112 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00005 -0.00026 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00007 -0.00007 0.00006 -0.00005 -0.00001 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00006 0.00002 0.00015 -0.00018 0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00005 0.00000 -0.00002 0.00002 0.00004 -0.00047 -0.00032 0.00049 0.00050 0.00048 -0.00122 -0.00131 0.00071 0.00076 0.00074 0.00012 0.00018 0.00003 0.00008 0.00008 -0.00001 -0.00006 -0.00014 0.00021 0.00008 0.00035 0.00021 0.00012 0.00011 -0.00001 -0.00002 -0.00003 -0.00003 0.00005 0.00005 0.00027 0.00029 0.00029 0.00019 0.00020 0.00020 -0.00029 -0.00031 -0.00015 -0.00017 0.00006 -0.00009 0.00007 -0.00008 -0.00003 0.00006 -0.00003 0.00006 0.00007 0.00002 0.00009 0.00004 -0.00001 -0.00001 -0.00004 -0.00004 -0.00006 -0.00014 0.00008 0.00000 -0.00007 -0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00003 0.00001 2.66310 2.76874 2.64781 2.79298 2.44075 2.60280 1.94969 1.92242 2.69788 2.84251 2.68633 2.67047 2.87010 2.79870 2.66451 2.06658 2.66921 2.06936 2.74407 2.70145 2.70056 2.08529 2.08770 2.08561 2.70663 2.65011 2.06793 2.64644 2.07308 2.68939 2.06808 2.07169 2.09238 2.09249 2.07878 2.08002 2.08036 2.09174 2.04757 2.07904 2.03674 2.10312 2.14191 2.11384 2.08918 2.07707 2.05542 2.14234 2.08542 2.06389 2.11277 2.10619 2.12628 2.06631 2.09049 2.14709 2.09876 2.03731 2.10178 2.11820 2.06271 2.16363 2.04519 2.07403 2.02252 2.18438 2.07412 1.93139 1.95207 1.93301 1.89057 1.89993 1.85438 2.11159 2.09774 2.07385 2.13190 2.06388 2.08709 2.11169 2.07300 2.09825 2.07830 2.10349 2.10134 2.10590 2.08461 2.09251 1.94167 1.94465 1.83431 1.91216 1.91497 1.91468 1.82442 1.94080 1.92538 1.93750 1.91739 1.91670 0.00807 -3.10547 1.04449 -1.09485 3.11581 2.41116 -0.80229 -3.03923 1.15208 -0.97895 0.09471 -3.04708 -3.10253 0.03887 3.06618 -0.07836 0.01007 -3.13447 -0.77998 2.38904 2.27671 -0.83746 -0.00063 3.12547 -3.05854 0.06755 -0.02290 3.12747 3.12154 -0.01127 -2.91940 -0.80979 1.25514 0.21920 2.32881 -1.88945 -0.21009 2.89672 2.90330 -0.27308 -3.11019 0.00291 0.04711 -3.12298 3.09995 0.02541 -0.05014 -3.12467 0.03548 -3.10591 -3.07241 0.06937 3.13102 -0.03779 -0.04460 3.06978 0.03255 3.10034 -3.08248 -0.01469 3.09488 -0.02326 -0.04691 3.11814 -0.00493 3.12591 -3.11896 0.01188 -0.00321 -3.12559 3.11458 -0.00779 0.02970 -3.13120 -3.10116 0.02113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.002246 0.000450 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.509586e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 13 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 11 19 12 20 7 14 30 31 6 7 8 9 13 10 11 21 12 22 14 15 12 23 24 25 16 17 26 18 27 18 28 29 32 33 34 35 36 37 1.4093 1.4651 1.4012 1.478 1.2916 1.3773 1.0317 1.0173 1.4276 1.5042 1.4215 1.4131 1.5188 1.481 1.41 1.0936 1.4125 1.0951 1.4521 1.4296 1.4291 1.1035 1.1048 1.1037 1.4323 1.4024 1.0943 1.4004 1.097 1.4232 1.0944 1.0963 1.1072 1.1073 1.1 1.1007 1.1009 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 14 14 30 6 6 7 5 5 9 3 3 5 5 5 11 6 6 12 7 7 14 1 1 8 2 2 9 6 6 6 23 23 24 4 4 10 10 10 17 14 14 18 15 15 18 16 16 17 1 1 1 32 32 33 2 2 2 35 35 36 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 19 19 19 20 20 20 20 20 20 19 20 30 31 31 7 8 8 9 13 13 5 10 10 11 21 21 12 22 22 14 15 15 8 12 12 9 11 11 23 24 25 24 25 25 10 16 16 17 26 26 18 27 27 18 28 28 17 29 29 32 33 34 33 34 34 35 36 37 36 37 37 117.3202 119.1348 116.6961 120.5002 122.7227 121.1119 119.7008 119.0087 117.7668 122.7429 119.4901 118.2488 121.0558 120.6761 121.8284 118.3911 119.7746 123.0209 120.2503 116.727 120.423 121.3642 118.1839 123.9651 117.184 118.8321 115.8733 125.166 118.8368 110.6616 111.8448 110.7537 108.3205 108.8576 106.2482 120.9848 120.1916 118.8235 122.1489 118.2504 119.5826 120.9909 118.7733 120.2221 119.0785 120.5224 120.3962 120.6593 119.441 119.8906 111.2501 111.4214 105.0978 109.5584 109.7196 109.7018 104.5309 111.2025 110.3165 111.012 109.8573 109.8167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 11 11 11 20 20 12 12 12 30 30 31 31 7 7 8 8 6 6 8 8 6 6 7 7 5 5 13 13 5 5 5 9 9 9 3 3 5 5 5 5 21 21 6 6 22 22 7 7 15 15 7 7 14 14 1 1 8 8 4 4 10 10 10 10 26 26 14 14 27 27 15 15 28 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 11 11 19 19 19 12 12 20 20 20 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 12 32 33 34 9 11 35 36 37 10 16 10 16 9 13 9 13 3 10 3 10 11 21 11 21 12 22 12 22 23 24 25 23 24 25 14 15 14 15 1 12 1 12 2 11 2 11 4 16 4 16 17 26 17 26 2 9 2 9 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 0.4889 -177.9118 59.8171 -62.7586 178.4952 138.2191 -45.8929 -174.1759 65.966 -56.1323 5.4192 -174.595 -177.7635 2.2223 175.6749 -4.4891 0.5803 -179.5836 -44.702 136.8771 130.4259 -47.9951 -0.0428 179.0695 -175.2407 3.8716 -1.3101 179.1927 178.8483 -0.6489 -167.2849 -46.4142 71.8976 12.5485 133.4191 -108.269 -12.0212 165.9875 166.3551 -15.6362 -178.2044 0.1717 2.6953 -178.9286 177.6152 1.4522 -2.871 -179.0341 2.0293 -177.9566 -176.0416 3.9724 179.3946 -2.1643 -2.5535 175.8876 1.868 177.6442 -176.6179 -0.8417 177.3271 -1.3305 -2.6868 178.6555 -0.2828 179.1019 -178.7038 0.681 -0.1833 -179.0837 178.455 -0.4454 1.7004 -179.4041 -177.6852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 AuxInfo=1/0/N:13,20,19,17,18,15,16,9,8,6,10,5,14,12,11,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:37OOO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s5;s6;s7;s1s8;s2s9s11;s6;s4s10;s10;s14;s15;s16s17;s1;s2;s8;s9;s13;s13;s13;s15;s16;s17;s18;s4;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.861996 0.000000 5.787586 6.339742 0.000000 7.413408 8.542832 2.657332 0.000000 3.727896 4.164184 2.359321 4.391654 0.000000 4.206246 3.621047 3.062295 5.374594 1.403576 0.000000 4.956583 5.661240 1.225527 2.912686 1.497511 2.524133 0.000000 2.463187 3.735759 3.388883 5.068499 1.405819 2.441788 2.493506 0.000000 3.670697 2.307006 4.379876 6.705609 2.421915 1.404833 3.804193 2.806632 0.000000 5.479892 6.510380 2.362736 2.447969 2.547705 3.618995 1.471793 3.161376 4.811733 0.000000 1.388879 2.507424 4.602953 6.452678 2.423070 2.820669 3.777886 1.390286 2.442382 4.475547 0.000000 2.380270 1.370526 5.012433 7.173054 2.801322 2.435450 4.298239 2.434314 1.398896 5.168364 1.425446 0.000000 5.697382 4.810297 3.091660 5.348389 2.519257 1.491626 2.939326 3.812169 2.507593 3.988658 4.312264 3.797180 0.000000 6.722377 7.908510 2.875439 1.379674 3.861923 4.911417 2.525862 4.438557 6.172766 1.426038 5.798190 6.555298 5.058190 0.000000 5.164011 6.223452 3.619761 3.711917 2.911794 3.857693 2.505418 3.211478 4.793148 1.412707 4.296084 4.986500 4.415385 2.434799 0.000000 7.511364 8.853921 4.298643 2.417747 5.011493 6.055513 3.828173 5.423681 7.242934 2.470048 6.721001 7.541240 6.220119 1.429886 2.801239 0.000000 6.137502 7.362293 4.796942 4.194665 4.291719 5.205296 3.785417 4.450296 6.079658 2.444129 5.454248 6.199191 5.676828 2.815563 1.384473 2.426293 0.000000 7.250815 8.608160 5.062099 3.677639 5.169374 6.163887 4.298113 5.417466 7.192852 2.826438 6.567008 7.380501 6.466871 2.432749 2.416403 1.379800 1.411069 0.000000 1.448140 4.290096 5.950534 7.190760 4.257835 5.088586 5.167284 2.857570 4.850182 5.513163 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0.000000 7.423320 9.026482 4.324404 2.435712 5.065368 6.263179 3.843909 5.372696 7.439925 2.483044 6.730338 7.674133 6.589734 1.432297 2.819168 0.000000 5.993977 7.652087 4.885205 4.240071 4.407493 5.568872 3.833321 4.363497 6.446417 2.478678 5.472273 6.444408 6.231011 2.863646 1.402370 2.453419 0.000000 7.114118 8.853167 5.125965 3.716681 5.261228 6.472921 4.335882 5.342063 7.499228 2.854945 6.575270 7.580886 6.970700 2.465417 2.435577 1.400427 1.423175 0.000000 1.465144 4.345733 6.217467 7.230688 4.293588 5.158140 5.188006 2.872543 4.900524 5.284079 2.455201 3.754438 6.654678 6.378536 4.801269 6.871465 5.472796 6.477324 0.000000 2.886898 1.477959 7.306000 9.406394 5.201449 4.874467 6.658680 4.458530 3.636007 7.542472 3.098051 2.482747 6.129138 8.877016 7.376076 9.821893 8.497426 9.655110 4.248622 0.000000 2.749656 4.671864 3.768526 4.786154 2.166799 3.444652 2.695316 1.093588 3.883818 2.841535 2.171532 3.438906 4.749920 3.996170 2.759273 4.755093 3.800183 4.675643 2.533256 5.181736 0.000000 4.562016 2.532870 5.074860 7.548360 3.434639 2.180658 4.726364 3.884860 1.095060 5.910069 3.420884 2.141409 2.738437 7.221249 6.064471 8.384458 7.400534 8.460120 5.851691 3.818937 4.978406 0.000000 6.233437 4.825399 4.048952 6.469803 3.480087 2.169590 4.103354 4.627327 2.622875 5.316513 4.868338 4.032960 1.103487 6.379930 5.786703 7.616518 7.104923 7.924342 7.253044 6.110040 5.591997 2.370816 0.000000 6.317842 5.690312 2.855264 4.933212 2.845448 2.185387 2.876879 4.210368 3.345417 3.871275 4.928511 4.578370 1.104772 4.801337 4.450403 5.989647 5.689293 6.359334 7.029516 6.968277 4.942407 3.624607 1.790143 0.000000 6.287558 5.507296 2.619339 5.134742 2.988356 2.170883 3.135381 4.291262 3.187913 4.509939 4.895718 4.441570 1.103661 5.334706 5.379119 6.702517 6.715586 7.284557 7.080187 6.573394 5.075426 3.383267 1.795280 1.766608 0.000000 4.326500 5.558728 4.000691 4.624817 2.635007 3.639794 2.735236 2.596731 4.349697 2.173025 3.568441 4.360157 4.529428 3.458788 1.094298 3.913053 2.163178 3.429105 4.269359 6.524092 2.494058 5.292138 5.299451 4.204500 5.186613 0.000000 8.422273 10.060685 4.994252 2.662972 6.034645 7.210493 4.724188 6.374135 8.430057 3.473749 7.746416 8.696079 7.434699 2.183481 3.916152 1.097026 3.448322 2.170546 7.810468 10.825991 5.726402 9.361190 8.473833 6.809987 7.444169 5.009918 0.000000 6.084831 7.787700 5.840629 5.333468 5.039349 6.119193 4.710275 4.822944 6.829382 3.468121 5.732125 6.700702 6.863896 3.957584 2.173299 3.443310 1.094385 2.190713 5.521989 8.619431 4.285550 7.753973 7.644463 6.334401 7.465286 2.498453 4.350309 0.000000 7.934653 9.786768 6.201133 4.594537 6.329152 7.537497 5.432124 6.330254 8.527712 3.951218 7.508164 8.553050 8.034588 3.453751 3.429772 2.161555 2.186856 1.096294 7.185850 10.558660 5.609296 9.486833 8.968093 7.388217 8.365566 4.336408 2.491498 2.523328 0.000000 7.238568 8.100377 1.803636 1.031735 3.934779 4.745186 2.490185 4.826318 6.089727 2.610465 6.167366 6.714637 4.634970 2.058727 4.022027 3.348710 4.799337 4.518771 7.172410 8.906573 4.684055 6.866033 5.705936 4.281289 4.243720 4.728302 3.684738 5.876899 5.474100 0.000000 8.392582 9.614872 3.557628 1.017303 5.411084 6.384111 3.929194 6.084243 7.714430 3.387449 7.481950 8.215451 6.331839 2.086685 4.556707 2.639134 4.828964 4.032287 8.055178 10.372802 5.677055 8.546812 7.396068 5.840596 6.011065 5.512021 2.427349 5.906044 4.734188 1.798372 0.000000 2.132742 4.822834 6.072450 6.840051 4.177985 5.165102 4.919329 2.839769 5.086871 4.747892 2.765838 4.096893 6.604708 5.832862 4.030302 6.167385 4.542656 5.611011 1.107243 4.995410 2.329562 6.077362 7.248463 6.809723 7.118202 3.506429 7.133338 4.484327 6.262473 6.901884 7.650069 0.000000 2.134903 4.874686 5.831687 6.719658 4.233382 5.227963 4.933466 2.875953 5.147126 5.063764 2.789402 4.134194 6.672497 6.004837 4.836565 6.550762 5.531762 6.342820 1.107301 4.707374 2.331765 6.143130 7.374064 7.070169 6.933281 4.516519 7.409606 5.760764 7.079077 6.654954 7.489239 1.809140 0.000000 2.048498 4.774543 7.309566 8.276283 5.364520 6.146311 6.288025 3.945719 5.737201 6.346808 3.332721 4.470386 7.657722 7.406067 5.784613 7.809986 6.329522 7.331345 1.100043 4.404724 3.627027 6.608703 8.191203 8.064468 8.099355 5.233359 8.724165 6.254280 7.950036 8.244419 9.072071 1.805005 1.804854 0.000000 3.873328 2.052372 8.260663 10.429823 6.154742 5.676843 7.635599 5.488073 4.338535 8.536722 4.119584 3.341149 6.818183 9.896379 8.325238 10.839845 9.433604 10.634898 5.208882 1.100699 6.240043 4.278657 6.642687 7.674088 7.297305 7.421804 11.858259 9.496642 11.526739 9.906871 11.406621 5.924709 5.736818 5.238715 0.000000 2.258132 2.138496 7.517883 9.394136 5.336928 5.286111 6.743427 4.341144 4.189352 7.447210 2.958997 2.841277 6.669256 8.760748 7.149160 9.584613 8.152166 9.317081 3.459393 1.100870 4.872287 4.579863 6.779588 7.415052 7.142537 6.310541 10.587798 8.195974 10.156258 9.000024 10.337932 4.256591 4.021461 3.432876 1.814501 0.000000 3.244230 2.132049 7.058115 9.207943 5.189693 4.870353 6.569156 4.524319 3.742774 7.569999 3.314502 2.762912 6.064162 8.823823 7.600038 9.854074 8.780587 9.833902 4.501180 1.106906 5.227818 3.936146 6.100778 6.990300 6.325913 6.855666 10.806806 9.024809 10.776691 8.642254 10.145577 5.360214 4.704392 4.727364 1.806789 1.806480 0.000000 0.5894665 0.1991066 0.1635486 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= 231 231 231 231 232 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61197 LenC2= 10532 LenP2D= 33729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.37D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 37 MxSgA2= 37. 1 Closed 1 0 1 -898.805347099979 -898.868501472507 -0.063154372528 -899.043114732386 -0.174613259879 -898.004357274639 1.038757457747 -899.012759911499 -1.008402636860 -899.132662331730 -0.119902420231 -899.135075374884 -0.002413043154 -899.135390633020 -0.000315258136 -899.135450260689 -0.000059627668 -899.135454898961 -0.000004638273 -899.135522831339 -0.000067932378 -899.135522847821 -0.000000016482 -899.135523073801 -0.000000225979 -899.135523228197 -0.000000154396 -899.135523244374 -0.000000016177 -899.135523245022 -0.000000000648 -899.135523245049 -0.000000000027 -899.135523245048 0.000000000002 -899.135523245 18 8.958290201129e+02 -5.119500495267e+03 1.813886149139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.34316449e-01 1.22823781e+00 -4.57183153e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000405295 0.006795675 -0.004601520 0.006877209 -0.001510224 0.003422026 -0.023035482 -0.062566894 -0.046470694 0.005679126 -0.009135045 -0.000956545 -0.004670811 0.004172017 -0.002136111 0.006496446 -0.006389869 0.002650593 0.018499428 0.051401336 0.036936600 -0.005960206 0.001164312 -0.001398068 -0.009949479 -0.001086954 -0.003438532 0.004075294 0.001496681 0.000021235 0.010701915 -0.006879197 0.008000673 -0.010055095 -0.006736934 0.003418429 -0.009949052 -0.014157969 -0.000292120 -0.013425229 -0.002857724 -0.010436445 0.012440380 -0.000669586 0.004173641 0.001715698 -0.009468706 -0.007114236 -0.001569237 0.008799146 0.007427384 -0.002323815 0.011343483 0.008825389 0.011177237 0.004432829 0.004714185 0.014970320 -0.002486066 0.008005824 -0.001095378 0.002407048 -0.001469171 0.002130097 -0.001039337 0.001237701 0.004331217 -0.000732614 0.002244738 -0.004120693 0.000688496 0.003752888 -0.000110566 0.000627344 0.001256875 -0.000035576 -0.000733158 -0.000532016 -0.006503530 -0.000514317 -0.003412434 0.002135820 0.003698115 0.004468599 -0.002717504 0.002087914 0.000656830 0.006072462 0.002010202 0.004169493 -0.013883980 0.005121577 -0.002984272 -0.006952013 0.005963648 -0.001629742 -0.003842061 -0.001937844 -0.007667646 -0.002582461 0.005818405 -0.006094826 0.006986224 0.003904193 -0.000963509 0.004251063 0.003871924 -0.000608803 0.004647528 0.003098092 -0.003176414 0.062566894 0.011411347 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -899.155100934497 -899.155124161165 -0.000023226668 -899.155123838025 0.000000323140 -899.155124253764 -0.000000415739 -899.155124272416 -0.000000018653 -899.155124278025 -0.000000005609 -899.155124278525 -0.000000000500 -899.155124278593 -0.000000000067 -899.155124278599 -0.000000000006 -899.155124279 9 8.947295372790e+02 -5.077106505978e+03 1.793338622552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 -18.797888 -18.780654 -18.743755 -14.004332 -9.980285 -9.965797 -9.962470 -9.961701 -9.955737 -9.934670 -9.914639 -9.914539 -9.914004 -9.911032 -9.909884 -9.909818 -9.906394 -9.900185 -9.898362 -9.877852 -0.974974 -0.950392 -0.934248 -0.844106 -0.780479 -0.764717 -0.705613 -0.699839 -0.680283 -0.662745 -0.655707 -0.624543 -0.607905 -0.576615 -0.559602 -0.551965 -0.528284 -0.503819 -0.480607 -0.476524 -0.454054 -0.450089 -0.445308 -0.422920 -0.418199 -0.401924 -0.398472 -0.397277 -0.395132 -0.384718 -0.382228 -0.378004 -0.363037 -0.358281 -0.355434 -0.342497 -0.333636 -0.327134 -0.322172 -0.318335 -0.311430 -0.305130 -0.297546 -0.283709 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213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 -18.79789 -18.78065 -18.74376 -14.00433 -9.98028 -9.96580 -9.96247 -9.96170 -9.95574 -9.93467 -9.91464 -9.91454 -9.91400 -9.91103 -9.90988 -9.90982 -9.90639 -9.90019 -9.89836 -9.87785 -0.97497 -0.95039 -0.93425 -0.84411 -0.78048 -0.76472 -0.70561 -0.69984 -0.68028 -0.66275 -0.65571 -0.62454 -0.60790 -0.57662 -0.55960 -0.55196 -0.52828 -0.50382 -0.48061 -0.47652 -0.45405 -0.45009 -0.44531 -0.42292 -0.41820 -0.40192 -0.39847 -0.39728 -0.39513 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1.13232 0.85942 0.94203 0.90424 0.96700 1.31661 1.14693 0.17570 0.45231 0.38601 1.13250 0.85922 0.96397 0.89792 1.29194 1.07617 1.00675 0.43437 0.28548 0.35868 1.15908 0.83129 0.81883 0.76928 1.02748 1.02449 1.09273 0.27673 0.27276 0.40216 1.17431 0.81378 0.74475 0.49142 0.88935 0.89658 0.82931 -0.07166 -0.09545 0.11486 1.17441 0.81387 0.75395 0.42865 0.90229 0.87558 0.79337 -0.11002 -0.08369 0.10506 1.17458 0.81366 0.78114 0.41258 0.91809 0.83893 0.72022 0.04103 0.06328 0.18779 1.17429 0.81390 0.74354 0.56634 0.90310 0.90950 0.82923 0.11035 0.18589 0.26863 1.17435 0.81397 0.74865 0.56904 0.91864 0.88742 0.82269 0.14352 0.22763 0.25583 1.17427 0.81391 0.74164 0.46383 0.87703 0.88958 0.86247 -0.07746 0.00316 0.08775 1.17439 0.81392 0.76523 0.33379 0.90632 0.78529 0.85773 0.01218 -0.02204 0.15401 1.17442 0.81394 0.76792 0.34770 0.77303 0.92428 0.84161 -0.01729 0.03340 0.14513 1.17418 0.81429 0.72292 0.73328 0.92678 0.88106 0.92718 0.21955 0.18731 0.22724 1.17445 0.81388 0.76650 0.36795 0.90816 0.85304 0.78607 -0.06437 -0.00716 0.11202 1.17441 0.81393 0.75538 0.56852 0.91941 0.86967 0.81370 0.18299 0.06909 0.16940 1.17432 0.81411 0.74466 0.54499 0.89809 0.88270 0.85363 0.16785 0.12015 0.21796 1.17435 0.81419 0.74698 0.52851 0.88381 0.89530 0.84639 0.02781 0.16586 0.21097 1.17445 0.81410 0.75924 0.53078 0.89806 0.88909 0.80434 0.07973 0.12579 0.12969 1.17435 0.81430 0.74820 0.68897 0.91590 0.80171 0.91569 0.18528 0.12748 0.16589 1.17437 0.81432 0.74953 0.68644 0.82256 0.95944 0.84499 0.13344 0.18773 0.14286 0.51510 0.20541 0.51194 0.22837 0.51296 0.26873 0.50842 0.26443 0.50531 0.23239 0.51521 0.21764 0.51472 0.26623 0.51577 0.25476 0.51605 0.25829 0.46237 0.15846 0.49637 0.20568 0.51127 0.26086 0.51172 0.26352 0.51312 0.24419 0.51426 0.25674 0.50934 0.23145 0.51263 0.27424 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.285851 -0.282560 -0.306995 -0.674839 0.212742 0.346539 0.048714 -0.504764 -0.561735 0.163798 0.219190 0.195883 -0.813793 0.289455 -0.336508 -0.418443 -0.294173 -0.205272 -0.537772 -0.515687 0.279492 0.259692 0.218303 0.227152 0.262304 0.267153 0.219053 0.229469 0.225665 0.379171 0.297954 0.227867 0.224763 0.242690 0.229000 0.259214 0.213128 0.00000 -4.23301257e-01 1.16133509e+00 -7.43714709e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0759 2.9518 -1.8903 3.6666 -98.5815 -110.2558 -118.3612 0.8494 -1.1900 -2.4313 10.4846 -1.1897 -9.2950 0.8494 -1.1900 -2.4313 -64.4167 57.9600 -70.4942 1.5139 21.2220 -90.3534 -19.8039 9.9391 -10.1021 -18.6509 -5228.7703 -1934.6511 -611.5458 218.1901 -71.0782 208.4431 86.2465 -179.7135 113.1051 -1279.1737 -1138.0582 -408.1566 82.9134 -87.3258 95.1746 0 -899.1551243 5.84E-9 7.584E-6 7.7950794,-0.8844821,-6.9105974,0.6314834,-0.8847046,-1.8076459 C01 [X(C16H17N1O3)] -0.4233013 1.1613351 -0.7437147 @ -0.000001209 -0.000001253 0.000009823 0.000010443 0.000008764 0.000021010 -0.000000470 0.000015573 0.000012943 -0.000006418 -0.000003043 -0.000011870 -0.000006412 -0.000018758 0.000004839 -0.000010238 0.000006615 -0.000011914 0.000004364 0.000002209 -0.000021206 0.000018793 0.000020007 0.000002164 0.000014714 0.000001313 0.000005949 0.000005758 -0.000004929 0.000005930 -0.000013750 0.000002628 -0.000010983 -0.000011255 -0.000010996 -0.000006873 0.000000535 -0.000005544 0.000005811 -0.000007071 0.000007933 -0.000003064 -0.000002775 -0.000017308 -0.000010486 0.000002460 -0.000013441 -0.000007256 -0.000013075 0.000006643 -0.000002147 0.000009431 0.000002497 0.000006209 -0.000010098 0.000000855 0.000000264 -0.000002604 -0.000007630 -0.000016463 -0.000000868 0.000000341 0.000001971 -0.000001895 0.000002276 0.000000537 0.000002515 -0.000000004 0.000000915 0.000004766 -0.000000554 -0.000001267 0.000004839 0.000003773 0.000002068 0.000000245 0.000001519 0.000003032 0.000000524 -0.000000215 -0.000000050 0.000000919 -0.000004639 -0.000001839 -0.000004173 -0.000004855 -0.000004795 0.000006103 -0.000005010 0.000001555 0.000004123 -0.000001193 0.000002004 0.000002401 0.000000015 -0.000000288 0.000001469 -0.000000800 0.000003976 -0.000000202 0.000000929 0.000001044 -0.000002087 0.000003990 0.000004251 0.000001543 0.000005990 0.000005967 -0.000001344 0.000006301 0.000008240 254.17609999999985 AuxInfo=1/0/N:13,20,19,17,18,15,16,9,8,6,10,5,14,12,11,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:37OOO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s5;s6;s7;s1s8;s2s9s11;s6;s4s10;s10;s14;s15;s16s17;s1;s2;s8;s9;s13;s13;s13;s15;s16;s17;s18;s4;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000266845 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:13,20,19,17,18,15,16,9,8,6,10,5,14,12,11,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:37OOO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s5;s6;s7;s1s8;s2s9s11;s6;s4s10;s10;s14;s15;s16s17;s1;s2;s8;s9;s13;s13;s13;s15;s16;s17;s18;s4;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12970.inp" -scrdir="/scratch/" chk=000266845-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000037 0.036457 0.007605 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.719056e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1489.8832050890 234 548 234 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:13,20,19,17,18,15,16,9,8,6,10,5,14,12,11,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:37OOO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s5;s6;s7;s1s8;s2s9s11;s6;s4s10;s10;s14;s15;s16s17;s1;s2;s8;s9;s13;s13;s13;s15;s16;s17;s18;s4;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882185 0.000000 5.971317 6.427638 0.000000 7.476877 8.614919 2.623679 0.000000 3.785742 4.244894 2.402074 4.399221 0.000000 4.280474 3.712792 2.992045 5.379329 1.427646 0.000000 5.009450 5.747242 1.291610 2.913032 1.504197 2.553432 0.000000 2.488882 3.763754 3.541449 5.118882 1.421525 2.463728 2.521349 0.000000 3.713185 2.384474 4.331793 6.705881 2.432053 1.413135 3.825124 2.790384 0.000000 5.446494 6.659031 2.415618 2.462706 2.594043 3.791300 1.480999 3.121862 4.962567 0.000000 1.409271 2.512364 4.745588 6.514876 2.474472 2.872801 3.832149 1.410019 2.446348 4.501491 0.000000 2.422488 1.401151 5.068937 7.214624 2.849206 2.483468 4.350201 2.444151 1.412506 5.282259 1.429075 0.000000 5.797525 4.909935 2.957247 5.391908 2.586584 1.518788 3.028033 3.877373 2.533132 4.286472 4.390838 3.856065 0.000000 6.715020 8.053441 2.896805 1.377334 3.910583 5.054641 2.545575 4.438992 6.303332 1.452101 5.843469 6.664627 5.316978 0.000000 5.064639 6.471677 3.700698 3.741068 3.012822 4.177626 2.537889 3.125507 5.101329 1.429559 4.319228 5.197889 4.891531 2.472471 0.000000 7.423320 9.026482 4.324405 2.435712 5.065369 6.263180 3.843909 5.372696 7.439925 2.483045 6.730339 7.674133 6.589734 1.432298 2.819169 0.000000 5.993977 7.652087 4.885204 4.240071 4.407493 5.568872 3.833321 4.363497 6.446416 2.478678 5.472273 6.444407 6.231011 2.863647 1.402370 2.453419 0.000000 7.114117 8.853167 5.125965 3.716682 5.261228 6.472921 4.335882 5.342062 7.499228 2.854946 6.575270 7.580886 6.970700 2.465417 2.435577 1.400428 1.423174 0.000000 1.465144 4.345733 6.217467 7.230688 4.293588 5.158140 5.188006 2.872544 4.900524 5.284078 2.455200 3.754438 6.654678 6.378536 4.801269 6.871466 5.472796 6.477323 0.000000 2.886898 1.477959 7.306000 9.406394 5.201448 4.874466 6.658679 4.458530 3.636006 7.542471 3.098051 2.482747 6.129138 8.877016 7.376076 9.821893 8.497426 9.655110 4.248622 0.000000 2.749656 4.671864 3.768526 4.786154 2.166799 3.444652 2.695316 1.093588 3.883818 2.841535 2.171532 3.438906 4.749920 3.996170 2.759273 4.755093 3.800183 4.675643 2.533256 5.181736 0.000000 4.562016 2.532870 5.074860 7.548361 3.434639 2.180658 4.726364 3.884860 1.095060 5.910069 3.420884 2.141408 2.738438 7.221249 6.064471 8.384459 7.400534 8.460120 5.851690 3.818936 4.978406 0.000000 6.233437 4.825398 4.048952 6.469804 3.480088 2.169590 4.103354 4.627327 2.622876 5.316513 4.868339 4.032960 1.103488 6.379930 5.786704 7.616519 7.104924 7.924343 7.253044 6.110039 5.591997 2.370817 0.000000 6.317843 5.690312 2.855264 4.933213 2.845449 2.185388 2.876880 4.210369 3.345417 3.871276 4.928511 4.578370 1.104771 4.801338 4.450404 5.989648 5.689293 6.359335 7.029516 6.968277 4.942407 3.624607 1.790143 0.000000 6.287559 5.507296 2.619339 5.134742 2.988357 2.170884 3.135380 4.291262 3.187914 4.509939 4.895719 4.441570 1.103662 5.334706 5.379120 6.702517 6.715586 7.284558 7.080187 6.573394 5.075426 3.383268 1.795281 1.766608 0.000000 4.326500 5.558728 4.000691 4.624817 2.635007 3.639794 2.735236 2.596731 4.349696 2.173024 3.568441 4.360157 4.529428 3.458788 1.094298 3.913054 2.163178 3.429105 4.269360 6.524092 2.494058 5.292138 5.299451 4.204500 5.186614 0.000000 8.422273 10.060685 4.994251 2.662972 6.034645 7.210492 4.724188 6.374134 8.430057 3.473749 7.746416 8.696079 7.434698 2.183480 3.916152 1.097026 3.448322 2.170547 7.810468 10.825990 5.726401 9.361190 8.473833 6.809987 7.444169 5.009918 0.000000 6.084831 7.787700 5.840629 5.333469 5.039349 6.119193 4.710275 4.822945 6.829382 3.468122 5.732125 6.700702 6.863896 3.957585 2.173299 3.443310 1.094385 2.190712 5.521989 8.619431 4.285550 7.753973 7.644464 6.334401 7.465287 2.498453 4.350310 0.000000 7.934653 9.786768 6.201133 4.594537 6.329153 7.537497 5.432124 6.330254 8.527712 3.951218 7.508164 8.553050 8.034588 3.453751 3.429772 2.161555 2.186857 1.096294 7.185850 10.558660 5.609297 9.486833 8.968094 7.388218 8.365566 4.336408 2.491498 2.523328 0.000000 7.238569 8.100376 1.803636 1.031736 3.934780 4.745186 2.490186 4.826318 6.089727 2.610466 6.167367 6.714638 4.634970 2.058727 4.022027 3.348710 4.799337 4.518772 7.172410 8.906573 4.684055 6.866034 5.705936 4.281289 4.243720 4.728303 3.684737 5.876900 5.474101 0.000000 8.392582 9.614872 3.557629 1.017303 5.411085 6.384111 3.929195 6.084243 7.714430 3.387449 7.481950 8.215452 6.331839 2.086685 4.556707 2.639134 4.828965 4.032287 8.055179 10.372802 5.677055 8.546812 7.396069 5.840597 6.011065 5.512021 2.427348 5.906045 4.734189 1.798372 0.000000 2.132742 4.822834 6.072450 6.840051 4.177985 5.165103 4.919329 2.839770 5.086871 4.747892 2.765838 4.096894 6.604709 5.832863 4.030302 6.167385 4.542656 5.611010 1.107243 4.995410 2.329562 6.077362 7.248463 6.809724 7.118202 3.506430 7.133338 4.484327 6.262473 6.901884 7.650069 0.000000 2.134904 4.874687 5.831687 6.719657 4.233382 5.227963 4.933466 2.875953 5.147126 5.063764 2.789402 4.134195 6.672497 6.004837 4.836565 6.550762 5.531762 6.342820 1.107301 4.707374 2.331765 6.143130 7.374065 7.070170 6.933281 4.516520 7.409605 5.760764 7.079076 6.654954 7.489239 1.809140 0.000000 2.048498 4.774543 7.309567 8.276283 5.364520 6.146311 6.288026 3.945720 5.737201 6.346808 3.332721 4.470386 7.657723 7.406068 5.784614 7.809987 6.329523 7.331345 1.100044 4.404724 3.627027 6.608703 8.191204 8.064469 8.099356 5.233360 8.724165 6.254281 7.950037 8.244420 9.072072 1.805006 1.804854 0.000000 3.873328 2.052372 8.260662 10.429823 6.154741 5.676843 7.635599 5.488073 4.338535 8.536722 4.119584 3.341149 6.818183 9.896379 8.325238 10.839845 9.433604 10.634898 5.208882 1.100699 6.240043 4.278656 6.642687 7.674088 7.297305 7.421804 11.858259 9.496642 11.526739 9.906871 11.406621 5.924709 5.736819 5.238715 0.000000 2.258132 2.138496 7.517883 9.394136 5.336927 5.286110 6.743427 4.341144 4.189352 7.447210 2.958997 2.841277 6.669256 8.760749 7.149160 9.584613 8.152166 9.317081 3.459393 1.100871 4.872287 4.579862 6.779588 7.415052 7.142537 6.310541 10.587798 8.195974 10.156258 9.000024 10.337932 4.256592 4.021461 3.432876 1.814501 0.000000 3.244231 2.132049 7.058114 9.207942 5.189693 4.870352 6.569155 4.524319 3.742774 7.569998 3.314502 2.762912 6.064162 8.823823 7.600038 9.854074 8.780586 9.833902 4.501180 1.106906 5.227817 3.936146 6.100777 6.990299 6.325913 6.855665 10.806805 9.024809 10.776690 8.642254 10.145577 5.360214 4.704392 4.727363 1.806789 1.806480 0.000000 C16H17NO3 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 0 254.17609999999985 AuxInfo=1/0/N:13,20,19,17,18,15,16,9,8,6,10,5,14,12,11,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:37OOO1NC3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s5;s6;s7;s1s8;s2s9s11;s6;s4s10;s10;s14;s15;s16s17;s1;s2;s8;s9;s13;s13;s13;s15;s16;s17;s18;s4;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5894665 0.1991066 0.1635486 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= 11935 NPrTT= 61197 LenC2= 10532 LenP2D= 33729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.37D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 37 MxSgA2= 37. 1 Closed 1 0 1 -898.844083061835 -898.865024158171 -0.020941096337 -899.029792756405 -0.164768598234 -898.333095931631 0.696696824774 -899.095321964528 -0.762226032897 -899.150944859490 -0.055622894963 -899.154685687877 -0.003740828387 -899.155035818150 -0.000350130273 -899.155123853291 -0.000088035141 -899.155129968327 -0.000006115036 -899.155106881818 0.000023086509 -899.155106412479 0.000000469339 -899.155107250755 -0.000000838276 -899.155107336455 -0.000000085700 -899.155107374175 -0.000000037719 -899.155107377284 -0.000000003110 -899.155107377484 -0.000000000200 -899.155107377523 -0.000000000039 -899.155107377492 0.000000000030 -899.155107377 19 8.947296943993e+02 -5.077106765507e+03 1.793338758642e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501030. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 8.07D+02 2.07D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.56D+02 2.12D+00. 111 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 6.40D-01 7.19D-02. 111 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 2.95D-04 1.41D-03. 80 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 3.56D-08 2.04D-05. 10 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 3.38D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.52D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 537 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.029 -7.771 206.499 -13.687 -13.048 126.274 533.365 -3.210 427.187 -59.899 -61.119 244.062 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2985.600S Sat Mar 3 13:03:53 2018 -18.79788 -18.78066 -18.74375 -14.00434 -9.98029 -9.96580 -9.96247 -9.96169 -9.95573 -9.93467 -9.91462 -9.91454 -9.91399 -9.91103 -9.90988 -9.90982 -9.90638 -9.90018 -9.89836 -9.87786 -0.97497 -0.95039 -0.93425 -0.84411 -0.78048 -0.76471 -0.70561 -0.69984 -0.68028 -0.66274 -0.65571 -0.62454 -0.60791 -0.57661 -0.55960 -0.55196 -0.52828 -0.50382 -0.48060 -0.47652 -0.45405 -0.45009 -0.44531 -0.42292 -0.41820 -0.40192 -0.39847 -0.39728 -0.39513 -0.38471 -0.38223 -0.37800 -0.36304 -0.35828 -0.35543 -0.34250 -0.33364 -0.32713 -0.32217 -0.31833 -0.31143 -0.30513 -0.29755 -0.28371 -0.27796 -0.26459 -0.24493 -0.23036 -0.20844 -0.19954 -0.18283 -0.17902 -0.08956 -0.04244 -0.02469 -0.02186 0.00957 0.02812 0.05899 0.07462 0.08201 0.09442 0.09955 0.10576 0.11403 0.12156 0.12921 0.13000 0.13515 0.13825 0.15437 0.15886 0.16095 0.16321 0.16889 0.17688 0.18299 0.18657 0.18796 0.18906 0.20101 0.20585 0.21043 0.21352 0.22314 0.22589 0.23044 0.24134 0.24980 0.25368 0.26102 0.26259 0.26625 0.28046 0.28567 0.29015 0.29525 0.29970 0.30990 0.31127 0.31832 0.33103 0.33840 0.34179 0.35117 0.35719 0.36344 0.36867 0.37137 0.37698 0.38476 0.38753 0.39273 0.40381 0.40792 0.41386 0.41730 0.41935 0.42525 0.43200 0.43777 0.44618 0.45084 0.46152 0.46580 0.47149 0.48191 0.49544 0.50559 0.52084 0.52998 0.54624 0.57198 0.58172 0.58466 0.59198 0.61084 0.61790 0.63029 0.63709 0.65309 0.66198 0.67665 0.70076 0.70359 0.72899 0.75369 0.76513 0.77124 0.79431 0.81158 0.83053 0.84541 0.86334 0.88061 0.89394 0.90118 0.91140 0.93525 0.94876 0.94938 0.97635 0.99074 1.00929 1.01031 1.01507 1.03107 1.04927 1.05750 1.05910 1.07115 1.09120 1.09923 1.11219 1.12213 1.13425 1.14006 1.14405 1.15892 1.17456 1.20331 1.21623 1.22310 1.22490 1.25142 1.31942 1.33823 1.35128 1.42401 1.44892 1.49071 1.70367 1.75456 1.79159 22.26656 22.41727 22.51156 22.52396 22.52718 22.56678 22.57614 22.61314 22.63123 22.64888 22.67388 22.69696 22.70816 22.72773 22.77466 22.81454 31.50520 41.55514 41.56122 41.56959 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.285839 -0.282548 -0.307083 -0.674830 0.212713 0.346288 0.048976 -0.504350 -0.561662 0.163555 0.219117 0.195707 -0.813746 0.289382 -0.336357 -0.418394 -0.294188 -0.205248 -0.537678 -0.515653 0.279418 0.259665 0.218295 0.227142 0.262315 0.267129 0.219033 0.229446 0.225661 0.379184 0.297959 0.227839 0.224744 0.242682 0.228996 0.259212 0.213118 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 O O O N C C C C C C C C C C C C C C C C -0.285839 -0.282548 -0.307083 0.002314 0.212713 0.346288 0.048976 -0.224932 -0.301998 0.163555 0.219117 0.195707 -0.105994 0.289382 -0.069228 -0.199361 -0.064741 0.020413 0.157587 0.185673 0.00000 5.65854288e-01 -1.19499710e+00 -5.76408811e-01 2.98028712e+02 -7.77149908e+00 2.06498771e+02 -1.36868511e+01 -1.30477071e+01 1.26273555e+02 -7.4012 0.0002 0.0006 0.0009 2.6927 6.2014 29.3770 34.1178 49.0404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3608 34.0312 49.0401 59.0470 79.5025 106.2547 114.0826 140.3051 146.6161 151.8449 202.0588 215.2270 222.8025 225.3520 240.9896 270.8530 287.7025 325.7997 358.1340 370.4319 402.7456 425.9966 431.2542 464.5525 475.6981 488.0390 498.5946 524.5056 531.9400 562.7654 600.1418 660.3936 664.6819 701.2102 708.0425 732.1000 759.6011 763.7978 783.3484 806.6790 819.2778 852.1017 870.8174 883.2708 888.2007 944.1696 961.1999 980.4208 981.2268 1019.3295 1023.8103 1044.7786 1056.6037 1084.8668 1110.4974 1112.1633 1138.7324 1151.8177 1158.0714 1170.0657 1176.6767 1191.0627 1258.0933 1264.9669 1280.5568 1304.9850 1332.0056 1363.8675 1377.6173 1401.1062 1404.6447 1421.3060 1431.1041 1443.0208 1454.8512 1458.6804 1465.6067 1465.9803 1474.6709 1476.8558 1477.7967 1500.9236 1511.3334 1556.5307 1567.9266 1588.4480 1610.2532 1626.4772 2961.0036 2980.5227 2990.1123 3049.9872 3075.8929 3090.1549 3090.8493 3117.7654 3123.3207 3131.0213 3137.4005 3149.1933 3150.6074 3160.0450 3169.1309 3326.5572 3631.0875 4.7696 2.7733 4.3115 2.8421 3.0920 2.3092 1.2585 5.0306 1.7498 4.3291 2.7399 3.7743 3.3775 3.2238 1.8313 3.2370 3.0158 3.6395 4.9819 4.4364 7.7945 3.2568 3.2122 3.0413 3.8115 1.5275 3.9740 3.9519 3.5855 6.7842 5.4250 4.8053 6.3079 4.3753 6.0959 3.0121 1.8344 1.9499 2.6311 2.9397 1.9941 1.6315 1.5615 5.4505 1.4090 6.0227 1.3480 3.7547 1.3858 1.6395 2.2106 1.5333 1.8345 4.5611 1.2392 1.2582 1.7969 1.3807 1.4007 1.9644 1.1800 1.8753 4.7974 1.3695 1.9058 3.3132 2.2228 5.4126 5.6016 1.3830 4.0687 2.7759 1.2283 1.2510 1.0687 1.0783 1.0573 2.2722 1.1083 1.1293 1.0579 2.8857 4.5972 5.3693 5.4159 1.5647 6.3081 6.2557 1.0327 1.0345 1.0364 1.1041 1.0971 1.1005 1.0970 1.0864 1.0998 1.1052 1.0898 1.0928 1.0913 1.0901 1.0992 1.0596 1.0915 0.0024 0.0019 0.0061 0.0058 0.0115 0.0154 0.0097 0.0583 0.0222 0.0588 0.0659 0.1030 0.0988 0.0965 0.0627 0.1399 0.1471 0.2276 0.3765 0.3587 0.7449 0.3482 0.3520 0.3867 0.5082 0.2144 0.5821 0.6406 0.5977 1.2659 1.1512 1.2348 1.6420 1.2675 1.8005 0.9512 0.6236 0.6702 0.9512 1.1271 0.7886 0.6979 0.6977 2.5054 0.6549 3.1633 0.7338 2.1264 0.7861 1.0037 1.3652 0.9861 1.2067 3.1628 0.9004 0.9169 1.3729 1.0792 1.1068 1.5845 0.9626 1.5675 4.4738 1.2911 1.8413 3.3244 2.3236 5.9320 6.2635 1.5996 4.7298 3.3039 1.4822 1.5348 1.3327 1.3518 1.3381 2.8771 1.4201 1.4513 1.3612 3.8302 6.1868 7.6645 7.8446 2.3261 9.6369 9.7504 5.3345 5.4145 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