Gaussian 09 GINC-KIMIK2027 CBGUSER 000206671 EM64L-G09RevD.01 14-Nov-2017 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 220.13999999999993 0 1 AuxInfo=1/0/N:9,17,15,16,13,14,7,11,6,12,8,10,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:31OO1O1NNCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;;s4s6;s2s5s6;s6;s3s4s5;s1;s11;s12;s12;s13;s14;s15s16;s6;s7;s7;s9;s9;s9;s5;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9474.inp" -scrdir="/scratch/" chk=000206671.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 000206671 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 5 5 5 6 6 6 6 7 7 9 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 4 11 8 10 7 10 8 10 24 7 8 9 18 19 20 21 22 23 12 25 26 13 14 15 27 16 28 17 29 17 30 31 1.4127 1.4796 1.2099 1.21 1.4966 1.4561 1.4254 1.4277 1.0318 1.5376 1.526 1.525 1.1266 1.1153 1.1132 1.1025 1.0976 1.0961 1.501 1.1015 1.1081 1.4025 1.403 1.3975 1.0884 1.3973 1.0911 1.399 1.0887 1.3986 1.0889 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 7 8 8 10 7 7 7 8 8 9 4 4 4 6 6 19 2 2 5 6 6 6 21 21 22 3 3 4 1 1 1 12 12 25 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 7 10 10 10 24 24 8 9 18 9 18 18 6 19 20 19 20 20 5 6 6 21 22 23 22 23 23 4 5 5 12 25 26 25 26 26 13 14 14 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 109.4648 105.3343 109.8517 115.8927 125.9055 117.5778 116.5089 112.0755 110.5946 108.8732 109.9514 106.0955 109.1094 108.9592 107.2019 112.1343 110.5952 111.6054 106.2356 118.1806 125.8075 115.967 110.815 112.3523 111.6905 106.3943 107.5047 107.809 123.9551 120.4052 115.2259 102.0147 109.0587 108.1357 114.3115 112.7615 110.0589 120.3856 119.6182 119.9958 119.8142 120.3013 119.8844 119.9075 119.6675 120.4241 120.1835 119.8585 119.9578 120.0962 119.8621 120.0417 119.9993 119.9907 120.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 4 4 4 1 1 1 10 10 10 1 1 7 7 10 10 24 24 8 8 24 24 8 8 8 9 9 9 18 18 18 7 7 9 9 18 18 7 7 7 8 8 8 18 18 18 1 1 25 25 26 26 11 11 14 14 11 11 13 13 12 12 27 27 12 12 28 28 13 13 29 29 14 14 30 30 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 11 11 11 7 7 7 7 7 7 10 10 10 10 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 10 12 25 26 6 19 20 6 19 20 3 5 3 5 2 6 2 6 3 4 3 4 4 19 20 4 19 20 4 19 20 2 5 2 5 2 5 21 22 23 21 22 23 21 22 23 13 14 13 14 13 14 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 -143.4561 91.064 177.0113 55.756 -63.914 -177.8993 62.3841 -53.8406 -56.2631 -175.9798 67.7955 -36.605 150.7745 -155.8003 31.5792 -178.8785 3.4125 2.1747 -175.5343 -176.9509 -4.0466 2.0059 174.9102 53.2243 170.8146 -71.1466 176.3003 -66.1094 51.9294 -63.8285 53.7618 171.8005 153.9595 -28.5307 30.5212 -151.969 -87.3335 90.1763 -175.2817 -56.4129 64.8823 -50.9817 67.8872 -170.8176 64.9891 -176.142 -54.8469 -116.1472 64.0837 1.4001 -178.369 128.1049 -51.6642 -179.0824 0.8454 0.6859 -179.3863 179.4397 -0.8995 -0.3304 179.3305 -0.5489 179.611 179.523 -0.3171 -0.1642 179.9189 -179.8224 0.2607 0.0555 -179.8956 179.8955 -0.0556 0.3024 -179.7465 -179.7808 0.1703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7473 LenP2D= 24494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.93D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00419 0.00465 0.00586 0.00838 0.01080 0.01198 0.01357 0.01522 0.01748 0.02061 0.02088 0.02103 0.02105 0.02112 0.02114 0.02116 0.02143 0.02698 0.03438 0.04240 0.04390 0.04964 0.05560 0.05591 0.05693 0.06347 0.06823 0.07326 0.08906 0.09596 0.11157 0.13656 0.14826 0.15497 0.15842 0.15868 0.15997 0.16000 0.16001 0.16001 0.16034 0.16070 0.17761 0.18745 0.21728 0.21833 0.22001 0.22012 0.23320 0.23510 0.24229 0.25014 0.25952 0.26903 0.28373 0.29119 0.30071 0.30968 0.31176 0.31741 0.32247 0.32445 0.32698 0.32873 0.33418 0.33609 0.34006 0.34328 0.34600 0.34842 0.34948 0.34969 0.35009 0.35478 0.37772 0.41182 0.41629 0.41867 0.43245 0.44931 0.45434 0.45792 0.45883 0.48164 0.85765 1.01343 RFO step: Lambda=-7.28416814D-09. 1 2 0.00138410 0.00000076 0.00000031 0.00000001 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 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 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 2.75109 2.86169 2.37919 2.38014 2.78939 2.64266 2.65754 2.69732 1.93827 2.92022 2.90646 2.91163 2.09897 2.08235 2.09869 2.08232 2.08781 2.08701 2.84900 2.09031 2.08579 2.67576 2.68251 2.67192 2.07321 2.66611 2.07133 2.67147 2.07053 2.67603 2.07050 2.07098 1.91852 1.96803 2.00000 2.11502 2.23963 2.04364 1.99832 1.93899 1.95120 1.88356 1.94088 1.84183 1.90288 1.91403 1.87892 1.93249 1.92268 1.92969 1.88521 2.10947 2.16878 2.00429 1.92076 1.93706 1.93186 1.87847 1.90094 1.89348 2.18709 2.11685 1.97822 1.85003 1.89751 1.86984 1.96534 1.94986 1.92646 2.11541 2.08243 2.08534 2.10071 2.08950 2.09298 2.09726 2.07653 2.10936 2.09347 2.09426 2.09545 2.09698 2.09273 2.09347 2.09257 2.09491 2.09570 -2.23914 1.52998 -2.88087 1.28541 -0.79657 2.94454 0.85263 -1.20452 -0.87096 -2.96287 1.26317 -0.34198 2.84807 -2.79834 0.39171 3.13042 0.02581 0.05321 -3.05140 -3.03241 0.06291 0.04620 3.14152 0.87798 2.94294 -1.25781 3.05746 -1.16077 0.92166 -1.13327 0.93169 3.01412 2.67460 -0.50540 0.48933 -2.69068 -1.57159 1.53158 -3.06997 -0.99248 1.11106 -0.89154 1.18594 -2.99370 1.13213 -3.07357 -0.97003 -1.96107 1.18107 0.11156 -3.02948 2.29114 -0.84990 -3.13267 0.00893 0.00837 -3.13322 3.13917 -0.01212 -0.00188 3.13002 -0.00806 3.13646 3.13353 -0.00514 -0.00491 3.13973 -3.13662 0.00802 0.00122 -3.13974 3.13989 -0.00107 0.00524 -3.13698 -3.13940 0.00156 0.00002 -0.00003 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 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 -0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00014 0.00018 0.00134 0.00132 0.00133 0.00005 0.00009 0.00005 -0.00005 -0.00001 -0.00005 -0.00001 0.00002 0.00006 0.00008 -0.00009 -0.00006 -0.00005 -0.00001 0.00001 -0.00002 -0.00003 -0.00006 -0.00004 -0.00004 -0.00005 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00012 0.00008 0.00011 0.00007 0.00008 0.00005 0.00013 0.00012 0.00013 0.00016 0.00015 0.00016 0.00014 0.00014 0.00014 -0.00072 -0.00064 -0.00065 -0.00057 -0.00079 -0.00071 0.00008 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00009 -0.00015 -0.00001 -0.00007 -0.00004 0.00000 -0.00004 0.00008 0.00001 0.00001 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00006 -0.00010 0.00004 0.00004 0.00003 -0.00007 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00003 0.00000 0.00002 0.00002 -0.00005 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00006 -0.00001 -0.00006 0.00008 0.00008 0.00011 -0.00008 -0.00008 -0.00009 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00028 0.00026 0.00145 0.00145 0.00145 0.00001 0.00007 0.00004 -0.00002 0.00004 0.00000 0.00006 0.00006 0.00003 0.00004 -0.00010 -0.00008 -0.00004 -0.00001 0.00002 0.00002 -0.00004 -0.00004 -0.00006 -0.00006 -0.00008 -0.00005 -0.00006 -0.00008 -0.00002 -0.00003 -0.00005 0.00012 0.00009 0.00011 0.00009 0.00011 0.00008 0.00014 0.00015 0.00014 0.00016 0.00017 0.00016 0.00012 0.00013 0.00012 -0.00082 -0.00074 -0.00072 -0.00064 -0.00097 -0.00088 0.00010 0.00011 0.00002 0.00002 -0.00010 -0.00009 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 2.75119 2.86154 2.37919 2.38007 2.78935 2.64266 2.65751 2.69740 1.93828 2.92023 2.90651 2.91161 2.09897 2.08235 2.09869 2.08232 2.08781 2.08702 2.84905 2.09033 2.08580 2.67574 2.68252 2.67193 2.07322 2.66611 2.07133 2.67147 2.07054 2.67604 2.07050 2.07098 1.91857 1.96809 1.99990 2.11506 2.23967 2.04367 1.99825 1.93901 1.95120 1.88356 1.94087 1.84179 1.90290 1.91404 1.87894 1.93251 1.92262 1.92969 1.88522 2.10950 2.16877 2.00427 1.92078 1.93706 1.93188 1.87847 1.90092 1.89347 2.18716 2.11684 1.97816 1.85011 1.89759 1.86995 1.96526 1.94978 1.92637 2.11541 2.08240 2.08537 2.10070 2.08952 2.09297 2.09723 2.07651 2.10941 2.09347 2.09427 2.09545 2.09700 2.09272 2.09347 2.09257 2.09491 2.09571 -2.23885 1.53024 -2.87943 1.28686 -0.79512 2.94455 0.85270 -1.20448 -0.87098 -2.96283 1.26317 -0.34192 2.84814 -2.79831 0.39175 3.13031 0.02573 0.05317 -3.05141 -3.03238 0.06293 0.04616 3.14148 0.87792 2.94287 -1.25790 3.05741 -1.16083 0.92158 -1.13329 0.93166 3.01407 2.67472 -0.50531 0.48944 -2.69059 -1.57149 1.53167 -3.06983 -0.99234 1.11120 -0.89138 1.18611 -2.99354 1.13226 -3.07344 -0.96990 -1.96190 1.18033 0.11084 -3.03012 2.29018 -0.85078 -3.13257 0.00904 0.00838 -3.13319 3.13906 -0.01221 -0.00191 3.13000 -0.00806 3.13647 3.13351 -0.00514 -0.00488 3.13976 -3.13661 0.00804 0.00123 -3.13974 3.13988 -0.00109 0.00523 -3.13699 -3.13941 0.00156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000005 0.005188 0.001384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.456929e-09 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 1 1 2 3 4 4 5 5 5 6 6 6 6 7 7 9 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 4 11 8 10 7 10 8 10 24 7 8 9 18 19 20 21 22 23 12 25 26 13 14 15 27 16 28 17 29 17 30 31 1.4558 1.5143 1.259 1.2595 1.4761 1.3984 1.4063 1.4274 1.0257 1.5453 1.538 1.5408 1.1107 1.1019 1.1106 1.1019 1.1048 1.1044 1.5076 1.1061 1.1038 1.416 1.4195 1.4139 1.0971 1.4108 1.0961 1.4137 1.0957 1.4161 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 7 8 8 10 7 7 7 8 8 9 4 4 4 6 6 19 2 2 5 6 6 6 21 21 22 3 3 4 1 1 1 12 12 25 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 7 10 10 10 24 24 8 9 18 9 18 18 6 19 20 19 20 20 5 6 6 21 22 23 22 23 23 4 5 5 12 25 26 25 26 26 13 14 14 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 109.923 112.7597 114.5917 121.1816 128.3212 117.0922 114.4955 111.0957 111.7955 107.9201 111.2041 105.5293 109.0267 109.6661 107.654 110.7235 110.1614 110.5628 108.0148 120.8635 124.2622 114.8374 110.0517 110.9856 110.6875 107.6281 108.9158 108.4886 125.3112 121.2863 113.3435 105.9989 108.7195 107.1337 112.6055 111.719 110.3782 121.204 119.3145 119.4814 120.3616 119.7195 119.9189 120.1639 118.9763 120.8574 119.947 119.9925 120.0603 120.1482 119.9048 119.9468 119.8956 120.0295 120.0749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 4 4 4 1 1 1 10 10 10 1 1 7 7 10 10 24 24 8 8 24 24 8 8 8 9 9 9 18 18 18 7 7 9 9 18 18 7 7 7 8 8 8 18 18 18 1 1 25 25 26 26 11 11 14 14 11 11 13 13 12 12 27 27 12 12 28 28 13 13 29 29 14 14 30 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 11 11 11 7 7 7 7 7 7 10 10 10 10 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 10 12 25 26 6 19 20 6 19 20 3 5 3 5 2 6 2 6 3 4 3 4 4 19 20 4 19 20 4 19 20 2 5 2 5 2 5 21 22 23 21 22 23 21 22 23 13 14 13 14 13 14 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 -128.2931 87.6614 -165.0619 73.6483 -45.64 168.7096 48.8521 -69.0139 -49.9023 -169.7598 72.3741 -19.5941 163.1826 -160.3332 22.4436 179.3598 1.479 3.0486 -174.8322 -173.7441 3.6045 2.6472 179.9958 50.3046 168.618 -72.0675 175.1795 -66.5071 52.8074 -64.9314 53.382 172.6965 153.2436 -28.9575 28.0365 -154.1646 -90.0457 87.7533 -175.8962 -56.8651 63.6588 -51.0816 67.9495 -171.5266 64.8665 -176.1024 -55.5785 -112.3612 67.6706 6.3919 -173.5763 131.2727 -48.6955 -179.4888 0.5117 0.4794 -179.5201 179.861 -0.6946 -0.1078 179.3367 -0.4615 179.7058 179.538 -0.2947 -0.2811 179.8936 -179.7149 0.4597 0.07 -179.8939 179.9025 -0.0613 0.3004 -179.7357 -179.8743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:9,17,15,16,13,14,7,11,6,12,8,10,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:31OO1O1NNCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;;s4s6;s2s5s6;s6;s3s4s5;s1;s11;s12;s12;s13;s14;s15s16;s6;s7;s7;s9;s9;s9;s5;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.372261 0.000000 2.729938 4.554944 0.000000 1.412730 4.097185 2.356362 0.000000 3.592020 2.263730 2.291539 2.435250 0.000000 3.680511 2.439873 4.147194 2.469643 2.503066 0.000000 2.313838 3.662116 3.611641 1.496593 2.811760 1.537565 0.000000 4.177734 1.209887 3.619402 2.890089 1.425403 1.526019 2.540962 0.000000 4.829575 2.860121 5.545195 3.824774 3.751255 1.525033 2.517824 2.498533 0.000000 2.347985 3.601755 1.210016 1.456072 1.427706 2.939727 2.502628 2.541071 4.340663 0.000000 1.479600 6.408366 3.074082 2.361800 4.479010 4.751129 3.544243 5.215389 6.017334 3.107067 0.000000 2.316657 7.646481 4.158505 3.599408 5.714570 5.921166 4.531503 6.451603 7.029403 4.324497 1.501021 0.000000 3.382864 8.674852 5.472645 4.589386 6.880754 6.719086 5.324526 7.465739 7.712650 5.531283 2.519875 1.402507 0.000000 2.881178 7.998446 4.237835 4.217449 5.979073 6.535155 5.121685 6.857262 7.600123 4.612625 2.510609 1.403024 2.429609 0.000000 4.520442 9.874925 6.571299 5.828381 8.066412 7.929959 6.471142 8.673076 8.829102 6.708380 3.800903 2.422648 1.397549 2.798815 0.000000 4.157644 9.285641 5.588386 5.539469 7.313263 7.772264 6.302593 8.154375 8.727370 5.974914 3.795443 2.424055 2.800913 1.397338 2.422785 0.000000 4.833792 10.149884 6.621424 6.228434 8.255757 8.398001 6.897177 8.978782 9.289952 6.897310 4.299200 2.798250 2.424081 2.422564 1.398957 1.398645 0.000000 4.020662 2.918708 4.452203 2.740882 2.980983 1.126605 2.180369 2.133364 2.172531 3.316778 4.799469 6.088992 6.771779 6.891454 8.064995 8.163182 8.685814 0.000000 2.546724 4.570458 4.440844 2.114482 3.866160 2.194203 1.115326 3.503130 2.829053 3.420266 3.570348 4.414158 4.926553 5.203783 6.056636 6.280127 6.653695 2.484856 0.000000 2.550289 3.906637 3.878351 2.175860 3.129846 2.205385 1.113178 2.912103 2.730690 2.875798 3.986601 4.704635 5.556321 5.027992 6.541364 6.096217 6.778339 3.120327 1.782517 0.000000 5.768288 2.582353 6.129166 4.635534 4.090585 2.176238 3.482790 2.683228 1.102452 4.945420 6.899064 8.000619 8.711968 8.575656 9.867086 9.743603 10.338757 2.547854 3.848846 3.742061 0.000000 4.952378 3.121431 5.695523 4.132880 3.958229 2.191720 2.766279 2.838840 1.097610 4.541902 6.289776 7.151837 7.892389 7.543837 8.902502 8.591441 9.221009 3.108390 3.183732 2.515954 1.761595 0.000000 5.061081 3.902797 6.207648 4.204052 4.631289 2.182396 2.823163 3.462112 1.096123 5.005720 6.164360 7.090779 7.584699 7.785342 8.670452 8.841874 9.246971 2.491452 2.686756 3.114026 1.773086 1.772616 0.000000 4.407588 2.479401 2.503776 3.362230 1.031821 3.439778 3.831857 2.111449 4.569674 2.101911 5.183659 6.390341 7.627833 6.521646 8.783159 7.843571 8.879095 3.865459 4.895627 4.051008 4.749321 4.710193 5.520591 0.000000 2.113537 6.515171 3.725834 2.575616 4.791819 4.670254 3.610389 5.330187 5.917000 3.558942 1.101549 2.197251 2.672025 3.457566 4.065842 4.619293 4.861586 4.481688 3.402386 4.285434 6.759475 6.356189 5.926135 5.568119 0.000000 2.106623 6.345807 2.438718 2.630194 4.239600 5.054101 4.047788 5.213382 6.447375 2.847769 1.108126 2.183593 3.316457 2.804749 4.499494 4.139926 4.829914 5.075126 4.308983 4.506070 7.229876 6.735533 6.742058 4.763321 1.810716 0.000000 3.662726 8.674601 5.808103 4.644708 7.016322 6.591843 5.306683 7.470771 7.564304 5.734052 2.734110 2.166107 1.088402 3.417884 2.157207 3.889291 3.409062 6.482840 4.753397 5.713738 8.527693 7.875193 7.328505 7.821097 2.424460 3.589812 0.000000 2.786732 7.418055 3.511375 3.956438 5.337147 6.243107 4.928305 6.337909 7.348722 4.026205 2.708571 2.162024 3.416017 1.091085 3.889874 2.164980 3.414004 6.691519 5.242693 4.755628 8.267713 7.233089 7.683694 5.762698 3.790236 2.693867 4.316764 0.000000 5.421930 10.715333 7.565449 6.671801 8.984520 8.659602 7.225801 9.510357 9.490350 7.647093 4.675049 3.409302 2.157188 3.887528 1.088714 3.409068 2.159513 8.725260 6.683605 7.338202 10.530296 9.602289 9.225149 9.739465 4.749294 5.413041 2.481880 4.978587 0.000000 4.877051 9.731679 5.997413 6.217312 7.752398 8.399792 6.954138 8.654240 9.319629 6.474359 4.666425 3.410683 3.889855 2.157229 3.409901 1.088947 2.160319 8.884590 7.039238 6.619713 10.321911 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13256 0.85905 0.96225 0.95519 0.86103 1.39720 1.10507 0.14589 0.47099 0.34800 1.13244 0.85922 0.97385 0.83104 1.08826 1.31293 1.01015 0.20480 0.42400 0.34933 1.13243 0.85924 0.97210 0.83224 1.23551 1.13755 1.04280 0.36053 0.27014 0.36076 1.15962 0.83050 0.86431 0.76570 0.80678 0.96337 1.16679 0.03761 0.10263 0.36830 1.15924 0.83101 0.83232 0.73485 0.96440 0.98925 1.14783 0.09091 0.19889 0.47200 1.17426 0.81412 0.72584 0.56630 0.86751 0.86540 0.91670 0.00658 0.08615 0.14728 1.17435 0.81416 0.73450 0.64248 0.85906 0.87122 0.89532 0.08120 0.15304 0.17176 1.17456 0.81402 0.79686 0.24215 0.86216 0.89940 0.72529 0.05228 0.11439 0.15281 1.17419 0.81435 0.72366 0.70443 0.92511 0.90122 0.90297 0.20257 0.18347 0.18331 1.17447 0.81424 0.79790 0.16538 0.85126 0.87060 0.78111 0.08601 0.09362 0.14390 1.17440 0.81401 0.74727 0.69942 0.81106 0.98701 0.80477 0.05809 0.23602 0.09401 1.17435 0.81398 0.75779 0.37775 0.88506 0.88022 0.84339 -0.09941 -0.11062 -0.00004 1.17437 0.81403 0.75366 0.53996 0.90305 0.87722 0.84602 0.11413 0.19491 0.23637 1.17437 0.81402 0.75469 0.54158 0.90844 0.88157 0.83558 0.11899 0.19066 0.13312 1.17439 0.81413 0.75651 0.50331 0.90464 0.88246 0.83485 0.09075 0.15074 0.11101 1.17439 0.81413 0.75648 0.50593 0.89716 0.87927 0.84573 0.01246 0.13594 0.20442 1.17440 0.81415 0.75694 0.51451 0.91461 0.86689 0.83702 0.15544 0.05471 0.15000 0.50171 0.23425 0.50795 0.24707 0.50830 0.25692 0.50665 0.23556 0.51170 0.26510 0.51311 0.26619 0.47870 0.16937 0.51693 0.26747 0.50909 0.24574 0.52007 0.24249 0.51568 0.22420 0.51953 0.25016 0.51910 0.24947 0.51925 0.24783 1.1779 -2.9147 0.0613 3.1443 -106.1011 -95.8260 -96.9426 2.6770 -2.0703 -4.6009 -6.4779 3.7973 2.6806 2.6770 -2.0703 -4.6009 166.5167 10.4873 -31.6523 -10.2634 -21.5694 -21.7396 0.0155 6.8960 -12.2422 -15.8965 -6892.8140 -890.4807 -379.1288 -4.7103 -166.3384 -27.7480 -61.8530 13.7975 -44.2154 -1100.1690 -1110.2859 -209.0161 -49.6504 7.7209 11.4662 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 0 220.13999999999993 AuxInfo=1/0/N:9,17,15,16,13,14,7,11,6,12,8,10,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:31OO1O1NNCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;;s4s6;s2s5s6;s6;s3s4s5;s1;s11;s12;s12;s13;s14;s15s16;s6;s7;s7;s9;s9;s9;s5;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.538512 0.000000 2.776799 4.658929 0.000000 1.455815 4.117039 2.361820 0.000000 3.659953 2.319357 2.343282 2.361110 0.000000 3.781717 2.476081 4.204821 2.470241 2.482001 0.000000 2.441493 3.701009 3.667657 1.476080 2.774238 1.545313 0.000000 4.287502 1.259015 3.668755 2.860184 1.406312 1.538032 2.542526 0.000000 4.992215 2.893203 5.648966 3.843895 3.769211 1.540768 2.555395 2.540422 0.000000 2.401973 3.670109 1.259516 1.398437 1.427360 2.950524 2.504383 2.550376 4.392134 0.000000 1.514342 6.429721 3.202942 2.432098 4.488165 4.678597 3.570390 5.189702 5.989994 3.165129 0.000000 2.413439 7.765973 4.048569 3.700250 5.711259 6.045110 4.779325 6.523180 7.285879 4.307149 1.507628 0.000000 3.463432 8.877945 5.438892 4.777248 6.951459 6.933037 5.628089 7.621825 8.041224 5.585970 2.547511 1.415951 0.000000 3.024304 8.112843 3.876697 4.249357 5.896348 6.712234 5.452781 6.919651 7.999071 4.476888 2.526579 1.419523 2.449153 0.000000 4.633312 10.134038 6.431851 6.021562 8.129536 8.245496 6.879995 8.879741 9.328443 6.729490 3.843904 2.455191 1.413917 2.829293 0.000000 4.308777 9.465895 5.174467 5.606504 7.243208 8.055225 6.731151 8.279708 9.286077 5.836896 3.826267 2.453197 2.825317 1.410846 2.449365 0.000000 4.976056 10.397792 6.322744 6.370040 8.256935 8.741687 7.359673 9.170619 9.890658 6.836134 4.342841 2.835344 2.448117 2.450027 1.413681 1.416092 0.000000 4.010183 2.950048 4.436992 2.736196 2.924558 1.110728 2.162859 2.124620 2.173368 3.266522 4.562632 6.024834 6.841677 6.829097 8.216433 8.201339 8.818054 0.000000 2.585158 4.595955 4.449164 2.092756 3.803421 2.185422 1.101935 3.490458 2.858815 3.380710 3.492001 4.642909 5.237606 5.546974 6.515432 6.760547 7.183370 2.453871 0.000000 2.792542 3.922830 3.980874 2.138309 3.100617 2.197033 1.110581 2.901111 2.759858 2.912382 4.177164 5.162161 6.012997 5.656214 7.139873 6.835012 7.501316 3.092503 1.790138 0.000000 5.903671 2.602313 6.209401 4.640555 4.102617 2.180006 3.507837 2.718030 1.101916 4.978742 6.816475 8.178047 8.974985 8.872469 10.291163 10.196185 10.846096 2.540140 3.866502 3.763938 0.000000 5.168054 3.135529 5.823822 4.131958 3.978036 2.194053 2.793908 2.867625 1.104819 4.607862 6.363905 7.537335 8.318455 8.126091 9.524598 9.350349 9.992588 3.100209 3.213391 2.538268 1.781068 0.000000 5.170179 3.945861 6.279563 4.212122 4.630525 2.189961 2.843261 3.498633 1.104399 5.027925 6.063771 7.321385 7.897100 8.186970 9.188227 9.432504 9.886749 2.490284 2.705125 3.133107 1.795254 1.792815 0.000000 4.452450 2.525422 2.511219 3.272467 1.025687 3.415914 3.788134 2.084126 4.589662 2.074469 5.190477 6.326777 7.638074 6.332268 8.754101 7.637133 8.754694 3.806483 4.826393 4.016159 4.767254 4.734879 5.524196 0.000000 2.142889 6.594645 4.047783 2.785443 4.922319 4.603371 3.605205 5.371849 5.808504 3.766836 1.106143 2.185986 2.676029 3.462977 4.085188 4.635764 4.885168 4.300476 3.237320 4.370490 6.619713 6.313660 5.705881 5.719888 0.000000 2.120457 6.144154 2.602097 2.534193 4.099537 4.732413 3.891055 4.966533 6.180169 2.805888 1.103753 2.173198 3.343246 2.779519 4.535756 4.135451 4.852515 4.527472 4.037881 4.577579 6.880328 6.618125 6.393624 4.653697 1.814414 0.000000 3.704827 8.882416 5.913345 4.874365 7.141113 6.767805 5.535927 7.635537 7.780466 5.863157 2.761548 2.179170 1.097097 3.443372 2.179492 3.922398 3.441819 6.568606 4.960050 6.025472 8.701221 8.145786 7.502051 7.913945 2.428994 3.631571 0.000000 2.928286 7.457706 3.009741 3.895616 5.176068 6.345048 5.199815 6.324162 7.687908 3.801900 2.712125 2.173482 3.436728 1.096100 3.925295 2.185923 3.448840 6.529664 5.509604 5.363178 8.497546 7.779201 8.019522 5.487905 3.790703 2.642511 4.340880 0.000000 5.526009 11.012417 7.474342 6.899551 9.083715 9.009024 7.645020 9.753756 10.011654 7.704389 4.724510 3.446751 2.179111 3.924972 1.095679 3.443082 2.179626 8.937748 7.160295 7.913799 10.987614 10.226089 9.770005 9.750803 4.775051 5.462833 2.508842 5.020963 0.000000 5.040085 9.903085 5.475576 6.249907 7.639365 8.700227 7.408005 8.769092 9.943560 6.282713 4.700768 3.445375 3.920976 2.175390 3.441911 1.095661 2.180562 8.915339 7.554739 7.422341 10.831463 9.938454 10.176849 7.912762 5.598562 4.868244 5.018052 2.519319 4.348185 0.000000 6.032727 11.441409 7.307571 7.435195 9.286131 9.805392 8.401758 10.221240 10.928872 7.869911 5.438734 3.931256 3.441513 3.442584 2.179490 2.182147 1.095913 9.904358 8.217801 8.487678 11.898630 10.991499 10.914848 9.752277 5.962429 5.926837 4.347321 4.355787 2.510965 2.512239 0.000000 1.3623100 0.1923292 0.1742033 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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7406 LenP2D= 24254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.06D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.434653834168 -799.226303741444 0.208350092723 -799.695191736669 -0.468887995225 -799.793713801238 -0.098522064568 -799.798999032044 -0.005285230806 -799.802491522972 -0.003492490928 -799.802710252227 -0.000218729254 -799.802730824091 -0.000020571865 -799.802735223913 -0.000004399821 -799.802725930783 0.000009293130 -799.802725943033 -0.000000012250 -799.802726202630 -0.000000259598 -799.802726316977 -0.000000114347 -799.802726341826 -0.000000024849 -799.802726342837 -0.000000001011 -799.802726342886 -0.000000000049 -799.802726342902 -0.000000000016 -799.802726343 17 7.967468023909e+02 -4.194441799791e+03 1.434378622750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.63425072e-01 -1.14672521e+00 2.41119610e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026479165 0.000047061 -0.005936016 -0.071885480 0.007218703 -0.011148721 0.041698989 0.052641559 0.009378088 -0.041960643 0.007801624 -0.014173181 0.009052073 -0.017181563 -0.001793279 0.002898720 -0.005463339 0.005954883 -0.000054613 -0.006580755 0.009947066 0.060494983 0.007100474 0.012516191 -0.011772187 -0.005819458 -0.001247546 -0.042691304 -0.048059340 -0.001026283 0.006234228 0.004705877 -0.001709347 -0.003537051 -0.000673037 0.013882772 -0.001343517 -0.002464510 0.003105147 -0.004445050 0.007028661 -0.002345384 0.007408948 -0.008367770 0.001840548 0.000874517 0.007265237 -0.007040724 0.009739556 -0.001634667 -0.003905638 0.001816748 0.003843263 -0.008888843 -0.003792900 0.007022115 0.000536420 -0.000279765 0.004134079 0.002588361 -0.000305139 0.000731635 0.001145250 0.002282081 0.002683470 -0.004243774 0.003172091 -0.004603902 0.001392351 0.002668385 -0.005093371 -0.000134931 0.001594974 -0.002298351 0.001762848 0.000632091 -0.002102622 -0.000199722 -0.002132205 -0.003188176 0.003913103 -0.002093435 0.002162484 0.000104553 0.003252674 -0.003607452 0.000934527 0.001453126 0.003104300 -0.003147642 0.004539941 -0.000352227 -0.002061078 0.071885480 0.015584169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.820159343825 -799.820186433263 -0.000027089438 -799.820186136043 0.000000297220 -799.820186539438 -0.000000403395 -799.820186552861 -0.000000013423 -799.820186561942 -0.000000009081 -799.820186562272 -0.000000000330 -799.820186562306 -0.000000000034 -799.820186562302 0.000000000004 -799.820186562 9 7.960313638250e+02 -4.167304797190e+03 1.421208650190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816187 -18.763453 -18.756629 -14.084620 -14.058209 -10.047993 -10.029727 -9.962978 -9.955834 -9.945477 -9.919993 -9.912789 -9.911440 -9.910978 -9.908871 -9.906324 -9.904645 -1.012830 -0.977609 -0.959566 -0.876225 -0.819000 -0.780102 -0.746093 -0.700077 -0.677927 -0.655006 -0.625663 -0.619979 -0.577061 -0.550600 -0.531070 -0.522137 -0.500858 -0.475705 -0.466641 -0.457187 -0.425858 -0.423403 -0.420376 -0.406022 -0.396383 -0.381118 -0.377934 -0.376129 -0.374947 -0.370298 -0.358484 -0.345620 -0.341501 -0.331651 -0.324741 -0.319672 -0.305859 -0.302511 -0.258293 -0.250737 -0.244609 -0.230835 -0.226271 -0.224240 -0.215880 -0.071605 -0.055557 -0.040812 -0.016719 0.011756 0.056741 0.067341 0.074674 0.088522 0.095593 0.097652 0.104176 0.106534 0.118774 0.123214 0.129446 0.137357 0.142171 0.150541 0.154477 0.161913 0.164475 0.172978 0.175967 0.180810 0.188655 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41.542602 29.117981 29.117240 29.117496 22.046930 22.043671 15.958365 15.957643 15.957532 15.957416 15.957037 15.955065 15.955095 15.956209 15.956160 15.955917 15.954758 15.956882 2.266970 2.491625 2.650453 2.235165 2.083000 1.531943 1.632499 1.678020 1.609307 1.604707 1.627026 1.669120 1.796704 1.432055 1.514694 1.464282 1.537160 1.330369 1.135220 1.452401 1.275771 1.462071 1.494646 1.314694 1.643192 1.669681 1.575948 1.894006 1.373535 1.353754 1.486431 1.436124 1.718313 1.547386 1.103423 1.369994 1.522275 1.382020 2.104134 2.177864 2.364909 1.199311 1.412865 2.278546 2.190670 2.218959 1.721193 1.388110 2.391983 2.592785 1.621003 1.666252 1.570101 1.296416 1.601989 1.303288 1.275421 1.567912 1.564127 1.708613 1.155256 1.183192 1.547556 1.314521 1.412464 1.483332 1.313749 1.439358 1.541938 1.336823 1.509239 1.687387 1.356086 0.979026 1.193206 1.830769 1.511186 1.318326 1.825021 1.457171 1.391975 1.529835 1.639315 1.525762 1.798933 1.502561 1.588190 1.422172 1.639116 1.647272 2.077852 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N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.237229 -0.186025 -0.203316 -0.065621 -0.420703 -0.170144 -0.397090 0.166080 -0.715279 0.221527 -0.426056 0.477521 -0.453722 -0.353009 -0.222786 -0.225896 -0.238670 0.264036 0.244978 0.234781 0.257791 0.223203 0.220702 0.351933 0.215607 0.245175 0.237440 0.260121 0.230303 0.231432 0.232917 0.00000 -10.04799 -10.02973 -9.96298 -9.95583 -9.94548 -9.91999 -9.91279 -9.91144 -9.91098 -9.90887 -9.90632 -9.90464 -1.01283 -0.97761 -0.95957 -0.87622 -0.81900 -0.78010 -0.74609 -0.70008 -0.67793 -0.65501 -0.62566 -0.61998 -0.57706 -0.55060 -0.53107 -0.52214 -0.50086 -0.47570 -0.46664 -0.45719 -0.42586 -0.42340 -0.42038 -0.40602 -0.39638 -0.38112 -0.37793 -0.37613 -0.37495 -0.37030 -0.35848 -0.34562 -0.34150 -0.33165 -0.32474 -0.31967 -0.30586 -0.30251 -0.25829 -0.25074 -0.24461 -0.23084 -0.22627 -0.22424 -0.21588 -0.07160 -0.05556 -0.04081 -0.01672 0.01176 0.05674 0.06734 0.07467 0.08852 0.09559 0.09765 0.10418 0.10653 0.11877 0.12321 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81619 -18.76345 -18.75663 -14.08462 -14.05821 -10.04799 -10.02973 -9.96298 -9.95583 -9.94548 -9.91999 -9.91279 -9.91144 -9.91098 -9.90887 -9.90632 -9.90464 -1.01283 -0.97761 -0.95957 -0.87622 -0.81900 -0.78010 -0.74609 -0.70008 -0.67793 -0.65501 -0.62566 -0.61998 -0.57706 -0.55060 -0.53107 -0.52214 -0.50086 -0.47570 -0.46664 -0.45719 -0.42586 -0.42340 -0.42038 -0.40602 -0.39638 -0.38112 -0.37793 -0.37613 -0.37495 -0.37030 -0.35848 -0.34562 -0.34150 -0.33165 -0.32474 -0.31967 -0.30586 -0.30251 -0.25829 -0.25074 -0.24461 -0.23084 -0.22627 -0.22424 -0.21588 -0.07160 -0.05556 -0.04081 -0.01672 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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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.216905 -0.223170 -0.254143 -0.077279 -0.399154 -0.165184 -0.386958 0.159536 -0.693118 0.233567 -0.421944 0.459844 -0.429176 -0.349544 -0.220380 -0.218473 -0.231444 0.264771 0.245526 0.238334 0.259143 0.219562 0.211979 0.357275 0.207907 0.240822 0.229978 0.272480 0.227419 0.228995 0.229739 0.00000 5.53572397e-01 -1.38493141e+00 2.90717854e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4070 -3.5201 0.7389 3.8623 -105.9680 -94.9348 -98.8197 5.4960 -0.3909 -3.9718 -6.0605 4.9727 1.0878 5.4960 -0.3909 -3.9718 191.5062 9.4239 -13.1650 -6.5409 -27.5155 -22.0216 -14.6693 6.5756 -3.4436 -13.8857 -7215.4446 -919.4194 -248.4655 69.3169 -153.2646 -80.6285 -8.2806 -29.7854 16.9775 -1170.2867 -1202.3569 -195.3099 -51.5195 -10.7842 -8.1887 0 -799.8201866 6.531E-9 1.309E-5 -4.5058274,3.6970524,0.808775,4.0861486,-0.2906579,-2.9529442 C01 [X(C12H14N2O3)] 0.5535724 -1.3849314 0.2907179 @ 0.000038365 0.000002557 0.000020408 -0.000001557 0.000001601 0.000005493 -0.000025612 -0.000028179 0.000000670 -0.000037674 -0.000007310 -0.000005068 -0.000026787 -0.000023047 0.000001719 0.000004608 -0.000012283 0.000000095 0.000005301 0.000007541 0.000003259 0.000000248 0.000024798 0.000000872 0.000000276 0.000009404 0.000002219 0.000060027 0.000041269 0.000009368 -0.000031164 -0.000001376 -0.000041134 0.000012210 -0.000004465 0.000002550 -0.000004465 -0.000000868 -0.000000856 -0.000002960 -0.000001626 -0.000001299 0.000001123 -0.000003743 -0.000002633 0.000002072 -0.000002407 -0.000000025 0.000000737 -0.000004067 -0.000002723 -0.000000768 0.000003822 -0.000000173 -0.000004867 0.000001588 -0.000000185 -0.000000848 0.000003282 0.000000617 -0.000002234 0.000002825 0.000000597 -0.000001383 0.000005135 -0.000002272 -0.000002418 0.000001007 -0.000001387 0.000006372 0.000007079 0.000004616 0.000004474 -0.000003820 0.000003815 0.000004774 -0.000003321 0.000009034 -0.000000798 -0.000004978 -0.000003190 0.000000898 -0.000000446 0.000001131 -0.000000196 -0.000005295 -0.000004379 0.000001017 -0.000000836 0.000000878 0.000001228 -0.000003843 -0.000002016 220.13999999999993 AuxInfo=1/0/N:9,17,15,16,13,14,7,11,6,12,8,10,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:31OO1O1NNCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;;s4s6;s2s5s6;s6;s3s4s5;s1;s11;s12;s12;s13;s14;s15s16;s6;s7;s7;s9;s9;s9;s5;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000206671 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:9,17,15,16,13,14,7,11,6,12,8,10,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:31OO1O1NNCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;;s4s6;s2s5s6;s6;s3s4s5;s1;s11;s12;s12;s13;s14;s15s16;s6;s7;s7;s9;s9;s9;s5;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10280.inp" -scrdir="/scratch/" chk=000206671-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 000206671 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000100 0.000021 0.049443 0.015323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.014355e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.2445779299 198 464 198 62 62 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 31 31 31 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 0 220.13999999999993 AuxInfo=1/0/N:9,17,15,16,13,14,7,11,6,12,8,10,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:31OO1O1NNCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;;s4s6;s2s5s6;s6;s3s4s5;s1;s11;s12;s12;s13;s14;s15s16;s6;s7;s7;s9;s9;s9;s5;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.538513 0.000000 2.776799 4.658929 0.000000 1.455815 4.117040 2.361820 0.000000 3.659953 2.319357 2.343281 2.361111 0.000000 3.781717 2.476081 4.204820 2.470241 2.482001 0.000000 2.441494 3.701010 3.667657 1.476080 2.774238 1.545313 0.000000 4.287502 1.259015 3.668755 2.860185 1.406313 1.538032 2.542526 0.000000 4.992215 2.893203 5.648965 3.843895 3.769211 1.540768 2.555394 2.540422 0.000000 2.401973 3.670109 1.259516 1.398437 1.427360 2.950524 2.504383 2.550376 4.392134 0.000000 1.514342 6.429721 3.202942 2.432098 4.488165 4.678597 3.570391 5.189703 5.989994 3.165129 0.000000 2.413439 7.765973 4.048569 3.700250 5.711259 6.045111 4.779325 6.523180 7.285879 4.307149 1.507628 0.000000 3.463432 8.877946 5.438892 4.777248 6.951459 6.933037 5.628089 7.621826 8.041224 5.585970 2.547510 1.415952 0.000000 3.024304 8.112844 3.876697 4.249357 5.896348 6.712234 5.452782 6.919651 7.999071 4.476888 2.526580 1.419523 2.449153 0.000000 4.633312 10.134039 6.431852 6.021562 8.129536 8.245497 6.879996 8.879742 9.328444 6.729490 3.843904 2.455192 1.413918 2.829294 0.000000 4.308776 9.465895 5.174467 5.606503 7.243207 8.055224 6.731150 8.279708 9.286077 5.836896 3.826267 2.453197 2.825317 1.410846 2.449365 0.000000 4.976056 10.397793 6.322744 6.370040 8.256936 8.741688 7.359674 9.170620 9.890659 6.836134 4.342841 2.835345 2.448118 2.450027 1.413682 1.416092 0.000000 4.010182 2.950049 4.436991 2.736196 2.924558 1.110729 2.162859 2.124621 2.173368 3.266521 4.562632 6.024834 6.841676 6.829097 8.216432 8.201338 8.818054 0.000000 2.585158 4.595955 4.449163 2.092756 3.803421 2.185422 1.101934 3.490459 2.858815 3.380709 3.492001 4.642909 5.237605 5.546974 6.515432 6.760546 7.183370 2.453870 0.000000 2.792543 3.922830 3.980873 2.138309 3.100617 2.197033 1.110580 2.901111 2.759858 2.912381 4.177165 5.162161 6.012997 5.656214 7.139874 6.835012 7.501316 3.092502 1.790138 0.000000 5.903671 2.602313 6.209401 4.640555 4.102618 2.180006 3.507837 2.718030 1.101916 4.978742 6.816476 8.178047 8.974986 8.872470 10.291164 10.196184 10.846096 2.540140 3.866503 3.763938 0.000000 5.168055 3.135530 5.823822 4.131958 3.978036 2.194053 2.793907 2.867625 1.104819 4.607862 6.363906 7.537336 8.318455 8.126091 9.524598 9.350349 9.992588 3.100209 3.213391 2.538268 1.781068 0.000000 5.170178 3.945861 6.279562 4.212121 4.630525 2.189961 2.843260 3.498632 1.104399 5.027925 6.063770 7.321385 7.897099 8.186970 9.188228 9.432503 9.886749 2.490284 2.705125 3.133106 1.795254 1.792815 0.000000 4.452450 2.525423 2.511218 3.272467 1.025686 3.415914 3.788134 2.084127 4.589662 2.074469 5.190477 6.326777 7.638074 6.332268 8.754101 7.637133 8.754694 3.806483 4.826393 4.016158 4.767255 4.734879 5.524195 0.000000 2.142889 6.594646 4.047783 2.785444 4.922320 4.603371 3.605206 5.371850 5.808505 3.766836 1.106143 2.185986 2.676028 3.462977 4.085188 4.635763 4.885168 4.300476 3.237320 4.370491 6.619714 6.313661 5.705881 5.719889 0.000000 2.120457 6.144155 2.602098 2.534193 4.099537 4.732414 3.891056 4.966533 6.180169 2.805888 1.103753 2.173198 3.343246 2.779519 4.535756 4.135451 4.852515 4.527472 4.037881 4.577580 6.880329 6.618125 6.393623 4.653698 1.814414 0.000000 3.704826 8.882417 5.913345 4.874365 7.141112 6.767806 5.535927 7.635537 7.780466 5.863157 2.761547 2.179170 1.097096 3.443373 2.179492 3.922397 3.441819 6.568606 4.960049 6.025472 8.701221 8.145786 7.502050 7.913945 2.428994 3.631571 0.000000 2.928286 7.457706 3.009741 3.895616 5.176068 6.345048 5.199816 6.324162 7.687908 3.801899 2.712125 2.173482 3.436728 1.096100 3.925296 2.185923 3.448840 6.529664 5.509604 5.363178 8.497546 7.779202 8.019522 5.487905 3.790703 2.642511 4.340880 0.000000 5.526008 11.012417 7.474342 6.899551 9.083715 9.009024 7.645020 9.753757 10.011654 7.704388 4.724510 3.446750 2.179111 3.924972 1.095679 3.443081 2.179626 8.937747 7.160295 7.913799 10.987614 10.226089 9.770004 9.750802 4.775051 5.462833 2.508842 5.020963 0.000000 5.040085 9.903085 5.475576 6.249907 7.639365 8.700227 7.408005 8.769093 9.943560 6.282713 4.700769 3.445375 3.920977 2.175390 3.441911 1.095662 2.180562 8.915339 7.554739 7.422342 10.831464 9.938455 10.176849 7.912762 5.598563 4.868244 5.018051 2.519320 4.348184 0.000000 6.032727 11.441409 7.307571 7.435195 9.286130 9.805392 8.401758 10.221240 10.928872 7.869911 5.438734 3.931256 3.441513 3.442584 2.179489 2.182147 1.095912 9.904357 8.217801 8.487677 11.898630 10.991499 10.914847 9.752277 5.962428 5.926837 4.347320 4.355787 2.510965 2.512238 0.000000 C12H14N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:9,17,15,16,13,14,7,11,6,12,8,10,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.1,16.1/rA:31OO1O1NNCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;;s4s6;s2s5s6;s6;s3s4s5;s1;s11;s12;s12;s13;s14;s15s16;s6;s7;s7;s9;s9;s9;s5;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3623101 0.1923292 0.1742033 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= 8515 NPrTT= 43764 LenC2= 7406 LenP2D= 24254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.06D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.448244452374 -799.116170991812 0.332073460562 -799.672912132790 -0.556741140978 -799.813154398340 -0.140242265551 -799.817010552230 -0.003856153889 -799.819899939460 -0.002889387230 -799.820036818348 -0.000136878888 -799.820063410875 -0.000026592526 -799.820073690403 -0.000010279528 -799.820199978603 -0.000126288200 -799.820198898966 0.000001079637 -799.820200364038 -0.000001465072 -799.820200359397 0.000000004641 -799.820200390808 -0.000000031411 -799.820200396174 -0.000000005365 -799.820200396291 -0.000000000117 -799.820200396272 0.000000000019 -799.820200396286 -0.000000000014 -799.820200396 18 7.960312905908e+02 -4.167304575095e+03 1.421208506178e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024023. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.78D-15 1.04D-09 XBig12= 3.55D+02 7.15D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 1.57D+02 2.59D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 4.55D-01 7.65D-02. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 3.42D-04 2.22D-03. 67 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 6.48D-08 1.97D-05. 5 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 3.94D-12 2.24D-07. 2 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 8.54D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 446 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.688 0.649 146.095 -8.913 -10.476 89.703 368.585 1.404 288.340 -23.139 -31.112 153.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1738.600S 2017-11-14T14:10:05.000+01:00 -18.81619 -18.76345 -18.75663 -14.08463 -14.05821 -10.04800 -10.02973 -9.96298 -9.95583 -9.94548 -9.91999 -9.91279 -9.91144 -9.91098 -9.90887 -9.90632 -9.90465 -1.01283 -0.97761 -0.95957 -0.87623 -0.81900 -0.78010 -0.74609 -0.70008 -0.67793 -0.65501 -0.62566 -0.61998 -0.57706 -0.55060 -0.53107 -0.52214 -0.50086 -0.47571 -0.46664 -0.45719 -0.42586 -0.42340 -0.42038 -0.40602 -0.39638 -0.38112 -0.37793 -0.37613 -0.37495 -0.37030 -0.35848 -0.34562 -0.34150 -0.33165 -0.32474 -0.31967 -0.30586 -0.30251 -0.25829 -0.25074 -0.24461 -0.23084 -0.22627 -0.22424 -0.21588 -0.07160 -0.05556 -0.04081 -0.01672 0.01175 0.05674 0.06734 0.07467 0.08852 0.09559 0.09765 0.10417 0.10653 0.11877 0.12321 0.12945 0.13735 0.14217 0.15054 0.15447 0.16191 0.16447 0.17298 0.17596 0.18081 0.18865 0.19774 0.21245 0.22057 0.22774 0.24179 0.24606 0.25542 0.26257 0.26540 0.26987 0.27861 0.29189 0.29632 0.30702 0.31245 0.32125 0.32912 0.33723 0.34007 0.34777 0.35678 0.35819 0.36246 0.36818 0.37994 0.38237 0.40069 0.40280 0.40669 0.40908 0.41583 0.42552 0.42630 0.44633 0.45014 0.45960 0.47706 0.48290 0.49338 0.50551 0.52206 0.54064 0.57237 0.60075 0.60494 0.61938 0.62287 0.65375 0.66519 0.68942 0.69519 0.71629 0.72378 0.74799 0.75192 0.77659 0.78466 0.79765 0.82725 0.85073 0.86649 0.86827 0.88823 0.89857 0.90758 0.91248 0.93824 0.95268 0.95650 0.97208 0.99573 1.01444 1.02930 1.04371 1.06041 1.08494 1.09456 1.12538 1.13302 1.13788 1.15426 1.18256 1.20462 1.24934 1.29048 1.31383 1.32664 1.39470 1.45903 1.48352 1.64370 1.68078 1.74638 22.29826 22.34496 22.41683 22.52087 22.52704 22.55098 22.58935 22.59691 22.63580 22.65043 22.67257 22.77306 31.43367 31.46178 41.48903 41.53530 41.54260 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 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.216911 -0.223163 -0.254142 -0.077286 -0.399118 -0.165183 -0.387059 0.159521 -0.693118 0.233537 -0.421846 0.459826 -0.429188 -0.349519 -0.220383 -0.218500 -0.231426 0.264784 0.245553 0.238361 0.259146 0.219563 0.211980 0.357271 0.207893 0.240800 0.229986 0.272466 0.227419 0.229005 0.229730 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 O O O N N C C C C C C C C C C C C -0.216911 -0.223163 -0.254142 -0.077286 -0.041847 0.099600 0.096856 0.159521 -0.002429 0.233537 0.026847 0.459826 -0.199202 -0.077053 0.007036 0.010505 -0.001696 0.00000 5.36614935e-01 -1.40305266e+00 2.29187161e-01 2.25688240e+02 6.48770818e-01 1.46094815e+02 -8.91338865e+00 -1.04761293e+01 8.97033574e+01 -4.6084 -2.1722 -0.0008 -0.0008 -0.0003 7.7092 11.4334 30.9312 36.7404 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3590 30.7792 36.7052 68.9647 93.3074 106.1246 157.8451 172.0566 188.2255 218.9645 267.5341 282.8721 314.9553 347.0076 365.8763 379.0853 403.2693 408.6095 460.3334 495.2051 581.3375 583.6546 616.7447 643.0932 674.3835 700.9401 716.0942 724.2597 753.3958 761.0020 794.4423 829.0159 856.8314 879.7154 913.3525 930.2194 952.0802 980.1316 984.3012 990.4602 1000.6395 1021.8062 1026.4706 1087.6406 1089.0452 1108.2153 1150.0552 1161.8793 1172.8293 1176.8341 1187.5500 1208.2532 1226.3618 1230.3424 1269.6075 1312.0129 1325.6072 1335.6371 1349.5259 1366.8820 1378.5262 1387.5596 1396.8010 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