Gaussian 09 GINC-KIMIK2074 CBGUSER 000265380 EM64L-G09RevD.01 5-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 250.19069999999988 0 1 AuxInfo=1/0/N:20,19,18,8,17,16,15,14,9,7,5,6,13,12,11,10,3,4,2,1/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,20.1/rA:39O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2s5;s2;s7;s3s8;s1s3s4;s4;s11;s12;s11;s12;s13;s13;s14s16;s15;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5893.inp" -scrdir="/scratch/" chk=000265380.chk nprocshared=4 mem=3GB #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 000265380 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 16 14 14 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 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 10 5 6 7 9 10 31 10 11 32 6 21 22 23 24 8 25 26 9 27 28 29 30 12 14 13 15 16 17 18 33 19 34 18 35 20 36 37 20 38 39 1.2187 1.495 1.4951 1.4873 1.4889 1.4235 1.0195 1.4206 1.4305 1.0246 1.5133 1.0941 1.0898 1.0898 1.0942 1.5363 1.1138 1.1108 1.5331 1.1081 1.112 1.1194 1.1136 1.4502 1.3815 1.4198 1.4303 1.4297 1.4332 1.4189 1.0964 1.3727 1.0906 1.3721 1.0875 1.3714 1.0893 1.0908 1.4244 1.0883 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 6 9 9 10 10 10 11 2 2 6 6 21 2 2 5 5 23 2 2 2 8 8 25 7 7 7 9 9 27 3 3 3 8 8 29 1 1 3 4 4 12 11 11 13 12 12 16 11 11 18 12 12 19 13 13 18 13 13 20 14 14 16 15 15 20 17 17 19 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 7 10 31 31 11 32 32 21 22 21 22 22 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 3 4 4 12 14 14 13 15 15 16 17 17 18 33 33 19 34 34 18 35 35 20 36 36 16 37 37 20 38 38 19 39 39 117.6804 117.2776 116.7551 113.7834 118.7895 124.9466 118.8428 115.6191 114.913 121.4123 120.3112 120.2944 111.4012 121.5605 114.8368 120.3326 120.2888 111.3546 109.0172 105.8699 114.53 110.7642 110.1037 106.45 112.2602 109.8575 109.906 109.5917 110.4601 104.48 112.8865 109.0256 106.9228 109.9394 111.379 106.4334 122.1172 124.1247 113.6699 117.3047 122.2057 120.4792 118.0846 123.3885 118.5269 120.1178 119.2794 120.6028 120.2108 121.1464 118.6425 121.1103 119.1825 119.7072 120.1312 118.8406 121.0282 120.7257 118.3917 120.8826 120.9757 118.1686 120.8557 120.2328 120.9314 118.8358 120.1247 121.031 118.8443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 7 7 7 7 5 5 5 6 6 6 10 10 10 31 31 31 9 9 31 31 11 11 32 32 10 10 32 32 21 21 22 22 2 2 2 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 4 4 14 14 4 4 12 12 11 11 15 15 11 11 13 13 12 12 17 17 12 12 16 16 11 11 33 33 12 12 34 34 13 13 35 35 13 13 36 36 15 15 38 38 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 5 5 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 21 22 23 24 8 25 26 8 25 26 8 29 30 8 29 30 1 4 1 4 1 3 1 3 12 14 12 14 23 24 23 24 9 27 28 9 27 28 9 27 28 3 29 30 3 29 30 3 29 30 13 15 13 15 18 33 18 33 16 17 16 17 19 34 19 34 18 35 18 35 20 36 20 36 16 37 16 37 20 38 20 38 14 37 14 37 19 39 19 39 17 39 17 39 140.6765 1.6449 -0.9743 -140.0178 -79.8268 160.975 44.0165 -149.3875 91.4142 -25.5443 99.9582 -22.5296 -137.2196 -44.2915 -166.7794 78.5306 15.7257 -167.5599 158.1333 -25.1523 2.9365 -173.7018 173.7121 -2.9263 173.8036 -7.3703 2.7625 -178.4114 -146.0458 0.0886 0.163 146.2974 -164.3919 73.3962 -41.0301 -48.2873 -170.4992 75.0746 69.1821 -53.0297 -167.456 80.1321 -157.8928 -40.17 -157.5053 -35.5302 82.1927 -42.9186 79.0565 -163.2206 178.5022 -1.5439 -0.3453 179.6086 -178.5262 1.6753 0.2635 -179.535 0.1929 -179.8783 -179.7633 0.1655 179.9257 -0.1137 -0.1206 179.84 0.0396 179.9792 -179.8883 0.0513 -0.0909 179.915 179.8376 -0.1565 -0.0223 179.9686 179.7812 -0.2279 -0.0031 179.9921 -179.9635 0.0317 -0.1309 179.8785 179.9309 -0.0597 -0.0341 179.99 179.9598 -0.0161 0.082 -179.9415 -179.9132 0.0633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10248 LenP2D= 32266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.82D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00234 0.00307 0.00558 0.00605 0.00749 0.01245 0.01331 0.01388 0.01611 0.01680 0.01710 0.01733 0.01876 0.01942 0.01969 0.02011 0.02060 0.02095 0.02103 0.02132 0.02176 0.02249 0.02277 0.02475 0.03409 0.03455 0.03621 0.03989 0.04245 0.04598 0.04756 0.04966 0.05271 0.05426 0.05579 0.08442 0.08959 0.09541 0.10560 0.12076 0.12219 0.12534 0.12953 0.14314 0.15553 0.15895 0.15997 0.16000 0.16000 0.16000 0.16003 0.16015 0.16039 0.16121 0.17842 0.21804 0.21956 0.22077 0.22100 0.22138 0.22536 0.22557 0.22885 0.23445 0.24512 0.24931 0.25221 0.26248 0.26870 0.28979 0.29335 0.30242 0.31613 0.31854 0.32209 0.32257 0.32367 0.32473 0.32818 0.33445 0.33810 0.33937 0.34314 0.34342 0.34730 0.34773 0.34826 0.34857 0.34894 0.34987 0.35035 0.35305 0.36156 0.37479 0.38512 0.39450 0.39927 0.40049 0.41451 0.41699 0.42773 0.43461 0.44104 0.45001 0.46603 0.48567 0.49660 0.52092 0.61235 0.86083 RFO step: Lambda=-9.99580827D-08. 1 2 3 0.00191131 0.00000299 0.00000000 0.00000101 0.00000082 0.00000082 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.39510 2.85179 2.84902 2.81268 2.78133 2.64284 1.92841 2.66299 2.68214 1.92702 2.87728 2.06786 2.07847 2.07831 2.06782 2.91064 2.09449 2.11936 2.92128 2.09438 2.08801 2.08486 2.09623 2.74788 2.65599 2.74205 2.71396 2.70735 2.71146 2.69264 2.06165 2.64144 2.07452 2.63544 2.07067 2.63639 2.07229 2.07019 2.69980 2.07011 2.06969 2.01899 2.02705 2.11305 2.06592 2.10378 2.23615 2.03189 2.01514 2.01519 2.06241 2.10020 2.04246 2.00751 2.06453 2.01622 2.04074 2.09947 2.00677 1.92125 1.86380 1.96483 1.92279 1.91086 1.87931 1.98150 1.90254 1.90612 1.89028 1.91134 1.86869 1.98648 1.84830 1.90549 1.91418 1.92357 1.88180 2.13544 2.17530 1.97244 2.05363 2.13416 2.09540 2.06705 2.15929 2.05684 2.09397 2.08065 2.10857 2.09981 2.07584 2.10754 2.12323 2.11687 2.04307 2.09251 2.07863 2.11205 2.11924 2.06381 2.10014 2.11760 2.06777 2.09781 2.09891 2.09322 2.09105 2.08749 2.10359 2.09209 2.46872 -0.00697 -0.00384 -2.48280 -1.52757 2.66847 0.60961 -2.71902 1.47702 -0.58184 1.88489 -0.21922 -2.24110 -1.22506 2.95401 0.93213 0.03133 -3.11476 3.14060 -0.00549 0.00901 -3.12796 -3.13453 0.01168 -3.11644 0.02778 0.02708 -3.11188 -2.58014 -0.00239 0.00391 2.58166 -3.13117 1.04332 -0.99287 -1.08028 3.09422 1.05803 0.98329 -1.12539 3.12160 1.15557 -3.06089 -0.99177 -3.01204 -0.94532 1.12380 -0.97984 1.08688 -3.12719 -3.13111 0.01145 0.00792 -3.13271 3.13465 -0.00901 -0.00425 3.13528 -0.00572 3.13754 3.13497 -0.00496 -3.13822 0.01081 0.00434 -3.12982 -0.00018 -3.14051 3.13972 -0.00061 0.00196 -3.14070 -3.13796 0.00257 -0.00187 3.14149 -3.14136 0.00200 -0.00057 -3.13973 3.13388 -0.00528 0.00409 -3.13931 -3.13879 0.00100 0.00188 3.14130 -3.13862 0.00079 -0.00261 3.14114 3.13655 -0.00288 -0.00004 0.00001 0.00005 0.00000 0.00004 0.00002 0.00000 0.00001 0.00006 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 0.00003 0.00005 -0.00004 0.00002 -0.00005 -0.00006 -0.00010 0.00007 0.00006 0.00006 -0.00005 -0.00008 -0.00009 -0.00005 0.00006 0.00007 -0.00006 0.00004 -0.00003 0.00002 0.00007 0.00001 -0.00005 -0.00005 -0.00005 -0.00009 -0.00007 -0.00006 -0.00013 0.00003 -0.00007 -0.00005 -0.00010 -0.00005 -0.00009 -0.00005 -0.00003 -0.00010 -0.00005 -0.00005 -0.00008 0.00005 -0.00005 -0.00005 0.00007 -0.00004 0.00005 -0.00001 0.00000 -0.00009 0.00011 -0.00022 0.00012 -0.00006 0.00005 -0.00015 -0.00001 0.00011 0.00001 -0.00002 0.00014 0.00007 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0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00011 0.00010 -0.00001 0.00003 -0.00010 -0.00006 0.00005 0.00006 0.00008 0.00009 0.00005 0.00003 0.00004 0.00002 -0.00004 -0.00002 -0.00008 -0.00006 -0.00006 0.00004 0.00011 0.00001 0.00012 0.00008 0.00002 0.00004 0.00014 -0.00005 0.00011 -0.00001 0.00004 0.00003 0.00000 -0.00005 -0.00004 0.00005 -0.00003 0.00001 0.00001 -0.00006 -0.00002 0.00003 -0.00001 0.00001 0.00006 0.00000 0.00002 0.00006 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00003 -0.00012 -0.00005 0.00000 -0.00011 0.00008 0.00008 0.00004 -0.00013 -0.00015 -0.00028 0.00019 -0.00002 0.00012 -0.00018 -0.00009 0.00005 0.00001 0.00012 0.00013 -0.00012 0.00000 -0.00006 0.00000 0.00004 0.00003 -0.00007 0.00015 0.00004 -0.00006 -0.00010 0.00016 0.00000 -0.00011 -0.00006 0.00004 -0.00004 -0.00008 -0.00001 0.00009 -0.00008 0.00003 0.00006 -0.00004 0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00001 -0.00007 0.00006 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00006 -0.00005 -0.00002 0.00004 -0.00002 0.00002 -0.00002 0.00000 -0.00029 0.00012 -0.00025 -0.00007 -0.00019 -0.00012 -0.00009 -0.00015 -0.00008 -0.00005 -0.00264 -0.00266 -0.00256 -0.00198 -0.00200 -0.00189 0.00078 0.00072 0.00009 0.00004 0.00101 0.00106 0.00088 0.00094 -0.00142 -0.00154 -0.00130 -0.00142 -0.00052 -0.00014 0.00007 0.00045 -0.00049 -0.00051 -0.00044 -0.00059 -0.00061 -0.00054 -0.00058 -0.00060 -0.00053 0.00031 0.00037 0.00031 0.00027 0.00033 0.00027 0.00015 0.00021 0.00015 -0.00059 -0.00049 -0.00048 -0.00037 0.00026 0.00051 0.00014 0.00039 0.00044 0.00037 0.00034 0.00027 -0.00039 -0.00075 -0.00029 -0.00065 -0.00007 -0.00008 0.00001 0.00000 -0.00005 -0.00011 -0.00012 -0.00018 0.00025 0.00006 -0.00001 -0.00020 0.00008 -0.00008 0.00043 0.00026 -0.00028 -0.00009 -0.00027 -0.00007 -0.00017 0.00000 -0.00010 0.00006 0.00015 -0.00001 0.00031 0.00015 0.00000 0.00007 0.00017 -0.00003 0.00014 0.00003 -0.00004 -0.00007 0.00020 0.00001 0.00017 -0.00007 -0.00004 -0.00006 -0.00005 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00006 -0.00004 -0.00003 -0.00007 -0.00004 -0.00007 0.00002 -0.00008 -0.00003 -0.00007 -0.00003 -0.00008 -0.00003 -0.00002 -0.00007 -0.00004 -0.00002 -0.00020 0.00000 -0.00004 -0.00015 0.00016 0.00004 0.00010 -0.00014 -0.00015 -0.00037 0.00030 -0.00023 0.00024 -0.00025 -0.00004 -0.00009 0.00000 0.00023 0.00013 -0.00014 0.00014 0.00002 0.00001 -0.00018 -0.00006 -0.00004 0.00016 0.00018 -0.00009 -0.00016 0.00005 0.00014 -0.00019 -0.00006 0.00010 -0.00004 -0.00009 -0.00010 0.00019 -0.00008 -0.00001 0.00009 -0.00005 0.00004 0.00001 -0.00003 -0.00004 0.00007 -0.00007 -0.00006 0.00013 0.00002 -0.00009 0.00007 0.00007 0.00004 -0.00010 0.00001 0.00007 -0.00008 0.00000 0.00012 -0.00012 -0.00004 -0.00002 0.00007 0.00004 -0.00011 0.00006 -0.00052 -0.00021 -0.00022 -0.00023 -0.00051 -0.00053 -0.00030 -0.00047 -0.00048 -0.00026 -0.00339 -0.00344 -0.00337 -0.00246 -0.00252 -0.00245 0.00158 0.00153 0.00063 0.00058 0.00180 0.00186 0.00202 0.00207 -0.00162 -0.00172 -0.00184 -0.00194 -0.00058 -0.00025 0.00007 0.00040 0.00018 0.00002 0.00014 0.00010 -0.00006 0.00007 -0.00009 -0.00026 -0.00013 0.00082 0.00099 0.00096 0.00086 0.00102 0.00100 0.00072 0.00089 0.00086 -0.00046 -0.00038 -0.00036 -0.00028 0.00017 0.00031 0.00007 0.00020 0.00036 0.00029 0.00029 0.00022 -0.00031 -0.00058 -0.00023 -0.00050 -0.00007 -0.00011 0.00000 -0.00004 -0.00005 -0.00010 -0.00012 -0.00017 0.00024 0.00004 0.00010 -0.00010 0.00007 -0.00006 0.00033 0.00020 -0.00024 -0.00003 -0.00019 0.00001 -0.00012 0.00003 -0.00007 0.00008 0.00011 -0.00004 0.00024 0.00009 2.39510 2.85187 2.84918 2.81265 2.78147 2.64287 1.92837 2.66292 2.68234 1.92703 2.87745 2.06779 2.07843 2.07825 2.06778 2.91064 2.09452 2.11935 2.92129 2.09436 2.08804 2.08488 2.09622 2.74786 2.65593 2.74201 2.71393 2.70728 2.71142 2.69258 2.06167 2.64135 2.07450 2.63537 2.07064 2.63632 2.07227 2.07017 2.69973 2.07007 2.06967 2.01879 2.02705 2.11302 2.06577 2.10394 2.23619 2.03199 2.01501 2.01505 2.06203 2.10049 2.04223 2.00775 2.06429 2.01619 2.04065 2.09947 2.00700 1.92139 1.86366 1.96497 1.92281 1.91087 1.87913 1.98144 1.90249 1.90628 1.89046 1.91125 1.86853 1.98653 1.84844 1.90530 1.91412 1.92367 1.88175 2.13535 2.17520 1.97262 2.05355 2.13414 2.09549 2.06700 2.15933 2.05685 2.09393 2.08061 2.10864 2.09975 2.07577 2.10766 2.12325 2.11678 2.04313 2.09258 2.07867 2.11194 2.11924 2.06388 2.10006 2.11760 2.06790 2.09768 2.09887 2.09320 2.09111 2.08754 2.10349 2.09216 2.46820 -0.00717 -0.00405 -2.48303 -1.52809 2.66794 0.60931 -2.71949 1.47654 -0.58209 1.88151 -0.22265 -2.24446 -1.22753 2.95149 0.92969 0.03290 -3.11323 3.14123 -0.00491 0.01082 -3.12611 -3.13251 0.01375 -3.11806 0.02606 0.02525 -3.11382 -2.58072 -0.00264 0.00398 2.58206 -3.13099 1.04334 -0.99273 -1.08017 3.09416 1.05809 0.98320 -1.12565 3.12147 1.15639 -3.05990 -0.99081 -3.01119 -0.94430 1.12479 -0.97912 1.08777 -3.12633 -3.13156 0.01107 0.00756 -3.13299 3.13482 -0.00870 -0.00418 3.13548 -0.00536 3.13783 3.13526 -0.00474 -3.13853 0.01023 0.00410 -3.13032 -0.00025 -3.14063 3.13973 -0.00065 0.00191 -3.14080 -3.13808 0.00240 -0.00163 3.14153 -3.14126 0.00190 -0.00050 -3.13979 3.13421 -0.00508 0.00385 -3.13934 -3.13898 0.00102 0.00177 3.14133 -3.13869 0.00087 -0.00251 3.14111 3.13679 -0.00279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.008015 0.001911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.334277e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 10 5 6 7 9 10 31 10 11 32 6 21 22 23 24 8 25 26 9 27 28 29 30 12 14 13 15 16 17 18 33 19 34 18 35 20 36 37 20 38 39 1.2674 1.5091 1.5076 1.4884 1.4718 1.3985 1.0205 1.4092 1.4193 1.0197 1.5226 1.0943 1.0999 1.0998 1.0942 1.5402 1.1084 1.1215 1.5459 1.1083 1.1049 1.1033 1.1093 1.4541 1.4055 1.451 1.4362 1.4327 1.4348 1.4249 1.091 1.3978 1.0978 1.3946 1.0958 1.3951 1.0966 1.0955 1.4287 1.0955 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 6 9 9 10 10 10 11 2 2 6 6 21 2 2 5 5 23 2 2 2 8 8 25 7 7 7 9 9 27 3 3 3 8 8 29 1 1 3 4 4 12 11 11 13 12 12 16 11 11 18 12 12 19 13 13 18 13 13 20 14 14 16 15 15 20 17 17 19 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 7 10 31 31 11 32 32 21 22 21 22 22 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 3 4 4 12 14 14 13 15 15 16 17 17 18 33 33 19 34 34 18 35 35 20 36 36 16 37 37 20 38 38 19 39 39 115.6797 116.1417 121.069 118.3684 120.5375 128.1218 116.419 115.4591 115.462 118.1671 120.3324 117.0246 115.0218 118.2891 115.5211 116.9259 120.2905 114.9797 110.0796 106.7877 112.5766 110.168 109.484 107.6763 113.5318 109.0072 109.2126 108.3051 109.5115 107.0678 113.8171 105.8997 109.1764 109.6744 110.2126 107.819 122.3517 124.6355 113.0122 117.6641 122.2781 120.0576 118.4333 123.7183 117.8484 119.9754 119.2122 120.8123 120.3104 118.9366 120.7529 121.6519 121.2877 117.059 119.892 119.0967 121.0113 121.4233 118.2476 120.329 121.3297 118.4747 120.1955 120.2589 119.9328 119.8081 119.6046 120.5271 119.8682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 7 7 7 7 5 5 5 6 6 6 10 10 10 31 31 31 9 9 31 31 11 11 32 32 10 10 32 32 21 21 22 22 2 2 2 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 4 4 14 14 4 4 12 12 11 11 15 15 11 11 13 13 12 12 17 17 12 12 16 16 11 11 33 33 12 12 34 34 13 13 35 35 13 13 36 36 15 15 38 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 5 5 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 21 22 23 24 8 25 26 8 25 26 8 29 30 8 29 30 1 4 1 4 1 3 1 3 12 14 12 14 23 24 23 24 9 27 28 9 27 28 9 27 28 3 29 30 3 29 30 3 29 30 13 15 13 15 18 33 18 33 16 17 16 17 19 34 19 34 18 35 18 35 20 36 20 36 16 37 16 37 20 38 20 38 14 37 14 37 19 39 19 39 17 39 17 141.4473 -0.3992 -0.2198 -142.254 -87.5236 152.8919 34.9282 -155.7885 84.6269 -33.3368 107.9964 -12.5602 -128.4054 -70.191 169.2524 53.4072 1.795 -178.4626 179.9432 -0.3143 0.5165 -179.2191 -179.5951 0.6693 -178.5588 1.5918 1.5518 -178.2975 -147.831 -0.1369 0.2239 147.9181 -179.4031 59.778 -56.8873 -61.8953 177.2858 60.6204 56.3386 -64.4803 178.8543 66.2095 -175.3761 -56.8244 -172.5773 -54.1629 64.3888 -56.1409 62.2735 -179.1748 -179.3991 0.6561 0.4537 -179.4911 179.6023 -0.516 -0.2435 179.6382 -0.3277 179.7676 179.6203 -0.2843 -179.8065 0.6196 0.2484 -179.3254 -0.0102 -179.9381 179.8929 -0.035 0.1122 -179.9489 -179.7917 0.1472 -0.107 179.9942 -179.9865 0.1147 -0.0328 -179.8935 179.5583 -0.3024 0.2341 -179.8689 -179.8394 0.0575 0.108 179.9831 -179.8297 0.0455 -0.1498 179.9742 179.7111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 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12.728603 13.005136 9.735720 10.999390 10.564958 9.214757 8.635514 9.548268 7.865549 5.867864 4.355866 5.643137 0.000000 7.597605 11.733358 8.239251 5.910960 13.173261 12.753107 10.785532 10.431172 9.634165 7.202659 4.673071 3.474249 2.179613 4.903703 3.918807 2.700679 1.096611 4.089307 3.440573 2.166567 13.789504 13.462254 12.778678 13.092306 9.934698 11.325376 11.418294 10.012593 9.684228 10.231169 8.155553 5.993687 5.977458 5.015459 2.458169 0.000000 4.649882 10.256965 6.508357 4.642901 11.474858 11.620528 9.302884 8.315929 7.438482 5.113025 3.434169 3.948379 3.444538 2.172291 5.383325 2.163767 4.653567 1.095497 6.194985 5.892227 11.902799 11.628505 11.869191 12.146236 8.870903 9.920257 8.998832 7.800053 6.962277 8.192035 7.034991 5.483515 2.505172 6.055832 2.510150 4.795675 0.000000 7.316448 9.369306 6.626741 4.955380 10.783707 9.988394 8.441963 8.686529 8.072913 6.298115 4.709573 3.463592 3.944467 5.929002 2.163778 5.377108 3.430636 6.195320 1.095454 2.190224 11.575885 11.073479 9.764191 10.272862 7.408748 8.782453 9.780133 8.538610 8.607141 8.427797 6.023301 4.276300 6.852985 2.443966 5.983738 4.344031 7.273235 0.000000 8.394851 11.415321 8.335054 6.236990 12.870780 12.186845 10.500138 10.503650 9.804633 7.644871 5.419936 3.966558 3.462195 6.214642 3.439079 4.659144 2.167524 5.888603 2.190691 1.095233 13.584403 13.187680 12.067712 12.450409 9.512067 10.939234 11.574920 10.208723 10.127045 10.271313 7.947347 5.898774 7.288447 4.317359 4.804266 2.505192 6.814724 2.518653 0.000000 0.6869825 0.1178403 0.1044472 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= 225 225 225 225 225 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10207 LenP2D= 32083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.02D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 225 225 225 225 225 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -859.037157143284 -858.996128689147 0.041028454137 -859.279340361508 -0.283211672362 -859.249858692917 0.029481668591 -859.376166213863 -0.126307520945 -859.402834898223 -0.026668684361 -859.403432999041 -0.000598100818 -859.403588671311 -0.000155672270 -859.403603264769 -0.000014593457 -859.403773035815 -0.000169771046 -859.403776628010 -0.000003592196 -859.403775248272 0.000001379738 -859.403777430111 -0.000002181839 -859.403777498611 -0.000000068500 -859.403777500685 -0.000000002074 -859.403777500815 -0.000000000130 -859.403777500799 0.000000000016 -859.403777500843 -0.000000000045 -859.403777501 18 8.556785533226e+02 -4.799911392779e+03 1.684935492353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02004586e+00 -1.17452011e+00 -4.54645519e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 7 7 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 1 1 0.003409936 0.062075129 0.013755392 -0.005537672 -0.000391688 -0.006100029 -0.000419164 0.011701031 0.011859193 -0.000610110 0.003965291 -0.001799877 0.003912557 0.003011078 0.009746513 0.002688245 -0.011828940 0.006841872 -0.005347823 -0.004889395 0.007392622 0.002397673 0.002594634 0.005169534 -0.003996383 0.009318850 -0.011331300 -0.001654463 -0.066484475 -0.019258376 0.013603204 -0.019135000 -0.006996569 0.013901974 0.000128006 -0.003744045 -0.015785132 0.004695497 0.005624763 0.002979301 0.022131835 0.005963013 0.013893079 0.012143352 0.000011787 -0.012816786 -0.008883081 0.000955091 0.000047764 0.015305644 0.004659314 0.008001678 0.010131868 0.000409346 -0.010445966 -0.012588292 -0.000916921 -0.001482986 -0.016567884 -0.004588728 -0.000726873 -0.002508702 0.001711455 0.001507477 0.002579555 -0.009072395 0.000833882 0.005734207 -0.007896438 0.000171604 0.000277499 0.003222381 0.000920304 0.002107638 0.000651457 0.004443255 0.001706007 -0.001321933 0.001754384 -0.000946632 -0.002258716 -0.000317807 -0.001934748 -0.004478011 -0.004304495 -0.012067397 -0.000949433 0.001861725 0.000608180 0.003948655 -0.003186663 -0.005082478 -0.002077747 0.003603654 0.005390197 0.000809796 -0.002252264 -0.005757243 -0.000919177 0.001643884 -0.005499674 -0.002186507 -0.005351249 0.001264112 0.001917810 -0.004171997 0.001535904 0.001582482 -0.000964926 0.002797110 0.001101718 0.001623730 -0.004335477 -0.001804455 -0.003826551 -0.002301520 0.000366461 0.066484475 0.010879199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -859.416891512506 -859.416982499891 -0.000090987385 -859.416981349410 0.000001150481 -859.416984053909 -0.000002704499 -859.416988073622 -0.000004019713 -859.416991703258 -0.000003629636 -859.416990531972 0.000001171286 -859.416991880342 -0.000001348370 -859.416991925007 -0.000000044666 -859.416991925160 -0.000000000152 -859.416991925261 -0.000000000101 -859.416991925269 -0.000000000008 -859.416991925 12 8.551181588466e+02 -4.777915009671e+03 1.674208487719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.730625 -14.040667 -14.027454 -14.004559 -10.031235 -9.954115 -9.935208 -9.930357 -9.927842 -9.927520 -9.922091 -9.916593 -9.915823 -9.911280 -9.908162 -9.907223 -9.900752 -9.897387 -9.896369 -9.891265 -0.961136 -0.882950 -0.868692 -0.841849 -0.788993 -0.742814 -0.720499 -0.699270 -0.671507 -0.661699 -0.642695 -0.590558 -0.565437 -0.564203 -0.557774 -0.554025 -0.532031 -0.522293 -0.512143 -0.487957 -0.455713 -0.451242 -0.443436 -0.437834 -0.429644 -0.419806 -0.402938 -0.392203 -0.390324 -0.387281 -0.371369 -0.367944 -0.358123 -0.353204 -0.351004 -0.341073 -0.336600 -0.331156 -0.329092 -0.305534 -0.299648 -0.297643 -0.296575 -0.290148 -0.276052 -0.273391 -0.230955 -0.221273 -0.216063 -0.213177 -0.189511 -0.176479 -0.068394 -0.040045 -0.015942 0.017046 0.021285 0.054803 0.055778 0.061036 0.071971 0.083910 0.094261 0.095862 0.107165 0.110452 0.119234 0.127928 0.130600 0.132467 0.137775 0.139559 0.145774 0.149740 0.154578 0.158408 0.165189 0.173925 0.182071 0.192308 0.195734 0.201355 0.205934 0.214859 0.218450 0.223267 0.225765 0.236285 0.241067 0.245721 0.248545 0.255470 0.259752 0.269338 0.278099 0.281970 0.282315 0.290623 0.301792 0.304237 0.310486 0.313018 0.320689 0.321879 0.334430 0.339676 0.348714 0.350119 0.353919 0.355303 0.363828 0.368651 0.370243 0.375053 0.377360 0.382342 0.383984 0.390615 0.396215 0.400798 0.405653 0.408678 0.417720 0.420300 0.428962 0.433686 0.438091 0.451099 0.461477 0.465954 0.474599 0.489268 0.495337 0.500226 0.520086 0.527751 0.556554 0.561244 0.576440 0.582325 0.590091 0.604733 0.627656 0.630843 0.638508 0.645422 0.663335 0.683125 0.701587 0.714823 0.737136 0.760168 0.777753 0.786685 0.796222 0.817645 0.823772 0.840688 0.848675 0.880390 0.890239 0.895754 0.911990 0.929141 0.934829 0.940299 0.959247 0.969752 0.970921 0.990407 1.002737 1.010650 1.036316 1.062639 1.090581 1.093586 1.098191 1.102004 1.110849 1.125741 1.145372 1.171810 1.187581 1.199195 1.213770 1.216297 1.231182 1.251304 1.261376 1.330351 1.334718 1.391322 1.421273 1.426351 1.459870 1.488018 1.500236 1.719627 22.266443 22.395351 22.449218 22.481269 22.511972 22.568768 22.577955 22.589967 22.594891 22.625598 22.656124 22.661556 22.691214 22.720032 22.767776 22.792926 31.468190 31.504916 31.521244 41.556847 29.117643 22.044915 22.046306 22.048598 15.960232 15.956178 15.958945 15.958796 15.957793 15.957107 15.953570 15.953784 15.954642 15.955723 15.955524 15.954584 15.955322 15.957153 15.954311 15.953981 2.327675 1.727224 2.173402 1.934793 1.534369 1.521749 1.483169 1.637251 1.639483 1.623898 1.653841 1.655536 1.492377 1.511185 1.400504 1.522232 1.479706 1.421632 1.522215 1.303449 1.427292 1.027748 1.227003 1.228610 1.221028 1.275495 1.345633 1.355336 1.267296 1.280162 1.404198 1.290330 1.582232 1.517963 1.414839 1.275904 1.068066 1.315262 1.444946 1.152732 1.468603 1.209466 1.488870 1.389714 1.414389 1.298922 1.445548 1.229839 1.909117 2.337219 1.685123 1.439398 1.440722 1.431611 1.760917 1.345374 1.964220 1.661169 1.347141 1.468352 1.400377 1.273321 1.384167 1.407656 1.294925 1.599717 1.301237 1.205518 1.169097 1.148011 1.489562 1.749099 1.194973 1.237247 1.310511 1.314985 1.191820 1.146013 1.653550 1.539476 1.344445 1.543569 1.701415 1.306279 1.420139 1.035932 1.401619 1.291208 1.269416 1.232504 1.171195 1.396496 1.378611 1.265026 1.549339 1.646686 1.314732 1.234790 1.311792 1.369450 1.774112 1.554296 1.807977 1.901515 2.040074 1.709379 1.551564 1.751147 1.976782 1.612465 2.298114 2.056272 1.585079 1.984926 2.085040 2.221098 1.679154 1.720901 1.996340 2.156289 1.710894 1.594352 1.724515 1.917098 2.466856 1.811868 2.024494 2.389892 1.931714 1.921477 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H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 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1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13250 0.85923 0.97019 0.85784 1.28864 1.01724 1.08330 0.44492 0.23786 0.40062 1.15984 0.83029 0.87579 0.83304 0.86435 0.91662 1.11319 0.01776 0.14516 0.33305 1.15911 0.83125 0.81731 0.71056 0.95884 0.97978 1.18034 0.15224 0.17895 0.45698 1.15907 0.83121 0.81598 0.74421 0.97133 0.99431 1.16936 0.16578 0.18509 0.45626 1.17430 0.81433 0.74958 0.59527 0.80808 0.87908 0.95465 0.10323 0.11614 0.22353 1.17430 0.81434 0.74868 0.59458 0.84554 0.84285 0.95411 0.13245 0.08316 0.22404 1.17439 0.81422 0.73758 0.62394 0.87330 0.89921 0.84428 0.14964 0.12156 0.15964 1.17429 0.81422 0.72799 0.60513 0.89794 0.86196 0.90310 0.14188 0.07478 0.15272 1.17431 0.81427 0.72945 0.64029 0.78430 0.93189 0.91945 0.04720 0.17781 0.15975 1.17448 0.81443 0.79185 0.11674 0.84467 0.85533 0.79285 0.12147 0.05922 0.13884 1.17437 0.81396 0.76248 0.32400 0.81023 0.94448 0.81634 -0.07067 -0.08661 0.17681 1.17430 0.81381 0.74610 0.49933 0.90391 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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 32 33 34 35 36 37 38 39 O N N 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 H H -0.292332 -0.089094 -0.425356 -0.492610 -0.418200 -0.414044 -0.397754 -0.354019 -0.378705 0.290112 0.334604 0.150585 0.433128 -0.372620 -0.326318 -0.474841 -0.426549 -0.233503 -0.278715 -0.244984 0.242142 0.213224 0.209104 0.240951 0.215747 0.162623 0.205328 0.239645 0.266628 0.204792 0.282793 0.282522 0.309218 0.179707 0.236960 0.238775 0.225768 0.225971 0.229318 0.00000 7.66729207e-01 -1.52391222e+00 -1.02269061e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9488 -3.8734 -2.5994 5.0555 -95.5728 -116.9368 -123.6286 -2.2350 -11.6244 5.5838 16.4733 -4.8907 -11.5826 -2.2350 -11.6244 5.5838 1.2646 -22.7459 1.0208 -28.3231 -8.6411 -7.9833 3.8478 4.8442 1.6803 -7.3968 -10182.2722 -1787.5880 -404.8590 266.5227 -224.8025 215.1675 32.5004 -19.0051 -15.1868 -2027.9852 -2041.1088 -382.2619 41.1985 -6.0949 66.9714 0 -859.4169919 6.729E-9 2.37E-5 12.2474702,-3.6361262,-8.6113441,-1.6616987,-8.6424386,4.1514312 C01 [X(C16H19N3O1)] 0.7667292 -1.5239122 -1.0226906 @ 0.000006815 -0.000038963 -0.000006707 -0.000072416 0.000004389 0.000032341 -0.000037325 0.000000501 -0.000044518 0.000064233 -0.000020314 0.000007668 0.000083574 0.000037242 0.000012117 0.000034255 -0.000103253 -0.000019038 0.000031356 0.000047000 -0.000010623 -0.000016189 -0.000006648 -0.000020482 0.000033776 0.000004212 0.000033120 -0.000015825 0.000026305 0.000006996 -0.000085475 0.000039785 0.000015705 0.000008678 -0.000002782 -0.000030882 0.000001979 0.000013147 0.000006946 0.000019221 -0.000014605 0.000030565 -0.000018656 -0.000032563 0.000012456 0.000007236 -0.000010023 -0.000008292 -0.000000241 -0.000007269 -0.000003893 -0.000003023 0.000003792 -0.000006810 0.000014098 0.000001568 0.000006201 0.000008164 0.000012608 0.000005636 -0.000027006 0.000010564 0.000000244 -0.000029661 -0.000014887 -0.000018314 -0.000016496 0.000020260 -0.000005735 0.000003366 0.000016883 0.000006150 0.000015750 -0.000002937 0.000011597 -0.000000925 -0.000000639 -0.000012822 0.000003757 -0.000001816 0.000010852 -0.000004027 0.000020361 -0.000000764 0.000009377 -0.000004870 -0.000012295 -0.000006599 -0.000012129 -0.000000513 0.000016056 0.000000595 -0.000006884 -0.000011349 -0.000000228 0.000030930 -0.000000745 -0.000000003 -0.000017945 0.000002459 0.000016315 -0.000018344 0.000000244 0.000003882 0.000005057 -0.000001156 -0.000005602 0.000002511 -0.000010491 -0.000003287 0.000000265 -0.000001713 0.000002732 0.000002266 -0.000005077 0.000000680 0.000005241 250.19069999999988 AuxInfo=1/0/N:20,19,18,8,17,16,15,14,9,7,5,6,13,12,11,10,3,4,2,1/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,20.1/rA:39O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2s5;s2;s7;s3s8;s1s3s4;s4;s11;s12;s11;s12;s13;s13;s14s16;s15;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000265380 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.19069999999988 0 1 AuxInfo=1/0/N:20,19,18,8,17,16,15,14,9,7,5,6,13,12,11,10,3,4,2,1/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,20.1/rA:39O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2s5;s2;s7;s3s8;s1s3s4;s4;s11;s12;s11;s12;s13;s13;s14s16;s15;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22737.inp" -scrdir="/scratch/" chk=000265380-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 000265380 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 16 14 14 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 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000113 0.000030 0.077782 0.027725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.655873e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1389.1713721858 238 556 238 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:20,19,18,8,17,16,15,14,9,7,5,6,13,12,11,10,3,4,2,1/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,20.1/rA:39O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2s5;s2;s7;s3s8;s1s3s4;s4;s11;s12;s11;s12;s13;s13;s14s16;s15;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.079221 0.000000 2.336514 4.480430 0.000000 2.371167 6.339166 2.341493 0.000000 7.109862 1.509104 5.576624 7.629639 0.000000 7.458284 1.507636 5.643342 7.498171 1.522594 0.000000 4.991132 1.488408 3.140718 5.174040 2.537609 2.542771 0.000000 3.824963 2.482309 2.528547 4.640058 3.302660 3.832235 1.540242 0.000000 2.842901 3.878929 1.471819 3.725508 4.673230 5.085901 2.581347 1.545874 0.000000 1.267432 5.561919 1.398530 1.409192 6.717676 6.830765 4.362300 3.524470 2.499335 0.000000 3.006663 7.612492 3.714697 1.419326 8.934028 8.804018 6.526465 5.917196 5.021042 2.543576 0.000000 4.439504 8.433091 4.769144 2.458736 9.825071 9.497187 7.385979 7.009406 6.181514 3.811817 1.454113 0.000000 5.428526 9.775251 6.119542 3.778697 11.176843 10.872374 8.773118 8.318408 7.485879 5.033031 2.495835 1.451030 0.000000 2.894709 8.299824 4.412324 2.473966 9.549682 9.607403 7.263667 6.396769 5.482481 3.041054 1.405491 2.477327 2.849608 0.000000 5.225020 8.212210 4.898599 2.911025 9.627039 9.093753 7.181428 7.106265 6.369064 4.307610 2.548637 1.436169 2.472854 3.814046 0.000000 5.339613 10.303969 6.549351 4.278415 11.656493 11.519853 9.318825 8.644499 7.780418 5.282339 2.859445 2.497064 1.432669 2.457996 3.789070 0.000000 6.796882 10.723070 7.250125 4.947903 12.160824 11.714189 9.755403 9.459053 8.670241 6.286520 3.806916 2.489272 1.434841 4.284424 2.822241 2.493438 0.000000 4.255477 9.638286 5.827366 3.770214 10.914401 10.943834 8.648119 7.792225 6.904545 4.464143 2.455019 2.853076 2.447241 1.424883 4.287841 1.394616 3.762348 0.000000 6.610961 9.316656 6.242720 4.308683 10.748828 10.086887 8.348847 8.400559 7.712511 5.704637 3.823434 2.474520 2.849020 4.951185 1.397788 4.281672 2.440647 5.124442 0.000000 7.302069 10.531689 7.312548 5.167610 11.980649 11.375050 9.582059 9.505241 8.777707 6.572525 4.324706 2.871371 2.468280 5.146419 2.451021 3.774667 1.395120 4.915413 1.428672 0.000000 7.623752 2.212393 6.332681 8.315136 1.094263 2.280029 3.425846 3.919896 5.381600 7.361242 9.557960 10.490149 11.794170 10.075053 10.369290 12.197022 12.806949 11.407120 11.500943 12.685811 0.000000 7.102928 2.248146 5.533567 7.745524 1.099880 2.247193 2.699023 3.312870 4.463698 6.745690 9.094599 10.042826 11.418135 9.687191 9.867937 11.875473 12.439733 11.086217 11.028075 12.276479 1.850748 0.000000 7.674933 2.248134 5.647707 7.533583 2.245979 1.099791 2.709700 4.153458 5.159491 6.934562 8.885894 9.510027 10.924365 9.784838 8.995216 11.656391 11.712429 11.137822 9.942675 11.286202 3.169066 2.520380 0.000000 8.179733 2.211760 6.435406 8.108007 2.279554 1.094244 3.433592 4.679438 5.993827 7.540413 9.349432 9.957450 11.294454 10.171273 9.504297 11.972993 12.069268 11.457710 10.416941 11.686303 2.627134 3.169916 1.850225 0.000000 4.864238 2.096846 2.853907 4.557900 3.407175 2.967054 1.108357 2.185854 2.855061 4.018500 5.891056 6.594468 7.995812 6.779980 6.260741 8.660479 8.887846 8.124752 7.366074 8.628106 4.271535 3.702678 3.014131 3.662795 0.000000 5.507409 2.180572 3.486453 5.656129 2.689364 2.689861 1.121519 2.186889 2.806072 4.840326 7.060688 7.895515 9.317052 7.842112 7.613357 9.906763 10.273632 9.248840 8.755850 10.039585 3.726068 2.450134 2.453067 3.727294 1.800314 0.000000 4.443361 2.719622 3.452780 5.601399 3.022329 3.963067 2.170853 1.108299 2.166626 4.375487 6.839956 8.004801 9.281381 7.185164 8.168239 9.513756 10.467101 8.570004 9.479366 10.564102 3.488079 2.836181 4.351828 4.849178 3.093872 2.537355 0.000000 3.576754 2.698295 2.762509 4.450027 3.715029 4.189981 2.171011 1.104930 2.179812 3.400196 5.589554 6.692101 7.923910 5.975766 6.892360 8.179135 9.081713 7.313638 8.182698 9.204049 4.118801 3.989869 4.707431 4.843356 2.516282 3.098606 1.779899 0.000000 2.332111 4.659780 2.067155 3.899892 5.343902 5.954580 3.522822 2.180668 1.103262 2.511689 5.012207 6.320009 7.506871 5.188063 6.740212 7.598067 8.789028 6.572667 8.124364 9.064353 5.909235 5.101446 6.122067 6.844135 3.868118 3.792122 2.457328 2.526770 0.000000 3.671187 4.194082 2.114077 4.368601 4.759504 5.163418 2.818044 2.192067 1.109275 3.261145 5.694985 6.779331 8.112903 6.224181 6.850900 8.471180 9.246177 7.638617 8.149953 9.272666 5.577843 4.322650 5.034355 6.167659 3.190458 2.581456 2.535663 3.101281 1.787927 0.000000 3.245984 4.391621 1.020473 2.503103 5.557806 5.361885 3.024447 2.933746 2.152879 2.108920 3.918228 4.704498 6.130650 4.875053 4.531249 6.771160 7.112673 6.239563 5.787631 6.981900 6.412173 5.552156 5.226830 6.119068 2.461176 3.264878 3.935639 3.253872 2.984448 2.483880 0.000000 3.240270 6.138803 2.438515 1.019737 7.466883 7.148543 4.959844 4.733770 3.909910 2.074712 2.073325 2.559450 4.002414 3.354089 2.461005 4.791025 4.949640 4.527899 3.810558 4.887424 8.230611 7.601891 7.080766 7.729335 4.191204 5.369772 5.768174 4.651329 4.339295 4.417994 2.163307 0.000000 2.146893 7.936211 4.110431 2.702478 9.088104 9.310955 6.914030 5.865198 4.941928 2.719782 2.156257 3.461697 3.940584 1.090978 4.699065 3.444500 5.375400 2.193237 5.924355 6.212543 9.561281 9.174366 9.540625 9.926274 6.587872 7.491693 6.536050 5.444724 4.467207 5.717583 4.773738 3.705755 0.000000 4.983224 7.320605 4.193550 2.618339 8.713966 8.126037 6.266458 6.335986 5.650399 3.891218 2.826563 2.214793 3.483918 4.219980 1.097790 4.702316 3.918861 4.976423 2.134256 3.426447 9.504539 8.935718 7.969529 8.560585 5.316271 6.641068 7.414018 6.221607 6.163968 6.062821 3.664346 1.839570 4.928290 0.000000 6.349634 11.357684 7.640692 5.374107 12.716306 12.577811 10.398894 9.710434 8.855108 6.360451 3.955194 3.484587 2.186320 3.455376 4.657407 1.095751 2.714431 2.172615 4.906334 4.105752 13.233426 12.950713 12.728603 13.005136 9.735720 10.999390 10.564957 9.214757 8.635514 9.548267 7.865549 5.867863 4.355866 5.643137 0.000000 7.597605 11.733359 8.239251 5.910961 13.173261 12.753108 10.785532 10.431172 9.634164 7.202659 4.673071 3.474248 2.179613 4.903702 3.918807 2.700679 1.096612 4.089307 3.440574 2.166568 13.789504 13.462254 12.778678 13.092306 9.934698 11.325376 11.418293 10.012593 9.684227 10.231168 8.155553 5.993687 5.977458 5.015458 2.458168 0.000000 4.649881 10.256966 6.508357 4.642902 11.474858 11.620529 9.302884 8.315929 7.438482 5.113025 3.434169 3.948379 3.444538 2.172291 5.383324 2.163766 4.653567 1.095497 6.194985 5.892226 11.902800 11.628505 11.869191 12.146237 8.870903 9.920257 8.998832 7.800053 6.962276 8.192034 7.034992 5.483515 2.505173 6.055832 2.510150 4.795674 0.000000 7.316448 9.369306 6.626741 4.955381 10.783708 9.988394 8.441963 8.686529 8.072913 6.298115 4.709573 3.463592 3.944466 5.929002 2.163778 5.377109 3.430636 6.195320 1.095454 2.190224 11.575885 11.073480 9.764191 10.272862 7.408748 8.782453 9.780132 8.538609 8.607140 8.427796 6.023301 4.276300 6.852985 2.443965 5.983737 4.344031 7.273235 0.000000 8.394851 11.415322 8.335055 6.236991 12.870781 12.186845 10.500138 10.503651 9.804633 7.644871 5.419936 3.966558 3.462195 6.214642 3.439080 4.659144 2.167524 5.888604 2.190692 1.095234 13.584403 13.187681 12.067713 12.450409 9.512068 10.939235 11.574920 10.208723 10.127045 10.271313 7.947348 5.898774 7.288448 4.317359 4.804266 2.505192 6.814724 2.518653 0.000000 C16H19N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:20,19,18,8,17,16,15,14,9,7,5,6,13,12,11,10,3,4,2,1/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,20.1/rA:39O1NNNCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2s5;s2;s7;s3s8;s1s3s4;s4;s11;s12;s11;s12;s13;s13;s14s16;s15;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6869825 0.1178403 0.1044472 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= 12561 NPrTT= 64023 LenC2= 10207 LenP2D= 32083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.02D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 225 225 225 225 225 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -859.052048572543 -858.942776832209 0.109271740334 -859.279441410313 -0.336664578104 -859.273469577834 0.005971832479 -859.365355216731 -0.091885638897 -859.416089410660 -0.050734193929 -859.416636234415 -0.000546823755 -859.416910599475 -0.000274365060 -859.416950888987 -0.000040289511 -859.416955733471 -0.000004844484 -859.416991573039 -0.000035839569 -859.416991608050 -0.000000035011 -859.416991873268 -0.000000265218 -859.416991984229 -0.000000110961 -859.416992010481 -0.000000026252 -859.416992011113 -0.000000000633 -859.416992011211 -0.000000000097 -859.416992011225 -0.000000000014 -859.416992011 18 8.551181400440e+02 -4.777914948970e+03 1.674208444729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296890. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 5.48D+02 1.57D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.61D+02 2.68D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 5.97D-01 8.32D-02. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.98D-04 1.89D-03. 74 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 4.96D-08 1.99D-05. 9 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 5.80D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.25D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 553 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.236 -15.810 227.308 20.900 19.182 113.430 460.288 -29.879 485.228 58.576 65.659 192.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2778.600S Mon Mar 5 07:07:08 2018 -18.73062 -14.04067 -14.02746 -14.00455 -10.03124 -9.95412 -9.93521 -9.93035 -9.92784 -9.92752 -9.92209 -9.91659 -9.91583 -9.91128 -9.90816 -9.90722 -9.90075 -9.89739 -9.89637 -9.89127 -0.96114 -0.88295 -0.86869 -0.84185 -0.78899 -0.74282 -0.72050 -0.69927 -0.67151 -0.66170 -0.64269 -0.59056 -0.56544 -0.56420 -0.55777 -0.55403 -0.53203 -0.52229 -0.51214 -0.48796 -0.45571 -0.45124 -0.44343 -0.43784 -0.42964 -0.41981 -0.40294 -0.39220 -0.39032 -0.38728 -0.37137 -0.36794 -0.35812 -0.35320 -0.35100 -0.34107 -0.33660 -0.33116 -0.32909 -0.30553 -0.29965 -0.29764 -0.29658 -0.29015 -0.27605 -0.27339 -0.23096 -0.22127 -0.21606 -0.21318 -0.18951 -0.17648 -0.06839 -0.04005 -0.01594 0.01704 0.02128 0.05480 0.05579 0.06103 0.07197 0.08391 0.09426 0.09586 0.10716 0.11045 0.11923 0.12792 0.13060 0.13246 0.13778 0.13956 0.14577 0.14974 0.15458 0.15841 0.16519 0.17393 0.18207 0.19231 0.19574 0.20135 0.20593 0.21487 0.21846 0.22327 0.22576 0.23629 0.24105 0.24571 0.24854 0.25546 0.25974 0.26932 0.27810 0.28198 0.28231 0.29062 0.30178 0.30423 0.31048 0.31301 0.32069 0.32186 0.33443 0.33967 0.34871 0.35011 0.35391 0.35530 0.36383 0.36864 0.37024 0.37505 0.37735 0.38234 0.38398 0.39061 0.39621 0.40080 0.40565 0.40867 0.41772 0.42031 0.42897 0.43367 0.43810 0.45110 0.46147 0.46596 0.47459 0.48927 0.49534 0.50022 0.52009 0.52775 0.55654 0.56124 0.57644 0.58233 0.59009 0.60473 0.62765 0.63085 0.63851 0.64542 0.66333 0.68312 0.70158 0.71483 0.73714 0.76017 0.77775 0.78669 0.79623 0.81764 0.82378 0.84068 0.84868 0.88039 0.89024 0.89575 0.91199 0.92914 0.93483 0.94030 0.95925 0.96975 0.97092 0.99040 1.00274 1.01064 1.03631 1.06264 1.09058 1.09359 1.09819 1.10200 1.11085 1.12574 1.14536 1.17180 1.18758 1.19918 1.21377 1.21629 1.23118 1.25129 1.26137 1.33034 1.33472 1.39132 1.42127 1.42634 1.45987 1.48801 1.50024 1.71962 22.26644 22.39535 22.44922 22.48127 22.51197 22.56877 22.57795 22.58997 22.59489 22.62560 22.65613 22.66155 22.69121 22.72003 22.76777 22.79293 31.46818 31.50492 31.52124 41.55685 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N N 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 H H -0.292333 -0.089127 -0.425304 -0.492592 -0.418171 -0.414020 -0.397740 -0.353946 -0.378842 0.290077 0.334568 0.150534 0.433125 -0.372557 -0.326289 -0.474809 -0.426526 -0.233524 -0.278725 -0.244975 0.242151 0.213199 0.209098 0.240931 0.215756 0.162609 0.205324 0.239632 0.266640 0.204831 0.282801 0.282523 0.309192 0.179706 0.236954 0.238768 0.225773 0.225971 0.229315 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 N N N C C C C C C C C C C C C C C C C -0.292333 -0.089127 -0.142504 -0.210070 0.037180 0.036010 -0.019375 0.091011 0.092629 0.290077 0.334568 0.150534 0.433125 -0.063365 -0.146583 -0.237855 -0.187758 -0.007751 -0.052754 -0.015659 0.00000 8.43170295e-01 1.49384223e+00 1.00675240e+00 2.83236355e+02 -1.58097254e+01 2.27308145e+02 2.09003000e+01 1.91824183e+01 1.13430047e+02 -3.9875 -1.3619 -0.0007 -0.0006 -0.0004 4.3533 15.0956 21.1025 37.8503 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7062 21.0300 37.8426 42.1434 56.6941 88.1659 99.4609 105.7952 136.0786 169.6972 177.7026 209.5736 255.4142 264.6002 288.2053 349.6696 357.1800 374.0863 416.3531 420.1577 422.5946 471.8482 490.1372 509.8598 515.1444 541.6130 591.3071 614.5800 646.1677 681.3898 703.5249 712.6647 734.0113 747.5523 781.3971 781.8380 790.0925 804.2044 806.1720 822.6504 855.9966 865.2277 882.5102 923.8870 924.5738 947.1540 970.6452 979.6322 984.2682 993.5213 1004.7280 1034.2358 1055.3231 1063.7724 1078.9682 1084.4002 1088.2276 1096.5872 1124.5253 1137.2551 1141.3012 1155.4686 1181.7465 1193.7814 1203.7289 1206.7468 1236.0631 1253.6024 1265.5617 1272.4056 1286.7330 1294.1634 1316.6457 1354.2210 1361.4487 1373.0892 1408.2294 1417.8518 1442.0768 1451.0298 1455.1639 1456.2866 1457.8285 1466.4972 1480.8493 1486.7997 1494.5897 1538.2594 1591.9959 1598.4130 1632.9521 1651.2008 2845.1414 2976.2432 2991.6040 3003.1359 3048.3151 3058.6111 3067.1082 3076.8564 3098.3860 3123.7345 3128.7747 3140.7659 3152.9423 3162.0262 3162.3266 3179.4876 3191.7719 3548.2833 3557.6404 4.6093 5.0224 2.5954 6.0533 4.1263 3.9302 3.7895 3.3575 2.6786 2.9486 4.0813 3.5470 2.6163 3.2436 5.5503 1.8451 2.4236 2.2926 3.0415 3.4446 3.9014 3.3900 3.2516 6.7270 5.8439 1.5653 2.0526 5.8835 3.5325 4.0000 10.0267 2.8506 1.3283 2.7613 4.0607 2.1386 1.5993 1.4058 2.5757 1.9702 3.7976 1.9117 2.2610 2.5738 1.3449 1.4080 2.7260 1.2465 1.3393 1.3467 2.3530 2.7410 2.3722 1.2548 1.3294 2.4039 1.9783 2.3597 2.1830 2.0220 1.4911 1.4343 1.1041 1.3206 1.4402 1.5667 1.9005 1.7290 2.0702 1.6423 1.2469 2.2193 1.2541 1.6053 1.8067 1.4071 2.5857 5.4671 2.6168 1.0826 2.0941 1.1344 1.1327 1.1368 1.1434 1.7583 2.3311 2.8909 7.3138 5.4030 6.9049 3.8218 1.0694 1.0678 1.0685 1.0817 1.0512 1.0628 1.0982 1.0968 1.0866 1.0871 1.0867 1.0934 1.0969 1.1003 1.1133 1.1146 1.0944 1.0764 1.0756 0.0004 0.0013 0.0022 0.0063 0.0078 0.0180 0.0221 0.0221 0.0292 0.0500 0.0759 0.0918 0.1006 0.1338 0.2716 0.1329 0.1822 0.1890 0.3106 0.3583 0.4105 0.4447 0.4602 1.0303 0.9137 0.2705 0.4228 1.3093 0.8690 1.0942 2.9239 0.8530 0.4217 0.9092 1.4608 0.7702 0.5882 0.5357 0.9863 0.7856 1.6394 0.8432 1.0375 1.2944 0.6774 0.7442 1.5132 0.7048 0.7645 0.7832 1.3995 1.7274 1.5566 0.8366 0.9118 1.6655 1.3803 1.6718 1.6265 1.5408 1.1444 1.1283 0.9085 1.1088 1.2295 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