Gaussian 09 GINC-KIMIK2131 CBGUSER 000074448 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1925999999999 0 1 AuxInfo=1/0/N:17,18,15,16,4,13,14,7,8,5,6,11,12,9,10,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:40CC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s2;s3;s5;s6;s9;s10;s7s11;s8s12;s9;s10;s11;s12;s1;s4;s4;s4;s5;s6;s7;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7121.inp" -scrdir="/scratch/" chk=000074448.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074448 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 2 3 4 19 5 7 6 8 20 21 22 9 23 10 24 13 25 14 26 11 15 12 16 13 17 14 18 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.4912 1.5337 1.55 1.101 1.3949 1.3949 1.3741 1.3742 1.0951 1.0957 1.0964 1.3947 1.0876 1.3949 1.0847 1.3948 1.0854 1.3949 1.0854 1.3949 1.4935 1.3948 1.4934 1.3949 1.4933 1.3949 1.4933 1.0868 1.0868 1.0956 1.0948 1.0948 1.0957 1.0948 1.0948 1.0948 1.0949 1.0956 1.0949 1.0949 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 4 1 1 5 1 1 6 1 1 1 20 20 21 2 2 9 3 3 10 2 2 13 3 3 14 5 5 11 6 6 12 9 9 13 10 10 14 7 7 11 8 8 12 9 9 9 29 29 30 10 10 10 32 32 33 11 11 11 35 35 36 12 12 12 38 38 39 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 19 4 19 19 5 7 7 6 8 8 20 21 22 21 22 22 9 23 23 10 24 24 13 25 25 14 26 26 11 15 15 12 16 16 13 17 17 14 18 18 11 27 27 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 112.9968 114.8654 106.054 111.0736 107.4813 103.5092 120.0204 119.9889 119.9907 118.4921 118.4486 123.0593 112.8064 110.8798 110.1716 108.1299 106.8256 107.8196 120.0045 119.8785 120.1168 118.4731 121.8292 119.6929 120.0085 122.0705 117.9199 118.4744 122.1151 119.4105 120.0017 119.0452 120.9531 119.9971 119.0424 120.9605 120.0013 120.9832 119.0155 120.0059 120.9788 119.0152 119.9933 119.0614 120.9452 119.9902 119.0459 120.9639 111.7658 110.6186 110.624 107.1292 107.1227 109.4478 111.7876 110.6236 110.6176 107.1085 107.13 109.4398 110.6329 110.6298 111.7451 109.4423 107.1313 107.126 110.6313 110.6275 111.7426 109.4421 107.1297 107.1347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 19 19 2 2 4 4 19 19 2 2 2 3 3 3 19 19 19 1 1 7 7 1 1 5 5 1 1 8 8 1 1 6 6 2 2 23 23 3 3 24 24 2 2 25 25 3 3 26 26 5 5 15 15 5 5 5 11 11 11 6 6 16 16 6 6 6 12 12 12 9 9 17 17 9 9 9 13 13 13 10 10 18 18 10 10 10 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 5 7 5 7 5 7 6 8 6 8 6 8 20 21 22 20 21 22 20 21 22 9 23 9 23 13 25 13 25 10 24 10 24 14 26 14 26 11 15 11 15 12 16 12 16 11 27 11 27 12 28 12 28 13 17 13 17 29 30 31 29 30 31 14 18 14 18 32 33 34 32 33 34 7 27 7 27 35 36 37 35 36 37 8 28 8 28 38 39 40 38 39 40 -87.2105 92.7963 143.9448 -36.0484 30.2865 -149.7068 -61.6343 118.3654 69.1393 -110.861 -178.2899 1.7098 70.0316 -51.4141 -170.6934 -59.7635 178.7908 59.5114 -174.8295 63.7247 -55.5546 180.0 0.1456 -0.0068 -179.8612 179.9966 -0.3797 0.0034 179.6271 -179.9967 -0.8037 0.0036 179.1966 -179.9983 0.0092 0.0015 -179.9911 0.0042 -179.9718 179.8582 -0.1178 -0.0083 -179.9796 -179.219 0.8098 0.0027 179.9071 -179.6364 0.268 -0.0018 179.999 179.991 -0.0083 0.0019 -179.9861 179.9774 -0.0106 -0.057 119.2224 -119.3316 179.9673 -60.7533 60.6927 0.0081 -179.9823 179.9787 -0.0117 0.1263 119.3973 -119.1677 -179.8446 -60.5736 60.8614 -0.0053 -179.908 179.9829 0.0803 -60.7075 60.7452 -179.9855 119.3044 -119.243 0.0264 -0.0029 179.9963 179.9877 -0.0131 -60.6206 60.8291 -179.8938 119.3889 -119.1614 0.1156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10478 LenP2D= 33687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.44D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00183 0.00366 0.00716 0.00854 0.00854 0.00860 0.01540 0.01597 0.01616 0.01641 0.01673 0.01696 0.02045 0.02147 0.02156 0.02156 0.02158 0.02160 0.02179 0.02207 0.02244 0.02305 0.02314 0.02356 0.04660 0.05363 0.05371 0.05583 0.06543 0.07136 0.07180 0.07185 0.07188 0.07192 0.07194 0.07203 0.07306 0.15408 0.15814 0.15934 0.15984 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16007 0.16014 0.16040 0.16099 0.16146 0.16232 0.16308 0.18025 0.19028 0.22061 0.22310 0.22889 0.23184 0.23783 0.24502 0.24704 0.24988 0.25001 0.25026 0.25417 0.26376 0.27789 0.29967 0.32689 0.33075 0.33085 0.33108 0.33688 0.34082 0.34161 0.34165 0.34167 0.34173 0.34205 0.34250 0.34256 0.34258 0.34259 0.34264 0.34267 0.34279 0.34321 0.34560 0.34791 0.35128 0.35187 0.35228 0.35339 0.35495 0.35810 0.42231 0.42696 0.42911 0.43785 0.44696 0.45962 0.46489 0.46526 0.46653 0.47853 0.49911 0.50574 RFO step: Lambda=-1.92676615D-08. 1 2 3 0.00290502 0.00000357 0.00000000 0.00000184 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.90563 2.90522 2.93125 2.09841 2.68338 2.67163 2.67881 2.67248 2.08889 2.08939 2.08648 2.66981 2.07528 2.67281 2.07401 2.67318 2.06887 2.67047 2.07423 2.70322 2.87036 2.70214 2.87038 2.67164 2.86969 2.67425 2.87012 2.07360 2.07325 2.08476 2.09287 2.09264 2.08476 2.09280 2.09289 2.09281 2.09265 2.08519 2.09275 2.09277 2.08533 1.95979 1.98796 1.86799 1.91564 1.86088 1.86392 2.07697 2.15181 2.05439 2.11500 2.10563 2.06159 1.94294 1.94356 1.91765 1.89352 1.87413 1.88990 2.13991 2.07030 2.07295 2.13152 2.07624 2.07530 2.10176 2.10187 2.07954 2.10223 2.08910 2.09186 2.07868 2.09860 2.10591 2.08188 2.09737 2.10393 2.06691 2.11207 2.10420 2.06958 2.11065 2.10295 2.12471 2.08295 2.07551 2.11956 2.08671 2.07691 1.94130 1.94838 1.94814 1.87982 1.88211 1.86020 1.94153 1.94787 1.94806 1.88080 1.88168 1.86003 1.94936 1.94921 1.93933 1.86030 1.88090 1.88088 1.94848 1.94944 1.94006 1.86037 1.88078 1.88084 -1.09563 2.04992 2.99647 -0.14116 0.94062 -2.19701 -0.84663 2.34313 1.38339 -1.71004 -2.88714 0.30262 1.12801 -0.98753 -3.08139 -1.08626 3.08139 0.98753 -3.09698 1.07067 -1.02319 -3.13595 0.01474 0.00191 -3.13059 3.13862 0.00278 0.00094 -3.13490 -3.08928 0.06954 0.00533 -3.11904 3.09078 -0.05045 -0.00410 3.13786 -0.00319 3.13811 3.12930 -0.01259 -0.00196 -3.14015 3.12242 -0.01578 -0.00250 -3.14064 3.13341 -0.00472 -0.00044 3.13934 3.14079 -0.00262 0.00158 -3.14126 -3.13971 0.00063 -0.01338 2.08687 -2.11637 3.12791 -1.05503 1.02492 -0.00265 -3.14066 3.13553 -0.00247 0.00348 2.10478 -2.09908 -3.13467 -1.03337 1.04596 0.00120 3.13935 -3.13915 -0.00100 -1.04048 1.04098 -3.14141 2.09984 -2.10189 -0.00109 0.00386 -3.13594 -3.14131 0.00208 -1.03967 1.04143 -3.14035 2.10558 -2.09650 0.00490 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00001 -0.00001 -0.00001 -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 0.00000 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 0.00011 -0.00011 -0.00005 0.00002 0.00001 -0.00001 0.00008 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00008 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00008 -0.00002 -0.00002 -0.00003 -0.00005 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00001 -0.00008 0.00014 -0.00008 0.00005 -0.00003 0.00003 0.00000 0.00003 0.00003 -0.00004 -0.00003 0.00001 0.00006 0.00000 0.00003 -0.00007 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00002 -0.00005 0.00004 0.00001 -0.00002 -0.00002 0.00002 -0.00005 0.00003 0.00002 0.00197 0.00227 0.00181 0.00211 0.00180 0.00210 0.00002 -0.00032 0.00011 -0.00023 0.00019 -0.00015 -0.00018 -0.00017 -0.00013 -0.00025 -0.00024 -0.00020 -0.00025 -0.00024 -0.00020 0.00034 0.00028 0.00006 0.00000 -0.00038 -0.00032 -0.00008 -0.00002 -0.00033 -0.00031 0.00000 0.00003 0.00031 0.00027 -0.00002 -0.00006 0.00000 0.00002 0.00007 0.00009 0.00002 -0.00002 -0.00001 -0.00004 0.00005 0.00001 -0.00001 -0.00005 0.00002 -0.00003 0.00006 0.00001 -0.00004 -0.00001 -0.00006 -0.00003 -0.00041 -0.00041 -0.00046 -0.00038 -0.00039 -0.00044 -0.00002 -0.00007 0.00002 -0.00003 0.00011 0.00015 0.00009 0.00007 0.00011 0.00006 0.00002 0.00006 -0.00002 0.00002 0.00000 -0.00007 -0.00004 0.00004 -0.00003 -0.00001 0.00000 0.00005 0.00005 0.00010 0.00013 0.00005 0.00008 0.00008 0.00000 0.00003 0.00006 -0.00005 0.00003 -0.00002 0.00001 0.00001 -0.00006 0.00006 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00008 0.00003 -0.00002 -0.00006 0.00003 -0.00006 -0.00006 0.00009 -0.00003 0.00006 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00004 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00006 -0.00005 0.00000 0.00002 -0.00002 -0.00001 -0.00006 0.00007 0.00002 -0.00002 0.00000 -0.00001 0.00005 -0.00003 -0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00004 -0.00002 0.00014 -0.00004 -0.00005 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00003 -0.00001 0.00009 -0.00004 0.00002 -0.00003 -0.00004 0.00004 0.00002 -0.00001 0.00002 -0.00003 -0.00004 0.00108 0.00106 0.00107 0.00105 0.00115 0.00112 0.00012 0.00025 0.00018 0.00030 0.00009 0.00022 -0.00129 -0.00129 -0.00128 -0.00137 -0.00138 -0.00137 -0.00134 -0.00135 -0.00134 0.00009 0.00018 0.00012 0.00020 -0.00012 -0.00027 -0.00015 -0.00030 0.00018 0.00015 0.00006 0.00003 -0.00019 -0.00013 -0.00007 -0.00001 0.00000 0.00023 -0.00008 0.00015 -0.00002 -0.00004 0.00002 -0.00001 0.00007 0.00004 0.00021 0.00019 0.00004 0.00007 -0.00002 0.00001 -0.00009 -0.00010 -0.00032 -0.00033 -0.00098 -0.00107 -0.00099 -0.00074 -0.00084 -0.00075 -0.00002 0.00012 0.00001 0.00014 0.00039 0.00036 0.00040 0.00036 0.00033 0.00037 0.00006 0.00008 0.00007 0.00009 0.00021 0.00029 0.00028 0.00020 0.00028 0.00027 0.00000 -0.00003 -0.00013 -0.00016 0.00016 0.00022 0.00017 0.00029 0.00036 0.00031 0.00018 -0.00015 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00006 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00003 -0.00011 0.00008 -0.00005 -0.00002 -0.00008 0.00011 -0.00003 0.00009 -0.00004 -0.00004 -0.00003 0.00003 0.00007 -0.00001 0.00002 -0.00009 0.00004 -0.00005 0.00000 0.00002 -0.00006 0.00004 -0.00001 0.00006 -0.00004 0.00003 -0.00001 -0.00002 -0.00002 -0.00004 0.00006 0.00002 0.00001 -0.00003 -0.00002 0.00004 -0.00002 -0.00003 -0.00001 0.00005 0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00004 -0.00003 -0.00006 0.00016 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00009 -0.00001 -0.00003 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00003 0.00000 -0.00002 0.00306 0.00333 0.00288 0.00315 0.00295 0.00323 0.00015 -0.00007 0.00029 0.00008 0.00028 0.00007 -0.00147 -0.00146 -0.00141 -0.00162 -0.00161 -0.00157 -0.00159 -0.00158 -0.00154 0.00043 0.00046 0.00018 0.00020 -0.00050 -0.00059 -0.00023 -0.00032 -0.00015 -0.00016 0.00006 0.00005 0.00012 0.00014 -0.00009 -0.00007 0.00001 0.00026 -0.00002 0.00023 0.00001 -0.00006 0.00001 -0.00005 0.00011 0.00004 0.00020 0.00013 0.00006 0.00004 0.00003 0.00002 -0.00013 -0.00011 -0.00039 -0.00036 -0.00138 -0.00148 -0.00145 -0.00113 -0.00122 -0.00119 -0.00004 0.00005 0.00002 0.00011 0.00049 0.00051 0.00050 0.00043 0.00044 0.00043 0.00008 0.00014 0.00005 0.00012 0.00021 0.00022 0.00024 0.00024 0.00025 0.00026 0.00001 0.00003 -0.00008 -0.00006 0.00029 0.00027 0.00026 0.00038 0.00036 0.00035 2.90580 2.90507 2.93123 2.09841 2.68340 2.67163 2.67883 2.67249 2.08890 2.08938 2.08649 2.66981 2.07528 2.67275 2.07402 2.67318 2.06885 2.67049 2.07425 2.70321 2.87034 2.70220 2.87037 2.67164 2.86968 2.67422 2.87008 2.07360 2.07325 2.08476 2.09289 2.09263 2.08476 2.09279 2.09290 2.09280 2.09266 2.08518 2.09275 2.09277 2.08533 1.95984 1.98799 1.86788 1.91572 1.86083 1.86390 2.07689 2.15193 2.05436 2.11509 2.10559 2.06155 1.94291 1.94360 1.91773 1.89351 1.87415 1.88981 2.13995 2.07025 2.07295 2.13155 2.07618 2.07534 2.10175 2.10192 2.07950 2.10225 2.08909 2.09184 2.07866 2.09856 2.10597 2.08190 2.09738 2.10390 2.06689 2.11211 2.10418 2.06954 2.11064 2.10300 2.12476 2.08295 2.07547 2.11956 2.08667 2.07695 1.94127 1.94833 1.94830 1.87979 1.88209 1.86017 1.94154 1.94788 1.94806 1.88081 1.88168 1.86001 1.94932 1.94930 1.93932 1.86027 1.88091 1.88085 1.94851 1.94943 1.94007 1.86034 1.88078 1.88082 -1.09258 2.05325 2.99936 -0.13800 0.94357 -2.19379 -0.84648 2.34306 1.38369 -1.70996 -2.88685 0.30268 1.12654 -0.98899 -3.08280 -1.08788 3.07978 0.98596 -3.09857 1.06908 -1.02473 -3.13552 0.01519 0.00208 -3.13039 3.13812 0.00219 0.00071 -3.13522 -3.08943 0.06938 0.00539 -3.11898 3.09090 -0.05030 -0.00419 3.13779 -0.00318 3.13837 3.12928 -0.01236 -0.00195 -3.14021 3.12243 -0.01583 -0.00239 -3.14059 3.13361 -0.00459 -0.00038 3.13939 3.14082 -0.00260 0.00144 -3.14137 -3.14010 0.00027 -0.01476 2.08539 -2.11782 3.12679 -1.05625 1.02373 -0.00269 -3.14061 3.13555 -0.00236 0.00397 2.10529 -2.09858 -3.13425 -1.03293 1.04639 0.00127 3.13949 -3.13910 -0.00089 -1.04027 1.04120 -3.14117 2.10008 -2.10164 -0.00083 0.00386 -3.13591 -3.14139 0.00202 -1.03938 1.04170 -3.14009 2.10596 -2.09615 0.00525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.010378 0.002905 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.081956e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 2 3 4 19 5 7 6 8 20 21 22 9 23 10 24 13 25 14 26 11 15 12 16 13 17 14 18 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.5376 1.5374 1.5512 1.1104 1.42 1.4138 1.4176 1.4142 1.1054 1.1057 1.1041 1.4128 1.0982 1.4144 1.0975 1.4146 1.0948 1.4132 1.0976 1.4305 1.5189 1.4299 1.5189 1.4138 1.5186 1.4152 1.5188 1.0973 1.0971 1.1032 1.1075 1.1074 1.1032 1.1075 1.1075 1.1075 1.1074 1.1034 1.1074 1.1074 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 4 1 1 5 1 1 6 1 1 1 20 20 21 2 2 9 3 3 10 2 2 13 3 3 14 5 5 11 6 6 12 9 9 13 10 10 14 7 7 11 8 8 12 9 9 9 29 29 30 10 10 10 32 32 33 11 11 11 35 35 36 12 12 12 38 38 39 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 19 4 19 19 5 7 7 6 8 8 20 21 22 21 22 22 9 23 23 10 24 24 13 25 25 14 26 26 11 15 15 12 16 16 13 17 17 14 18 18 11 27 27 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 112.288 113.9017 107.0279 109.7581 106.6204 106.7945 119.0018 123.2898 117.708 121.1805 120.6435 118.1205 111.3222 111.3579 109.8735 108.4907 107.3795 108.2835 122.6077 118.6193 118.771 122.1274 118.9597 118.9057 120.4221 120.4282 119.1489 120.4486 119.6968 119.8546 119.0994 120.2408 120.6598 119.2829 120.1705 120.5463 118.4254 121.0127 120.5619 118.5779 120.9316 120.4901 121.7371 119.3443 118.9182 121.4417 119.56 118.9983 111.2283 111.6342 111.6203 107.7058 107.8369 106.5817 111.2418 111.6045 111.6154 107.762 107.8125 106.572 111.6899 111.6816 111.1155 106.5873 107.7677 107.7662 111.6397 111.6945 111.157 106.5912 107.7608 107.7642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 19 19 2 2 4 4 19 19 2 2 2 3 3 3 19 19 19 1 1 7 7 1 1 5 5 1 1 8 8 1 1 6 6 2 2 23 23 3 3 24 24 2 2 25 25 3 3 26 26 5 5 15 15 5 5 5 11 11 11 6 6 16 16 6 6 6 12 12 12 9 9 17 17 9 9 9 13 13 13 10 10 18 18 10 10 10 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 5 7 5 7 5 7 6 8 6 8 6 8 20 21 22 20 21 22 20 21 22 9 23 9 23 13 25 13 25 10 24 10 24 14 26 14 26 11 15 11 15 12 16 12 16 11 27 11 27 12 28 12 28 13 17 13 17 29 30 31 29 30 31 14 18 14 18 32 33 34 32 33 34 7 27 7 27 35 36 37 35 36 37 8 28 8 28 38 39 40 38 39 -62.7751 117.4517 171.6853 -8.0878 53.8935 -125.8797 -48.5081 134.2512 79.2627 -97.9781 -165.4207 17.3386 64.6302 -56.5813 -176.5507 -62.2379 176.5507 56.5813 -177.4438 61.3448 -58.6246 -179.6767 0.8443 0.1092 -179.3699 179.8297 0.1594 0.0538 -179.6164 -177.003 3.9841 0.3054 -178.7075 177.0886 -2.8903 -0.2349 179.7862 -0.1826 179.8004 179.2957 -0.7213 -0.1121 -179.9175 178.9014 -0.904 -0.1432 -179.9452 179.5313 -0.2707 -0.025 179.8712 179.9539 -0.1499 0.0905 -179.9811 -179.8924 0.0361 -0.7664 119.5687 -121.2591 179.2162 -60.4487 58.7236 -0.152 -179.9463 179.6526 -0.1417 0.1994 120.5951 -120.2682 -179.6035 -59.2078 59.9289 0.0686 179.8713 -179.8602 -0.0575 -59.6149 59.6437 -179.9894 120.312 -120.4294 -0.0624 0.2209 -179.6759 -179.9839 0.1193 -59.5687 59.6695 -179.9288 120.6409 -120.1208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|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|40 H 1S|2S 1.17423 0.81391 0.71647 0.68948 0.87827 0.88249 0.90229 0.06796 0.12686 0.18148 1.17434 0.81386 0.75733 0.35804 0.86664 0.82093 0.92749 -0.04782 0.06469 -0.30043 1.17434 0.81383 0.75821 0.33737 0.86541 0.86115 0.89179 -0.05622 -0.07469 -0.19997 1.17424 0.81427 0.72622 0.69810 0.92924 0.90244 0.88249 0.24039 0.21229 0.16699 1.17433 0.81389 0.74975 0.54987 0.88249 0.83304 0.92980 0.20894 0.25062 0.26574 1.17428 0.81382 0.74949 0.54205 0.89245 0.87054 0.89849 0.18037 0.20118 0.28264 1.17432 0.81397 0.74993 0.53420 0.88358 0.82923 0.93334 0.14031 0.16268 0.17100 1.17431 0.81399 0.74937 0.54218 0.89088 0.87249 0.88990 0.16569 0.23813 0.18131 1.17433 0.81385 0.75603 0.36717 0.88016 0.82578 0.90760 -0.00226 0.08198 -0.15084 1.17433 0.81381 0.75554 0.37414 0.88905 0.85111 0.87258 -0.04322 0.05204 -0.07179 1.17432 0.81389 0.75516 0.37299 0.86800 0.82269 0.92611 0.00448 0.08924 -0.16204 1.17432 0.81389 0.75507 0.37018 0.87219 0.86167 0.88427 -0.03080 0.03903 -0.07611 1.17435 0.81395 0.75094 0.53955 0.88148 0.82374 0.92973 0.18120 0.23940 0.14891 1.17436 0.81397 0.75244 0.52901 0.88826 0.85836 0.88628 0.19584 0.14509 0.20725 1.17415 0.81427 0.72475 0.71867 0.92781 0.93073 0.89695 0.22064 0.23316 0.18581 1.17415 0.81426 0.72479 0.71715 0.93439 0.90907 0.91228 0.23456 0.19324 0.21331 1.17415 0.81426 0.72468 0.71673 0.90246 0.91332 0.93836 0.17995 0.20512 0.24974 1.17415 0.81426 0.72455 0.71722 0.89886 0.92417 0.93098 0.17798 0.21706 0.23887 0.52182 0.27184 0.51780 0.26690 0.51427 0.25860 0.51450 0.25554 0.52156 0.23401 0.52260 0.22686 0.52285 0.24983 0.52181 0.23745 0.52276 0.24188 0.52264 0.24070 0.51593 0.25103 0.51306 0.26136 0.51320 0.26279 0.51601 0.25128 0.51305 0.26106 0.51328 0.26243 0.51341 0.26302 0.51327 0.26256 0.51582 0.25320 0.51340 0.26328 0.51334 0.26253 0.51572 0.25376 0.0031 -0.5936 0.1642 0.6159 -101.2988 -107.0564 -102.4601 -0.2397 0.3819 3.3821 2.3063 -3.4513 1.1450 -0.2397 0.3819 3.3821 -0.6805 7.8745 -0.0607 -2.5806 -24.6656 13.5406 1.0543 4.1379 5.4982 -1.8381 -5612.1529 -1133.4294 -1052.0330 -5.9712 -37.2639 -6.1139 -3.8106 -52.6117 27.0991 -1165.6850 -1101.0880 -368.4477 25.4690 -13.2743 -19.3778 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 0 216.1925999999999 AuxInfo=1/0/N:17,18,15,16,4,13,14,7,8,5,6,11,12,9,10,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:40CC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s2;s3;s5;s6;s9;s10;s7s11;s8s12;s9;s10;s11;s12;s1;s4;s4;s4;s5;s6;s7;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.537592 0.000000 1.537376 2.553577 0.000000 1.551152 2.589005 2.526240 0.000000 2.549055 1.419982 3.136981 3.897074 0.000000 2.574813 3.058855 1.417567 3.279942 3.595076 0.000000 2.597923 1.413766 3.655221 2.957170 2.425271 3.826390 0.000000 2.565123 3.740810 1.414214 3.441980 4.056451 2.428844 4.967983 0.000000 3.871929 2.484859 4.458741 5.069543 1.412803 4.661932 2.839338 5.414224 0.000000 3.886731 4.423706 2.478411 4.530327 4.751192 1.414391 5.197718 2.836743 5.735357 0.000000 4.410801 2.874195 5.178766 5.268373 2.451125 5.205841 2.470584 6.335225 1.430483 6.359282 0.000000 4.404450 5.211709 2.868039 5.104919 5.414015 2.454300 6.204294 2.466981 6.518443 1.429909 7.345436 0.000000 3.888476 2.454615 4.826546 4.369097 2.790556 4.829205 1.414583 6.121714 2.443439 6.101019 1.413773 7.183187 0.000000 3.865659 4.911401 2.454088 4.637967 5.099840 2.798678 6.083526 1.413154 6.356392 2.446063 7.310414 1.415151 7.166266 0.000000 5.085715 3.866941 5.458074 6.421646 2.542579 5.656204 4.358075 6.175146 1.518930 6.516629 2.563090 7.139510 3.845142 6.965746 0.000000 5.114469 5.383007 3.861738 5.625391 5.680838 2.543053 5.884765 4.355538 6.416931 1.518940 6.849137 2.561158 6.587418 3.846372 7.152266 0.000000 5.929372 4.392662 6.652122 6.744560 3.852407 6.570351 3.858565 7.790771 2.567256 7.628244 1.518574 8.653169 2.547176 8.701256 2.987463 7.943132 0.000000 5.923028 6.692606 4.386761 6.568979 6.805320 3.854547 7.651338 3.855625 7.822071 2.565932 8.665420 1.518799 8.564975 2.547646 8.300610 2.982577 9.894197 0.000000 1.110430 2.144112 2.138497 2.152787 2.761225 3.435595 3.310237 2.603029 4.112515 4.610989 4.835252 4.847807 4.489234 4.010413 5.149953 5.959112 6.324662 6.336212 0.000000 2.207914 2.903816 2.807223 1.105393 4.273393 3.062316 2.917741 3.907603 5.313005 4.261285 5.319015 5.065074 4.275391 4.897297 6.728884 5.116122 6.735510 6.463402 3.090047 0.000000 2.208568 2.842870 3.499499 1.105660 4.151830 4.286697 2.908434 4.377667 5.178726 5.590789 5.214830 6.183679 4.225989 5.651439 6.567628 6.645391 6.624069 7.659630 2.512910 1.794328 0.000000 2.188506 3.531023 2.738729 1.104118 4.717555 3.618205 4.051810 3.235576 5.987793 4.652293 6.309788 4.964833 5.464082 4.346888 7.256527 5.843687 7.802360 6.353925 2.471723 1.780474 1.790956 0.000000 2.718337 2.171694 2.967090 4.236542 1.098193 3.614048 3.418550 3.527727 2.166928 4.583930 3.442273 4.974848 3.888707 4.502355 2.728885 5.662760 4.731207 6.312738 2.645277 4.746996 4.616291 4.854579 0.000000 2.768899 2.797229 2.172711 3.301285 3.463618 1.097520 3.184928 3.422539 4.310032 2.169271 4.577339 3.444855 4.069836 3.896066 5.442110 2.731166 5.877838 4.732407 3.796934 2.831348 4.174315 3.898499 3.797856 0.000000 2.832813 2.182910 3.919829 2.579471 3.428400 4.051069 1.094798 5.242960 3.933856 5.414225 3.450129 6.449241 2.169861 6.352529 5.452692 6.054142 4.716753 7.888620 3.624250 2.311050 2.404706 3.664163 4.336963 3.367198 0.000000 2.766915 4.028896 2.177809 3.588862 4.298057 3.428248 5.310465 1.097637 5.686124 3.934339 6.667002 3.455511 6.481884 2.178558 6.391221 5.453165 8.131256 4.725665 2.353835 4.306598 4.346888 3.243394 3.673424 4.334899 5.587004 0.000000 4.769331 3.442771 5.729200 4.984290 3.887846 5.626081 2.174046 7.069199 3.437153 6.872188 2.168676 8.037475 1.097302 8.096649 4.727917 7.212379 2.738623 9.393304 5.414229 4.744046 4.724529 6.087214 4.985999 4.754675 2.485583 7.449810 0.000000 4.738560 5.844021 3.443643 5.476053 5.947181 3.895783 7.072651 2.174947 7.207315 3.439427 8.245800 2.170634 8.159714 1.097117 7.694955 4.728195 9.627282 2.739982 4.690779 5.829273 6.442731 5.043552 5.227576 4.993146 7.348032 2.500806 9.115022 0.000000 5.009007 4.056466 5.207295 6.467159 2.636978 5.533514 4.855561 5.688772 2.176628 6.277012 3.480421 6.691764 4.619980 6.405334 1.103209 7.041741 4.079481 7.798062 4.921792 6.880640 6.707502 7.174664 2.355503 5.535159 5.933274 5.831709 5.594366 7.022778 0.000000 5.774996 4.524046 5.965544 7.091035 3.279150 5.915147 4.883185 6.722709 2.184971 6.628221 2.895255 7.331003 4.220424 7.354115 1.107498 7.044316 2.964906 8.372599 5.981930 7.259394 7.316015 7.948589 3.494002 5.619703 5.957240 7.076240 4.989380 8.110666 1.785159 0.000000 5.783267 4.529544 6.341120 7.044963 3.288641 6.646052 4.880989 7.038944 2.184704 7.571873 2.883598 8.174922 4.211703 7.913064 1.107377 8.235673 2.941972 9.361111 5.732306 7.416948 7.037241 7.898339 3.516114 6.405210 5.952515 7.137321 4.976156 8.605022 1.786552 1.775621 0.000000 5.051817 5.078768 4.053501 5.475470 5.453769 2.636663 5.334249 4.855074 6.036646 2.176805 6.257404 3.479114 5.914399 4.622750 6.874050 1.103208 7.272409 4.074930 6.012295 4.827269 6.406939 5.866696 5.644022 2.357363 5.464377 5.932991 6.426008 5.596145 6.934633 6.710662 7.927388 0.000000 5.816009 5.956902 4.521355 6.516480 6.008196 3.285374 6.528045 4.876553 6.617591 2.184581 7.144361 2.884299 7.084737 4.212544 7.134275 1.107462 8.124581 2.943273 6.581471 6.084890 7.523091 6.760762 5.891215 3.505115 6.835170 5.953222 7.745824 4.976514 6.962471 6.900837 8.238119 1.785769 0.000000 5.793376 6.229146 4.520788 6.082722 6.659320 3.283642 6.676380 4.880397 7.454033 2.184753 7.834990 2.889257 7.458682 4.219055 8.239643 1.107509 8.944795 2.951203 6.637708 5.497907 7.127565 6.157535 6.638422 3.509769 6.702248 5.957918 8.019430 4.986115 8.120298 8.147873 9.317294 1.786381 1.775586 0.000000 6.420037 4.914900 7.233439 7.291570 4.224142 7.318160 4.515945 8.272678 2.896107 8.398802 2.185326 9.320850 3.287960 9.240931 2.956050 8.825347 1.107465 10.580929 6.642451 7.421144 7.078814 8.320533 4.988317 6.722343 5.400370 8.490040 3.513781 10.103391 4.017774 3.089461 2.500577 8.223729 8.977665 9.850003 0.000000 6.422581 4.915799 6.918974 7.344230 4.223921 6.671966 4.517434 8.020584 2.896130 7.571013 2.185161 8.605025 3.288482 8.783279 2.956815 7.734826 1.107383 9.732647 6.870677 7.269899 7.362207 8.378492 4.983984 5.985673 5.404453 8.454727 3.515271 9.703412 4.024561 2.523997 3.063299 7.064505 7.778435 8.761629 1.775664 0.000000 6.410585 4.890628 7.212225 7.007822 4.626152 7.057911 4.055042 8.441846 3.482179 8.149826 2.175070 9.270119 2.641645 9.375154 4.079122 8.368394 1.103434 10.522689 6.891107 6.885614 6.800046 8.100052 5.597701 6.248371 4.713852 8.809771 2.366683 10.346011 5.162723 4.029900 4.007280 7.592514 8.625280 9.309509 1.786018 1.785935 0.000000 6.409675 7.219030 4.908184 6.833505 7.494184 4.224335 8.043517 4.514074 8.508500 2.893483 9.224545 2.184875 8.991283 3.289898 9.100356 2.950538 10.453780 1.107434 6.926454 6.585286 7.939009 6.570520 7.114912 4.988602 8.151555 5.411391 9.735536 3.518632 8.682101 9.143655 10.172002 4.016300 3.065919 2.508283 11.210695 10.301135 10.995387 0.000000 6.429246 6.983338 4.909066 7.221041 6.920198 4.225203 7.917608 4.512737 7.783510 2.895000 8.642007 2.185567 8.679725 3.287514 8.110902 2.950631 9.757078 1.107444 6.872408 7.080811 8.294223 7.138623 6.422660 4.983222 8.257857 5.409156 9.507038 3.513017 7.608993 8.049786 9.191339 4.013960 2.500552 3.074126 10.448674 9.474837 10.417834 1.775733 0.000000 6.395564 7.287232 4.886912 7.057609 7.348583 4.630071 8.352589 4.053721 8.427993 3.481608 9.374025 2.175848 9.315054 2.641988 8.828717 4.074622 10.633505 1.103510 6.641433 7.086406 8.127715 6.715843 6.730220 5.600457 8.604573 4.726894 10.192704 2.368119 8.216149 8.970391 9.853695 5.158765 4.008296 4.016144 11.249228 10.501023 11.314588 1.785976 1.786023 0.000000 0.7066412 0.2164632 0.2008796 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= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10455 LenP2D= 33455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.09D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -697.735651075019 -697.890343259513 -0.154692184494 -698.138622165121 -0.248278905608 -698.134898037156 0.003724127965 -698.141629660971 -0.006731623815 -698.141866254681 -0.000236593710 -698.141883105465 -0.000016850783 -698.141885559053 -0.000002453588 -698.141735836423 0.000149722629 -698.141736555011 -0.000000718588 -698.141736401850 0.000000153162 -698.141736625950 -0.000000224101 -698.141736631046 -0.000000005095 -698.141736631363 -0.000000000317 -698.141736631412 -0.000000000049 -698.141736631400 0.000000000011 -698.141736631 16 6.956144635701e+02 -4.121463186730e+03 1.477054805607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400094. IVT= 172294 IEndB= 172294 NGot= 4160749568 MDV= 3843044675 LenX= 3843044675 LenY= 3842994058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20208401e-03 -2.33536195e-01 6.46165078e-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 32 33 34 35 36 37 38 39 40 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013577707 0.022430156 0.002667165 -0.007787704 0.005156404 -0.009203453 0.048612622 0.030007563 -0.009296732 -0.000251997 -0.002883858 0.000522482 -0.000786424 0.000314857 -0.001380743 -0.012634000 -0.012918227 -0.006270801 0.003581385 -0.006175854 -0.009483205 -0.015278336 0.003063349 0.018553329 -0.003493530 0.004889634 0.017325144 0.006438524 -0.008797609 -0.017312662 0.010903406 -0.010128049 -0.013515396 -0.013904986 0.000447945 0.014542338 -0.004509670 0.001319264 -0.006000942 -0.000387564 0.006314702 0.007534615 0.001203201 0.000762678 0.006415965 0.000164296 -0.003865837 -0.005045185 0.005262882 -0.004072739 -0.002557887 -0.006002244 -0.001957102 0.003551611 -0.001974913 0.001822478 0.006893457 -0.000903779 -0.004027026 -0.005233240 0.005815725 0.002614106 -0.001225859 -0.004806868 0.002788864 0.001535600 -0.002163368 0.002555257 0.005067356 0.005030552 -0.001408907 -0.003989050 -0.004831680 0.004387340 -0.004337592 0.004569474 0.005606363 0.002401429 0.004253118 -0.003604388 -0.004106513 -0.005694870 -0.000813976 0.004479101 -0.002975704 0.002641212 0.003355456 0.004721090 -0.007172824 0.002898647 0.008891811 -0.001377721 0.001860842 0.003834619 0.000050852 -0.003475238 -0.004454910 -0.007813189 0.001513159 -0.008395692 -0.003173855 -0.002420441 0.007682117 0.000208052 0.005238225 0.003454531 -0.005573655 0.006302122 0.000388130 -0.001230832 -0.005031326 -0.006164434 -0.004028727 -0.005506284 -0.002347181 -0.008720697 -0.001562424 -0.001479923 0.002363994 0.004296930 0.048612622 0.008408185 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -698.160413929673 -698.160593284183 -0.000179354511 -698.160593001302 0.000000282882 -698.160726644968 -0.000133643667 -698.160726502818 0.000000142151 -698.160727051992 -0.000000549174 -698.160727140696 -0.000000088704 -698.160727145875 -0.000000005179 -698.160727146121 -0.000000000245 -698.160727146183 -0.000000000062 -698.160727146197 -0.000000000014 -698.160727146 11 6.942991764437e+02 -4.082699373909e+03 1.458443228457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400094. IVT= 172294 IEndB= 172294 NGot= 4160749568 MDV= 3843044675 LenX= 3843044675 LenY= 3842994058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.906082 -9.903459 -9.903292 -9.902723 -9.902688 -9.900818 -9.900392 -9.892349 -9.891848 -9.891093 -9.890043 -9.887698 -9.887498 -9.886873 -9.886762 -9.885979 -9.885609 -9.880059 -0.778322 -0.768556 -0.728674 -0.693696 -0.682607 -0.679766 -0.663136 -0.623175 -0.618987 -0.600888 -0.596871 -0.553272 -0.530096 -0.525867 -0.502577 -0.482827 -0.438620 -0.428418 -0.417419 -0.411635 -0.389837 -0.383685 -0.378740 -0.378460 -0.372129 -0.363941 -0.353177 -0.352371 -0.347782 -0.347449 -0.344784 -0.334591 -0.334324 -0.331787 -0.324353 -0.318193 -0.306235 -0.299976 -0.290637 -0.286723 -0.278325 -0.277325 -0.271550 -0.212109 -0.206307 -0.201745 -0.192316 -0.027642 -0.025580 -0.023169 -0.015728 0.085588 0.087497 0.095661 0.096242 0.101384 0.104714 0.107328 0.116233 0.121600 0.127220 0.138420 0.140911 0.144080 0.149669 0.150963 0.152847 0.153634 0.154645 0.161362 0.169191 0.173426 0.174819 0.178561 0.181744 0.192348 0.195568 0.202787 0.203794 0.206163 0.215798 0.218490 0.226823 0.242474 0.243297 0.249225 0.251570 0.256656 0.268791 0.277355 0.286879 0.288675 0.291610 0.296495 0.303758 0.307166 0.314129 0.330842 0.338961 0.343533 0.354264 0.356513 0.368287 0.372219 0.377404 0.379042 0.381220 0.382148 0.387920 0.396656 0.401498 0.406587 0.409775 0.418829 0.423791 0.435251 0.436522 0.437775 0.446525 0.450505 0.464116 0.467607 0.487257 0.489684 0.497544 0.502078 0.507652 0.513606 0.516326 0.536615 0.539545 0.572158 0.579952 0.601684 0.606841 0.618163 0.641350 0.644906 0.655946 0.678410 0.694952 0.723361 0.748675 0.770509 0.778540 0.789947 0.820765 0.848388 0.866675 0.871143 0.872906 0.902788 0.931828 0.965301 0.976307 0.991121 0.994458 1.007905 1.010718 1.014117 1.034007 1.041906 1.055178 1.070891 1.078115 1.095235 1.100218 1.106197 1.114129 1.119837 1.132984 1.142169 1.155269 1.156654 1.180302 1.197275 1.213004 1.215088 1.228775 1.240812 1.325754 1.359674 1.369616 1.370463 1.415221 1.430577 1.479198 1.519358 22.313494 22.388950 22.558154 22.567877 22.594657 22.611723 22.632145 22.638369 22.644073 22.651390 22.654001 22.699237 22.704698 22.727871 22.734304 22.746747 22.815832 22.824052 15.957185 15.955412 15.955455 15.955408 15.955435 15.955067 15.954945 15.954694 15.954575 15.954601 15.954315 15.953399 15.953247 15.955999 15.956013 15.955960 15.955951 15.956480 1.448156 1.475413 1.437947 1.499571 1.513247 1.518818 1.420090 1.464127 1.518660 1.454915 1.473982 1.482511 1.386331 1.391952 1.503587 1.399163 1.057519 1.064430 1.172426 1.232504 1.323467 1.233023 0.877978 0.922747 1.129340 1.162650 1.230748 1.233904 0.991283 0.994703 1.173963 1.120821 1.114274 1.210524 1.203331 1.261484 1.190080 1.184851 1.166798 1.344894 1.376301 1.354376 1.464244 1.147355 1.165870 1.208889 1.252203 1.402680 1.394843 1.400930 1.476617 1.093754 1.052503 1.183954 1.310538 1.571896 1.147444 1.051145 1.160647 1.067743 1.025620 1.192713 1.131690 1.028594 0.963449 0.974153 0.972188 1.123919 1.127334 1.014571 1.087975 1.135199 1.101776 1.095703 1.214376 1.174978 1.213730 1.153531 0.926114 0.934579 1.166291 1.284548 1.170358 1.265992 1.244962 1.312826 1.033826 1.469276 1.262884 1.373987 1.618203 1.742924 1.452306 1.386271 1.464638 1.498509 1.458338 1.421436 1.510070 1.624204 1.823205 1.650054 1.858599 1.709832 1.978974 1.880038 1.764311 1.783603 1.916421 2.374745 1.682777 1.899219 1.933586 1.828652 1.820177 1.839939 1.904071 2.103126 2.195928 2.121328 1.928170 1.913294 2.097455 2.060014 1.989992 1.707526 2.173235 1.695700 1.712239 1.716542 1.867274 2.198028 2.417013 2.052291 2.208602 2.067232 3.175697 3.290004 2.680081 2.384533 2.316994 2.152751 2.220780 2.243469 2.204010 2.326757 2.409976 2.449408 3.035240 2.992137 2.460202 2.915863 3.010761 3.047949 2.959076 2.997928 2.885270 2.560064 2.568022 2.945786 2.940494 2.986736 2.968151 2.946086 2.818285 2.757206 2.750869 2.696318 2.876266 2.666214 2.647646 2.880148 2.557974 2.559593 2.767845 2.679367 2.788546 2.891260 2.517539 2.629309 2.712250 2.797247 2.682285 2.678574 2.788292 2.986963 2.934723 3.008185 57.411511 57.408623 57.414274 57.411085 57.408415 57.409617 57.400196 57.393776 57.398925 57.401328 57.398897 57.393130 57.390869 57.387578 57.397235 57.398230 57.382870 57.386710 6.942991764437D+02 PT3344.100S Tue Jun 6 16:32:59 2017 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 40 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.433444 0.564934 0.628785 -0.746675 -0.658460 -0.605301 -0.392548 -0.518259 0.346203 0.332409 0.335159 0.336296 -0.483250 -0.450858 -0.826926 -0.827199 -0.818766 -0.818108 0.206346 0.215296 0.227135 0.229954 0.244434 0.250542 0.227326 0.240741 0.235364 0.236660 0.233040 0.225582 0.224001 0.232710 0.225889 0.224294 0.223576 0.224167 0.230978 0.223319 0.224130 0.230523 0.00000 -9.90082 -9.90039 -9.89235 -9.89185 -9.89109 -9.89004 -9.88770 -9.88750 -9.88687 -9.88676 -9.88598 -9.88561 -9.88006 -0.77832 -0.76856 -0.72867 -0.69370 -0.68261 -0.67977 -0.66314 -0.62318 -0.61899 -0.60089 -0.59687 -0.55327 -0.53010 -0.52587 -0.50258 -0.48283 -0.43862 -0.42842 -0.41742 -0.41164 -0.38984 -0.38369 -0.37874 -0.37846 -0.37213 -0.36394 -0.35318 -0.35237 -0.34778 -0.34745 -0.34478 -0.33459 -0.33432 -0.33179 -0.32435 -0.31819 -0.30623 -0.29998 -0.29064 -0.28672 -0.27832 -0.27733 -0.27155 -0.21211 -0.20631 -0.20175 -0.19232 -0.02764 -0.02558 -0.02317 -0.01573 0.08559 0.08750 0.09566 0.09624 0.10138 0.10471 0.10733 0.11623 0.12160 0.12722 0.13842 0.14091 0.14408 0.14967 0.15096 0.15285 0.15363 0.15465 0.16136 0.16919 0.17343 0.17482 0.17856 0.18174 0.19235 0.19557 0.20279 0.20379 0.20616 0.21580 0.21849 0.22682 0.24247 0.24330 0.24922 0.25157 0.25666 0.26879 0.27735 0.28688 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-0.05901 0.02932 0.08590 -0.00463 0.02827 0.00164 0.02373 -0.03020 0.01150 0.02051 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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 40 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|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|40 H 1S|2S 1.17428 0.81395 0.71737 0.67628 0.85934 0.88123 0.89595 0.07541 0.12373 0.16540 1.17441 0.81391 0.75300 0.42346 0.85646 0.80885 0.91132 -0.02709 0.06918 -0.27150 1.17442 0.81391 0.75527 0.39525 0.86107 0.87794 0.83671 -0.05604 -0.17553 -0.04696 1.17425 0.81427 0.72416 0.71029 0.92379 0.90575 0.87413 0.24102 0.22031 0.16039 1.17437 0.81391 0.74811 0.57785 0.87858 0.82107 0.92092 0.18185 0.21846 0.26400 1.17436 0.81388 0.74819 0.57402 0.89053 0.88609 0.84485 0.17831 0.19378 0.28315 1.17436 0.81401 0.74769 0.57143 0.87296 0.82454 0.92359 0.11453 0.20729 0.18856 1.17438 0.81403 0.74855 0.56515 0.88238 0.89131 0.84409 0.14630 0.22812 0.19811 1.17440 0.81390 0.75367 0.41560 0.87349 0.81373 0.88930 -0.03575 0.11172 -0.14348 1.17440 0.81390 0.75386 0.41608 0.88288 0.86432 0.82879 -0.07565 -0.01358 0.01346 1.17440 0.81394 0.75355 0.42161 0.85503 0.81264 0.90941 -0.02047 0.10897 -0.15338 1.17440 0.81394 0.75349 0.42135 0.86275 0.87720 0.83695 -0.05179 -0.02162 0.01741 1.17439 0.81401 0.75034 0.54876 0.87652 0.81805 0.91737 0.19652 0.20712 0.13589 1.17440 0.81402 0.75122 0.54298 0.88742 0.87998 0.84392 0.19617 0.10891 0.22270 1.17420 0.81430 0.72275 0.73467 0.92691 0.91570 0.88726 0.23705 0.22163 0.18685 1.17420 0.81430 0.72268 0.73476 0.93011 0.88801 0.91173 0.24406 0.18010 0.22232 1.17420 0.81430 0.72279 0.73159 0.88930 0.90717 0.93258 0.18104 0.20842 0.25114 1.17420 0.81430 0.72271 0.73174 0.88827 0.91918 0.92131 0.18070 0.22439 0.23428 0.51420 0.26867 0.51142 0.26925 0.51110 0.26870 0.51131 0.25595 0.51671 0.24247 0.51617 0.23522 0.51847 0.23781 0.51674 0.25283 0.51762 0.25754 0.51756 0.25638 0.51213 0.25572 0.50812 0.26814 0.50832 0.26946 0.51210 0.25506 0.50822 0.26860 0.50827 0.26921 0.50827 0.26801 0.50828 0.26819 0.51206 0.26016 0.50829 0.26810 0.50827 0.26817 0.51199 0.26108 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 40 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.382948 0.487995 0.563951 -0.748360 -0.599125 -0.587153 -0.438963 -0.492412 0.333409 0.341539 0.324319 0.315931 -0.438961 -0.421725 -0.821305 -0.822271 -0.812506 -0.811080 0.217129 0.219332 0.220204 0.232743 0.240822 0.248609 0.243722 0.230429 0.224842 0.226060 0.232151 0.223738 0.222224 0.232839 0.223180 0.222521 0.223723 0.223523 0.227781 0.223603 0.223554 0.226934 0.00000 -8.73249020e-03 -3.09244465e-01 8.76216081e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0222 -0.7860 0.2227 0.8173 -100.7700 -105.4213 -104.6783 -1.0471 -1.5147 1.0146 2.8532 -1.7981 -1.0551 -1.0471 -1.5147 1.0146 -5.4630 -2.9200 1.5350 -9.6849 -34.9688 13.9565 5.9447 2.2323 6.7002 -8.4970 -5623.4786 -1311.0087 -1000.0349 10.9575 94.2791 29.9798 97.7402 116.9576 102.5629 -1196.0192 -1088.2304 -388.4473 54.3136 41.5080 3.8294 0 -698.1607271 6.517E-9 9.267E-6 2.1213043,-1.3368333,-0.784471,-0.7784642,-1.1261641,0.7543521 C01 [X(C18H22)] -0.0087325 -0.3092445 0.0876216 @ -0.000028400 -0.000001228 0.000036244 0.000010264 0.000001306 -0.000004873 0.000017150 -0.000017586 -0.000047336 -0.000003946 0.000007201 0.000002796 -0.000014445 -0.000009853 -0.000005627 0.000002252 0.000011285 0.000011823 0.000001816 0.000002178 -0.000002309 0.000000388 0.000012489 0.000018576 0.000029774 -0.000004927 -0.000011623 0.000000255 0.000003679 0.000010259 -0.000005186 0.000009989 0.000018112 -0.000007446 -0.000010196 0.000000468 -0.000004640 0.000005989 -0.000009688 -0.000002893 -0.000004435 0.000011389 0.000008155 0.000008120 -0.000014671 -0.000003986 -0.000000724 0.000004892 0.000000884 0.000005668 -0.000000980 0.000013010 -0.000005784 -0.000002526 0.000003052 -0.000004232 -0.000003485 -0.000000474 0.000002383 -0.000001650 -0.000009033 0.000003830 0.000003941 -0.000008736 0.000002538 -0.000003134 0.000000362 0.000000593 -0.000003239 -0.000001914 0.000001348 0.000003456 -0.000002062 -0.000007040 -0.000004845 -0.000000537 -0.000002647 0.000006770 -0.000003176 0.000003646 -0.000003032 0.000004220 0.000001267 0.000004044 0.000006802 0.000005254 -0.000000190 -0.000005929 -0.000001478 -0.000004665 -0.000000289 -0.000011085 0.000000927 0.000001087 -0.000002685 0.000001155 0.000000346 0.000000939 -0.000000311 0.000000738 0.000000037 -0.000002324 -0.000003448 0.000001504 -0.000009745 0.000006292 -0.000003823 -0.000011215 0.000000885 0.000003807 -0.000007376 -0.000001707 -0.000005055 0.000006313 0.000001745 0.000000983 0.000007079 -0.000001232 -0.000003253 0.000006601 216.1925999999999 AuxInfo=1/0/N:17,18,15,16,4,13,14,7,8,5,6,11,12,9,10,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:40CC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s2;s3;s5;s6;s9;s10;s7s11;s8s12;s9;s10;s11;s12;s1;s4;s4;s4;s5;s6;s7;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000074448 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1925999999999 0 1 AuxInfo=1/0/N:17,18,15,16,4,13,14,7,8,5,6,11,12,9,10,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:40CC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s2;s3;s5;s6;s9;s10;s7s11;s8s12;s9;s10;s11;s12;s1;s4;s4;s4;s5;s6;s7;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27504.inp" -scrdir="/scratch/" chk=000074448-Freq.chk nprocshared=8 mem=31GB #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 000074448 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000244 0.000073 0.083208 0.027380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.639608e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1231.7962295310 224 520 224 65 65 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 40 40 40 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 0 216.1925999999999 AuxInfo=1/0/N:17,18,15,16,4,13,14,7,8,5,6,11,12,9,10,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:40CC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s2;s3;s5;s6;s9;s10;s7s11;s8s12;s9;s10;s11;s12;s1;s4;s4;s4;s5;s6;s7;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.537592 0.000000 1.537376 2.553577 0.000000 1.551151 2.589004 2.526240 0.000000 2.549055 1.419982 3.136981 3.897073 0.000000 2.574813 3.058855 1.417568 3.279942 3.595077 0.000000 2.597922 1.413766 3.655221 2.957170 2.425271 3.826390 0.000000 2.565124 3.740810 1.414214 3.441979 4.056452 2.428845 4.967984 0.000000 3.871929 2.484860 4.458742 5.069543 1.412803 4.661932 2.839339 5.414224 0.000000 3.886732 4.423707 2.478412 4.530327 4.751193 1.414391 5.197719 2.836743 5.735358 0.000000 4.410801 2.874195 5.178765 5.268372 2.451125 5.205841 2.470585 6.335225 1.430483 6.359282 0.000000 4.404451 5.211709 2.868039 5.104919 5.414016 2.454301 6.204294 2.466981 6.518443 1.429908 7.345436 0.000000 3.888475 2.454615 4.826545 4.369097 2.790556 4.829204 1.414583 6.121714 2.443439 6.101019 1.413773 7.183187 0.000000 3.865659 4.911401 2.454088 4.637967 5.099840 2.798679 6.083526 1.413154 6.356392 2.446063 7.310414 1.415150 7.166265 0.000000 5.085715 3.866941 5.458074 6.421645 2.542579 5.656204 4.358076 6.175146 1.518930 6.516629 2.563090 7.139511 3.845142 6.965745 0.000000 5.114469 5.383007 3.861739 5.625390 5.680839 2.543053 5.884765 4.355538 6.416931 1.518940 6.849137 2.561158 6.587418 3.846371 7.152266 0.000000 5.929372 4.392661 6.652122 6.744560 3.852407 6.570351 3.858565 7.790771 2.567256 7.628244 1.518574 8.653169 2.547176 8.701256 2.987464 7.943132 0.000000 5.923028 6.692607 4.386761 6.568979 6.805320 3.854547 7.651338 3.855625 7.822071 2.565932 8.665420 1.518800 8.564975 2.547646 8.300610 2.982577 9.894198 0.000000 1.110430 2.144112 2.138497 2.152787 2.761225 3.435595 3.310237 2.603028 4.112515 4.610989 4.835252 4.847807 4.489234 4.010412 5.149954 5.959111 6.324662 6.336211 0.000000 2.207914 2.903816 2.807223 1.105393 4.273394 3.062316 2.917741 3.907603 5.313005 4.261286 5.319015 5.065074 4.275391 4.897297 6.728885 5.116123 6.735510 6.463402 3.090047 0.000000 2.208567 2.842870 3.499499 1.105660 4.151830 4.286697 2.908434 4.377667 5.178727 5.590789 5.214830 6.183679 4.225989 5.651439 6.567628 6.645391 6.624069 7.659629 2.512910 1.794328 0.000000 2.188507 3.531023 2.738729 1.104118 4.717556 3.618206 4.051810 3.235576 5.987794 4.652293 6.309789 4.964833 5.464082 4.346888 7.256528 5.843687 7.802361 6.353926 2.471723 1.780473 1.790956 0.000000 2.718336 2.171694 2.967090 4.236541 1.098193 3.614049 3.418550 3.527727 2.166928 4.583930 3.442273 4.974848 3.888707 4.502354 2.728886 5.662760 4.731207 6.312738 2.645276 4.746996 4.616290 4.854579 0.000000 2.768899 2.797229 2.172712 3.301285 3.463619 1.097519 3.184928 3.422539 4.310032 2.169272 4.577338 3.444855 4.069836 3.896067 5.442110 2.731166 5.877838 4.732407 3.796935 2.831348 4.174315 3.898500 3.797856 0.000000 2.832813 2.182910 3.919829 2.579472 3.428400 4.051069 1.094797 5.242960 3.933856 5.414225 3.450129 6.449241 2.169861 6.352529 5.452693 6.054142 4.716752 7.888620 3.624251 2.311050 2.404707 3.664163 4.336963 3.367198 0.000000 2.766915 4.028896 2.177808 3.588861 4.298057 3.428248 5.310464 1.097636 5.686124 3.934339 6.667002 3.455511 6.481883 2.178558 6.391221 5.453164 8.131256 4.725665 2.353835 4.306597 4.346888 3.243394 3.673424 4.334899 5.587004 0.000000 4.769331 3.442771 5.729200 4.984289 3.887846 5.626081 2.174046 7.069199 3.437154 6.872189 2.168677 8.037475 1.097303 8.096649 4.727917 7.212380 2.738623 9.393304 5.414229 4.744046 4.724529 6.087214 4.985999 4.754675 2.485583 7.449809 0.000000 4.738561 5.844021 3.443643 5.476052 5.947182 3.895784 7.072651 2.174947 7.207315 3.439427 8.245800 2.170635 8.159714 1.097118 7.694955 4.728196 9.627282 2.739983 4.690778 5.829273 6.442731 5.043552 5.227576 4.993146 7.348032 2.500805 9.115023 0.000000 5.009007 4.056466 5.207295 6.467159 2.636978 5.533514 4.855561 5.688772 2.176627 6.277012 3.480421 6.691764 4.619979 6.405333 1.103209 7.041740 4.079482 7.798062 4.921792 6.880640 6.707502 7.174664 2.355503 5.535159 5.933274 5.831708 5.594366 7.022778 0.000000 5.774996 4.524046 5.965544 7.091035 3.279150 5.915147 4.883186 6.722710 2.184970 6.628221 2.895254 7.331003 4.220424 7.354115 1.107498 7.044316 2.964906 8.372599 5.981930 7.259394 7.316015 7.948590 3.494002 5.619703 5.957240 7.076240 4.989380 8.110666 1.785159 0.000000 5.783266 4.529543 6.341120 7.044962 3.288640 6.646051 4.880989 7.038944 2.184703 7.571873 2.883598 8.174922 4.211703 7.913064 1.107377 8.235673 2.941972 9.361111 5.732305 7.416947 7.037241 7.898339 3.516114 6.405209 5.952515 7.137321 4.976156 8.605021 1.786552 1.775621 0.000000 5.051817 5.078768 4.053501 5.475470 5.453769 2.636663 5.334249 4.855074 6.036647 2.176804 6.257403 3.479114 5.914399 4.622750 6.874050 1.103208 7.272409 4.074930 6.012296 4.827269 6.406940 5.866697 5.644022 2.357363 5.464377 5.932990 6.426009 5.596146 6.934632 6.710662 7.927388 0.000000 5.816009 5.956902 4.521356 6.516480 6.008197 3.285374 6.528045 4.876553 6.617592 2.184581 7.144361 2.884299 7.084737 4.212544 7.134275 1.107462 8.124582 2.943273 6.581471 6.084890 7.523091 6.760762 5.891215 3.505115 6.835170 5.953221 7.745824 4.976515 6.962471 6.900837 8.238119 1.785769 0.000000 5.793375 6.229145 4.520788 6.082722 6.659320 3.283641 6.676380 4.880397 7.454033 2.184752 7.834989 2.889257 7.458681 4.219055 8.239643 1.107508 8.944794 2.951204 6.637707 5.497907 7.127565 6.157535 6.638422 3.509768 6.702247 5.957917 8.019430 4.986115 8.120297 8.147872 9.317293 1.786380 1.775586 0.000000 6.420037 4.914900 7.233439 7.291569 4.224141 7.318160 4.515945 8.272678 2.896107 8.398802 2.185326 9.320850 3.287960 9.240931 2.956051 8.825347 1.107466 10.580929 6.642451 7.421144 7.078815 8.320534 4.988317 6.722343 5.400370 8.490040 3.513782 10.103391 4.017774 3.089461 2.500577 8.223729 8.977665 9.850003 0.000000 6.422581 4.915800 6.918975 7.344230 4.223921 6.671966 4.517435 8.020584 2.896130 7.571014 2.185161 8.605025 3.288482 8.783280 2.956816 7.734827 1.107383 9.732647 6.870677 7.269899 7.362208 8.378493 4.983984 5.985673 5.404453 8.454727 3.515271 9.703413 4.024561 2.523997 3.063299 7.064505 7.778435 8.761629 1.775665 0.000000 6.410585 4.890628 7.212226 7.007822 4.626152 7.057911 4.055042 8.441846 3.482180 8.149826 2.175071 9.270119 2.641645 9.375154 4.079123 8.368394 1.103434 10.522689 6.891108 6.885614 6.800046 8.100052 5.597702 6.248371 4.713851 8.809770 2.366683 10.346011 5.162724 4.029900 4.007281 7.592514 8.625280 9.309509 1.786019 1.785936 0.000000 6.409675 7.219031 4.908184 6.833506 7.494185 4.224336 8.043518 4.514075 8.508501 2.893483 9.224545 2.184875 8.991283 3.289898 9.100356 2.950538 10.453781 1.107434 6.926454 6.585286 7.939009 6.570521 7.114912 4.988603 8.151556 5.411392 9.735537 3.518633 8.682101 9.143655 10.172002 4.016300 3.065919 2.508284 11.210696 10.301136 10.995387 0.000000 6.429246 6.983338 4.909067 7.221041 6.920199 4.225203 7.917609 4.512738 7.783511 2.895000 8.642007 2.185568 8.679726 3.287514 8.110902 2.950630 9.757078 1.107445 6.872408 7.080812 8.294223 7.138624 6.422660 4.983222 8.257857 5.409156 9.507039 3.513018 7.608993 8.049786 9.191339 4.013960 2.500551 3.074127 10.448674 9.474838 10.417834 1.775733 0.000000 6.395564 7.287232 4.886912 7.057609 7.348583 4.630071 8.352589 4.053721 8.427993 3.481607 9.374025 2.175848 9.315053 2.641987 8.828717 4.074621 10.633505 1.103510 6.641432 7.086406 8.127715 6.715843 6.730220 5.600457 8.604573 4.726894 10.192704 2.368119 8.216148 8.970391 9.853695 5.158764 4.008295 4.016145 11.249228 10.501023 11.314588 1.785976 1.786024 0.000000 C18H22 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 0 216.1925999999999 AuxInfo=1/0/N:17,18,15,16,4,13,14,7,8,5,6,11,12,9,10,1,2,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:40CC3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s2;s3;s5;s6;s9;s10;s7s11;s8s12;s9;s10;s11;s12;s1;s4;s4;s4;s5;s6;s7;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7066412 0.2164632 0.2008796 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= 11628 NPrTT= 58414 LenC2= 10455 LenP2D= 33455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.09D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -697.793364735492 -697.933651665210 -0.140286929719 -698.159275049361 -0.225623384150 -698.156874517448 0.002400531912 -698.160826820293 -0.003952302845 -698.160966353727 -0.000139533433 -698.160980873024 -0.000014519297 -698.160983660586 -0.000002787562 -698.160661461004 0.000322199581 -698.160662751212 -0.000001290208 -698.160662493471 0.000000257742 -698.160662850535 -0.000000357065 -698.160662861232 -0.000000010697 -698.160662861997 -0.000000000765 -698.160662862164 -0.000000000167 -698.160662862183 -0.000000000019 -698.160662862 16 6.942994928659e+02 -4.082699847576e+03 1.458443462317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400470. IVT= 172670 IEndB= 172670 NGot= 4160749568 MDV= 3843044299 LenX= 3843044299 LenY= 3842993682 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 4160748940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239484. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.48D+02 8.56D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 6.97D+01 1.55D+00. 120 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.74D-01 3.91D-02. 120 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.51D-05 4.63D-04. 60 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 3.72D-09 5.36D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 4.26D-13 3.68D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 4.86D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 545 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.610 0.150 173.178 -18.564 -0.429 169.093 373.959 -0.860 306.514 -53.236 -3.285 336.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2228.700S Tue Jun 6 16:37:54 2017 -9.90608 -9.90347 -9.90328 -9.90272 -9.90267 -9.90083 -9.90037 -9.89233 -9.89186 -9.89107 -9.89005 -9.88771 -9.88747 -9.88688 -9.88676 -9.88597 -9.88559 -9.88006 -0.77832 -0.76855 -0.72867 -0.69369 -0.68260 -0.67976 -0.66314 -0.62318 -0.61898 -0.60088 -0.59687 -0.55327 -0.53009 -0.52587 -0.50257 -0.48282 -0.43862 -0.42840 -0.41742 -0.41163 -0.38983 -0.38369 -0.37874 -0.37846 -0.37213 -0.36394 -0.35318 -0.35237 -0.34778 -0.34745 -0.34478 -0.33459 -0.33432 -0.33178 -0.32435 -0.31820 -0.30624 -0.29997 -0.29064 -0.28672 -0.27833 -0.27732 -0.27155 -0.21211 -0.20631 -0.20174 -0.19231 -0.02764 -0.02558 -0.02317 -0.01573 0.08559 0.08750 0.09566 0.09624 0.10139 0.10474 0.10732 0.11624 0.12159 0.12722 0.13842 0.14091 0.14408 0.14967 0.15095 0.15284 0.15363 0.15466 0.16136 0.16919 0.17341 0.17482 0.17855 0.18174 0.19236 0.19557 0.20277 0.20379 0.20615 0.21578 0.21849 0.22682 0.24246 0.24329 0.24921 0.25157 0.25665 0.26878 0.27735 0.28688 0.28867 0.29161 0.29650 0.30376 0.30718 0.31414 0.33083 0.33899 0.34354 0.35427 0.35656 0.36830 0.37221 0.37740 0.37904 0.38122 0.38214 0.38791 0.39668 0.40152 0.40659 0.40976 0.41884 0.42377 0.43526 0.43652 0.43777 0.44653 0.45055 0.46413 0.46759 0.48726 0.48969 0.49757 0.50206 0.50768 0.51360 0.51634 0.53662 0.53956 0.57217 0.57997 0.60173 0.60688 0.61812 0.64133 0.64491 0.65594 0.67842 0.69496 0.72332 0.74867 0.77054 0.77854 0.79000 0.82079 0.84837 0.86668 0.87113 0.87290 0.90281 0.93182 0.96530 0.97632 0.99112 0.99445 1.00790 1.01072 1.01411 1.03401 1.04191 1.05518 1.07089 1.07810 1.09523 1.10019 1.10617 1.11414 1.11983 1.13299 1.14216 1.15526 1.15666 1.18033 1.19728 1.21299 1.21512 1.22878 1.24080 1.32574 1.35967 1.36960 1.37046 1.41520 1.43058 1.47920 1.51935 22.31350 22.38895 22.55816 22.56788 22.59467 22.61171 22.63215 22.63837 22.64408 22.65139 22.65401 22.69923 22.70471 22.72788 22.73430 22.74675 22.81583 22.82406 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 40 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.383043 0.487966 0.564110 -0.748405 -0.599095 -0.587044 -0.439032 -0.492507 0.333642 0.341912 0.323968 0.315838 -0.438839 -0.421884 -0.821295 -0.822197 -0.812551 -0.811166 0.217113 0.219355 0.220230 0.232761 0.240829 0.248560 0.243770 0.230415 0.224790 0.226062 0.232158 0.223717 0.222226 0.232821 0.223117 0.222470 0.223759 0.223542 0.227796 0.223613 0.223570 0.226950 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 C C C C C C C C C C C C C C C C C C -0.165930 0.487966 0.564110 -0.076059 -0.358266 -0.338484 -0.195262 -0.262093 0.333642 0.341912 0.323968 0.315838 -0.214049 -0.195822 -0.143195 -0.143788 -0.137453 -0.137034 0.00000 9.67672151e-03 -3.17170736e-01 5.11340172e-02 2.37610446e+02 1.50342750e-01 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