Gaussian 09 GINC-KIMIK2075 CBGUSER 000186576 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:16,21,20,19,18,17,15,12,10,11,7,14,9,13,5,8,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOC3CC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;s5;;s8;s3s9;s5s8;s6s7;s8;s13;s9;s7;s14s15;s13;s14;s18;s19s20;s4;s6;s10;s11;s12;s15;s16;s16;s16;s17;s1;s18;s2;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9547.inp" -scrdir="/scratch/" chk=000186576.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 000186576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 12 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 15.9949146 15.9949146 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 4 32 6 34 4 5 10 6 22 7 11 12 23 12 16 9 11 13 10 15 24 25 26 14 18 17 19 17 27 28 29 30 31 20 33 21 35 21 36 37 1.4325 0.9817 1.4333 0.981 1.5116 1.4268 1.3825 1.5539 1.1189 1.4814 1.3874 1.499 1.1186 1.3443 1.4956 1.4146 1.4185 1.4583 1.4186 1.4471 1.0919 1.0923 1.0885 1.4153 1.4207 1.4478 1.4206 1.3565 1.0901 1.0996 1.0997 1.0992 1.0901 1.3812 1.0908 1.3808 1.0893 1.4143 1.089 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 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 4 6 4 4 5 1 1 1 3 3 6 3 3 7 2 2 2 4 4 12 5 5 12 9 9 11 8 8 10 3 3 9 5 5 8 6 6 7 8 8 14 13 13 17 9 9 17 7 7 7 28 28 29 14 14 15 13 13 20 14 14 21 18 18 21 19 19 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 34 5 10 10 3 6 22 6 22 22 7 11 11 4 12 23 12 23 23 12 16 16 11 13 13 10 15 15 9 24 24 8 25 25 7 26 26 14 18 18 17 19 19 17 27 27 28 29 30 29 30 30 15 31 31 20 33 33 21 35 35 21 36 36 20 37 37 110.5639 110.6399 120.5322 119.305 120.1552 110.2867 108.5521 102.5556 113.801 111.9784 109.0301 118.9988 119.0731 121.9247 108.4043 110.7374 102.5673 113.394 109.1222 112.0177 120.8965 118.1187 120.9846 118.7841 119.2892 121.9267 119.4693 119.8942 120.6364 120.8911 120.1563 118.9516 121.6175 120.2703 118.112 123.088 114.7217 122.1774 119.2663 122.0351 118.6985 119.7945 119.7077 120.4978 120.8117 117.8568 121.3315 111.5399 111.3039 112.4767 107.7664 106.7698 106.6904 120.9435 117.8212 121.2353 120.8368 119.099 120.0641 120.4571 119.0869 120.456 120.2641 120.499 119.2368 120.0357 120.6383 119.3261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 32 32 32 34 34 34 5 5 5 10 10 10 4 4 10 10 4 4 5 5 1 1 1 3 3 3 22 22 22 3 3 11 11 3 3 7 7 2 2 4 4 23 23 5 5 16 16 5 5 5 12 12 12 11 11 13 13 9 9 13 13 9 9 11 11 8 8 15 15 8 8 10 10 8 8 18 18 8 8 14 14 13 13 19 19 13 13 17 17 9 9 27 27 13 13 33 33 14 14 35 35 18 18 36 36 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 6 6 6 4 4 4 4 4 4 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 15 15 15 15 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 3 6 22 4 12 23 1 6 22 1 6 22 7 11 7 11 9 24 9 24 2 12 23 2 12 23 2 12 23 12 16 12 16 8 25 8 25 7 26 7 26 7 26 6 26 6 26 28 29 30 28 29 30 10 15 10 15 5 25 5 25 14 18 14 18 3 24 3 24 17 27 17 27 17 19 17 19 20 33 20 33 15 31 15 31 21 35 21 35 14 31 14 31 21 36 21 36 20 37 20 37 19 37 19 37 -52.4259 72.8764 -171.8394 75.6754 -49.3138 -168.9907 97.9724 -24.2888 -148.5049 -81.0213 156.7175 32.5014 0.5104 179.8509 179.4956 -1.164 179.7572 0.1265 0.7596 -178.871 147.9345 -88.6612 36.9526 -88.853 34.5513 160.1651 36.9377 160.3421 -74.0441 13.2275 -166.6002 -166.0933 14.079 0.7234 -179.1129 -179.9563 0.2074 98.3256 -80.395 -23.7895 157.4899 -147.8416 33.4379 -0.4535 178.1734 179.3693 -2.0038 52.1861 -68.2138 172.1198 -127.6415 111.9586 -7.7077 -0.5358 179.5835 179.5764 -0.3043 0.1192 179.9589 -179.996 -0.1563 0.231 -179.7661 -179.6531 0.3498 0.0963 179.7314 179.9761 -0.3888 0.1735 -179.7635 -179.7059 0.3572 -0.0257 179.9789 179.9715 -0.0239 -179.9897 0.033 0.0132 -179.9642 -0.1096 179.8908 179.8857 -0.1139 0.0168 -179.9869 -179.9785 0.0178 0.037 -179.9634 179.9717 -0.0287 0.0049 -179.9877 179.9821 -0.0105 0.0015 179.9953 -179.9948 -0.0009 -0.0124 179.9937 179.9803 -0.0136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 11093 LenP2D= 36115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.10D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00565 0.00803 0.01110 0.01249 0.01358 0.01525 0.01552 0.01593 0.01611 0.01669 0.01693 0.01742 0.01766 0.01839 0.01974 0.01985 0.02010 0.02017 0.02057 0.02071 0.02079 0.02098 0.02111 0.02112 0.02148 0.02218 0.02255 0.04138 0.04838 0.05427 0.06704 0.07195 0.07256 0.07594 0.08105 0.13807 0.15535 0.15944 0.15957 0.15988 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16014 0.16046 0.16158 0.16682 0.17373 0.19051 0.21281 0.21996 0.22415 0.22769 0.23238 0.24027 0.24443 0.24600 0.24730 0.24999 0.25072 0.25393 0.26438 0.30416 0.31190 0.31682 0.31851 0.32932 0.33215 0.33729 0.33766 0.33920 0.34580 0.34596 0.34757 0.34799 0.34826 0.34890 0.34929 0.34948 0.35012 0.35602 0.36002 0.37502 0.38492 0.39214 0.39669 0.40145 0.40552 0.40718 0.41538 0.42447 0.43058 0.45255 0.46634 0.47243 0.47660 0.48406 0.50882 0.51158 0.52017 0.54056 RFO step: Lambda=-7.11614388D-08. 1 2 3 0.00067354 0.00000101 0.00000000 0.00000102 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.81379 1.87631 2.81565 1.87564 2.87037 2.72635 2.63678 2.92014 2.08210 2.81249 2.66194 2.85959 2.08279 2.59464 2.86730 2.72576 2.69503 2.77131 2.69998 2.72886 2.07317 2.06581 2.07136 2.72875 2.70097 2.73228 2.70167 2.61148 2.07137 2.09094 2.09250 2.08346 2.07174 2.64883 2.06793 2.64428 2.07218 2.69217 2.07016 2.06975 1.88832 1.88689 2.08116 2.11391 2.08628 1.92828 1.91310 1.80616 1.96861 1.94555 1.89495 2.08430 2.07348 2.12537 1.93997 1.93050 1.80325 1.95893 1.87883 1.94589 2.09277 2.08153 2.10815 2.06004 2.07873 2.14440 2.08027 2.09454 2.10836 2.12779 2.08187 2.07329 2.13811 2.06745 2.07754 2.13759 2.04874 2.09455 2.07832 2.14676 2.05811 2.09146 2.09007 2.10166 2.11035 2.06736 2.10547 1.94570 1.94579 1.93495 1.86856 1.88691 1.87884 2.11296 2.06579 2.10443 2.11951 2.09537 2.06831 2.11180 2.07154 2.09984 2.10077 2.09177 2.09064 2.08611 2.10220 2.09487 -0.94863 1.23126 -3.03312 1.35362 -0.83474 -2.91906 1.57188 -0.57606 -2.71320 -1.50433 2.63091 0.49378 0.10405 -3.04596 -3.10187 0.03130 3.05513 -0.06308 -0.02088 -3.13910 2.69955 -1.41125 0.73646 -1.42726 0.74512 2.89283 0.73799 2.91038 -1.22510 0.19402 -2.98824 -2.93889 0.16203 -0.02025 3.13492 3.11272 -0.01531 1.67570 -1.39286 -0.50192 2.71270 -2.61141 0.60322 0.02501 3.09171 -3.07528 -0.00858 0.98899 -1.09817 3.09209 -2.19364 2.00238 -0.09055 0.01272 -3.13517 -3.13237 0.00292 -0.00170 3.12625 -3.13966 -0.01171 -0.00227 3.13836 3.13565 -0.00690 -0.00138 3.11695 -3.13662 -0.01830 -0.00164 -3.14086 3.13355 -0.00567 0.00034 3.14147 -3.14034 0.00079 -3.14121 -0.00114 -0.00057 3.13951 0.00099 3.14122 -3.14013 0.00010 -0.00040 -3.14159 3.14072 -0.00047 -0.00035 -3.14055 3.13882 -0.00138 -0.00005 3.14104 -3.14015 0.00094 -0.00023 -3.14142 3.14095 -0.00025 0.00046 -3.14153 -3.14063 0.00057 -0.00008 0.00002 -0.00005 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00003 0.00004 0.00000 0.00000 0.00003 0.00001 0.00006 -0.00005 -0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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-0.00005 0.00003 0.00005 -0.00008 0.00004 -0.00004 0.00000 0.00001 -0.00005 0.00005 -0.00003 0.00000 0.00003 -0.00404 -0.00422 -0.00410 -0.00129 -0.00115 -0.00120 -0.00041 -0.00045 -0.00022 -0.00011 -0.00015 0.00008 0.00001 0.00007 -0.00029 -0.00023 -0.00009 -0.00017 0.00021 0.00014 0.00084 0.00083 0.00065 0.00078 0.00077 0.00059 0.00057 0.00056 0.00038 0.00009 -0.00027 0.00003 -0.00034 0.00009 0.00003 0.00016 0.00009 -0.00074 -0.00032 -0.00076 -0.00034 -0.00058 -0.00016 0.00032 -0.00010 0.00069 0.00027 -0.00061 -0.00056 -0.00049 -0.00097 -0.00093 -0.00085 -0.00007 -0.00016 -0.00009 -0.00017 0.00005 0.00012 0.00007 0.00014 0.00020 0.00036 0.00018 0.00035 -0.00006 0.00001 0.00002 0.00010 -0.00001 0.00003 -0.00009 -0.00006 -0.00005 -0.00002 -0.00021 -0.00018 0.00002 0.00008 0.00018 0.00025 -0.00013 -0.00006 -0.00016 -0.00009 0.00005 0.00004 0.00008 0.00007 0.00016 0.00009 0.00012 0.00005 -0.00005 -0.00001 -0.00012 -0.00007 0.00008 0.00000 0.00009 0.00001 -0.00009 0.00000 -0.00013 -0.00005 2.81349 1.87640 2.81532 1.87569 2.87046 2.72624 2.63683 2.92023 2.08212 2.81245 2.66203 2.85968 2.08281 2.59473 2.86735 2.72592 2.69492 2.77124 2.69992 2.72878 2.07318 2.06583 2.07138 2.72883 2.70091 2.73220 2.70166 2.61155 2.07138 2.09092 2.09253 2.08345 2.07174 2.64887 2.06795 2.64430 2.07220 2.69215 2.07017 2.06975 1.88823 1.88689 2.08115 2.11391 2.08627 1.92826 1.91327 1.80634 1.96840 1.94553 1.89491 2.08431 2.07350 2.12534 1.94007 1.93054 1.80338 1.95874 1.87881 1.94586 2.09274 2.08164 2.10807 2.06003 2.07872 2.14443 2.08023 2.09454 2.10839 2.12783 2.08178 2.07335 2.13812 2.06733 2.07765 2.13750 2.04895 2.09441 2.07832 2.14678 2.05809 2.09147 2.09005 2.10167 2.11035 2.06741 2.10542 1.94576 1.94560 1.93484 1.86859 1.88704 1.87893 2.11296 2.06584 2.10438 2.11953 2.09541 2.06824 2.11184 2.07150 2.09984 2.10078 2.09172 2.09069 2.08609 2.10220 2.09490 -0.95267 1.22705 -3.03723 1.35234 -0.83589 -2.92026 1.57146 -0.57652 -2.71342 -1.50444 2.63076 0.49386 0.10406 -3.04589 -3.10216 0.03107 3.05504 -0.06325 -0.02067 -3.13896 2.70039 -1.41042 0.73711 -1.42649 0.74589 2.89342 0.73856 2.91093 -1.22472 0.19412 -2.98851 -2.93886 0.16170 -0.02015 3.13494 3.11287 -0.01522 1.67495 -1.39319 -0.50269 2.71236 -2.61199 0.60305 0.02533 3.09162 -3.07459 -0.00831 0.98839 -1.09873 3.09160 -2.19462 2.00145 -0.09140 0.01264 -3.13533 -3.13246 0.00275 -0.00165 3.12637 -3.13959 -0.01157 -0.00207 3.13872 3.13583 -0.00656 -0.00144 3.11696 -3.13660 -0.01820 -0.00165 -3.14083 3.13346 -0.00572 0.00030 3.14145 -3.14054 0.00061 -3.14119 -0.00105 -0.00039 3.13975 0.00086 3.14115 -3.14029 0.00001 -0.00035 -3.14154 3.14080 -0.00040 -0.00019 -3.14046 3.13894 -0.00133 -0.00010 3.14103 -3.14026 0.00087 -0.00014 -3.14142 3.14104 -0.00024 0.00037 -3.14153 -3.14076 0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000013 0.006251 0.000674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.511239e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 4 32 6 34 4 5 10 6 22 7 11 12 23 12 16 9 11 13 10 15 24 25 26 14 18 17 19 17 27 28 29 30 31 20 33 21 35 21 36 37 1.489 0.9929 1.49 0.9925 1.5189 1.4427 1.3953 1.5453 1.1018 1.4883 1.4086 1.5132 1.1022 1.373 1.5173 1.4424 1.4261 1.4665 1.4288 1.4441 1.0971 1.0932 1.0961 1.444 1.4293 1.4459 1.4297 1.3819 1.0961 1.1065 1.1073 1.1025 1.0963 1.4017 1.0943 1.3993 1.0966 1.4246 1.0955 1.0953 -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 = 0.0001|-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 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 4 6 4 4 5 1 1 1 3 3 6 3 3 7 2 2 2 4 4 12 5 5 12 9 9 11 8 8 10 3 3 9 5 5 8 6 6 7 8 8 14 13 13 17 9 9 17 7 7 7 28 28 29 14 14 15 13 13 20 14 14 21 18 18 21 19 19 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 34 5 10 10 3 6 22 6 22 22 7 11 11 4 12 23 12 23 23 12 16 16 11 13 13 10 15 15 9 24 24 8 25 25 7 26 26 14 18 18 17 19 19 17 27 27 28 29 30 29 30 30 15 31 31 20 33 33 21 35 35 21 36 36 20 37 37 108.1926 108.1108 119.2419 121.118 119.5349 110.4825 109.6127 103.4854 112.7932 111.4718 108.5728 119.4215 118.8017 121.775 111.1524 110.6093 103.3187 112.2382 107.6489 111.4915 119.9069 119.263 120.7884 118.0317 119.1027 122.8653 119.1905 120.0085 120.8 121.9135 119.2823 118.791 122.5048 118.4563 119.0344 122.475 117.3842 120.0086 119.079 123.0001 117.9209 119.8317 119.7521 120.4162 120.9142 118.4511 120.6345 111.4805 111.4854 110.8644 107.0607 108.112 107.6495 121.0636 118.3613 120.5751 121.4387 120.0556 118.5056 120.9974 118.6905 120.312 120.3653 119.8497 119.785 119.5256 120.4472 120.0273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 32 32 32 34 34 34 5 5 5 10 10 10 4 4 10 10 4 4 5 5 1 1 1 3 3 3 22 22 22 3 3 11 11 3 3 7 7 2 2 4 4 23 23 5 5 16 16 5 5 5 12 12 12 11 11 13 13 9 9 13 13 9 9 11 11 8 8 15 15 8 8 10 10 8 8 18 18 8 8 14 14 13 13 19 19 13 13 17 17 9 9 27 27 13 13 33 33 14 14 35 35 18 18 36 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 4 4 4 6 6 6 4 4 4 4 4 4 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 15 15 15 15 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 3 6 22 4 12 23 1 6 22 1 6 22 7 11 7 11 9 24 9 24 2 12 23 2 12 23 2 12 23 12 16 12 16 8 25 8 25 7 26 7 26 7 26 6 26 6 26 28 29 30 28 29 30 10 15 10 15 5 25 5 25 14 18 14 18 3 24 3 24 17 27 17 27 17 19 17 19 20 33 20 33 15 31 15 31 21 35 21 35 14 31 14 31 21 36 21 36 20 37 20 37 19 37 19 -54.3523 70.5462 -173.7851 77.5568 -47.8268 -167.2501 90.0618 -33.0061 -155.4549 -86.1918 150.7403 28.2915 5.9619 -174.5206 -177.7243 1.7932 175.0462 -3.6141 -1.1966 -179.8569 154.673 -80.8586 42.196 -81.776 42.6923 165.747 42.284 166.7523 -70.193 11.1168 -171.2135 -168.3858 9.2839 -1.1601 179.6174 178.3455 -0.8769 96.0103 -79.8052 -28.7582 155.4263 -149.6227 34.5617 1.4329 177.142 -176.2006 -0.4915 56.665 -62.9207 177.1635 -125.6864 114.728 -5.1879 0.7286 -179.6322 -179.4717 0.1676 -0.0974 179.1207 -179.889 -0.6709 -0.1301 179.8149 179.6595 -0.3955 -0.0788 178.5879 -179.7151 -1.0484 -0.094 -179.9581 179.5393 -0.3248 0.0197 179.9928 -179.9281 0.045 -179.9781 -0.0651 -0.0325 179.8805 0.0567 179.9785 -179.9162 0.0056 -0.023 -179.9996 179.95 -0.0267 -0.02 -179.9401 179.8411 -0.0789 -0.0029 179.9681 -179.9173 0.0537 -0.0131 -179.9904 179.9632 -0.0141 0.0263 -179.9963 -179.9447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 AuxInfo=1/0/N:16,21,20,19,18,17,15,12,10,11,7,14,9,13,5,8,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOC3CC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;s5;;s8;s3s9;s5s8;s6s7;s8;s13;s9;s7;s14s15;s13;s14;s18;s19s20;s4;s6;s10;s11;s12;s15;s16;s16;s16;s17;s1;s18;s2;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.589796 0.000000 2.416286 3.245425 0.000000 1.432497 2.423903 1.511579 0.000000 3.353128 3.624194 1.426774 2.551831 0.000000 2.425522 1.433288 2.568140 1.553914 2.923389 0.000000 3.602358 3.318504 2.505894 2.912884 1.481386 2.500899 0.000000 5.012532 5.620719 2.824633 4.336141 2.449556 5.172072 3.817205 0.000000 4.433179 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4.299474 5.728194 5.024583 8.740308 2.485552 1.429662 3.761696 7.741531 2.495493 2.822809 0.000000 8.677757 9.078619 6.632742 8.129147 5.828757 8.722118 6.744640 3.826377 4.976226 6.264035 4.420233 8.072407 2.469327 2.837678 5.138272 6.463716 4.283525 1.401700 2.439758 0.000000 9.255999 9.790222 7.202268 8.717130 6.639036 9.481922 7.734598 4.333444 5.168836 6.568721 5.265857 9.012806 2.867385 2.462209 4.923831 7.645674 3.780499 2.452197 1.399291 1.424635 0.000000 2.048469 2.607304 2.178606 1.101802 3.447533 2.164810 3.938030 4.925152 4.122727 2.703430 4.616247 3.463535 6.364970 6.986287 5.073859 5.453457 6.407516 7.402340 8.414819 8.738267 9.193817 0.000000 2.558977 2.047296 3.464871 2.152987 3.923838 1.102164 3.389404 6.212206 5.917024 4.651641 5.331315 2.174095 7.657549 8.616760 7.146794 4.662831 8.364447 8.349053 10.000901 9.749755 10.509179 2.534765 0.000000 3.356024 4.497603 2.155907 2.739435 3.446678 4.145045 4.684752 3.465488 2.180545 1.097072 3.906513 4.927535 4.685431 4.920523 2.711012 6.015881 4.088187 5.979046 6.326078 7.154665 7.308925 2.480568 4.828161 0.000000 5.325880 5.484020 3.441027 4.707041 2.155643 4.943157 2.730293 2.177670 3.450964 3.902629 1.093180 4.081871 2.766364 4.197246 4.671252 2.577929 4.956006 2.683078 5.168755 4.031686 5.113298 5.562919 5.932055 4.999621 0.000000 3.979532 2.978723 3.987425 3.506666 3.479155 2.239902 2.142909 5.936813 6.232350 5.376927 4.659641 1.096116 7.195313 8.437886 7.650380 2.721071 8.608195 7.466569 9.675204 8.826342 9.853006 4.360684 2.493427 6.004160 4.799520 0.000000 5.623249 6.673246 4.103215 5.111028 4.921081 6.446945 6.382311 3.481365 2.189737 2.710691 4.647302 6.979144 3.974084 3.460787 1.096124 7.428763 2.157537 5.401911 4.650981 6.207819 5.898516 4.929390 7.231624 2.460637 5.610609 8.074616 0.000000 5.043919 5.522904 4.200590 4.837467 2.880821 4.613539 2.180843 4.311733 5.282332 5.205198 2.977859 3.280315 5.071763 6.471721 6.637104 1.106476 7.125715 4.851831 7.426467 6.062547 7.263227 5.910918 5.301674 6.202497 2.449630 3.545998 7.430643 0.000000 5.702821 4.972993 4.311100 5.027655 2.924723 4.535852 2.181537 4.301814 5.329863 5.301139 2.944860 3.219302 5.016256 6.438116 6.682780 1.107306 7.136640 4.732546 7.366225 5.930430 7.162020 5.979865 5.381903 6.325335 2.304120 3.438559 7.501865 1.780261 0.000000 5.288382 4.848167 4.693820 4.916182 3.517880 4.131604 2.170113 5.494266 6.301334 5.937273 4.068736 2.618956 6.409990 7.814112 7.728565 1.102518 8.366912 6.245073 8.833511 7.475164 8.696399 5.941786 4.669827 6.845040 3.666639 2.358217 8.423979 1.788384 1.783805 0.000000 7.695107 8.611642 5.901988 7.189117 6.227794 8.396068 7.698160 3.972331 3.457592 4.652547 5.397042 8.601372 3.482207 2.190520 2.157072 8.376547 1.096317 4.650613 2.703780 4.897323 4.099402 7.209689 9.297486 4.793877 6.036613 9.662156 2.498137 8.208661 8.223327 9.462919 0.000000 0.992901 4.154239 2.604073 2.031285 3.039782 2.732331 3.102207 4.848391 4.587183 3.551509 4.163889 2.935485 6.198621 7.088763 5.763186 4.245504 6.875568 6.929938 8.426173 8.272305 8.950138 2.876446 2.893528 3.873159 4.836676 3.668425 5.948483 4.264775 5.153538 4.638001 7.797975 0.000000 7.110327 7.354864 5.139209 6.542192 4.053225 6.913597 4.731544 2.790449 4.219201 5.182732 2.705374 6.085617 2.192504 3.461666 4.976523 4.322051 4.685823 1.094301 3.916764 2.150891 3.433825 7.303749 7.919753 6.226058 2.008403 6.760567 6.057379 3.964234 3.803473 5.324741 5.623208 6.617535 0.000000 4.206873 0.992546 3.056792 2.816438 3.239403 2.030914 3.092510 5.060316 4.919032 3.997176 4.301337 2.556612 6.357307 7.291814 6.104783 4.290206 7.156291 7.002849 8.592443 8.329323 9.053324 3.023662 2.868162 4.402485 4.859989 3.160191 6.343280 5.198656 4.407483 4.610088 8.089637 4.501076 6.641179 0.000000 9.282554 10.023601 7.311389 8.764537 7.172046 9.778967 8.501554 4.686653 4.914559 6.320383 5.978932 9.637429 3.471587 2.179816 4.081028 8.772774 2.703159 3.919316 1.096553 3.439154 2.170090 9.008616 10.766394 6.770106 6.209155 10.606080 4.783971 8.466177 8.419578 9.870108 2.447042 9.169360 5.013314 9.360560 0.000000 9.410447 9.710087 7.412938 8.877423 6.463502 9.344837 7.200100 4.709000 5.954329 7.180865 5.071081 8.552719 3.457821 3.933159 6.209973 6.695695 5.379003 2.166424 3.430563 1.095480 2.186360 9.555508 10.363800 8.118875 4.476730 9.209287 7.286994 6.251994 6.087819 7.628459 5.974778 8.930926 2.469227 8.941680 4.343508 0.000000 10.336538 10.861442 8.297336 9.812005 7.720386 10.570162 8.783174 5.428709 6.235904 7.645035 6.338165 10.075079 3.962617 3.456431 5.893407 8.618623 4.664096 3.441647 2.170457 2.188797 1.095265 10.281166 11.599628 8.356275 6.124252 10.893306 6.816205 8.206326 8.095496 9.647220 4.796060 10.017824 4.330632 10.107169 2.507751 2.516897 0.000000 0.6833856 0.1793835 0.1521551 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= 235 236 236 236 236 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 64750 LenC2= 11072 LenP2D= 35947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.18D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -882.593567699371 -882.692528285726 -0.098960586355 -882.874954098652 -0.182425812926 -882.896653338277 -0.021699239625 -882.904338713445 -0.007685375168 -882.906626073939 -0.002287360495 -882.906661176130 -0.000035102190 -882.906675014518 -0.000013838388 -882.906631546144 0.000043468374 -882.906641725185 -0.000010179042 -882.906638876267 0.000002848918 -882.906642303799 -0.000003427531 -882.906642327292 -0.000000023493 -882.906642328138 -0.000000000846 -882.906642328237 -0.000000000100 -882.906642328265 -0.000000000028 -882.906642328 16 8.794059409136e+02 -5.163712847793e+03 1.847343858350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. 1.24066833e+00 -9.82320728e-01 1.28136686e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 6 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 -0.008845533 0.015302770 0.029868607 -0.014585524 0.004203827 -0.032580427 -0.008617516 0.005074233 -0.006372082 -0.007825142 -0.001299632 -0.010748630 -0.013426889 -0.003474827 -0.001559897 0.000274938 0.012137209 0.010565917 0.017623252 -0.003449652 0.005708113 0.005418873 -0.012683025 -0.000636761 0.001989842 0.017102416 0.001491522 0.005412471 0.004529763 -0.001507062 0.012576689 -0.004398537 0.001499082 -0.024406870 0.006775060 0.002352711 -0.010659881 -0.007858160 0.000069985 0.005999721 0.014544204 0.000132439 -0.021185887 0.002337631 0.000951452 0.000763851 -0.011483533 -0.000137443 0.020317333 -0.006350341 -0.001026158 -0.011741284 -0.000515770 0.000514775 -0.000619173 0.009743056 0.000311515 0.009011508 -0.008368700 -0.000596736 0.010066162 -0.007979289 -0.000631442 0.002271619 -0.011083814 -0.000334052 0.011073598 -0.000416647 0.001912282 -0.001699141 0.002645729 -0.000285840 -0.003329152 -0.000446524 0.000412055 -0.000719109 -0.006728118 0.000862114 -0.000798274 0.004036380 0.000112454 0.003738894 0.000160666 0.002560772 0.004429968 -0.002455970 -0.002612292 -0.003743183 0.000337118 -0.000775620 0.002615919 0.003351650 -0.000027442 0.002267539 -0.005985640 0.004719720 0.001357153 -0.003036338 -0.000135337 0.006865517 -0.003203229 -0.003705277 0.002828709 0.003752435 -0.000022676 0.000827366 -0.004406743 -0.000148646 0.004471633 -0.000409655 -0.000201698 0.032580427 0.008297099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.918751993499 -882.918764433036 -0.000012439536 -882.918763586435 0.000000846601 -882.918764728870 -0.000001142436 -882.918764734863 -0.000000005993 -882.918764748071 -0.000000013208 -882.918764748328 -0.000000000256 -882.918764748338 -0.000000000010 -882.918764748344 -0.000000000006 -882.918764748 9 8.784536954582e+02 -5.131702262768e+03 1.831874258403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -18.760480 -18.760292 -9.953977 -9.953567 -9.932908 -9.928491 -9.928414 -9.927425 -9.925383 -9.924714 -9.920942 -9.915914 -9.915229 -9.914461 -9.914379 -9.914314 -9.913824 -9.913756 -9.913547 -9.910196 -9.904854 -0.931121 -0.918781 -0.813287 -0.789434 -0.760594 -0.732097 -0.719699 -0.693388 -0.688809 -0.661973 -0.655395 -0.626894 -0.591948 -0.577000 -0.562979 -0.548534 -0.534925 -0.507374 -0.484181 -0.469640 -0.468329 -0.449751 -0.440743 -0.425216 -0.415161 -0.405397 -0.402295 -0.394884 -0.390947 -0.386973 -0.381101 -0.372102 -0.367009 -0.364946 -0.361072 -0.346556 -0.340628 -0.335676 -0.326248 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85939 0.95059 0.91547 1.31000 1.13727 0.97279 0.51985 0.36478 0.26523 1.13241 0.85939 0.95126 0.91239 1.14645 1.30158 0.97020 0.37267 0.51821 0.26861 1.17434 0.81372 0.74872 0.43033 0.91116 0.91357 0.77506 -0.07786 -0.24303 0.22565 1.17443 0.81390 0.73585 0.66414 0.88600 0.95305 0.71676 0.09069 0.24104 0.06790 1.17434 0.81374 0.74690 0.48873 0.92104 0.90814 0.77746 -0.13217 -0.17827 0.22586 1.17445 0.81399 0.74184 0.60460 0.95437 0.88792 0.71041 0.20064 0.03540 0.06308 1.17443 0.81387 0.75602 0.38591 0.92300 0.89042 0.75211 -0.07253 -0.13468 0.21812 1.17433 0.81368 0.74783 0.49063 0.91583 0.91792 0.77399 -0.10397 -0.18978 0.21343 1.17434 0.81378 0.75318 0.45538 0.92613 0.91531 0.76895 -0.09617 -0.37005 0.20757 1.17435 0.81384 0.74769 0.62016 0.92096 0.94567 0.75448 0.23551 0.24311 0.24222 1.17431 0.81379 0.74240 0.62570 0.92180 0.94250 0.76458 0.16296 0.19142 0.26054 1.17440 0.81400 0.74696 0.55635 0.92611 0.90038 0.76988 0.11784 0.16970 0.26547 1.17434 0.81374 0.74964 0.48536 0.90959 0.91977 0.77518 -0.12014 -0.11652 0.21816 1.17435 0.81381 0.75469 0.45128 0.92241 0.91571 0.76856 -0.20115 -0.22883 0.20753 1.17436 0.81396 0.74978 0.57067 0.92837 0.93170 0.75826 0.14942 0.16528 0.24965 1.17419 0.81427 0.72207 0.73957 0.93638 0.87453 0.92235 0.26458 0.16524 0.21660 1.17437 0.81396 0.75020 0.57459 0.94203 0.91691 0.75559 0.20207 0.09965 0.24978 1.17436 0.81398 0.75059 0.54872 0.93269 0.92470 0.76169 0.08827 0.12882 0.24841 1.17438 0.81398 0.75210 0.56342 0.91829 0.93835 0.75633 0.09588 0.16955 0.25100 1.17441 0.81409 0.75315 0.53891 0.91705 0.93534 0.75232 0.00215 0.12788 0.24598 1.17441 0.81413 0.75401 0.54011 0.93829 0.91602 0.75245 0.13993 -0.02485 0.24373 0.51556 0.21152 0.51446 0.22635 0.51481 0.23312 0.52046 0.24048 0.51486 0.24266 0.51578 0.23852 0.50780 0.25689 0.50784 0.26044 0.51078 0.25109 0.51549 0.24682 0.48717 0.17296 0.51986 0.25726 0.48731 0.17137 0.51604 0.24241 0.51603 0.25517 0.51584 0.25309 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O C 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 -0.427779 -0.433172 0.328335 -0.343764 0.254235 -0.186698 0.293324 0.246111 0.451579 -0.697985 -0.599975 -0.441072 0.190881 0.421634 -0.491461 -0.829776 -0.479139 -0.372243 -0.433283 -0.261273 -0.248238 0.272922 0.259186 0.252069 0.239065 0.242480 0.245702 0.235310 0.231722 0.238136 0.237685 0.339864 0.222878 0.341320 0.241552 0.228795 0.231071 0.00000 1.28418743e+00 -1.02097358e+00 4.08611478e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2641 -2.5951 0.1039 4.1712 -126.5523 -108.4662 -130.2182 10.7492 -3.6884 -3.4376 -4.8068 13.2794 -8.4726 10.7492 -3.6884 -3.4376 191.6503 11.8208 -3.6202 31.3519 -38.2501 19.8983 12.7073 -7.9147 -8.3949 9.6774 -7071.1772 -1697.4977 -374.1627 122.1299 -153.3412 -34.4412 -23.0412 29.1926 -14.0913 -1398.7011 -1464.2096 -422.8322 -41.1194 32.9897 23.9373 0 -882.9187647 6.487E-9 3.104E-5 -3.5737172,9.8728886,-6.2991713,7.9917746,-2.742246,-2.5557427 C01 [X(C19H16O2)] 1.2841874 -1.0209736 0.0408611 @ 0.000042835 0.000020170 -0.000074769 -0.000010704 -0.000003877 0.000046174 0.000001149 -0.000043499 -0.000024723 -0.000025259 0.000030932 0.000107835 -0.000088145 0.000033856 0.000011588 0.000011653 0.000004318 -0.000067892 0.000064483 0.000025825 0.000010337 0.000001339 -0.000100920 0.000007252 -0.000021710 0.000097889 -0.000006178 0.000062315 -0.000004600 0.000009884 0.000088847 0.000036967 -0.000002564 -0.000059347 0.000021579 -0.000010186 -0.000035052 -0.000047066 0.000010201 0.000027914 0.000050248 -0.000005149 -0.000047504 -0.000024307 0.000003541 -0.000008556 -0.000041412 0.000015297 0.000045219 -0.000043387 0.000000690 -0.000029497 0.000035976 -0.000002852 -0.000019621 -0.000010454 -0.000000270 0.000030651 0.000002436 -0.000000495 -0.000003941 -0.000034651 0.000001575 -0.000003418 0.000003671 -0.000015525 0.000001056 0.000015008 0.000004149 -0.000006198 0.000003343 -0.000001051 -0.000016771 -0.000010456 0.000000249 0.000007619 -0.000008952 0.000007970 0.000015189 0.000001402 -0.000002519 -0.000001997 0.000003921 -0.000011419 -0.000005843 0.000014851 -0.000014562 -0.000012800 0.000018236 0.000003487 -0.000001073 0.000000844 0.000003572 -0.000012307 -0.000018774 0.000003488 -0.000000750 -0.000013251 -0.000004906 0.000019745 0.000008860 -0.000002240 0.000004127 -0.000006450 0.000000079 -0.000012929 -0.000012464 -0.000000883 -0.000000720 -0.000005810 0.000000814 260.20209999999986 AuxInfo=1/0/N:16,21,20,19,18,17,15,12,10,11,7,14,9,13,5,8,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOC3CC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;s5;;s8;s3s9;s5s8;s6s7;s8;s13;s9;s7;s14s15;s13;s14;s18;s19s20;s4;s6;s10;s11;s12;s15;s16;s16;s16;s17;s1;s18;s2;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000186576 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:16,21,20,19,18,17,15,12,10,11,7,14,9,13,5,8,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOC3CC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;s5;;s8;s3s9;s5s8;s6s7;s8;s13;s9;s7;s14s15;s13;s14;s18;s19s20;s4;s6;s10;s11;s12;s15;s16;s16;s16;s17;s1;s18;s2;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10163.inp" -scrdir="/scratch/" chk=000186576-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 12 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 15.9949146 15.9949146 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 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 0 0 0 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 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| 0.000135 0.000036 0.006838 0.001959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.547847e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1538.4555397288 242 568 242 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:16,21,20,19,18,17,15,12,10,11,7,14,9,13,5,8,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOC3CC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;s5;;s8;s3s9;s5s8;s6s7;s8;s13;s9;s7;s14s15;s13;s14;s18;s19s20;s4;s6;s10;s11;s12;s15;s16;s16;s16;s17;s1;s18;s2;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.753950 0.000000 2.471252 3.235954 0.000000 1.488994 2.503906 1.518935 0.000000 3.326820 3.638967 1.442723 2.555309 0.000000 2.479839 1.489977 2.552182 1.545270 2.927794 0.000000 3.555111 3.365280 2.531021 2.919150 1.488308 2.531054 0.000000 5.043193 5.643895 2.870852 4.386929 2.485405 5.206175 3.852757 0.000000 4.521193 5.368723 2.469026 3.862913 2.862253 4.986783 4.350102 1.442411 0.000000 3.282493 4.250335 1.395323 2.538645 2.452158 3.805760 3.806382 2.476321 1.428769 0.000000 4.517553 4.872675 2.454371 3.838786 1.408640 4.319892 2.531261 1.426147 2.459257 2.809544 0.000000 3.187101 2.469243 2.892084 2.539222 2.477498 1.513230 1.373027 4.955065 5.159063 4.280914 3.760053 0.000000 6.451936 7.018328 4.336970 5.852549 3.837880 6.640075 5.071254 1.466514 2.507767 3.811953 2.540569 6.276052 0.000000 7.221125 7.929482 5.175015 6.655492 4.993716 7.623293 6.341581 2.508819 2.869872 4.298614 3.835054 7.460602 1.443990 0.000000 5.600986 6.544976 3.784616 5.034077 4.306282 6.266267 5.793993 2.499857 1.444051 2.497913 3.785898 6.568502 2.878068 2.462161 0.000000 4.882823 4.656074 3.905777 4.420105 2.593265 3.927341 1.517312 4.405303 5.275829 5.043222 2.981417 2.514000 5.309817 6.711860 6.687436 0.000000 6.828745 7.695920 4.927218 6.283317 5.157568 7.434281 6.619373 2.876118 2.458762 3.761466 4.300729 7.558035 2.500559 1.445860 1.381936 7.280359 0.000000 7.330313 7.721149 5.271912 6.755934 4.427520 7.324724 5.366944 2.544948 3.837798 5.019999 3.018898 6.685463 1.429293 2.461873 4.305793 5.194768 3.789369 0.000000 8.608980 9.276880 6.577895 8.069111 6.285148 8.994413 7.555604 3.818374 4.299474 5.728194 5.024582 8.740307 2.485552 1.429662 3.761696 7.741531 2.495493 2.822809 0.000000 8.677757 9.078619 6.632742 8.129147 5.828756 8.722118 6.744640 3.826377 4.976226 6.264035 4.420233 8.072407 2.469327 2.837678 5.138272 6.463717 4.283525 1.401701 2.439758 0.000000 9.255999 9.790223 7.202268 8.717130 6.639036 9.481923 7.734598 4.333444 5.168837 6.568722 5.265857 9.012806 2.867386 2.462210 4.923832 7.645675 3.780499 2.452198 1.399291 1.424635 0.000000 2.048469 2.607305 2.178606 1.101802 3.447533 2.164810 3.938030 4.925152 4.122727 2.703430 4.616248 3.463535 6.364970 6.986286 5.073858 5.453457 6.407516 7.402340 8.414819 8.738267 9.193818 0.000000 2.558977 2.047296 3.464871 2.152988 3.923838 1.102164 3.389404 6.212206 5.917024 4.651641 5.331316 2.174095 7.657548 8.616759 7.146794 4.662830 8.364447 8.349053 10.000901 9.749755 10.509180 2.534765 0.000000 3.356024 4.497603 2.155907 2.739435 3.446679 4.145045 4.684752 3.465489 2.180545 1.097073 3.906514 4.927535 4.685431 4.920523 2.711012 6.015881 4.088187 5.979046 6.326078 7.154666 7.308926 2.480568 4.828161 0.000000 5.325880 5.484020 3.441027 4.707041 2.155642 4.943157 2.730293 2.177669 3.450964 3.902628 1.093179 4.081871 2.766363 4.197245 4.671252 2.577930 4.956006 2.683077 5.168754 4.031686 5.113298 5.562919 5.932055 4.999621 0.000000 3.979532 2.978723 3.987425 3.506665 3.479155 2.239902 2.142909 5.936812 6.232350 5.376926 4.659641 1.096116 7.195313 8.437886 7.650380 2.721071 8.608195 7.466569 9.675203 8.826342 9.853006 4.360684 2.493426 6.004159 4.799520 0.000000 5.623249 6.673246 4.103215 5.111028 4.921080 6.446945 6.382310 3.481365 2.189737 2.710691 4.647302 6.979144 3.974083 3.460787 1.096124 7.428763 2.157537 5.401911 4.650981 6.207819 5.898516 4.929390 7.231624 2.460637 5.610608 8.074616 0.000000 5.043919 5.522904 4.200590 4.837467 2.880821 4.613540 2.180844 4.311733 5.282332 5.205198 2.977859 3.280315 5.071763 6.471720 6.637104 1.106477 7.125715 4.851830 7.426467 6.062547 7.263227 5.910918 5.301674 6.202498 2.449631 3.545998 7.430643 0.000000 5.702820 4.972992 4.311099 5.027654 2.924723 4.535852 2.181536 4.301813 5.329863 5.301138 2.944859 3.219302 5.016255 6.438115 6.682779 1.107306 7.136640 4.732545 7.366225 5.930430 7.162020 5.979865 5.381902 6.325335 2.304120 3.438559 7.501864 1.780261 0.000000 5.288382 4.848167 4.693821 4.916182 3.517881 4.131605 2.170114 5.494266 6.301334 5.937273 4.068737 2.618956 6.409990 7.814112 7.728565 1.102518 8.366913 6.245073 8.833511 7.475165 8.696399 5.941787 4.669828 6.845041 3.666640 2.358217 8.423979 1.788384 1.783805 0.000000 7.695107 8.611642 5.901988 7.189117 6.227794 8.396068 7.698159 3.972332 3.457592 4.652547 5.397042 8.601372 3.482207 2.190521 2.157072 8.376547 1.096318 4.650614 2.703780 4.897322 4.099403 7.209689 9.297487 4.793877 6.036613 9.662156 2.498137 8.208661 8.223327 9.462920 0.000000 0.992901 4.154239 2.604073 2.031286 3.039782 2.732331 3.102207 4.848392 4.587183 3.551510 4.163890 2.935484 6.198621 7.088763 5.763186 4.245504 6.875569 6.929937 8.426173 8.272305 8.950139 2.876447 2.893528 3.873160 4.836676 3.668425 5.948484 4.264775 5.153537 4.638001 7.797976 0.000000 7.110327 7.354864 5.139209 6.542192 4.053225 6.913598 4.731544 2.790448 4.219202 5.182732 2.705374 6.085617 2.192504 3.461666 4.976523 4.322052 4.685823 1.094300 3.916764 2.150891 3.433825 7.303750 7.919753 6.226058 2.008403 6.760568 6.057379 3.964234 3.803473 5.324742 5.623208 6.617535 0.000000 4.206874 0.992546 3.056792 2.816438 3.239404 2.030914 3.092510 5.060316 4.919032 3.997175 4.301337 2.556613 6.357306 7.291814 6.104783 4.290206 7.156291 7.002849 8.592442 8.329323 9.053325 3.023662 2.868162 4.402486 4.859989 3.160191 6.343280 5.198657 4.407482 4.610089 8.089637 4.501077 6.641179 0.000000 9.282554 10.023601 7.311389 8.764537 7.172046 9.778968 8.501554 4.686653 4.914559 6.320383 5.978932 9.637428 3.471587 2.179817 4.081029 8.772774 2.703159 3.919316 1.096554 3.439154 2.170090 9.008616 10.766394 6.770107 6.209155 10.606080 4.783971 8.466177 8.419578 9.870109 2.447042 9.169360 5.013314 9.360560 0.000000 9.410447 9.710087 7.412938 8.877423 6.463502 9.344838 7.200101 4.709001 5.954330 7.180866 5.071081 8.552719 3.457822 3.933159 6.209973 6.695696 5.379003 2.166425 3.430563 1.095481 2.186360 9.555509 10.363800 8.118876 4.476730 9.209287 7.286994 6.251994 6.087820 7.628460 5.974779 8.930927 2.469227 8.941680 4.343508 0.000000 10.336538 10.861442 8.297336 9.812005 7.720386 10.570162 8.783174 5.428709 6.235904 7.645035 6.338165 10.075079 3.962617 3.456432 5.893407 8.618623 4.664096 3.441647 2.170458 2.188797 1.095265 10.281167 11.599629 8.356276 6.124252 10.893306 6.816205 8.206327 8.095496 9.647221 4.796060 10.017825 4.330632 10.107170 2.507751 2.516897 0.000000 C19H16O2 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 0 260.20209999999986 AuxInfo=1/0/N:16,21,20,19,18,17,15,12,10,11,7,14,9,13,5,8,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37OOC3CC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s2s4;s5;;s8;s3s9;s5s8;s6s7;s8;s13;s9;s7;s14s15;s13;s14;s18;s19s20;s4;s6;s10;s11;s12;s15;s16;s16;s16;s17;s1;s18;s2;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6833856 0.1793835 0.1521551 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= 64750 LenC2= 11072 LenP2D= 35947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.18D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -882.628931188800 -882.712977163034 -0.084045974235 -882.878784761366 -0.165807598331 -882.906000770490 -0.027216009124 -882.915935417656 -0.009934647166 -882.918806267102 -0.002870849446 -882.918852058974 -0.000045791872 -882.918871432553 -0.000019373579 -882.918775323024 0.000096109529 -882.918783907820 -0.000008584797 -882.918779395065 0.000004512755 -882.918784880943 -0.000005485878 -882.918785004281 -0.000000123338 -882.918785005769 -0.000000001487 -882.918785005941 -0.000000000172 -882.918785005968 -0.000000000027 -882.918785005987 -0.000000000019 -882.918785006 17 8.784535380110e+02 -5.131701889262e+03 1.831874026516e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 1.29D+03 2.64D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 2.06D+02 2.04D+00. 111 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.46D+00 1.02D-01. 111 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 5.40D-04 1.72D-03. 82 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 9.63D-08 3.02D-05. 11 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 2.23D-11 5.26D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 5.69D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 539 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.173 5.112 222.838 2.675 -5.070 106.811 778.311 20.485 477.112 4.238 -14.593 179.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4663.200S 2017-10-13T14:36:10.000+02:00 -18.76048 -18.76030 -9.95398 -9.95357 -9.93291 -9.92849 -9.92842 -9.92743 -9.92539 -9.92472 -9.92094 -9.91592 -9.91523 -9.91447 -9.91438 -9.91432 -9.91383 -9.91376 -9.91355 -9.91020 -9.90485 -0.93112 -0.91878 -0.81329 -0.78944 -0.76060 -0.73210 -0.71970 -0.69339 -0.68881 -0.66197 -0.65540 -0.62689 -0.59195 -0.57700 -0.56298 -0.54854 -0.53493 -0.50738 -0.48418 -0.46964 -0.46833 -0.44975 -0.44074 -0.42522 -0.41516 -0.40540 -0.40230 -0.39488 -0.39095 -0.38697 -0.38110 -0.37210 -0.36701 -0.36495 -0.36107 -0.34656 -0.34063 -0.33568 -0.32625 -0.31595 -0.30386 -0.29491 -0.29276 -0.28565 -0.27761 -0.26884 -0.25643 -0.24160 -0.22700 -0.21330 -0.20602 -0.19542 -0.08942 -0.07523 -0.05812 -0.02322 -0.00859 0.03278 0.05247 0.05804 0.07034 0.08068 0.09332 0.10047 0.10623 0.10990 0.11344 0.11934 0.12564 0.12675 0.13819 0.14359 0.14498 0.14621 0.14832 0.15573 0.16005 0.18775 0.18912 0.19336 0.19961 0.20287 0.20424 0.20956 0.21686 0.22631 0.23102 0.23876 0.24579 0.25300 0.25662 0.25776 0.27252 0.28038 0.28356 0.29188 0.29377 0.29672 0.30582 0.31705 0.31769 0.32835 0.33361 0.33579 0.33874 0.35185 0.35283 0.35570 0.35760 0.36245 0.36545 0.37355 0.37686 0.38141 0.38570 0.38758 0.39421 0.39621 0.39775 0.40870 0.40987 0.41717 0.42569 0.43289 0.44150 0.45222 0.46453 0.47510 0.47893 0.48761 0.49215 0.50082 0.50674 0.51619 0.53021 0.54277 0.54937 0.55791 0.55981 0.58173 0.59524 0.60267 0.61052 0.61847 0.62453 0.63057 0.64599 0.65103 0.66332 0.66981 0.68724 0.70881 0.72182 0.72985 0.77475 0.80327 0.81690 0.81978 0.84375 0.87296 0.88501 0.89229 0.91207 0.92076 0.93602 0.93982 0.94632 0.95360 0.96797 0.97055 0.99777 1.00491 1.01461 1.02144 1.04299 1.05268 1.07217 1.07221 1.08974 1.09234 1.09999 1.14406 1.15902 1.16199 1.18479 1.20962 1.21112 1.22343 1.23767 1.26856 1.28786 1.30855 1.32441 1.38836 1.40423 1.42113 1.44864 1.51791 1.70124 1.73885 22.25746 22.44173 22.47735 22.54086 22.56736 22.57399 22.59163 22.61260 22.63539 22.64487 22.66158 22.68141 22.70707 22.73502 22.76218 22.76315 22.78023 22.79230 22.81682 41.51034 41.52034 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O C 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 -0.427791 -0.433164 0.328383 -0.343699 0.254173 -0.186746 0.293343 0.246114 0.451507 -0.697968 -0.599978 -0.441075 0.190932 0.421596 -0.491448 -0.829781 -0.479125 -0.372279 -0.433270 -0.261263 -0.248228 0.272911 0.259192 0.252062 0.239058 0.242485 0.245702 0.235305 0.231723 0.238138 0.237692 0.339864 0.222887 0.341323 0.241554 0.228797 0.231073 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 21 O O C C C C C C C C C C C C C C C C C C C -0.087927 -0.091840 0.328383 -0.070788 0.254173 0.072446 0.293343 0.246114 0.451507 -0.445907 -0.360920 -0.198590 0.190932 0.421596 -0.245746 -0.124615 -0.241433 -0.149392 -0.191716 -0.032466 -0.017155 0.00000 1.26625036e+00 1.04164791e+00 -6.79200125e-02 3.81172656e+02 5.11195470e+00 2.22837978e+02 2.67545575e+00 -5.07044498e+00 1.06810545e+02 -0.0007 -0.0006 -0.0002 3.4509 9.7898 14.3306 41.3252 49.6240 76.5455 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.2933 49.5816 76.5421 119.7913 131.5277 145.4986 156.3886 191.1661 214.6265 231.4212 252.7037 270.7182 284.7160 307.7906 332.5357 357.9812 392.1002 394.8338 413.9498 437.6842 452.6995 483.4072 496.7812 514.8647 527.5814 535.4073 548.2368 589.5191 598.1512 639.0164 689.2777 704.7073 720.3702 753.3043 758.9054 763.5014 802.5218 806.2289 833.7890 837.8423 873.9355 886.0942 887.3565 907.5486 917.2444 931.6104 937.6904 952.1098 958.9810 984.5972 993.7761 1015.2642 1038.4789 1044.4241 1054.3978 1103.0377 1120.8923 1157.9412 1174.5898 1178.6536 1193.4732 1209.0457 1218.7860 1231.7003 1239.8751 1266.9846 1272.5144 1286.0260 1299.7593 1330.6514 1346.4947 1355.7646 1372.1104 1382.7878 1397.5634 1404.7469 1408.2530 1429.1208 1447.5609 1468.0373 1470.3090 1476.2871 1504.5116 1512.3723 1569.2336 1610.5686 1624.2433 1629.3062 1634.9581 2972.0563 3047.1883 3070.6296 3075.6542 3091.7617 3120.7655 3123.3238 3123.7155 3133.7911 3134.5080 3145.7835 3148.8731 3160.4172 3167.0323 3536.7425 3539.9840 5.2619 4.8496 4.5572 4.3950 4.9802 3.8175 4.5846 3.1974 1.1806 3.8343 3.6217 3.5340 1.2726 1.1619 4.2903 4.6457 4.5946 3.2495 4.0890 3.1054 4.5366 4.5623 5.0868 4.3299 5.5974 3.3704 3.2717 3.6096 4.9405 6.0199 5.0741 3.8569 5.7210 4.2226 1.3351 4.1607 2.3788 2.5599 1.4502 1.7044 4.3123 1.7834 2.8575 1.7779 2.4139 3.6257 2.5433 3.9371 1.4099 1.3829 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