Gaussian 09 GINC-KIMIK2025 CBGUSER 000232894 EM64L-G09RevD.01 15-Dec-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 228.1586999999999 0 1 AuxInfo=1/0/N:18,17,15,16,7,13,14,6,8,10,11,4,9,12,5,1,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,13.3,14.3,16.1,17.1/rA:36O1OO1CCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s1s5s8;s4;s5;s2s3s10;s11;s11;s13;s14;s15s16;s2;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4303.inp" -scrdir="/scratch/" chk=000232894.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232894 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 16 16 16 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 15.9949146 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 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 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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 18 9 12 18 12 5 6 10 19 9 11 20 7 21 22 8 23 24 9 25 26 12 27 28 13 14 15 29 16 30 17 31 17 32 33 34 35 36 1.2069 1.3791 1.4523 1.2088 1.5546 1.5398 1.5415 1.1191 1.5343 1.5099 1.1223 1.5305 1.114 1.1056 1.531 1.1089 1.1077 1.5157 1.1099 1.1077 1.5012 1.1176 1.1109 1.4038 1.4031 1.3976 1.0876 1.3972 1.0897 1.3982 1.0887 1.3985 1.0891 1.0879 1.0943 1.095 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 5 5 5 6 6 10 4 4 4 9 9 11 4 4 4 7 7 21 6 6 6 8 8 23 7 7 7 9 9 25 1 1 5 4 4 4 12 12 27 5 5 13 2 2 3 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 2 2 2 34 34 35 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 6 10 19 10 19 19 9 11 20 11 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 5 8 8 12 27 28 27 28 28 13 14 14 3 10 10 15 29 29 16 30 30 17 31 31 17 32 32 16 33 33 34 35 36 35 36 36 116.942 110.1169 110.2744 108.2316 110.7269 109.0276 108.3995 109.3097 111.5893 108.1634 112.3945 106.0988 109.0537 111.421 109.3146 110.5592 109.7576 110.2371 105.3709 111.5449 110.1048 109.9038 109.7911 109.7044 105.6221 110.779 110.4688 110.7519 109.6022 109.609 105.4947 123.6053 121.5536 114.8327 112.3117 110.1957 110.9008 109.5768 108.7168 104.8621 119.5037 120.9479 119.5425 121.488 108.0259 130.4757 120.1035 120.351 119.5443 120.1061 119.9358 119.9335 120.2255 119.8147 119.9595 120.2501 119.7605 119.9886 119.7702 120.1262 120.1025 109.1741 102.6294 109.986 111.9582 110.7171 112.0602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 12 12 12 6 6 6 10 10 10 19 19 19 5 5 5 10 10 10 19 19 19 5 5 5 6 6 6 19 19 19 4 4 11 11 20 20 4 4 9 9 20 20 4 4 4 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 25 25 26 26 4 4 27 27 28 28 5 5 14 14 5 5 13 13 11 11 29 29 11 11 30 30 13 13 31 31 14 14 32 32 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 10 34 35 36 9 11 20 9 11 20 9 11 20 7 21 22 7 21 22 7 21 22 12 27 28 12 27 28 12 27 28 1 8 1 8 1 8 13 14 13 14 13 14 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 1 5 1 5 1 5 2 3 2 3 2 3 15 29 15 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 33 -0.1774 -179.1208 -67.0812 173.9966 54.587 55.2795 -179.7747 -59.8197 177.7665 -57.2877 62.6673 -63.8121 61.1337 -178.9113 -58.1035 -179.589 64.8524 179.6766 58.191 -57.3676 60.501 -60.9845 -176.5431 170.9132 48.4428 -67.2164 -66.959 170.5706 54.9114 52.5947 -69.8757 174.4651 126.7338 -54.3058 2.2574 -178.7821 -116.8481 62.1123 108.8846 -70.2246 -127.9069 52.9839 -10.5447 170.346 56.8274 -65.3246 178.7299 178.055 55.903 -60.0425 -66.3126 171.5354 55.5899 -52.8401 -174.4843 69.0049 69.4923 -52.1518 -168.6626 -174.8577 63.4981 -53.0127 -127.9788 53.0372 -5.8269 175.1891 109.5086 -69.4754 -141.8335 39.3509 -19.0137 162.1707 95.0605 -83.7551 -178.7158 1.6881 0.406 -179.1901 178.7564 -3.0488 -0.3525 177.8423 -0.059 -179.8789 179.5404 -0.2795 -0.0484 179.606 -178.2432 1.4111 -0.3431 -179.97 179.4766 -0.1503 0.3969 -179.9761 -179.2566 0.3704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9520 LenP2D= 31115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.13D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00242 0.00308 0.00522 0.00561 0.00595 0.00970 0.01517 0.01666 0.02043 0.02075 0.02089 0.02104 0.02110 0.02112 0.02117 0.02118 0.02132 0.02223 0.03269 0.03669 0.03770 0.04013 0.04256 0.04439 0.04762 0.04831 0.04992 0.05274 0.05359 0.05671 0.06059 0.06642 0.07467 0.08064 0.08240 0.08585 0.09339 0.09626 0.10156 0.10656 0.11274 0.12943 0.13200 0.15367 0.15965 0.15978 0.16000 0.16000 0.16002 0.16011 0.16127 0.16285 0.17769 0.17973 0.20372 0.21959 0.21999 0.23328 0.23609 0.23756 0.24618 0.25038 0.25635 0.26437 0.27201 0.27738 0.28334 0.28705 0.29588 0.30445 0.30663 0.31304 0.31689 0.31805 0.32144 0.32249 0.32553 0.32632 0.32733 0.32808 0.32833 0.33079 0.33816 0.34246 0.34314 0.34470 0.34871 0.34932 0.34992 0.35075 0.35191 0.38219 0.41605 0.41696 0.45168 0.45610 0.45807 0.46330 0.48433 0.83076 1.01136 RFO step: Lambda=-4.45108522D-07. 1 2 3 0.00186315 0.00000243 0.00000000 0.00000176 0.00000086 0.00000086 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 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 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 2.37661 2.64370 2.80412 2.36786 2.98695 2.92764 2.91937 2.09546 2.92836 2.87428 2.10216 2.91561 2.08917 2.09980 2.93919 2.09309 2.08980 2.88323 2.08443 2.09602 2.87056 2.09312 2.09041 2.67826 2.68190 2.67162 2.07447 2.66713 2.06951 2.67048 2.07091 2.67363 2.07083 2.07081 2.08420 2.07648 2.08439 2.01852 1.93174 1.92782 1.88785 1.94330 1.88980 1.88136 1.88740 1.98046 1.85077 1.98399 1.85119 1.90101 1.96180 1.90316 1.90198 1.91409 1.90927 1.87132 1.93771 1.91438 1.92654 1.90604 1.91098 1.86674 1.91284 1.95034 1.89858 1.90147 1.90608 1.89405 2.15093 2.12901 2.00245 1.96818 1.92045 1.94596 1.87015 1.90010 1.85398 2.10094 2.11318 2.06900 2.14131 1.92862 2.21301 2.11190 2.08387 2.08742 2.10572 2.09014 2.08713 2.09357 2.09289 2.09673 2.10019 2.08978 2.09318 2.08598 2.09865 2.09855 1.92501 1.82845 1.92432 1.94101 1.90390 1.94046 -0.02640 3.09277 -1.02634 -3.11656 1.07741 0.94904 -3.11619 -1.03023 3.10940 -0.95583 1.13013 -1.11861 1.09934 -3.09788 -0.98348 -3.10985 1.13596 -3.13492 1.02190 -1.01548 1.08298 -1.04338 -3.08076 2.93949 0.85262 -1.19983 -1.19002 3.00630 0.95385 0.88033 -1.20654 3.02420 2.10913 -0.99057 -0.10678 3.07671 -2.19506 0.98843 2.01430 -1.11427 -2.10250 1.05212 -0.04275 3.11187 0.97752 -1.13059 3.10000 3.09766 0.98955 -1.06304 -1.13775 3.03732 0.98473 -0.94906 -3.05861 1.13380 1.16397 -0.94559 -3.03636 -3.08062 1.09301 -0.99776 -2.10523 0.99505 0.03366 3.13394 2.09972 -1.08319 2.80298 -0.36219 -1.36449 1.75353 0.63370 -2.53147 -3.12348 0.02101 0.00541 -3.13328 3.12187 -0.04119 -0.00692 3.11319 -0.00012 -3.14084 3.13857 -0.00216 0.00318 3.13573 -3.11697 0.01557 -0.00374 -3.14041 3.13698 0.00031 0.00223 3.13890 -3.13030 0.00637 -0.00018 -0.00025 0.00004 -0.00004 -0.00011 0.00006 -0.00003 -0.00001 0.00001 0.00011 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00006 0.00003 0.00000 0.00013 0.00002 0.00002 0.00001 0.00002 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00005 0.00001 0.00001 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00007 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00003 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00039 -0.00024 -0.00002 -0.00033 -0.00037 0.00006 0.00044 -0.00003 -0.00001 0.00029 -0.00002 0.00009 0.00007 -0.00009 -0.00026 0.00008 0.00005 0.00017 0.00017 0.00003 0.00021 -0.00015 0.00013 0.00007 0.00004 0.00011 0.00001 0.00003 0.00004 0.00003 0.00004 0.00011 0.00002 0.00003 0.00002 0.00001 0.00002 0.00021 0.00009 0.00012 0.00023 -0.00005 -0.00006 -0.00033 0.00063 -0.00029 0.00025 -0.00030 -0.00013 -0.00011 -0.00022 0.00026 0.00028 0.00003 0.00013 -0.00049 0.00012 0.00005 -0.00006 0.00015 0.00002 -0.00030 0.00076 0.00002 0.00022 -0.00022 0.00002 -0.00081 0.00004 -0.00005 0.00004 0.00015 -0.00009 -0.00046 0.00040 0.00021 -0.00018 0.00003 -0.00005 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0.00001 0.00006 0.00000 0.00003 0.00012 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00021 0.00008 0.00012 0.00053 -0.00016 -0.00026 -0.00031 0.00107 -0.00002 0.00034 -0.00061 -0.00038 -0.00037 -0.00025 0.00011 0.00027 0.00002 0.00002 -0.00015 0.00022 -0.00014 -0.00006 0.00016 0.00008 -0.00028 0.00110 0.00016 0.00019 -0.00033 -0.00025 -0.00089 -0.00004 0.00002 0.00007 0.00034 -0.00018 0.00003 -0.00001 0.00026 -0.00048 0.00009 -0.00009 0.00000 0.00022 -0.00026 0.00005 -0.00003 0.00012 -0.00009 0.00007 0.00002 -0.00008 0.00002 0.00000 -0.00002 -0.00005 0.00008 -0.00003 -0.00001 0.00003 -0.00002 -0.00009 -0.00008 -0.00016 -0.00001 0.00025 0.00007 -0.00101 -0.00053 -0.00335 -0.00324 -0.00320 -0.00032 -0.00030 -0.00054 -0.00038 -0.00036 -0.00060 -0.00038 -0.00035 -0.00059 -0.00034 -0.00027 -0.00030 -0.00044 -0.00037 -0.00040 0.00019 0.00026 0.00023 -0.00052 -0.00061 0.00008 -0.00045 -0.00053 0.00016 -0.00105 -0.00113 -0.00044 0.00388 0.00235 0.00351 0.00198 0.00457 0.00305 -0.00017 -0.00064 0.00077 0.00030 -0.00034 -0.00081 -0.00006 -0.00031 0.00015 -0.00008 -0.00034 0.00013 -0.00024 -0.00050 -0.00004 0.00115 0.00073 0.00161 0.00123 0.00080 0.00169 0.00103 0.00061 0.00149 -0.00433 -0.00282 -0.00365 -0.00215 -0.00507 -0.00356 0.00317 0.00368 0.00315 0.00366 0.00271 0.00322 -0.00023 -0.00031 0.00024 0.00015 0.00027 0.00051 -0.00019 0.00004 -0.00015 -0.00008 -0.00006 0.00001 0.00007 0.00001 -0.00017 -0.00023 0.00002 0.00014 -0.00005 0.00006 0.00002 -0.00009 0.00008 -0.00004 2.37627 2.64308 2.80421 2.36770 2.98616 2.92777 2.91957 2.09545 2.92847 2.87483 2.10216 2.91574 2.08917 2.09976 2.93889 2.09312 2.08985 2.88355 2.08458 2.09610 2.87096 2.09308 2.09052 2.67825 2.68192 2.67177 2.07448 2.66714 2.06957 2.67048 2.07094 2.67375 2.07084 2.07083 2.08422 2.07648 2.08440 2.01873 1.93182 1.92794 1.88838 1.94314 1.88954 1.88105 1.88847 1.98044 1.85112 1.98338 1.85081 1.90065 1.96155 1.90326 1.90224 1.91410 1.90928 1.87117 1.93793 1.91424 1.92648 1.90620 1.91106 1.86646 1.91394 1.95050 1.89877 1.90113 1.90582 1.89315 2.15090 2.12903 2.00252 1.96851 1.92027 1.94599 1.87014 1.90036 1.85350 2.10103 2.11309 2.06899 2.14152 1.92836 2.21307 2.11187 2.08398 2.08733 2.10579 2.09016 2.08705 2.09359 2.09289 2.09671 2.10014 2.08986 2.09315 2.08597 2.09868 2.09853 1.92492 1.82838 1.92416 1.94100 1.90415 1.94053 -0.02741 3.09224 -1.02969 -3.11981 1.07421 0.94872 -3.11649 -1.03077 3.10902 -0.95619 1.12953 -1.11898 1.09899 -3.09847 -0.98382 -3.11012 1.13566 -3.13536 1.02153 -1.01588 1.08317 -1.04312 -3.08053 2.93896 0.85201 -1.19975 -1.19047 3.00577 0.95401 0.87928 -1.20767 3.02376 2.11301 -0.98821 -0.10328 3.07869 -2.19049 0.99148 2.01413 -1.11491 -2.10173 1.05242 -0.04308 3.11106 0.97746 -1.13091 3.10015 3.09758 0.98921 -1.06292 -1.13799 3.03682 0.98469 -0.94791 -3.05788 1.13541 1.16520 -0.94478 -3.03467 -3.07959 1.09362 -0.99627 -2.10955 0.99223 0.03002 3.13180 2.09465 -1.08675 2.80615 -0.35850 -1.36134 1.75719 0.63641 -2.52824 -3.12371 0.02070 0.00565 -3.13313 3.12215 -0.04069 -0.00712 3.11323 -0.00027 -3.14092 3.13850 -0.00215 0.00325 3.13574 -3.11714 0.01535 -0.00372 -3.14028 3.13693 0.00037 0.00225 3.13881 -3.13023 0.00634 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000032 0.009140 0.001863 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.549071e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 18 9 12 18 12 5 6 10 19 9 11 20 7 21 22 8 23 24 9 25 26 12 27 28 13 14 15 29 16 30 17 31 17 32 33 34 35 36 1.2576 1.399 1.4839 1.253 1.5806 1.5492 1.5449 1.1089 1.5496 1.521 1.1124 1.5429 1.1055 1.1112 1.5554 1.1076 1.1059 1.5257 1.103 1.1092 1.519 1.1076 1.1062 1.4173 1.4192 1.4138 1.0978 1.4114 1.0951 1.4132 1.0959 1.4148 1.0958 1.0958 1.1029 1.0988 1.103 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 12 5 5 5 6 6 10 4 4 4 9 9 11 4 4 4 7 7 21 6 6 6 8 8 23 7 7 7 9 9 25 1 1 5 4 4 4 12 12 27 5 5 13 2 2 3 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 2 2 2 34 34 35 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 6 10 19 10 19 19 9 11 20 11 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 5 8 8 12 27 28 27 28 28 13 14 14 3 10 10 15 29 29 16 30 30 17 31 31 17 32 32 16 33 33 34 35 36 35 36 36 115.6527 110.6807 110.456 108.1656 111.3428 108.2774 107.7938 108.1401 113.4722 106.0415 113.674 106.0656 108.9201 112.403 109.0428 108.9752 109.669 109.3931 107.2186 111.0224 109.6856 110.3828 109.208 109.4913 106.9564 109.5976 111.7464 108.7806 108.946 109.2102 108.5208 123.2394 121.9835 114.7321 112.7682 110.0339 111.4955 107.1517 108.8677 106.2251 120.3749 121.0763 118.5447 122.6878 110.5016 126.7964 121.003 119.3967 119.6001 120.6489 119.7561 119.5837 119.9527 119.9138 120.1335 120.3318 119.7357 119.9305 119.5177 120.2438 120.2379 110.2952 104.7627 110.2555 111.2115 109.0856 111.1801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 12 12 12 6 6 6 10 10 10 19 19 19 5 5 5 10 10 10 19 19 19 5 5 5 6 6 6 19 19 19 4 4 11 11 20 20 4 4 9 9 20 20 4 4 4 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 25 25 26 26 4 4 27 27 28 28 5 5 14 14 5 5 13 13 11 11 29 29 11 11 30 30 13 13 31 31 14 14 32 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 12 12 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 10 34 35 36 9 11 20 9 11 20 9 11 20 7 21 22 7 21 22 7 21 22 12 27 28 12 27 28 12 27 28 1 8 1 8 1 8 13 14 13 14 13 14 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 1 5 1 5 1 5 2 3 2 3 2 3 15 29 15 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 -1.5124 177.2025 -58.805 -178.5659 61.7308 54.376 -178.5448 -59.028 178.1557 -54.7652 64.7516 -64.0915 62.9876 -177.4956 -56.3493 -178.1811 65.0859 -179.6178 58.5504 -58.1825 62.0503 -59.7816 -176.5145 168.4202 48.8515 -68.745 -68.1831 172.2482 54.6517 50.4391 -69.1295 173.2739 120.8442 -56.7552 -6.1181 176.2824 -125.7677 56.6328 115.4107 -63.8429 -120.4644 60.2821 -2.4492 178.2972 56.0078 -64.7782 177.6171 177.4827 56.6968 -60.9079 -65.1885 174.0256 56.4209 -54.3771 -175.2454 64.9621 66.6903 -54.178 -173.9705 -176.5067 62.625 -57.1675 -120.6205 57.0124 1.9288 179.5618 120.3049 -62.0622 160.5989 -20.7517 -78.1793 100.4701 36.3081 -145.0425 -178.9623 1.204 0.3099 -179.5238 178.8702 -2.3603 -0.3967 178.3728 -0.0068 -179.9569 179.8265 -0.1236 0.1821 179.6639 -178.5895 0.8923 -0.2142 -179.9325 179.7358 0.0175 0.1275 179.8458 -179.3532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 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2.951380 5.118952 4.235022 5.171294 5.086145 0.000000 3.170167 5.061500 4.964628 2.169701 1.112414 2.752974 3.322271 2.768143 2.143102 2.795141 2.155963 4.248040 2.604393 3.460683 4.016777 4.615287 4.842192 6.486289 3.081114 0.000000 5.010299 3.807346 2.702487 2.177160 3.529863 1.105544 2.179661 3.510968 3.932974 2.775828 4.758946 2.769835 5.749651 5.302532 6.976800 6.608175 7.350845 4.626911 2.488055 3.766317 0.000000 4.594061 4.292316 3.987094 2.180443 2.841923 1.111166 2.180289 2.833568 3.346870 2.773994 4.239728 3.505612 4.949219 5.202589 6.311524 6.508470 6.988162 5.446578 3.085687 2.561245 1.784433 0.000000 3.491102 5.959534 4.337281 2.854518 3.446005 2.181420 1.107617 2.186205 2.807568 4.270742 4.678462 4.669120 5.951639 4.914692 7.142195 6.298601 7.293344 6.817953 2.647063 4.025789 2.492892 3.095381 0.000000 4.423385 6.255592 5.103589 3.526452 4.021539 2.189048 1.105872 2.188581 3.475433 4.739256 5.496240 5.197060 6.537076 6.107523 7.875704 7.518645 8.306781 7.146542 3.824983 4.128818 2.529749 2.499496 1.778828 0.000000 2.550367 7.599111 6.434350 4.003848 3.523934 3.521715 2.215188 1.103032 2.153457 5.484042 4.721178 6.410278 5.742735 5.226813 6.964137 6.541302 7.312823 8.722420 4.187178 3.767469 4.364668 3.856159 2.512152 2.568500 0.000000 3.146425 6.691431 6.054483 3.415448 2.853647 2.824450 2.181783 1.109168 2.161430 4.623185 4.236654 5.714821 4.968455 5.178906 6.329253 6.492810 6.990935 7.933448 4.059871 2.575761 3.831669 2.651406 3.092797 2.491458 1.795602 0.000000 4.919763 2.779265 3.041901 2.187658 2.717005 3.511657 4.746282 5.019161 4.174276 1.107631 2.564125 2.127601 2.986319 3.099580 3.776982 3.862133 4.157645 4.120705 2.556708 3.043544 3.817676 3.750366 4.991984 5.648559 6.022493 5.235155 0.000000 5.343272 2.490694 3.275166 2.205146 2.900087 2.782714 4.232329 4.638190 4.281244 1.106196 3.475079 2.148940 3.759409 4.431588 4.858157 5.391739 5.577839 3.949649 3.093935 2.680167 3.078150 2.541237 4.803146 4.884499 5.733932 4.554272 1.770655 0.000000 4.387525 5.695948 6.160025 3.863716 2.748451 4.897469 5.605780 4.928667 3.889433 3.757766 2.177412 5.228009 1.097764 3.434094 2.176462 3.913861 3.439705 7.157149 4.567856 2.332403 5.769378 4.677377 6.173622 6.458175 5.785975 4.711473 3.303578 3.556960 0.000000 2.772817 5.869900 4.695999 3.109287 2.770670 4.405018 4.566592 4.345538 3.011178 3.871423 2.180873 4.678074 3.433616 1.095138 3.918769 2.171983 3.440054 6.921969 2.515146 3.836759 4.962761 5.154518 4.255290 5.666874 4.834806 5.100047 3.499852 4.753074 4.342976 0.000000 5.829360 6.954318 7.499026 5.726590 4.727333 7.042248 7.749249 7.067935 5.759200 5.393871 3.453041 6.630405 2.178287 3.919715 1.095876 3.438817 2.180105 8.265238 6.104743 4.689784 7.803983 7.001602 8.104122 8.708596 7.806335 7.029347 4.512292 5.422391 2.502510 5.014601 0.000000 4.733979 7.081427 6.334426 5.235572 4.733222 6.698522 7.026005 6.669848 5.202523 5.460001 3.448691 6.189848 3.911909 2.174199 3.437127 1.095835 2.179387 8.045185 4.754142 5.586697 7.215620 7.319428 6.749078 8.131157 7.127132 7.291703 4.643787 6.260382 5.009652 2.495628 4.346378 0.000000 5.973226 7.567555 7.575304 6.255852 5.466033 7.757471 8.317954 7.760527 6.266450 6.084035 3.945183 7.036810 3.442380 3.444737 2.181243 2.182680 1.095824 8.666214 6.182147 5.916393 8.392269 8.064142 8.339486 9.393689 8.353811 8.067723 5.072917 6.539602 4.346240 4.344076 2.515253 2.513445 0.000000 8.526505 2.133922 2.708586 5.234869 6.568254 5.728076 7.066074 8.097135 7.730039 4.108582 6.709617 2.724003 7.209989 6.773694 7.726313 7.316002 7.776242 1.102913 5.130383 6.901247 5.084180 6.070247 7.028933 7.606036 9.034132 8.416203 4.265753 4.524025 7.467694 6.720779 8.328855 7.648073 8.410965 0.000000 9.252092 2.059193 3.797976 5.787141 7.019980 6.088639 7.564671 8.541736 8.301899 4.455226 7.266106 3.318601 7.516909 7.644484 8.103332 8.218194 8.437871 1.098828 6.015331 7.068282 5.497845 6.103180 7.776111 7.977935 9.561287 8.631085 4.712406 4.419733 7.522453 7.767253 8.530347 8.730213 9.089231 1.816813 0.000000 8.586159 2.133499 2.728996 5.117103 6.575194 5.113910 6.450044 7.648325 7.618685 4.150671 7.098456 2.744597 7.663866 7.409198 8.446468 8.211568 8.701476 1.103013 5.208015 6.745810 4.289901 5.303641 6.545138 6.753248 8.581941 7.853923 4.723095 4.315049 7.729059 7.293172 9.056097 8.669929 9.475761 1.796835 1.816554 0.000000 0.4689510 0.3106134 0.2111521 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9456 LenP2D= 30864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.81D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -806.642185064380 -806.648813528896 -0.006628464516 -806.893671390110 -0.244857861213 -806.829897561335 0.063773828774 -806.994999157411 -0.165101596075 -807.009477116088 -0.014477958677 -807.010388090488 -0.000910974400 -807.010592948422 -0.000204857934 -807.010599864738 -0.000006916316 -807.010720264005 -0.000120399267 -807.010720059190 0.000000204815 -807.010720594886 -0.000000535696 -807.010720685298 -0.000000090412 -807.010720712611 -0.000000027313 -807.010720714413 -0.000000001801 -807.010720714477 -0.000000000064 -807.010720714514 -0.000000000037 -807.010720714477 0.000000000037 -807.010720714 18 8.039164577250e+02 -4.521521930991e+03 1.591025369420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.22949187e-01 -4.17758983e-01 -6.70447236e-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 8 8 8 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 0.064409358 -0.005961525 0.043916195 0.013980873 -0.012313714 -0.006271428 -0.049703766 0.041458703 0.024584632 -0.007651123 0.002909714 -0.003685478 0.003738018 -0.003368321 -0.004331481 -0.014238812 0.000681180 0.007819999 -0.010006318 0.006913640 0.000844370 0.004007951 0.014420074 0.003952092 -0.051115224 0.012629640 -0.038918693 0.015707429 -0.004129775 -0.001890119 -0.002668316 0.009566961 -0.006948223 0.041121403 -0.034220477 -0.022887874 0.000708946 0.000346412 -0.001078216 -0.002179265 0.002447121 0.005907345 0.003968038 -0.005766644 -0.009210614 0.000589279 -0.002882520 0.009715172 0.005387217 -0.008416236 0.000546334 -0.000830446 -0.006596126 -0.001563187 0.000471481 0.001865451 -0.004960035 -0.002795888 -0.001546147 0.005845647 0.006501452 0.000708132 -0.001070507 0.003528825 -0.000112470 -0.003396186 0.000939643 -0.001424974 -0.000477347 0.000449248 -0.000172786 -0.000082869 0.001381363 -0.004167048 -0.000803286 -0.002202420 -0.002579996 -0.002969351 -0.008965012 0.005634882 0.001614351 -0.000823943 0.003390442 0.001494118 -0.001756986 0.003268923 -0.005389036 -0.001166880 0.001021067 0.002877363 0.001710800 -0.002634498 -0.004044241 0.001128798 -0.001820549 0.004152583 0.002993095 -0.004534038 0.000398246 -0.004738978 -0.001111551 0.005334709 -0.005245600 -0.004101175 0.001582223 -0.006634240 0.000598229 -0.000607209 0.064409358 0.014002853 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -807.026607151210 -807.026677028381 -0.000069877171 -807.026676546602 0.000000481779 -807.026677581588 -0.000001034986 -807.026677830664 -0.000000249076 -807.026677861180 -0.000000030516 -807.026677862698 -0.000000001518 -807.026677862758 -0.000000000060 -807.026677862806 -0.000000000048 -807.026677862804 0.000000000003 -807.026677863 10 8.029977634874e+02 -4.479937674620e+03 1.570779693777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.00299 -0.00182 -0.00220 0.00048 0.00319 -0.00375 -0.00368 -0.00482 -0.00142 0.00564 -0.00027 0.05862 0.00367 -0.00885 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13255 0.85913 0.97963 0.86074 1.03099 1.33395 0.99922 0.25445 0.42466 0.29886 1.13243 0.85925 0.95377 0.89265 1.05953 1.16253 1.18782 0.25268 0.36642 0.39844 1.13253 0.85915 0.97605 0.85699 1.21281 1.10994 1.05426 0.39752 0.40180 0.24092 1.17436 0.81408 0.72248 0.58686 0.82896 0.85932 0.91498 0.00903 0.02031 0.12909 1.17429 0.81388 0.71671 0.69370 0.86934 0.86815 0.90569 0.05987 0.06692 0.19793 1.17428 0.81417 0.72105 0.64449 0.90457 0.85714 0.90136 0.19930 0.06245 0.17430 1.17430 0.81425 0.72311 0.63801 0.84909 0.89429 0.91056 0.08166 0.13903 0.19282 1.17426 0.81415 0.72499 0.65833 0.87347 0.88779 0.92057 0.09081 0.15147 0.21747 1.17470 0.81374 0.79194 0.37476 0.79135 0.91273 0.72351 0.08281 0.07626 0.11146 1.17422 0.81407 0.72283 0.69054 0.87379 0.90578 0.91510 0.11795 0.16616 0.16930 1.17438 0.81394 0.75231 0.41389 0.82027 0.84513 0.92043 0.05771 -0.00241 -0.29431 1.17469 0.81389 0.80574 0.26537 0.85602 0.74582 0.81843 0.08260 0.12788 0.08078 1.17440 0.81402 0.75218 0.55024 0.82134 0.86567 0.92480 0.18982 0.15803 0.19539 1.17439 0.81399 0.75347 0.54684 0.81849 0.86408 0.92924 0.18864 0.11044 0.15508 1.17441 0.81414 0.75452 0.52478 0.81572 0.86040 0.92856 0.17887 0.10905 0.06866 1.17441 0.81412 0.75454 0.53540 0.81217 0.85963 0.93321 0.15417 0.10489 0.10837 1.17442 0.81416 0.75490 0.53870 0.82092 0.87195 0.90911 0.20730 0.17530 -0.02338 1.17437 0.81433 0.75156 0.67242 0.74857 0.92314 0.95755 0.09742 0.18113 0.18425 0.51272 0.23521 0.51091 0.26350 0.51277 0.23953 0.51268 0.29925 0.51257 0.26529 0.51391 0.26816 0.50976 0.24384 0.50856 0.27626 0.50318 0.21543 0.50688 0.25332 0.51700 0.25600 0.51575 0.24586 0.51629 0.25955 0.51609 0.25907 0.51595 0.25681 0.50981 0.24745 0.51297 0.25258 0.51011 0.24958 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 O O O 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 -0.174181 -0.265527 -0.241973 -0.059464 -0.366471 -0.453124 -0.417106 -0.513306 0.146738 -0.549743 0.498670 0.228772 -0.445894 -0.354660 -0.229115 -0.250921 -0.243380 -0.504737 0.252071 0.225597 0.247706 0.188076 0.222142 0.217929 0.246399 0.215171 0.281395 0.239801 0.227003 0.238398 0.224164 0.224841 0.227234 0.242741 0.234447 0.240309 0.00000 -1.14357829e+00 -2.67863241e-01 -1.10674803e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9067 -0.6808 -2.8131 4.1019 -106.6165 -97.5388 -105.9977 -5.5558 0.1872 -4.2165 -3.2322 5.8456 -2.6133 -5.5558 0.1872 -4.2165 -53.5367 -12.0036 -8.2401 -14.2000 -74.9213 -32.3272 29.0255 -7.4084 -6.1254 -14.1740 -3542.3260 -2425.9223 -546.6531 67.3596 -14.3027 -44.0357 -156.0761 -71.0713 -147.1013 -901.9683 -762.3331 -517.0360 -43.4799 -40.9622 -55.4958 0 -807.0266779 4.246E-9 7.647E-5 -2.4030832,4.3460341,-1.9429509,-4.1305722,0.1391896,-3.1348926 C01 [X(C15H18O3)] -1.1435783 -0.2678632 -1.106748 @ -0.000130707 -0.000011641 -0.000130352 0.000160515 0.000189839 0.000152781 0.000012380 0.000020574 -0.000046749 0.000271598 -0.000073452 -0.000030317 -0.000320211 0.000099227 -0.000005746 -0.000070713 -0.000007030 -0.000035593 0.000052918 0.000018227 -0.000006749 -0.000092003 -0.000040549 -0.000010105 0.000267641 -0.000034018 0.000154485 -0.000002374 0.000184812 0.000015096 0.000062092 -0.000084649 0.000013559 -0.000246400 -0.000239705 -0.000052248 -0.000022609 0.000053216 -0.000006761 0.000020396 0.000018018 -0.000010326 0.000021024 -0.000030202 0.000002069 -0.000016682 0.000009039 0.000041829 0.000013206 -0.000022557 -0.000036466 -0.000063744 -0.000060578 0.000029692 -0.000045283 -0.000010028 -0.000006436 0.000039245 -0.000009271 0.000008446 0.000000413 0.000008550 -0.000002062 -0.000010298 0.000008648 0.000017856 -0.000011344 0.000010094 0.000006105 -0.000011933 0.000003658 0.000006616 0.000019298 0.000028391 -0.000003649 0.000019211 0.000041151 0.000011180 0.000006711 -0.000015499 -0.000017195 0.000037920 -0.000044750 -0.000030822 0.000002394 -0.000006282 -0.000010979 -0.000009477 -0.000005798 0.000010141 0.000000536 -0.000004833 -0.000011530 0.000005366 -0.000006806 0.000000947 0.000006153 -0.000004782 0.000000609 0.000014920 -0.000017129 -0.000004967 0.000000093 0.000010452 -0.000004413 0.000019745 0.000025666 -0.000007946 228.1586999999999 AuxInfo=1/0/N:18,17,15,16,7,13,14,6,8,10,11,4,9,12,5,1,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,13.3,14.3,16.1,17.1/rA:36O1OO1CCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s1s5s8;s4;s5;s2s3s10;s11;s11;s13;s14;s15s16;s2;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000232894 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:18,17,15,16,7,13,14,6,8,10,11,4,9,12,5,1,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,13.3,14.3,16.1,17.1/rA:36O1OO1CCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s1s5s8;s4;s5;s2s3s10;s11;s11;s13;s14;s15s16;s2;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5075.inp" -scrdir="/scratch/" chk=000232894-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232894 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 16 16 16 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 15.9949146 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 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 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| 0.000301 0.000086 0.109374 0.028801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.246914e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1299.1335734221 216 504 216 66 66 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 36 36 36 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 0 228.1586999999999 AuxInfo=1/0/N:18,17,15,16,7,13,14,6,8,10,11,4,9,12,5,1,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,13.3,14.3,16.1,17.1/rA:36O1OO1CCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s1s5s8;s4;s5;s2s3s10;s11;s11;s13;s14;s15s16;s2;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.204807 0.000000 6.117071 2.328223 0.000000 3.527278 3.750107 2.930008 0.000000 2.473763 4.963123 4.440627 1.580625 0.000000 4.088282 4.210394 3.325741 1.549240 2.574516 0.000000 3.498656 5.707859 4.481333 2.569545 3.024784 1.542873 0.000000 2.437677 6.566845 5.575145 3.012820 2.589892 2.553681 1.555352 0.000000 1.257646 6.251558 5.315714 2.534735 1.549621 2.931920 2.517717 1.525737 0.000000 4.857554 2.398584 2.481468 1.544865 2.567445 2.555164 3.936678 4.440590 3.911531 0.000000 2.872970 5.280401 4.929899 2.593645 1.521006 3.944954 4.453850 3.942868 2.570525 3.023983 0.000000 5.987634 1.398984 1.253020 2.551559 3.928018 3.132626 4.537689 5.427031 5.080630 1.519037 4.362706 0.000000 3.956987 5.653417 5.836642 3.652327 2.549941 4.922618 5.571057 4.941259 3.667123 3.636557 1.417275 5.038521 0.000000 3.032543 5.741762 5.003798 3.215311 2.560480 4.647729 5.006504 4.623369 3.170407 3.693390 1.419202 4.714642 2.438252 0.000000 4.897673 6.400784 6.665061 4.841898 3.855509 6.221753 6.871707 6.238599 4.862686 4.657708 2.464046 5.899103 1.413762 2.823860 0.000000 4.181479 6.474819 5.943280 4.515859 3.857849 6.001935 6.417763 5.985989 4.495351 4.697445 2.459340 5.619806 2.816111 1.411386 2.443131 0.000000 4.994597 6.780503 6.713644 5.197211 4.370217 6.683028 7.236102 6.685556 5.203630 5.113452 2.849359 6.158164 2.447601 2.451651 1.413159 1.414823 0.000000 8.427386 1.483875 2.732963 4.973392 6.313452 5.276741 6.698959 7.740280 7.507808 3.773310 6.623471 2.440582 7.057197 6.913177 7.712368 7.576480 7.955945 0.000000 3.476248 4.061985 2.643636 1.108870 2.195639 2.169624 2.812610 3.381716 2.779402 2.159442 2.851857 2.702163 4.113390 2.951380 5.118952 4.235022 5.171294 5.086145 0.000000 3.170167 5.061500 4.964628 2.169701 1.112414 2.752974 3.322272 2.768142 2.143102 2.795142 2.155964 4.248040 2.604393 3.460683 4.016777 4.615287 4.842192 6.486290 3.081113 0.000000 5.010298 3.807346 2.702488 2.177160 3.529862 1.105543 2.179661 3.510968 3.932974 2.775829 4.758946 2.769835 5.749651 5.302532 6.976800 6.608175 7.350845 4.626912 2.488055 3.766317 0.000000 4.594061 4.292315 3.987094 2.180443 2.841923 1.111167 2.180290 2.833568 3.346870 2.773995 4.239728 3.505612 4.949219 5.202589 6.311524 6.508469 6.988161 5.446579 3.085686 2.561245 1.784433 0.000000 3.491102 5.959534 4.337282 2.854518 3.446005 2.181421 1.107617 2.186205 2.807568 4.270743 4.678463 4.669121 5.951639 4.914693 7.142195 6.298601 7.293344 6.817953 2.647063 4.025789 2.492892 3.095382 0.000000 4.423385 6.255592 5.103589 3.526452 4.021538 2.189049 1.105872 2.188581 3.475433 4.739256 5.496241 5.197061 6.537076 6.107523 7.875704 7.518645 8.306781 7.146543 3.824983 4.128818 2.529749 2.499497 1.778828 0.000000 2.550367 7.599111 6.434350 4.003848 3.523934 3.521714 2.215188 1.103032 2.153458 5.484042 4.721178 6.410279 5.742735 5.226813 6.964137 6.541302 7.312823 8.722420 4.187178 3.767469 4.364667 3.856159 2.512152 2.568500 0.000000 3.146424 6.691430 6.054482 3.415447 2.853646 2.824450 2.181783 1.109167 2.161430 4.623185 4.236654 5.714821 4.968454 5.178905 6.329252 6.492810 6.990934 7.933448 4.059870 2.575761 3.831669 2.651406 3.092797 2.491458 1.795602 0.000000 4.919763 2.779265 3.041901 2.187658 2.717005 3.511657 4.746282 5.019161 4.174276 1.107631 2.564125 2.127601 2.986319 3.099580 3.776981 3.862133 4.157646 4.120705 2.556708 3.043544 3.817676 3.750365 4.991985 5.648559 6.022493 5.235155 0.000000 5.343272 2.490694 3.275166 2.205147 2.900087 2.782714 4.232330 4.638190 4.281244 1.106197 3.475079 2.148940 3.759409 4.431588 4.858156 5.391739 5.577838 3.949649 3.093935 2.680167 3.078151 2.541237 4.803147 4.884500 5.733932 4.554272 1.770655 0.000000 4.387524 5.695947 6.160025 3.863716 2.748452 4.897468 5.605780 4.928666 3.889433 3.757766 2.177412 5.228008 1.097763 3.434094 2.176462 3.913861 3.439705 7.157149 4.567855 2.332403 5.769378 4.677377 6.173622 6.458175 5.785975 4.711472 3.303578 3.556960 0.000000 2.772817 5.869900 4.696000 3.109287 2.770670 4.405018 4.566593 4.345538 3.011178 3.871424 2.180873 4.678075 3.433617 1.095138 3.918770 2.171982 3.440054 6.921969 2.515147 3.836760 4.962761 5.154518 4.255291 5.666874 4.834806 5.100047 3.499853 4.753074 4.342976 0.000000 5.829359 6.954317 7.499026 5.726589 4.727332 7.042247 7.749249 7.067934 5.759199 5.393869 3.453040 6.630404 2.178287 3.919715 1.095875 3.438817 2.180104 8.265237 6.104742 4.689784 7.803982 7.001602 8.104122 8.708596 7.806334 7.029346 4.512292 5.422390 2.502510 5.014601 0.000000 4.733980 7.081427 6.334426 5.235572 4.733222 6.698522 7.026006 6.669848 5.202523 5.460001 3.448691 6.189848 3.911910 2.174199 3.437127 1.095835 2.179388 8.045185 4.754143 5.586697 7.215620 7.319428 6.749079 8.131158 7.127132 7.291703 4.643787 6.260382 5.009652 2.495628 4.346378 0.000000 5.973226 7.567554 7.575304 6.255852 5.466033 7.757471 8.317955 7.760527 6.266450 6.084034 3.945182 7.036810 3.442380 3.444737 2.181243 2.182680 1.095824 8.666213 6.182147 5.916393 8.392269 8.064142 8.339487 9.393689 8.353811 8.067722 5.072917 6.539601 4.346239 4.344076 2.515252 2.513445 0.000000 8.526505 2.133922 2.708586 5.234869 6.568254 5.728076 7.066074 8.097135 7.730039 4.108582 6.709617 2.724003 7.209988 6.773694 7.726312 7.316001 7.776242 1.102912 5.130383 6.901248 5.084180 6.070247 7.028933 7.606036 9.034132 8.416202 4.265753 4.524025 7.467695 6.720780 8.328855 7.648073 8.410965 0.000000 9.252091 2.059193 3.797975 5.787141 7.019979 6.088638 7.564671 8.541735 8.301899 4.455225 7.266106 3.318601 7.516908 7.644485 8.103331 8.218193 8.437871 1.098828 6.015331 7.068282 5.497845 6.103180 7.776111 7.977934 9.561286 8.631085 4.712406 4.419733 7.522453 7.767253 8.530346 8.730213 9.089230 1.816812 0.000000 8.586158 2.133499 2.728995 5.117103 6.575194 5.113909 6.450045 7.648325 7.618685 4.150672 7.098456 2.744597 7.663865 7.409198 8.446467 8.211567 8.701476 1.103013 5.208014 6.745810 4.289902 5.303641 6.545138 6.753248 8.581941 7.853923 4.723095 4.315050 7.729059 7.293172 9.056096 8.669929 9.475760 1.796834 1.816554 0.000000 C15H18O3 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 0 228.1586999999999 AuxInfo=1/0/N:18,17,15,16,7,13,14,6,8,10,11,4,9,12,5,1,3,2/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,11.3,13.3,14.3,16.1,17.1/rA:36O1OO1CCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s1s5s8;s4;s5;s2s3s10;s11;s11;s13;s14;s15s16;s2;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4689510 0.3106134 0.2111521 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= 10440 NPrTT= 53082 LenC2= 9456 LenP2D= 30864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.81D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 211 211 211 211 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -806.662377851889 -806.589403017578 0.072974834311 -806.876810096428 -0.287407078849 -806.877642326110 -0.000832229682 -806.988591267333 -0.110948941223 -807.025213045554 -0.036621778221 -807.026286930656 -0.001073885103 -807.026691736292 -0.000404805636 -807.026712501645 -0.000020765352 -807.026617186690 0.000095314955 -807.026617309829 -0.000000123140 -807.026617629947 -0.000000320118 -807.026617803097 -0.000000173150 -807.026617837940 -0.000000034842 -807.026617841487 -0.000000003547 -807.026617841552 -0.000000000065 -807.026617841573 -0.000000000021 -807.026617841560 0.000000000013 -807.026617842 18 8.029979745848e+02 -4.479937941270e+03 1.570779775421e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754409. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 2.46D+02 6.72D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 6.51D+01 2.04D+00. 108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 2.37D-01 3.92D-02. 108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 7.06D-05 5.59D-04. 64 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 1.07D-08 7.68D-06. 4 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 9.89D-13 9.42D-08. 2 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 5.98D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 502 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.783 -18.806 176.942 5.599 2.857 143.423 253.365 -44.343 284.044 19.211 17.689 315.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2716.500S 2017-12-15T05:13:14.000+01:00 -18.81068 -18.76468 -18.75599 -10.03237 -9.98865 -9.95336 -9.92239 -9.92194 -9.91639 -9.91392 -9.90824 -9.90676 -9.90485 -9.90444 -9.90384 -9.90290 -9.90231 -9.90060 -1.01097 -0.95204 -0.93331 -0.78468 -0.76426 -0.71920 -0.70187 -0.67202 -0.66905 -0.64772 -0.63027 -0.56670 -0.54662 -0.53696 -0.52605 -0.50036 -0.48390 -0.46303 -0.44474 -0.43666 -0.42374 -0.42199 -0.41444 -0.40436 -0.40280 -0.39352 -0.38553 -0.37922 -0.37078 -0.36864 -0.36416 -0.35173 -0.34636 -0.33241 -0.32228 -0.31825 -0.31379 -0.30739 -0.30684 -0.29805 -0.29130 -0.28724 -0.27940 -0.26098 -0.23253 -0.22439 -0.21778 -0.19608 -0.06650 -0.04993 -0.03555 -0.03469 0.03950 0.07681 0.07990 0.08388 0.09245 0.09508 0.10248 0.11311 0.11966 0.12528 0.12646 0.13466 0.14060 0.14262 0.15261 0.15393 0.15837 0.16516 0.17064 0.17260 0.17856 0.18502 0.18672 0.18919 0.19692 0.20227 0.20806 0.21919 0.22598 0.23312 0.23435 0.24234 0.25366 0.25851 0.26320 0.26712 0.27900 0.28117 0.29379 0.29940 0.30240 0.30881 0.31585 0.32341 0.32808 0.34462 0.35209 0.36015 0.36799 0.37381 0.37952 0.38054 0.39223 0.39570 0.40128 0.40654 0.41563 0.42548 0.43616 0.43799 0.44218 0.46162 0.47348 0.47541 0.48691 0.49144 0.50205 0.50540 0.51561 0.52085 0.53352 0.53562 0.57331 0.59390 0.59744 0.61769 0.62274 0.63457 0.65474 0.65849 0.68263 0.69718 0.70734 0.71199 0.73100 0.76166 0.79064 0.80588 0.83082 0.84386 0.84747 0.85601 0.88021 0.89519 0.90909 0.92296 0.92757 0.95218 0.96362 0.97848 0.98510 1.00699 1.01943 1.03813 1.05071 1.05378 1.06361 1.07129 1.10329 1.10971 1.11614 1.14007 1.15397 1.17351 1.18255 1.19706 1.23653 1.24667 1.27401 1.34722 1.36337 1.40145 1.43065 1.50077 1.53684 1.65435 1.67661 1.73398 22.32582 22.40820 22.48076 22.50321 22.54815 22.55777 22.56153 22.60524 22.64025 22.65865 22.67440 22.67900 22.69140 22.72562 22.78313 41.49999 41.53776 41.54884 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 O O O 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 -0.174224 -0.265575 -0.242018 -0.059210 -0.366647 -0.453236 -0.417135 -0.513270 0.146850 -0.549832 0.498897 0.228894 -0.445972 -0.354750 -0.229038 -0.251002 -0.243406 -0.504738 0.252003 0.225641 0.247703 0.188074 0.222154 0.217925 0.246395 0.215133 0.281413 0.239800 0.227053 0.238383 0.224133 0.224874 0.227230 0.242753 0.234450 0.240296 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 O O O C C C C C C C C C C C C C C C -0.174224 -0.265575 -0.242018 0.192793 -0.141006 -0.017460 0.022945 -0.051743 0.146850 -0.028619 0.498897 0.228894 -0.218920 -0.116366 -0.004905 -0.026128 -0.016177 0.212760 0.00000 -1.23173306e+00 -2.44709177e-01 -1.01365681e+00 1.67782543e+02 -1.88063270e+01 1.76942052e+02 5.59925402e+00 2.85652529e+00 1.43423319e+02 -10.8047 -0.0004 -0.0002 0.0002 5.6382 9.4004 24.3682 36.0773 43.3836 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1382 35.9740 43.3335 48.4793 79.3962 88.4084 96.2998 112.1374 153.5905 170.7689 211.2785 227.5830 252.3904 275.3985 292.6002 343.8246 367.9523 398.0091 403.8209 456.5935 495.1996 511.4086 547.2772 563.5249 616.0321 633.9354 648.5816 677.6643 703.5236 755.4235 791.3632 809.6385 831.8632 845.5807 849.2494 865.6269 902.6691 917.0811 927.2234 947.2271 964.5921 971.4220 990.5080 993.6590 1021.7604 1029.0217 1050.8430 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