Gaussian 09 GINC-KIMIK2158 CBGUSER 000158160 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.19079999999985 0 1 AuxInfo=1/0/N:12,13,7,8,21,16,17,18,19,9,14,11,15,20,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.3,19.1/rA:45OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16883.inp" -scrdir="/scratch/" chk=000158160.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158160 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 21 21 21 10 14 10 20 21 5 6 7 8 6 9 22 10 23 24 25 26 27 28 29 11 30 12 13 31 32 33 34 35 36 15 37 38 16 17 18 39 19 40 20 41 20 42 43 44 45 1.3611 1.4313 1.2227 1.3609 1.4269 1.4904 1.5006 1.492 1.4926 1.4911 1.4754 1.0856 1.4743 1.0867 1.0955 1.0957 1.0954 1.0955 1.0954 1.0959 1.3468 1.0892 1.5034 1.5026 1.0949 1.0949 1.0951 1.0949 1.095 1.0938 1.5005 1.0973 1.0972 1.3902 1.3903 1.3949 1.0864 1.395 1.0866 1.3949 1.0866 1.3947 1.0847 1.0953 1.095 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 10 20 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 24 24 25 4 4 4 27 27 28 5 5 11 1 1 2 9 9 12 11 11 11 31 31 32 11 11 11 34 34 35 1 1 1 15 15 37 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 3 3 18 3 3 3 43 43 44 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 21 7 8 7 8 8 9 22 9 22 22 10 23 10 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 30 30 2 6 6 12 13 13 31 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 16 17 17 18 39 39 19 40 40 20 41 41 20 42 42 18 19 19 43 44 45 44 45 45 115.3972 117.0665 116.7776 120.3726 119.0923 117.3004 113.4994 119.7405 118.0158 117.8872 118.0006 113.1601 120.4182 117.0558 118.1985 117.8734 113.4887 113.1862 110.3855 110.5458 106.9333 107.685 107.8901 110.6158 113.2067 110.3203 107.8688 107.788 106.8189 127.7176 115.0267 117.2513 126.9588 111.4586 121.5826 121.1605 123.7829 115.0566 110.2276 110.254 112.3655 108.5372 107.6515 107.677 110.1592 110.1242 112.923 108.4541 107.5407 107.4908 109.0476 109.7016 109.725 110.2299 110.2357 107.888 119.6762 119.6498 120.674 119.6583 120.9435 119.3981 119.6565 120.8748 119.4685 120.0097 119.662 120.3282 120.0081 116.1679 123.824 119.9585 120.0481 119.9933 111.5494 107.1663 111.5474 106.9775 112.2717 106.9752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 21 21 20 20 20 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 22 22 4 4 6 6 22 22 4 4 5 5 23 23 5 5 30 30 9 9 9 13 13 13 9 9 9 12 12 12 1 1 37 37 38 38 14 14 17 17 14 14 16 16 15 15 39 39 15 15 40 40 16 16 41 41 17 17 42 42 1 1 1 1 1 3 3 3 3 3 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 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 14 14 14 20 20 21 21 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 2 6 15 37 38 18 19 43 44 45 9 22 9 22 10 23 10 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 23 10 23 11 30 11 30 11 30 1 2 1 2 1 2 12 13 12 13 31 32 33 31 32 33 34 35 36 34 35 36 16 17 16 17 16 17 18 39 18 39 19 40 19 40 20 41 20 41 20 42 20 42 3 19 3 19 3 18 3 18 0.0078 179.9793 179.9977 59.1875 -59.1707 179.9991 0.0468 -63.2351 179.9849 63.2087 -143.166 1.6268 1.2669 146.0597 1.1491 146.1197 -142.0477 2.9229 -26.8821 92.9319 -147.7764 41.7783 161.5923 -79.116 -173.7062 -53.8922 65.3995 -79.4885 41.7083 161.3438 -148.7853 -27.5885 92.047 66.0229 -172.7803 -53.1448 139.1781 -3.4923 -2.5749 -145.2453 86.4174 -94.3759 156.508 -24.2854 -59.969 119.2377 85.702 -94.3248 155.3418 -24.6849 -60.4243 119.549 179.9989 0.0131 0.8076 -179.1783 120.143 -120.0477 0.0729 -59.87 59.9393 -179.9401 120.279 -120.1402 0.0252 -59.7076 59.8731 -179.9614 90.0046 -89.9595 -149.5091 30.5267 -30.514 149.5219 -179.9597 -0.1101 0.004 179.8536 179.9713 0.1174 0.0075 -179.8464 -0.0089 179.9754 -179.8608 0.1235 -0.0142 -179.9732 179.8418 -0.1173 -179.9501 0.0023 0.0658 -179.9819 179.9616 0.0093 -0.0826 179.9651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 12250 LenP2D= 38052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.31D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00204 0.00647 0.00718 0.00731 0.00790 0.00841 0.01070 0.01327 0.01354 0.01621 0.01834 0.02150 0.02156 0.02158 0.02159 0.02169 0.02179 0.02189 0.02191 0.02199 0.02217 0.02246 0.02331 0.02555 0.02727 0.03105 0.04402 0.04569 0.04916 0.05723 0.05835 0.05982 0.06008 0.06503 0.06750 0.06886 0.07049 0.07246 0.07344 0.09790 0.10183 0.10291 0.10702 0.11193 0.12360 0.13772 0.15278 0.15790 0.15943 0.15996 0.15997 0.16000 0.16000 0.16001 0.16002 0.16005 0.16009 0.16019 0.16029 0.16041 0.16049 0.16082 0.16135 0.16178 0.16214 0.16247 0.16602 0.18545 0.19372 0.21940 0.22221 0.22621 0.23019 0.23221 0.23893 0.24129 0.24712 0.24883 0.25243 0.25562 0.25864 0.27911 0.28640 0.30228 0.31849 0.32094 0.32813 0.32952 0.33366 0.33519 0.33817 0.33992 0.34148 0.34153 0.34186 0.34196 0.34207 0.34216 0.34219 0.34234 0.34240 0.34252 0.34255 0.34277 0.34326 0.34409 0.34507 0.34767 0.34966 0.35203 0.35214 0.35225 0.35245 0.35760 0.36042 0.36380 0.38279 0.41561 0.42669 0.43729 0.46461 0.46718 0.47196 0.49158 0.52172 0.55351 0.57117 0.95101 RFO step: Lambda=-7.44384969D-07. 1 2 3 0.00181441 0.00000395 0.00000000 0.00000146 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 2.65170 2.85604 2.38176 2.65013 2.76800 2.90692 2.95094 2.88643 2.88862 2.96505 2.80709 2.07154 2.80030 2.06667 2.08321 2.09083 2.09179 2.09092 2.08553 2.08981 2.58365 2.07922 2.87249 2.86958 2.09516 2.09492 2.08613 2.09420 2.09460 2.08133 2.84300 2.08628 2.08754 2.68535 2.67289 2.65547 2.07198 2.66922 2.07258 2.68063 2.06755 2.67879 2.06737 2.09293 2.07828 2.09277 2.01194 2.05158 2.05365 2.08941 2.08772 2.01826 1.98354 2.16463 1.97149 2.09580 1.94785 2.02348 2.14169 2.01666 2.06286 2.04088 1.98733 1.95074 1.91601 1.93188 1.89582 1.88562 1.88199 1.92409 1.96861 1.92355 1.88162 1.88500 1.87831 2.21254 2.02419 2.04646 2.13977 1.92569 2.21767 2.10545 2.17805 1.99968 1.93866 1.93673 1.95506 1.85878 1.88505 1.88581 1.92688 1.93003 1.98037 1.85807 1.88044 1.88310 1.88122 1.88020 1.87203 1.96987 1.96607 1.89012 2.11022 2.10863 2.06432 2.11444 2.08593 2.08280 2.12092 2.08341 2.07885 2.08992 2.12301 2.07025 2.08073 2.08682 2.11563 2.01266 2.17449 2.09602 1.94341 1.83470 1.94285 1.91426 1.91257 1.91460 -0.01316 3.11817 3.00845 0.87792 -1.15343 -3.13825 0.00671 -1.07654 3.13503 1.06329 -2.47134 0.13300 0.06204 2.66637 -0.02733 2.54060 -2.50022 0.06770 -0.62537 1.47948 -2.72812 0.60344 2.70829 -1.49931 3.08876 -1.08958 0.98601 -1.44332 0.66098 2.76067 -2.65769 -0.55340 1.54630 1.11295 -3.06594 -0.96625 2.31119 -0.16594 -0.14318 -2.62032 2.60821 -0.53377 -2.40805 0.73316 0.01819 -3.12379 2.42125 -0.73118 -2.65198 0.47878 -0.15532 2.97543 -3.13593 0.00570 0.00606 -3.13550 2.11381 -2.10515 0.00414 -1.02781 1.03641 -3.13749 2.14486 -2.08662 0.03201 -0.99670 1.05501 -3.10956 1.53443 -1.60073 -2.67465 0.47338 -0.52733 2.62070 -3.13075 0.00528 0.00457 3.14060 3.13083 -0.00627 -0.00450 3.14159 -0.00113 -3.14126 -3.13716 0.00590 0.00097 3.14000 3.13808 -0.00608 -3.14090 -0.00252 -0.00073 3.13765 3.14066 0.00259 0.00168 -3.13639 0.00020 -0.00032 -0.00010 0.00013 0.00010 0.00007 0.00001 -0.00004 0.00004 0.00002 -0.00015 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00005 0.00003 0.00003 -0.00004 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00005 0.00002 -0.00003 0.00005 0.00003 -0.00002 -0.00001 0.00005 -0.00008 -0.00002 -0.00002 0.00005 -0.00009 0.00008 -0.00008 0.00008 -0.00001 0.00002 -0.00006 0.00006 0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00009 -0.00004 -0.00004 0.00001 0.00000 -0.00001 -0.00004 0.00009 -0.00005 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00007 0.00000 0.00000 -0.00004 -0.00003 0.00001 0.00001 -0.00003 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0.00003 -0.00003 -0.00003 0.00003 0.00009 -0.00013 0.00007 -0.00019 -0.00005 0.00068 0.00076 0.00091 0.00040 0.00030 -0.00012 -0.00020 -0.00029 -0.00012 0.00019 -0.00064 -0.00033 0.00038 -0.00058 -0.00009 -0.00105 -0.00031 -0.00032 -0.00039 -0.00031 -0.00032 -0.00039 0.00022 0.00021 0.00014 0.00118 0.00108 0.00119 0.00135 0.00124 0.00136 0.00074 0.00063 0.00075 0.00041 0.00011 0.00009 -0.00021 0.00014 0.00008 -0.00024 -0.00030 -0.00002 -0.00008 -0.00237 -0.00222 -0.00223 -0.00208 -0.00159 -0.00145 -0.00074 -0.00178 -0.00068 -0.00173 -0.00071 -0.00067 -0.00083 0.00023 0.00027 0.00011 0.00062 0.00051 -0.00002 -0.00037 -0.00048 -0.00101 -0.00004 0.00008 0.00019 0.00031 -0.00041 -0.00030 0.00007 0.00023 -0.00005 0.00012 -0.00013 -0.00020 -0.00002 -0.00009 0.00009 0.00008 -0.00008 -0.00009 0.00005 -0.00010 0.00012 -0.00003 -0.00016 -0.00006 -0.00015 -0.00005 0.00010 -0.00001 0.00025 0.00014 0.00011 -0.00071 -0.00013 0.00005 0.00007 -0.00012 -0.00014 -0.00011 -0.00001 -0.00004 -0.00009 0.00002 0.00008 -0.00001 0.00004 0.00006 0.00000 -0.00004 0.00003 0.00005 0.00000 0.00001 0.00011 -0.00006 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00007 0.00012 0.00006 0.00007 -0.00009 0.00005 0.00003 -0.00002 0.00003 -0.00002 -0.00006 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00002 -0.00009 -0.00001 0.00001 0.00014 -0.00024 -0.00001 0.00004 -0.00002 -0.00009 0.00014 -0.00052 0.00028 -0.00054 0.00034 -0.00031 0.00034 0.00013 0.00003 -0.00037 0.00056 -0.00003 -0.00016 -0.00003 0.00038 -0.00001 -0.00022 0.00009 -0.00007 -0.00017 -0.00006 0.00007 -0.00001 0.00007 0.00007 -0.00015 0.00015 -0.00008 -0.00007 -0.00008 -0.00008 -0.00005 0.00003 0.00016 0.00003 0.00021 -0.00002 0.00001 0.00007 -0.00028 0.00001 0.00028 0.00008 0.00031 -0.00036 -0.00019 -0.00007 -0.00001 -0.00009 0.00010 -0.00005 0.00001 0.00004 -0.00007 0.00002 0.00005 -0.00001 -0.00007 0.00008 -0.00003 0.00002 0.00001 -0.00005 -0.00002 0.00007 0.00005 -0.00003 -0.00008 -0.00006 0.00014 -0.00002 -0.00026 -0.00080 0.00253 0.00275 0.00263 0.00003 0.00035 -0.00058 -0.00052 -0.00043 -0.00011 0.00031 0.00023 0.00064 -0.00028 -0.00036 0.00003 -0.00006 0.00048 0.00022 0.00029 0.00044 0.00018 0.00025 0.00013 -0.00014 -0.00006 0.00302 0.00339 0.00301 0.00294 0.00331 0.00293 0.00333 0.00370 0.00332 0.00062 0.00033 0.00067 0.00038 0.00066 -0.00027 0.00070 -0.00024 0.00034 -0.00059 -0.00125 -0.00182 -0.00159 -0.00217 -0.00123 -0.00181 -0.00069 0.00015 0.00025 0.00109 0.00011 0.00005 0.00000 -0.00065 -0.00071 -0.00076 -0.00025 -0.00005 -0.00004 0.00055 0.00075 0.00075 0.00060 0.00022 0.00067 0.00029 0.00015 -0.00023 -0.00027 -0.00049 0.00011 -0.00012 0.00042 0.00041 0.00004 0.00004 -0.00014 -0.00009 0.00009 0.00013 -0.00016 -0.00006 -0.00015 -0.00005 0.00032 0.00002 0.00028 -0.00003 -0.00021 0.00013 -0.00031 0.00002 0.00028 -0.00141 -0.00005 0.00024 0.00017 0.00046 -0.00019 -0.00010 0.00022 -0.00008 -0.00043 -0.00008 0.00015 -0.00001 0.00006 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00015 -0.00010 -0.00001 0.00004 -0.00002 -0.00005 0.00007 0.00004 0.00020 0.00015 0.00013 -0.00013 0.00012 0.00006 0.00000 -0.00002 0.00000 -0.00006 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00001 0.00023 0.00000 0.00005 -0.00008 0.00011 0.00009 -0.00007 -0.00011 -0.00028 -0.00022 -0.00043 0.00066 -0.00095 0.00059 -0.00035 0.00096 -0.00018 0.00008 -0.00035 0.00031 -0.00007 0.00001 0.00002 0.00015 0.00004 -0.00028 0.00010 0.00007 -0.00008 0.00047 -0.00025 -0.00021 -0.00005 0.00002 0.00003 -0.00024 0.00038 -0.00014 0.00013 -0.00009 -0.00017 -0.00004 0.00020 -0.00002 0.00041 -0.00034 0.00018 0.00004 0.00001 -0.00031 0.00034 0.00034 0.00056 -0.00059 -0.00015 -0.00042 0.00026 -0.00032 0.00007 -0.00006 0.00002 0.00004 0.00000 -0.00010 0.00010 0.00000 -0.00001 0.00001 -0.00010 0.00020 -0.00011 -0.00018 0.00009 0.00009 0.00002 -0.00006 -0.00006 0.00003 0.00001 0.00006 -0.00045 -0.00085 0.00320 0.00351 0.00354 0.00044 0.00065 -0.00071 -0.00072 -0.00072 -0.00023 0.00049 -0.00041 0.00031 0.00010 -0.00094 -0.00006 -0.00111 0.00018 -0.00010 -0.00010 0.00014 -0.00014 -0.00014 0.00035 0.00008 0.00008 0.00420 0.00447 0.00420 0.00429 0.00455 0.00429 0.00407 0.00433 0.00407 0.00103 0.00044 0.00076 0.00017 0.00080 -0.00019 0.00046 -0.00054 0.00032 -0.00067 -0.00362 -0.00405 -0.00382 -0.00424 -0.00282 -0.00325 -0.00143 -0.00163 -0.00043 -0.00063 -0.00060 -0.00062 -0.00083 -0.00042 -0.00044 -0.00065 0.00037 0.00046 -0.00006 0.00018 0.00027 -0.00025 0.00057 0.00030 0.00087 0.00060 -0.00026 -0.00053 -0.00020 -0.00026 0.00006 0.00000 0.00029 0.00021 0.00002 -0.00005 -0.00005 -0.00002 0.00001 0.00004 -0.00011 -0.00015 -0.00004 -0.00008 0.00016 -0.00004 0.00013 -0.00007 -0.00011 0.00012 -0.00006 0.00016 2.65198 2.85462 2.38171 2.65037 2.76817 2.90739 2.95075 2.88633 2.88883 2.96497 2.80666 2.07146 2.80045 2.06666 2.08327 2.09084 2.09180 2.09092 2.08552 2.08981 2.58368 2.07925 2.87264 2.86947 2.09515 2.09495 2.08611 2.09415 2.09467 2.08136 2.84319 2.08642 2.08767 2.68522 2.67301 2.65553 2.07198 2.66920 2.07258 2.68057 2.06755 2.67882 2.06733 2.09293 2.07828 2.09277 2.01217 2.05158 2.05371 2.08933 2.08782 2.01835 1.98347 2.16453 1.97121 2.09558 1.94742 2.02414 2.14075 2.01725 2.06251 2.04184 1.98715 1.95082 1.91566 1.93219 1.89575 1.88563 1.88201 1.92424 1.96866 1.92327 1.88172 1.88507 1.87824 2.21301 2.02394 2.04624 2.13972 1.92571 2.21770 2.10521 2.17843 1.99954 1.93880 1.93664 1.95489 1.85874 1.88525 1.88579 1.92729 1.92969 1.98055 1.85811 1.88045 1.88280 1.88157 1.88055 1.87260 1.96928 1.96592 1.88970 2.11047 2.10831 2.06439 2.11439 2.08595 2.08284 2.12092 2.08331 2.07895 2.08992 2.12300 2.07026 2.08064 2.08702 2.11552 2.01248 2.17458 2.09611 1.94343 1.83465 1.94280 1.91429 1.91258 1.91466 -0.01361 3.11732 3.01165 0.88143 -1.14989 -3.13781 0.00736 -1.07724 3.13431 1.06257 -2.47157 0.13349 0.06163 2.66669 -0.02723 2.53966 -2.50029 0.06660 -0.62519 1.47938 -2.72822 0.60357 2.70815 -1.49945 3.08911 -1.08950 0.98609 -1.43911 0.66544 2.76488 -2.65340 -0.54884 1.55059 1.11702 -3.06161 -0.96218 2.31222 -0.16550 -0.14243 -2.62015 2.60901 -0.53396 -2.40759 0.73262 0.01851 -3.12446 2.41763 -0.73523 -2.65579 0.47453 -0.15814 2.97218 -3.13736 0.00406 0.00563 -3.13613 2.11321 -2.10577 0.00331 -1.02823 1.03597 -3.13813 2.14523 -2.08616 0.03194 -0.99652 1.05528 -3.10981 1.53500 -1.60043 -2.67378 0.47398 -0.52759 2.62017 -3.13095 0.00502 0.00463 3.14060 3.13111 -0.00606 -0.00448 3.14154 -0.00118 -3.14127 -3.13716 0.00594 0.00086 3.13984 3.13804 -0.00616 -3.14074 -0.00256 -0.00060 3.13758 3.14056 0.00271 0.00162 -3.13623 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000317 0.000039 0.007733 0.001814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.319760e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 21 21 21 10 14 10 20 21 5 6 7 8 6 9 22 10 23 24 25 26 27 28 29 11 30 12 13 31 32 33 34 35 36 15 37 38 16 17 18 39 19 40 20 41 20 42 43 44 45 1.4032 1.5113 1.2604 1.4024 1.4648 1.5383 1.5616 1.5274 1.5286 1.569 1.4854 1.0962 1.4819 1.0936 1.1024 1.1064 1.1069 1.1065 1.1036 1.1059 1.3672 1.1003 1.5201 1.5185 1.1087 1.1086 1.1039 1.1082 1.1084 1.1014 1.5044 1.104 1.1047 1.421 1.4144 1.4052 1.0964 1.4125 1.0968 1.4185 1.0941 1.4176 1.094 1.1075 1.0998 1.1074 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 10 20 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 24 24 25 4 4 4 27 27 28 5 5 11 1 1 2 9 9 12 11 11 11 31 31 32 11 11 11 34 34 35 1 1 1 15 15 37 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 3 3 18 3 3 3 43 43 44 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 21 7 8 7 8 8 9 22 9 22 22 10 23 10 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 30 30 2 6 6 12 13 13 31 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 16 17 17 18 39 39 19 40 40 20 41 41 20 42 42 18 19 19 43 44 45 44 45 45 115.2755 117.5467 117.6656 119.7141 119.6173 115.6379 113.6485 124.0244 112.9579 120.0803 111.6036 115.9369 122.7099 115.5464 118.1932 116.9336 113.8656 111.7693 109.7793 110.6884 108.6226 108.038 107.83 110.242 112.7933 110.2112 107.8089 108.0026 107.6194 126.7691 115.9775 117.2534 122.6001 110.3338 127.0631 120.6336 124.7929 114.5735 111.0772 110.9664 112.0166 106.5 108.0054 108.0487 110.4023 110.5828 113.4671 106.4594 107.7413 107.894 107.7862 107.7278 107.2595 112.865 112.6475 108.2961 120.9066 120.8154 118.277 121.1487 119.5152 119.3354 121.5197 119.3705 119.1094 119.7436 121.6396 118.6167 119.2172 119.5659 121.2167 115.3172 124.5894 120.0931 111.3492 105.1207 111.3173 109.6791 109.5824 109.6988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 14 14 10 10 10 21 21 20 20 20 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 22 22 4 4 6 6 22 22 4 4 5 5 23 23 5 5 30 30 9 9 9 13 13 13 9 9 9 12 12 12 1 1 37 37 38 38 14 14 17 17 14 14 16 16 15 15 39 39 15 15 40 40 16 16 41 41 17 17 42 1 1 1 1 1 3 3 3 3 3 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 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 14 14 14 20 20 21 21 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 2 6 15 37 38 18 19 43 44 45 9 22 9 22 10 23 10 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 23 10 23 11 30 11 30 11 30 1 2 1 2 1 2 12 13 12 13 31 32 33 31 32 33 34 35 36 34 35 36 16 17 16 17 16 17 18 39 18 39 19 40 19 40 20 41 20 41 20 42 20 42 3 19 3 19 3 18 3 -0.754 178.6579 172.3713 50.3009 -66.0866 -179.8086 0.3845 -61.681 179.624 60.9222 -141.5971 7.6202 3.5547 152.772 -1.5659 145.5655 -143.2523 3.8791 -35.8311 84.7679 -156.3098 34.5744 155.1734 -85.9044 176.9728 -62.4282 56.4941 -82.6961 37.8712 158.1748 -152.2745 -31.7072 88.5964 63.7672 -175.6656 -55.3619 132.4215 -9.5079 -8.2038 -150.1332 149.4392 -30.583 -137.9709 42.0068 1.042 -178.9802 138.7271 -41.8938 -151.9471 27.432 -8.8992 170.4799 -179.6755 0.3265 0.3471 -179.651 121.1125 -120.6162 0.2371 -58.8893 59.3821 -179.7647 122.8914 -119.5543 1.8338 -57.1067 60.4476 -178.1644 87.9164 -91.715 -153.2459 27.1227 -30.2137 150.1549 -179.3785 0.3023 0.262 179.9429 179.3832 -0.3592 -0.2577 179.9999 -0.0648 -179.9807 -179.7462 0.3379 0.0557 179.9085 179.7988 -0.3484 -179.9604 -0.1442 -0.042 179.7743 179.9468 0.1486 0.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 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2.560748 8.876327 8.703461 7.404710 9.590831 9.454384 9.168570 6.662236 9.891937 10.592036 10.347232 4.730932 3.461094 2.187392 3.912164 1.094101 3.438422 2.167014 4.022421 8.987650 6.911761 9.349300 10.670273 9.520751 10.540686 9.105115 9.394347 9.118660 11.684397 10.397179 10.449232 10.168341 11.452821 10.010055 5.580891 4.836525 2.516445 5.008877 0.000000 5.335948 7.099892 2.789276 8.364512 8.919612 7.369747 8.575138 8.773276 9.847624 6.561041 10.954540 11.955881 11.483120 4.709723 3.449559 3.920341 2.171846 3.456246 1.094002 2.194035 2.585618 9.239185 7.083267 8.466165 9.644784 8.019054 9.835098 8.791804 8.241503 9.757292 12.948230 12.156459 11.732485 11.706462 12.484771 10.901010 4.798090 5.552811 5.016786 2.485863 4.349449 0.000000 7.392734 9.220823 2.133853 10.631816 11.068452 9.531016 10.914467 11.020345 11.893925 8.700147 12.928313 13.835201 13.447794 6.624818 5.204559 5.127513 4.228234 4.098412 2.876963 2.779589 1.107532 11.380537 9.158855 10.768211 11.994384 10.391163 12.099808 10.936758 10.513673 11.771350 14.874541 13.915399 13.591427 13.548275 14.492173 12.910175 6.826885 7.258607 6.128947 4.750198 4.522611 2.380359 0.000000 8.200540 10.251603 2.048280 11.404012 11.762361 10.237671 11.890064 11.651403 12.402564 9.574248 13.404750 14.146222 14.045425 7.620880 6.126985 5.714584 5.364900 4.431315 3.959941 3.327829 1.099776 12.182592 9.696276 11.831752 12.967497 11.419645 12.742540 11.405041 11.181166 12.160929 15.217716 14.158219 13.809271 14.083563 15.113124 13.630396 8.024797 8.199564 6.595753 6.049621 4.487317 3.679396 1.804573 0.000000 7.017645 9.070051 2.133391 9.953777 10.468727 8.912735 10.396195 10.115960 11.169802 8.337882 12.268481 13.061543 12.972836 6.611617 5.195502 5.120045 4.220852 4.092476 2.871085 2.773695 1.107444 10.942419 8.381808 10.424207 11.449422 9.851545 11.188981 9.926268 9.564622 10.894279 14.099895 13.194065 12.690107 13.132094 14.004585 12.536755 6.934112 7.370967 6.120456 4.742262 4.518880 2.379505 1.809760 1.804720 0.000000 0.5739185 0.0968834 0.0926325 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= 238 238 238 238 239 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 12090 LenP2D= 37129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.48D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 241 241 241 241 241 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -924.219878479635 -924.298243626801 -0.078365147166 -924.554546397059 -0.256302770257 -923.252684432946 1.301861964113 -924.541209652499 -1.288525219553 -924.688793694126 -0.147584041627 -924.689640080830 -0.000846386704 -924.690061247303 -0.000421166473 -924.690191080288 -0.000129832985 -924.690199933884 -0.000008853595 -924.690689907249 -0.000489973366 -924.690690723023 -0.000000815773 -924.690690581768 0.000000141255 -924.690691007492 -0.000000425724 -924.690691051612 -0.000000044120 -924.690691053691 -0.000000002080 -924.690691053901 -0.000000000210 -924.690691053974 -0.000000000072 -924.690691053972 0.000000000001 -924.690691054 19 9.216971219049e+02 -5.349400596215e+03 1.905942028864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567074002. IVT= 222976 IEndB= 222976 NGot= 2818572288 MDV= 2260185147 LenX= 2260185147 LenY= 2260118142 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.05662457e-01 1.21460716e+00 2.05954944e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001823117 0.016741426 -0.013686649 -0.005157232 -0.041950172 0.035970385 -0.021905654 -0.006554823 -0.026438538 -0.007176331 0.024713648 0.007613794 0.034485565 -0.015405316 -0.002856106 -0.017794828 -0.013443155 -0.012757147 -0.008117367 0.005173832 0.012790071 0.001396458 0.010776654 -0.008793425 -0.000884888 -0.007693009 -0.010389780 0.023047315 0.024908051 -0.024252640 0.004733467 0.001708292 0.001605867 -0.002196197 -0.001854607 -0.001657359 -0.004721794 -0.000459578 0.002214933 -0.028614974 -0.014801934 0.012020998 0.026112129 -0.009608858 0.010071956 -0.009140447 -0.001120479 -0.009039684 -0.003947926 0.004277001 0.002113123 -0.003766171 -0.010144342 -0.016109902 0.012273396 0.007352627 0.018966489 0.006426860 0.004788480 0.010898998 -0.016800930 0.011507091 -0.000287012 -0.004784685 -0.002912942 0.007908718 -0.000718260 0.002467321 -0.006369364 -0.000662474 -0.005730127 0.003067843 0.004002005 0.005168374 0.002945278 -0.006968503 0.004322282 0.000951821 0.005827286 0.004897415 0.001413594 0.003180043 -0.002389023 -0.003979854 -0.005798158 0.004555238 0.000212328 -0.000428808 -0.003195239 -0.008163291 0.005981461 0.006634090 -0.001967213 0.008648875 -0.002429899 0.001585733 -0.002806489 -0.002801609 -0.004403699 0.007906922 -0.001765000 0.003599251 0.005365562 0.007206535 -0.000137816 -0.005399265 -0.000124746 0.003357852 0.003331075 -0.001152887 0.005725183 0.002796613 -0.006165010 -0.000428223 0.003121829 -0.004477009 -0.002640480 0.003923728 0.001035228 0.004880048 -0.005071739 0.000214426 -0.003894874 -0.006032285 0.003965866 -0.000135123 0.002276372 -0.000039142 0.008940105 -0.003788386 -0.001483229 -0.005045842 0.006023712 0.005288256 0.004579658 0.041950172 0.010617021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -924.724211693498 -924.724629612123 -0.000417918624 -924.724627966908 0.000001645215 -924.724630889388 -0.000002922481 -924.724779384400 -0.000148495012 -924.724778880696 0.000000503704 -924.724779841664 -0.000000960968 -924.724780017230 -0.000000175566 -924.724780093037 -0.000000075807 -924.724780095529 -0.000000002492 -924.724780095710 -0.000000000181 -924.724780095730 -0.000000000020 -924.724780095748 -0.000000000018 -924.724780096 13 9.200402688301e+02 -5.259593389290e+03 1.862216745614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567074002. IVT= 222976 IEndB= 222976 NGot= 2818572288 MDV= 2260185147 LenX= 2260185147 LenY= 2260118142 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 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 V V V V V V V V V V V -18.795558 -18.791952 -18.745825 -10.015429 -9.968011 -9.953717 -9.949217 -9.926661 -9.912756 -9.911618 -9.911271 -9.910701 -9.909649 -9.909323 -9.905942 -9.904830 -9.890992 -9.887966 -9.885306 -9.884942 -9.877698 -0.989634 -0.971228 -0.912793 -0.798939 -0.780434 -0.726275 -0.708706 -0.682723 -0.666632 -0.655560 -0.632501 -0.620508 -0.618083 -0.608492 -0.566722 -0.556358 -0.523736 -0.502333 -0.481796 -0.475833 -0.473382 -0.442598 -0.435727 -0.425412 -0.415487 -0.414770 -0.404415 -0.401218 -0.398545 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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 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.273741 -0.277630 -0.265296 0.312555 -0.270809 -0.383341 -0.748511 -0.736120 -0.261159 0.259684 0.357902 -0.791818 -0.794027 -0.437307 0.483313 -0.356741 -0.395782 -0.353529 -0.351463 0.325527 -0.538486 0.257320 0.265061 0.263789 0.211416 0.206556 0.219903 0.212905 0.221314 0.195102 0.216392 0.217844 0.227634 0.220301 0.219585 0.236545 0.231076 0.226218 0.236081 0.231039 0.250811 0.240285 0.221374 0.246005 0.222225 0.00000 -4.69171902e-01 7.57100851e-01 -2.73846829e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1925 1.9244 -0.6960 2.3685 -98.3318 -120.3710 -129.9604 -9.0494 -7.8677 4.1279 17.8893 -4.1499 -13.7393 -9.0494 -7.8677 4.1279 -178.3415 -61.6159 -38.9283 -16.4850 47.2234 -13.6699 -14.6921 -11.7671 -15.4023 5.1982 -11280.5702 -1358.0015 -1482.2071 -1018.2981 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AuxInfo=1/0/N:12,13,7,8,21,16,17,18,19,9,14,11,15,20,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.3,19.1/rA:45OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000158160 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:12,13,7,8,21,16,17,18,19,9,14,11,15,20,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.3,19.1/rA:45OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19585.inp" -scrdir="/scratch/" chk=000158160-Freq.chk nprocshared=8 mem=21GB #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 000158160 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000376 0.000093 0.069102 0.025793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.186661e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1552.6115730526 258 600 258 78 78 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:12,13,7,8,21,16,17,18,19,9,14,11,15,20,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.3,19.1/rA:45OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337367 0.000000 6.364240 8.423512 0.000000 3.737795 3.207772 9.758233 0.000000 3.768733 3.058083 9.969096 1.538277 0.000000 2.368551 2.456773 8.484756 1.561570 1.569035 0.000000 4.298965 3.134628 10.296919 1.527433 2.623214 2.670038 0.000000 4.682959 4.650498 10.149735 1.528590 2.652155 2.615476 2.557879 0.000000 4.747657 4.397368 10.603117 2.670209 1.485449 2.646659 3.928649 3.129627 0.000000 1.403219 1.260374 7.756983 2.671203 2.618152 1.481855 3.118460 3.917965 3.834721 0.000000 5.744598 5.175010 11.541750 3.904382 2.550921 3.847303 4.968908 4.413581 1.367208 4.814306 0.000000 6.912757 6.618514 12.317223 5.137913 3.927558 5.077710 6.311022 5.309395 2.509532 6.140548 1.520059 0.000000 6.155086 5.098111 12.110922 4.564867 3.123396 4.493052 5.274897 5.408131 2.558215 5.096469 1.518513 2.556611 0.000000 1.511350 2.744604 5.747263 5.037986 5.026760 3.763871 5.298525 6.091148 6.069969 2.462560 6.934762 8.144601 7.113485 0.000000 2.436523 4.212961 4.243234 6.107353 6.195489 4.793757 6.483576 6.927919 7.101078 3.724328 8.014404 9.089642 8.342950 1.504449 0.000000 3.270857 5.153013 3.682708 6.965565 6.829046 5.512899 7.545650 7.728052 7.505994 4.587132 8.293256 9.209804 8.647911 2.545364 1.421029 0.000000 3.300167 5.002164 3.758644 6.615200 6.997272 5.499909 6.842209 7.276035 7.985236 4.519977 9.022274 10.112189 9.429993 2.538535 1.414432 2.433989 0.000000 4.497343 6.498897 2.383340 8.106681 8.058772 6.685657 8.722348 8.713937 8.662711 5.869073 9.479397 10.295489 9.928128 3.840208 2.461651 1.405212 2.818289 0.000000 4.526915 6.386942 2.496647 7.811974 8.210367 6.682139 8.123032 8.318251 9.091649 5.824174 10.135869 11.123550 10.629572 3.844186 2.466715 2.826461 1.412490 2.457271 0.000000 5.013633 7.027982 1.402389 8.485377 8.681839 7.200945 8.979730 8.982573 9.394127 6.396262 10.339320 11.203571 10.851173 4.348466 2.844056 2.442274 2.441168 1.418528 1.417553 0.000000 7.221500 9.228341 1.464760 10.420789 10.816227 9.279637 10.851339 10.713796 11.525821 8.577069 12.554331 13.364506 13.166856 6.623900 5.147892 4.892865 4.298937 3.725354 2.887549 2.451980 0.000000 4.004189 2.658652 10.336070 2.209856 1.096214 2.220383 2.701484 3.547136 2.198336 2.693150 2.785525 4.294985 2.776251 5.018783 6.345424 7.017219 7.212848 8.330793 8.505294 9.000291 11.212460 0.000000 2.439006 3.346552 7.980604 2.259974 2.283072 1.093637 3.559690 2.724005 2.832113 2.168711 4.071858 5.054619 4.977862 3.945909 4.676950 5.221583 5.359526 6.261515 6.384788 6.780409 8.792224 3.131140 0.000000 4.059249 2.378120 10.165565 2.190267 2.769087 2.817027 1.102387 3.517292 4.203977 2.777986 5.086437 6.540007 5.107461 4.824547 6.147291 7.224792 6.603455 8.478076 7.957907 8.802448 10.777577 2.441758 3.857740 0.000000 5.372698 4.063075 11.391744 2.168176 3.086311 3.555345 1.106419 2.832009 4.167331 4.143797 5.057153 6.330204 5.300183 6.376859 7.585584 8.631214 7.942049 9.815975 9.217298 10.080868 11.930640 3.089444 4.403369 1.793990 0.000000 4.381892 3.550250 9.951146 2.180133 3.527563 3.154650 1.106927 2.800245 4.811430 3.447588 5.951612 7.244251 6.345670 5.297510 6.335805 7.506949 6.465082 8.587722 7.691930 8.670372 10.368772 3.716257 3.882779 1.787805 1.788702 0.000000 5.699169 5.371355 11.254897 2.175134 3.108003 3.512843 2.849980 1.106465 3.377892 4.801837 4.474994 5.269600 5.427703 7.079167 7.987087 8.797543 8.339502 9.807936 9.401706 10.085576 11.803945 3.877544 3.727744 3.863535 2.676925 3.195172 0.000000 4.730542 5.088336 9.898817 2.204916 2.839886 2.739777 3.525719 1.103617 2.867534 4.168810 4.151114 4.815562 5.369371 6.220326 6.921607 7.544646 7.343657 8.458189 8.283690 8.798035 10.525980 3.893071 2.440608 4.372621 3.858656 3.804603 1.785825 0.000000 4.768586 4.948921 9.809629 2.174304 3.547082 3.110698 2.784112 1.105881 4.179133 4.192444 5.492168 6.384291 6.455407 6.102018 6.801720 7.701843 6.934324 8.590532 7.909162 8.684583 10.235209 4.370622 3.135108 3.790835 3.154304 2.569431 1.789855 1.783199 0.000000 4.965565 5.053050 10.444232 2.903590 2.202037 2.899905 4.338148 2.833820 1.100276 4.268227 2.111300 2.666078 3.527807 6.396332 7.250118 7.602075 8.044359 8.641177 9.042542 9.311045 11.323240 3.144369 2.703881 4.817385 4.594974 5.057781 3.127719 2.220213 3.837238 0.000000 7.848363 7.340263 13.393154 5.717820 4.584314 5.889274 6.750455 5.828523 3.248446 6.968265 2.179900 1.108708 2.829285 9.074505 10.084424 10.259031 11.087381 11.369787 12.135563 12.262159 14.421554 4.844252 5.963611 7.001075 6.592570 7.720703 5.585273 5.435387 6.921328 3.450081 0.000000 7.163636 6.972055 12.290978 5.913191 4.583103 5.605749 7.101199 6.198952 3.244339 6.510587 2.178410 1.108582 2.831247 8.291170 9.180599 9.144693 10.298003 10.202991 11.263612 11.215784 13.421009 4.852863 5.526087 7.218003 7.212035 8.038638 6.269016 5.651307 7.249838 3.441513 1.776613 0.000000 6.923268 6.932823 12.058720 5.110554 4.119289 5.067165 6.420521 4.989750 2.634998 6.276844 2.188002 1.103931 3.516013 8.253723 9.071534 9.171439 10.012277 10.163444 10.940921 11.006565 13.058324 4.729913 4.840780 6.802306 6.475897 7.248191 4.974917 4.317887 6.009144 2.315577 1.790126 1.790515 0.000000 6.438674 5.524138 12.106999 5.420850 3.907040 5.085282 6.182626 6.296632 3.288658 5.528693 2.169628 2.804734 1.108202 7.276323 8.447530 8.589750 9.636835 9.849620 10.790086 10.882134 13.247419 3.546786 5.473585 5.923741 6.307024 7.229055 6.411925 6.153966 7.327044 4.169624 3.157971 2.625818 3.821990 0.000000 7.152969 5.935871 13.190301 5.166424 3.871577 5.357562 5.729678 5.898780 3.273200 6.018204 2.172078 2.833013 1.108415 8.116384 9.382795 9.734013 10.434163 11.021461 11.657192 11.921908 14.223291 3.492604 5.882168 5.607966 5.543615 6.826424 5.714960 5.929431 6.965847 4.162675 2.654653 3.205488 3.841139 1.775603 0.000000 5.576035 4.211917 11.692257 4.112866 2.731290 4.036533 4.590853 5.204531 2.739781 4.413082 2.202496 3.525291 1.101393 6.423284 7.748636 8.176307 8.805608 9.510935 10.069367 10.382924 12.710247 2.042395 4.720182 4.250095 4.678574 5.665198 5.298770 5.349228 6.173477 3.828227 3.854070 3.839943 4.372868 1.784667 1.786574 0.000000 2.125826 2.561040 6.278103 5.056459 5.242292 4.039327 4.993305 6.176082 6.464171 2.645250 7.362775 8.675745 7.444546 1.104009 2.184708 3.439434 2.715833 4.618048 4.111152 4.886256 6.978095 5.119367 4.427976 4.425982 6.053047 4.876796 7.105636 6.490748 6.094414 6.858012 9.534471 8.912375 8.827004 7.707614 8.373821 6.639347 0.000000 2.120190 2.779607 6.243575 5.423247 5.107594 4.086452 5.713064 6.604339 6.061839 2.753682 6.733809 7.935856 6.732596 1.104678 2.182560 2.729780 3.421864 4.113183 4.613912 4.884726 7.258959 4.938649 4.344422 5.105712 6.734016 5.894805 7.536805 6.698618 6.774053 6.515459 8.858710 7.964850 8.164873 6.755590 7.750805 6.036756 1.790215 0.000000 3.349991 5.037833 4.547532 6.928690 6.550924 5.402796 7.601589 7.770389 7.103350 4.514580 7.741741 8.604817 8.019397 2.754601 2.180988 1.096446 3.429673 2.164831 3.922895 3.433243 5.853752 6.680516 5.132640 7.227931 8.648939 7.721373 8.801567 7.530019 7.898863 7.266837 9.657616 8.435773 8.638130 7.847344 9.118291 7.602952 3.768562 2.532763 0.000000 3.401574 4.759480 4.657094 6.287602 6.860795 5.379918 6.304719 6.949875 7.981483 4.392799 9.080203 10.253786 9.461777 2.743726 2.173748 3.430067 1.096761 3.915043 2.169166 3.432036 4.953281 7.042720 5.381027 6.077187 7.379141 5.803154 7.967925 7.167986 6.509839 8.071970 11.171712 10.542786 10.168018 9.778170 10.408034 8.767233 2.502621 3.742460 4.339160 0.000000 5.318815 7.310486 2.560749 8.876326 8.703462 7.404711 9.590831 9.454384 9.168569 6.662236 9.891937 10.592036 10.347232 4.730932 3.461094 2.187392 3.912164 1.094101 3.438423 2.167014 4.022423 8.987650 6.911761 9.349301 10.670274 9.520751 10.540686 9.105115 9.394347 9.118660 11.684396 10.397179 10.449231 10.168340 11.452820 10.010055 5.580891 4.836524 2.516445 5.008877 0.000000 5.335947 7.099892 2.789276 8.364512 8.919612 7.369747 8.575138 8.773276 9.847623 6.561041 10.954540 11.955881 11.483120 4.709723 3.449558 3.920341 2.171846 3.456246 1.094003 2.194036 2.585618 9.239185 7.083266 8.466165 9.644785 8.019054 9.835097 8.791804 8.241504 9.757291 12.948229 12.156458 11.732485 11.706462 12.484771 10.901009 4.798090 5.552810 5.016786 2.485863 4.349450 0.000000 7.392734 9.220824 2.133853 10.631816 11.068453 9.531017 10.914467 11.020345 11.893925 8.700148 12.928314 13.835201 13.447794 6.624818 5.204560 5.127513 4.228235 4.098413 2.876963 2.779590 1.107532 11.380538 9.158855 10.768212 11.994385 10.391163 12.099808 10.936759 10.513673 11.771350 14.874541 13.915399 13.591427 13.548275 14.492173 12.910176 6.826886 7.258607 6.128948 4.750199 4.522612 2.380360 0.000000 8.200539 10.251603 2.048280 11.404011 11.762362 10.237671 11.890064 11.651404 12.402564 9.574248 13.404750 14.146222 14.045424 7.620879 6.126985 5.714583 5.364900 4.431315 3.959941 3.327829 1.099775 12.182592 9.696276 11.831752 12.967497 11.419645 12.742540 11.405041 11.181166 12.160929 15.217716 14.158218 13.809270 14.083563 15.113124 13.630396 8.024797 8.199563 6.595753 6.049621 4.487318 3.679396 1.804573 0.000000 7.017645 9.070051 2.133391 9.953777 10.468727 8.912735 10.396195 10.115960 11.169801 8.337882 12.268482 13.061543 12.972836 6.611617 5.195502 5.120045 4.220852 4.092476 2.871085 2.773695 1.107444 10.942419 8.381808 10.424208 11.449422 9.851545 11.188981 9.926268 9.564622 10.894278 14.099895 13.194065 12.690107 13.132094 14.004585 12.536755 6.934112 7.370966 6.120456 4.742263 4.518880 2.379505 1.809760 1.804720 0.000000 C18H24O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:12,13,7,8,21,16,17,18,19,9,14,11,15,20,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.3,19.1/rA:45OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s3s18s19;s3;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5739185 0.0968834 0.0926325 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= 15225 NPrTT= 76758 LenC2= 12090 LenP2D= 37129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.48D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 241 241 241 241 241 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -924.294942624061 -924.334784374810 -0.039841750749 -924.557360661030 -0.222576286221 -923.603115286607 0.954245374423 -924.634329043077 -1.031213756470 -924.721412922217 -0.087083879141 -924.724178446594 -0.002765524377 -924.724410292529 -0.000231845935 -924.724458174865 -0.000047882336 -924.724753722704 -0.000295547839 -924.724751372419 0.000002350285 -924.724754719636 -0.000003347217 -924.724754627117 0.000000092518 -924.724754789776 -0.000000162659 -924.724754794729 -0.000000004953 -924.724754794845 -0.000000000116 -924.724754794939 -0.000000000093 -924.724754794929 0.000000000010 -924.724754795 18 9.200403894917e+02 -5.259593610319e+03 1.862216892980e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567073402. IVT= 222376 IEndB= 222376 NGot= 2818572288 MDV= 2260185747 LenX= 2260185747 LenY= 2260118742 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= 33411 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864303. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 4.39D+02 8.19D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.09D+02 2.63D+00. 135 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 3.99D-01 6.56D-02. 135 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.69D-04 1.34D-03. 73 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.24D-08 9.76D-06. 5 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 9.92D-13 6.30D-08. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 5.79D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 620 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.637 16.225 202.578 23.641 4.266 161.426 441.255 23.737 369.079 69.640 4.974 284.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2616.800S Sat Sep 2 04:49:41 2017 -18.79557 -18.79195 -18.74583 -10.01543 -9.96801 -9.95371 -9.94921 -9.92667 -9.91275 -9.91161 -9.91126 -9.91070 -9.90964 -9.90931 -9.90593 -9.90482 -9.89099 -9.88798 -9.88530 -9.88494 -9.87770 -0.98963 -0.97123 -0.91279 -0.79894 -0.78042 -0.72627 -0.70870 -0.68272 -0.66663 -0.65556 -0.63250 -0.62051 -0.61808 -0.60849 -0.56672 -0.55636 -0.52373 -0.50233 -0.48179 -0.47583 -0.47338 -0.44260 -0.43573 -0.42541 -0.41549 -0.41477 -0.40442 -0.40122 -0.39854 -0.38731 -0.38105 -0.37908 -0.37821 -0.37187 -0.36303 -0.34740 -0.34393 -0.33848 -0.33758 -0.33489 -0.33225 -0.32725 -0.32152 -0.31651 -0.31152 -0.30539 -0.29561 -0.28354 -0.28156 -0.27853 -0.27327 -0.24517 -0.23919 -0.22960 -0.21736 -0.19499 -0.18801 -0.04415 -0.03889 -0.03687 -0.00170 0.04108 0.06530 0.08508 0.08577 0.08900 0.09304 0.09928 0.10146 0.10780 0.11208 0.11374 0.12017 0.13053 0.13225 0.13877 0.14392 0.14615 0.14978 0.15005 0.15718 0.16232 0.16547 0.16574 0.16766 0.17111 0.17915 0.18646 0.18885 0.19481 0.19778 0.19810 0.20625 0.20842 0.21265 0.21346 0.21942 0.22840 0.23486 0.23791 0.23911 0.24677 0.24761 0.25435 0.26465 0.27438 0.28510 0.28535 0.29049 0.29492 0.29847 0.30022 0.30481 0.31026 0.32252 0.33329 0.33634 0.33831 0.33945 0.34074 0.35216 0.36156 0.36655 0.37236 0.37572 0.38006 0.38484 0.39134 0.39356 0.40327 0.40544 0.41120 0.41706 0.42041 0.42812 0.43325 0.43430 0.44292 0.44868 0.45668 0.46719 0.48126 0.48470 0.50366 0.50912 0.51243 0.51796 0.53070 0.54246 0.55349 0.56790 0.57365 0.59915 0.61251 0.62165 0.63331 0.64602 0.65388 0.65927 0.68949 0.70182 0.71650 0.73659 0.75081 0.76513 0.77432 0.78106 0.79941 0.85081 0.85883 0.86028 0.87008 0.87504 0.87997 0.89304 0.91979 0.93613 0.94544 0.96012 0.97567 0.98720 0.99659 1.01498 1.02344 1.04096 1.04205 1.04488 1.04970 1.05337 1.06016 1.08612 1.09111 1.09672 1.10735 1.11609 1.12231 1.13527 1.14792 1.15879 1.17082 1.18266 1.19585 1.20582 1.22581 1.28238 1.29653 1.32359 1.32621 1.33305 1.38302 1.41337 1.43647 1.48282 1.68132 1.77867 1.78956 22.29919 22.35593 22.44739 22.50878 22.51893 22.53349 22.57160 22.59203 22.60658 22.63912 22.64890 22.65593 22.66063 22.67557 22.67840 22.70274 22.77430 22.78268 41.51732 41.55474 41.58265 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.273777 -0.277603 -0.265247 0.312184 -0.270645 -0.383243 -0.748432 -0.736203 -0.261082 0.259637 0.357913 -0.791737 -0.794057 -0.437236 0.483477 -0.356770 -0.395834 -0.353635 -0.351287 0.325301 -0.538492 0.257300 0.265031 0.263795 0.211430 0.206574 0.219943 0.212930 0.221357 0.195055 0.216363 0.217832 0.227607 0.220305 0.219593 0.236549 0.231038 0.226189 0.236083 0.231037 0.250846 0.240284 0.221382 0.246014 0.222228 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 O C C C C C C C C C C C C C C C C C C -0.273777 -0.277603 -0.265247 0.312184 -0.013345 -0.118212 -0.066633 -0.081972 -0.066027 0.259637 0.357913 -0.129935 -0.117611 0.019991 0.483477 -0.120687 -0.164797 -0.102789 -0.111003 0.325301 0.151133 0.00000 4.37990449e-01 3.06321352e-01 7.63269506e-01 2.98636783e+02 1.62251699e+01 2.02578356e+02 2.36409901e+01 4.26556854e+00 1.61426155e+02 -8.3644 -1.4537 -0.0007 -0.0004 0.0004 5.3775 9.2389 15.5744 19.8265 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.4380 15.2939 19.5670 30.5661 42.4973 76.9461 79.2224 98.8541 108.5152 129.4053 135.2531 154.7253 166.2238 172.2949 190.9740 208.4545 221.9427 230.8169 240.5635 262.5565 282.6096 287.2208 323.0191 336.1841 353.7731 373.5422 413.7535 415.9940 424.9398 439.8331 460.9807 498.9746 511.2347 514.2897 545.0516 626.8333 632.7822 680.0842 717.4028 728.1496 756.5592 801.0272 813.2308 818.8859 827.3819 836.8321 862.5314 869.2086 890.1207 942.5397 944.8139 949.1507 951.5641 964.1790 965.4642 980.5526 988.6790 991.7187 1003.9168 1013.1040 1036.8215 1053.5608 1074.7413 1081.2354 1112.9094 1113.3332 1115.8301 1127.1216 1156.1206 1164.6901 1179.2147 1188.3752 1196.5714 1226.0608 1237.8675 1242.9074 1286.5985 1305.1501 1322.9748 1342.4773 1370.8287 1385.3966 1387.5094 1390.2426 1400.1529 1401.8079 1419.0448 1419.8324 1437.6261 1453.6967 1464.2198 1466.2731 1467.3644 1470.2345 1471.1623 1471.7054 1473.0286 1475.8209 1484.9382 1490.9109 1507.5288 1586.0668 1609.4500 1626.3456 1685.6722 2955.7713 2959.7749 2965.0639 2973.4013 2978.0186 3013.6696 3025.9502 3031.6408 3047.9000 3056.7516 3065.5399 3076.5406 3077.7600 3082.1274 3089.7767 3096.9060 3098.0853 3119.2828 3125.2928 3127.3077 3131.9484 3150.2516 3162.8461 3168.9247 4.1142 3.3998 3.3240 4.5975 3.8130 3.2900 4.1986 1.3328 2.1637 3.9862 3.1481 1.6438 1.8226 2.4917 1.3664 2.2016 2.5221 1.4288 1.4590 3.3186 3.9586 2.7447 2.4344 2.9207 3.4025 2.6900 2.9192 2.5296 3.6215 3.7102 2.8810 2.8912 3.1898 3.8115 2.9647 4.1864 6.6317 6.1813 3.7803 5.0436 5.1114 3.0414 1.6763 3.3511 1.6828 4.7409 1.5807 3.5542 3.3286 1.4749 1.8159 1.4234 1.6155 1.3674 1.7351 1.5571 7.8460 1.2538 2.6206 1.5923 1.6773 1.7371 1.3927 1.5747 1.3228 1.7538 1.4586 1.8308 1.3354 2.5244 1.2281 1.0927 2.0680 2.0446 4.1464 2.4383 1.7610 1.2927 1.6802 1.5794 1.6829 5.3138 1.2269 1.2892 1.2498 1.2651 2.3761 3.2284 1.1710 1.0497 1.0520 1.0536 1.0513 1.0967 1.0487 1.0509 1.0692 1.0840 1.1378 1.0624 2.6559 7.0956 9.6779 6.4880 6.3447 1.0373 1.0331 1.0392 1.0369 1.0363 1.0580 1.0968 1.0963 1.1040 1.0989 1.0989 1.0979 1.1074 1.0964 1.0903 1.0984 1.0959 1.0876 1.0974 1.0913 1.0896 1.0890 1.0941 1.0957 0.0000 0.0005 0.0007 0.0025 0.0041 0.0115 0.0155 0.0077 0.0150 0.0393 0.0339 0.0232 0.0297 0.0436 0.0294 0.0564 0.0732 0.0449 0.0497 0.1348 0.1863 0.1334 0.1497 0.1945 0.2509 0.2212 0.2944 0.2579 0.3853 0.4229 0.3607 0.4241 0.4912 0.5940 0.5189 0.9692 1.5645 1.6844 1.1463 1.5756 1.7237 1.1498 0.6532 1.3240 0.6787 1.9561 0.6929 1.5821 1.5539 0.7720 0.9550 0.7555 0.8619 0.7489 0.9529 0.8821 4.5186 0.7266 1.5561 0.9629 1.0624 1.1360 0.9478 1.0847 0.9653 1.2808 1.0700 1.3704 1.0517 2.0175 1.0061 0.9092 1.7445 1.8109 3.7434 2.2193 1.7175 1.2973 1.7327 1.6771 1.8632 6.0090 1.3917 1.4680 1.4435 1.4647 2.8190 3.8346 1.4259 1.3070 1.3289 1.3346 1.3336 1.3967 1.3373 1.3410 1.3669 1.3911 1.4782 1.3913 3.5563 10.5168 14.7702 10.1108 10.6220 5.3396 5.3321 5.3827 5.4014 5.4148 5.6613 5.9171 5.9365 6.0426 6.0499 6.0842 6.1228 6.1805 6.1364 6.1329 6.2068 6.1974 6.2351 6.3154 6.2883 6.2972 6.3674 6.4484 6.4829 0.1486 0.8272 0.3620 0.2877 0.9900 1.6432 1.0520 0.7324 1.9809 2.0686 0.0746 2.6061 0.9214 2.1547 0.6033 6.9472 1.1710 0.1266 4.3928 3.5532 7.2900 0.8682 1.4422 0.9235 3.0976 1.8449 0.1311 0.7285 0.3112 13.6549 0.6604 19.4627 12.3018 10.8683 23.2825 4.3858 0.6311 11.2851 4.5018 7.4430 7.4993 100.7798 12.8320 0.3244 27.3571 74.3835 17.8337 2.9369 47.9629 1.7566 33.3160 1.6945 7.7791 0.3376 29.9406 78.2320 36.7850 2.8780 4.9628 21.3074 35.3049 63.1899 7.8377 4.9359 67.1455 389.2677 155.4444 5.5332 0.3998 78.7527 45.6062 5.2893 64.2384 51.3787 168.0596 29.8380 57.6292 0.6176 29.4970 36.6063 58.5191 6.9396 7.8847 44.2493 17.3889 17.8089 62.8674 7.4250 7.7391 1.9775 21.3899 1.7493 14.3619 4.7180 19.3107 11.0829 49.3124 2.5072 16.1314 13.2316 93.7274 9.9819 174.7102 79.4781 5.9379 50.7029 69.0790 63.2102 31.5090 50.9799 21.0208 13.5754 39.8914 48.6207 17.8066 47.9499 21.3439 12.5350 24.8431 34.0170 7.3751 28.8511 12.4035 35.7814 3.1828 13.2912 4.2104 15.3229 4.6498 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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