Gaussian 09 GINC-KIMIK2023 CBGUSER 000228910 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1919999999999 0 1 AuxInfo=1/0/N:11,18,19,16,17,14,15,12,13,10,3,8,9,6,7,2,5,4,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:37OCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5s6;s5s7;s1s2;s3;s6;s7;s8;s9;s12;s13;s14s16;s15s17;s2;s3;s4;s5;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10692.inp" -scrdir="/scratch/" chk=000228910.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 000228910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 10 37 3 4 10 20 5 11 21 6 7 22 8 9 23 8 12 9 13 14 15 24 25 26 27 28 16 29 17 30 18 31 19 32 18 33 19 34 35 36 1.4454 0.9741 1.5614 1.5656 1.5334 1.1193 1.5701 1.5265 1.1164 1.5179 1.5174 1.1089 1.5176 1.5186 1.1063 1.4215 1.387 1.4215 1.3875 1.3875 1.3872 1.1047 1.1037 1.0955 1.0985 1.0959 1.4066 1.0874 1.4065 1.0873 1.4066 1.0867 1.4066 1.0869 1.3937 1.0883 1.3938 1.0883 1.0883 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 3 4 4 10 2 2 2 5 5 11 2 2 2 6 6 7 3 3 3 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 1 1 1 2 2 24 3 3 3 26 26 27 6 6 16 7 7 17 8 8 18 9 9 19 12 12 18 13 13 19 14 14 16 15 15 17 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 37 4 10 20 10 20 20 5 11 21 11 21 21 6 7 22 7 22 22 8 9 23 9 23 23 8 12 12 9 13 13 6 14 14 7 15 15 2 24 25 24 25 25 26 27 28 27 28 28 16 29 29 17 30 30 18 31 31 19 32 32 18 33 33 19 34 34 16 35 35 17 36 36 110.0383 110.0856 111.231 110.0172 110.8876 107.0607 107.436 109.3175 111.4828 109.4839 110.9394 106.9524 108.5482 105.6683 107.8775 110.1139 106.3838 113.3199 113.0576 107.9455 105.8013 110.8473 106.3888 112.6185 112.8487 113.1559 126.35 120.4909 113.3792 126.2193 120.4014 113.4263 126.1664 120.4072 113.2001 126.3195 120.4784 104.5319 108.015 109.3931 111.9419 112.7135 109.9885 111.5721 111.6213 111.4817 107.1212 107.4653 107.331 118.9032 120.9369 120.1599 118.9407 120.8971 120.1613 118.9121 121.0112 120.0764 118.9102 121.0126 120.0766 120.6254 119.3605 120.014 120.6384 119.3707 119.9905 120.6609 119.3552 119.9838 120.6309 119.3679 120.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 37 37 37 4 4 4 10 10 10 20 20 20 3 3 3 10 10 10 20 20 20 3 3 3 4 4 4 20 20 20 2 2 2 11 11 11 21 21 21 2 2 2 5 5 5 21 21 21 2 2 7 7 22 22 2 2 6 6 22 22 3 3 9 9 23 23 3 3 8 8 23 23 4 4 12 12 4 4 8 8 4 4 13 13 4 4 9 9 5 5 6 6 5 5 7 7 6 6 29 29 7 7 30 30 8 8 31 31 9 9 32 32 12 12 33 33 13 13 34 34 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 2 24 25 5 11 21 5 11 21 5 11 21 6 7 22 6 7 22 6 7 22 1 24 25 1 24 25 1 24 25 8 9 23 8 9 23 8 9 23 26 27 28 26 27 28 26 27 28 8 12 8 12 8 12 9 13 9 13 9 13 6 14 6 14 6 14 7 15 7 15 7 15 5 14 5 14 16 29 16 29 5 15 5 15 17 30 17 30 18 31 18 31 19 32 19 32 18 33 18 33 19 34 19 34 16 35 16 35 17 36 17 36 14 35 14 35 15 36 15 36 170.0078 -70.6375 49.0689 5.1746 128.1947 -111.6821 128.4954 -108.4845 11.6386 -112.5798 10.4403 130.5634 -60.5976 52.874 176.68 175.8813 -70.6471 53.1589 58.971 172.4426 -63.7514 164.1618 47.4912 -77.1291 -72.9772 170.3522 45.7318 43.7023 -72.9683 162.4113 52.9773 -60.5936 176.751 -70.3654 176.0637 53.4083 171.4244 57.8535 -64.8019 177.0875 -63.0953 56.9274 -60.8235 58.9937 179.0164 56.4147 176.2319 -63.7455 59.301 -120.0441 -55.2052 125.4497 179.9545 0.6094 -58.2775 121.5542 54.7153 -125.453 179.7166 -0.4518 -58.6249 121.2888 54.5539 -125.5325 178.679 -1.4073 59.6037 -119.8724 -55.0419 125.482 -179.0244 1.4995 0.5376 -179.3816 179.9255 0.0063 179.4031 -0.6227 0.1019 -179.924 0.4055 179.9157 -179.4371 0.0731 -179.931 0.4199 -0.1101 -179.7592 179.9926 0.1877 -0.0992 -179.9041 179.4584 -0.8285 0.0172 179.7303 -0.1174 179.8302 179.9082 -0.1441 0.059 -179.7238 179.7107 -0.0721 0.0841 -179.8176 179.8908 -0.0109 -0.0686 179.7518 -179.7845 0.0359 0.0247 179.9258 -179.9227 -0.0216 0.031 -179.7883 179.8125 -0.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 222 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57744 LenC2= 10590 LenP2D= 35409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.90D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00373 0.00415 0.00441 0.01185 0.01217 0.01414 0.01463 0.01626 0.01855 0.02052 0.02053 0.02087 0.02092 0.02094 0.02097 0.02129 0.02130 0.02160 0.02162 0.02168 0.02174 0.02209 0.03566 0.04310 0.04376 0.04603 0.04847 0.04933 0.05145 0.05259 0.05400 0.05432 0.05527 0.05574 0.06202 0.08388 0.09133 0.09735 0.10720 0.11006 0.11543 0.13520 0.15285 0.15866 0.15989 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16034 0.16089 0.16977 0.20446 0.21999 0.22003 0.22579 0.22626 0.22970 0.23777 0.24400 0.24594 0.24633 0.26298 0.28387 0.28748 0.28901 0.29755 0.30156 0.30691 0.31749 0.31954 0.32778 0.33004 0.33182 0.33513 0.33876 0.34133 0.34209 0.34989 0.35007 0.35014 0.35015 0.35102 0.35143 0.35153 0.35189 0.35723 0.38522 0.41581 0.41597 0.41712 0.43373 0.43445 0.44754 0.45644 0.46641 0.46680 0.47536 0.47930 0.52471 RFO step: Lambda=-2.95789160D-07. 1 2 3 0.00102930 0.00000106 0.00000000 0.00000099 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.78822 1.86956 2.97117 2.98730 2.89571 2.09164 2.99775 2.91519 2.09728 2.88446 2.88298 2.08158 2.88388 2.88454 2.08715 2.68826 2.66014 2.68850 2.66067 2.65996 2.66020 2.10098 2.09950 2.09096 2.08834 2.09042 2.67937 2.07173 2.67938 2.07166 2.67912 2.07243 2.67940 2.07235 2.67290 2.07110 2.67302 2.07124 2.07110 2.07117 1.90945 1.91740 1.94068 1.90723 1.95311 1.86631 1.87672 1.89747 1.95964 1.89948 1.95912 1.85125 1.89296 1.84054 1.87483 1.91687 1.87843 1.97554 1.97050 1.87751 1.84875 1.92450 1.87938 1.96423 1.96375 1.97553 2.20903 2.09844 1.97590 2.20890 2.09838 1.97288 2.21020 2.10009 1.97253 2.21021 2.10029 1.87034 1.92831 1.93248 1.91244 1.92084 1.89939 1.94251 1.93499 1.93602 1.88607 1.87996 1.88193 2.08557 2.09741 2.10020 2.08552 2.09665 2.10099 2.08544 2.09904 2.09870 2.08505 2.09957 2.09855 2.09896 2.09303 2.09119 2.09890 2.09344 2.09084 2.09784 2.09360 2.09174 2.09821 2.09336 2.09161 3.12507 -1.07558 1.03000 0.07654 2.25486 -1.93249 2.24834 -1.85652 0.23932 -1.96590 0.21242 2.30826 -1.05686 0.94299 3.09220 3.06174 -1.22159 0.92761 1.01101 3.01086 -1.12312 3.06683 0.97412 -1.11385 -1.06486 3.12561 1.03763 0.97963 -1.11308 3.08212 0.94856 -1.05751 3.09647 -1.23008 3.04704 0.91784 2.98867 0.98260 -1.14660 3.07291 -1.11036 0.98003 -1.06632 1.03359 3.12398 0.97329 3.07321 -1.11959 1.04469 -2.07590 -0.95267 2.20993 3.14060 0.02002 -1.03553 2.10014 0.93888 -2.20865 3.13179 -0.01573 -1.04352 2.09129 0.94213 -2.20625 3.11634 -0.03204 1.04888 -2.07419 -0.95592 2.20420 -3.13042 0.02969 0.01082 -3.12447 3.13288 -0.00241 3.12521 -0.01824 0.00597 -3.13747 0.01266 3.13703 -3.12342 0.00095 -3.14038 0.00683 -0.00510 -3.14107 -3.13734 0.00724 -0.00298 -3.14158 3.12575 -0.02155 0.00391 3.13980 -0.00419 3.13481 3.13926 -0.00492 0.00440 -3.13263 3.14036 0.00333 0.00476 -3.13544 -3.13982 0.00316 -0.00460 3.13272 -3.14050 -0.00317 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-0.00003 0.00005 -0.00047 -0.00003 0.00004 0.00018 0.00008 0.00006 0.00013 0.00007 0.00001 0.00021 -0.00018 0.00023 -0.00015 -0.00015 -0.00015 0.00003 0.00012 0.00006 0.00008 0.00005 0.00019 0.00005 0.00021 0.00006 0.00022 0.00005 0.00017 0.00005 -0.00014 0.00003 -0.00014 0.00001 0.00002 0.00003 -0.00005 0.00004 0.00053 0.00068 -0.00035 -0.00003 -0.00088 0.00014 -0.00013 -0.00010 0.00011 -0.00010 0.00007 0.00005 0.00030 0.00012 -0.00023 -0.00032 0.00010 0.00037 0.00005 0.00003 -0.00029 -0.00005 -0.00009 -0.00019 0.00019 0.00001 -0.00005 0.00012 -0.00007 -0.00002 0.00003 -0.00001 -0.00014 0.00012 0.00003 -0.00066 0.00054 0.00007 0.00004 0.00029 -0.00028 0.00018 -0.00017 -0.00006 0.00003 0.00005 -0.00003 0.00001 0.00022 -0.00022 0.00006 0.00022 -0.00028 0.00000 0.00018 -0.00019 0.00002 0.00020 -0.00022 0.00000 -0.00024 0.00024 -0.00002 -0.00020 0.00022 -0.00001 -0.00020 0.00021 -0.00001 -0.00023 0.00025 0.00378 0.00374 0.00379 0.00051 0.00067 0.00061 0.00046 0.00062 0.00056 0.00013 0.00029 0.00022 -0.00038 -0.00049 -0.00009 -0.00085 -0.00095 -0.00056 0.00043 0.00033 0.00072 0.00040 0.00012 0.00026 0.00059 0.00031 0.00045 -0.00018 -0.00047 -0.00033 -0.00051 -0.00037 -0.00031 -0.00053 -0.00039 -0.00033 -0.00061 -0.00047 -0.00041 0.00004 0.00008 -0.00010 0.00021 0.00025 0.00007 0.00019 0.00024 0.00005 0.00005 -0.00054 -0.00021 -0.00081 0.00005 -0.00055 0.00040 0.00068 0.00049 0.00077 -0.00002 0.00026 0.00048 0.00075 0.00057 0.00085 0.00022 0.00049 0.00001 -0.00045 -0.00031 -0.00077 0.00003 -0.00043 -0.00026 -0.00051 0.00030 0.00004 0.00070 0.00063 0.00007 0.00000 -0.00015 0.00028 -0.00040 0.00003 -0.00024 -0.00034 0.00005 -0.00005 -0.00032 -0.00054 -0.00003 -0.00025 0.00045 0.00046 -0.00004 -0.00003 -0.00021 -0.00015 -0.00013 -0.00008 -0.00013 -0.00006 -0.00002 0.00005 -0.00011 0.00002 0.00012 0.00024 -0.00004 0.00001 -0.00005 0.00000 0.00023 0.00010 0.00017 0.00004 0.00012 0.00007 0.00005 0.00000 2.78816 1.86965 2.97062 2.98705 2.89568 2.09169 2.99727 2.91516 2.09732 2.88464 2.88306 2.08163 2.88401 2.88460 2.08716 2.68848 2.65996 2.68873 2.66052 2.65981 2.66006 2.10100 2.09961 2.09102 2.08842 2.09047 2.67956 2.07178 2.67959 2.07172 2.67933 2.07247 2.67957 2.07240 2.67276 2.07113 2.67288 2.07126 2.07112 2.07120 1.90940 1.91744 1.94120 1.90791 1.95277 1.86628 1.87583 1.89761 1.95952 1.89938 1.95923 1.85115 1.89303 1.84059 1.87513 1.91699 1.87820 1.97523 1.97060 1.87788 1.84880 1.92453 1.87909 1.96418 1.96366 1.97534 2.20922 2.09845 1.97585 2.20901 2.09831 1.97287 2.21022 2.10008 1.97239 2.21034 2.10032 1.86968 1.92885 1.93256 1.91248 1.92113 1.89911 1.94268 1.93482 1.93597 1.88611 1.88001 1.88190 2.08558 2.09763 2.09998 2.08559 2.09687 2.10071 2.08545 2.09922 2.09852 2.08507 2.09977 2.09833 2.09896 2.09279 2.09143 2.09887 2.09324 2.09106 2.09784 2.09340 2.09195 2.09819 2.09313 2.09185 3.12885 -1.07185 1.03379 0.07704 2.25553 -1.93188 2.24880 -1.85590 0.23988 -1.96578 0.21271 2.30848 -1.05724 0.94250 3.09210 3.06090 -1.22254 0.92706 1.01144 3.01119 -1.12240 3.06724 0.97424 -1.11360 -1.06427 3.12592 1.03808 0.97944 -1.11355 3.08180 0.94805 -1.05788 3.09616 -1.23060 3.04665 0.91751 2.98807 0.98213 -1.14701 3.07295 -1.11028 0.97992 -1.06611 1.03385 3.12405 0.97349 3.07345 -1.11954 1.04474 -2.07644 -0.95289 2.20912 3.14065 0.01947 -1.03512 2.10082 0.93937 -2.20788 3.13177 -0.01547 -1.04304 2.09204 0.94270 -2.20540 3.11655 -0.03155 1.04888 -2.07464 -0.95623 2.20343 -3.13039 0.02926 0.01056 -3.12498 3.13318 -0.00236 3.12591 -0.01761 0.00605 -3.13747 0.01252 3.13731 -3.12382 0.00098 -3.14062 0.00649 -0.00504 -3.14112 -3.13766 0.00670 -0.00301 3.14135 3.12620 -0.02109 0.00387 3.13977 -0.00440 3.13467 3.13913 -0.00500 0.00427 -3.13268 3.14034 0.00338 0.00465 -3.13542 -3.13971 0.00340 -0.00464 3.13274 -3.14054 -0.00317 -0.00096 3.13912 -3.14003 0.00005 0.00057 -3.13681 3.13754 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000023 0.007136 0.001030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.046275e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 10 37 3 4 10 20 5 11 21 6 7 22 8 9 23 8 12 9 13 14 15 24 25 26 27 28 16 29 17 30 18 31 19 32 18 33 19 34 35 36 1.4755 0.9893 1.5723 1.5808 1.5323 1.1068 1.5863 1.5427 1.1098 1.5264 1.5256 1.1015 1.5261 1.5264 1.1045 1.4226 1.4077 1.4227 1.408 1.4076 1.4077 1.1118 1.111 1.1065 1.1051 1.1062 1.4179 1.0963 1.4179 1.0963 1.4177 1.0967 1.4179 1.0966 1.4144 1.096 1.4145 1.0961 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 3 3 3 4 4 10 2 2 2 5 5 11 2 2 2 6 6 7 3 3 3 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 1 1 1 2 2 24 3 3 3 26 26 27 6 6 16 7 7 17 8 8 18 9 9 19 12 12 18 13 13 19 14 14 16 15 15 17 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 37 4 10 20 10 20 20 5 11 21 11 21 21 6 7 22 7 22 22 8 9 23 9 23 23 8 12 12 9 13 13 6 14 14 7 15 15 2 24 25 24 25 25 26 27 28 27 28 28 16 29 29 17 30 30 18 31 31 19 32 32 18 33 33 19 34 34 16 35 35 17 36 36 109.4033 109.8589 111.1925 109.2761 111.9052 106.9317 107.5279 108.717 112.2793 108.8322 112.2491 106.069 108.4585 105.4551 107.4197 109.8286 107.6261 113.1904 112.9013 107.5736 105.9258 110.2657 107.6803 112.5424 112.5144 113.1895 126.5679 120.2319 113.2106 126.5604 120.2282 113.0378 126.6349 120.3262 113.0179 126.6358 120.3379 107.1628 110.484 110.7232 109.5746 110.0558 108.8271 111.2974 110.867 110.926 108.064 107.7138 107.8265 119.4945 120.1726 120.3328 119.4917 120.1295 120.3781 119.4871 120.2659 120.2468 119.4647 120.2965 120.238 120.2617 119.9217 119.8165 120.258 119.9451 119.7964 120.1976 119.9545 119.8479 120.2184 119.941 119.8402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 37 37 37 4 4 4 10 10 10 20 20 20 3 3 3 10 10 10 20 20 20 3 3 3 4 4 4 20 20 20 2 2 2 11 11 11 21 21 21 2 2 2 5 5 5 21 21 21 2 2 7 7 22 22 2 2 6 6 22 22 3 3 9 9 23 23 3 3 8 8 23 23 4 4 12 12 4 4 8 8 4 4 13 13 4 4 9 9 5 5 6 6 5 5 7 7 6 6 29 29 7 7 30 30 8 8 31 31 9 9 32 32 12 12 33 33 13 13 34 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 2 24 25 5 11 21 5 11 21 5 11 21 6 7 22 6 7 22 6 7 22 1 24 25 1 24 25 1 24 25 8 9 23 8 9 23 8 9 23 26 27 28 26 27 28 26 27 28 8 12 8 12 8 12 9 13 9 13 9 13 6 14 6 14 6 14 7 15 7 15 7 15 5 14 5 14 16 29 16 29 5 15 5 15 17 30 17 30 18 31 18 31 19 32 19 32 18 33 18 33 19 34 19 34 16 35 16 35 17 36 17 36 14 35 14 35 15 36 15 179.0535 -61.6264 59.0146 4.3853 129.1942 -110.7233 128.8204 -106.3707 13.7119 -112.638 12.1709 132.2535 -60.5537 54.0295 177.1698 175.4249 -69.992 53.1484 57.9263 172.5095 -64.3501 175.7165 55.8132 -63.8192 -61.0123 179.0844 59.4521 56.1284 -63.7749 176.5927 54.3486 -60.5909 177.4149 -70.4781 174.5824 52.5882 171.2383 56.2989 -65.6953 176.0648 -63.6189 56.1515 -61.0958 59.2205 178.9909 55.7655 176.0818 -64.1478 59.8561 -118.94 -54.5842 126.6197 179.943 1.1469 -59.3313 120.329 53.7936 -126.546 179.4384 -0.9012 -59.7891 119.8223 53.9799 -126.4088 178.553 -1.8356 60.0963 -118.8422 -54.7702 126.2913 -179.3601 1.7014 0.6199 -179.0187 179.5008 -0.1378 179.0615 -1.0449 0.3423 -179.764 0.7256 179.7387 -178.9587 0.0544 -179.9308 0.3913 -0.292 -179.97 -179.7566 0.4151 -0.1709 180.0007 179.092 -1.2348 0.224 179.8972 -0.2401 179.6116 179.8664 -0.2819 0.252 -179.4864 179.9292 0.1908 0.2729 -179.6475 -179.8987 0.1809 -0.2638 179.4917 -179.9372 -0.1816 -0.068 179.8525 -179.9199 0.0006 0.0262 -179.7296 179.7649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1919999999999 AuxInfo=1/0/N:11,18,19,16,17,14,15,12,13,10,3,8,9,6,7,2,5,4,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:37OCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5s6;s5s7;s1s2;s3;s6;s7;s8;s9;s12;s13;s14s16;s15s17;s2;s3;s4;s5;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356418 0.000000 3.748683 1.561356 0.000000 2.987037 1.565620 2.562809 0.000000 4.837649 2.554388 1.570084 2.621828 0.000000 4.249730 2.457413 2.913932 1.517921 2.457520 0.000000 3.842805 2.492438 2.876160 1.517398 2.455046 2.430219 0.000000 5.086200 2.866638 2.497355 2.453942 1.517648 1.421526 2.816149 0.000000 4.759467 2.905567 2.463665 2.456590 1.518554 2.815346 1.421458 2.431004 0.000000 1.445376 1.533409 2.554055 2.552334 3.718006 3.837602 3.068162 4.318907 3.661925 0.000000 4.519187 2.552202 1.526496 3.718600 2.551164 3.663512 4.319836 3.067067 3.836743 3.536574 0.000000 4.978698 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0.51850 0.88255 0.83725 0.90356 0.17195 0.13086 0.05581 1.17438 0.81413 0.75389 0.51807 0.90933 0.80850 0.90547 0.15164 0.21629 -0.00944 1.17438 0.81413 0.75410 0.51818 0.87725 0.84681 0.89863 0.14073 0.20200 0.01607 0.50927 0.22494 0.51551 0.24603 0.51108 0.21494 0.51569 0.24083 0.51992 0.27366 0.51795 0.25852 0.51596 0.26958 0.51268 0.24331 0.51489 0.26125 0.52048 0.22603 0.52076 0.22514 0.52128 0.23002 0.52115 0.22766 0.52002 0.25359 0.52009 0.25320 0.52013 0.25377 0.52005 0.25353 0.49886 0.15995 -1.5815 0.6744 0.9644 1.9713 -103.0335 -111.5940 -104.2361 -6.4025 2.4172 -2.4345 3.2544 -5.3062 2.0518 -6.4025 2.4172 -2.4345 -2.4466 -5.5648 -18.1678 -35.8364 -13.3824 -25.2966 -0.4059 -11.0446 8.9058 6.1374 -2714.9813 -1830.7301 -1083.9722 -62.2148 4.8113 -89.2738 -41.8987 -14.7901 -45.8832 -651.8509 -610.5875 -487.7385 -37.7088 29.3523 -12.7673 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 0 232.1919999999999 AuxInfo=1/0/N:11,18,19,16,17,14,15,12,13,10,3,8,9,6,7,2,5,4,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:37OCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5s6;s5s7;s1s2;s3;s6;s7;s8;s9;s12;s13;s14s16;s15s17;s2;s3;s4;s5;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420617 0.000000 3.832754 1.572277 0.000000 2.945377 1.580813 2.580636 0.000000 4.859118 2.566954 1.586339 2.620878 0.000000 4.264451 2.472823 2.927630 1.526393 2.460036 0.000000 3.720105 2.504080 2.896604 1.525606 2.460154 2.463252 0.000000 5.125745 2.884361 2.511429 2.462447 1.526082 1.422567 2.848741 0.000000 4.690618 2.919602 2.485016 2.462184 1.526430 2.841414 1.422695 2.464519 0.000000 1.475460 1.532342 2.561648 2.579625 3.732893 3.860741 3.087384 4.340484 3.679686 0.000000 4.696068 2.586684 1.542653 3.766856 2.597963 3.710161 4.366507 3.112908 3.882058 3.546621 0.000000 5.010849 3.609765 4.227701 2.621394 3.783177 1.407685 3.653138 2.453940 4.165633 4.932827 4.748513 0.000000 4.120512 3.650795 4.188297 2.620846 3.783569 3.652884 1.407965 4.174799 2.454248 3.778841 5.699574 4.612812 0.000000 6.424243 4.176159 3.654558 3.785546 2.621802 2.455020 4.174543 1.407593 3.653432 5.674189 3.797478 2.842064 5.424279 0.000000 5.769800 4.222547 3.621499 3.785396 2.622238 4.164679 2.455385 3.652805 1.407719 4.721391 4.949372 5.410425 2.842567 4.610953 0.000000 6.338233 4.709063 4.993431 3.891327 4.340514 2.440742 4.760307 2.822030 4.961661 6.143850 5.223648 1.417860 5.769358 2.455167 6.097597 0.000000 5.321037 4.760215 4.949204 3.890764 4.340944 4.755489 2.440954 4.968656 2.822236 4.802423 6.476714 5.762495 1.417864 6.109235 2.455603 6.771504 0.000000 6.944378 4.937226 4.763634 4.342613 3.891252 2.823732 4.969348 2.440457 4.756842 6.455072 4.821748 2.456071 6.110701 1.417728 5.761510 1.414439 6.921169 0.000000 6.036103 4.990320 4.721810 4.341997 3.891584 4.960630 2.823769 4.759890 2.440416 5.201355 6.162539 6.098082 2.456083 5.767434 1.417875 6.913273 1.414500 6.770629 0.000000 2.595731 1.106846 2.201400 2.177895 3.247118 2.639495 3.444629 3.175704 3.879318 2.143546 2.564492 3.441798 4.585545 4.252925 5.232921 4.457581 5.780041 4.794084 6.047802 0.000000 3.980239 2.197800 1.109832 3.241605 2.173208 3.874962 3.161336 3.444364 2.627133 2.530072 2.166946 5.228830 4.236237 4.587572 3.430812 6.045827 4.777085 5.781522 4.444253 2.990342 0.000000 2.552229 2.212158 3.537572 1.101522 3.722391 2.206223 2.201983 3.425663 3.423112 2.776556 4.630760 2.801391 2.795407 4.644097 4.640759 4.206327 4.200465 4.952284 4.947203 2.535525 4.129223 0.000000 5.841223 3.534335 2.224876 3.725199 1.104473 3.421313 3.421360 2.200256 2.200220 4.606186 2.798643 4.637760 4.638031 2.791787 2.791696 4.943191 4.943412 4.196828 4.196866 4.145637 2.545956 4.826677 0.000000 2.135686 2.173867 2.763581 3.541729 4.203796 4.644327 4.054025 4.931684 4.392466 1.111788 3.353579 5.713787 4.800491 6.176767 5.362859 6.822686 5.706089 7.021250 5.950492 2.498720 2.543283 3.809539 4.908430 0.000000 2.138088 2.179463 2.836746 2.819554 3.729985 4.212385 2.738567 4.580267 3.285036 1.111006 4.087518 5.399558 3.158935 5.967754 4.069752 6.622023 3.970001 6.860928 4.363568 3.074071 2.479170 3.090030 4.540984 1.807662 0.000000 5.679796 3.553451 2.200917 4.630361 2.869360 4.474856 4.980821 3.580387 4.205196 4.419198 1.106488 5.536594 6.294686 4.033934 5.038161 5.840212 6.881170 5.192162 6.345780 3.658902 2.494239 5.578410 2.624598 4.146866 4.789940 0.000000 5.021220 2.874168 2.194429 3.787197 2.847160 3.343244 4.625473 2.784230 4.247100 4.100367 1.105102 4.125167 6.013278 3.192309 5.426144 4.409717 6.899822 4.006924 6.653543 2.537404 3.094690 4.592849 3.111076 4.053409 4.760891 1.789940 0.000000 4.452814 2.816023 2.196007 4.253446 3.563749 4.428577 4.974239 4.078599 4.677404 3.392797 1.106204 5.393441 6.221766 4.812363 5.743005 5.970042 7.062039 5.718331 6.857630 2.592593 2.543105 4.949211 3.832932 2.892792 4.083921 1.786851 1.787014 0.000000 4.813296 3.953336 4.890361 2.881607 4.635834 2.175956 4.010499 3.448791 4.817731 5.058974 5.475201 1.096311 4.738420 3.938372 6.056384 2.186837 5.994860 3.450440 6.558960 3.706130 5.836563 2.620025 5.577499 5.900085 5.564180 6.363592 4.893607 5.971972 0.000000 3.872428 3.986979 4.853161 2.880388 4.635674 4.012415 2.175717 4.827390 3.448774 3.936862 6.313782 4.742197 1.096276 6.071589 3.938841 6.005963 2.187296 6.574786 3.450742 4.782704 4.963502 2.612873 5.577348 5.014839 3.428459 7.029448 6.560679 6.724337 4.610791 0.000000 7.198416 4.842939 3.990566 4.639442 2.884350 3.450522 4.829000 2.177176 4.014939 6.288124 3.949003 3.938744 6.073261 1.096681 4.742178 3.449537 6.575058 2.186102 6.005801 4.980649 4.788284 5.583702 2.611124 6.677106 6.512841 3.877258 3.445000 5.017744 5.035051 6.835952 0.000000 6.626359 4.887586 3.966054 4.639645 2.885325 4.817034 3.451011 4.010285 2.177583 5.450484 5.073105 6.055567 3.939207 4.735510 1.096640 6.556946 3.449793 5.992143 2.186106 5.844398 3.703040 5.581175 2.611573 5.940760 4.840338 4.920551 5.583159 5.924228 6.817727 5.035480 4.609479 0.000000 7.066557 5.647023 6.040218 4.795088 5.435868 3.434254 5.711732 3.917992 6.009914 7.031292 6.199587 2.182146 6.615350 3.446466 7.122272 1.095979 7.640791 2.177933 7.864389 5.292275 7.103408 4.933913 6.027346 7.715941 7.555042 6.832228 5.319596 6.881226 2.518220 6.735082 4.352775 7.597454 0.000000 5.928157 5.700153 5.994445 4.794827 5.436386 5.707298 3.434717 6.017585 3.918262 5.578792 7.530946 6.608721 2.182464 7.135314 3.446761 7.641716 1.096053 7.873859 2.177833 6.700114 5.773126 4.928067 6.027588 6.487083 4.694984 7.949152 7.963503 8.067991 6.723533 2.519377 7.617528 4.352760 8.445318 0.000000 8.011958 5.982017 5.701890 5.437993 4.795608 3.919689 6.018615 3.434223 5.708939 7.508668 5.593168 3.447363 7.137353 2.182379 6.608028 2.178271 7.874519 1.095978 7.641279 5.789626 6.702224 6.036613 4.924077 8.025005 7.923372 5.832354 4.721582 6.491457 4.353868 7.617874 2.517391 6.720646 2.504853 8.814696 0.000000 7.037055 6.038338 5.660110 5.437408 4.796006 6.008227 3.919757 5.710665 3.434194 6.179577 7.048424 7.121666 3.447363 6.612152 2.182398 7.862920 2.178275 7.638245 1.096016 7.106002 5.281368 6.031426 4.924162 6.864721 5.277233 7.116641 7.583039 7.749228 7.598690 4.354270 6.733625 2.517168 8.800898 2.504508 8.443051 0.000000 0.989329 3.292010 4.572543 3.837251 5.648934 5.218177 4.398256 6.044638 5.361277 2.031165 5.431090 5.973858 4.575216 7.367928 6.302143 7.316016 5.653030 7.923948 6.427164 3.515143 4.526058 3.408481 6.587105 2.416995 2.404185 6.359428 5.859287 5.078778 5.727347 4.242591 8.109968 7.161777 8.030993 6.131517 8.994493 7.358807 0.000000 0.4952683 0.3564595 0.2980451 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= 221 221 221 222 222 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 11325 NPrTT= 57744 LenC2= 10580 LenP2D= 35289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.19D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 222 222 222 222 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -770.584743127208 -770.688120872612 -0.103377745403 -770.882966926519 -0.194846053908 -770.889077131472 -0.006110204952 -770.895013753801 -0.005936622330 -770.895954723077 -0.000940969276 -770.895998022902 -0.000043299825 -770.896002728218 -0.000004705316 -770.896158135234 -0.000155407016 -770.896158289846 -0.000000154612 -770.896158473206 -0.000000183360 -770.896158747026 -0.000000273820 -770.896158754562 -0.000000007536 -770.896158755064 -0.000000000502 -770.896158755157 -0.000000000094 -770.896158755156 0.000000000002 -770.896158755 16 7.675946114278e+02 -4.647808127972e+03 1.681830547200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.22206730e-01 2.65312784e-01 3.79408973e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 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 0.010572465 0.005968642 -0.017535030 -0.003434954 0.004445925 0.003692426 -0.001654290 0.000831100 0.003371548 0.000774026 -0.000222706 -0.005996078 -0.002457300 -0.003619095 -0.000462737 -0.008642150 0.002634878 0.006293441 0.008094624 0.005749476 0.005427487 -0.008255981 0.005813283 -0.000258024 0.007515086 0.006762498 -0.001350343 0.005678640 0.002364468 0.001811245 0.003408068 0.002786294 0.002926209 0.003989450 0.000599726 -0.006193285 -0.004789303 -0.000476150 -0.005296661 0.004936668 -0.003222356 0.002842675 -0.003524012 -0.004516250 0.003877035 0.005579298 0.001339774 -0.010731109 -0.007535734 -0.000622608 -0.009848464 0.008132627 -0.006401621 0.006987591 -0.005133007 -0.007968316 0.007820249 -0.007223071 -0.003345598 0.002604057 0.003249197 -0.001120178 -0.002789433 0.000849735 -0.001583381 0.003782264 -0.000503980 0.000631344 -0.001220674 0.000086385 -0.002671858 0.008010453 -0.001424142 -0.006339872 0.005434292 -0.000435632 -0.002576813 0.007187255 0.003197208 -0.001067100 -0.003357247 -0.001425874 0.006626244 0.000210523 -0.001321028 0.002503069 -0.005081717 -0.000210970 0.002664654 -0.005412816 0.000263826 -0.002139111 0.006141927 0.001254723 -0.002059945 0.005834142 0.004318635 -0.000936096 -0.003221021 -0.004336067 -0.002128545 -0.002565526 0.004839534 -0.002536454 0.000588820 -0.003844057 -0.003738241 0.001198468 -0.010588644 0.007570916 -0.004721941 0.017535030 0.004972868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -770.903110318347 -770.903147872966 -0.000037554619 -770.903269809117 -0.000121936151 -770.903269223115 0.000000586002 -770.903270546671 -0.000001323556 -770.903270656684 -0.000000110013 -770.903270742967 -0.000000086282 -770.903270745011 -0.000000002044 -770.903270745079 -0.000000000068 -770.903270745135 -0.000000000056 -770.903270745 10 7.668483604509e+02 -4.623269430022e+03 1.670026617721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 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 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 -18.757482 -9.940433 -9.910609 -9.908959 -9.904149 -9.904056 -9.902941 -9.902807 -9.902744 -9.902126 -9.900077 -9.899625 -9.899513 -9.898516 -9.898185 -9.898182 -9.898032 -9.897026 -9.881737 -0.922008 -0.809867 -0.765495 -0.743073 -0.705948 -0.692569 -0.667565 -0.662409 -0.655523 -0.616834 -0.598118 -0.549556 -0.534266 -0.532558 -0.529955 -0.519203 -0.474492 -0.457363 -0.452810 -0.440482 -0.425748 -0.406406 -0.401130 -0.392861 -0.388158 -0.386845 -0.372438 -0.367692 -0.360050 -0.349678 -0.344734 -0.342246 -0.330928 -0.324015 -0.310875 -0.308948 -0.305508 -0.291666 -0.288991 -0.283368 -0.278539 -0.265617 -0.260288 -0.217515 -0.216339 -0.214960 -0.214239 -0.200705 -0.037075 -0.035787 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2.947094 2.847146 2.901901 2.890975 2.839896 2.886894 2.930544 2.915831 3.025824 2.884036 2.873325 2.897418 2.802699 2.797355 2.662429 2.817810 2.676210 2.652209 2.681611 2.830000 2.789478 2.613068 2.745184 2.904815 2.845866 3.202839 2.950850 2.808109 2.978465 3.075979 3.051964 2.976693 2.971626 4.468136 3.629331 57.410331 57.406406 57.415802 57.406160 57.408168 57.404993 57.404269 57.403109 57.399883 57.382275 57.397852 57.401108 57.394256 57.395216 57.399957 57.382419 57.411321 57.393695 105.851034 7.668483604509D+02 PT2576.900S Sat Jan 6 06:58:43 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O 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 -0.442088 -0.067234 -0.121526 -0.604378 -0.590594 0.421961 0.404380 0.408493 0.412104 -0.449703 -0.774016 -0.503418 -0.505758 -0.500770 -0.507102 -0.241304 -0.242762 -0.242251 -0.242280 0.265791 0.238454 0.273971 0.243481 0.206419 0.223527 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13236 0.85949 0.94415 0.91884 1.15029 1.21283 1.07066 0.39033 0.41413 0.36431 1.17436 0.81401 0.72568 0.57200 0.89309 0.86515 0.84778 0.09977 0.08881 0.01203 1.17439 0.81407 0.72241 0.58725 0.89841 0.83053 0.86194 0.11311 0.03251 0.07331 1.17426 0.81384 0.71237 0.75982 0.86330 0.86201 0.92229 0.11312 0.07443 0.29054 1.17428 0.81385 0.71292 0.74972 0.86776 0.86490 0.90782 0.12945 0.15392 0.20952 1.17437 0.81374 0.75301 0.39985 0.88449 0.80010 0.90650 -0.05425 0.09577 -0.17935 1.17437 0.81378 0.75235 0.39924 0.87113 0.82598 0.89572 -0.00734 0.06256 -0.16983 1.17436 0.81378 0.75245 0.39385 0.89073 0.81096 0.89240 -0.06341 0.09872 -0.15878 1.17437 0.81374 0.75247 0.40011 0.86180 0.84059 0.88963 -0.00394 0.02869 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AuxInfo=1/0/N:11,18,19,16,17,14,15,12,13,10,3,8,9,6,7,2,5,4,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:37OCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5s6;s5s7;s1s2;s3;s6;s7;s8;s9;s12;s13;s14s16;s15s17;s2;s3;s4;s5;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000228910 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1919999999999 0 1 AuxInfo=1/0/N:11,18,19,16,17,14,15,12,13,10,3,8,9,6,7,2,5,4,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:37OCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5s6;s5s7;s1s2;s3;s6;s7;s8;s9;s12;s13;s14s16;s15s17;s2;s3;s4;s5;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11253.inp" -scrdir="/scratch/" chk=000228910-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 000228910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000315 0.000073 0.014815 0.004260 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.666804e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1415.4912347862 226 528 226 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1919999999999 AuxInfo=1/0/N:11,18,19,16,17,14,15,12,13,10,3,8,9,6,7,2,5,4,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:37OCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5s6;s5s7;s1s2;s3;s6;s7;s8;s9;s12;s13;s14s16;s15s17;s2;s3;s4;s5;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420617 0.000000 3.832754 1.572277 0.000000 2.945378 1.580813 2.580636 0.000000 4.859118 2.566954 1.586339 2.620877 0.000000 4.264451 2.472824 2.927631 1.526392 2.460036 0.000000 3.720104 2.504081 2.896604 1.525605 2.460154 2.463252 0.000000 5.125745 2.884362 2.511429 2.462447 1.526082 1.422567 2.848741 0.000000 4.690618 2.919602 2.485016 2.462183 1.526431 2.841414 1.422695 2.464519 0.000000 1.475460 1.532342 2.561649 2.579625 3.732893 3.860742 3.087384 4.340484 3.679686 0.000000 4.696068 2.586683 1.542652 3.766856 2.597962 3.710162 4.366507 3.112908 3.882058 3.546622 0.000000 5.010849 3.609765 4.227702 2.621394 3.783177 1.407685 3.653138 2.453940 4.165633 4.932827 4.748513 0.000000 4.120512 3.650795 4.188296 2.620846 3.783569 3.652883 1.407965 4.174798 2.454247 3.778840 5.699573 4.612811 0.000000 6.424243 4.176159 3.654558 3.785545 2.621802 2.455019 4.174543 1.407592 3.653432 5.674190 3.797478 2.842064 5.424278 0.000000 5.769800 4.222547 3.621499 3.785396 2.622238 4.164679 2.455384 3.652805 1.407719 4.721390 4.949372 5.410425 2.842566 4.610952 0.000000 6.338232 4.709063 4.993431 3.891326 4.340514 2.440742 4.760307 2.822030 4.961661 6.143850 5.223648 1.417860 5.769358 2.455167 6.097597 0.000000 5.321037 4.760215 4.949204 3.890764 4.340944 4.755488 2.440954 4.968656 2.822235 4.802423 6.476714 5.762494 1.417865 6.109234 2.455603 6.771504 0.000000 6.944378 4.937227 4.763634 4.342612 3.891251 2.823732 4.969347 2.440457 4.756842 6.455072 4.821748 2.456071 6.110700 1.417727 5.761509 1.414439 6.921168 0.000000 6.036103 4.990320 4.721809 4.341996 3.891584 4.960630 2.823768 4.759890 2.440415 5.201355 6.162538 6.098081 2.456082 5.767433 1.417875 6.913273 1.414499 6.770629 0.000000 2.595731 1.106846 2.201400 2.177895 3.247118 2.639495 3.444629 3.175704 3.879319 2.143547 2.564492 3.441797 4.585545 4.252925 5.232920 4.457581 5.780041 4.794083 6.047802 0.000000 3.980240 2.197800 1.109831 3.241605 2.173208 3.874962 3.161337 3.444364 2.627134 2.530073 2.166946 5.228829 4.236237 4.587572 3.430812 6.045826 4.777086 5.781521 4.444253 2.990342 0.000000 2.552229 2.212159 3.537572 1.101523 3.722390 2.206223 2.201983 3.425663 3.423111 2.776556 4.630759 2.801391 2.795407 4.644097 4.640758 4.206326 4.200465 4.952283 4.947203 2.535526 4.129223 0.000000 5.841224 3.534335 2.224877 3.725199 1.104474 3.421313 3.421360 2.200256 2.200220 4.606187 2.798643 4.637760 4.638030 2.791788 2.791696 4.943191 4.943412 4.196827 4.196866 4.145638 2.545956 4.826677 0.000000 2.135686 2.173867 2.763581 3.541730 4.203796 4.644328 4.054025 4.931685 4.392466 1.111788 3.353579 5.713787 4.800490 6.176767 5.362859 6.822685 5.706088 7.021250 5.950491 2.498721 2.543283 3.809539 4.908430 0.000000 2.138088 2.179463 2.836746 2.819554 3.729985 4.212385 2.738567 4.580266 3.285035 1.111005 4.087517 5.399557 3.158934 5.967753 4.069752 6.622022 3.970001 6.860928 4.363568 3.074071 2.479170 3.090030 4.540984 1.807661 0.000000 5.679796 3.553451 2.200917 4.630361 2.869360 4.474856 4.980821 3.580387 4.205196 4.419198 1.106488 5.536594 6.294685 4.033934 5.038161 5.840211 6.881169 5.192162 6.345780 3.658902 2.494238 5.578410 2.624598 4.146866 4.789940 0.000000 5.021221 2.874168 2.194429 3.787196 2.847159 3.343244 4.625472 2.784229 4.247100 4.100368 1.105102 4.125167 6.013277 3.192309 5.426143 4.409716 6.899822 4.006924 6.653542 2.537404 3.094689 4.592850 3.111075 4.053409 4.760890 1.789940 0.000000 4.452814 2.816023 2.196007 4.253447 3.563749 4.428578 4.974239 4.078599 4.677404 3.392798 1.106204 5.393441 6.221765 4.812363 5.743004 5.970042 7.062038 5.718331 6.857630 2.592593 2.543104 4.949211 3.832932 2.892793 4.083920 1.786852 1.787014 0.000000 4.813296 3.953337 4.890361 2.881607 4.635834 2.175956 4.010499 3.448791 4.817730 5.058974 5.475201 1.096311 4.738420 3.938372 6.056383 2.186836 5.994859 3.450440 6.558960 3.706130 5.836563 2.620025 5.577499 5.900085 5.564179 6.363592 4.893607 5.971972 0.000000 3.872428 3.986980 4.853161 2.880388 4.635674 4.012415 2.175717 4.827390 3.448773 3.936862 6.313782 4.742197 1.096277 6.071589 3.938841 6.005962 2.187296 6.574786 3.450742 4.782704 4.963502 2.612873 5.577349 5.014839 3.428459 7.029448 6.560679 6.724337 4.610791 0.000000 7.198417 4.842940 3.990566 4.639442 2.884350 3.450522 4.829000 2.177176 4.014939 6.288125 3.949004 3.938745 6.073261 1.096681 4.742178 3.449538 6.575057 2.186102 6.005801 4.980649 4.788284 5.583703 2.611124 6.677107 6.512841 3.877258 3.444999 5.017745 5.035051 6.835952 0.000000 6.626359 4.887586 3.966054 4.639645 2.885325 4.817033 3.451010 4.010285 2.177583 5.450485 5.073105 6.055566 3.939206 4.735510 1.096640 6.556946 3.449793 5.992142 2.186106 5.844398 3.703041 5.581174 2.611573 5.940760 4.840339 4.920551 5.583159 5.924228 6.817726 5.035480 4.609478 0.000000 7.066557 5.647024 6.040219 4.795088 5.435868 3.434254 5.711733 3.917992 6.009914 7.031292 6.199587 2.182146 6.615350 3.446466 7.122271 1.095979 7.640791 2.177933 7.864389 5.292275 7.103408 4.933913 6.027346 7.715941 7.555042 6.832228 5.319596 6.881226 2.518220 6.735082 4.352775 7.597453 0.000000 5.928157 5.700153 5.994444 4.794827 5.436387 5.707298 3.434717 6.017585 3.918262 5.578792 7.530946 6.608720 2.182464 7.135314 3.446761 7.641716 1.096054 7.873859 2.177833 6.700114 5.773127 4.928067 6.027588 6.487083 4.694985 7.949152 7.963503 8.067991 6.723532 2.519377 7.617528 4.352760 8.445318 0.000000 8.011958 5.982017 5.701890 5.437992 4.795607 3.919689 6.018615 3.434223 5.708940 7.508668 5.593168 3.447363 7.137353 2.182379 6.608028 2.178272 7.874519 1.095978 7.641278 5.789626 6.702223 6.036613 4.924076 8.025004 7.923372 5.832353 4.721581 6.491456 4.353868 7.617874 2.517391 6.720645 2.504852 8.814696 0.000000 7.037054 6.038338 5.660109 5.437407 4.796006 6.008226 3.919756 5.710664 3.434193 6.179577 7.048423 7.121665 3.447362 6.612151 2.182398 7.862920 2.178274 7.638244 1.096016 7.106002 5.281368 6.031425 4.924162 6.864720 5.277233 7.116640 7.583038 7.749227 7.598690 4.354270 6.733624 2.517168 8.800898 2.504508 8.443051 0.000000 0.989329 3.292009 4.572543 3.837252 5.648934 5.218177 4.398257 6.044639 5.361278 2.031165 5.431089 5.973858 4.575216 7.367928 6.302143 7.316015 5.653031 7.923948 6.427164 3.515143 4.526058 3.408482 6.587106 2.416995 2.404185 6.359428 5.859287 5.078778 5.727347 4.242592 8.109969 7.161778 8.030994 6.131518 8.994492 7.358807 0.000000 C18H18O 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 0 232.1919999999999 AuxInfo=1/0/N:11,18,19,16,17,14,15,12,13,10,3,8,9,6,7,2,5,4,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:37OCCCCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s5s6;s5s7;s1s2;s3;s6;s7;s8;s9;s12;s13;s14s16;s15s17;s2;s3;s4;s5;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4952683 0.3564595 0.2980452 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= 11325 NPrTT= 57744 LenC2= 10580 LenP2D= 35289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.19D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 221 222 222 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -770.613056703978 -770.707650446081 -0.094593742103 -770.888690768748 -0.181040322667 -770.895263942760 -0.006573174011 -770.902051153285 -0.006787210525 -770.903047225725 -0.000996072441 -770.903095010543 -0.000047784818 -770.903100594820 -0.000005584277 -770.903237467396 -0.000136872575 -770.903237905251 -0.000000437856 -770.903237899345 0.000000005907 -770.903238402531 -0.000000503187 -770.903238414767 -0.000000012236 -770.903238415354 -0.000000000586 -770.903238415528 -0.000000000175 -770.903238415535 -0.000000000007 -770.903238416 16 7.668484583859e+02 -4.623269509668e+03 1.670026578080e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859011. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.49D+02 9.89D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 6.13D+01 1.12D+00. 111 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 2.55D-01 3.96D-02. 111 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 5.70D-05 8.45D-04. 69 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.86D-08 1.25D-05. 5 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.12D-12 1.13D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.49D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 521 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.338 5.444 158.563 2.497 -14.291 175.379 376.042 9.916 267.836 10.825 -60.541 365.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3570.100S Sat Jan 6 07:13:46 2018 -18.75748 -9.94043 -9.91061 -9.90896 -9.90415 -9.90404 -9.90294 -9.90280 -9.90276 -9.90214 -9.90008 -9.89962 -9.89951 -9.89852 -9.89819 -9.89818 -9.89804 -9.89703 -9.88174 -0.92201 -0.80986 -0.76549 -0.74307 -0.70595 -0.69257 -0.66757 -0.66241 -0.65552 -0.61683 -0.59812 -0.54956 -0.53426 -0.53256 -0.52996 -0.51920 -0.47449 -0.45736 -0.45281 -0.44048 -0.42575 -0.40641 -0.40113 -0.39286 -0.38816 -0.38685 -0.37244 -0.36769 -0.36005 -0.34968 -0.34474 -0.34225 -0.33093 -0.32402 -0.31088 -0.30895 -0.30551 -0.29167 -0.28899 -0.28337 -0.27854 -0.26562 -0.26029 -0.21751 -0.21634 -0.21496 -0.21424 -0.20071 -0.03708 -0.03579 -0.02134 -0.01825 0.03811 0.09055 0.09261 0.09514 0.10206 0.10663 0.11441 0.11538 0.11751 0.12195 0.12757 0.13495 0.13702 0.13912 0.14417 0.14999 0.15679 0.15806 0.16252 0.16401 0.17424 0.18001 0.18949 0.19927 0.20192 0.20852 0.21148 0.21987 0.22807 0.23040 0.23603 0.25017 0.25632 0.26097 0.27307 0.28418 0.28871 0.29234 0.29662 0.30020 0.30686 0.32023 0.32358 0.32825 0.33254 0.34006 0.35564 0.35822 0.36394 0.37048 0.37428 0.37595 0.37846 0.37893 0.38466 0.40169 0.40545 0.40941 0.41402 0.42027 0.42314 0.43034 0.44548 0.45532 0.45716 0.46486 0.47294 0.48354 0.48988 0.49945 0.50678 0.51885 0.52218 0.52824 0.54707 0.55372 0.55959 0.56772 0.59835 0.60169 0.60931 0.62297 0.62850 0.63798 0.64660 0.65449 0.66038 0.68376 0.68822 0.70444 0.71502 0.73464 0.76524 0.77105 0.78028 0.78648 0.80511 0.85652 0.86530 0.88354 0.91766 0.93093 0.93268 0.93764 0.94041 0.94640 0.95357 0.97912 1.01448 1.03452 1.03936 1.04933 1.07061 1.07190 1.10822 1.12471 1.13279 1.13472 1.13620 1.14791 1.15263 1.19422 1.21436 1.22152 1.27449 1.30251 1.31313 1.32554 1.33440 1.34688 1.39226 1.41579 1.49739 1.49838 1.68511 1.70544 22.30502 22.41771 22.50534 22.55325 22.57089 22.58559 22.60275 22.60588 22.66275 22.68149 22.69023 22.71352 22.71930 22.72068 22.72429 22.77565 22.81692 22.82589 41.49131 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O 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 -0.457419 -0.092735 -0.108229 -0.585761 -0.583787 0.405494 0.381970 0.394634 0.395012 -0.425231 -0.757422 -0.484536 -0.480354 -0.481142 -0.486865 -0.238293 -0.239579 -0.239549 -0.239398 0.262043 0.234848 0.282823 0.241241 0.202016 0.217321 0.211296 0.241416 0.216628 0.246770 0.247836 0.240574 0.243155 0.222631 0.222954 0.222598 0.222412 0.344628 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 O C C C C C C C C C C C C C C C C C C -0.112791 0.169308 0.126619 -0.302938 -0.342545 0.405494 0.381970 0.394634 0.395012 -0.005895 -0.088082 -0.237766 -0.232518 -0.240568 -0.243710 -0.015662 -0.016625 -0.016951 -0.016986 0.00000 -5.33396565e-01 3.75259903e-01 5.56297044e-01 2.19337773e+02 5.44424444e+00 1.58562899e+02 2.49742077e+00 -1.42914026e+01 1.75378629e+02 -4.9614 -0.0004 -0.0002 0.0003 6.4168 14.8830 52.2638 65.2943 98.4723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.2152 65.2858 98.4631 113.7397 141.8370 152.2626 180.0414 224.5343 237.1660 256.6907 275.9077 286.6844 347.9978 354.7255 369.5425 383.9397 441.3545 459.0494 476.2655 492.4583 511.5693 553.6757 598.3484 612.7417 626.8137 643.5405 698.2328 754.3808 755.6564 763.0679 778.9136 783.9715 800.9325 820.2574 862.3536 864.2542 883.0636 893.2720 915.8647 938.8443 943.6099 955.8445 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