Gaussian 09 GINC-KIMIK2022 CBGUSER 000268912 EM64L-G09RevD.01 28-Feb-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 208.17059999999992 0 1 AuxInfo=1/0/N:17,16,8,9,15,14,6,7,13,11,12,10,2,4,5,3,1/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:35OCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s4;s6;s7s8;s3;s5;s10;s11s12;s10;s12;s14;s15s16;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24323.inp" -scrdir="/scratch/" chk=000268912.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 000268912 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 16 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 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 4 5 3 4 6 18 5 10 19 7 20 11 21 8 22 23 9 24 25 9 26 27 28 29 12 14 13 30 13 15 31 16 32 17 33 17 34 35 1.4595 1.4493 1.5618 1.5494 1.5361 1.1138 1.555 1.5065 1.1193 1.5269 1.1158 1.5033 1.113 1.5318 1.1056 1.1094 1.5306 1.112 1.1077 1.5324 1.1061 1.1059 1.1087 1.1056 1.4095 1.4046 1.3373 1.0901 1.4663 1.4064 1.0908 1.3951 1.089 1.3944 1.089 1.4 1.0885 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 4 4 6 2 2 2 5 5 10 1 1 1 2 2 7 1 1 1 3 3 11 2 2 2 8 8 22 4 4 4 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 3 3 12 5 5 13 10 10 13 11 11 12 10 10 16 12 12 17 14 14 17 15 15 16 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 4 6 18 6 18 18 5 10 19 10 19 19 2 7 20 7 20 20 3 11 21 11 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 12 14 14 13 30 30 13 15 15 12 31 31 16 32 32 17 33 33 17 34 34 16 35 35 108.086 103.7804 110.6003 110.542 114.6606 108.5574 108.6153 105.1621 111.6993 109.5601 115.654 107.3128 107.2941 105.2522 106.3315 105.8582 119.298 109.3575 109.8062 106.5742 107.7461 103.3681 115.9354 111.8536 110.4256 111.9421 109.5797 109.9174 110.2879 108.7789 106.1671 114.6247 107.925 108.7402 109.3811 109.6445 106.1771 109.5899 110.514 110.002 110.3684 110.2248 106.0947 110.9889 109.4764 109.8532 109.77 110.4496 106.1848 121.8307 118.7947 119.3737 123.284 114.034 122.6747 120.1009 119.6748 120.2232 121.845 121.5821 116.572 120.5322 119.7532 119.7146 120.4195 119.7294 119.851 120.0739 119.9782 119.9478 119.9256 120.0732 120.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 5 5 5 4 4 4 4 4 4 6 6 6 18 18 18 3 3 3 6 6 6 18 18 18 3 3 3 4 4 4 18 18 18 2 2 2 10 10 10 19 19 19 2 2 5 5 19 19 1 1 1 2 2 2 20 20 20 1 1 3 3 21 21 2 2 2 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 3 3 14 14 3 3 12 12 5 5 30 30 10 10 15 15 10 10 13 13 10 10 32 32 12 12 33 33 14 14 34 34 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 7 20 3 11 21 5 10 19 5 10 19 5 10 19 1 7 20 1 7 20 1 7 20 8 22 23 8 22 23 8 22 23 1 11 21 1 11 21 1 11 21 12 14 12 14 12 14 9 24 25 9 24 25 9 24 25 13 30 13 30 13 30 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 13 15 13 15 16 32 16 32 12 31 12 31 11 31 11 31 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35 -35.0056 -162.4824 80.7551 27.8275 -97.2275 145.8565 -10.7952 115.4038 -125.85 112.6503 -121.1506 -2.4044 -127.0167 -0.8176 117.9285 27.3593 146.5169 -85.9691 -93.3868 25.7707 153.2848 144.969 -95.8734 31.6406 -158.5809 78.7323 -37.5764 -41.6713 -164.3581 79.3332 79.9413 -42.7455 -159.0542 -9.4544 110.4379 -121.743 -133.1725 -13.2802 114.5389 107.1482 -132.9594 -5.1403 -111.9768 68.3529 8.2484 -171.4219 127.9379 -51.7324 90.4521 -31.6845 -146.4533 -28.1521 -150.2887 94.9425 -155.4575 82.4059 -32.3629 129.6397 -49.3966 10.385 -168.6513 -118.1366 62.8272 61.1129 -60.7314 -177.5518 -176.6037 61.552 -55.2684 -60.5482 177.6074 60.7871 46.2617 -75.0671 168.6993 167.6035 46.2748 -69.9588 -76.3455 162.3257 46.0921 -63.3198 57.8365 174.5893 58.6118 179.768 -63.4792 175.4793 -63.3644 53.3884 0.8711 -179.5073 -179.4605 0.1612 179.5551 -0.4384 -0.1235 179.8831 -1.1589 179.2089 177.7955 -1.8368 -4.9348 174.7149 175.4457 -4.9047 -0.0742 179.8932 179.5471 -0.4856 -0.003 -179.9135 179.9905 0.0799 -0.0528 179.9367 179.9798 -0.0306 0.0917 -179.8978 -179.9977 0.0127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8929 LenP2D= 30043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.93D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00408 0.00615 0.00674 0.01180 0.01333 0.01561 0.01715 0.01822 0.01852 0.02051 0.02074 0.02089 0.02119 0.02121 0.02130 0.02198 0.02291 0.03035 0.03475 0.03670 0.04089 0.04147 0.04302 0.04448 0.04820 0.04830 0.05023 0.05125 0.05205 0.05513 0.05744 0.06011 0.06125 0.06511 0.07782 0.07929 0.08052 0.08206 0.08413 0.08492 0.08741 0.09732 0.11193 0.11815 0.12088 0.15002 0.15307 0.15973 0.16001 0.16001 0.16002 0.16055 0.16929 0.18360 0.19679 0.20950 0.21991 0.22618 0.23218 0.23880 0.24525 0.25688 0.26960 0.27088 0.28178 0.28892 0.29488 0.30088 0.30780 0.31629 0.31781 0.31958 0.32190 0.32336 0.32418 0.32712 0.32736 0.32857 0.32996 0.33028 0.33062 0.33087 0.33902 0.34728 0.34818 0.34931 0.34954 0.34996 0.35029 0.35631 0.36270 0.39708 0.41443 0.44010 0.45339 0.45733 0.46586 0.56018 RFO step: Lambda=-1.17475845D-07. 1 2 3 0.00210991 0.00000206 0.00000000 0.00002643 0.00002640 0.00002640 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 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 D121 D122 2.80923 2.84687 2.97501 2.92369 2.92754 2.08977 2.97428 2.89255 2.09271 2.90231 2.10226 2.85604 2.08995 2.91996 2.09430 2.09476 2.92077 2.09041 2.09636 2.92198 2.09851 2.09204 2.09240 2.09170 2.69507 2.67365 2.57313 2.07164 2.77865 2.68593 2.07499 2.67098 2.07396 2.66318 2.07328 2.67361 2.07047 2.07019 1.84924 1.78299 1.94565 1.93667 1.95337 1.92722 1.91507 1.80135 1.97338 1.88666 2.02933 1.89594 1.87218 1.79764 1.90381 1.89749 2.02822 1.91516 1.91507 1.86279 1.88804 1.81798 2.02507 1.93540 1.92132 1.95997 1.90702 1.90272 1.93441 1.89034 1.86673 1.97674 1.89401 1.87886 1.93359 1.91064 1.86597 1.92040 1.91736 1.92007 1.91341 1.92656 1.86532 1.93471 1.90619 1.91345 1.90351 1.93189 1.87287 2.12596 2.08473 2.07229 2.15337 2.01995 2.10897 2.09176 2.08818 2.10323 2.13976 2.09494 2.04847 2.11888 2.08144 2.08284 2.11189 2.07668 2.09462 2.09008 2.09466 2.09843 2.08499 2.09890 2.09929 -0.70049 -2.86498 1.33040 0.36491 -1.82578 2.41355 -0.51600 1.69097 -2.52236 1.57279 -2.50342 -0.43357 -2.57017 -0.36319 1.70666 0.75325 2.83331 -1.26501 -1.33012 0.74995 2.93481 2.81416 -1.38896 0.79590 -2.86184 1.26757 -0.76690 -0.87703 -3.03081 1.21791 1.26878 -0.88500 -2.91947 0.10801 2.21316 -1.86145 -2.06282 0.04233 2.25091 2.10769 -2.07035 0.13823 -2.10016 1.06396 -0.02050 -3.13956 2.10479 -1.01428 1.25069 -0.90408 -2.91774 -0.77070 -2.92547 1.34405 -2.95561 1.17280 -0.84086 2.03796 -1.05850 -0.05356 3.13316 -2.26919 0.91753 1.03292 -1.07522 -3.12401 -3.11190 1.06315 -0.98564 -1.06919 3.10586 1.05707 0.89778 -1.19994 3.03576 3.03065 0.93293 -1.11456 -1.19896 2.98650 0.93902 -1.02956 1.06975 3.12640 1.08095 -3.10293 -1.04628 3.13123 -1.05265 1.00400 0.00404 -3.13168 3.12326 -0.01246 3.12811 -0.00509 0.00835 -3.12485 0.03903 -3.10766 3.13327 -0.01342 -0.01225 3.13431 3.12342 -0.01321 0.00763 -3.13688 -3.12805 0.01063 0.00087 -3.13597 3.13406 -0.00277 0.00167 3.13849 -3.13698 -0.00016 -0.00592 3.14044 3.13090 -0.00593 0.00003 0.00000 0.00000 0.00007 -0.00002 0.00001 0.00005 -0.00003 0.00000 -0.00003 0.00000 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00006 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 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-0.00102 0.00038 0.00044 0.00031 0.00037 0.00044 0.00030 0.00014 0.00021 0.00008 0.00020 0.00051 0.00042 -0.00002 0.00030 0.00021 -0.00017 0.00015 0.00006 0.00233 0.00255 0.00251 0.00274 0.00297 0.00293 0.00239 0.00261 0.00257 -0.00157 -0.00158 -0.00193 -0.00194 -0.00181 -0.00182 -0.00057 -0.00079 -0.00066 -0.00059 -0.00082 -0.00068 -0.00040 -0.00062 -0.00048 -0.00191 -0.00159 -0.00210 -0.00178 -0.00183 -0.00151 -0.00023 0.00014 0.00013 -0.00022 0.00014 0.00014 -0.00041 -0.00005 -0.00006 0.00022 -0.00010 -0.00002 0.00045 0.00012 0.00021 0.00030 -0.00003 0.00006 0.00026 0.00043 0.00035 -0.00002 0.00016 0.00008 0.00015 0.00032 0.00024 -0.00020 -0.00026 -0.00019 -0.00025 0.00026 0.00042 0.00025 0.00041 -0.00007 0.00006 -0.00040 -0.00026 0.00132 0.00119 0.00139 0.00125 0.00006 -0.00005 0.00000 -0.00011 -0.00005 -0.00016 -0.00021 -0.00032 0.00014 0.00028 0.00025 0.00039 -0.00015 -0.00028 -0.00004 -0.00017 2.80926 2.84701 2.97489 2.92398 2.92736 2.08982 2.97441 2.89243 2.09272 2.90219 2.10226 2.85573 2.09001 2.91996 2.09428 2.09476 2.92076 2.09042 2.09640 2.92193 2.09854 2.09198 2.09236 2.09176 2.69526 2.67356 2.57320 2.07163 2.77857 2.68590 2.07498 2.67106 2.07393 2.66325 2.07327 2.67353 2.07047 2.07019 1.84949 1.78277 1.94578 1.93668 1.95332 1.92692 1.91544 1.80123 1.97311 1.88681 2.02935 1.89582 1.87251 1.79772 1.90393 1.89753 2.02795 1.91512 1.91516 1.86284 1.88814 1.81793 2.02513 1.93508 1.92146 1.96001 1.90721 1.90278 1.93403 1.89046 1.86669 1.97685 1.89409 1.87880 1.93366 1.91055 1.86585 1.92063 1.91719 1.91991 1.91309 1.92681 1.86549 1.93454 1.90624 1.91355 1.90383 1.93174 1.87272 2.12579 2.08498 2.07220 2.15323 2.02025 2.10880 2.09179 2.08819 2.10318 2.13985 2.09481 2.04852 2.11893 2.08154 2.08268 2.11193 2.07662 2.09463 2.09013 2.09457 2.09848 2.08493 2.09893 2.09932 -0.69938 -2.86367 1.33152 0.36278 -1.82810 2.41105 -0.51761 1.68915 -2.52383 1.57106 -2.50537 -0.43516 -2.57132 -0.36456 1.70564 0.75362 2.83376 -1.26470 -1.32975 0.75038 2.93512 2.81430 -1.38875 0.79598 -2.86164 1.26808 -0.76647 -0.87705 -3.03052 1.21812 1.26861 -0.88486 -2.91941 0.11034 2.21571 -1.85893 -2.06007 0.04529 2.25384 2.11008 -2.06774 0.14080 -2.10173 1.06238 -0.02243 -3.14150 2.10297 -1.01611 1.25012 -0.90487 -2.91840 -0.77130 -2.92629 1.34337 -2.95601 1.17218 -0.84135 2.03605 -1.06009 -0.05566 3.13138 -2.27102 0.91602 1.03269 -1.07508 -3.12388 -3.11212 1.06329 -0.98550 -1.06961 3.10580 1.05701 0.89800 -1.20004 3.03575 3.03110 0.93305 -1.11434 -1.19867 2.98647 0.93908 -1.02930 1.07018 3.12675 1.08093 -3.10277 -1.04620 3.13137 -1.05233 1.00424 0.00383 -3.13195 3.12307 -0.01271 3.12837 -0.00467 0.00860 -3.12444 0.03895 -3.10760 3.13288 -0.01367 -0.01092 3.13550 3.12480 -0.01196 0.00769 -3.13692 -3.12805 0.01052 0.00082 -3.13612 3.13385 -0.00309 0.00181 3.13877 -3.13673 0.00023 -0.00607 3.14016 3.13086 -0.00610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.008491 0.002110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.491747e-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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 4 5 3 4 6 18 5 10 19 7 20 11 21 8 22 23 9 24 25 9 26 27 28 29 12 14 13 30 13 15 31 16 32 17 33 17 34 35 1.4866 1.5065 1.5743 1.5471 1.5492 1.1059 1.5739 1.5307 1.1074 1.5358 1.1125 1.5114 1.106 1.5452 1.1083 1.1085 1.5456 1.1062 1.1093 1.5462 1.1105 1.1071 1.1073 1.1069 1.4262 1.4148 1.3616 1.0963 1.4704 1.4213 1.098 1.4134 1.0975 1.4093 1.0971 1.4148 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 3 3 3 4 4 6 2 2 2 5 5 10 1 1 1 2 2 7 1 1 1 3 3 11 2 2 2 8 8 22 4 4 4 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 3 3 12 5 5 13 10 10 13 11 11 12 10 10 16 12 12 17 14 14 17 15 15 16 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 4 6 18 6 18 18 5 10 19 10 19 19 2 7 20 7 20 20 3 11 21 11 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 12 14 14 13 30 30 13 15 15 12 31 31 16 32 32 17 33 33 17 34 34 16 35 35 105.9539 102.1577 111.4777 110.9629 111.9201 110.4214 109.7257 103.2095 113.0664 108.0979 116.272 108.6295 107.2681 102.997 109.0801 108.7181 116.2083 109.7306 109.7256 106.7299 108.1765 104.1623 116.0278 110.8905 110.0835 112.298 109.2642 109.0177 110.8334 108.3085 106.9559 113.2591 108.519 107.651 110.7863 109.4717 106.9121 110.031 109.8566 110.012 109.6304 110.3837 106.875 110.8505 109.2164 109.6326 109.063 110.6894 107.3075 121.8083 119.4461 118.7333 123.3791 115.7346 120.8352 119.8492 119.644 120.5059 122.5992 120.0313 117.3689 121.4026 119.2575 119.3381 121.0023 118.9848 120.0127 119.7529 120.0151 120.2314 119.461 120.2582 120.2803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 5 5 5 4 4 4 4 4 4 6 6 6 18 18 18 3 3 3 6 6 6 18 18 18 3 3 3 4 4 4 18 18 18 2 2 2 10 10 10 19 19 19 2 2 5 5 19 19 1 1 1 2 2 2 20 20 20 1 1 3 3 21 21 2 2 2 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 3 3 14 14 3 3 12 12 5 5 30 30 10 10 15 15 10 10 13 13 10 10 32 32 12 12 33 33 14 14 34 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 4 4 4 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 7 20 3 11 21 5 10 19 5 10 19 5 10 19 1 7 20 1 7 20 1 7 20 8 22 23 8 22 23 8 22 23 1 11 21 1 11 21 1 11 21 12 14 12 14 12 14 9 24 25 9 24 25 9 24 25 13 30 13 30 13 30 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 13 15 13 15 16 32 16 32 12 31 12 31 11 31 11 31 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 -40.135 -164.1515 76.2263 20.9081 -104.6098 138.2864 -29.5648 96.8855 -144.5204 90.1142 -143.4355 -24.8415 -147.2597 -20.8094 97.7846 43.1579 162.3369 -72.4795 -76.2102 42.9689 168.1524 161.2393 -79.5816 45.6019 -163.9712 72.6261 -43.94 -50.25 -173.6527 69.7811 72.6957 -50.7069 -167.2731 6.1886 126.8045 -106.653 -118.1908 2.4251 128.9676 120.7617 -118.6223 7.9201 -120.3301 60.9605 -1.1744 -179.8838 120.5953 -58.1141 71.6594 -51.8 -167.1744 -44.1579 -167.6173 77.0083 -169.344 67.1966 -48.1778 116.7665 -60.6477 -3.0687 179.5171 -130.015 52.5707 59.1818 -61.6055 -178.9924 -178.2987 60.914 -56.4729 -61.2603 177.9524 60.5655 51.4389 -68.7515 173.9363 173.6433 53.4529 -63.8593 -68.6956 171.1141 53.8019 -58.9893 61.2924 179.1296 61.9338 -177.7845 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 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AuxInfo=1/0/N:17,16,8,9,15,14,6,7,13,11,12,10,2,4,5,3,1/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:35OCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s4;s6;s7s8;s3;s5;s10;s11s12;s10;s12;s14;s15s16;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374470 0.000000 2.472218 1.574309 0.000000 1.486579 1.547149 2.428590 0.000000 1.506498 2.467410 1.573922 2.389683 0.000000 3.036760 1.549188 2.581546 2.565772 3.269688 0.000000 2.461985 2.617490 3.853150 1.535834 3.744700 2.987833 0.000000 3.679610 2.569834 3.945917 2.973262 4.411510 1.545174 2.545791 0.000000 3.108495 3.020065 4.323272 2.573414 4.288105 2.532824 1.545606 1.546247 0.000000 3.611947 2.590305 1.530673 3.321265 2.636842 3.851914 4.794788 5.127637 5.536853 0.000000 2.444222 3.664835 2.617065 3.291798 1.511351 4.716149 4.660186 5.793275 5.500275 2.915247 0.000000 4.008454 3.707449 2.584213 3.955693 2.985831 5.068407 5.456390 6.272035 6.421529 1.426172 2.484652 0.000000 3.501818 4.108149 2.964915 3.911876 2.530354 5.388368 5.364364 6.520333 6.367995 2.506692 1.361643 1.470397 0.000000 4.791911 3.156935 2.544406 4.202173 3.940915 4.237111 5.509146 5.447792 6.146424 1.414834 4.328670 2.444539 3.792720 0.000000 5.375039 4.880854 3.879626 5.168328 4.406761 6.271461 6.605094 7.438768 7.651289 2.461580 3.766052 1.421335 2.510790 2.809385 0.000000 5.982597 4.481948 3.857444 5.362661 5.103043 5.623584 6.651405 6.760811 7.423287 2.466468 5.172355 2.837268 4.307583 1.413423 2.439083 0.000000 6.227320 5.202745 4.383062 5.771748 5.292548 6.511224 7.135446 7.656735 8.096444 2.852813 4.946885 2.463690 3.807578 2.446271 1.409294 1.414815 0.000000 3.340033 1.105861 2.224205 2.193299 3.391642 2.186177 3.045505 2.921604 3.562302 2.633246 4.379137 3.813577 4.525877 2.737260 4.740827 3.936072 4.799705 0.000000 3.210506 2.188143 1.107414 3.320335 2.194807 2.570994 4.594183 4.100158 4.738990 2.139083 3.320179 3.272576 3.710236 2.790616 4.465068 4.127819 4.814109 2.797013 0.000000 2.123423 2.189376 2.752539 1.112465 2.752915 3.516117 2.179380 3.935639 3.520570 3.128668 3.166030 3.465907 3.460068 4.010721 4.518757 4.954072 5.168915 2.445722 3.809048 0.000000 2.075565 3.121545 2.223008 3.202880 1.105954 3.453074 4.354831 4.635632 4.565933 3.425728 2.157604 3.825756 3.295690 4.639558 5.223114 5.844228 6.088595 4.136874 2.326553 3.764209 0.000000 4.010700 2.181996 2.920908 3.514469 3.938020 1.108256 4.008821 2.198605 3.505298 3.983666 5.354110 5.337515 5.877696 4.044730 6.422304 5.399478 6.457289 2.456434 2.572505 4.336864 4.044522 0.000000 2.778721 2.178974 2.686580 2.882477 2.934174 1.108497 3.358362 2.166204 2.760205 4.160842 4.444372 5.250119 5.328301 4.778594 6.560636 6.190199 6.964552 3.086294 2.498868 3.914628 2.781423 1.781445 0.000000 2.623570 3.532495 4.535845 2.159092 4.074355 3.955382 1.106195 3.510094 2.196835 5.441216 4.749493 5.872939 5.531037 6.306344 7.020444 7.388490 7.704960 4.030067 5.340115 2.542639 4.656273 5.021893 4.123931 0.000000 3.398290 2.985806 4.361492 2.150038 4.532125 3.475445 1.109347 2.857210 2.182349 5.049735 5.353624 5.732564 5.840506 5.543039 6.717783 6.561249 7.091197 3.006111 5.141133 2.406207 5.257866 4.336095 4.106623 1.779968 0.000000 4.346445 2.832399 4.345197 3.306741 5.045008 2.187786 2.803004 1.110486 2.185813 5.271338 6.332800 6.447144 6.877380 5.360291 7.471382 6.560905 7.528530 2.749337 4.581130 4.054380 5.435322 2.545238 3.090457 3.837687 2.664723 0.000000 4.505987 3.525239 4.749654 4.007803 5.178246 2.187221 3.510122 1.107059 2.192922 6.002918 6.626518 7.197677 7.429472 6.265686 8.383904 7.600313 8.566825 3.895590 4.694277 5.013120 5.203612 2.517672 2.505338 4.360477 3.848133 1.781150 0.000000 2.856955 3.389210 4.388546 2.889244 4.038712 2.771796 2.177489 2.176062 1.107251 5.756402 5.267700 6.564781 6.315374 6.532455 7.888504 7.861419 8.464368 4.177608 4.703523 3.916739 4.083644 3.779383 2.536074 2.485353 3.089593 3.095086 2.521192 0.000000 4.103196 4.036880 5.405410 3.517662 5.362971 3.502827 2.182588 2.196683 1.106878 6.561567 6.515105 7.429272 7.371136 7.100823 8.615584 8.335403 9.025082 4.425972 5.823130 4.334675 5.635444 4.363437 3.768571 2.557895 2.474788 2.533634 2.528060 1.783371 0.000000 2.770651 4.507908 3.597272 3.885835 2.219187 5.422080 5.054160 6.374487 5.866743 4.011451 1.096265 3.482502 2.141522 5.424807 4.651491 6.238958 5.917128 5.303872 4.227240 3.799786 2.531905 6.153601 5.005998 4.919390 5.842509 7.004060 7.156733 5.482501 6.819930 0.000000 4.375166 5.163591 4.062460 4.826779 3.523763 6.467288 6.203748 7.551455 7.297228 3.478884 2.134549 2.202776 1.098035 4.645274 2.708244 4.908035 4.114281 5.532684 4.782734 4.250135 4.204057 6.974209 6.388428 6.237647 6.647131 7.891844 8.476552 7.224785 8.261722 2.473143 0.000000 5.003245 2.984780 2.729654 4.302334 4.284926 3.736421 5.439387 4.903879 5.838759 2.173484 4.986174 3.439187 4.676336 1.097492 3.906823 2.173093 3.437173 2.447298 2.711231 4.333641 4.860088 3.312759 4.393209 6.363642 5.433720 4.747953 5.615174 6.281536 6.750528 6.068982 5.609704 0.000000 5.949663 5.785014 4.757428 5.870591 5.014177 7.203923 7.281300 8.340518 8.416717 3.450150 4.075751 2.176048 2.716837 3.906481 1.097133 3.435683 2.176371 5.707989 5.376875 5.132456 5.806504 7.429298 7.424934 7.562655 7.414654 8.404149 9.306273 8.604380 9.365357 4.772925 2.450705 5.003925 0.000000 6.905015 5.177179 4.722977 6.173338 6.075761 6.176360 7.356630 7.239108 8.044622 3.454358 6.243897 3.932855 5.403134 2.178881 3.434864 1.095645 2.182454 4.487780 4.869822 5.804999 6.776852 5.798928 6.832629 8.164221 7.161998 6.918789 8.017225 8.559390 8.902478 7.318388 5.986975 2.499241 4.345504 0.000000 7.278659 6.262060 5.478531 6.796334 6.357447 7.570316 8.121455 8.681733 9.125620 3.948309 5.909304 3.455381 4.686859 3.441521 2.177645 2.182855 1.095498 5.792235 5.886199 6.126723 7.149857 7.479962 8.050607 8.666589 8.007761 8.491528 9.595262 9.526597 10.026039 6.825570 4.805288 4.344123 2.510093 2.518855 0.000000 0.9558054 0.3292182 0.2765982 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= 204 204 204 204 204 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8927 LenP2D= 29960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.28D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 203 204 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -694.482424812018 -694.575680609227 -0.093255797210 -694.757547904069 -0.181867294841 -694.761555640143 -0.004007736075 -694.766622131297 -0.005066491153 -694.767012879845 -0.000390748548 -694.767031659327 -0.000018779483 -694.767039674888 -0.000008015561 -694.767025965539 0.000013709349 -694.767026372535 -0.000000406997 -694.767026294375 0.000000078160 -694.767026585544 -0.000000291169 -694.767026593896 -0.000000008352 -694.767026594047 -0.000000000151 -694.767026594147 -0.000000000100 -694.767026594169 -0.000000000023 -694.767026594 16 6.917707252437e+02 -4.026531752658e+03 1.434501111485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08121164e-01 -5.78743200e-01 3.36299392e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 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 -0.021578037 0.009443468 -0.006082559 -0.000816647 -0.006047354 0.005298060 0.002454663 0.001907375 -0.010449403 0.004214926 0.004797407 0.010276963 0.004735308 0.005786745 -0.011322837 -0.003411445 -0.003233055 -0.003175139 -0.006261673 0.003134709 0.010426569 -0.005621039 -0.005552808 -0.004689467 -0.006818934 0.000624310 -0.002380129 0.000096490 -0.001690154 -0.006233943 -0.013940642 0.009717756 -0.006963886 0.000775712 0.007752776 0.001758954 0.017511655 -0.007925506 0.005857678 -0.004641942 0.000506301 -0.000836661 0.003723934 0.002877105 0.003051692 0.004458358 -0.011065692 -0.001247077 0.010199325 -0.003253833 0.002547027 -0.001679435 0.003173838 -0.003767276 -0.000774198 -0.000793594 0.008799306 -0.001174696 -0.005132501 0.000662380 0.005280685 -0.001566947 0.001722735 0.001998999 -0.000968315 -0.000596219 -0.001265236 0.000747035 0.001099844 0.003626274 -0.002649479 0.001289125 -0.000055638 -0.001863034 -0.000230319 0.000946894 -0.000121383 0.002791310 -0.000624563 -0.000647108 -0.000970456 0.001254995 -0.001439335 -0.000936065 -0.000701370 0.000431598 0.001275714 0.000662160 0.004672725 0.000961961 0.001974209 0.003707794 0.002657783 -0.003794565 -0.002864894 -0.002770375 0.002874850 0.003931471 0.002286928 0.001614735 -0.004709702 -0.001129006 0.004755890 -0.001687718 0.001016790 0.021578037 0.005324785 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -694.777040834919 -694.777073463533 -0.000032628614 -694.777072946889 0.000000516645 -694.777073743044 -0.000000796155 -694.777073775232 -0.000000032188 -694.777073781758 -0.000000006527 -694.777073782431 -0.000000000673 -694.777073782453 -0.000000000022 -694.777073782447 0.000000000006 -694.777073782 9 6.910921877740e+02 -4.010396838897e+03 1.426873484639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 -18.747477 -9.947103 -9.936190 -9.914576 -9.913860 -9.913322 -9.906288 -9.905131 -9.905057 -9.904631 -9.903942 -9.903130 -9.900340 -9.889079 -9.888053 -9.887546 -9.883614 -0.920632 -0.787521 -0.745499 -0.733207 -0.707738 -0.673854 -0.670177 -0.652499 -0.635806 -0.566856 -0.551606 -0.547786 -0.539524 -0.522555 -0.483387 -0.463119 -0.457371 -0.436813 -0.432935 -0.414944 -0.398527 -0.393425 -0.389951 -0.386105 -0.371170 -0.364631 -0.352490 -0.341323 -0.338538 -0.331147 -0.329774 -0.319207 -0.313210 -0.302632 -0.296261 -0.281621 -0.276095 -0.268981 -0.264370 -0.256998 -0.251387 -0.219469 -0.199222 -0.188884 -0.064800 -0.039434 0.010483 0.074835 0.084949 0.089173 0.098463 0.105453 0.109137 0.111552 0.112643 0.119793 0.124971 0.130219 0.134022 0.140360 0.145646 0.149724 0.157566 0.163250 0.174509 0.176012 0.184607 0.188013 0.193217 0.206699 0.207587 0.213271 0.218062 0.224135 0.227443 0.230999 0.236658 0.243622 0.246439 0.259685 0.266421 0.271050 0.283435 0.288916 0.298932 0.304483 0.313483 0.317116 0.327922 0.335854 0.340359 0.348514 0.349683 0.359184 0.369705 0.371634 0.375640 0.380136 0.387495 0.393857 0.399176 0.401944 0.408729 0.419361 0.422402 0.426425 0.431006 0.435993 0.443942 0.461255 0.468717 0.470693 0.491710 0.494155 0.504374 0.515303 0.530825 0.535443 0.551717 0.569505 0.574655 0.594022 0.601403 0.622252 0.628363 0.649590 0.659369 0.682975 0.705086 0.717083 0.730610 0.752367 0.768648 0.783267 0.829955 0.871555 0.879381 0.890250 0.919858 0.940012 0.949978 0.963464 0.972279 0.982301 1.000283 1.003980 1.017806 1.053418 1.058325 1.062691 1.075895 1.111876 1.120165 1.131366 1.138636 1.145030 1.158647 1.164062 1.180174 1.193566 1.224920 1.234549 1.250059 1.284026 1.321571 1.379093 1.399270 1.443289 1.465705 1.482783 1.555914 1.833108 22.320074 22.473966 22.497148 22.565308 22.585348 22.585691 22.621437 22.624268 22.675744 22.679629 22.686983 22.701230 22.704763 22.728474 22.749799 22.794676 41.581352 29.117388 15.958905 15.958744 15.953950 15.953549 15.956507 15.955728 15.955428 15.954089 15.954794 15.954344 15.957077 15.955204 15.957429 15.957145 15.958255 15.958342 2.326942 1.495010 1.427376 1.537048 1.481619 1.550051 1.545805 1.640437 1.573907 1.499043 1.474397 1.404726 1.429565 1.388282 1.332578 1.401556 1.104070 1.143369 1.065561 1.198100 1.278715 1.240396 1.076439 1.302388 1.207378 1.372142 1.266717 1.149581 1.229344 1.246589 1.315836 1.295202 1.205683 1.416803 1.317341 1.351634 1.252539 1.498744 1.200869 1.406832 1.764310 1.199734 1.635125 1.879434 1.442685 1.374766 1.570946 1.509761 1.432614 1.369875 1.210489 1.123280 1.260643 1.279798 1.338795 1.264760 1.285555 1.313471 1.317309 1.333946 1.421908 1.229679 1.184746 1.121673 1.361890 1.326267 1.479326 1.577845 1.438822 1.199963 1.617197 1.231994 1.521847 1.363829 1.129203 1.198918 1.287687 1.244626 1.528724 1.458275 1.476629 1.351381 1.387665 1.334515 1.452125 1.274678 1.478663 1.518605 1.919911 1.630303 1.540282 1.600572 1.912440 1.609874 1.808393 1.587342 1.797674 1.746258 1.801757 2.000057 1.808924 1.674993 1.890808 2.297101 2.039430 2.101560 1.751502 1.995439 2.344554 2.197276 2.123747 2.329308 2.059246 2.171783 2.201135 2.102494 1.825132 2.030733 2.046069 1.947695 2.010122 1.854609 1.870767 2.208278 3.126698 2.267237 2.263657 2.314121 2.120448 1.975707 2.209262 2.277408 2.129983 1.995809 2.204948 3.000811 2.581128 2.815561 2.976898 2.907861 2.753779 2.927606 2.967775 3.012611 3.030979 3.023369 2.971646 2.990091 2.960962 2.975048 2.986422 2.758214 2.732249 2.727531 2.990748 2.790403 2.717688 2.566990 2.680139 2.760520 2.767280 3.116896 2.817075 2.759827 2.773900 2.968026 2.792774 3.050312 2.975458 3.006315 3.167334 5.169497 57.409951 57.417392 57.406943 57.408878 57.406030 57.401349 57.411251 57.409078 57.383459 57.383109 57.399352 57.393672 57.394067 57.396050 57.390825 57.382672 105.843557 6.910921877740D+02 PT2815S Thu Mar 1 00:04:45 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 O 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 -0.254092 -0.148566 -0.325357 -0.053168 -0.147060 -0.460937 -0.474148 -0.397676 -0.401148 0.341320 -0.234004 0.298311 -0.401645 -0.396666 -0.439541 -0.255377 -0.248635 0.250852 0.229370 0.212201 0.224456 0.212315 0.207180 0.231369 0.202789 0.194840 0.201522 0.205927 0.210312 0.239711 0.231819 0.243942 0.238862 0.229439 0.231484 0.00000 -9.91332 -9.90629 -9.90513 -9.90506 -9.90463 -9.90394 -9.90313 -9.90034 -9.88908 -9.88805 -9.88755 -9.88361 -0.92063 -0.78752 -0.74550 -0.73321 -0.70774 -0.67385 -0.67018 -0.65250 -0.63581 -0.56686 -0.55161 -0.54779 -0.53952 -0.52256 -0.48339 -0.46312 -0.45737 -0.43681 -0.43294 -0.41494 -0.39853 -0.39343 -0.38995 -0.38611 -0.37117 -0.36463 -0.35249 -0.34132 -0.33854 -0.33115 -0.32977 -0.31921 -0.31321 -0.30263 -0.29626 -0.28162 -0.27609 -0.26898 -0.26437 -0.25700 -0.25139 -0.21947 -0.19922 -0.18888 -0.06480 -0.03943 0.01048 0.07484 0.08495 0.08917 0.09846 0.10545 0.10914 0.11155 0.11264 0.11979 0.12497 0.13022 0.13402 0.14036 0.14565 0.14972 0.15757 0.16325 0.17451 0.17601 0.18461 0.18801 0.19322 0.20670 0.20759 0.21327 0.21806 0.22413 0.22744 0.23100 0.23666 0.24362 0.24644 0.25968 0.26642 0.27105 0.28344 0.28892 0.29893 0.30448 0.31348 0.31712 0.32792 0.33585 0.34036 0.34851 0.34968 0.35918 0.36971 0.37163 0.37564 0.38014 0.38749 0.39386 0.39918 0.40194 0.40873 0.41936 0.42240 0.42643 0.43101 0.43599 0.44394 0.46125 0.46872 0.47069 0.49171 0.49415 0.50437 0.51530 0.53082 0.53544 0.55172 0.56951 0.57466 0.59402 0.60140 0.62225 0.62836 0.64959 0.65937 0.68297 0.70509 0.71708 0.73061 0.75237 0.76865 0.78327 0.82995 0.87156 0.87938 0.89025 0.91986 0.94001 0.94998 0.96346 0.97228 0.98230 1.00028 1.00398 1.01781 1.05342 1.05832 1.06269 1.07590 1.11188 1.12017 1.13137 1.13864 1.14503 1.15865 1.16406 1.18017 1.19357 1.22492 1.23455 1.25006 1.28403 1.32157 1.37909 1.39927 1.44329 1.46571 1.48278 1.55591 1.83311 22.32007 22.47397 22.49715 22.56531 22.58535 22.58569 22.62144 22.62427 22.67574 22.67963 22.68698 22.70123 22.70476 22.72847 22.74980 22.79468 41.58135 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 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 -18.74748 -9.94710 -9.93619 -9.91458 -9.91386 -9.91332 -9.90629 -9.90513 -9.90506 -9.90463 -9.90394 -9.90313 -9.90034 -9.88908 -9.88805 -9.88755 -9.88361 -0.92063 -0.78752 -0.74550 -0.73321 -0.70774 -0.67385 -0.67018 -0.65250 -0.63581 -0.56686 -0.55161 -0.54779 -0.53952 -0.52256 -0.48339 -0.46312 -0.45737 -0.43681 -0.43294 -0.41494 -0.39853 -0.39343 -0.38995 -0.38611 -0.37117 -0.36463 -0.35249 -0.34132 -0.33854 -0.33115 -0.32977 -0.31921 -0.31321 -0.30263 -0.29626 -0.28162 -0.27609 -0.26898 -0.26437 -0.25700 -0.25139 -0.21947 -0.19922 -0.18888 -0.06480 -0.03943 0.01048 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13247 0.85925 0.94977 0.93249 1.12432 1.12723 1.13283 0.35666 0.36071 0.29223 1.17436 0.81399 0.72602 0.58579 0.85911 0.89344 0.85765 0.05895 0.16505 0.03951 1.17431 0.81392 0.71777 0.65903 0.86605 0.85406 0.90836 0.02283 0.10519 0.18717 1.17448 0.81395 0.73938 0.60532 0.92671 0.74032 0.86800 0.10636 0.05181 0.03135 1.17446 0.81394 0.74006 0.61478 0.78767 0.89176 0.86384 0.11033 0.05569 0.10491 1.17429 0.81419 0.72192 0.64474 0.86353 0.91527 0.88000 0.08466 0.18027 0.17025 1.17428 0.81420 0.72412 0.63700 0.85326 0.92466 0.88933 0.05580 0.20224 0.16939 1.17430 0.81425 0.72261 0.63060 0.87888 0.88234 0.89293 0.11552 0.14188 0.13793 1.17429 0.81428 0.72316 0.62932 0.88487 0.88536 0.88644 0.14740 0.12611 0.12545 1.17438 0.81377 0.75130 0.43128 0.88114 0.91744 0.78348 -0.08720 -0.12104 0.11837 1.17443 0.81407 0.75399 0.52012 0.89202 0.92033 0.77497 0.03130 0.13670 0.19883 1.17435 0.81383 0.75217 0.48031 0.90140 0.90863 0.79745 -0.12885 -0.13190 0.13282 1.17440 0.81397 0.75319 0.55068 0.91973 0.90420 0.78607 0.14113 0.09779 0.24527 1.17437 0.81401 0.75032 0.54961 0.90474 0.92222 0.79282 0.12938 0.12004 0.24479 1.17438 0.81399 0.75226 0.55673 0.89696 0.92856 0.78603 0.12623 0.14795 0.24362 1.17441 0.81414 0.75397 0.52912 0.89289 0.93181 0.77941 0.03104 0.14194 0.20632 1.17440 0.81415 0.75318 0.53788 0.91185 0.91131 0.78486 0.15198 -0.01005 0.21730 0.51768 0.22815 0.51400 0.25219 0.51862 0.26687 0.51869 0.26638 0.51537 0.27958 0.51388 0.26875 0.51167 0.26810 0.51219 0.29020 0.51363 0.29829 0.51486 0.28580 0.51204 0.27490 0.51537 0.28388 0.51439 0.25619 0.51557 0.25605 0.51711 0.24458 0.51602 0.24986 0.51628 0.25725 0.51623 0.25521 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 O 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 -0.267960 -0.173878 -0.308687 -0.057670 -0.157444 -0.449108 -0.444289 -0.391231 -0.396683 0.337075 -0.216761 0.299799 -0.386422 -0.402301 -0.426709 -0.255043 -0.246869 0.254166 0.233818 0.214509 0.214934 0.205048 0.217366 0.220235 0.197612 0.188081 0.199339 0.213063 0.200754 0.229418 0.228377 0.238308 0.234118 0.226477 0.228558 0.00000 1.81883420e-01 -5.97325382e-01 -5.68916913e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4623 -1.5182 -0.1446 1.5936 -97.4334 -97.3240 -100.7684 3.7405 3.0948 0.2817 1.0752 1.1846 -2.2598 3.7405 3.0948 0.2817 53.8365 3.6799 0.6466 30.2085 -7.0574 22.7547 -3.8140 5.1831 -1.2653 5.0238 -3824.4865 -1152.6950 -466.3838 -9.3071 85.7469 -11.1254 -20.9654 2.1381 -30.3261 -841.6317 -754.2849 -288.6365 -3.6706 15.2754 2.2338 0 -694.7770738 5.896E-9 3.449E-5 0.7994117,0.8806934,-1.6801051,2.7809621,2.3009183,0.2094052 C01 [X(C16H18O1)] 0.1818834 -0.5973254 -0.0568917 @ 0.000036925 0.000004670 -0.000017882 -0.000009102 -0.000104341 -0.000086876 0.000074614 -0.000026546 -0.000008109 -0.000076528 0.000063591 0.000090768 0.000024914 0.000097233 0.000041258 0.000034778 0.000019233 0.000027092 0.000043145 -0.000003136 -0.000076672 -0.000034125 0.000004363 -0.000012312 0.000022552 -0.000006467 -0.000005689 -0.000086618 -0.000094125 -0.000041751 -0.000075065 -0.000021068 -0.000045678 0.000044571 0.000059381 0.000031749 0.000024611 -0.000034207 0.000001309 -0.000036954 0.000044534 0.000012714 -0.000029579 0.000029788 0.000013984 0.000052159 0.000022271 0.000028737 0.000005606 -0.000048627 -0.000013386 0.000026425 0.000013300 0.000033085 -0.000024783 0.000010144 0.000001915 0.000002638 0.000001100 -0.000000593 -0.000010766 -0.000015094 -0.000019655 -0.000029960 -0.000015375 0.000007470 0.000008573 -0.000008693 -0.000005969 -0.000000934 0.000000061 0.000011449 -0.000001534 -0.000003005 0.000005955 0.000012207 0.000010120 0.000026767 0.000028379 -0.000005019 -0.000005684 -0.000017648 -0.000002601 0.000021042 -0.000022843 -0.000005323 -0.000008403 0.000011549 0.000000708 -0.000000020 -0.000003655 0.000009799 -0.000020976 0.000019200 -0.000003440 0.000000839 -0.000003434 0.000004894 -0.000010927 -0.000005042 -0.000001926 0.000008664 -0.000004277 0.000003802 0.000015785 208.17059999999992 AuxInfo=1/0/N:17,16,8,9,15,14,6,7,13,11,12,10,2,4,5,3,1/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:35OCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s4;s6;s7s8;s3;s5;s10;s11s12;s10;s12;s14;s15s16;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000268912 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:17,16,8,9,15,14,6,7,13,11,12,10,2,4,5,3,1/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:35OCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s4;s6;s7s8;s3;s5;s10;s11s12;s10;s12;s14;s15s16;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25010.inp" -scrdir="/scratch/" chk=000268912-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 000268912 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 16 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 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 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 (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| 0.000329 0.000071 0.077525 0.029317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.312358e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1197.6540723604 206 480 206 61 61 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 35 35 35 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 0 208.17059999999992 AuxInfo=1/0/N:17,16,8,9,15,14,6,7,13,11,12,10,2,4,5,3,1/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:35OCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s4;s6;s7s8;s3;s5;s10;s11s12;s10;s12;s14;s15s16;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374471 0.000000 2.472218 1.574309 0.000000 1.486579 1.547150 2.428590 0.000000 1.506498 2.467410 1.573922 2.389683 0.000000 3.036759 1.549186 2.581546 2.565771 3.269687 0.000000 2.461985 2.617490 3.853150 1.535834 3.744700 2.987832 0.000000 3.679611 2.569834 3.945918 2.973263 4.411510 1.545174 2.545791 0.000000 3.108496 3.020065 4.323273 2.573414 4.288105 2.532824 1.545606 1.546248 0.000000 3.611947 2.590304 1.530673 3.321265 2.636842 3.851913 4.794788 5.127637 5.536853 0.000000 2.444222 3.664836 2.617065 3.291798 1.511351 4.716148 4.660186 5.793275 5.500276 2.915247 0.000000 4.008454 3.707450 2.584213 3.955693 2.985831 5.068406 5.456390 6.272036 6.421530 1.426173 2.484651 0.000000 3.501818 4.108149 2.964915 3.911876 2.530354 5.388367 5.364364 6.520333 6.367995 2.506692 1.361643 1.470397 0.000000 4.791912 3.156935 2.544406 4.202173 3.940916 4.237111 5.509146 5.447792 6.146424 1.414834 4.328670 2.444539 3.792719 0.000000 5.375040 4.880854 3.879626 5.168328 4.406761 6.271461 6.605094 7.438768 7.651290 2.461580 3.766052 1.421335 2.510790 2.809384 0.000000 5.982598 4.481948 3.857444 5.362661 5.103044 5.623584 6.651405 6.760812 7.423288 2.466468 5.172355 2.837268 4.307583 1.413423 2.439082 0.000000 6.227320 5.202745 4.383062 5.771748 5.292549 6.511223 7.135446 7.656735 8.096444 2.852813 4.946885 2.463690 3.807578 2.446270 1.409294 1.414814 0.000000 3.340034 1.105861 2.224205 2.193300 3.391642 2.186176 3.045505 2.921603 3.562302 2.633246 4.379137 3.813578 4.525877 2.737260 4.740827 3.936072 4.799706 0.000000 3.210505 2.188142 1.107414 3.320334 2.194807 2.570993 4.594182 4.100158 4.738990 2.139083 3.320178 3.272577 3.710236 2.790616 4.465068 4.127820 4.814110 2.797013 0.000000 2.123424 2.189376 2.752539 1.112466 2.752915 3.516117 2.179381 3.935639 3.520570 3.128668 3.166030 3.465907 3.460067 4.010721 4.518757 4.954071 5.168915 2.445722 3.809047 0.000000 2.075565 3.121545 2.223008 3.202880 1.105955 3.453073 4.354830 4.635632 4.565933 3.425728 2.157605 3.825757 3.295691 4.639558 5.223114 5.844228 6.088596 4.136875 2.326552 3.764210 0.000000 4.010700 2.181996 2.920908 3.514469 3.938020 1.108256 4.008820 2.198605 3.505298 3.983665 5.354110 5.337516 5.877696 4.044731 6.422304 5.399478 6.457289 2.456433 2.572505 4.336864 4.044521 0.000000 2.778722 2.178974 2.686581 2.882477 2.934174 1.108497 3.358361 2.166203 2.760205 4.160842 4.444372 5.250119 5.328301 4.778595 6.560636 6.190199 6.964552 3.086294 2.498868 3.914628 2.781422 1.781445 0.000000 2.623570 3.532496 4.535845 2.159092 4.074354 3.955381 1.106196 3.510095 2.196835 5.441216 4.749493 5.872940 5.531037 6.306344 7.020444 7.388490 7.704960 4.030067 5.340115 2.542639 4.656274 5.021893 4.123931 0.000000 3.398290 2.985807 4.361492 2.150039 4.532125 3.475445 1.109347 2.857210 2.182350 5.049735 5.353625 5.732565 5.840506 5.543039 6.717783 6.561249 7.091197 3.006111 5.141133 2.406207 5.257866 4.336095 4.106623 1.779968 0.000000 4.346445 2.832399 4.345197 3.306742 5.045008 2.187786 2.803004 1.110486 2.185813 5.271338 6.332800 6.447144 6.877380 5.360291 7.471382 6.560906 7.528530 2.749337 4.581129 4.054380 5.435321 2.545237 3.090456 3.837687 2.664724 0.000000 4.505987 3.525239 4.749654 4.007804 5.178247 2.187222 3.510122 1.107059 2.192923 6.002918 6.626519 7.197678 7.429472 6.265687 8.383905 7.600314 8.566826 3.895590 4.694277 5.013121 5.203612 2.517671 2.505338 4.360478 3.848133 1.781150 0.000000 2.856955 3.389210 4.388546 2.889245 4.038712 2.771796 2.177488 2.176062 1.107251 5.756402 5.267700 6.564782 6.315373 6.532455 7.888504 7.861419 8.464368 4.177608 4.703522 3.916740 4.083644 3.779383 2.536074 2.485353 3.089593 3.095086 2.521192 0.000000 4.103196 4.036880 5.405410 3.517662 5.362971 3.502827 2.182588 2.196683 1.106878 6.561567 6.515105 7.429273 7.371136 7.100823 8.615585 8.335403 9.025082 4.425971 5.823129 4.334675 5.635444 4.363436 3.768570 2.557896 2.474788 2.533634 2.528060 1.783371 0.000000 2.770651 4.507909 3.597272 3.885835 2.219187 5.422079 5.054160 6.374488 5.866744 4.011452 1.096266 3.482503 2.141523 5.424807 4.651492 6.238958 5.917129 5.303873 4.227240 3.799787 2.531905 6.153602 5.005998 4.919390 5.842509 7.004060 7.156733 5.482501 6.819930 0.000000 4.375166 5.163590 4.062459 4.826778 3.523763 6.467287 6.203748 7.551455 7.297228 3.478884 2.134549 2.202775 1.098035 4.645273 2.708244 4.908034 4.114281 5.532684 4.782733 4.250135 4.204057 6.974208 6.388427 6.237646 6.647130 7.891844 8.476551 7.224785 8.261722 2.473143 0.000000 5.003246 2.984781 2.729654 4.302334 4.284927 3.736421 5.439387 4.903879 5.838760 2.173484 4.986174 3.439187 4.676337 1.097493 3.906823 2.173093 3.437173 2.447298 2.711232 4.333642 4.860089 3.312760 4.393210 6.363643 5.433721 4.747954 5.615175 6.281537 6.750529 6.068983 5.609704 0.000000 5.949663 5.785014 4.757428 5.870590 5.014176 7.203923 7.281300 8.340518 8.416717 3.450151 4.075751 2.176048 2.716836 3.906480 1.097134 3.435683 2.176372 5.707989 5.376875 5.132456 5.806504 7.429298 7.424934 7.562654 7.414654 8.404149 9.306273 8.604380 9.365356 4.772925 2.450705 5.003925 0.000000 6.905015 5.177179 4.722978 6.173338 6.075762 6.176359 7.356630 7.239109 8.044622 3.454358 6.243897 3.932855 5.403134 2.178881 3.434864 1.095645 2.182453 4.487780 4.869822 5.804999 6.776852 5.798928 6.832629 8.164221 7.161998 6.918789 8.017225 8.559390 8.902478 7.318389 5.986975 2.499240 4.345504 0.000000 7.278660 6.262060 5.478531 6.796334 6.357447 7.570316 8.121455 8.681733 9.125621 3.948309 5.909304 3.455381 4.686859 3.441520 2.177645 2.182854 1.095498 5.792235 5.886199 6.126723 7.149857 7.479962 8.050607 8.666589 8.007761 8.491528 9.595262 9.526596 10.026039 6.825571 4.805288 4.344123 2.510093 2.518854 0.000000 C16H18O 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 0 208.17059999999992 AuxInfo=1/0/N:17,16,8,9,15,14,6,7,13,11,12,10,2,4,5,3,1/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:35OCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s4;s6;s7s8;s3;s5;s10;s11s12;s10;s12;s14;s15s16;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9558054 0.3292182 0.2765982 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= 9591 NPrTT= 48616 LenC2= 8927 LenP2D= 29960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.28D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 204 204 204 204 204 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -694.509407079745 -694.594638387312 -0.085231307567 -694.762727317856 -0.168088930544 -694.767050950014 -0.004323632158 -694.776237707004 -0.009186756989 -694.776807245547 -0.000569538544 -694.776843090575 -0.000035845028 -694.776855514863 -0.000012424288 -694.777106478212 -0.000250963349 -694.777106318850 0.000000159362 -694.777106965724 -0.000000646874 -694.777107179215 -0.000000213491 -694.777107192396 -0.000000013181 -694.777107193626 -0.000000001230 -694.777107193738 -0.000000000112 -694.777107193774 -0.000000000037 -694.777107193770 0.000000000004 -694.777107194 17 6.910919195261e+02 -4.010396399206e+03 1.426873300126e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748212. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.85D-15 1.00D-09 XBig12= 3.57D+02 8.74D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.85D-15 1.00D-09 XBig12= 8.55D+01 1.54D+00. 105 vectors produced by pass 2 Test12= 8.85D-15 1.00D-09 XBig12= 3.52D-01 5.24D-02. 105 vectors produced by pass 3 Test12= 8.85D-15 1.00D-09 XBig12= 8.58D-05 6.58D-04. 59 vectors produced by pass 4 Test12= 8.85D-15 1.00D-09 XBig12= 1.58D-08 1.36D-05. 3 vectors produced by pass 5 Test12= 8.85D-15 1.00D-09 XBig12= 1.70D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 8.85D-15 1.00D-09 XBig12= 1.13D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 484 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.967 -12.283 173.330 16.918 -0.806 114.868 359.216 -47.188 349.580 55.902 -10.022 203.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2723.500S Thu Mar 1 00:16:13 2018 -18.74748 -9.94710 -9.93619 -9.91458 -9.91387 -9.91332 -9.90629 -9.90514 -9.90507 -9.90463 -9.90394 -9.90313 -9.90035 -9.88908 -9.88805 -9.88755 -9.88362 -0.92063 -0.78752 -0.74550 -0.73321 -0.70774 -0.67385 -0.67018 -0.65250 -0.63581 -0.56686 -0.55161 -0.54779 -0.53953 -0.52256 -0.48339 -0.46312 -0.45737 -0.43681 -0.43293 -0.41495 -0.39853 -0.39342 -0.38995 -0.38611 -0.37117 -0.36463 -0.35249 -0.34133 -0.33854 -0.33115 -0.32978 -0.31921 -0.31321 -0.30263 -0.29626 -0.28162 -0.27610 -0.26898 -0.26437 -0.25700 -0.25139 -0.21947 -0.19922 -0.18888 -0.06480 -0.03944 0.01048 0.07484 0.08493 0.08917 0.09845 0.10545 0.10914 0.11155 0.11263 0.11978 0.12497 0.13022 0.13402 0.14035 0.14564 0.14972 0.15756 0.16325 0.17450 0.17600 0.18460 0.18801 0.19321 0.20668 0.20758 0.21327 0.21806 0.22413 0.22743 0.23100 0.23665 0.24362 0.24643 0.25968 0.26639 0.27104 0.28339 0.28889 0.29892 0.30447 0.31347 0.31711 0.32791 0.33584 0.34036 0.34850 0.34967 0.35918 0.36970 0.37163 0.37563 0.38012 0.38748 0.39385 0.39916 0.40187 0.40873 0.41934 0.42239 0.42642 0.43100 0.43598 0.44393 0.46125 0.46872 0.47069 0.49171 0.49416 0.50437 0.51530 0.53082 0.53544 0.55172 0.56949 0.57466 0.59401 0.60138 0.62227 0.62837 0.64958 0.65936 0.68297 0.70508 0.71710 0.73064 0.75238 0.76867 0.78330 0.82993 0.87155 0.87938 0.89024 0.91986 0.94001 0.94996 0.96345 0.97227 0.98228 1.00028 1.00398 1.01781 1.05341 1.05831 1.06270 1.07589 1.11186 1.12016 1.13136 1.13864 1.14503 1.15864 1.16405 1.18017 1.19356 1.22491 1.23455 1.25005 1.28402 1.32156 1.37909 1.39926 1.44330 1.46571 1.48279 1.55592 1.83312 22.32007 22.47396 22.49714 22.56530 22.58535 22.58569 22.62144 22.62427 22.67574 22.67963 22.68698 22.70123 22.70476 22.72847 22.74979 22.79467 41.58135 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 O 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 -0.267949 -0.173456 -0.308805 -0.057975 -0.157460 -0.449383 -0.444276 -0.391297 -0.396578 0.337228 -0.216713 0.299705 -0.386444 -0.402294 -0.426720 -0.255059 -0.246853 0.254104 0.233851 0.214620 0.214927 0.205087 0.217418 0.220229 0.197573 0.188097 0.199365 0.213041 0.200751 0.229409 0.228379 0.238318 0.234123 0.226487 0.228552 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 O C C C C C C C C C C C C C C C C -0.267949 0.080648 -0.074954 0.156645 0.057466 -0.026877 -0.026474 -0.003835 0.017213 0.337228 0.012695 0.299705 -0.158065 -0.163976 -0.192598 -0.028572 -0.018301 0.00000 1.83651191e-01 -5.99322863e-01 -1.29483505e-02 2.11967337e+02 -1.22831023e+01 1.73329995e+02 1.69180996e+01 -8.05923756e-01 1.14867511e+02 -4.5564 0.0001 0.0008 0.0008 3.8284 16.9085 27.2372 62.9537 98.2162 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7833 62.9329 98.2026 137.5386 168.4887 219.8304 226.0819 271.1082 309.8160 329.1698 357.9102 407.5945 428.7621 443.4577 463.9999 491.7721 523.6732 559.6814 607.6176 612.8705 666.4258 685.4185 725.0625 728.1444 765.2606 775.8869 789.1172 801.8104 816.2134 845.5683 855.6497 870.1428 882.4578 892.2484 903.4230 938.2416 946.4896 954.2259 973.9056 981.8986 989.9624 1014.7348 1038.0065 1055.0228 1061.5798 1068.8907 1104.1745 1108.4562 1118.0215 1153.9847 1161.9593 1172.6243 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