Gaussian 09 GINC-KIMIK2022 CBGUSER 000197268 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 336.21039999999977 0 1 AuxInfo=1/0/N:14,26,25,23,24,16,8,9,10,20,17,12,22,11,21,15,13,18,19,7,3,2,4,5,1,6/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:42OO1OO1O1OCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s10;s2s9s11;s11;s7;s13;s10;s3s15s16;s4s13;s5s15;s18;s19s20;s6s21;s20;s22;s23s24;s6;s8;s8;s9;s9;s14;s14;s14;s16;s1;s23;s3;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29083.inp" -scrdir="/scratch/" chk=000197268.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 000197268 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 15 16 16 18 19 20 20 21 22 23 23 24 24 25 26 26 26 7 35 12 17 37 18 19 22 26 8 9 14 10 27 28 12 29 30 11 16 12 13 15 18 31 32 33 17 19 17 34 20 21 21 23 22 24 25 36 25 38 39 40 41 42 1.4411 0.9736 1.209 1.3431 1.0464 1.2082 1.2341 1.3578 1.4483 1.5505 1.5358 1.5297 1.4972 1.1084 1.1134 1.5101 1.1092 1.1229 1.4279 1.384 1.4933 1.3848 1.411 1.5104 1.0961 1.0996 1.0947 1.4154 1.4726 1.4165 1.0889 1.5033 1.4733 1.4302 1.3795 1.4041 1.4361 1.4176 1.0936 1.3723 1.0917 1.092 1.0978 1.0999 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 17 22 1 1 1 8 8 9 7 7 7 10 10 27 7 7 7 12 12 29 8 8 11 10 10 12 2 2 9 11 11 15 7 7 7 31 31 32 13 13 17 10 10 17 3 3 15 4 4 13 5 5 15 18 18 21 19 19 20 6 6 21 20 20 25 22 22 25 23 23 24 6 6 6 40 40 41 1 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 35 37 26 8 9 14 9 14 14 10 27 28 27 28 28 12 29 30 29 30 30 11 16 16 12 13 13 9 11 11 15 18 18 31 32 33 32 33 33 17 19 19 17 34 34 15 16 16 13 20 20 15 21 21 21 23 23 20 22 22 21 24 24 25 36 36 25 38 38 24 39 39 40 41 42 41 42 42 112.4088 112.273 122.9907 108.9565 102.4433 108.8007 113.5993 110.2111 112.4278 112.3103 109.6066 109.5322 111.2735 108.9604 104.8811 115.1512 111.563 108.0164 109.5599 107.5633 104.3318 117.9524 121.586 120.4608 116.8471 119.6711 123.4775 121.915 122.8442 115.2032 121.1191 123.0382 115.6337 112.1314 110.4837 112.5549 107.2316 107.3626 106.7757 117.9932 121.6459 120.3324 119.106 122.408 118.4807 122.9873 115.7848 121.2265 122.0624 122.3787 115.4283 118.3254 123.5547 118.0973 120.027 117.3794 122.5868 117.2952 126.2996 116.3828 131.4851 107.3868 121.1068 119.738 120.4014 119.8584 120.2262 117.6534 122.119 119.7964 119.3338 120.8686 101.2128 109.3171 111.114 111.4661 111.5668 111.6959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 37 37 26 26 22 22 22 1 1 1 9 9 9 14 14 14 1 1 1 8 8 8 14 14 14 1 1 1 8 8 8 9 9 9 7 7 27 27 28 28 7 7 29 29 30 30 8 8 16 16 8 8 11 11 10 10 13 13 10 10 12 12 11 11 18 18 11 11 15 15 13 13 19 19 13 13 17 17 10 10 34 34 4 4 13 13 5 5 15 15 18 18 23 23 18 18 21 21 19 19 20 20 6 6 21 21 20 20 36 36 22 22 38 38 1 1 1 3 3 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 17 17 22 22 26 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 16 16 16 16 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 8 9 14 15 16 21 24 40 41 42 10 27 28 10 27 28 10 27 28 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 11 16 11 16 11 16 2 11 2 11 2 11 12 13 12 13 17 34 17 34 2 9 2 9 15 18 15 18 17 19 17 19 4 20 4 20 3 16 3 16 5 21 5 21 3 15 3 15 21 23 21 23 20 22 20 22 19 22 19 22 25 36 25 36 6 24 6 24 25 38 25 38 24 39 24 39 23 39 23 39 60.5744 -178.8105 -59.6119 -4.6722 175.7538 -7.6844 170.6078 -166.5867 75.715 -48.0151 67.8066 -56.4214 -170.9806 -45.6891 -169.917 75.5237 -172.8813 62.8908 -51.6685 -110.15 124.1713 10.0659 7.2 -118.4787 127.4159 133.2276 7.5489 -106.5565 -171.1454 -51.5872 67.6732 69.4478 -170.994 -51.7337 -58.3925 61.1657 -179.574 42.3009 -138.0232 165.5995 -14.7246 -79.2392 100.4366 -141.5525 36.2762 -14.8468 162.9819 97.9832 -84.1882 1.5546 -179.1781 -178.125 1.1422 -178.8324 2.0272 0.8355 -178.305 135.5392 -42.267 -43.6975 138.4963 -5.6948 168.8206 173.5214 -11.9632 8.0242 -170.0385 -166.8771 15.0601 -33.8764 150.1875 140.9165 -35.0196 174.4487 -5.9999 -7.4621 172.0893 -166.1776 15.4873 15.8043 -162.5309 -178.7421 1.6758 0.4323 -179.1498 -150.2177 28.8602 25.7041 -155.2179 156.4438 -21.7624 -25.3148 156.479 4.3495 -177.2642 -174.6788 3.7076 -179.6291 -0.1679 -0.5765 178.8847 -8.4521 173.4514 173.3273 -4.7692 -175.6776 3.9079 2.8283 -177.5862 -1.5987 178.7918 178.9371 -0.6723 0.4996 -179.8971 -179.0669 0.5364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 252 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 15018 LenP2D= 47441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.64D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00276 0.00383 0.00508 0.00790 0.01117 0.01255 0.01318 0.01444 0.01538 0.01587 0.01676 0.01711 0.01761 0.01813 0.01878 0.01990 0.02003 0.02069 0.02095 0.02106 0.02142 0.02172 0.02264 0.02675 0.03009 0.03618 0.03887 0.04022 0.04274 0.04566 0.05449 0.05488 0.05648 0.05681 0.06028 0.07815 0.08974 0.09242 0.09655 0.09880 0.10308 0.10740 0.11040 0.14795 0.15579 0.15858 0.15974 0.15987 0.15998 0.16001 0.16010 0.16028 0.16113 0.16162 0.16430 0.17199 0.21229 0.21927 0.22122 0.23379 0.23662 0.23753 0.24195 0.24402 0.24621 0.24722 0.24811 0.24951 0.24976 0.25455 0.25943 0.27327 0.28036 0.29446 0.29961 0.30375 0.30938 0.31105 0.31426 0.32159 0.32260 0.32479 0.32679 0.32787 0.33578 0.33640 0.33728 0.33910 0.34156 0.34268 0.34355 0.34407 0.34584 0.34617 0.34909 0.35216 0.37039 0.37484 0.37962 0.38519 0.39469 0.40210 0.40872 0.41288 0.42830 0.43197 0.44816 0.47221 0.47641 0.48374 0.49278 0.51945 0.52647 0.63927 0.73786 0.82555 0.84388 0.93996 1.00254 RFO step: Lambda=-4.10422340D-07. 1 2 3 0.00164237 0.00000205 0.00000000 0.00000480 0.00000468 0.00000468 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.80871 1.87511 2.38405 2.58971 1.96623 2.39634 2.46394 2.62272 2.78819 2.94015 2.92780 2.91194 2.86927 2.09078 2.09648 2.88917 2.08612 2.09288 2.70515 2.65107 2.84124 2.67324 2.69689 2.83121 2.08877 2.08587 2.09211 2.72309 2.78347 2.67782 2.06787 2.83538 2.78620 2.72264 2.66002 2.71692 2.68887 2.67185 2.06678 2.65190 2.06736 2.06868 2.08040 2.07879 2.09038 1.90405 1.85559 2.12712 1.91123 1.82224 1.91176 1.92756 1.94307 1.94406 1.93974 1.92377 1.89060 1.92485 1.92233 1.86063 2.01132 1.94183 1.87577 1.87920 1.87737 1.87281 2.06329 2.12103 2.09880 2.02676 2.08739 2.16456 2.11295 2.12788 2.03802 2.10174 2.12458 2.04626 1.94736 1.91667 1.93698 1.89287 1.88258 1.88564 2.07792 2.12688 2.07788 2.10515 2.11783 2.06017 2.12503 2.06779 2.09020 2.11927 2.10861 2.05277 2.07266 2.12421 2.08610 2.12042 2.04717 2.11519 2.04909 2.17103 2.05504 2.22879 1.96539 2.08898 2.09374 2.06257 2.12679 2.11194 2.04647 2.12403 2.09382 2.09890 2.08990 1.82519 1.91865 1.92931 1.94754 1.92540 1.91627 1.02088 3.08497 -1.11459 -0.01898 3.10248 -0.61787 2.51533 -2.60671 1.58367 -0.53462 1.00758 -1.13198 3.12165 -0.98974 -3.12930 1.12433 3.12424 0.98469 -1.04487 -1.59777 2.54003 0.49453 0.45513 -1.69026 2.54743 2.62375 0.47837 -1.56713 -3.12482 -1.02545 1.05827 1.04201 3.14138 -1.05808 -1.11784 0.98153 3.06525 0.69809 -2.43082 2.83702 -0.29189 -1.39726 1.75702 -2.66382 0.37967 -0.48545 2.55804 1.52794 -1.71176 0.15748 -3.08164 -2.99663 0.04743 -3.12701 0.00516 0.02752 -3.12349 2.31997 -0.72262 -0.71929 2.52130 -0.10941 2.87186 2.92650 -0.37541 0.09594 -3.01106 -2.89234 0.28384 -0.30028 2.91716 2.68586 -0.37989 3.10030 -0.02090 -0.07490 3.08709 -3.05835 0.06140 0.11784 -3.04560 3.12088 -0.04044 -0.01159 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0.00004 -0.00001 -0.00012 0.00010 -0.00006 0.00009 0.00004 -0.00002 -0.00004 -0.00002 0.00009 0.00010 -0.00020 0.00006 0.00002 -0.00008 0.00001 0.00008 -0.00010 0.00008 0.00004 -0.00005 0.00006 -0.00004 -0.00006 0.00000 0.00006 -0.00006 0.00010 -0.00009 -0.00005 0.00014 -0.00020 0.00006 0.00001 0.00008 -0.00010 -0.00011 -0.00004 0.00013 0.00000 -0.00006 0.00005 -0.00020 -0.00007 0.00013 0.00042 0.00015 -0.00041 0.00087 0.00085 0.00086 -0.00025 -0.00043 0.00287 0.00267 0.00094 0.00059 0.00107 -0.00036 -0.00014 -0.00010 -0.00025 -0.00003 0.00001 -0.00034 -0.00012 -0.00009 0.00087 0.00111 0.00109 0.00077 0.00102 0.00100 0.00086 0.00111 0.00109 0.00001 0.00000 0.00006 0.00004 0.00004 0.00010 -0.00006 -0.00006 0.00000 -0.00060 -0.00023 -0.00082 -0.00044 -0.00084 -0.00047 0.00036 -0.00062 -0.00001 -0.00099 0.00018 -0.00080 0.00070 0.00055 0.00033 0.00018 -0.00054 -0.00030 -0.00016 0.00008 -0.00111 -0.00014 -0.00094 0.00003 -0.00008 -0.00028 -0.00026 -0.00046 -0.00003 0.00018 0.00018 0.00039 0.00202 0.00111 0.00181 0.00090 -0.00013 0.00005 -0.00034 -0.00015 0.00094 -0.00101 0.00115 -0.00080 0.00022 0.00005 -0.00001 -0.00018 -0.00249 -0.00242 -0.00158 -0.00151 -0.00168 -0.00137 0.00033 0.00065 0.00097 0.00067 0.00089 0.00059 0.00034 0.00005 0.00041 0.00012 -0.00182 -0.00159 -0.00151 -0.00129 0.00119 0.00068 0.00100 0.00049 -0.00073 -0.00054 -0.00044 -0.00025 0.00003 -0.00016 0.00056 0.00037 2.80855 1.87510 2.38389 2.58954 1.96654 2.39621 2.46391 2.62272 2.78828 2.94014 2.92781 2.91202 2.86929 2.09082 2.09645 2.88916 2.08612 2.09285 2.70524 2.65099 2.84150 2.67322 2.69686 2.83121 2.08874 2.08587 2.09211 2.72304 2.78347 2.67790 2.06788 2.83564 2.78604 2.72271 2.65994 2.71675 2.68899 2.67200 2.06676 2.65177 2.06735 2.06867 2.08043 2.07869 2.09025 1.90403 1.85528 2.12751 1.91117 1.82215 1.91180 1.92761 1.94310 1.94410 1.93970 1.92367 1.89073 1.92476 1.92248 1.86057 2.01121 1.94160 1.87587 1.87923 1.87754 1.87288 2.06335 2.12097 2.09879 2.02668 2.08735 2.16466 2.11300 2.12771 2.03805 2.10173 2.12446 2.04636 1.94730 1.91676 1.93703 1.89285 1.88254 1.88562 2.07801 2.12698 2.07768 2.10522 2.11784 2.06009 2.12504 2.06787 2.09010 2.11935 2.10865 2.05272 2.07272 2.12417 2.08604 2.12042 2.04723 2.11513 2.04919 2.17095 2.05499 2.22893 1.96519 2.08904 2.09375 2.06266 2.12668 2.11183 2.04643 2.12417 2.09382 2.09884 2.08995 1.82499 1.91858 1.92944 1.94796 1.92556 1.91586 1.02175 3.08582 -1.11373 -0.01923 3.10204 -0.61500 2.51799 -2.60577 1.58426 -0.53355 1.00722 -1.13212 3.12155 -0.98999 -3.12933 1.12434 3.12391 0.98457 -1.04495 -1.59690 2.54115 0.49563 0.45590 -1.68924 2.54843 2.62462 0.47948 -1.56604 -3.12481 -1.02545 1.05833 1.04205 3.14142 -1.05799 -1.11790 0.98147 3.06524 0.69749 -2.43105 2.83620 -0.29234 -1.39810 1.75654 -2.66346 0.37905 -0.48545 2.55706 1.52812 -1.71256 0.15818 -3.08110 -2.99630 0.04761 -3.12755 0.00486 0.02736 -3.12342 2.31885 -0.72276 -0.72024 2.52134 -0.10949 2.87158 2.92625 -0.37587 0.09591 -3.01088 -2.89216 0.28424 -0.29826 2.91827 2.68767 -0.37898 3.10017 -0.02085 -0.07523 3.08693 -3.05741 0.06039 0.11899 -3.04640 3.12110 -0.04039 -0.01160 3.11009 -2.92688 0.18452 0.14026 -3.03153 2.81332 -0.18874 -0.30375 2.97737 0.19911 -3.07253 -2.91112 0.10043 -3.11632 0.01081 -0.00482 3.12231 -0.28614 2.86460 2.99541 -0.13704 -3.05248 0.04801 0.08128 -3.10142 -0.05555 3.12266 3.10105 -0.00393 0.01713 3.12229 -3.08151 0.02365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000032 0.009160 0.001642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.981790e-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 R41 R42 R43 R44 R45 1 1 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 15 16 16 18 19 20 20 21 22 23 23 24 24 25 26 26 26 7 35 12 17 37 18 19 22 26 8 9 14 10 27 28 12 29 30 11 16 12 13 15 18 31 32 33 17 19 17 34 20 21 21 23 22 24 25 36 25 38 39 40 41 42 1.4863 0.9923 1.2616 1.3704 1.0405 1.2681 1.3039 1.3879 1.4754 1.5559 1.5493 1.5409 1.5184 1.1064 1.1094 1.5289 1.1039 1.1075 1.4315 1.4029 1.5035 1.4146 1.4271 1.4982 1.1053 1.1038 1.1071 1.441 1.4729 1.417 1.0943 1.5004 1.4744 1.4408 1.4076 1.4377 1.4229 1.4139 1.0937 1.4033 1.094 1.0947 1.1009 1.1 1.1062 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 17 22 1 1 1 8 8 9 7 7 7 10 10 27 7 7 7 12 12 29 8 8 11 10 10 12 2 2 9 11 11 15 7 7 7 31 31 32 13 13 17 10 10 17 3 3 15 4 4 13 5 5 15 18 18 21 19 19 20 6 6 21 20 20 25 22 22 25 23 23 24 6 6 6 40 40 41 1 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 35 37 26 8 9 14 9 14 14 10 27 28 27 28 28 12 29 30 29 30 30 11 16 16 12 13 13 9 11 11 15 18 18 31 32 33 32 33 33 17 19 19 17 34 34 15 16 16 13 20 20 15 21 21 21 23 23 20 22 22 21 24 24 25 36 36 25 38 38 24 39 39 40 41 42 41 42 42 109.0938 106.3172 121.875 109.5052 104.4065 109.536 110.4413 111.3297 111.3867 111.139 110.2238 108.3235 110.2861 110.1413 106.606 115.24 111.2588 107.4739 107.6704 107.5652 107.304 118.2177 121.526 120.2523 116.1248 119.5984 124.0199 121.0633 121.9184 116.7698 120.4208 121.7295 117.2418 111.5753 109.8171 110.981 108.4534 107.8636 108.0392 119.0562 121.861 119.0537 120.6165 121.3425 118.0389 121.755 118.4754 119.7596 121.4251 120.8145 117.6152 118.7546 121.7085 119.5247 121.4911 117.2943 121.1914 117.404 124.391 117.7452 127.7002 112.6084 119.6896 119.9623 118.1766 121.8559 121.0054 117.2541 121.6981 119.9669 120.2581 119.7422 104.5754 109.9303 110.5415 111.5856 110.3176 109.7943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 35 35 35 37 37 26 26 22 22 22 1 1 1 9 9 9 14 14 14 1 1 1 8 8 8 14 14 14 1 1 1 8 8 8 9 9 9 7 7 27 27 28 28 7 7 29 29 30 30 8 8 16 16 8 8 11 11 10 10 13 13 10 10 12 12 11 11 18 18 11 11 15 15 13 13 19 19 13 13 17 17 10 10 34 34 4 4 13 13 5 5 15 15 18 18 23 23 18 18 21 21 19 19 20 20 6 6 21 21 20 20 36 36 22 22 38 1 1 1 3 3 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 17 17 22 22 26 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 16 16 16 16 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 8 9 14 15 16 21 24 40 41 42 10 27 28 10 27 28 10 27 28 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 11 16 11 16 11 16 2 11 2 11 2 11 12 13 12 13 17 34 17 34 2 9 2 9 15 18 15 18 17 19 17 19 4 20 4 20 3 16 3 16 5 21 5 21 3 15 3 15 21 23 21 23 20 22 20 22 19 22 19 22 25 36 25 36 6 24 6 24 25 38 25 38 24 39 24 39 23 39 23 58.4921 176.7559 -63.8612 -1.0873 177.7588 -35.4016 144.1176 -149.3534 90.7376 -30.6312 57.7299 -64.8575 178.8575 -56.7082 -179.2956 64.4194 179.006 56.4186 -59.8664 -91.5454 145.5331 28.3346 26.077 -96.8445 145.957 150.3301 27.4086 -89.7899 -179.039 -58.7538 60.6344 59.7029 179.9881 -60.6237 -64.0477 56.2375 175.6258 39.9976 -139.2756 162.5491 -16.7241 -80.0572 100.6696 -152.6257 21.7535 -27.8141 146.565 87.5445 -98.0764 9.0229 -176.5652 -171.6942 2.7177 -179.1643 0.2956 1.577 -178.9631 132.9243 -41.4031 -41.2125 144.4601 -6.2689 164.5454 167.6762 -21.5095 5.4969 -172.5212 -165.7188 16.2631 -17.2048 167.1411 153.8882 -21.766 177.6342 -1.1975 -4.2914 176.877 -175.2303 3.5181 6.7515 -174.5001 178.8132 -2.317 -0.6642 178.2057 -167.5552 10.711 8.1269 -173.6069 161.288 -10.736 -17.4222 170.5538 11.3526 -176.0811 -166.8462 5.7201 -178.5711 0.6165 -0.2995 178.8882 -16.2903 164.2207 171.7108 -7.7783 -174.9622 2.7116 4.5999 -177.7263 -3.141 178.9462 177.7021 -0.2108 0.9796 178.9033 -176.5898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:14,26,25,23,24,16,8,9,10,20,17,12,22,11,21,15,13,18,19,7,3,2,4,5,1,6/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:42OO1OO1O1OCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s10;s2s9s11;s11;s7;s13;s10;s3s15s16;s4s13;s5s15;s18;s19s20;s6s21;s20;s22;s23s24;s6;s8;s8;s9;s9;s14;s14;s14;s16;s1;s23;s3;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.512439 0.000000 5.926588 6.389603 0.000000 5.214715 2.974921 5.835705 0.000000 7.302916 6.537877 2.578355 5.099169 0.000000 9.721836 7.532745 5.475030 6.058347 3.139645 0.000000 1.441097 3.615446 5.990758 5.109327 7.349488 9.499886 0.000000 2.435647 3.830163 4.853282 5.320250 6.479841 8.693385 1.550465 0.000000 2.321481 2.381671 6.379400 3.978304 7.209676 8.989784 1.535812 2.582488 0.000000 3.007035 3.508183 3.605474 4.331777 5.000742 7.247251 2.531373 1.497156 2.940859 0.000000 3.430324 2.376902 4.138168 2.978553 4.760576 6.600438 2.926182 2.506908 2.535904 1.427921 0.000000 3.371206 1.208957 5.627539 2.985117 6.116769 7.609441 2.571105 2.804319 1.510119 2.488920 1.493269 0.000000 4.522532 3.025552 3.675052 2.382978 3.603998 5.311629 4.253240 3.782110 3.738477 2.431946 1.384810 2.535526 0.000000 2.416118 4.572868 7.295017 6.466045 8.808830 10.914411 1.529699 2.526401 2.547808 3.864360 4.349171 3.760311 5.713583 0.000000 5.227172 4.368554 2.424312 3.509826 2.327249 4.561369 5.103723 4.319516 4.911212 2.823725 2.434852 3.825055 1.411044 6.564182 0.000000 3.895483 4.715074 2.337915 5.026031 4.209832 6.776238 3.723126 2.515461 4.285059 1.384002 2.440928 3.773241 2.815168 4.977776 2.467505 0.000000 4.917203 5.057029 1.343140 4.680271 2.794246 5.475739 4.857582 3.805039 5.099875 2.414396 2.796992 4.287863 2.422612 6.228288 1.415355 1.416538 0.000000 5.403502 3.095770 4.879198 1.208171 4.045113 5.039784 5.195850 5.045484 4.288769 3.837073 2.545570 3.043352 1.510450 6.618515 2.473172 4.311865 3.765330 0.000000 6.621712 5.368770 2.898122 3.971093 1.234067 3.184402 6.547446 5.784687 6.230009 4.290785 3.783013 5.040803 2.517957 8.016572 1.472621 3.808493 2.505401 2.859763 0.000000 6.848366 4.231043 5.149566 2.380087 3.601699 3.728610 6.606569 6.275364 5.735008 4.961333 3.794667 4.391587 2.547805 8.019420 2.878461 5.165426 4.291327 1.503296 2.479610 0.000000 7.371075 5.237074 4.345884 3.602905 2.388198 2.518081 7.180258 6.579518 6.564483 5.140555 4.279078 5.226831 2.927929 8.627816 2.526445 4.962938 3.809493 2.541048 1.473311 1.430151 0.000000 8.771858 6.372064 5.299978 4.760452 3.016059 1.357770 8.541536 7.891168 7.891698 6.460926 5.622567 6.504805 4.301239 9.965276 3.827858 6.206479 4.988863 3.797665 2.567377 2.408613 1.404087 0.000000 7.829918 4.683470 6.515059 2.847238 4.801873 4.131396 7.529668 7.346806 6.460662 6.136849 4.857397 5.128087 3.762800 8.867990 4.250012 6.475063 5.659471 2.463777 3.769722 1.379470 2.464414 2.799755 0.000000 9.590684 6.701837 6.681477 5.017564 4.417272 2.251946 9.308195 8.807850 8.460644 7.442611 6.421745 7.049748 5.147152 10.694780 4.981525 7.377681 6.249703 4.286318 3.864264 2.783976 2.473326 1.436100 2.413753 0.000000 9.179442 5.981082 7.186927 4.246778 5.132768 3.544522 8.867742 8.572384 7.841718 7.305440 6.107061 6.468549 4.935305 10.208436 5.145480 7.488189 6.522070 3.778621 4.320140 2.419169 2.853018 2.435162 1.417558 1.372348 0.000000 9.586388 7.895110 4.630001 6.656535 2.590588 1.448294 9.391419 8.408459 9.113126 6.973659 6.607600 7.800984 5.416350 10.782810 4.369163 6.259868 4.934259 5.537088 3.073710 4.480895 3.084507 2.466287 5.200287 3.643094 4.854663 0.000000 2.662375 4.937328 4.860344 6.249448 6.832722 9.270201 2.187624 1.108357 3.521620 2.161955 3.432071 3.889246 4.581091 2.791341 4.862874 2.643439 4.051174 5.931154 6.309425 7.117665 7.272482 8.573154 8.265062 9.590833 9.455365 8.834471 0.000000 3.391177 3.756952 5.363744 5.755429 6.927611 8.868275 2.190443 1.113436 2.963570 2.136462 2.931873 2.999749 4.199576 2.702172 4.774666 3.102390 4.327105 5.419190 6.182835 6.546926 6.862280 8.093493 7.536727 8.954426 8.712252 8.593358 1.761265 0.000000 3.123367 2.534819 7.404682 4.595404 8.179336 9.750967 2.200240 3.324954 1.109152 3.897186 3.457652 2.152255 4.630019 2.560782 5.871076 5.271426 6.112148 5.014707 7.146396 6.407605 7.345456 8.616470 6.966009 9.063477 8.338138 9.948500 4.235466 3.419169 0.000000 2.230123 2.948695 6.634708 3.698363 7.296243 9.141991 2.164783 3.357315 1.122865 3.505779 2.975396 2.136503 3.930502 3.175653 5.104017 4.721322 5.389148 4.249847 6.339917 5.746452 6.647391 7.992596 6.425719 8.516575 7.837420 9.334990 4.166535 3.952715 1.762845 0.000000 3.379781 4.383563 7.715614 6.698890 9.149005 11.023409 2.191937 2.872710 2.815848 4.202649 4.574482 3.810616 5.953726 1.096051 6.867670 5.379674 6.607932 6.813456 8.292054 8.146272 8.793668 10.073235 8.910332 10.734916 10.217404 10.930425 3.286313 2.607470 2.508495 3.662803 0.000000 2.614427 4.990131 8.102413 6.717467 9.501497 11.598851 2.174025 3.484528 2.813920 4.691556 4.999506 4.240778 6.313788 1.099613 7.254527 5.829898 7.014906 7.051862 8.680601 8.507831 9.227578 10.581286 9.273750 11.237516 10.654199 11.547421 3.748468 3.758153 2.619009 3.127169 1.767636 0.000000 2.768149 5.507056 7.345324 7.301546 9.122152 11.401361 2.196093 2.737417 3.512329 4.182248 4.958971 4.623825 6.303811 1.094658 6.973112 5.072280 6.421273 7.355504 8.445057 8.725701 9.199403 10.538899 9.667381 11.369257 10.981029 11.139175 2.552859 2.931780 3.645291 4.087430 1.765131 1.761324 0.000000 4.179683 5.640687 2.532676 6.087544 4.849129 7.534335 4.086249 2.774992 4.953638 2.171797 3.444769 4.659882 3.903112 5.131645 3.438635 1.088943 2.159519 5.395948 4.660662 6.217533 5.910602 7.093756 7.540599 8.325815 8.514102 6.853977 2.450606 3.330670 5.901680 5.415830 5.579426 6.025942 4.990138 0.000000 0.973592 5.376531 5.962556 6.064484 7.610612 10.207503 2.023451 2.650844 3.217402 3.360313 4.087646 4.214822 5.150368 2.627265 5.656782 3.994080 5.115239 6.160045 7.057747 7.557474 7.947379 9.343002 8.614176 10.252656 9.931682 9.947609 2.454843 3.624978 3.957630 3.200064 3.670513 2.876848 2.575141 4.022300 0.000000 7.705272 4.336406 7.228448 2.581831 5.723351 5.222306 7.381368 7.406886 6.154462 6.342092 4.963720 4.920122 4.082515 8.641594 4.858494 6.886219 6.245774 2.653286 4.628412 2.150729 3.452717 3.893253 1.093566 3.400994 2.179199 6.282538 8.390639 7.583046 6.528665 6.054275 8.651954 8.943199 9.522279 7.972671 8.558965 0.000000 6.694009 6.813752 1.046363 5.872683 1.725944 4.684254 6.800801 5.746792 7.025843 4.399858 4.670686 6.154998 3.912675 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5.407190 2.881597 4.149382 1.303858 3.138649 6.554109 5.835993 6.349461 4.318090 3.822457 5.093375 2.534858 8.065976 1.472949 3.809476 2.511486 2.914548 0.000000 6.462226 4.428832 5.163785 2.410107 3.677285 3.787876 6.598194 6.374911 5.852341 5.024104 3.868346 4.514866 2.565125 8.103846 2.889537 5.199174 4.329015 1.500416 2.490994 0.000000 7.063794 5.361631 4.354067 3.705906 2.427901 2.536495 7.202896 6.696179 6.693523 5.220577 4.360063 5.330045 2.954697 8.730663 2.546341 5.014742 3.854349 2.566218 1.474395 1.440760 0.000000 8.485999 6.601116 5.317406 4.871549 2.980526 1.387883 8.637812 8.108171 8.087135 6.625486 5.782105 6.694814 4.384387 10.163378 3.889025 6.328054 5.075507 3.857304 2.575964 2.464049 1.437735 0.000000 7.404384 5.065983 6.542633 2.808633 4.856029 4.217268 7.572049 7.534776 6.639678 6.272828 5.007904 5.362778 3.833451 9.030465 4.293731 6.563595 5.731613 2.483873 3.787625 1.407622 2.481498 2.842595 0.000000 9.203373 7.040376 6.665257 5.056668 4.353377 2.338626 9.389908 9.042525 8.661119 7.610282 6.590882 7.284872 5.219326 10.904426 5.015966 7.486207 6.312094 4.317912 3.841228 2.818644 2.473499 1.422886 2.439371 0.000000 8.732467 6.389406 7.186315 4.218236 5.122505 3.652022 8.928166 8.798916 8.035562 7.466023 6.275750 6.724844 5.006388 10.404458 5.181191 7.589733 6.587474 3.793923 4.313071 2.443033 2.859943 2.459892 1.413884 1.403323 0.000000 9.526466 7.771586 4.869674 6.750429 2.781421 1.475445 9.504453 8.593730 9.208837 7.128032 6.687051 7.801228 5.454725 10.966056 4.491629 6.463185 5.138351 5.546358 3.206516 4.489346 3.133674 2.503168 5.194994 3.650769 4.859774 0.000000 2.780641 5.004580 4.931766 6.172946 6.863760 9.404659 2.198851 1.106392 3.513854 2.166646 3.437404 3.902405 4.605765 2.780960 4.878072 2.660037 4.068544 5.911662 6.324200 7.163430 7.344040 8.737560 8.382341 9.755548 9.604380 9.047455 0.000000 3.433177 3.792070 5.461054 5.692051 7.031838 9.192746 2.176417 1.109407 2.806789 2.167077 2.977286 2.978936 4.286253 2.780026 4.859822 3.148577 4.391588 5.484837 6.289474 6.766050 7.085327 8.458373 7.898040 9.387958 9.149565 8.804771 1.776644 0.000000 3.309447 2.566779 7.410520 4.652295 8.276123 9.891939 2.204390 3.123505 1.103926 3.779129 3.423813 2.140272 4.678048 2.608431 5.887541 5.177777 6.089057 5.130926 7.193549 6.584757 7.466443 8.823597 7.286406 9.349421 8.676659 9.896293 4.063160 3.010701 0.000000 2.362467 2.916422 7.060585 3.704984 7.728032 9.377320 2.158111 3.416963 1.107506 3.692774 3.125429 2.141512 4.160407 3.022534 5.399722 5.003467 5.741310 4.388540 6.635992 5.874730 6.855367 8.222839 6.507783 8.667289 7.919025 9.595125 4.269819 3.849700 1.781160 0.000000 3.445718 4.780920 7.766277 6.761757 9.286225 11.389357 2.202015 2.823233 2.855147 4.235742 4.719772 4.046707 6.133136 1.105331 6.988585 5.372449 6.655291 7.007582 8.440204 8.459405 9.075755 10.488349 9.380388 11.236880 10.747302 11.174009 3.129293 2.590288 2.521247 3.541187 0.000000 2.711070 5.121276 8.202387 6.480662 9.558638 11.653965 2.178551 3.513459 2.765031 4.707254 4.982496 4.264527 6.302921 1.103794 7.253004 5.870930 7.055739 6.956844 8.668372 8.452935 9.215774 10.640522 9.252817 11.270490 10.652154 11.645196 3.796937 3.785997 2.721971 2.858340 1.792344 0.000000 2.745292 5.764548 7.392207 7.124841 9.135469 11.532426 2.195862 2.822319 3.519253 4.221120 4.995493 4.738688 6.329246 1.107099 6.975467 5.092520 6.430641 7.306526 8.438164 8.741370 9.245760 10.681354 9.748099 11.507324 11.094142 11.346159 2.591301 3.159318 3.693775 3.946228 1.788345 1.789095 0.000000 4.231820 5.653494 2.595851 6.120911 4.851824 7.623259 4.114739 2.789287 5.013769 2.182320 3.459364 4.669837 3.931152 5.137848 3.452226 1.094267 2.159452 5.402044 4.669361 6.255602 5.971440 7.225818 7.630554 8.442115 8.619745 7.113353 2.456296 3.346164 5.768143 5.693308 5.484974 6.075931 4.994283 0.000000 0.992263 5.348710 5.856259 5.639739 7.363188 9.822896 2.039255 2.650168 3.280963 3.205423 3.843310 4.105945 4.853074 2.683187 5.359728 3.856942 4.918169 5.750440 6.716714 7.089268 7.541419 8.952964 8.109264 9.760492 9.391085 9.827947 2.528627 3.662222 4.117312 3.339026 3.697380 3.039775 2.536011 3.972018 0.000000 7.221039 4.761493 7.239110 2.439025 5.780103 5.309470 7.383095 7.556471 6.304444 6.440127 5.080693 5.146493 4.122927 8.769555 4.875924 6.938910 6.290488 2.638088 4.633292 2.152078 3.457536 3.935615 1.093691 3.441670 2.197159 6.257331 8.466056 7.908865 6.881357 6.047197 9.119265 8.873999 9.559710 8.024065 8.008407 0.000000 6.608155 6.726227 1.040482 5.965152 1.562662 4.479824 6.808970 5.763409 7.106696 4.389014 4.636976 6.119848 3.849244 8.180900 2.431807 3.240741 1.939554 4.809968 2.281618 4.732928 3.716644 4.499108 6.050188 5.870380 6.525013 3.984226 5.857998 6.271747 7.984285 7.540576 8.579567 8.948920 8.265478 3.601450 6.599366 6.854236 0.000000 10.279221 8.085517 7.437492 6.132001 5.014226 2.477289 10.473250 10.089818 9.750662 8.642204 7.658416 8.363703 6.280231 11.989532 5.983921 8.446369 7.216933 5.411463 4.712160 3.911962 3.446987 2.155719 3.442216 1.093999 2.186209 3.829279 10.781308 10.419942 10.426863 9.758209 12.312977 12.363666 12.582244 9.366290 10.816944 4.366112 6.569882 0.000000 9.524276 7.066579 8.273917 4.871139 6.189622 4.502908 9.736151 9.711977 8.751630 8.428827 7.182692 7.490765 5.974341 11.179000 6.243533 8.625063 7.658685 4.664094 5.404451 3.436282 3.954488 3.447862 2.181118 2.166082 1.094700 5.763901 10.550746 10.050791 9.341449 8.553154 11.519179 11.351098 11.912469 9.666872 10.223816 2.542789 7.607331 2.521409 0.000000 10.619092 8.741150 5.802131 7.763236 3.797069 2.050962 10.568618 9.623138 10.260120 8.175784 7.751211 8.833563 6.534114 12.016464 5.582877 7.483255 6.170945 6.582751 4.305694 5.458909 4.149637 3.295780 6.016475 4.191687 5.490177 1.100898 10.062133 9.787666 10.915127 10.662027 12.190494 12.710784 12.393589 8.082205 10.912508 7.082177 4.913605 4.094015 6.277862 0.000000 9.152658 7.906086 4.053490 6.895356 2.115113 2.119806 9.203662 8.220303 9.083860 6.758089 6.509127 7.763362 5.334568 10.650087 4.162195 5.916972 4.556758 5.652316 2.939239 4.766946 3.338451 3.027130 5.663769 4.325492 5.483785 1.100050 8.554953 8.503684 9.834926 9.488776 10.909554 11.369796 10.931129 6.456387 9.351775 6.713679 3.122656 4.596215 6.451003 1.820206 0.000000 9.105537 6.990126 4.770242 6.307608 2.997895 2.132122 8.930048 7.996351 8.564244 6.581350 6.099282 7.116750 4.954646 10.356298 4.141115 6.041939 4.831866 5.106474 3.078273 4.185172 2.982920 2.665110 4.958925 3.801580 4.812932 1.106181 8.520058 8.096242 9.168102 9.025290 10.476875 11.053132 10.790855 6.738484 9.460800 5.952608 4.044368 4.148979 5.744050 1.811437 1.804968 0.000000 0.4168087 0.1328597 0.1075214 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= 282 282 282 282 282 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 14969 LenP2D= 47134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.52D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 280 280 280 280 280 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1221.05960900958 -1221.10469391174 -0.045084902167 -1218.41702183685 2.687672074891 -1221.30131850548 -2.884296668627 -1221.33424004661 -0.032921541136 -1221.38107787439 -0.046837827774 -1221.49771567124 -0.116637796856 -1221.52034036783 -0.022624696585 -1221.52081804581 -0.000477677979 -1221.52100764480 -0.000189598995 -1221.52102586411 -0.000018219310 -1221.52085700341 0.000168860699 -1221.52079899187 0.000058011542 -1221.52086357961 -0.000064587741 -1221.52086646005 -0.000002880436 -1221.52086652638 -0.000000066328 -1221.52086658392 -0.000000057539 -1221.52086658685 -0.000000002934 -1221.52086658743 -0.000000000577 -1221.52086658748 -0.000000000050 -1221.52086658753 -0.000000000058 -1221.52086659 21 1.217344317964e+03 -7.496752348941e+03 2.736816903924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.02395791e-01 -1.24188379e+00 7.89776184e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007483180 0.002774072 -0.028070198 0.030899288 0.061596762 0.041598454 0.030917770 -0.031992541 -0.008830868 -0.036161150 0.061144722 -0.039945461 0.032272411 -0.067892809 -0.026858990 0.007439344 -0.010366032 -0.000737973 -0.005998456 -0.002962893 0.006632886 -0.005982175 -0.000367237 0.011515702 -0.008748859 0.015641662 -0.004784965 -0.003782919 0.005558491 0.000484979 -0.014651218 -0.003093058 -0.002989774 -0.024424532 -0.048800180 -0.033809830 0.016201507 0.009970475 0.003086773 -0.005100630 0.007892231 0.003394619 0.000554546 0.008968047 -0.000693177 0.007531689 -0.000864597 -0.003382729 -0.008210631 -0.000048643 0.002726316 0.030857985 -0.058216539 0.038715851 -0.035292940 0.051656685 0.014856454 -0.015187154 -0.007209826 -0.002567729 -0.009370161 0.000696758 -0.000162212 0.022410527 0.020816271 0.002572001 0.006774017 0.018265028 0.000165800 0.000461092 -0.010144599 -0.000972264 -0.007742070 0.018447638 -0.003145901 0.019286892 -0.009025735 0.000163660 0.000759954 0.001162287 -0.001724812 -0.000655531 0.002175951 -0.001992789 0.003688886 -0.002769540 0.002590795 0.000355975 -0.006345909 0.007708471 0.000792553 0.001866282 0.006011019 0.000276142 0.002943565 -0.003005183 -0.001446317 -0.008792171 -0.000069440 -0.001078919 -0.002612215 0.000107411 -0.007835025 -0.014194816 0.000355764 -0.002303820 -0.001638691 -0.000699242 -0.020248098 0.009652627 0.006780600 0.000458861 -0.001790430 0.000845642 0.001611154 0.001395234 0.000869923 -0.000952548 -0.006977083 0.003427748 -0.000975392 -0.003177224 0.005400133 -0.004885226 -0.003342020 0.004432535 0.067892809 0.018296255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1221.55517893614 -1221.55520853997 -0.000029603829 -1221.55520582552 0.000002714443 -1221.55520922418 -0.000003398652 -1221.55520933854 -0.000000114361 -1221.55520936253 -0.000000023994 -1221.55520936447 -0.000000001936 -1221.55520936466 -0.000000000196 -1221.55520936482 -0.000000000158 -1221.55520936473 0.000000000095 -1221.55520936 10 1.215874405508e+03 -7.449211872534e+03 2.713952581384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810738 -18.792065 -18.782625 -18.767712 -18.764020 -18.753446 -10.016148 -10.002305 -9.999250 -9.997293 -9.993157 -9.981732 -9.952450 -9.949697 -9.949194 -9.947981 -9.944239 -9.943306 -9.935440 -9.934371 -9.931191 -9.927055 -9.925750 -9.925696 -9.906945 -9.902640 -0.994069 -0.985860 -0.960663 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57.405601 57.397763 57.386387 57.392045 57.395453 57.392352 57.400291 57.380714 57.394447 105.843906 105.847511 105.845398 105.842581 105.842905 105.840780 1.215874405508D+03 PT10951S 2017-10-30T17:49:38.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.445160 -0.155541 -0.396262 -0.115167 -0.304880 -0.238266 0.351621 -0.706418 -0.591851 0.566730 0.083147 0.031468 0.178208 -0.789621 -0.010029 -0.714817 0.120829 -0.262361 0.046615 0.328512 0.104832 0.203096 -0.433255 -0.363635 -0.202811 -0.515441 0.237859 0.231805 0.252358 0.288772 0.227224 0.249731 0.215438 0.277872 0.329639 0.289793 0.399955 0.266186 0.243835 0.226756 0.275609 0.217626 0.00000 -18.75345 -10.01615 -10.00230 -9.99925 -9.99729 -9.99316 -9.98173 -9.95245 -9.94970 -9.94919 -9.94798 -9.94424 -9.94331 -9.93544 -9.93437 -9.93119 -9.92705 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6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13239 0.85939 0.94726 0.92843 1.30035 1.13112 0.99630 0.50922 0.35335 0.28960 1.13256 0.85911 0.97852 0.87335 1.27543 1.08747 0.99720 0.39847 0.29879 0.28395 1.13230 0.85941 0.94924 0.89554 1.11820 1.10817 1.22813 0.27105 0.33573 0.48397 1.13256 0.85910 0.97864 0.87593 1.27969 1.10971 0.96712 0.37196 0.25966 0.33344 1.13247 0.85925 0.95849 0.90793 1.27461 1.07474 1.03498 0.43946 0.25995 0.40507 1.13230 0.85942 0.94266 0.89557 1.19097 1.06976 1.17481 0.38506 0.22696 0.37556 1.17454 0.81395 0.74495 0.46916 0.89381 0.88469 0.70238 0.01895 0.05443 -0.05818 1.17424 0.81407 0.71839 0.71227 0.86566 0.90399 0.91916 0.09981 0.21711 0.25653 1.17423 0.81408 0.72542 0.66467 0.86943 0.88381 0.94463 0.10643 0.12282 0.23380 1.17442 0.81375 0.75868 0.41709 0.90711 0.92427 0.73863 -0.12627 -0.28624 0.16191 1.17429 0.81365 0.74732 0.50376 0.90796 0.90868 0.80328 -0.12146 -0.04857 0.17983 1.17463 0.81370 0.78865 0.39468 0.89699 0.80664 0.75170 0.09524 0.13629 0.11891 1.17434 0.81361 0.74912 0.52602 0.91614 0.90929 0.77908 -0.10516 -0.13529 0.18854 1.17424 0.81425 0.72556 0.70702 0.86223 0.92691 0.92546 0.13514 0.23627 0.24924 1.17421 0.81378 0.73717 0.51091 0.89793 0.91014 0.83849 -0.04077 -0.10179 0.25019 1.17431 0.81396 0.74654 0.59535 0.90639 0.94382 0.79068 0.25499 0.21135 0.25011 1.17446 0.81377 0.77395 0.35416 0.93252 0.82365 0.76733 0.06291 0.02441 0.17817 1.17454 0.81359 0.78159 0.42019 0.91799 0.86398 0.70852 0.21777 0.14382 0.17548 1.17454 0.81362 0.77938 0.39359 0.92198 0.85969 0.71082 0.09803 0.02191 0.16607 1.17435 0.81372 0.75063 0.50014 0.90670 0.91975 0.77646 -0.15685 -0.20639 0.21240 1.17427 0.81377 0.74157 0.49178 0.89872 0.90507 0.82549 -0.08890 -0.12478 0.25740 1.17448 0.81380 0.77411 0.34301 0.88873 0.83495 0.79234 0.00386 -0.01754 0.17680 1.17437 0.81396 0.75277 0.58846 0.92959 0.94751 0.73867 0.09420 0.17430 0.21052 1.17438 0.81401 0.75481 0.56467 0.95227 0.89999 0.76329 0.17202 0.03237 0.22699 1.17442 0.81409 0.75797 0.53831 0.92738 0.93851 0.73633 -0.00442 0.08849 0.23274 1.17438 0.81430 0.75128 0.69561 0.97238 0.82032 0.83475 0.19552 0.12579 0.13132 0.51325 0.24934 0.50659 0.25819 0.50749 0.24865 0.49862 0.21726 0.50921 0.27316 0.50781 0.24469 0.51023 0.27760 0.51067 0.21617 0.48955 0.17936 0.50852 0.19331 0.43700 0.17689 0.50967 0.22528 0.51421 0.24153 0.51337 0.25075 0.50532 0.21267 0.51179 0.27066 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.447414 -0.184836 -0.381740 -0.167807 -0.346941 -0.253080 0.301316 -0.681215 -0.539302 0.516655 0.131261 0.022569 0.184320 -0.756339 0.009738 -0.687499 0.094653 -0.217457 0.060374 0.309089 0.105622 0.215461 -0.424355 -0.354816 -0.203807 -0.515651 0.237418 0.235214 0.243859 0.284126 0.217626 0.247502 0.212168 0.273162 0.331086 0.298173 0.386107 0.265056 0.244262 0.235884 0.282006 0.217549 0.00000 -3.95595762e-01 -9.26139537e-01 4.95241940e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0055 -2.3540 1.2588 2.8525 -111.7916 -155.8613 -154.3858 17.2010 5.5123 -6.4770 28.8880 -15.1817 -13.7062 17.2010 5.5123 -6.4770 -73.5599 30.5080 -32.0398 39.0819 -4.7072 27.4261 12.6481 -22.3916 -16.4925 -25.8497 -8627.9139 -2836.9126 -539.4964 220.7614 138.3479 91.7609 -49.8479 58.7495 1.2426 -1786.1304 -1663.5603 -583.7941 -50.1275 59.5958 5.7217 0 -1221.5552094 5.932E-9 5.005E-5 21.4774942,-11.2872536,-10.1902406,12.7885534,4.0982782,-4.8155166 C01 [X(C20H16O6)] -0.3955958 -0.9261395 0.4952419 @ 0.000007602 0.000007306 0.000061874 -0.000036881 -0.000092170 -0.000075344 -0.000166108 0.000023283 0.000037950 0.000054799 -0.000079788 0.000051936 -0.000085203 0.000096284 -0.000067888 -0.000027180 0.000047351 0.000057178 0.000022752 -0.000004843 -0.000015718 0.000003839 0.000001679 0.000018357 0.000034130 0.000033599 -0.000039280 -0.000004400 -0.000059669 -0.000003713 0.000116345 0.000005800 -0.000030989 -0.000031775 0.000106030 0.000098964 0.000004368 -0.000029634 -0.000014656 -0.000018212 0.000003675 -0.000016868 -0.000038122 0.000046657 -0.000001673 -0.000053489 0.000067900 0.000015964 0.000098706 -0.000070403 -0.000030606 -0.000146416 0.000085609 -0.000056783 0.000091285 -0.000104702 0.000115042 0.000102508 0.000018112 0.000002979 -0.000004377 -0.000003555 -0.000040326 -0.000101604 -0.000028539 -0.000023863 -0.000063086 -0.000026993 0.000030596 0.000027864 0.000069230 -0.000033369 0.000061579 -0.000049776 0.000004874 0.000062655 -0.000092917 0.000024203 -0.000001199 -0.000006913 -0.000012011 -0.000006887 -0.000009475 -0.000016909 -0.000010685 -0.000019601 0.000004315 -0.000009260 0.000004030 0.000005276 0.000003061 -0.000005753 -0.000014620 -0.000005363 -0.000005548 0.000002509 -0.000002220 0.000008621 0.000000885 0.000006276 -0.000006828 -0.000002919 -0.000007010 0.000009463 -0.000005748 0.000012954 0.000002861 0.000006641 0.000124724 0.000029389 -0.000049430 -0.000003041 -0.000014427 0.000010373 -0.000006651 0.000001010 0.000010669 0.000021992 0.000044128 0.000007148 -0.000019340 0.000053442 0.000027503 -0.000008930 -0.000053923 -0.000042525 336.21039999999977 AuxInfo=1/0/N:14,26,25,23,24,16,8,9,10,20,17,12,22,11,21,15,13,18,19,7,3,2,4,5,1,6/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:42OO1OO1O1OCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s10;s2s9s11;s11;s7;s13;s10;s3s15s16;s4s13;s5s15;s18;s19s20;s6s21;s20;s22;s23s24;s6;s8;s8;s9;s9;s14;s14;s14;s16;s1;s23;s3;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000197268 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:14,26,25,23,24,16,8,9,10,20,17,12,22,11,21,15,13,18,19,7,3,2,4,5,1,6/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:42OO1OO1O1OCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s10;s2s9s11;s11;s7;s13;s10;s3s15s16;s4s13;s5s15;s18;s19s20;s6s21;s20;s22;s23s24;s6;s8;s8;s9;s9;s14;s14;s14;s16;s1;s23;s3;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11923.inp" -scrdir="/scratch/" chk=000197268-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 000197268 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000159 0.000050 0.027829 0.004640 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.384426e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2297.8296999773 292 688 292 92 92 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:14,26,25,23,24,16,8,9,10,20,17,12,22,11,21,15,13,18,19,7,3,2,4,5,1,6/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:42OO1OO1O1OCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s10;s2s9s11;s11;s7;s13;s10;s3s15s16;s4s13;s5s15;s18;s19s20;s6s21;s20;s22;s23s24;s6;s8;s8;s9;s9;s14;s14;s14;s16;s1;s23;s3;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.486179 0.000000 5.946652 6.430284 0.000000 4.815162 2.908828 6.012497 0.000000 7.192852 6.620037 2.509702 5.412293 0.000000 9.449315 7.697965 5.417132 6.180354 2.977758 0.000000 1.486308 3.726922 6.085019 4.957179 7.417814 9.577058 0.000000 2.484768 3.901132 4.944571 5.252710 6.554715 8.875708 1.555863 0.000000 2.399039 2.433014 6.550584 3.941252 7.407785 9.155041 1.549327 2.550464 0.000000 2.933968 3.538081 3.684094 4.297862 5.061434 7.372243 2.535739 1.518351 2.974837 0.000000 3.235825 2.420310 4.215967 2.925837 4.856965 6.720727 2.913686 2.531793 2.582397 1.431503 0.000000 3.271472 1.261584 5.704158 2.899256 6.228726 7.755192 2.599618 2.819420 1.528885 2.491025 1.503520 0.000000 4.298343 3.066883 3.737922 2.415325 3.698622 5.357289 4.260161 3.834076 3.839862 2.459827 1.414619 2.577140 0.000000 2.472920 4.818291 7.380074 6.350360 8.891573 11.091599 1.540932 2.557200 2.552659 3.902211 4.404864 3.880016 5.780274 0.000000 5.037662 4.395009 2.456238 3.627328 2.391106 4.573848 5.114109 4.365405 5.021985 2.847541 2.466237 3.864600 1.427132 6.612347 0.000000 3.869855 4.734473 2.395372 5.057360 4.222535 6.852587 3.752212 2.549716 4.361627 1.402887 2.457809 3.790793 2.837644 5.010723 2.472160 0.000000 4.845005 5.088397 1.370417 4.809318 2.805959 5.503491 4.897800 3.851777 5.225254 2.449689 2.846026 4.336975 2.471986 6.275642 1.440997 1.417041 0.000000 5.054916 3.172713 4.939508 1.268089 4.199343 5.087298 5.141740 5.058955 4.361857 3.833578 2.544603 3.079983 1.498210 6.632895 2.497758 4.313534 3.811138 0.000000 6.395620 5.407191 2.881597 4.149382 1.303858 3.138648 6.554110 5.835993 6.349461 4.318091 3.822457 5.093375 2.534859 8.065977 1.472950 3.809476 2.511487 2.914549 0.000000 6.462226 4.428832 5.163785 2.410107 3.677286 3.787876 6.598194 6.374911 5.852340 5.024104 3.868346 4.514866 2.565125 8.103846 2.889538 5.199174 4.329015 1.500416 2.490995 0.000000 7.063794 5.361631 4.354068 3.705906 2.427902 2.536494 7.202897 6.696179 6.693523 5.220577 4.360063 5.330045 2.954698 8.730664 2.546341 5.014742 3.854350 2.566219 1.474395 1.440760 0.000000 8.485998 6.601116 5.317407 4.871549 2.980527 1.387883 8.637813 8.108171 8.087134 6.625485 5.782105 6.694814 4.384386 10.163378 3.889026 6.328054 5.075508 3.857304 2.575964 2.464049 1.437734 0.000000 7.404383 5.065983 6.542632 2.808632 4.856029 4.217267 7.572049 7.534775 6.639677 6.272827 5.007903 5.362778 3.833450 9.030465 4.293731 6.563595 5.731612 2.483873 3.787624 1.407621 2.481497 2.842594 0.000000 9.203373 7.040376 6.665257 5.056668 4.353377 2.338626 9.389907 9.042524 8.661118 7.610282 6.590882 7.284872 5.219326 10.904425 5.015966 7.486207 6.312094 4.317912 3.841228 2.818644 2.473498 1.422886 2.439371 0.000000 8.732466 6.389406 7.186315 4.218236 5.122505 3.652022 8.928166 8.798915 8.035562 7.466023 6.275750 6.724844 5.006387 10.404458 5.181191 7.589733 6.587474 3.793923 4.313070 2.443033 2.859942 2.459891 1.413884 1.403322 0.000000 9.526466 7.771586 4.869674 6.750429 2.781421 1.475444 9.504453 8.593729 9.208836 7.128032 6.687051 7.801228 5.454725 10.966056 4.491629 6.463185 5.138351 5.546358 3.206515 4.489346 3.133674 2.503168 5.194994 3.650769 4.859774 0.000000 2.780642 5.004579 4.931766 6.172945 6.863759 9.404658 2.198850 1.106392 3.513854 2.166646 3.437404 3.902404 4.605765 2.780960 4.878072 2.660037 4.068544 5.911661 6.324201 7.163429 7.344040 8.737560 8.382340 9.755548 9.604379 9.047455 0.000000 3.433178 3.792069 5.461054 5.692050 7.031838 9.192745 2.176418 1.109408 2.806789 2.167077 2.977286 2.978935 4.286253 2.780027 4.859822 3.148577 4.391587 5.484837 6.289474 6.766050 7.085327 8.458372 7.898039 9.387957 9.149564 8.804770 1.776644 0.000000 3.309447 2.566779 7.410520 4.652294 8.276122 9.891938 2.204390 3.123504 1.103926 3.779129 3.423813 2.140271 4.678048 2.608431 5.887541 5.177776 6.089056 5.130926 7.193549 6.584757 7.466443 8.823596 7.286406 9.349420 8.676659 9.896292 4.063159 3.010701 0.000000 2.362467 2.916422 7.060586 3.704984 7.728033 9.377319 2.158111 3.416963 1.107506 3.692775 3.125430 2.141512 4.160408 3.022533 5.399723 5.003467 5.741310 4.388540 6.635993 5.874730 6.855367 8.222839 6.507783 8.667289 7.919026 9.595125 4.269819 3.849700 1.781160 0.000000 3.445718 4.780920 7.766278 6.761757 9.286225 11.389357 2.202015 2.823234 2.855147 4.235742 4.719773 4.046707 6.133136 1.105332 6.988585 5.372450 6.655291 7.007582 8.440205 8.459405 9.075756 10.488349 9.380388 11.236880 10.747302 11.174009 3.129293 2.590288 2.521246 3.541188 0.000000 2.711071 5.121276 8.202387 6.480662 9.558639 11.653965 2.178551 3.513459 2.765032 4.707254 4.982496 4.264527 6.302921 1.103793 7.253004 5.870930 7.055738 6.956843 8.668373 8.452935 9.215775 10.640522 9.252817 11.270489 10.652154 11.645196 3.796937 3.785997 2.721971 2.858340 1.792344 0.000000 2.745293 5.764548 7.392208 7.124841 9.135470 11.532426 2.195862 2.822320 3.519254 4.221121 4.995494 4.738689 6.329246 1.107100 6.975467 5.092520 6.430641 7.306526 8.438165 8.741370 9.245761 10.681354 9.748099 11.507324 11.094142 11.346159 2.591301 3.159319 3.693775 3.946229 1.788346 1.789095 0.000000 4.231820 5.653494 2.595851 6.120911 4.851824 7.623259 4.114739 2.789287 5.013769 2.182319 3.459365 4.669837 3.931153 5.137848 3.452226 1.094268 2.159452 5.402045 4.669362 6.255603 5.971441 7.225818 7.630554 8.442115 8.619745 7.113353 2.456296 3.346164 5.768143 5.693308 5.484974 6.075931 4.994283 0.000000 0.992263 5.348710 5.856260 5.639739 7.363189 9.822896 2.039255 2.650168 3.280963 3.205424 3.843310 4.105945 4.853074 2.683187 5.359727 3.856942 4.918169 5.750440 6.716714 7.089268 7.541419 8.952964 8.109263 9.760492 9.391085 9.827947 2.528627 3.662223 4.117311 3.339026 3.697381 3.039775 2.536011 3.972019 0.000000 7.221038 4.761493 7.239110 2.439025 5.780104 5.309470 7.383096 7.556470 6.304443 6.440127 5.080692 5.146493 4.122927 8.769555 4.875925 6.938910 6.290488 2.638088 4.633292 2.152078 3.457536 3.935614 1.093691 3.441669 2.197159 6.257331 8.466056 7.908864 6.881357 6.047197 9.119265 8.873999 9.559711 8.024065 8.008407 0.000000 6.608154 6.726227 1.040483 5.965151 1.562661 4.479824 6.808970 5.763409 7.106696 4.389014 4.636976 6.119848 3.849244 8.180900 2.431806 3.240741 1.939554 4.809968 2.281618 4.732928 3.716644 4.499108 6.050187 5.870380 6.525013 3.984226 5.857997 6.271747 7.984284 7.540576 8.579567 8.948920 8.265478 3.601451 6.599366 6.854235 0.000000 10.279220 8.085517 7.437492 6.132001 5.014226 2.477289 10.473250 10.089817 9.750661 8.642203 7.658415 8.363702 6.280231 11.989532 5.983921 8.446368 7.216933 5.411463 4.712159 3.911962 3.446987 2.155718 3.442216 1.093999 2.186208 3.829278 10.781308 10.419941 10.426863 9.758209 12.312977 12.363666 12.582244 9.366290 10.816944 4.366111 6.569882 0.000000 9.524276 7.066579 8.273917 4.871139 6.189622 4.502908 9.736151 9.711977 8.751630 8.428827 7.182692 7.490765 5.974341 11.179000 6.243533 8.625063 7.658685 4.664094 5.404451 3.436282 3.954488 3.447861 2.181119 2.166082 1.094700 5.763900 10.550746 10.050790 9.341449 8.553154 11.519179 11.351098 11.912469 9.666872 10.223816 2.542789 7.607331 2.521409 0.000000 10.619091 8.741150 5.802131 7.763236 3.797069 2.050961 10.568618 9.623138 10.260119 8.175783 7.751210 8.833563 6.534114 12.016464 5.582877 7.483255 6.170946 6.582751 4.305694 5.458909 4.149636 3.295780 6.016474 4.191687 5.490177 1.100898 10.062133 9.787666 10.915127 10.662027 12.190494 12.710783 12.393589 8.082205 10.912508 7.082177 4.913605 4.094015 6.277861 0.000000 9.152658 7.906087 4.053490 6.895356 2.115113 2.119806 9.203662 8.220303 9.083860 6.758089 6.509127 7.763362 5.334569 10.650088 4.162196 5.916972 4.556759 5.652317 2.939239 4.766946 3.338451 3.027131 5.663769 4.325493 5.483785 1.100050 8.554953 8.503684 9.834926 9.488777 10.909555 11.369796 10.931129 6.456388 9.351776 6.713679 3.122656 4.596215 6.451003 1.820206 0.000000 9.105538 6.990127 4.770242 6.307609 2.997896 2.132122 8.930049 7.996351 8.564244 6.581350 6.099283 7.116751 4.954646 10.356298 4.141116 6.041939 4.831867 5.106475 3.078273 4.185173 2.982921 2.665110 4.958925 3.801580 4.812932 1.106181 8.520058 8.096242 9.168102 9.025291 10.476875 11.053133 10.790856 6.738484 9.460801 5.952608 4.044368 4.148979 5.744050 1.811437 1.804968 0.000000 C20H16O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:14,26,25,23,24,16,8,9,10,20,17,12,22,11,21,15,13,18,19,7,3,2,4,5,1,6/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:42OO1OO1O1OCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s10;s2s9s11;s11;s7;s13;s10;s3s15s16;s4s13;s5s15;s18;s19s20;s6s21;s20;s22;s23s24;s6;s8;s8;s9;s9;s14;s14;s14;s16;s1;s23;s3;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4168086 0.1328597 0.1075214 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= 17766 NPrTT= 92400 LenC2= 14969 LenP2D= 47134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.52D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 280 280 280 280 280 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1221.09994825700 -1221.12871675119 -0.028768494196 -1218.39854672907 2.730170022122 -1221.29239671779 -2.893849988717 -1221.31606127525 -0.023664557465 -1221.44523738361 -0.129176108356 -1221.50275147950 -0.057514095888 -1221.55400679337 -0.051255313877 -1221.55480384239 -0.000797049015 -1221.55522223137 -0.000418388986 -1221.55526650049 -0.000044269115 -1221.55527496850 -0.000008468010 -1221.55519970398 0.000075264520 -1221.55511580781 0.000083896165 -1221.55520456253 -0.000088754721 -1221.55520948986 -0.000004927326 -1221.55520962345 -0.000000133595 -1221.55520969308 -0.000000069625 -1221.55520970475 -0.000000011668 -1221.55520970610 -0.000000001356 -1221.55520970634 -0.000000000236 -1221.55520970634 -0.000000000002 -1221.55520971 22 1.215874390724e+03 -7.449211884176e+03 2.713952583768e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589347. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 1.44D+03 2.18D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 4.08D+02 2.56D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.22D+00 8.86D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 6.94D-04 1.73D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 105 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 1.35D-07 2.08D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 16 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 2.09D-11 3.93D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 6.52D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 628 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.613 14.548 273.032 6.644 1.027 129.177 751.682 -5.787 678.963 23.613 -15.907 236.483 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5487.200S 2017-10-30T18:15:51.000+01:00 -18.81074 -18.79207 -18.78262 -18.76771 -18.76402 -18.75344 -10.01615 -10.00230 -9.99925 -9.99729 -9.99316 -9.98173 -9.95245 -9.94970 -9.94919 -9.94798 -9.94424 -9.94331 -9.93544 -9.93437 -9.93119 -9.92706 -9.92575 -9.92570 -9.90694 -9.90264 -0.99407 -0.98586 -0.96066 -0.95825 -0.94852 -0.93754 -0.81932 -0.80612 -0.76595 -0.73745 -0.71378 -0.71313 -0.70536 -0.67002 -0.65856 -0.64919 -0.62578 -0.60104 -0.58790 -0.57545 -0.54522 -0.53357 -0.51294 -0.50830 -0.49409 -0.47522 -0.46657 -0.46335 -0.45068 -0.44120 -0.43238 -0.42834 -0.42306 -0.41726 -0.41463 -0.40314 -0.40258 -0.39212 -0.38996 -0.38475 -0.37737 -0.37345 -0.36940 -0.36593 -0.36279 -0.35874 -0.35265 -0.34502 -0.34251 -0.34019 -0.33109 -0.32020 -0.31882 -0.31221 -0.30570 -0.28941 -0.28578 -0.27766 -0.25866 -0.24956 -0.23772 -0.23309 -0.22237 -0.21676 -0.21458 -0.19942 -0.14523 -0.10258 -0.07594 -0.06652 -0.03422 -0.00678 0.00073 0.02974 0.03166 0.07085 0.07324 0.07746 0.08960 0.09325 0.10036 0.10388 0.11385 0.11491 0.12091 0.12427 0.13280 0.13550 0.14152 0.14373 0.14961 0.15411 0.16061 0.16260 0.16701 0.17237 0.17868 0.18423 0.19064 0.19186 0.19617 0.20231 0.20745 0.21035 0.21440 0.22315 0.22836 0.23038 0.23863 0.24398 0.24837 0.25343 0.25926 0.26057 0.26806 0.27200 0.27662 0.28317 0.29363 0.29909 0.30458 0.31002 0.31238 0.32114 0.32455 0.33170 0.33341 0.33623 0.34140 0.34641 0.35294 0.35485 0.35873 0.36558 0.36641 0.37062 0.37656 0.37964 0.38392 0.38885 0.39441 0.40318 0.40859 0.40992 0.41832 0.42519 0.42988 0.44305 0.44470 0.45345 0.46839 0.46950 0.47815 0.48725 0.48957 0.50253 0.50486 0.50957 0.52264 0.52697 0.53131 0.55133 0.56077 0.56841 0.57387 0.57604 0.58542 0.59488 0.60698 0.62562 0.63263 0.64029 0.64530 0.66404 0.67574 0.69485 0.70051 0.70353 0.71541 0.72745 0.76173 0.76703 0.77615 0.80304 0.80624 0.81892 0.83826 0.84842 0.85192 0.86134 0.86722 0.87497 0.89153 0.89414 0.90346 0.91992 0.93414 0.93749 0.94021 0.94928 0.96047 0.97207 0.97747 0.98813 0.99918 1.00956 1.02287 1.02907 1.04867 1.05996 1.06583 1.08233 1.09699 1.10561 1.11569 1.12413 1.13262 1.13496 1.13925 1.14910 1.15953 1.17308 1.19332 1.20421 1.21546 1.22331 1.24558 1.25884 1.27175 1.27728 1.37342 1.37859 1.43121 1.45778 1.65518 1.69639 1.70642 1.74387 1.75828 1.77569 22.24254 22.42441 22.49941 22.50724 22.51273 22.53460 22.55544 22.57644 22.59661 22.60573 22.62460 22.63734 22.64899 22.67727 22.68639 22.69763 22.72653 22.73233 22.76335 22.81449 41.52003 41.52665 41.53633 41.54535 41.54964 41.56962 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.447411 -0.184838 -0.381736 -0.167808 -0.346961 -0.253092 0.301265 -0.681166 -0.539270 0.516642 0.131278 0.022581 0.184260 -0.756333 0.009750 -0.687517 0.094657 -0.217454 0.060433 0.309102 0.105597 0.215482 -0.424370 -0.354820 -0.203804 -0.515621 0.237412 0.235204 0.243853 0.284115 0.217628 0.247500 0.212168 0.273168 0.331087 0.298176 0.386106 0.265059 0.244263 0.235883 0.281995 0.217537 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O C C C C C C C C C C C C C C C C C C C C -0.116324 -0.184838 0.004370 -0.167808 -0.346961 -0.253092 0.301265 -0.208550 -0.011302 0.516642 0.131278 0.022581 0.184260 -0.079036 0.009750 -0.414349 0.094657 -0.217454 0.060433 0.309102 0.105597 0.215482 -0.126194 -0.089762 0.040459 0.219794 0.00000 3.84170519e-01 9.30399695e-01 4.96218388e-01 3.90613491e+02 1.45477749e+01 2.73032132e+02 6.64351670e+00 1.02682454e+00 1.29177046e+02 -8.3430 -5.4302 -1.8991 -0.0009 -0.0006 0.0005 26.6047 40.0701 52.8082 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5775 40.0599 52.7870 64.8815 83.7165 104.7787 121.8809 138.1040 148.9021 161.4981 192.0200 200.1744 229.5490 236.3968 244.3989 257.6840 267.1956 287.6922 295.9658 310.5833 326.2895 329.6585 339.8776 372.0804 383.8769 408.5948 416.5102 424.5784 455.9867 472.0361 476.7463 491.2817 500.9347 520.0999 523.6152 549.8879 572.2661 593.5562 604.1093 625.7909 652.7492 689.3946 705.6116 731.4609 752.1949 764.4753 791.3591 803.3682 819.7197 843.6090 857.0184 871.6742 885.4557 906.5980 921.1609 936.9848 940.3559 960.4129 963.2876 993.4844 1000.5587 1038.3273 1057.0774 1070.7141 1083.0070 1102.1721 1106.3901 1133.6905 1144.1141 1148.7101 1155.2762 1173.6606 1187.4731 1230.6956 1237.1989 1240.6757 1257.1431 1278.5168 1280.9248 1308.8959 1320.8759 1341.9418 1355.0124 1388.7794 1390.0472 1399.3698 1411.0489 1415.0635 1418.0081 1433.7164 1444.3905 1444.8907 1451.8635 1456.5913 1469.1067 1471.1535 1473.0113 1521.3702 1547.6020 1564.5289 1571.2217 1592.6333 1598.3054 1629.2282 2709.5165 2972.5825 2976.5433 2985.4957 3002.6863 3033.8653 3066.5802 3074.9047 3091.2660 3098.7109 3129.7678 3148.0032 3158.3064 3168.3880 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