Gaussian 09 GINC-KIMIK2034 CBGUSER 000196640 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 354.2306999999998 0 1 AuxInfo=1/0/N:12,19,16,24,18,13,14,15,21,17,25,20,22,23,9,10,11,3,7,8,2,5,4,6,1/CRV:2.3,3.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,22.1,24.1/rA:44SOOOO1O1OO1NNNCC3CCC3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s9s12;s10;s13;s1s16;s1s15;s13;s2s17;s3s19s20;s5s11s15;s4s6s14;s11;s7s8s24;s12;s12;s14;s15;s16;s18;s18;s19;s9;s9;s10;s10;s11;s24;s24;s2;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6215.inp" -scrdir="/scratch/" chk=000196640.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 000196640 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 32 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 24 24 24 17 18 20 41 21 42 23 43 22 23 25 44 25 14 34 35 15 36 37 22 24 38 13 14 26 27 16 19 23 28 18 22 29 17 30 20 31 32 21 33 21 25 39 40 1.7545 1.8143 1.3696 1.0033 1.3788 0.9889 1.3775 0.9949 1.2224 1.2039 1.3754 0.995 1.2047 1.4904 1.0152 1.0196 1.4849 1.0215 1.0177 1.392 1.4711 1.0308 1.5027 1.5416 1.1095 1.1165 1.4005 1.409 1.5316 1.1251 1.5295 1.5479 1.1281 1.3978 1.0991 1.3947 1.1102 1.1106 1.3911 1.0868 1.4203 1.5172 1.1176 1.1271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 20 21 23 25 14 14 34 15 15 36 22 22 24 13 13 13 14 14 26 12 12 16 9 9 9 12 12 23 10 10 10 18 18 22 13 13 17 1 1 16 1 1 1 15 15 31 13 13 21 2 2 17 3 3 19 5 5 11 4 4 6 11 11 11 25 25 39 7 7 8 1 2 3 4 7 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 18 41 42 43 44 34 35 35 36 37 37 24 38 38 14 26 27 26 27 27 16 19 19 12 23 28 23 28 28 18 22 29 22 29 29 17 30 30 16 20 20 15 31 32 31 32 32 21 33 33 17 21 21 19 20 20 11 15 15 6 14 14 25 39 40 39 40 40 8 24 24 103.6504 110.5618 111.7269 112.9895 112.8915 111.0377 110.5465 107.9538 110.6355 110.5486 106.4584 119.7657 121.801 116.1349 111.4747 110.8192 110.6202 110.1075 109.3776 104.1968 120.036 119.7109 120.2531 109.8542 105.6448 113.5615 110.1182 109.8557 107.6832 108.4883 110.8393 107.833 109.646 110.062 109.9411 120.3481 119.784 119.8669 120.7436 118.9598 120.1696 110.6244 111.3011 106.7373 110.1654 111.9487 105.9391 119.058 120.3875 120.5543 118.3826 122.4126 119.1992 124.8274 114.2029 120.9696 121.6109 121.8891 116.3436 120.3277 108.4773 131.1776 111.8869 109.7341 110.1631 109.0383 108.9558 106.9277 120.408 110.1989 129.3582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 17 17 17 41 41 42 42 43 43 44 44 34 34 34 35 35 35 36 36 36 37 37 37 24 24 38 38 22 22 22 38 38 38 14 14 26 26 27 27 13 13 13 26 26 26 27 27 27 12 12 19 19 12 12 16 16 9 9 12 12 28 28 10 10 10 22 22 22 29 29 29 10 10 18 18 29 29 13 13 30 30 1 1 16 16 13 13 33 33 2 2 17 17 11 11 39 39 40 40 1 1 1 1 1 2 2 3 3 4 4 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 24 24 17 17 18 18 18 20 20 21 21 23 23 25 25 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 24 24 24 24 24 24 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 23 23 23 23 23 23 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 25 25 16 20 15 31 32 17 21 19 20 6 14 8 24 12 23 28 12 23 28 18 22 29 18 22 29 5 15 5 15 25 39 40 25 39 40 16 19 16 19 16 19 9 23 28 9 23 28 9 23 28 17 30 17 30 21 33 21 33 4 6 4 6 4 6 1 31 32 1 31 32 1 31 32 5 11 5 11 5 11 1 20 1 20 2 21 2 21 3 20 3 20 3 19 3 19 7 8 7 8 7 8 97.3221 -86.7675 83.674 -39.1522 -154.3057 -175.92 4.945 2.4736 -177.6387 2.8278 -178.5273 -4.5488 177.4051 56.9682 175.7115 -66.497 176.7605 -64.4961 53.2954 -67.4237 53.0136 173.3981 174.9 -64.6627 55.7218 -8.445 176.0186 -170.5608 13.9028 -114.0187 124.811 7.3432 49.0803 -72.09 170.4422 -87.1034 92.9463 149.8839 -30.0663 34.8329 -145.1174 -165.6832 78.3649 -40.0738 -42.265 -158.2168 83.3444 71.6649 -44.287 -162.7258 -179.8082 0.5691 0.1418 -179.4809 -179.9693 0.1616 0.0805 -179.7886 70.8259 -110.7281 -170.6065 7.8396 -50.8412 127.6048 -171.5359 -48.0517 69.5552 67.2887 -169.227 -51.6201 -53.7688 69.7155 -172.6776 -23.0739 152.449 96.6729 -87.8042 -142.1966 33.3263 175.3776 -0.4834 -5.0 179.1389 5.4938 -175.3427 -178.5718 0.5917 179.9157 0.0351 -0.2155 179.904 -1.1353 178.7572 179.7364 -0.3711 -48.2663 133.9132 73.3056 -104.5149 -170.3225 11.857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 264 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 44 44 44 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= 18528 NPrTT= 94109 LenC2= 15071 LenP2D= 45706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.79D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00095 0.00155 0.00302 0.00333 0.00412 0.00504 0.00596 0.00722 0.01190 0.01522 0.01550 0.01786 0.01926 0.01963 0.01979 0.01989 0.02010 0.02048 0.02099 0.02109 0.02141 0.02166 0.02231 0.02514 0.02931 0.03237 0.03661 0.04032 0.04180 0.04434 0.04463 0.04986 0.04995 0.05119 0.05330 0.05476 0.05631 0.05750 0.06420 0.06513 0.06717 0.07139 0.09476 0.10865 0.11722 0.12905 0.13116 0.14460 0.15280 0.15818 0.15846 0.15927 0.15998 0.16014 0.16020 0.16083 0.16224 0.16559 0.17251 0.17429 0.17905 0.18605 0.20447 0.21423 0.22584 0.23366 0.23475 0.23594 0.23757 0.23947 0.24649 0.24884 0.25088 0.25242 0.25360 0.25693 0.26410 0.27089 0.27401 0.27793 0.28534 0.28947 0.29427 0.30223 0.30626 0.30935 0.31068 0.31639 0.31908 0.32074 0.32553 0.32622 0.32682 0.33020 0.33215 0.33950 0.34269 0.35107 0.35764 0.36301 0.40503 0.42164 0.42978 0.43865 0.44303 0.44491 0.44536 0.45041 0.45245 0.46341 0.47149 0.47400 0.47954 0.48562 0.48707 0.48862 0.49633 0.49737 0.50542 0.52887 0.63000 0.88625 0.97445 1.00547 1.04016 RFO step: Lambda=-2.20862839D-08. 1 2 0.00089192 0.00000048 0.00000038 0.00000003 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 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 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 3.48243 3.60372 2.64987 1.87689 2.67535 1.86446 2.65277 1.88199 2.41136 2.35546 2.66082 1.88279 2.35918 2.79116 1.93314 1.93390 2.78960 1.94738 1.93905 2.59716 2.75099 1.95433 2.87660 2.93201 2.09464 2.08485 2.67551 2.68573 2.90092 2.10981 2.93350 2.93957 2.08939 2.67570 2.06699 2.66712 2.08028 2.08707 2.65411 2.07602 2.68119 2.87500 2.08891 2.09918 1.73382 1.92167 1.95787 1.91213 1.88422 1.99871 1.99949 1.98632 1.92122 1.97406 1.93097 2.11464 2.08754 2.07611 1.97756 1.91366 1.93660 1.87031 1.88683 1.87496 2.11206 2.09822 2.07283 1.92341 1.85005 1.98408 1.94051 1.89716 1.86814 1.87965 1.93346 1.90229 1.94685 1.88340 1.91679 2.12075 2.08591 2.07646 2.10261 2.09999 2.08020 2.00609 1.88343 1.82666 1.89642 1.93966 1.90880 2.09270 2.09474 2.09572 2.11631 2.07937 2.08751 2.18857 1.98236 2.11223 2.15319 2.10256 2.02743 2.13311 1.91373 2.23591 2.01235 1.88755 1.95225 1.89678 1.85557 1.85238 2.12180 1.98091 2.17974 1.45461 -1.71703 1.22852 -0.89041 -2.92213 3.12148 -0.01829 0.01610 -3.13380 0.01566 -3.09671 0.03047 3.13257 0.79644 2.89786 -1.33815 3.13743 -1.04433 1.00284 -1.51316 0.62022 2.73110 2.60012 -1.54968 0.56120 -0.02244 3.12194 -3.05666 0.08772 2.35335 0.22667 -1.80703 -0.89493 -3.02161 1.22788 -1.66607 1.46226 2.52860 -0.62625 0.46027 -2.69459 -2.94042 1.29667 -0.75538 -0.82729 -2.87338 1.35776 1.18884 -0.85725 -2.90930 3.11432 -0.01409 -0.01419 3.14058 -3.11668 0.03383 0.01195 -3.12073 1.21598 -1.89420 -2.97693 0.19607 -0.90735 2.26566 -2.99186 -0.88003 1.22102 1.16624 -3.00512 -0.90407 -0.94066 1.17117 -3.01097 -0.48621 2.65268 1.60745 -1.53685 -2.58848 0.55041 3.11385 0.00196 -0.04085 3.13044 0.04395 -3.09947 -3.12730 0.01247 3.13504 0.00233 -0.01547 3.13500 -0.00862 3.12508 3.13476 -0.01473 0.19951 -2.98310 2.32122 -0.86139 -1.97464 1.12593 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 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0.00001 -0.00001 -0.00005 -0.00001 -0.00004 -0.00086 -0.00094 -0.00079 -0.00087 -0.00089 -0.00097 0.00003 0.00000 0.00005 -0.00004 -0.00007 -0.00001 -0.00005 -0.00008 -0.00002 0.00000 -0.00002 0.00006 0.00004 0.00003 0.00001 0.00001 0.00005 -0.00004 0.00000 -0.00011 0.00003 -0.00016 -0.00002 -0.00015 0.00004 -0.00011 0.00008 0.00028 0.00011 0.00014 -0.00003 -0.00043 -0.00037 -0.00049 -0.00043 -0.00037 -0.00031 -0.00004 -0.00003 0.00004 0.00001 0.00000 0.00000 0.00005 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00004 -0.00005 -0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00004 0.00000 -0.00001 -0.00004 0.00003 -0.00003 0.00007 0.00000 0.00008 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00008 0.00001 -0.00005 -0.00006 -0.00009 0.00000 0.00000 0.00005 -0.00021 -0.00019 -0.00018 0.00002 -0.00006 -0.00010 0.00001 -0.00004 0.00009 -0.00002 0.00005 0.00001 0.00003 0.00002 -0.00009 0.00001 0.00000 -0.00001 0.00005 0.00021 0.00002 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0.00011 0.00016 0.00021 0.00026 0.00019 0.00023 0.00026 0.00007 0.00014 -0.00004 -0.00020 -0.00022 -0.00002 -0.00004 -0.00006 0.00008 -0.00008 0.00005 0.00007 -0.00005 0.00009 -0.00003 -0.00009 0.00002 -0.00017 -0.00006 0.00004 0.00015 3.48239 3.60369 2.64991 1.87690 2.67536 1.86446 2.65282 1.88199 2.41135 2.35543 2.66081 1.88279 2.35915 2.79115 1.93318 1.93394 2.78955 1.94737 1.93905 2.59714 2.75102 1.95430 2.87659 2.93205 2.09464 2.08483 2.67547 2.68576 2.90089 2.10988 2.93350 2.93964 2.08940 2.67572 2.06698 2.66712 2.08028 2.08707 2.65409 2.07602 2.68121 2.87508 2.08892 2.09914 1.73376 1.92158 1.95787 1.91212 1.88427 1.99851 1.99931 1.98614 1.92124 1.97400 1.93087 2.11465 2.08750 2.07619 1.97754 1.91371 1.93661 1.87034 1.88685 1.87487 2.11207 2.09822 2.07282 1.92346 1.85026 1.98409 1.94049 1.89708 1.86796 1.87973 1.93348 1.90221 1.94684 1.88338 1.91680 2.12078 2.08591 2.07642 2.10258 2.10005 2.08017 2.00606 1.88345 1.82664 1.89639 1.93970 1.90882 2.09269 2.09474 2.09572 2.11634 2.07932 2.08752 2.18859 1.98234 2.11223 2.15319 2.10257 2.02742 2.13310 1.91375 2.23592 2.01227 1.88756 1.95214 1.89674 1.85565 1.85254 2.12183 1.98081 2.17980 1.45475 -1.71670 1.22845 -0.89043 -2.92217 3.12165 -0.01811 0.01630 -3.13372 0.01553 -3.09703 0.03039 3.13260 0.79888 2.90044 -1.33566 3.13917 -1.04246 1.00463 -1.51275 0.62069 2.73154 2.60070 -1.54906 0.56180 -0.02215 3.12219 -3.05708 0.08726 2.35223 0.22565 -1.80818 -0.89534 -3.02192 1.22743 -1.66715 1.46114 2.52746 -0.62743 0.45920 -2.69569 -2.93992 1.29689 -0.75488 -0.82672 -2.87309 1.35833 1.18933 -0.85705 -2.90881 3.11425 -0.01404 -0.01423 3.14066 -3.11668 0.03385 0.01191 -3.12075 1.21433 -1.89605 -2.97841 0.19441 -0.90903 2.26378 -2.99159 -0.87977 1.22131 1.16644 -3.00492 -0.90385 -0.94045 1.17137 -3.01074 -0.48610 2.65284 1.60766 -1.53659 -2.58829 0.55064 3.11410 0.00203 -0.04071 3.13040 0.04374 -3.09969 -3.12733 0.01242 3.13498 0.00240 -0.01555 3.13505 -0.00855 3.12503 3.13485 -0.01476 0.19942 -2.98309 2.32105 -0.86145 -1.97460 1.12608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.004005 0.000892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.387542e-08 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 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 24 24 24 17 18 20 41 21 42 23 43 22 23 25 44 25 14 34 35 15 36 37 22 24 38 13 14 26 27 16 19 23 28 18 22 29 17 30 20 31 32 21 33 21 25 39 40 1.8428 1.907 1.4023 0.9932 1.4157 0.9866 1.4038 0.9959 1.276 1.2465 1.408 0.9963 1.2484 1.477 1.023 1.0234 1.4762 1.0305 1.0261 1.3744 1.4558 1.0342 1.5222 1.5516 1.1084 1.1033 1.4158 1.4212 1.5351 1.1165 1.5523 1.5556 1.1057 1.4159 1.0938 1.4114 1.1008 1.1044 1.4045 1.0986 1.4188 1.5214 1.1054 1.1108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 20 21 23 25 14 14 34 15 15 36 22 22 24 13 13 13 14 14 26 12 12 16 9 9 9 12 12 23 10 10 10 18 18 22 13 13 17 1 1 16 1 1 1 15 15 31 13 13 21 2 2 17 3 3 19 5 5 11 4 4 6 11 11 11 25 25 39 7 7 8 1 2 3 4 7 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 18 41 42 43 44 34 35 35 36 37 37 24 38 38 14 26 27 26 27 27 16 19 19 12 23 28 23 28 28 18 22 29 22 29 29 17 30 30 16 20 20 15 31 32 31 32 32 21 33 33 17 21 21 19 20 20 11 15 15 6 14 14 25 39 40 39 40 40 8 24 24 99.3403 110.1038 112.1779 109.5567 107.9581 114.5179 114.5626 113.8075 110.0776 113.1054 110.6364 121.16 119.6069 118.9521 113.3057 109.6447 110.959 107.161 108.1075 107.427 121.0122 120.2193 118.7643 110.203 106.0002 113.6792 111.1832 108.6991 107.0365 107.696 110.779 108.9929 111.5461 107.9109 109.8238 121.5098 119.5136 118.9724 120.4706 120.3205 119.1869 114.9403 107.9124 104.6597 108.6571 111.1342 109.3659 119.9028 120.0195 120.0758 121.2554 119.1389 119.6056 125.396 113.5807 121.0216 123.3688 120.4676 116.1634 122.2184 109.6489 128.108 115.299 108.1489 111.8557 108.6773 106.3163 106.1333 121.5699 113.4979 124.8896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 17 17 17 41 41 42 42 43 43 44 44 34 34 34 35 35 35 36 36 36 37 37 37 24 24 38 38 22 22 22 38 38 38 14 14 26 26 27 27 13 13 13 26 26 26 27 27 27 12 12 19 19 12 12 16 16 9 9 12 12 28 28 10 10 10 22 22 22 29 29 29 10 10 18 18 29 29 13 13 30 30 1 1 16 16 13 13 33 33 2 2 17 17 11 11 39 39 40 1 1 1 1 1 2 2 3 3 4 4 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 24 17 17 18 18 18 20 20 21 21 23 23 25 25 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 22 24 24 24 24 24 24 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 23 23 23 23 23 23 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 25 16 20 15 31 32 17 21 19 20 6 14 8 24 12 23 28 12 23 28 18 22 29 18 22 29 5 15 5 15 25 39 40 25 39 40 16 19 16 19 16 19 9 23 28 9 23 28 9 23 28 17 30 17 30 21 33 21 33 4 6 4 6 4 6 1 31 32 1 31 32 1 31 32 5 11 5 11 5 11 1 20 1 20 2 21 2 21 3 20 3 20 3 19 3 19 7 8 7 8 7 83.3429 -98.3783 70.3888 -51.0166 -167.4254 178.8477 -1.0482 0.9224 -179.5534 0.8974 -177.4287 1.7458 179.483 45.6324 166.0354 -76.6706 179.7612 -59.8357 57.4583 -86.6976 35.5362 156.4806 148.9759 -88.7902 32.1542 -1.2857 178.8742 -175.1337 5.0261 134.837 12.9871 -103.5352 -51.2755 -173.1254 70.3523 -95.4585 83.7815 144.8782 -35.8817 26.3714 -154.3885 -168.4736 74.2937 -43.2799 -47.3999 -164.6326 77.7937 68.1156 -49.1171 -166.6907 178.4377 -0.8073 -0.8132 179.9418 -178.5724 1.9382 0.6846 -178.8048 69.6704 -108.5297 -170.5657 11.2341 -51.9872 129.8126 -171.4211 -50.422 69.9591 66.8204 -172.1804 -51.7994 -53.896 67.1031 -172.5158 -27.8576 151.9875 92.1 -88.0549 -148.3089 31.5362 178.4103 0.1121 -2.3407 179.3611 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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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.2306999999998 AuxInfo=1/0/N:12,19,16,24,18,13,14,15,21,17,25,20,22,23,9,10,11,3,7,8,2,5,4,6,1/CRV:2.3,3.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,22.1,24.1/rA:44SOOOO1O1OO1NNNCC3CCC3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s9s12;s10;s13;s1s16;s1s15;s13;s2s17;s3s19s20;s5s11s15;s4s6s14;s11;s7s8s24;s12;s12;s14;s15;s16;s18;s18;s19;s9;s9;s10;s10;s11;s24;s24;s2;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.916952 0.000000 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0 0 0 0 354.2306999999998 AuxInfo=1/0/N:12,19,16,24,18,13,14,15,21,17,25,20,22,23,9,10,11,3,7,8,2,5,4,6,1/CRV:2.3,3.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,22.1,24.1/rA:44SOOOO1O1OO1NNNCC3CCC3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s9s12;s10;s13;s1s16;s1s15;s13;s2s17;s3s19s20;s5s11s15;s4s6s14;s11;s7s8s24;s12;s12;s14;s15;s16;s18;s18;s19;s9;s9;s10;s10;s11;s24;s24;s2;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.094798 0.000000 5.192571 2.668987 0.000000 6.756040 7.513362 7.164494 0.000000 4.395287 4.967964 7.278920 8.775062 0.000000 5.083710 6.564367 6.774901 2.321641 7.905941 0.000000 5.448027 3.158481 4.753377 10.036467 4.685109 9.362758 0.000000 6.734242 5.153595 7.021410 11.987747 4.975883 11.159774 2.319856 0.000000 7.512495 7.930949 6.933790 2.878895 10.530311 3.348867 10.821347 12.936683 0.000000 4.200727 4.959874 6.565370 6.177986 2.804095 5.715132 5.865892 7.029947 8.270485 0.000000 3.408456 2.857991 5.320165 8.575829 2.333739 7.608288 2.717451 3.688957 9.765184 3.693665 0.000000 5.386694 5.767873 5.057790 3.769323 8.893459 2.911995 8.827832 10.882852 2.484300 7.087432 7.812696 0.000000 4.166896 4.246096 3.781022 4.369094 7.641139 3.348605 7.321178 9.368174 3.843142 6.098969 6.377569 1.522229 0.000000 6.152764 6.513107 5.711847 2.403408 9.096527 2.504382 9.384342 11.478787 1.477020 6.910839 8.291423 1.551552 2.567750 0.000000 2.922844 3.615033 5.540993 6.429306 2.461900 5.601781 4.798989 6.082576 8.076897 1.476190 2.488760 6.501814 5.312128 6.638954 0.000000 2.836749 3.732829 4.213475 4.714071 6.573325 3.172982 6.809090 8.661983 4.794485 5.237545 5.448513 2.557836 1.415817 3.470332 4.336983 0.000000 1.842825 2.451948 3.683640 5.723537 5.469411 4.323126 5.471823 7.258927 6.095910 4.606964 4.106004 3.866806 2.470795 4.701135 3.428287 1.415918 0.000000 1.907005 3.941016 5.915126 6.079174 3.331435 4.750108 5.764925 6.983948 7.551607 2.445815 3.308682 5.870087 4.800241 6.170576 1.552341 3.568832 2.858915 0.000000 4.682367 3.725567 2.506065 5.169556 7.754573 4.602733 6.627038 8.808572 4.569655 6.384317 6.209499 2.552417 1.421229 3.360071 5.521880 2.441516 2.840061 5.363994 0.000000 2.830916 1.402252 2.371599 6.338065 5.632038 5.339358 4.520807 6.539756 6.563522 4.973347 3.854139 4.366251 2.844273 5.162326 3.745351 2.438422 1.411381 3.728353 2.457564 0.000000 4.151040 2.432471 1.415737 6.090765 6.847418 5.446302 5.246117 7.438801 5.902498 5.877188 5.074670 3.840904 2.445963 4.600875 4.839570 2.802850 2.446148 4.917243 1.404494 1.418825 0.000000 3.418425 3.721983 6.028984 7.977714 1.276039 7.075135 3.928001 4.753145 9.518550 2.495628 1.374359 7.778025 6.466758 8.061205 1.555552 5.450252 4.285100 2.569657 6.513211 4.361766 5.576747 0.000000 5.772173 6.696564 6.447521 1.403783 8.410190 1.246457 9.463933 11.412457 2.405845 6.059895 7.980940 2.546601 3.202489 1.535102 6.005381 3.511539 4.681601 5.426028 4.236241 5.425416 5.231825 7.513757 0.000000 4.522300 3.799205 6.223182 10.031318 2.835308 9.023270 2.450599 2.458863 11.162386 4.919729 1.455760 9.134345 7.667404 9.691081 3.859376 6.743282 5.355693 4.606349 7.413114 5.001638 6.182094 2.465478 9.420518 0.000000 5.585543 3.990044 5.998632 10.749577 4.114211 9.915911 1.408043 1.248423 11.709589 5.936311 2.515311 9.673226 8.164497 10.247616 4.910592 7.447023 6.050285 5.814747 7.650113 5.354754 6.303057 3.673148 10.164596 1.521386 0.000000 6.202279 6.234352 5.116720 4.550023 9.779981 3.958835 9.272424 11.384802 2.600295 8.055277 8.526939 1.108437 2.163401 2.156578 7.410062 3.394333 4.587703 6.844763 2.708061 4.860399 4.082610 8.618898 3.466271 9.793958 10.207170 0.000000 5.351308 6.261939 5.896218 4.030119 9.099849 2.643354 9.379672 11.320052 2.778344 7.361550 8.138104 1.103255 2.176190 2.165298 6.772395 2.701254 4.102515 5.905093 3.432187 4.877060 4.597697 8.041762 2.679923 9.444496 10.110660 1.782776 0.000000 6.280882 6.169939 5.112959 2.568606 8.854006 3.219720 8.862500 11.027685 2.180052 6.634333 7.985243 2.182775 2.688679 1.116461 6.401003 3.708316 4.710722 6.196032 3.029520 4.898722 4.176900 7.796145 2.146459 9.376727 9.812006 2.601640 3.074003 0.000000 3.037119 2.901442 4.516779 6.032148 3.298786 5.384918 4.394027 6.042968 7.478125 2.112816 2.617303 5.870980 4.610472 6.013891 1.105657 3.848403 2.928531 2.165163 4.619656 2.943400 3.882908 2.192888 5.593057 4.054647 4.820396 6.698930 6.294431 5.651078 0.000000 2.949056 4.615148 5.306586 4.546897 6.778476 2.584884 7.610634 9.321938 4.759942 5.371048 5.951567 2.761610 2.174106 3.572496 4.605692 1.093802 2.168318 3.533510 3.433951 3.424917 3.896636 5.775123 3.275102 7.245187 8.111004 3.716770 2.487153 4.072334 4.349532 0.000000 2.477870 4.473949 6.036353 5.048817 4.229771 3.729134 6.583356 7.967711 6.650914 2.595026 4.280278 5.187487 4.323375 5.320254 2.171394 3.176825 2.912488 1.100836 5.073184 3.934582 4.906613 3.507239 4.431212 5.638513 6.771336 6.227733 5.188537 5.416026 2.525619 2.976002 0.000000 2.433615 4.803420 6.949461 6.811875 3.139696 5.373602 6.310025 7.202708 8.386000 2.793296 3.663262 6.758309 5.768037 7.060944 2.205864 4.464407 3.797237 1.104431 6.412853 4.719730 5.966573 2.769606 6.189212 4.750316 6.121292 7.756411 6.665964 7.169810 3.092558 4.245252 1.799423 0.000000 5.780674 4.604996 2.782562 5.373953 8.728541 5.156974 7.319640 9.562802 4.361616 7.262351 7.159613 2.761376 2.188385 3.395342 6.489979 3.440880 3.938558 6.412394 1.098582 3.451073 2.173930 7.488602 4.567247 8.330294 8.441110 2.526996 3.768696 2.926224 5.536204 4.347423 6.067519 7.472520 0.000000 7.978249 8.173363 6.923203 3.867083 11.174743 4.211600 11.092574 13.252820 1.022976 9.025167 10.230874 2.651764 4.050462 2.117095 8.720532 5.170049 6.456583 8.209240 4.599010 6.801072 5.989797 10.104794 3.333694 11.588857 12.046380 2.321027 3.011427 2.644810 8.051909 5.240897 7.375882 9.078594 4.198264 0.000000 8.177189 8.579710 7.559313 2.601669 10.887526 3.717431 11.354015 13.475251 1.023378 8.468394 10.271510 3.412059 4.656199 2.117912 8.444347 5.553720 6.804352 8.008882 5.308509 7.250160 6.588894 9.931682 2.659280 11.693705 12.245059 3.575165 3.719693 2.532635 7.863861 5.498175 7.054113 8.825743 5.063656 1.714343 0.000000 4.660250 5.637244 7.450443 7.015802 2.348081 6.471754 6.194949 7.032710 9.188179 1.030509 3.884519 8.004109 7.019797 7.850111 2.070155 6.061641 5.372538 2.873561 7.345496 5.787710 6.788857 2.536543 6.917588 4.906320 6.036306 8.993629 8.203805 7.623430 2.946293 6.105349 3.182915 2.828604 8.251910 9.966745 9.374499 0.000000 4.931150 5.134395 6.439529 6.187704 3.297852 6.086704 5.802159 7.075211 8.334565 1.026100 4.020440 7.298360 6.320661 6.989979 2.102580 5.654388 5.047803 3.316009 6.435457 5.184570 5.908576 2.975958 6.232792 5.206517 6.008501 8.210638 7.704070 6.560963 2.307546 5.917173 3.378135 3.791010 7.211992 9.073056 8.457731 1.691203 0.000000 2.965303 1.826194 4.350366 8.107377 3.247622 7.117052 2.559570 4.054206 9.049157 3.986603 1.034189 7.008117 5.531717 7.581606 2.620628 4.692503 3.311491 3.263490 5.275821 2.882656 4.096295 2.088740 7.423659 2.155546 2.819143 7.654757 7.380561 7.268311 2.379596 5.317688 4.124848 3.858188 6.217535 9.446315 9.608588 4.402703 4.272139 0.000000 5.165441 4.770849 7.159784 10.444373 2.366129 9.500666 3.247495 2.730125 11.806025 4.860311 2.084141 9.884275 8.456915 10.332827 4.069199 7.482776 6.141049 4.910294 8.272419 5.897892 7.087102 2.526892 9.931946 1.105402 2.147940 10.607892 10.170737 10.014301 4.466530 7.900448 5.944000 4.876719 9.198435 12.299299 12.277449 4.632273 5.137802 3.017115 0.000000 4.429641 4.076909 6.612947 10.496320 3.432609 9.270199 3.101824 2.781303 11.476039 5.599050 2.134763 9.326324 7.868048 10.025015 4.432791 6.860518 5.470904 4.844130 7.696451 5.240106 6.492676 3.110028 9.766650 1.110839 2.120888 9.967223 9.537994 9.811942 4.697310 7.292384 5.918664 4.863926 8.650197 11.871528 12.075565 5.549458 6.027139 2.621258 1.771522 0.000000 4.086261 0.993207 2.131142 7.951891 5.557812 7.216081 2.841769 5.026136 8.248836 5.565945 3.381841 6.161682 4.665680 6.866683 4.321795 4.415687 3.272022 4.840275 3.854294 1.977421 2.453812 4.347857 7.203997 4.130051 3.949855 6.498773 6.777017 6.397782 3.497107 5.384825 5.330727 5.722556 4.553094 8.414902 8.876445 6.266487 5.581012 2.417902 5.114540 4.499446 0.000000 6.061027 3.654650 0.986631 7.241339 8.188296 7.064958 5.581647 7.856902 6.748459 7.305680 6.277951 5.082415 4.017566 5.662301 6.378470 4.731892 4.439825 6.746420 2.612000 3.232843 2.008058 6.946091 6.585511 7.175488 6.878351 4.958711 6.010517 4.988644 5.321977 5.815893 6.764278 7.805486 2.473632 6.626178 7.346517 8.229348 7.108820 5.322425 8.099196 7.583336 3.087487 0.000000 6.817443 7.870932 7.810455 0.995908 8.560159 2.404553 10.290678 12.126741 3.737658 5.908691 8.621166 4.508050 5.005474 3.280101 6.328307 5.102271 6.031294 5.929399 5.891726 6.767146 6.701053 7.882358 1.974436 10.071318 10.894674 5.378049 4.611922 3.507688 6.092703 4.787066 4.857401 6.535855 6.211135 4.751582 3.431167 6.650573 5.977829 8.258407 10.393182 10.535370 8.383569 7.976011 0.000000 6.375383 3.871247 5.028512 10.750849 5.587634 10.174274 0.996328 2.371860 11.430791 6.752046 3.707561 9.461973 7.966741 10.021887 5.742247 7.574620 6.274670 6.738954 7.140298 5.204866 5.745638 4.890585 10.201664 3.298562 1.959675 9.822790 10.071140 9.440431 5.273922 8.431339 7.527505 7.303985 7.727187 11.644421 11.959497 7.089450 6.602359 3.531354 3.999889 3.875304 3.347726 5.751508 11.054044 0.000000 0.3388344 0.1011791 0.0872258 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= 276 276 276 276 276 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 94109 LenC2= 15061 LenP2D= 45746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.20D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 277 277 277 277 277 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1631.61010374612 -1631.47239065557 0.137713090549 -1631.96488537661 -0.492494721041 -1631.90680476449 0.058080612125 -1632.14142420900 -0.234619444518 -1632.18243945367 -0.041015244668 -1632.18342298670 -0.000983533026 -1632.18393804696 -0.000515060261 -1632.18398382459 -0.000045777629 -1632.18398676792 -0.000002943330 -1632.18393166676 0.000055101163 -1632.18393407705 -0.000002410300 -1632.18393262880 0.000001448255 -1632.18393497341 -0.000002344612 -1632.18393502455 -0.000000051136 -1632.18393502576 -0.000000001216 -1632.18393502593 -0.000000000163 -1632.18393502595 -0.000000000024 -1632.18393502597 -0.000000000019 -1632.18393503 19 1.626816900349e+03 -8.722761530269e+03 3.021235788344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23116293e+00 2.36789041e+00 -2.11991177e+00 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 16 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016403652 0.000740903 0.047167510 0.024086990 0.014587998 -0.020559493 0.007721798 0.015244318 -0.020097951 -0.017978143 -0.013295792 -0.019978032 0.037664545 -0.058935783 0.005389601 0.035582046 -0.006652889 0.059214683 -0.020929085 0.022053018 -0.007776847 0.040320378 -0.028760980 0.051531798 0.004712313 -0.005675073 -0.003124443 -0.005078115 0.005532587 0.003607284 0.005720992 0.001735493 0.004746545 -0.006078187 0.004607823 0.012411794 -0.006987663 0.005904366 0.003188472 -0.004204614 0.005005235 0.004733551 -0.002901687 -0.002816724 -0.018686263 -0.005453760 -0.004199814 0.007726503 -0.012129546 0.006363427 -0.009018135 -0.009213158 -0.021651315 -0.010002399 0.000701434 -0.003522866 0.003477801 -0.020948830 0.006212442 0.000627612 0.006655552 -0.011808465 0.009679872 -0.027295048 0.058947316 -0.009257955 -0.022275430 0.009968291 -0.047133958 0.011122219 -0.011026323 -0.009797046 -0.020768625 0.015195143 -0.038260402 -0.000750782 -0.002264114 -0.004778368 -0.000815772 -0.002961416 -0.007432931 -0.000610292 0.000214267 0.006411181 0.003444148 -0.012626512 0.010958541 0.002236295 0.003079445 -0.002278909 0.003834410 0.004526953 -0.000224969 0.002326203 0.002978750 -0.002087032 -0.004765703 0.005016604 -0.003061634 -0.000780327 0.013874813 -0.000113491 -0.006026932 -0.009140129 -0.000044799 0.001808227 -0.006626943 0.006704448 0.002968322 0.002206170 -0.011259766 -0.002662075 -0.006191360 -0.003855462 -0.002166328 -0.001652459 0.005193531 -0.011221866 0.011862486 -0.000165234 -0.002909005 -0.004911163 0.005801440 0.003103784 -0.000568975 -0.001009128 0.002045879 0.002894013 0.002407909 0.002491787 -0.003462767 -0.000975427 0.059214683 0.016293593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1632.21947435529 -1632.21948952525 -0.000015169953 -1632.21948944630 0.000000078950 -1632.21948961394 -0.000000167645 -1632.21948965863 -0.000000044683 -1632.21948966794 -0.000000009313 -1632.21948966809 -0.000000000156 -1632.21948966810 -0.000000000005 -1632.21948966814 -0.000000000041 -1632.21948967 9 1.625562288954e+03 -8.669848271454e+03 2.995385557450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.078452 -18.825477 -18.823769 -18.822159 -18.813085 -18.779753 -18.776090 -18.725023 -14.013872 -13.994057 -13.970411 -10.048609 -10.046845 -9.989769 -9.987746 -9.985872 -9.964532 -9.950830 -9.944280 -9.939362 -9.930497 -9.929677 -9.920491 -9.918100 -9.912742 -7.679288 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6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74105 1.22733 0.97818 1.00735 1.07415 0.87418 1.80626 1.79104 1.79767 0.20975 0.21213 0.21161 0.79935 0.60443 0.68221 0.77353 0.36986 0.64273 1.13224 0.85952 0.93831 0.91211 1.03759 1.18631 1.24659 0.30468 0.42140 0.45383 1.13225 0.85954 0.93941 0.90224 1.16028 1.09588 1.21023 0.42468 0.33289 0.43645 1.13237 0.85937 0.95340 0.89208 1.25339 1.04424 1.14717 0.50451 0.25580 0.38425 1.13251 0.85922 0.97003 0.85686 1.20475 1.10587 1.06882 0.38313 0.31025 0.40743 1.13254 0.85915 0.97752 0.85750 1.02065 1.24098 1.11372 0.35284 0.37152 0.30024 1.13238 0.85938 0.95443 0.88794 1.18278 1.06576 1.19232 0.42069 0.30030 0.43862 1.13255 0.85914 0.97881 0.85350 1.05817 1.22389 1.09034 0.22478 0.41556 0.39282 1.15926 0.83124 0.82556 0.78599 0.91601 1.02145 1.15056 0.20032 0.28632 0.44235 1.15934 0.83111 0.83561 0.77842 1.19165 0.94477 0.93138 0.52303 0.20268 0.16868 1.15914 0.83111 0.82396 0.72166 0.96273 1.00944 1.14847 0.12944 0.16096 0.43869 1.17424 0.81414 0.72059 0.70855 0.86844 0.91716 0.89799 0.12041 0.21786 0.17259 1.17438 0.81400 0.75315 0.38782 0.89885 0.86419 0.82240 -0.17201 -0.13455 0.02450 1.17438 0.81408 0.73580 0.57567 0.80754 0.85284 0.92770 -0.00757 0.09671 0.16132 1.17437 0.81406 0.72956 0.59106 0.86469 0.87597 0.84880 0.07886 0.16289 0.07353 1.17439 0.81392 0.75222 0.56198 0.90385 0.88293 0.82704 0.06930 0.19853 0.22434 1.17437 0.81394 0.72947 0.66601 0.91059 0.84905 0.82483 0.14820 0.08097 0.16017 1.17444 0.81403 0.72429 0.77821 0.94082 0.82945 0.83826 0.26832 0.18727 0.12778 1.17430 0.81404 0.73982 0.57922 0.89774 0.89196 0.85227 0.12738 0.23218 0.26465 1.17437 0.81389 0.76531 0.34143 0.75406 0.91672 0.88114 0.02089 -0.01587 0.10424 1.17437 0.81395 0.76582 0.30583 0.92105 0.80441 0.82762 -0.01787 0.06701 0.13396 1.17458 0.81409 0.79016 0.25314 0.90705 0.83210 0.73022 0.07517 0.05154 0.15678 1.17473 0.81390 0.81645 0.22540 0.71444 0.91408 0.77863 0.17372 0.10588 0.05805 1.17421 0.81428 0.73285 0.65254 0.81213 0.92822 0.94030 0.06677 0.12888 0.18353 1.17473 0.81397 0.81645 0.23322 0.83906 0.83191 0.73802 0.06632 0.12089 0.15916 0.51284 0.28912 0.50831 0.22741 0.51300 0.24581 0.51620 0.23546 0.50916 0.19712 0.50625 0.18853 0.50805 0.22149 0.51279 0.25637 0.49997 0.21899 0.49662 0.20382 0.49130 0.21124 0.50219 0.22722 0.46751 0.10107 0.49636 0.20869 0.50361 0.23196 0.46428 0.13093 0.47800 0.14571 0.47101 0.14679 0.47217 0.14642 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.197180 -0.492585 -0.493850 -0.426587 -0.298859 -0.226650 -0.434616 -0.229561 -0.619049 -0.566677 -0.385598 -0.611976 0.567261 -0.138465 -0.213790 -0.408514 -0.357615 -0.682866 -0.573543 0.243806 0.203833 0.215165 0.224724 -0.433705 0.206275 0.198040 0.264277 0.241194 0.248342 0.293721 0.305224 0.270462 0.230838 0.281035 0.299569 0.297466 0.270591 0.431425 0.294945 0.264435 0.404794 0.376292 0.382201 0.381414 0.00000 -2.35458338e+00 2.64268787e+00 -1.91624343e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9848 6.7170 -4.8706 10.2303 -167.6051 -139.0191 -151.2793 0.5459 9.8820 -5.9229 -14.9706 13.6154 1.3552 0.5459 9.8820 -5.9229 -310.5858 120.3922 -39.7695 -64.9247 91.5867 -66.7654 16.9810 11.5116 -57.1067 -20.6221 -12699.2598 -2630.2341 -1015.6450 -10.8663 342.3738 372.7437 -97.8064 -138.1001 26.3325 -2185.5498 -1960.2539 -558.2173 -26.1492 29.3585 70.4029 0 -1632.2194897 5.362E-9 1.3E-5 -11.1302649,10.122719,1.0075459,0.4058831,7.3470235,-4.4035351 C01 [X(C14H19N3O7S1)] -2.3545834 2.6426879 -1.9162434 @ -0.000004653 -0.000006693 -0.000005490 0.000009457 0.000000676 0.000008429 0.000002014 -0.000004636 -0.000008349 -0.000005518 0.000002685 0.000008142 -0.000001889 -0.000004323 -0.000002924 -0.000005448 0.000008487 -0.000009158 -0.000029443 -0.000000667 -0.000023318 -0.000050258 -0.000014086 -0.000017190 0.000016364 0.000004763 0.000012735 -0.000019095 0.000014750 0.000015048 -0.000007730 -0.000000555 0.000029796 0.000009204 0.000001951 0.000013291 0.000003005 -0.000011612 0.000003272 -0.000035870 -0.000011776 0.000002072 0.000000513 -0.000026748 -0.000001490 -0.000006642 0.000006050 0.000003003 0.000020714 0.000007128 -0.000004017 0.000005815 0.000008097 -0.000001440 0.000002707 0.000005801 -0.000012249 -0.000007316 -0.000007375 -0.000005920 -0.000008013 0.000005460 0.000007555 0.000011552 0.000022218 -0.000004946 0.000017799 -0.000003987 0.000014034 0.000030012 0.000000145 0.000007820 0.000072524 0.000014656 0.000031745 -0.000004178 -0.000001256 0.000007539 -0.000001172 -0.000002157 0.000000847 0.000008877 0.000002432 -0.000001162 -0.000009666 0.000004298 -0.000004658 0.000002849 0.000002449 0.000003113 0.000002235 0.000000764 -0.000003145 0.000000826 0.000004324 0.000006500 0.000001451 -0.000003605 0.000002985 -0.000001199 -0.000002990 -0.000004346 -0.000003632 -0.000001136 0.000005465 0.000002279 0.000003287 -0.000010724 0.000008173 -0.000005177 -0.000006548 -0.000003456 -0.000013244 -0.000010091 0.000003046 -0.000010314 -0.000020968 -0.000020594 0.000007543 -0.000018188 -0.000007443 0.000002158 -0.000006306 -0.000004086 0.000002034 0.000000910 0.000001388 -0.000002676 0.000003867 0.000004499 0.000002858 -0.000005539 354.2306999999998 AuxInfo=1/0/N:12,19,16,24,18,13,14,15,21,17,25,20,22,23,9,10,11,3,7,8,2,5,4,6,1/CRV:2.3,3.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,22.1,24.1/rA:44SOOOO1O1OO1NNNCC3CCC3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s9s12;s10;s13;s1s16;s1s15;s13;s2s17;s3s19s20;s5s11s15;s4s6s14;s11;s7s8s24;s12;s12;s14;s15;s16;s18;s18;s19;s9;s9;s10;s10;s11;s24;s24;s2;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000196640 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H19N3O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.2306999999998 0 1 AuxInfo=1/0/N:12,19,16,24,18,13,14,15,21,17,25,20,22,23,9,10,11,3,7,8,2,5,4,6,1/CRV:2.3,3.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,22.1,24.1/rA:44SOOOO1O1OO1NNNCC3CCC3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s9s12;s10;s13;s1s16;s1s15;s13;s2s17;s3s19s20;s5s11s15;s4s6s14;s11;s7s8s24;s12;s12;s14;s15;s16;s18;s18;s19;s9;s9;s10;s10;s11;s24;s24;s2;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13201.inp" -scrdir="/scratch/" chk=000196640-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 000196640 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 32 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000102 0.000029 0.061754 0.017454 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.900987e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2416.6809463786 296 688 296 98 98 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.2306999999998 AuxInfo=1/0/N:12,19,16,24,18,13,14,15,21,17,25,20,22,23,9,10,11,3,7,8,2,5,4,6,1/CRV:2.3,3.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,22.1,24.1/rA:44SOOOO1O1OO1NNNCC3CCC3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s9s12;s10;s13;s1s16;s1s15;s13;s2s17;s3s19s20;s5s11s15;s4s6s14;s11;s7s8s24;s12;s12;s14;s15;s16;s18;s18;s19;s9;s9;s10;s10;s11;s24;s24;s2;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.094797 0.000000 5.192571 2.668988 0.000000 6.756040 7.513362 7.164494 0.000000 4.395288 4.967964 7.278920 8.775062 0.000000 5.083710 6.564367 6.774902 2.321642 7.905941 0.000000 5.448026 3.158481 4.753376 10.036466 4.685110 9.362758 0.000000 6.734242 5.153594 7.021409 11.987746 4.975883 11.159773 2.319856 0.000000 7.512495 7.930949 6.933790 2.878895 10.530311 3.348868 10.821347 12.936682 0.000000 4.200727 4.959874 6.565370 6.177985 2.804096 5.715131 5.865892 7.029947 8.270484 0.000000 3.408456 2.857990 5.320165 8.575828 2.333740 7.608288 2.717451 3.688957 9.765184 3.693665 0.000000 5.386694 5.767874 5.057790 3.769323 8.893459 2.911995 8.827832 10.882852 2.484300 7.087431 7.812696 0.000000 4.166896 4.246096 3.781022 4.369094 7.641140 3.348605 7.321178 9.368174 3.843142 6.098968 6.377569 1.522229 0.000000 6.152763 6.513107 5.711847 2.403409 9.096527 2.504383 9.384341 11.478786 1.477020 6.910839 8.291423 1.551552 2.567749 0.000000 2.922844 3.615033 5.540992 6.429306 2.461901 5.601781 4.798989 6.082575 8.076897 1.476190 2.488760 6.501814 5.312128 6.638954 0.000000 2.836748 3.732829 4.213474 4.714071 6.573325 3.172982 6.809089 8.661982 4.794485 5.237544 5.448513 2.557836 1.415817 3.470331 4.336982 0.000000 1.842825 2.451948 3.683639 5.723536 5.469411 4.323127 5.471822 7.258927 6.095910 4.606963 4.106004 3.866806 2.470795 4.701135 3.428288 1.415917 0.000000 1.907006 3.941016 5.915125 6.079174 3.331435 4.750108 5.764925 6.983947 7.551607 2.445814 3.308682 5.870087 4.800241 6.170575 1.552341 3.568831 2.858915 0.000000 4.682367 3.725568 2.506066 5.169557 7.754574 4.602733 6.627037 8.808571 4.569655 6.384317 6.209499 2.552418 1.421230 3.360070 5.521881 2.441516 2.840061 5.363994 0.000000 2.830915 1.402253 2.371599 6.338065 5.632038 5.339358 4.520806 6.539756 6.563521 4.973347 3.854139 4.366251 2.844273 5.162325 3.745351 2.438421 1.411381 3.728353 2.457564 0.000000 4.151040 2.432472 1.415737 6.090765 6.847420 5.446302 5.246117 7.438801 5.902497 5.877188 5.074671 3.840904 2.445963 4.600875 4.839571 2.802850 2.446148 4.917244 1.404493 1.418825 0.000000 3.418424 3.721982 6.028984 7.977713 1.276039 7.075134 3.928001 4.753145 9.518550 2.495628 1.374359 7.778025 6.466758 8.061205 1.555551 5.450251 4.285100 2.569657 6.513211 4.361766 5.576748 0.000000 5.772172 6.696564 6.447520 1.403784 8.410190 1.246457 9.463932 11.412456 2.405845 6.059894 7.980940 2.546601 3.202488 1.535102 6.005381 3.511539 4.681601 5.426028 4.236241 5.425415 5.231824 7.513756 0.000000 4.522301 3.799205 6.223182 10.031318 2.835308 9.023271 2.450599 2.458862 11.162387 4.919729 1.455761 9.134345 7.667405 9.691082 3.859376 6.743282 5.355693 4.606350 7.413114 5.001639 6.182095 2.465478 9.420518 0.000000 5.585542 3.990043 5.998631 10.749576 4.114211 9.915910 1.408043 1.248423 11.709588 5.936311 2.515310 9.673225 8.164497 10.247616 4.910591 7.447022 6.050284 5.814746 7.650113 5.354753 6.303058 3.673147 10.164595 1.521385 0.000000 6.202278 6.234352 5.116720 4.550023 9.779981 3.958835 9.272424 11.384801 2.600294 8.055277 8.526939 1.108437 2.163401 2.156577 7.410062 3.394333 4.587702 6.844762 2.708061 4.860399 4.082610 8.618897 3.466271 9.793958 10.207170 0.000000 5.351308 6.261939 5.896219 4.030119 9.099849 2.643354 9.379672 11.320051 2.778344 7.361549 8.138104 1.103254 2.176190 2.165298 6.772395 2.701255 4.102515 5.905092 3.432187 4.877059 4.597697 8.041761 2.679923 9.444497 10.110660 1.782776 0.000000 6.280882 6.169940 5.112959 2.568607 8.854006 3.219720 8.862499 11.027685 2.180051 6.634333 7.985243 2.182775 2.688678 1.116461 6.401003 3.708316 4.710722 6.196032 3.029520 4.898722 4.176900 7.796145 2.146459 9.376727 9.812006 2.601640 3.074002 0.000000 3.037119 2.901441 4.516779 6.032148 3.298786 5.384918 4.394027 6.042967 7.478125 2.112816 2.617303 5.870980 4.610472 6.013892 1.105656 3.848403 2.928531 2.165162 4.619657 2.943400 3.882908 2.192887 5.593057 4.054647 4.820396 6.698930 6.294431 5.651078 0.000000 2.949056 4.615148 5.306587 4.546897 6.778477 2.584884 7.610634 9.321938 4.759942 5.371048 5.951567 2.761610 2.174107 3.572496 4.605692 1.093803 2.168319 3.533510 3.433952 3.424917 3.896637 5.775123 3.275102 7.245188 8.111004 3.716770 2.487153 4.072334 4.349532 0.000000 2.477870 4.473948 6.036353 5.048816 4.229772 3.729134 6.583355 7.967711 6.650913 2.595026 4.280278 5.187487 4.323375 5.320254 2.171394 3.176824 2.912488 1.100836 5.073184 3.934582 4.906613 3.507238 4.431211 5.638514 6.771335 6.227732 5.188536 5.416026 2.525619 2.976002 0.000000 2.433615 4.803420 6.949461 6.811875 3.139696 5.373602 6.310025 7.202708 8.386000 2.793296 3.663262 6.758308 5.768037 7.060944 2.205864 4.464406 3.797238 1.104431 6.412853 4.719730 5.966573 2.769606 6.189212 4.750316 6.121292 7.756410 6.665964 7.169810 3.092558 4.245251 1.799423 0.000000 5.780674 4.604996 2.782562 5.373954 8.728542 5.156975 7.319639 9.562802 4.361616 7.262351 7.159613 2.761376 2.188386 3.395342 6.489979 3.440881 3.938557 6.412394 1.098582 3.451072 2.173929 7.488602 4.567247 8.330294 8.441109 2.526997 3.768696 2.926224 5.536204 4.347423 6.067518 7.472520 0.000000 7.978249 8.173363 6.923203 3.867083 11.174743 4.211600 11.092573 13.252819 1.022975 9.025166 10.230873 2.651764 4.050461 2.117095 8.720531 5.170049 6.456582 8.209239 4.599010 6.801071 5.989796 10.104793 3.333693 11.588857 12.046379 2.321027 3.011427 2.644809 8.051909 5.240897 7.375881 9.078593 4.198264 0.000000 8.177190 8.579710 7.559313 2.601670 10.887526 3.717431 11.354014 13.475251 1.023378 8.468393 10.271510 3.412059 4.656199 2.117913 8.444347 5.553720 6.804353 8.008882 5.308510 7.250160 6.588894 9.931682 2.659281 11.693706 12.245059 3.575165 3.719693 2.532635 7.863861 5.498175 7.054113 8.825744 5.063656 1.714342 0.000000 4.660250 5.637244 7.450443 7.015802 2.348081 6.471754 6.194949 7.032710 9.188179 1.030509 3.884518 8.004109 7.019796 7.850111 2.070155 6.061640 5.372538 2.873562 7.345496 5.787710 6.788857 2.536543 6.917588 4.906321 6.036305 8.993629 8.203805 7.623430 2.946293 6.105349 3.182915 2.828605 8.251910 9.966744 9.374499 0.000000 4.931150 5.134395 6.439529 6.187703 3.297852 6.086704 5.802159 7.075211 8.334565 1.026100 4.020440 7.298360 6.320660 6.989979 2.102579 5.654388 5.047803 3.316008 6.435458 5.184570 5.908576 2.975958 6.232791 5.206517 6.008501 8.210638 7.704070 6.560964 2.307546 5.917173 3.378134 3.791010 7.211993 9.073056 8.457731 1.691202 0.000000 2.965303 1.826193 4.350366 8.107377 3.247622 7.117052 2.559569 4.054205 9.049157 3.986603 1.034189 7.008117 5.531717 7.581606 2.620628 4.692503 3.311492 3.263490 5.275821 2.882656 4.096296 2.088740 7.423659 2.155546 2.819142 7.654757 7.380562 7.268311 2.379595 5.317689 4.124848 3.858188 6.217535 9.446315 9.608588 4.402703 4.272139 0.000000 5.165441 4.770849 7.159784 10.444373 2.366129 9.500666 3.247495 2.730126 11.806025 4.860311 2.084141 9.884275 8.456915 10.332827 4.069199 7.482775 6.141049 4.910294 8.272419 5.897892 7.087102 2.526892 9.931946 1.105402 2.147940 10.607891 10.170737 10.014301 4.466529 7.900448 5.944000 4.876719 9.198435 12.299299 12.277450 4.632273 5.137801 3.017115 0.000000 4.429641 4.076909 6.612947 10.496320 3.432610 9.270199 3.101823 2.781302 11.476039 5.599050 2.134763 9.326324 7.868048 10.025015 4.432791 6.860518 5.470904 4.844131 7.696451 5.240106 6.492677 3.110028 9.766650 1.110839 2.120887 9.967223 9.537994 9.811942 4.697310 7.292385 5.918664 4.863927 8.650197 11.871528 12.075566 5.549458 6.027139 2.621258 1.771522 0.000000 4.086261 0.993207 2.131142 7.951891 5.557812 7.216080 2.841768 5.026136 8.248835 5.565944 3.381841 6.161682 4.665680 6.866683 4.321794 4.415686 3.272022 4.840274 3.854294 1.977421 2.453813 4.347856 7.203996 4.130051 3.949855 6.498773 6.777017 6.397782 3.497106 5.384825 5.330727 5.722556 4.553094 8.414901 8.876445 6.266486 5.581012 2.417902 5.114540 4.499446 0.000000 6.061027 3.654651 0.986632 7.241339 8.188296 7.064958 5.581647 7.856902 6.748459 7.305679 6.277951 5.082416 4.017567 5.662301 6.378470 4.731892 4.439825 6.746420 2.611999 3.232843 2.008058 6.946091 6.585511 7.175488 6.878351 4.958712 6.010517 4.988643 5.321977 5.815894 6.764277 7.805486 2.473632 6.626178 7.346517 8.229348 7.108821 5.322425 8.099196 7.583336 3.087488 0.000000 6.817443 7.870932 7.810455 0.995907 8.560159 2.404553 10.290678 12.126741 3.737658 5.908691 8.621166 4.508050 5.005473 3.280101 6.328308 5.102271 6.031294 5.929399 5.891726 6.767146 6.701052 7.882358 1.974436 10.071319 10.894674 5.378048 4.611921 3.507689 6.092703 4.787065 4.857401 6.535854 6.211135 4.751581 3.431167 6.650573 5.977829 8.258408 10.393182 10.535371 8.383569 7.976011 0.000000 6.375382 3.871247 5.028512 10.750849 5.587634 10.174274 0.996328 2.371859 11.430791 6.752045 3.707560 9.461973 7.966741 10.021887 5.742247 7.574619 6.274670 6.738953 7.140298 5.204866 5.745639 4.890585 10.201664 3.298562 1.959675 9.822791 10.071140 9.440431 5.273921 8.431339 7.527505 7.303985 7.727187 11.644421 11.959498 7.089450 6.602359 3.531354 3.999889 3.875303 3.347726 5.751508 11.054044 0.000000 C14H19N3O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.2306999999998 AuxInfo=1/0/N:12,19,16,24,18,13,14,15,21,17,25,20,22,23,9,10,11,3,7,8,2,5,4,6,1/CRV:2.3,3.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,22.1,24.1/rA:44SOOOO1O1OO1NNNCC3CCC3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s9s12;s10;s13;s1s16;s1s15;s13;s2s17;s3s19s20;s5s11s15;s4s6s14;s11;s7s8s24;s12;s12;s14;s15;s16;s18;s18;s19;s9;s9;s10;s10;s11;s24;s24;s2;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3388344 0.1011791 0.0872258 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= 18528 NPrTT= 94109 LenC2= 15061 LenP2D= 45746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.20D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 277 277 277 277 277 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1631.63916531651 -1631.36546941690 0.273695899602 -1631.95756679483 -0.592097377924 -1631.74355957111 0.214007223717 -1632.17631322756 -0.432753656451 -1632.21613222973 -0.039819002172 -1632.21854573648 -0.002413506748 -1632.21927770643 -0.000731969945 -1632.21938831571 -0.000110609280 -1632.21939794926 -0.000009633548 -1632.21949731519 -0.000099365935 -1632.21949781666 -0.000000501469 -1632.21949642482 0.000001391837 -1632.21950093452 -0.000004509694 -1632.21950108086 -0.000000146342 -1632.21950108550 -0.000000004641 -1632.21950108600 -0.000000000506 -1632.21950108604 -0.000000000034 -1632.21950108606 -0.000000000022 -1632.21950109 19 1.625562217146e+03 -8.669848241992e+03 2.995385577381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 3.95D+02 7.70D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.84D+02 3.69D+00. 132 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 5.87D-01 7.82D-02. 132 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 3.99D-04 1.29D-03. 109 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 4.42D-08 2.38D-05. 15 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 7.03D-12 3.29D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 2.74D-15 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 655 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.532 -8.561 224.515 8.856 -13.237 157.013 437.350 -18.030 414.798 22.375 -51.596 300.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6253.600S 2017-10-31T10:36:28.000+01:00 -88.07845 -18.82548 -18.82377 -18.82216 -18.81309 -18.77975 -18.77609 -18.72503 -14.01387 -13.99406 -13.97041 -10.04861 -10.04684 -9.98977 -9.98774 -9.98587 -9.96453 -9.95083 -9.94428 -9.93936 -9.93050 -9.92968 -9.92049 -9.91810 -9.91274 -7.67929 -5.70291 -5.69799 -5.68775 -1.02799 -1.02754 -1.00773 -0.98105 -0.94896 -0.94695 -0.93663 -0.83886 -0.82915 -0.80486 -0.79929 -0.73559 -0.71695 -0.69469 -0.67790 -0.67353 -0.63019 -0.62455 -0.59724 -0.57617 -0.56215 -0.55230 -0.52858 -0.51999 -0.51130 -0.49654 -0.48162 -0.47190 -0.45881 -0.45459 -0.45240 -0.44369 -0.43680 -0.42267 -0.41895 -0.41402 -0.41057 -0.40470 -0.39827 -0.38648 -0.38361 -0.37784 -0.37438 -0.36983 -0.36388 -0.36155 -0.35517 -0.34934 -0.34803 -0.34339 -0.33471 -0.33330 -0.32238 -0.31873 -0.31327 -0.30569 -0.29548 -0.28814 -0.28575 -0.27924 -0.24911 -0.24892 -0.22939 -0.21268 -0.20542 -0.19979 -0.19604 -0.19168 -0.17822 -0.06571 -0.05943 -0.05753 -0.04005 -0.01732 -0.01016 0.02021 0.02422 0.02585 0.02753 0.05471 0.06551 0.07725 0.08011 0.08929 0.10081 0.10556 0.10692 0.11359 0.11633 0.11900 0.12364 0.12983 0.13561 0.14022 0.14714 0.15602 0.16058 0.16490 0.16980 0.17414 0.18197 0.18429 0.18684 0.19266 0.19343 0.19847 0.20527 0.21509 0.22416 0.22736 0.23580 0.23674 0.26054 0.26173 0.27084 0.27532 0.28558 0.29338 0.29667 0.30039 0.31054 0.31248 0.31413 0.32384 0.32801 0.33630 0.33647 0.35459 0.35766 0.36116 0.36633 0.36819 0.37179 0.37721 0.38346 0.39330 0.39623 0.40211 0.40716 0.41147 0.41667 0.42749 0.43550 0.45842 0.45875 0.46920 0.47235 0.48114 0.48138 0.48649 0.49428 0.50218 0.50813 0.51183 0.52095 0.52514 0.52910 0.53604 0.54915 0.55681 0.56222 0.57767 0.58560 0.59658 0.59851 0.61190 0.61613 0.62179 0.63556 0.64820 0.65226 0.66752 0.68018 0.68333 0.69457 0.69862 0.70817 0.71045 0.73323 0.74627 0.75235 0.75660 0.76821 0.77487 0.78349 0.79387 0.81247 0.81808 0.82365 0.84246 0.84759 0.85999 0.86560 0.86903 0.87651 0.88563 0.90386 0.91133 0.93249 0.94155 0.94967 0.96554 0.97390 0.98075 0.99209 1.00839 1.01460 1.02045 1.03720 1.06091 1.07300 1.08558 1.08959 1.11549 1.12286 1.12461 1.13799 1.14391 1.16169 1.16714 1.20055 1.22227 1.24435 1.30956 1.32730 1.34154 1.39133 1.41652 1.44935 1.46023 1.47616 1.56724 1.59180 1.65796 1.69196 1.70635 1.71765 1.79080 5.16203 5.20860 5.24569 7.50920 22.28015 22.35756 22.38506 22.43313 22.52556 22.56836 22.58170 22.59562 22.60346 22.64242 22.65032 22.66484 22.69357 22.78729 31.46221 31.48621 31.52694 41.43227 41.44606 41.48456 41.51219 41.52491 41.52643 41.56924 191.76362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.197246 -0.492597 -0.493862 -0.426589 -0.298857 -0.226656 -0.434621 -0.229553 -0.619068 -0.566656 -0.385594 -0.612025 0.567217 -0.138410 -0.213882 -0.408578 -0.357660 -0.682906 -0.573443 0.243826 0.203838 0.215189 0.224732 -0.433761 0.206279 0.198049 0.264288 0.241182 0.248376 0.293747 0.305230 0.270480 0.230824 0.281038 0.299573 0.297460 0.270587 0.431433 0.294957 0.264452 0.404796 0.376294 0.382203 0.381420 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 S O O O O O O O N N N C C C C C C C C C C C C C C 0.197246 -0.087801 -0.117569 -0.044385 -0.298857 -0.226656 -0.053201 -0.229553 -0.038457 0.001391 0.045839 -0.149687 0.567217 0.102772 0.034494 -0.114831 -0.357660 -0.107196 -0.342619 0.243826 0.203838 0.215189 0.224732 0.125648 0.206279 0.00000 -2.46362226e+00 2.60924094e+00 -1.82267170e+00 2.67531502e+02 -8.56084826e+00 2.24515140e+02 8.85637736e+00 -1.32367571e+01 1.57013149e+02 -4.4803 -0.0014 -0.0007 0.0017 5.7246 7.1287 13.7507 19.7769 27.1895 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7194 19.6860 27.1298 31.3526 37.1078 39.8448 52.1664 67.5082 72.0269 76.5043 92.6449 108.6649 134.2146 161.5204 183.6150 191.1113 201.0868 220.1388 224.2485 244.7027 245.2208 252.3252 259.8545 267.7145 293.8454 299.0504 313.9415 322.1815 328.8078 330.4829 360.1668 395.3236 408.6149 468.4938 481.9754 488.1325 517.4696 534.0434 536.5899 545.3782 555.8850 560.5474 564.0134 586.0491 629.2493 641.2972 643.5170 662.8204 676.3323 706.4384 710.9949 725.0388 744.0895 769.2786 787.5646 789.2290 822.6261 843.8890 848.5033 855.6016 906.8388 933.7277 943.3241 974.7552 979.9859 989.3349 1011.8077 1046.4128 1079.2985 1087.0279 1097.6081 1099.8382 1115.3442 1134.2844 1135.5349 1159.9757 1176.1070 1184.6426 1208.1551 1216.7311 1224.7943 1243.0375 1255.9059 1267.4562 1277.0700 1286.5682 1302.4733 1309.0048 1315.4941 1329.3410 1336.0440 1379.8620 1381.6992 1402.4212 1416.6571 1429.3956 1449.3360 1463.6494 1497.2697 1562.6779 1599.6059 1610.9138 1613.9839 1625.7413 1650.9837 1669.2434 1677.0214 2889.2399 2963.9374 2988.5673 3025.6138 3034.3354 3051.9007 3075.9433 3108.1563 3119.4798 3166.6474 3323.9189 3414.2232 3476.6414 3507.8103 3510.7493 3532.9796 3545.6342 3611.7605 3622.9003 7.8178 7.1454 5.9615 6.7379 8.7470 7.0548 7.1901 6.4451 5.8514 5.1250 4.3710 7.4364 4.9136 5.7086 3.0587 2.0241 2.3963 1.2970 4.5952 3.7347 3.4474 4.3938 3.8656 1.1838 5.6978 3.5049 3.1594 3.9708 4.8146 3.3485 6.2377 7.1071 7.1722 4.2156 4.5817 1.8696 1.1865 4.7840 1.5236 4.1099 4.2979 3.6279 2.6051 5.1950 1.5441 3.3553 2.6752 1.6081 4.2850 4.4527 4.2206 4.4900 1.6337 4.3667 3.2411 4.9291 1.6374 1.5489 3.5985 2.5822 1.4676 1.8083 2.2929 3.1097 2.6317 2.8079 2.8283 2.4691 2.3120 2.9537 2.7058 3.0367 1.5280 1.6741 1.4107 1.1748 1.5630 1.3677 1.4387 1.4109 1.9777 1.3591 1.6150 1.5772 1.6310 1.2975 2.3259 1.6800 1.9410 1.4481 1.6103 1.3512 2.0772 3.8073 3.6843 1.1144 1.0710 1.1043 3.4457 1.9584 6.8805 6.7445 3.1723 1.1024 1.1150 8.5321 8.9253 1.0813 1.0675 1.0655 1.0769 1.0665 1.0905 1.0965 1.0915 1.1070 1.0926 1.0845 1.0463 1.0444 1.0637 1.0640 1.0646 1.0945 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