Gaussian 09 GINC-KIMIK2024 CBGUSER 000257858 EM64L-G09RevD.01 22-Feb-2018 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 292.24409999999983 0 1 AuxInfo=1/0/N:18,19,14,15,13,16,17,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:12.1,13.1,14.1,15.1/rA:39SSOOO1O1O1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s9;s10s11;s9s10;s9;s10s14;s3s11;s4s12;s1;s2;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25840.inp" -scrdir="/scratch/" chk=000257858.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 000257858 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 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 3 5 6 18 4 7 8 19 16 17 11 13 14 20 12 13 15 21 12 16 22 17 23 24 25 15 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.6883 1.4375 1.4384 1.7346 1.6883 1.4383 1.4375 1.7346 1.4464 1.4464 1.5643 1.5536 1.5551 1.0961 1.5643 1.5536 1.5551 1.0961 1.5669 1.5298 1.1145 1.5298 1.1145 1.0958 1.0965 1.5536 1.0986 1.1 1.1 1.0986 1.1075 1.1064 1.1064 1.1076 1.101 1.1027 1.1025 1.1027 1.101 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 3 3 3 5 5 6 4 4 4 7 7 8 1 2 11 11 11 13 13 14 12 12 12 13 13 15 9 9 9 12 12 16 10 10 10 11 11 17 9 9 9 10 10 24 9 9 9 15 15 26 10 10 10 14 14 28 3 3 3 11 11 30 4 4 4 12 12 32 1 1 1 34 34 35 2 2 2 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 18 6 18 18 7 8 19 8 19 19 16 17 13 14 20 14 20 20 13 15 21 15 21 21 12 16 22 16 22 22 11 17 23 17 23 23 10 24 25 24 25 25 15 26 27 26 27 27 14 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 106.7955 106.6181 97.7424 119.8019 111.6066 111.6332 106.618 106.7958 97.7415 119.8022 111.6333 111.6068 116.7557 116.7556 102.1784 107.6951 113.3513 101.6573 116.2832 114.311 102.1776 107.6955 113.3491 101.6579 116.2835 114.3128 102.9528 111.7116 109.8762 115.2725 109.5437 107.4095 102.9526 111.7076 109.8789 115.2686 109.5458 107.4128 93.7681 114.2125 113.7513 114.2117 113.751 107.0206 103.2826 112.255 110.9404 112.205 111.4888 106.7681 103.2827 110.941 112.2549 111.4889 112.2048 106.7677 104.273 107.7091 108.8155 112.3288 112.7913 110.5584 104.2759 108.8196 107.7081 112.7885 112.3246 110.5598 113.2828 113.0229 113.0578 105.6231 105.653 105.4853 113.0225 113.283 113.0582 105.6228 105.4851 105.6533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 5 6 18 3 3 3 5 5 5 6 6 6 7 8 19 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 13 13 13 14 14 14 20 20 20 11 11 11 14 14 14 20 20 20 11 11 11 13 13 13 20 20 20 13 13 13 15 15 15 21 21 21 12 12 12 15 15 15 21 21 21 12 12 12 13 13 13 21 21 21 9 9 9 16 16 16 22 22 22 9 9 9 12 12 12 22 22 22 10 10 10 11 11 11 23 23 23 9 9 9 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 3 3 3 18 18 18 18 18 18 18 18 18 4 4 4 19 19 19 19 19 19 19 19 19 16 16 16 17 17 17 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 34 35 36 34 35 36 34 35 36 17 17 17 37 38 39 37 38 39 37 38 39 11 30 31 12 32 33 12 16 22 12 16 22 12 16 22 10 24 25 10 24 25 10 24 25 15 26 27 15 26 27 15 26 27 11 17 23 11 17 23 11 17 23 9 24 25 9 24 25 9 24 25 14 28 29 14 28 29 14 28 29 10 17 23 10 17 23 10 17 23 3 30 31 3 30 31 3 30 31 4 32 33 4 32 33 4 32 33 10 28 29 10 28 29 10 28 29 65.5822 -63.6054 -179.0 179.8762 -60.03 59.7171 -68.5621 51.5316 171.2787 68.5047 -171.4015 -51.6545 63.6187 -65.5693 179.013 59.9946 -179.9121 -59.7522 171.3656 -68.5411 51.6188 -51.5669 68.5263 -171.3138 175.2782 -65.2 54.6837 -175.2452 -54.6503 65.2368 35.3213 -88.9494 151.9466 -71.2872 164.4422 45.3381 161.2368 36.9661 -82.1379 -55.5287 63.1734 -173.5608 55.6958 174.3979 -62.3363 -179.5037 -60.8016 62.4642 71.5138 -49.5617 -168.9258 -35.4592 -156.5347 84.1013 -161.5687 77.3558 -42.0082 -35.324 88.9397 -151.9528 71.285 -164.4514 -45.3439 -161.238 -36.9743 82.1332 55.5296 -63.1732 173.5619 -55.6953 -174.398 62.337 179.5014 60.7986 -62.4663 -71.5153 168.9238 49.5599 35.4571 -84.1038 156.5323 161.5685 42.0075 -77.3564 0.0017 -121.8855 116.8673 121.8961 0.009 -121.2383 -116.86 121.2529 0.0056 -74.7116 168.9418 43.1846 168.2372 51.8907 -73.8666 45.8439 -70.5026 163.7401 74.6443 -43.2571 -169.0106 -168.3103 73.7882 -51.9653 -45.9143 -163.8157 70.4307 0.0012 119.1843 -121.1079 121.1106 -119.7063 0.0015 -119.181 0.0021 119.7098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 234 234 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 39 39 39 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= 13203 NPrTT= 64718 LenC2= 11228 LenP2D= 34589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.06D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00088 0.00131 0.00293 0.00372 0.00407 0.00662 0.01078 0.01235 0.01450 0.01554 0.02174 0.02705 0.02771 0.03134 0.03870 0.04092 0.04235 0.04279 0.04477 0.04615 0.05109 0.05267 0.05279 0.05440 0.05467 0.05525 0.05647 0.05701 0.05843 0.06280 0.06367 0.06745 0.06875 0.06941 0.06965 0.06968 0.06978 0.07261 0.07351 0.08028 0.08549 0.09122 0.09155 0.09578 0.09946 0.10439 0.10756 0.10931 0.10974 0.11478 0.11780 0.12975 0.13289 0.13724 0.14472 0.15318 0.15323 0.15981 0.16000 0.16000 0.16000 0.16176 0.16213 0.18440 0.19233 0.19898 0.20269 0.21852 0.21955 0.22657 0.23974 0.24993 0.25001 0.25276 0.25367 0.26001 0.26794 0.27367 0.28337 0.29446 0.29654 0.32027 0.32132 0.32174 0.32695 0.32862 0.32987 0.33105 0.33296 0.33390 0.33410 0.33575 0.33588 0.33628 0.33683 0.33760 0.33842 0.33860 0.34071 0.34114 0.34135 0.34243 0.36057 0.37336 0.38288 0.38722 0.41816 1.00183 1.01336 1.01733 RFO step: Lambda=-2.06956943D-07. 1 2 3 0.00103332 0.00000111 0.00000000 0.00000074 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.53753 3.06217 3.05745 3.58313 3.53751 3.05745 3.06217 3.58312 2.80661 2.80665 2.95537 2.93892 2.94378 2.08096 2.95530 2.93893 2.94380 2.08097 3.01744 2.90911 2.09016 2.90913 2.09017 2.08860 2.08685 2.97817 2.08847 2.08819 2.08819 2.08847 2.09090 2.09200 2.09205 2.09082 2.07594 2.07331 2.07397 2.07331 2.07594 2.07398 1.90207 1.92421 1.63228 2.09213 1.93356 1.92436 1.92400 1.90219 1.63243 2.09215 1.92431 1.93357 1.97918 1.97903 1.78327 1.88805 1.96627 1.77247 2.03902 1.99272 1.78322 1.88812 1.96625 1.77248 2.03902 1.99272 1.79141 1.96664 1.92627 2.01053 1.90876 1.86024 1.79146 1.96643 1.92642 2.01064 1.90864 1.86027 1.64671 1.98921 1.97183 1.98922 1.97182 1.88921 1.79916 1.95272 1.93014 1.96645 1.94052 1.87566 1.79915 1.93016 1.95268 1.94054 1.96645 1.87565 1.81781 1.90105 1.91056 1.95472 1.95788 1.91843 1.81763 1.91068 1.90101 1.95762 1.95518 1.91834 1.84921 1.85025 1.84910 1.97002 1.96740 1.96533 1.85026 1.84921 1.84913 1.97003 1.96532 1.96737 0.96326 -1.36661 2.94247 3.10896 -1.07681 1.01514 -1.22235 0.87506 2.96701 1.13499 -3.05078 -0.95883 1.36862 -0.96121 -2.94051 1.07674 -3.10902 -1.01521 3.05053 -1.13522 0.95858 -0.87532 1.22211 -2.96728 -3.05598 -0.96758 1.13045 3.06314 -1.12364 0.97433 0.61394 -1.55919 2.64671 -1.24745 2.86261 0.78533 2.81624 0.64312 -1.43417 -0.97384 1.09737 -3.01979 0.97580 3.04701 -1.07016 -3.12790 -1.05669 1.10934 1.25264 -0.86472 -2.95498 -0.61623 -2.73359 1.45934 -2.82640 1.33943 -0.75083 -0.61416 1.55900 -2.64689 1.24723 -2.86279 -0.78550 -2.81642 -0.64326 1.43404 0.97392 -1.09728 3.01988 -0.97578 -3.04698 1.07018 3.12791 1.05670 -1.10932 -1.25265 2.95494 0.86469 0.61619 -1.45941 2.73352 2.82636 0.75077 -1.33948 0.00014 -2.14356 2.04557 2.14401 0.00031 -2.09375 -2.04515 2.09433 0.00028 -1.18497 3.04653 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-0.00008 -0.00003 0.00007 -0.00001 0.00005 0.00002 -0.00006 0.00000 -0.00049 -0.00036 -0.00048 -0.00057 -0.00044 -0.00056 -0.00047 -0.00034 -0.00046 0.00052 0.00052 0.00039 0.00060 0.00060 0.00048 0.00050 0.00050 0.00038 0.00000 0.00002 0.00004 -0.00005 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 3.53762 3.06208 3.05738 3.58324 3.53759 3.05738 3.06208 3.58323 2.80664 2.80669 2.95532 2.93893 2.94378 2.08097 2.95525 2.93893 2.94380 2.08097 3.01748 2.90909 2.09017 2.90911 2.09018 2.08862 2.08686 2.97822 2.08847 2.08819 2.08819 2.08847 2.09087 2.09201 2.09206 2.09079 2.07593 2.07330 2.07397 2.07330 2.07594 2.07398 1.90200 1.92425 1.63235 2.09218 1.93352 1.92432 1.92403 1.90212 1.63251 2.09221 1.92427 1.93352 1.97918 1.97903 1.78328 1.88806 1.96631 1.77244 2.03900 1.99271 1.78323 1.88813 1.96629 1.77244 2.03901 1.99270 1.79142 1.96666 1.92629 2.01062 1.90865 1.86022 1.79146 1.96645 1.92644 2.01074 1.90853 1.86024 1.64674 1.98920 1.97184 1.98921 1.97183 1.88919 1.79916 1.95268 1.93016 1.96646 1.94053 1.87566 1.79915 1.93018 1.95265 1.94055 1.96646 1.87565 1.81773 1.90094 1.91059 1.95482 1.95792 1.91844 1.81754 1.91071 1.90090 1.95766 1.95529 1.91835 1.84916 1.85024 1.84913 1.97002 1.96739 1.96537 1.85025 1.84916 1.84916 1.97002 1.96536 1.96735 0.96338 -1.36653 2.94256 3.11186 -1.07395 1.01806 -1.21951 0.87787 2.96988 1.13783 -3.04798 -0.95597 1.36851 -0.96135 -2.94061 1.07402 -3.11177 -1.01799 3.04787 -1.13792 0.95586 -0.87799 1.21940 -2.97001 -3.05742 -0.96900 1.12899 3.06464 -1.12212 0.97581 0.61391 -1.55933 2.64657 -1.24744 2.86250 0.78522 2.81622 0.64299 -1.43430 -0.97381 1.09740 -3.01979 0.97583 3.04704 -1.07015 -3.12791 -1.05670 1.10929 1.25264 -0.86471 -2.95496 -0.61624 -2.73358 1.45935 -2.82635 1.33949 -0.75076 -0.61414 1.55916 -2.64675 1.24722 -2.86267 -0.78539 -2.81641 -0.64311 1.43417 0.97389 -1.09732 3.01988 -0.97582 -3.04702 1.07017 3.12792 1.05672 -1.10927 -1.25264 2.95493 0.86469 0.61620 -1.45942 2.73353 2.82632 0.75070 -1.33953 0.00014 -2.14364 2.04554 2.14408 0.00030 -2.09370 -2.04513 2.09428 0.00028 -1.18546 3.04617 0.87911 3.05030 0.99875 -1.16831 0.92990 -1.12165 2.99447 1.18869 -0.87578 -3.04288 -3.04709 1.17163 -0.99547 -0.92675 -2.99122 1.12487 0.00002 2.06842 -2.10791 2.10799 -2.10680 0.00006 -2.06834 0.00006 2.10691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.005428 0.001033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.326411e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 3 5 6 18 4 7 8 19 16 17 11 13 14 20 12 13 15 21 12 16 22 17 23 24 25 15 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.872 1.6204 1.6179 1.8961 1.872 1.6179 1.6204 1.8961 1.4852 1.4852 1.5639 1.5552 1.5578 1.1012 1.5639 1.5552 1.5578 1.1012 1.5968 1.5394 1.1061 1.5394 1.1061 1.1052 1.1043 1.576 1.1052 1.105 1.105 1.1052 1.1065 1.107 1.1071 1.1064 1.0985 1.0972 1.0975 1.0971 1.0985 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 3 3 3 5 5 6 4 4 4 7 7 8 1 2 11 11 11 13 13 14 12 12 12 13 13 15 9 9 9 12 12 16 10 10 10 11 11 17 9 9 9 10 10 24 9 9 9 15 15 26 10 10 10 14 14 28 3 3 3 11 11 30 4 4 4 12 12 32 1 1 1 34 34 35 2 2 2 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 5 6 18 6 18 18 7 8 19 8 19 19 16 17 13 14 20 14 20 20 13 15 21 15 21 21 12 16 22 16 22 22 11 17 23 17 23 23 10 24 25 24 25 25 15 26 27 26 27 27 14 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 108.9807 110.2489 93.5228 119.8705 110.7848 110.2579 110.2369 108.9874 93.5316 119.8715 110.2548 110.7852 113.3988 113.39 102.1739 108.1772 112.6591 101.5551 116.8273 114.1744 102.1708 108.1814 112.6578 101.5554 116.8275 114.1743 102.6405 112.68 110.3673 115.195 109.3638 106.5839 102.6429 112.6681 110.3758 115.2013 109.357 106.5857 94.3497 113.9736 112.9774 113.9739 112.9769 108.244 103.0842 111.8824 110.5887 112.6692 111.1834 107.4674 103.0839 110.5902 111.8806 111.1846 112.6692 107.4671 104.153 108.9223 109.4668 111.9973 112.1781 109.918 104.1424 109.4737 108.9198 112.1634 112.0234 109.9127 105.9517 106.0112 105.9456 112.8741 112.7238 112.605 106.0118 105.952 105.9471 112.8745 112.6043 112.722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 5 6 18 3 3 3 5 5 5 6 6 6 7 8 19 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 13 13 13 14 14 14 20 20 20 11 11 11 14 14 14 20 20 20 11 11 11 13 13 13 20 20 20 13 13 13 15 15 15 21 21 21 12 12 12 15 15 15 21 21 21 12 12 12 13 13 13 21 21 21 9 9 9 16 16 16 22 22 22 9 9 9 12 12 12 22 22 22 10 10 10 11 11 11 23 23 23 9 9 9 26 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 3 3 3 18 18 18 18 18 18 18 18 18 4 4 4 19 19 19 19 19 19 19 19 19 16 16 16 17 17 17 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 16 16 16 34 35 36 34 35 36 34 35 36 17 17 17 37 38 39 37 38 39 37 38 39 11 30 31 12 32 33 12 16 22 12 16 22 12 16 22 10 24 25 10 24 25 10 24 25 15 26 27 15 26 27 15 26 27 11 17 23 11 17 23 11 17 23 9 24 25 9 24 25 9 24 25 14 28 29 14 28 29 14 28 29 10 17 23 10 17 23 10 17 23 3 30 31 3 30 31 3 30 31 4 32 33 4 32 33 4 32 33 10 28 29 10 28 29 10 28 55.1909 -78.3012 168.5909 178.1305 -61.6965 58.1633 -70.0356 50.1373 169.9971 65.0304 -174.7967 -54.9369 78.4159 -55.0733 -168.4786 61.6926 -178.1335 -58.1674 174.7827 -65.0434 54.9226 -50.1523 70.0216 -170.0124 -175.095 -55.4383 64.7699 175.5049 -64.3797 55.8248 35.1759 -89.3348 151.6454 -71.4736 164.0158 44.9959 161.3587 36.848 -82.1718 -55.797 62.8746 -173.0215 55.9089 174.5806 -61.3155 -179.2152 -60.5436 63.5603 71.771 -49.5446 -169.3078 -35.3073 -156.623 83.6139 -161.9408 76.7435 -43.0196 -35.189 89.3242 -151.6556 71.4609 -164.0258 -45.0057 -161.3692 -36.8559 82.1642 55.8016 -62.8698 173.0265 -55.908 -174.5794 61.3169 179.216 60.5446 -63.5591 -71.7715 169.3055 49.543 35.3049 -83.6181 156.6194 161.9388 43.0158 -76.7467 0.008 -122.8172 117.2024 122.8427 0.0176 -119.9628 -117.1784 119.9965 0.0161 -67.8941 174.5533 50.3968 174.8019 57.2492 -66.9073 53.3061 -64.2465 171.597 68.0772 -50.2081 -174.3664 -174.62 67.0947 -57.0636 -53.1276 -171.4129 64.4287 0.0014 118.5105 -120.7764 120.7817 -120.7093 0.0038 -118.5055 0.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.24409999999983 AuxInfo=1/0/N:18,19,14,15,13,16,17,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:12.1,13.1,14.1,15.1/rA:39SSOOO1O1O1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s9;s10s11;s9s10;s9;s10s14;s3s11;s4s12;s1;s2;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.757070 0.000000 1.688292 6.837684 0.000000 6.837657 1.688305 5.659790 0.000000 1.437524 7.498861 2.513836 6.770473 0.000000 1.438351 7.882193 2.511605 7.080346 2.488091 0.000000 7.881960 1.438347 7.079950 2.511611 7.762332 7.742393 0.000000 7.499092 1.437522 6.770890 2.513850 6.983071 7.762651 2.488089 0.000000 4.519938 6.165708 3.013179 4.681080 5.417077 4.630447 6.244096 6.721568 0.000000 6.166368 4.518985 4.681478 3.012400 6.721667 6.245433 4.629332 5.416430 2.268189 0.000000 3.949736 5.268356 2.350171 3.793723 4.478557 4.397436 5.609416 5.568046 1.564302 2.449719 0.000000 5.268285 3.949754 3.793593 2.350212 5.567519 5.609916 4.397253 4.478738 2.449718 1.564307 1.566920 0.000000 5.408591 5.407160 4.092879 4.091874 6.214287 5.215654 5.213688 6.213380 1.553612 1.553615 2.426136 2.426128 0.000000 5.804932 6.763344 4.198790 5.140069 6.662544 6.070140 6.990209 7.432207 1.555107 2.437663 2.518773 2.962882 2.410067 0.000000 6.763752 5.804406 5.140279 4.198431 7.432112 6.991231 6.069310 6.662331 2.437667 1.555099 2.962858 2.518777 2.410075 1.553602 0.000000 2.672284 5.424766 1.446407 4.284103 3.111521 3.090622 5.638609 5.454093 2.560808 3.615883 1.529765 2.615742 3.207590 3.879024 4.417067 0.000000 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74093 1.22755 0.97452 1.00714 1.18377 0.29347 1.79947 1.79893 1.80078 0.20850 0.20842 0.20757 0.74388 0.73232 0.75683 0.47188 0.35945 0.24988 0.74093 1.22755 0.97452 1.00714 1.18377 0.29348 1.79947 1.79893 1.80078 0.20850 0.20842 0.20757 0.74396 0.73228 0.75680 0.47185 0.35951 0.24986 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0.86074 0.88589 0.91247 0.11185 0.15539 0.22305 1.17437 0.81406 0.74165 0.67647 0.68615 0.95206 0.96402 -0.00232 0.14749 0.20577 1.17437 0.81406 0.74164 0.67645 0.68594 0.95206 0.96423 -0.00238 0.14745 0.20587 1.17404 0.81430 0.73121 0.76949 0.87649 0.96119 0.96960 0.12618 0.19302 0.19688 1.17404 0.81430 0.73121 0.76949 0.87624 0.96131 0.96973 0.12593 0.19315 0.19700 0.51981 0.21942 0.51980 0.21940 0.51325 0.24776 0.51326 0.24774 0.51961 0.24777 0.51716 0.24660 0.51877 0.26981 0.51832 0.24686 0.51832 0.24686 0.51877 0.26982 0.51555 0.24576 0.51348 0.24425 0.51348 0.24429 0.51554 0.24575 0.49599 0.21334 0.49520 0.21480 0.49540 0.21602 0.49520 0.21479 0.49599 0.21334 0.49541 0.21603 -0.0060 5.9195 -3.0159 6.6435 -87.9835 -147.8649 -137.4903 0.0378 -0.0359 2.3404 36.4627 -23.4187 -13.0441 0.0378 -0.0359 2.3404 -0.1964 117.7223 -36.2528 -0.0006 32.2467 -92.4070 0.1074 36.9639 7.9092 -0.0534 -5310.5053 -2867.1314 -577.7191 0.4919 0.3592 -1.6636 -69.5872 2.6941 -25.1688 -1903.1390 -1508.3853 -572.9320 61.3817 0.9914 -0.5967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.24409999999983 AuxInfo=1/0/N:18,19,14,15,13,16,17,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:12.1,13.1,14.1,15.1/rA:39SSOOO1O1O1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s9;s10s11;s9s10;s9;s10s14;s3s11;s4s12;s1;s2;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.901442 0.000000 1.871982 7.030795 0.000000 7.029940 1.871968 5.811831 0.000000 1.620431 7.508700 2.846639 6.900184 0.000000 1.617932 8.262062 2.866795 7.518321 2.802673 0.000000 8.269615 1.617931 7.521290 2.866573 8.033114 8.315763 0.000000 7.503083 1.620430 6.900001 2.846743 6.797847 8.014790 2.802686 0.000000 4.747428 6.367634 2.978277 4.705045 5.666023 5.159770 6.746729 6.899906 0.000000 6.368885 4.745581 4.704200 2.979923 6.900546 6.751450 5.151317 5.666300 2.281284 0.000000 4.132339 5.449349 2.386158 3.869454 4.649352 4.882448 6.091022 5.700231 1.563912 2.467480 0.000000 5.449025 4.132514 3.869663 2.386011 5.698661 6.091582 4.879875 4.652093 2.467466 1.563876 1.596758 0.000000 5.618017 5.615063 4.056473 4.058472 6.448456 5.720598 5.712543 6.444577 1.555212 1.555213 2.426997 2.426917 0.000000 6.038352 6.993185 4.188828 5.168440 6.895409 6.601902 7.522124 7.635972 1.557779 2.453968 2.528339 2.984838 2.411625 0.000000 6.993826 6.037509 5.167804 4.189752 7.633080 7.528778 6.593090 6.899194 2.453966 1.557790 2.984776 2.528385 2.411639 1.575981 0.000000 2.813959 5.558128 1.485196 4.370689 3.279410 3.529029 6.054350 5.523004 2.583079 3.647654 1.539434 2.648079 3.233573 3.903564 4.451977 0.000000 5.558012 2.813823 4.370996 1.485217 5.525284 6.051106 3.529793 3.278304 3.647501 2.582878 2.648181 1.539445 3.233202 4.451945 3.903522 2.907592 0.000000 1.896111 9.520625 2.745133 8.458474 2.898560 2.887449 9.999430 9.126035 5.449123 7.404146 5.064591 6.575581 6.634513 6.446811 7.675988 4.140597 7.012321 0.000000 9.517838 1.896107 8.458201 2.745317 9.124186 9.992611 2.887390 2.898563 7.405815 5.452135 6.575800 5.065403 6.637272 7.678379 6.450080 7.011383 4.140468 11.013263 0.000000 4.232779 7.227339 2.605138 5.661906 5.403982 4.511022 7.510631 7.663359 1.101197 3.335773 2.232796 3.453243 2.275328 2.245950 3.448729 2.721283 4.476671 4.744274 8.390742 0.000000 7.228808 4.229934 5.661055 2.607692 7.665424 7.514545 4.499566 5.403193 3.335777 1.101200 3.453274 2.232751 2.275333 3.448729 2.245961 4.476863 2.721025 8.389339 4.748405 4.346129 0.000000 4.266905 6.052693 2.508780 4.452838 4.668684 5.306581 6.894311 6.140437 2.207546 3.191973 1.106065 2.223551 3.368192 2.650201 3.270401 2.136635 3.367721 4.873548 7.029382 2.729908 4.192732 0.000000 6.051000 4.268597 4.453769 2.507099 6.135092 6.893597 5.304752 4.676381 3.192090 2.207629 2.223468 1.106071 3.368236 3.270698 2.650478 3.367344 2.136674 7.029661 4.873690 4.192822 2.729931 2.330101 0.000000 5.246262 5.242524 3.955093 3.957369 6.026875 5.140678 5.133851 6.019495 2.244337 2.244342 2.719756 2.719634 1.105238 3.432694 3.432709 2.994994 2.994495 6.504438 6.506729 2.695513 2.695528 3.800193 3.800128 0.000000 6.415335 6.411636 4.891281 4.893678 7.385024 6.358569 6.347933 7.380370 2.231380 2.231375 3.438100 3.438029 1.104312 2.675026 2.675044 4.243730 4.243322 7.307325 7.310962 2.697457 2.697448 4.285255 4.285345 1.790325 0.000000 6.000140 7.429140 4.149217 5.597007 6.765982 6.797645 8.142938 7.897849 2.220669 3.235758 2.705850 3.346488 3.383186 1.105170 2.246703 4.073590 4.863586 6.177444 8.057987 2.729098 4.242637 2.354207 3.346860 4.320939 3.764058 0.000000 6.611004 7.902308 4.831583 6.095753 7.639526 7.018933 8.298357 8.633692 2.204185 3.205546 3.496305 4.002002 2.852923 1.105025 2.227868 4.727793 5.408804 6.861997 8.561183 2.511358 4.077634 3.651610 4.343903 3.883718 2.687194 1.782028 0.000000 7.903648 6.609314 6.094764 4.833059 8.631969 8.306653 7.007456 7.642305 3.205589 2.204213 4.001982 3.496336 2.852996 2.227881 1.105024 5.408943 4.727682 8.558245 6.866288 4.077691 2.511373 4.343616 3.651856 3.883793 2.687286 2.990113 2.374614 0.000000 7.428573 6.000571 5.597032 4.149283 7.892276 8.147659 6.790051 6.773270 3.235718 2.220656 3.346325 2.705886 3.383175 2.246703 1.105170 4.863418 4.073656 8.056248 6.180293 4.242600 2.729103 3.346459 2.354487 4.320922 3.764069 2.427867 2.990141 1.782023 0.000000 2.949861 5.151749 2.120343 4.195155 2.820666 3.873137 5.815964 4.826065 3.552426 4.215016 2.206831 2.910705 4.102521 4.722642 5.085146 1.106457 2.790109 4.391514 6.641398 3.798045 4.922418 2.526275 3.411317 3.805203 5.168658 4.766481 5.643783 6.099964 5.309980 0.000000 3.042957 5.411208 2.127724 4.389921 3.646115 3.221490 5.610381 5.519692 2.793299 3.686156 2.209529 2.988431 2.978687 4.289135 4.732156 1.107036 2.932178 4.587321 6.997967 2.843677 4.371289 3.080793 3.924121 2.390895 3.911071 4.701474 4.986078 5.557274 5.316041 1.812279 0.000000 5.415733 3.039272 4.391972 2.127850 5.529850 5.611070 3.219392 3.638747 3.686311 2.791477 2.989845 2.209377 2.977445 4.731691 4.287713 2.935116 1.107064 7.001253 4.586149 4.371882 2.840828 3.925815 3.080560 2.389869 3.909342 5.316169 5.556496 4.984112 4.700226 3.004260 2.538435 0.000000 5.147759 2.953021 4.194112 2.120298 4.824594 5.806139 3.879434 2.822824 4.213760 3.552308 2.909840 2.207135 4.100974 5.084981 4.723159 2.787554 1.106415 6.641390 4.391536 4.920625 3.798191 3.411577 2.527905 3.802803 5.167144 5.310350 6.099506 5.644204 4.767818 2.253888 2.997592 1.812209 0.000000 2.438632 10.273051 3.728518 9.334616 3.163516 3.110267 10.702687 9.780801 6.490036 8.418419 6.087593 7.561823 7.607726 7.530922 8.750745 5.042416 7.878378 1.098539 11.830895 5.756791 9.376116 5.927246 8.030851 7.390818 8.268402 7.275147 7.923339 9.628333 9.139114 5.191440 5.388317 7.812808 7.439677 0.000000 2.438563 9.440059 2.843974 8.320234 3.008816 3.770412 10.088642 8.979618 5.476628 7.348288 4.924423 6.407131 6.782543 6.294294 7.496707 4.185538 6.936488 1.097151 10.819445 4.912700 8.358534 4.505661 6.694578 6.774822 7.518499 5.854320 6.794159 8.434831 7.734243 4.304056 4.864072 7.098188 6.499516 1.829622 0.000000 2.437854 9.802615 2.805861 8.612741 3.774268 3.030303 10.201358 9.580957 5.069765 7.192344 5.006528 6.578953 6.279847 6.008762 7.354294 4.269325 7.169380 1.097497 11.262870 4.214313 8.206444 4.878617 7.098185 6.227478 6.815800 5.799513 6.264891 8.145005 7.831570 4.772070 4.625403 7.096659 6.962864 1.828318 1.825899 0.000000 9.432899 2.438567 8.318592 2.844154 8.969966 10.077998 3.770362 3.008937 7.351986 5.483645 6.407762 4.926876 6.788002 7.502970 6.302966 6.933682 4.184845 10.816820 1.097149 8.361322 4.921829 6.694648 4.508064 6.778482 7.525776 7.739473 8.442180 6.804986 5.863140 6.495730 7.093078 4.862382 4.301674 11.654026 10.517166 11.104681 0.000000 10.270503 2.438635 9.334576 3.728672 9.780761 10.694199 3.110311 3.163409 8.419315 6.491779 7.562136 6.088367 7.608817 8.752558 7.533363 7.877551 5.042239 11.831731 1.098541 9.376679 5.758973 8.031347 5.928215 7.391213 8.269897 9.140928 9.630323 7.926268 7.277863 7.440572 7.808776 5.386250 5.192248 12.600552 11.658589 12.128470 1.829627 0.000000 9.802823 2.437877 8.613154 2.806145 9.581871 10.200531 3.030151 3.774310 7.194052 5.072058 6.578647 5.005994 6.284056 7.354743 6.009229 7.169818 4.269867 11.263439 1.097504 8.208606 4.218240 7.095946 4.875032 6.232894 6.821208 7.830271 8.146417 6.266641 5.797545 6.964111 7.096639 4.626752 4.772528 12.129043 11.105928 11.409352 1.825896 1.828306 0.000000 0.3857359 0.1465306 0.1155677 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= 234 234 235 235 235 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 64718 LenC2= 11087 LenP2D= 33768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.14D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 232 232 232 232 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1675.92931935525 -1675.96865800994 -0.039338654696 -1676.62327287886 -0.654614868921 -1676.50422291616 0.119049962702 -1676.84676441787 -0.342541501709 -1676.88750582791 -0.040741410045 -1676.89143609254 -0.003930264628 -1676.89161029642 -0.000174203877 -1676.89161450242 -0.000004206005 -1676.89151278953 0.000101712890 -1676.89151076252 0.000002027012 -1676.89151357958 -0.000002817058 -1676.89151359272 -0.000000013141 -1676.89151364244 -0.000000049718 -1676.89151364349 -0.000000001048 -1676.89151364364 -0.000000000159 -1676.89151364370 -0.000000000051 -1676.89151364363 0.000000000067 -1676.89151364 18 1.673870415433e+03 -7.775774631025e+03 2.513011828559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36586686e-03 2.32890709e+00 -1.18655555e+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 16 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032449451 0.098016747 -0.056563054 -0.032643360 0.097968309 -0.056552539 -0.008411087 0.052209124 -0.024423093 0.008311089 0.052209309 -0.024446512 -0.046732415 -0.164091154 -0.101473746 0.005662902 -0.006951836 0.197596843 -0.005347720 -0.006894832 0.197611807 0.046756060 -0.164075543 -0.101496223 0.000312035 0.001042719 -0.000622291 -0.000313306 0.001027776 -0.000603197 0.006992703 0.004312849 -0.001196012 -0.006997160 0.004296615 -0.001170896 -0.000004827 0.000347302 -0.005725782 0.006704187 0.000511620 0.001787688 -0.006705424 0.000513501 0.001784737 -0.013517219 -0.005292792 -0.001425766 0.013538263 -0.005272498 -0.001464703 0.065382127 0.036662224 -0.030705907 -0.065470002 0.036581317 -0.030616899 0.003689342 -0.000428495 -0.000157258 -0.003683520 -0.000430594 -0.000156110 -0.000398566 -0.003055652 0.005247890 0.000396921 -0.003047252 0.005235525 0.000006237 -0.006290471 0.001704255 -0.000002838 0.005487551 0.001377271 0.002608358 -0.001039539 -0.003735569 0.001205712 0.002207784 0.002549550 -0.001207970 0.002206762 0.002550724 -0.002607150 -0.001045128 -0.003732625 -0.001719853 0.000262553 0.002410275 -0.003692272 -0.000487103 0.000787295 0.003683881 -0.000486186 0.000783833 0.001722289 0.000263312 0.002413757 -0.006345609 -0.007563100 0.005060831 -0.008649385 -0.003979460 0.001342389 -0.007930555 -0.002090497 0.004825345 0.008655936 -0.003970099 0.001331126 0.006361638 -0.007555047 0.005052718 0.007941108 -0.002080097 0.004814323 0.197611807 0.041990808 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1677.04890427637 -1677.04897985257 -0.000075576196 -1677.04897182924 0.000008023332 -1677.04898039972 -0.000008570478 -1677.04940039952 -0.000419999799 -1677.04939949421 0.000000905311 -1677.04940035842 -0.000000864212 -1677.04940093508 -0.000000576666 -1677.04940111613 -0.000000181051 -1677.04940111806 -0.000000001923 -1677.04940112031 -0.000000002251 -1677.04940112038 -0.000000000072 -1677.04940112042 -0.000000000038 -1677.04940112 13 1.670818845863e+03 -7.606863656864e+03 2.431340944765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.316702 -88.316696 -18.808945 -18.808940 -18.786076 -18.786064 -18.785594 -18.785585 -9.966624 -9.966613 -9.960671 -9.960650 -9.921487 -9.921440 -9.905257 -9.905254 -9.895984 -9.895926 -9.895462 -7.907622 -7.907613 -5.927269 -5.927263 -5.926189 -5.926183 -5.924742 -5.924736 -1.001742 -1.001730 -0.925146 -0.924319 -0.899563 -0.899554 -0.803498 -0.738207 -0.737713 -0.705090 -0.680614 -0.639936 -0.629181 -0.612156 -0.586974 -0.581933 -0.525837 -0.502276 -0.489092 -0.487287 -0.473503 -0.457224 -0.453482 -0.447801 -0.447711 -0.444641 -0.442611 -0.418667 -0.415723 -0.415656 -0.411418 -0.400026 -0.395390 -0.387674 -0.365320 -0.362816 -0.354476 -0.342015 -0.326296 -0.310608 -0.308449 -0.296941 -0.295678 -0.290921 -0.282635 -0.272201 -0.270862 -0.266626 -0.265766 -0.263377 -0.261532 -0.257848 -0.257710 -0.256710 -0.244319 -0.241489 -0.124894 -0.122154 -0.065874 -0.065129 -0.020042 -0.019104 0.011988 0.012735 0.039440 0.067888 0.068505 0.071691 0.085708 0.089352 0.095908 0.097828 0.106417 0.121124 0.121846 0.132922 0.134941 0.135954 0.137066 0.140782 0.143410 0.145137 0.155877 0.158575 0.165615 0.178314 0.178912 0.193508 0.193995 0.202277 0.216628 0.216752 0.219710 0.221979 0.230776 0.234052 0.235774 0.238007 0.246418 0.251632 0.263258 0.275933 0.277884 0.279194 0.297583 0.322836 0.324960 0.339736 0.349838 0.364055 0.379323 0.385978 0.400348 0.418830 0.431424 0.433317 0.442367 0.447689 0.455189 0.455814 0.463090 0.476857 0.479012 0.483891 0.497920 0.504126 0.519214 0.540550 0.556512 0.573014 0.579600 0.592060 0.597812 0.614398 0.617403 0.633712 0.652729 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5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74109 1.22731 0.97805 1.00532 1.17322 0.51152 1.79747 1.79563 1.79651 0.20989 0.20954 0.20819 0.69504 0.67609 0.70325 0.51736 0.41060 0.28923 0.74109 1.22731 0.97805 1.00532 1.17321 0.51153 1.79747 1.79563 1.79651 0.20989 0.20954 0.20820 0.69506 0.67618 0.70315 0.51705 0.40979 0.29037 1.13269 0.85905 0.96227 0.97135 0.97954 1.01543 1.31286 0.27731 0.41481 0.50546 1.13269 0.85905 0.96228 0.97135 0.97961 1.01681 1.31139 0.27736 0.41528 0.50496 1.13289 0.85887 0.98293 1.01955 1.16753 0.98573 1.09909 0.47844 0.36297 0.42935 1.13290 0.85887 0.98359 1.01771 1.20188 1.21793 0.83241 0.49594 0.48301 0.28517 1.13290 0.85887 0.98359 1.01769 1.20172 1.21871 0.83180 0.49583 0.48355 0.28476 1.13289 0.85887 0.98293 1.01956 1.16712 0.98202 1.10320 0.47815 0.36115 0.43142 1.17437 0.81407 0.72571 0.58767 0.91182 0.84861 0.84067 0.21615 -0.00213 0.04434 1.17437 0.81407 0.72572 0.58767 0.91174 0.84864 0.84073 0.21606 -0.00218 0.04457 1.17437 0.81400 0.72416 0.60110 0.83906 0.85237 0.91025 0.04483 0.01211 0.11787 1.17437 0.81400 0.72416 0.60112 0.83916 0.85234 0.91020 0.04495 0.01191 0.11770 1.17432 0.81417 0.72278 0.63841 0.84174 0.92108 0.88806 0.08484 0.34306 0.11894 1.17433 0.81421 0.72341 0.63899 0.85309 0.88303 0.90860 0.11481 0.15334 0.22071 1.17433 0.81421 0.72340 0.63902 0.85315 0.88301 0.90857 0.11488 0.15330 0.22063 1.17441 0.81407 0.74174 0.67842 0.67825 0.94004 0.96655 -0.00153 0.14396 0.22435 1.17441 0.81407 0.74175 0.67842 0.67828 0.94015 0.96639 -0.00157 0.14421 0.22410 1.17430 0.81424 0.73962 0.79125 0.80921 0.93935 0.94258 0.14328 0.18576 0.19010 1.17430 0.81424 0.73962 0.79125 0.80934 0.94039 0.94141 0.14332 0.18638 0.18946 0.51665 0.21833 0.51665 0.21832 0.51674 0.24811 0.51672 0.24807 0.51607 0.25560 0.51425 0.25267 0.51593 0.27482 0.51595 0.25302 0.51595 0.25301 0.51593 0.27483 0.51327 0.24486 0.51437 0.25537 0.51434 0.25539 0.51332 0.24482 0.50046 0.21681 0.50001 0.21252 0.49978 0.21141 0.50001 0.21252 0.50046 0.21680 0.49978 0.21142 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 S S O O O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.054670 1.054650 -0.430766 -0.430773 -0.517352 -0.509399 -0.509414 -0.517317 -0.161284 -0.161389 -0.090113 -0.089907 -0.547395 -0.484518 -0.484499 -0.360255 -0.360198 -0.729695 -0.729707 0.265020 0.265027 0.235151 0.235213 0.228327 0.233081 0.209252 0.231030 0.231040 0.209243 0.241868 0.230255 0.230263 0.241861 0.282737 0.287464 0.288812 0.287467 0.282745 0.288805 0.00000 2.73500895e-04 2.49180245e+00 -1.42200231e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0007 6.3335 -3.6144 7.2923 -92.1884 -150.3706 -137.8316 0.1252 0.1191 4.1634 34.6085 -23.5737 -11.0347 0.1252 0.1191 4.1634 0.3607 143.4632 -46.1935 -0.2312 37.3263 -116.9467 0.1928 46.1677 0.7916 -0.2474 -5845.4407 -3228.7974 -641.3373 2.6613 6.1262 -0.8116 -45.6134 6.4045 -13.5331 -2034.8788 -1606.2842 -654.5613 132.7335 2.1034 0.2504 0 -1677.0494011 8.807E-9 1.646E-5 25.7305432,-17.5265031,-8.2040401,0.0930651,0.0885804,3.0954171 C01 [X(C11H20O6S2)] 0.0002735 2.4918025 -1.4220023 @ -0.000020645 0.000023295 -0.000003228 0.000017214 0.000022509 -0.000005951 0.000030458 -0.000032271 0.000033720 -0.000031951 -0.000033521 0.000035034 0.000003045 -0.000022966 0.000032511 -0.000009629 0.000013631 0.000003692 0.000011398 0.000011999 0.000003803 -0.000000712 -0.000023751 0.000033515 -0.000005438 -0.000001965 -0.000011656 0.000005219 -0.000002298 -0.000009187 0.000015428 0.000010566 0.000008143 -0.000013756 0.000007923 0.000005660 -0.000000499 -0.000006977 -0.000004814 0.000018259 0.000004599 -0.000013872 -0.000018937 0.000004502 -0.000018163 -0.000037388 0.000022022 -0.000006223 0.000038009 0.000024737 -0.000001072 0.000023434 0.000046636 -0.000032200 -0.000022379 0.000048373 -0.000030757 -0.000000425 0.000003064 -0.000004488 0.000000236 0.000002994 -0.000004500 -0.000004659 -0.000004930 -0.000007938 0.000003922 -0.000005268 -0.000007799 0.000000184 0.000012380 -0.000004703 -0.000000389 0.000011550 -0.000018350 -0.000002604 -0.000006851 -0.000010742 -0.000003479 -0.000003262 -0.000016136 0.000003309 -0.000004148 -0.000015759 0.000001556 -0.000006390 -0.000011216 0.000009746 -0.000007473 0.000004048 0.000017598 -0.000000448 0.000004819 -0.000018579 0.000001641 0.000004988 -0.000008362 -0.000008730 0.000001333 -0.000003919 -0.000006989 0.000010969 -0.000003911 -0.000021322 0.000007243 0.000000740 -0.000020807 0.000016203 0.000003626 -0.000022778 0.000006823 0.000004454 -0.000007635 0.000011138 -0.000000170 -0.000021640 0.000015111 292.24409999999983 AuxInfo=1/0/N:18,19,14,15,13,16,17,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:12.1,13.1,14.1,15.1/rA:39SSOOO1O1O1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s9;s10s11;s9s10;s9;s10s14;s3s11;s4s12;s1;s2;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000257858 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H20O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.24409999999983 0 1 AuxInfo=1/0/N:18,19,14,15,13,16,17,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:12.1,13.1,14.1,15.1/rA:39SSOOO1O1O1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s9;s10s11;s9s10;s9;s10s14;s3s11;s4s12;s1;s2;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27435.inp" -scrdir="/scratch/" chk=000257858-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 000257858 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 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000502 0.000079 0.055696 0.018340 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.614848e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1827.6545209238 246 560 246 83 83 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 39 39 39 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 0 292.24409999999983 AuxInfo=1/0/N:18,19,14,15,13,16,17,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:12.1,13.1,14.1,15.1/rA:39SSOOO1O1O1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s9;s10s11;s9s10;s9;s10s14;s3s11;s4s12;s1;s2;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.901442 0.000000 1.871982 7.030795 0.000000 7.029940 1.871967 5.811831 0.000000 1.620431 7.508700 2.846639 6.900185 0.000000 1.617932 8.262062 2.866795 7.518321 2.802673 0.000000 8.269614 1.617930 7.521289 2.866572 8.033114 8.315762 0.000000 7.503083 1.620429 6.900002 2.846742 6.797847 8.014790 2.802685 0.000000 4.747428 6.367634 2.978277 4.705046 5.666023 5.159771 6.746729 6.899906 0.000000 6.368884 4.745580 4.704199 2.979923 6.900546 6.751449 5.151317 5.666300 2.281284 0.000000 4.132339 5.449349 2.386158 3.869455 4.649352 4.882448 6.091022 5.700231 1.563912 2.467479 0.000000 5.449024 4.132515 3.869663 2.386012 5.698661 6.091582 4.879875 4.652094 2.467466 1.563875 1.596758 0.000000 5.618017 5.615063 4.056473 4.058472 6.448456 5.720598 5.712542 6.444577 1.555212 1.555213 2.426997 2.426916 0.000000 6.038351 6.993184 4.188827 5.168440 6.895409 6.601902 7.522123 7.635972 1.557778 2.453968 2.528339 2.984838 2.411625 0.000000 6.993826 6.037508 5.167804 4.189753 7.633080 7.528778 6.593089 6.899193 2.453965 1.557789 2.984776 2.528385 2.411639 1.575981 0.000000 2.813959 5.558128 1.485196 4.370689 3.279411 3.529029 6.054350 5.523005 2.583079 3.647653 1.539433 2.648079 3.233573 3.903563 4.451977 0.000000 5.558011 2.813823 4.370996 1.485217 5.525284 6.051106 3.529793 3.278304 3.647501 2.582878 2.648181 1.539445 3.233202 4.451944 3.903522 2.907591 0.000000 1.896111 9.520625 2.745133 8.458474 2.898560 2.887449 9.999429 9.126035 5.449123 7.404145 5.064591 6.575580 6.634513 6.446810 7.675987 4.140597 7.012320 0.000000 9.517838 1.896107 8.458202 2.745317 9.124186 9.992611 2.887390 2.898563 7.405815 5.452135 6.575800 5.065404 6.637272 7.678379 6.450080 7.011383 4.140468 11.013263 0.000000 4.232778 7.227339 2.605138 5.661906 5.403982 4.511022 7.510630 7.663359 1.101197 3.335773 2.232796 3.453243 2.275328 2.245950 3.448730 2.721283 4.476671 4.744272 8.390743 0.000000 7.228808 4.229933 5.661055 2.607692 7.665425 7.514545 4.499565 5.403192 3.335777 1.101201 3.453274 2.232751 2.275333 3.448729 2.245961 4.476863 2.721024 8.389339 4.748404 4.346129 0.000000 4.266905 6.052693 2.508780 4.452838 4.668684 5.306581 6.894311 6.140437 2.207546 3.191973 1.106065 2.223551 3.368193 2.650200 3.270401 2.136635 3.367720 4.873547 7.029383 2.729908 4.192732 0.000000 6.051000 4.268596 4.453770 2.507099 6.135093 6.893598 5.304751 4.676381 3.192090 2.207628 2.223468 1.106072 3.368237 3.270698 2.650478 3.367345 2.136674 7.029661 4.873690 4.192823 2.729931 2.330102 0.000000 5.246262 5.242524 3.955093 3.957369 6.026875 5.140677 5.133850 6.019494 2.244338 2.244342 2.719755 2.719633 1.105238 3.432694 3.432709 2.994994 2.994495 6.504437 6.506729 2.695514 2.695529 3.800193 3.800128 0.000000 6.415334 6.411636 4.891281 4.893678 7.385024 6.358569 6.347933 7.380370 2.231380 2.231375 3.438100 3.438028 1.104312 2.675026 2.675044 4.243730 4.243322 7.307324 7.310963 2.697458 2.697448 4.285255 4.285346 1.790326 0.000000 6.000140 7.429139 4.149217 5.597007 6.765982 6.797645 8.142937 7.897849 2.220668 3.235757 2.705850 3.346488 3.383186 1.105169 2.246702 4.073589 4.863585 6.177443 8.057987 2.729098 4.242637 2.354207 3.346860 4.320939 3.764057 0.000000 6.611003 7.902308 4.831583 6.095754 7.639527 7.018934 8.298356 8.633692 2.204185 3.205545 3.496305 4.002002 2.852923 1.105025 2.227868 4.727793 5.408803 6.861997 8.561183 2.511359 4.077635 3.651610 4.343903 3.883718 2.687194 1.782028 0.000000 7.903648 6.609314 6.094764 4.833060 8.631970 8.306653 7.007456 7.642305 3.205589 2.204213 4.001982 3.496336 2.852996 2.227882 1.105024 5.408943 4.727683 8.558244 6.866289 4.077692 2.511373 4.343616 3.651856 3.883793 2.687286 2.990113 2.374614 0.000000 7.428572 6.000571 5.597032 4.149284 7.892276 8.147659 6.790051 6.773270 3.235717 2.220656 3.346325 2.705886 3.383175 2.246703 1.105170 4.863418 4.073656 8.056248 6.180294 4.242601 2.729104 3.346459 2.354487 4.320923 3.764069 2.427867 2.990141 1.782023 0.000000 2.949861 5.151749 2.120343 4.195156 2.820665 3.873137 5.815964 4.826066 3.552427 4.215016 2.206831 2.910705 4.102522 4.722642 5.085146 1.106458 2.790109 4.391513 6.641399 3.798045 4.922419 2.526276 3.411318 3.805204 5.168659 4.766482 5.643784 6.099965 5.309981 0.000000 3.042957 5.411208 2.127724 4.389921 3.646116 3.221490 5.610381 5.519692 2.793299 3.686155 2.209529 2.988431 2.978687 4.289134 4.732156 1.107037 2.932178 4.587321 6.997967 2.843677 4.371289 3.080793 3.924121 2.390895 3.911071 4.701474 4.986078 5.557274 5.316041 1.812279 0.000000 5.415732 3.039272 4.391972 2.127851 5.529850 5.611070 3.219391 3.638748 3.686311 2.791477 2.989845 2.209378 2.977444 4.731691 4.287712 2.935116 1.107064 7.001252 4.586150 4.371882 2.840828 3.925816 3.080561 2.389868 3.909342 5.316168 5.556496 4.984112 4.700226 3.004261 2.538434 0.000000 5.147759 2.953021 4.194112 2.120299 4.824594 5.806138 3.879434 2.822824 4.213760 3.552307 2.909839 2.207135 4.100974 5.084981 4.723158 2.787554 1.106416 6.641389 4.391537 4.920625 3.798191 3.411577 2.527905 3.802803 5.167144 5.310350 6.099506 5.644204 4.767819 2.253889 2.997592 1.812209 0.000000 2.438632 10.273050 3.728518 9.334616 3.163516 3.110267 10.702686 9.780801 6.490037 8.418418 6.087593 7.561822 7.607726 7.530922 8.750745 5.042416 7.878377 1.098540 11.830895 5.756790 9.376116 5.927246 8.030851 7.390817 8.268402 7.275147 7.923339 9.628333 9.139114 5.191439 5.388317 7.812807 7.439677 0.000000 2.438564 9.440059 2.843975 8.320234 3.008816 3.770413 10.088642 8.979619 5.476628 7.348288 4.924423 6.407131 6.782543 6.294294 7.496708 4.185539 6.936488 1.097151 10.819446 4.912700 8.358535 4.505661 6.694579 6.774822 7.518499 5.854320 6.794159 8.434832 7.734244 4.304056 4.864073 7.098189 6.499516 1.829622 0.000000 2.437853 9.802615 2.805861 8.612741 3.774268 3.030303 10.201357 9.580957 5.069765 7.192343 5.006528 6.578952 6.279847 6.008762 7.354294 4.269325 7.169380 1.097497 11.262870 4.214312 8.206444 4.878617 7.098186 6.227477 6.815800 5.799513 6.264891 8.145006 7.831570 4.772070 4.625403 7.096659 6.962863 1.828317 1.825899 0.000000 9.432899 2.438567 8.318593 2.844154 8.969966 10.077998 3.770362 3.008937 7.351986 5.483645 6.407762 4.926877 6.788002 7.502970 6.302966 6.933682 4.184845 10.816819 1.097149 8.361323 4.921829 6.694648 4.508064 6.778482 7.525776 7.739473 8.442180 6.804987 5.863141 6.495731 7.093078 4.862383 4.301674 11.654026 10.517166 11.104682 0.000000 10.270502 2.438634 9.334576 3.728671 9.780761 10.694198 3.110310 3.163409 8.419315 6.491778 7.562136 6.088367 7.608816 8.752557 7.533362 7.877550 5.042239 11.831730 1.098540 9.376678 5.758972 8.031347 5.928215 7.391212 8.269896 9.140928 9.630322 7.926267 7.277862 7.440572 7.808775 5.386250 5.192248 12.600551 11.658589 12.128470 1.829627 0.000000 9.802823 2.437876 8.613154 2.806144 9.581871 10.200530 3.030151 3.774310 7.194052 5.072058 6.578647 5.005994 6.284055 7.354743 6.009229 7.169818 4.269867 11.263439 1.097505 8.208606 4.218239 7.095946 4.875032 6.232894 6.821208 7.830271 8.146417 6.266641 5.797545 6.964111 7.096638 4.626752 4.772528 12.129043 11.105928 11.409352 1.825897 1.828305 0.000000 C11H20O6S2 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 0 292.24409999999983 AuxInfo=1/0/N:18,19,14,15,13,16,17,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13,14,15)(16,17)(18,19)/CRV:12.1,13.1,14.1,15.1/rA:39SSOOO1O1O1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s9;s10s11;s9s10;s9;s10s14;s3s11;s4s12;s1;s2;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3857359 0.1465306 0.1155677 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= 13203 NPrTT= 64718 LenC2= 11087 LenP2D= 33768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.14D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 230 230 230 231 231 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1675.98844179142 -1676.29943138781 -0.310989596389 -1675.51559078421 0.783840603603 -1675.72962601046 -0.214035226247 -1676.99260196073 -1.262975950274 -1676.87160284275 0.120999117984 -1676.95639115763 -0.084788314879 -1677.04168684913 -0.085295691502 -1677.04880526853 -0.007118419398 -1677.04885804382 -0.000052775295 -1677.04886940940 -0.000011365581 -1677.04945767954 -0.000588270139 -1677.04945509086 0.000002588677 -1677.04945845173 -0.000003360869 -1677.04945873092 -0.000000279184 -1677.04945879546 -0.000000064545 -1677.04945880037 -0.000000004904 -1677.04945880319 -0.000000002825 -1677.04945880350 -0.000000000306 -1677.04945880344 0.000000000058 -1677.04945880351 -0.000000000070 -1677.04945880 21 1.670818570673e+03 -7.606863321332e+03 2.431340770932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063801. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 4.04D+02 7.12D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 4.75D+02 3.72D+00. 117 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 2.06D+00 1.98D-01. 117 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 9.22D-04 3.13D-03. 74 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.59D-07 4.53D-05. 10 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.23D-11 2.28D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.77D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 555 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.655 -0.011 193.250 0.007 -0.234 157.594 352.729 -0.253 406.151 -0.243 10.189 398.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3193.700S 2018-02-22T18:16:12.000+01:00 -88.31671 -88.31670 -18.80895 -18.80894 -18.78608 -18.78607 -18.78559 -18.78559 -9.96662 -9.96661 -9.96067 -9.96065 -9.92149 -9.92144 -9.90526 -9.90526 -9.89599 -9.89593 -9.89546 -7.90762 -7.90762 -5.92727 -5.92727 -5.92619 -5.92619 -5.92474 -5.92474 -1.00174 -1.00173 -0.92515 -0.92432 -0.89956 -0.89956 -0.80350 -0.73821 -0.73771 -0.70509 -0.68062 -0.63993 -0.62918 -0.61216 -0.58697 -0.58193 -0.52584 -0.50228 -0.48909 -0.48729 -0.47350 -0.45723 -0.45348 -0.44780 -0.44771 -0.44464 -0.44261 -0.41867 -0.41572 -0.41566 -0.41142 -0.40003 -0.39539 -0.38767 -0.36532 -0.36282 -0.35448 -0.34202 -0.32629 -0.31061 -0.30845 -0.29693 -0.29568 -0.29092 -0.28264 -0.27220 -0.27086 -0.26663 -0.26577 -0.26338 -0.26153 -0.25785 -0.25771 -0.25671 -0.24432 -0.24149 -0.12490 -0.12216 -0.06588 -0.06513 -0.02004 -0.01911 0.01198 0.01273 0.03943 0.06789 0.06850 0.07168 0.08571 0.08935 0.09591 0.09783 0.10642 0.12112 0.12185 0.13292 0.13494 0.13595 0.13706 0.14078 0.14341 0.14513 0.15587 0.15857 0.16561 0.17831 0.17891 0.19350 0.19399 0.20228 0.21663 0.21675 0.21971 0.22198 0.23078 0.23405 0.23578 0.23800 0.24642 0.25163 0.26325 0.27593 0.27788 0.27919 0.29758 0.32284 0.32496 0.33974 0.34983 0.36405 0.37932 0.38597 0.40035 0.41883 0.43143 0.43331 0.44236 0.44769 0.45518 0.45582 0.46309 0.47685 0.47900 0.48389 0.49792 0.50411 0.51921 0.54054 0.55651 0.57300 0.57960 0.59206 0.59781 0.61440 0.61740 0.63371 0.65273 0.65876 0.65975 0.66596 0.69521 0.70617 0.73568 0.73745 0.74937 0.75982 0.76266 0.76362 0.78904 0.80464 0.83022 0.83085 0.86974 0.87555 0.87925 0.91209 0.91838 0.92269 0.92828 0.97926 0.98139 1.01195 1.01933 1.02298 1.03134 1.03340 1.03896 1.04812 1.05950 1.06373 1.07226 1.08724 1.09756 1.10741 1.12913 1.14236 1.19933 1.20924 1.22837 1.23630 1.24693 1.30777 1.35107 1.35605 1.36405 1.37366 1.44379 1.45715 1.51229 1.58127 1.64570 1.70624 5.02555 5.03614 5.03698 5.04533 5.11253 5.12276 7.20118 7.23087 22.43654 22.49264 22.49279 22.53352 22.56303 22.61760 22.63321 22.64825 22.68103 22.68249 22.70509 41.38554 41.38755 41.39203 41.40534 41.46445 41.50892 191.41788 191.45165 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 S S O O O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.054647 1.054628 -0.430751 -0.430759 -0.517341 -0.509403 -0.509416 -0.517307 -0.161282 -0.161380 -0.090178 -0.089983 -0.547251 -0.484597 -0.484570 -0.360264 -0.360201 -0.729684 -0.729700 0.265025 0.265030 0.235175 0.235238 0.228287 0.233045 0.209279 0.231061 0.231068 0.209268 0.241876 0.230264 0.230271 0.241867 0.282737 0.287465 0.288812 0.287469 0.282746 0.288806 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 S S O O O O O O C C C C C C C C C C C 1.054647 1.054628 -0.430751 -0.430759 -0.517341 -0.509403 -0.509416 -0.517307 0.103743 0.103650 0.144997 0.145255 -0.085918 -0.044257 -0.044234 0.111876 0.111937 0.129330 0.129322 0.00000 2.93379172e-03 2.44106138e+00 -1.50757317e+00 2.38654737e+02 -1.05005787e-02 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