Gaussian 09 GINC-KIMIK2025 CBGUSER 000257859 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-25195.inp" -scrdir="/scratch/" chk=000257859.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 000257859 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 1.6864 1.435 1.4556 1.7207 1.6877 1.4368 1.4558 1.7127 1.4385 1.4401 1.5622 1.5565 1.5547 1.0955 1.564 1.5555 1.5548 1.0952 1.5657 1.5291 1.1182 1.532 1.1121 1.0955 1.0964 1.5523 1.1019 1.0998 1.1004 1.0987 1.1112 1.1069 1.1085 1.1041 1.1013 1.1212 1.099 1.0993 1.1037 1.1253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 104.9312 106.1655 102.3011 119.0359 111.2309 111.4181 107.0394 105.5754 98.8274 117.3905 112.4821 113.2952 119.6496 118.789 100.7955 109.9313 113.1997 101.3989 116.4561 113.7599 102.2517 107.4799 114.2989 101.5715 115.9163 113.8966 102.9668 114.4746 108.6456 112.2162 109.9731 108.4166 103.0316 110.9141 110.6303 113.4527 110.8063 107.9869 93.7462 114.1352 113.6652 114.2448 113.6316 107.2448 103.5249 111.8891 110.9817 112.2231 111.6861 106.6438 103.2134 110.9715 112.3212 111.504 112.2275 106.7069 109.1343 102.7168 110.8254 112.3103 112.1491 109.3217 107.7537 103.913 111.3409 111.5333 112.7264 109.2281 113.8062 112.8744 114.3575 104.1901 105.5605 105.0891 114.7746 113.8986 113.0182 105.6865 105.218 103.1545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 142.7134 15.8224 -101.072 -32.7772 85.7084 -154.2157 78.7923 -162.7222 -42.6463 -145.833 -27.3475 92.7284 81.985 -43.8142 -161.121 -145.3215 -23.3017 94.002 -32.6653 89.3546 -153.3417 103.4118 -134.5684 -17.2646 99.5974 -141.0474 -24.3846 116.4095 -125.1427 -7.6882 38.9253 161.006 -77.6663 -67.5237 54.557 175.8847 164.0364 -73.883 47.4448 -57.3816 61.3216 -175.2401 55.7262 174.4294 -62.1323 179.7418 -61.555 61.8833 70.5681 -50.4873 -169.4785 -35.4748 -156.5302 84.4786 -161.3003 77.6443 -41.3469 -32.4599 89.2603 -150.9313 74.0145 -164.2652 -44.4568 -158.5289 -36.8086 82.9998 55.1147 -63.4983 173.0011 -55.8757 -174.4887 62.0107 -179.8775 61.5095 -61.9911 -71.3625 169.0836 49.7316 35.5898 -83.9641 156.6838 160.947 41.3931 -77.9589 -3.9416 -123.929 114.4067 -127.5328 112.4798 -9.1845 111.7012 -8.2862 -129.9505 71.1646 -42.0532 -165.6381 -171.9493 74.8329 -48.752 -50.2889 -163.5068 72.9084 168.9402 55.5026 -67.8036 -75.661 170.9014 47.5952 47.565 -65.8726 170.8212 -0.0381 119.1481 -121.1957 120.7916 -120.0222 -0.366 -119.5094 -0.3232 119.3329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11903 LenP2D= 37158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.10D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00313 0.00454 0.00574 0.00777 0.00896 0.01532 0.01544 0.01610 0.02137 0.02427 0.02768 0.03087 0.03747 0.04065 0.04201 0.04314 0.04435 0.04575 0.04867 0.04949 0.05075 0.05279 0.05344 0.05474 0.05600 0.05692 0.05842 0.06096 0.06501 0.06727 0.06798 0.06888 0.06955 0.07184 0.07199 0.07215 0.07321 0.07483 0.08437 0.08579 0.09027 0.09084 0.09936 0.10326 0.10632 0.11249 0.11400 0.11572 0.11825 0.12152 0.13809 0.14127 0.14781 0.15593 0.15843 0.15954 0.16002 0.16010 0.16103 0.16635 0.17500 0.17735 0.19392 0.20058 0.21860 0.22303 0.23003 0.23995 0.24370 0.24770 0.25432 0.25839 0.27026 0.27279 0.27655 0.28369 0.29499 0.30787 0.31301 0.31745 0.31885 0.32392 0.32635 0.32741 0.32854 0.33189 0.33273 0.33349 0.33538 0.33659 0.33691 0.33775 0.33776 0.33814 0.33977 0.34157 0.34184 0.34216 0.34303 0.34506 0.35652 0.36459 0.39489 0.43182 0.44844 0.50931 0.93528 0.97216 1.02506 2.02403 RFO step: Lambda=-7.26861762D-07. 1 2 3 0.00189143 0.00000336 0.00000000 0.00000301 0.00000024 0.00000024 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 3.55632 3.04427 3.08121 3.58408 3.52037 3.05580 3.07708 3.57399 2.80907 2.81795 2.95225 2.94246 2.94431 2.08174 2.96197 2.94580 2.94552 2.08582 2.98200 2.89325 2.09560 2.90316 2.09397 2.08814 2.08751 2.97636 2.08592 2.08805 2.08859 2.08863 2.08953 2.09606 2.08927 2.09425 2.07498 2.08120 2.07768 2.07691 2.07407 2.08292 1.88077 1.89782 1.72074 2.09357 1.92546 1.90811 1.92573 1.90267 1.64022 2.05531 1.96079 1.93393 1.99703 2.01785 1.74706 1.93658 1.97047 1.76878 2.03136 1.98709 1.78727 1.87719 1.98815 1.76702 2.03387 1.98595 1.79925 2.04904 1.88256 1.97113 1.89499 1.86160 1.79378 1.96528 1.91725 1.96595 1.94106 1.88055 1.64558 1.97689 1.97774 1.99134 1.96609 1.89851 1.80334 1.96896 1.92011 1.97015 1.93870 1.86380 1.79726 1.92949 1.95330 1.94050 1.96852 1.87551 1.90636 1.85093 1.91168 1.97949 1.92075 1.89277 1.89293 1.85407 1.92508 1.95838 1.93709 1.89465 1.84176 1.83626 1.84975 1.98190 1.96556 1.97304 1.84330 1.84425 1.83266 1.96796 1.97382 1.98504 2.28478 -0.00985 -1.99727 -0.91192 1.18864 -3.00029 1.05399 -3.12863 -1.03437 -2.89124 -0.79067 1.30358 1.14811 -1.13440 -3.11734 -3.02098 -0.93177 1.17185 -1.03295 1.05626 -3.12331 1.30614 -2.88783 -0.78422 2.04374 -2.10024 -0.06107 2.15621 -2.01850 0.03148 0.70671 2.88549 -1.29592 -1.15013 1.02866 3.13043 2.87831 -1.22609 0.87568 -1.01229 1.05672 -3.05298 0.97688 3.04589 -1.06381 -3.14120 -1.07219 1.10129 1.23167 -0.90139 -2.98049 -0.61081 -2.74387 1.46023 -2.80566 1.34446 -0.73463 -0.53304 1.58691 -2.60034 1.32046 -2.84278 -0.74684 -2.74463 -0.62469 1.47125 0.95277 -1.10442 3.00308 -0.98478 -3.04198 1.06552 3.13457 1.07738 -1.09831 -1.24005 2.96894 0.87892 0.62766 -1.44653 2.74664 2.82376 0.74957 -1.34045 -0.10558 -2.22508 1.94492 -2.33429 1.82941 -0.28378 1.88806 -0.23143 -2.34462 1.13881 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0.00034 0.00046 0.00031 0.00037 0.00027 0.00011 0.00017 -0.00048 -0.00029 -0.00064 -0.00062 -0.00044 -0.00078 -0.00059 -0.00041 -0.00075 0.00013 0.00067 -0.00042 0.00040 0.00094 -0.00016 0.00041 0.00095 -0.00015 0.00206 0.00223 0.00197 0.00188 0.00205 0.00180 0.00194 0.00211 0.00185 -0.00056 -0.00039 -0.00032 -0.00051 -0.00034 -0.00027 -0.00050 -0.00033 -0.00026 3.55541 3.04425 3.08109 3.58513 3.52010 3.05568 3.07721 3.57434 2.80945 2.81833 2.95202 2.94242 2.94430 2.08174 2.96215 2.94566 2.94565 2.08583 2.98210 2.89308 2.09563 2.90303 2.09391 2.08813 2.08749 2.97632 2.08597 2.08805 2.08855 2.08862 2.08958 2.09595 2.08924 2.09416 2.07501 2.08132 2.07763 2.07693 2.07406 2.08295 1.88143 1.89785 1.72027 2.09343 1.92538 1.90805 1.92610 1.90246 1.64063 2.05544 1.95987 1.93422 1.99678 2.01739 1.74702 1.93658 1.97051 1.76890 2.03131 1.98702 1.78732 1.87720 1.98828 1.76694 2.03376 1.98595 1.79922 2.04895 1.88251 1.97159 1.89488 1.86141 1.79371 1.96517 1.91721 1.96594 1.94091 1.88090 1.64559 1.97675 1.97793 1.99136 1.96605 1.89847 1.80336 1.96903 1.92002 1.97006 1.93876 1.86382 1.79720 1.92963 1.95312 1.94061 1.96855 1.87549 1.90543 1.85084 1.91159 1.97982 1.92097 1.89331 1.89299 1.85385 1.92501 1.95849 1.93702 1.89483 1.84149 1.83570 1.84944 1.98170 1.96566 1.97410 1.84296 1.84393 1.83265 1.96784 1.97410 1.98544 2.28381 -0.01114 -1.99831 -0.90647 1.19347 -2.99467 1.05993 -3.12331 -1.02826 -2.88560 -0.78565 1.30940 1.14699 -1.13582 -3.11919 -3.02210 -0.93334 1.17057 -1.03370 1.05505 -3.12422 1.30500 -2.88943 -0.78552 2.04385 -2.10031 -0.06060 2.15632 -2.01834 0.03169 0.70710 2.88640 -1.29537 -1.14986 1.02943 3.13085 2.87864 -1.22525 0.87617 -1.01249 1.05651 -3.05320 0.97671 3.04571 -1.06399 -3.14140 -1.07240 1.10108 1.23217 -0.90084 -2.97994 -0.61033 -2.74333 1.46075 -2.80517 1.34501 -0.73409 -0.53266 1.58718 -2.59972 1.32078 -2.84257 -0.74629 -2.74423 -0.62439 1.47189 0.95262 -1.10444 3.00313 -0.98494 -3.04199 1.06558 3.13455 1.07750 -1.09812 -1.23962 2.96923 0.87926 0.62812 -1.44622 2.74701 2.82402 0.74968 -1.34028 -0.10606 -2.22537 1.94428 -2.33490 1.82897 -0.28456 1.88747 -0.23183 -2.34537 1.13894 -0.92076 -3.04555 -3.05378 1.16971 -0.95508 -0.97351 -3.03321 1.12519 -3.11023 1.13050 -0.99297 -1.09158 -3.13404 1.02568 1.05585 -0.98661 -3.11008 -0.01119 2.05549 -2.11955 2.12113 -2.09538 0.01276 -2.06921 -0.00253 2.10562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000037 0.009771 0.001891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.663863e-06 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 1.8819 1.611 1.6305 1.8966 1.8629 1.6171 1.6283 1.8913 1.4865 1.4912 1.5623 1.5571 1.5581 1.1016 1.5674 1.5588 1.5587 1.1038 1.578 1.531 1.1089 1.5363 1.1081 1.105 1.1047 1.575 1.1038 1.105 1.1052 1.1053 1.1057 1.1092 1.1056 1.1082 1.098 1.1013 1.0995 1.0991 1.0976 1.1022 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 39 107.7602 108.7368 98.5909 119.9529 110.3206 109.3264 110.3363 109.0147 93.9778 117.7606 112.3448 110.806 114.4213 115.6144 100.099 110.9576 112.8999 101.3434 116.3883 113.8519 102.4032 107.5551 113.9128 101.2428 116.5322 113.7867 103.0892 117.4015 107.8628 112.9374 108.575 106.6618 102.7763 112.6023 109.8506 112.6406 111.2145 107.7476 94.2847 113.2672 113.3163 114.0953 112.6486 108.7766 103.3238 112.8131 110.0141 112.8811 111.0796 106.7876 102.9756 110.5518 111.9158 111.1825 112.788 107.4588 109.2265 106.0503 109.5312 113.4164 110.0508 108.448 108.4569 106.2306 110.2987 112.2068 110.9872 108.5555 105.5252 105.2097 105.9828 113.5545 112.618 113.0468 105.6136 105.6677 105.0037 112.7559 113.0913 113.7347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 28 130.9082 -0.5641 -114.4352 -52.2494 68.1043 -171.9038 60.389 -179.2573 -59.2653 -165.6558 -45.3021 74.6898 65.7819 -64.9964 -178.6106 -173.0896 -53.3864 67.1418 -59.1839 60.5194 -178.9524 74.8363 -165.4604 -44.9322 117.0975 -120.335 -3.499 123.5415 -115.6518 1.8035 40.4916 165.3265 -74.2508 -65.8974 58.9376 179.3603 164.9152 -70.2498 50.1729 -58.0 60.5456 -174.9228 55.971 174.5166 -60.9518 -179.9777 -61.4321 63.0995 70.5693 -51.646 -170.7692 -34.9967 -157.212 83.6648 -160.7526 77.032 -42.0911 -30.5409 90.9231 -148.9883 75.6567 -162.8792 -42.7907 -157.2559 -35.7919 84.2966 54.5897 -63.2788 172.0636 -56.424 -174.2924 61.0499 179.5977 61.7292 -62.9284 -71.0498 170.108 50.3587 35.9624 -82.8798 157.3708 161.7893 42.947 -76.8023 -6.0495 -127.4874 111.4358 -133.7447 104.8174 -16.2594 108.1781 -13.2598 -134.3366 65.2489 -52.7939 -174.4727 -174.9915 66.9657 -54.7132 -55.8014 -173.8443 64.4769 -178.3208 64.6453 -57.0056 -62.6511 -179.685 58.6641 60.3846 -56.6494 -178.3003 -0.6086 117.7931 -121.4228 121.5611 -120.0372 0.7469 -118.5281 -0.1264 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4.448525 0.000000 1.686425 4.783206 0.000000 4.863990 1.687716 4.640239 0.000000 1.435027 5.829145 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3.608529 3.728877 2.830696 5.569047 3.692200 2.599577 3.631232 1.529068 2.568990 3.805865 3.023770 3.681365 0.000000 5.307303 2.694999 4.713546 1.440051 6.700779 4.855591 3.293810 2.947828 3.614122 2.550256 2.589923 1.532031 3.203259 4.409094 3.870202 3.616981 0.000000 1.720722 4.273376 2.653563 5.024712 2.609325 2.628482 5.399787 3.009593 4.493853 6.077959 3.741874 5.073209 5.453329 5.710013 6.638796 3.583289 5.263881 0.000000 4.256439 1.712694 4.901666 2.582414 5.443280 2.986688 2.622948 2.650392 6.154614 6.125979 4.612351 4.599795 6.538765 7.014965 6.999877 4.417171 3.935743 4.581848 0.000000 4.301703 5.687622 2.990464 5.236850 5.117671 5.123350 6.743551 4.660071 1.095496 3.319943 2.233601 3.434419 2.267618 2.233740 3.422745 3.012480 4.450766 4.082347 6.594847 0.000000 6.953356 5.386849 5.780748 4.029024 8.178253 6.861047 5.892207 5.353752 3.317306 1.095187 3.429682 2.248366 2.260140 3.418300 2.235270 4.618128 2.705263 6.964809 6.544641 4.320700 0.000000 3.239565 3.196361 2.582786 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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 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 0.74092 1.22757 0.97442 1.00740 1.17613 0.30798 1.80079 1.79768 1.80059 0.20732 0.20892 0.20785 0.75835 0.71675 0.76245 0.19197 0.42932 0.38971 0.74092 1.22757 0.97439 1.00738 1.18264 0.29662 1.80065 1.79871 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0.89462 0.88549 0.13712 0.18467 0.14995 1.17430 0.81419 0.72405 0.62689 0.84561 0.91175 0.90086 0.08294 0.23023 0.18038 1.17438 0.81403 0.74370 0.67915 0.80158 0.90298 0.89525 0.12648 0.18643 0.12896 1.17441 0.81405 0.74727 0.65081 0.95285 0.71246 0.92941 0.17724 0.04621 0.20784 1.17400 0.81425 0.72449 0.81763 1.01450 0.97934 0.82715 0.22153 0.23828 0.07999 1.17397 0.81428 0.72349 0.82628 1.02234 0.90912 0.89815 0.22558 0.15423 0.13865 0.52127 0.22420 0.52183 0.23273 0.51016 0.19486 0.51460 0.25387 0.51982 0.24787 0.51781 0.25040 0.51941 0.27487 0.51768 0.24580 0.51813 0.24609 0.51868 0.26753 0.51210 0.25478 0.50818 0.22321 0.51354 0.24484 0.51352 0.23886 0.49531 0.21100 0.47678 0.16637 0.49789 0.20376 0.49582 0.21137 0.49268 0.20070 0.47263 0.15623 1.4175 -2.3334 0.4066 2.7603 -155.3387 -121.7295 -126.8153 4.9710 -14.9918 1.1255 -20.7109 12.8984 7.8125 4.9710 -14.9918 1.1255 100.0244 -101.5302 -30.4162 53.1936 -103.2799 -4.6414 2.5907 -36.6651 -3.4678 -43.3936 -3526.6739 -3840.2075 -691.2126 102.1011 -236.9567 175.5523 -94.0220 -124.5246 -97.7130 -1285.8765 -611.7697 -782.3205 -36.6855 -146.5388 -19.2472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4.691428 0.000000 1.881922 4.902816 0.000000 4.793877 1.862900 4.476075 0.000000 1.610960 6.265345 2.826016 6.319676 0.000000 1.630508 3.794185 2.858586 3.875191 2.806544 0.000000 6.275254 1.617059 6.435978 2.859911 7.845559 5.373664 0.000000 3.864579 1.628319 4.060912 2.845777 5.432860 3.524773 2.778340 0.000000 4.835409 5.288047 3.125496 4.436448 5.930428 5.368954 6.344673 4.603784 0.000000 6.311403 5.193517 4.809726 3.873335 7.583896 6.296530 5.865786 5.159118 2.284123 0.000000 3.866368 3.944678 2.460219 3.011921 5.183730 4.034005 5.166960 3.481586 1.562262 2.457810 0.000000 5.119135 3.923677 3.884832 2.456499 6.479300 4.862698 4.843015 4.055109 2.459140 1.567409 1.578007 0.000000 6.053812 5.298980 4.514613 4.451002 7.304151 6.360455 5.990690 4.808842 1.557085 1.558848 2.391292 2.436471 0.000000 5.650975 6.457651 3.803986 5.268198 6.514217 6.154627 7.531227 5.979882 1.558060 2.452080 2.570886 2.964450 2.409650 0.000000 6.586710 6.412245 4.874207 4.961714 7.613208 6.743173 7.265090 6.291083 2.457497 1.558700 3.023107 2.521928 2.409773 1.575019 0.000000 2.839803 4.333226 1.486495 3.405561 3.979049 3.026298 5.802807 3.929270 2.643172 3.696252 1.531043 2.591784 3.831478 3.146365 3.817831 0.000000 5.533728 2.845334 4.731948 1.491193 7.051948 4.961966 3.443324 3.414393 3.649467 2.582224 2.591665 1.536286 3.257678 4.436382 3.892952 3.559813 0.000000 1.896615 4.507952 2.864460 5.192798 2.883477 2.881421 5.880416 3.186377 5.045442 6.659453 4.291107 5.634719 6.027338 6.232905 7.208598 3.895664 5.790202 0.000000 4.462735 1.891275 5.223759 2.745202 5.822273 3.087744 2.918426 2.901055 6.462914 6.496144 4.955754 5.017813 6.780320 7.451385 7.480650 4.755804 4.171722 4.700638 0.000000 4.631240 5.680209 2.970018 5.131380 5.594982 5.464890 6.781583 4.700340 1.101612 3.337301 2.234630 3.452340 2.272181 2.242592 3.446743 3.034984 4.491867 4.592782 6.831633 0.000000 7.261236 5.506562 5.851815 4.169605 8.590625 7.100002 5.898780 5.688857 3.339773 1.103769 3.440655 2.253358 2.277170 3.446556 2.244032 4.680267 2.737776 7.550336 6.886143 4.347365 0.000000 3.628719 3.206661 2.625091 2.799942 5.097211 3.783977 4.418274 2.466502 2.175602 3.103692 1.108944 2.198800 2.705228 3.514600 3.972534 2.132479 2.564705 3.615092 4.409675 2.491137 3.938686 0.000000 5.267008 4.398893 4.087839 2.672749 6.507507 4.848802 5.382928 4.746679 3.158055 2.205481 2.232356 1.108080 3.363875 3.210660 2.616875 2.625391 2.150776 6.116646 5.132216 4.164537 2.759106 3.021433 0.000000 6.034893 4.699507 4.740409 4.187067 7.400739 6.272949 5.228374 4.140313 2.237152 2.248884 2.646178 2.734766 1.104996 3.426596 3.431851 4.165157 3.035707 5.720920 6.350044 2.685607 2.704481 2.495539 3.811373 0.000000 6.961597 6.350905 5.337495 5.529299 8.117585 7.389446 6.944730 5.801973 2.237502 2.230806 3.412923 3.443934 1.104663 2.674210 2.665183 4.766993 4.268195 6.865968 7.874489 2.695735 2.689816 3.743561 4.272518 1.796413 0.000000 5.215278 6.661955 3.385886 5.422880 5.892935 5.745689 7.889250 6.213746 2.231505 3.240446 2.792421 3.334341 3.388928 1.103823 2.247460 2.781578 4.851656 6.091301 7.392037 2.739067 4.246692 3.813806 3.286614 4.323782 3.764981 0.000000 6.389499 7.401068 4.512794 6.305049 7.122360 7.068286 8.428063 6.793232 2.197019 3.203039 3.524421 3.983070 2.843869 1.104951 2.225638 4.108757 5.397445 6.839944 8.465422 2.492589 4.073243 4.344581 4.286680 3.871006 2.679870 1.773101 0.000000 7.620085 7.340229 5.860906 5.918004 8.608605 7.834972 8.067207 7.202837 3.203548 2.204684 4.028262 3.493593 2.842830 2.227160 1.105234 4.891198 4.723024 8.156101 8.503373 4.065109 2.506395 4.901994 3.628419 3.876491 2.665098 2.987082 2.371797 0.000000 6.690045 6.581217 5.072155 4.943099 7.653814 6.677037 7.481687 6.660091 3.244639 2.221972 3.411358 2.702331 3.385184 2.247394 1.105257 3.857700 4.055827 7.564337 7.424237 4.249007 2.727215 4.444330 2.322328 4.324676 3.755068 2.432337 2.989183 1.782168 0.000000 3.537092 5.306834 2.083555 4.138417 4.344021 3.755370 6.737728 5.020906 2.912816 3.821325 2.216374 2.944847 4.166329 2.826983 3.504505 1.105734 4.166865 4.815668 5.616682 3.390891 4.810432 3.088467 2.653665 4.738700 4.972249 2.138794 3.768395 4.545955 3.338087 0.000000 2.720001 3.725377 2.131297 2.787946 3.972532 2.298894 5.246022 3.639296 3.578394 4.196250 2.176895 2.798293 4.539263 4.110842 4.506247 1.109189 3.376010 3.933153 3.827695 4.031949 5.037280 2.496028 2.648060 4.723023 5.559199 3.746483 5.131518 5.609147 4.381247 1.796987 0.000000 6.538350 3.504498 5.740794 2.089884 8.033514 5.833558 3.729877 4.357882 4.482675 2.899836 3.565404 2.205998 3.877313 5.042726 4.175128 4.468290 1.105596 6.866313 4.703394 5.411336 2.649385 3.657047 2.495320 3.720028 4.757657 5.483490 5.980277 4.869473 4.197666 4.919902 4.218445 0.000000 5.759080 2.756748 4.988074 2.144395 7.323654 5.351467 3.097518 3.035995 3.655933 2.821908 2.842411 2.192696 3.007992 4.711701 4.303489 4.055545 1.108227 5.650178 4.438899 4.340366 2.920903 2.469349 3.086211 2.430299 3.960800 5.288128 5.546339 5.020605 4.709610 4.796341 4.008005 1.797309 0.000000 2.432624 5.333574 2.877558 5.881040 3.063389 3.754255 6.662576 3.892889 4.845581 6.727290 4.428799 5.910200 5.907019 6.002374 7.149361 4.124747 6.258105 1.098032 5.719870 4.181504 7.674687 3.839504 6.452446 5.668987 6.613995 5.886785 6.450284 8.019406 7.604897 4.940693 4.435800 7.359898 6.053370 0.000000 2.430239 3.547621 3.033406 4.375710 3.762626 2.936508 4.851399 2.117220 4.635569 6.008109 3.772740 4.974234 5.389342 5.961905 6.760115 3.701347 4.928638 1.101324 4.049938 4.315633 6.810701 2.905504 5.567370 4.945099 6.279270 5.976353 6.631953 7.698064 7.159498 4.745986 3.671494 5.995257 4.686752 1.839865 0.000000 2.440145 4.944475 3.824512 5.859272 3.062392 3.182398 6.234833 3.727705 6.139866 7.689426 5.322691 6.594416 7.087246 7.316806 8.271486 4.842763 6.617848 1.099461 4.845944 5.686277 8.547796 4.614560 7.031800 6.723009 7.935249 7.134118 7.930013 9.234777 8.585711 5.739611 4.725805 7.661363 6.473113 1.828405 1.835700 0.000000 4.909453 2.429763 5.910955 3.720898 6.181346 3.636451 3.096082 3.200350 7.267794 7.415259 5.815738 5.984109 7.563942 8.358392 8.456096 5.641454 5.069115 4.851685 1.099054 7.529299 7.792767 5.137268 6.182223 7.027782 8.638427 8.322322 9.335609 9.466226 8.460220 6.555037 4.765294 5.602552 5.168726 5.912780 4.229349 4.774621 0.000000 5.272575 2.429546 5.882203 2.756065 6.587481 3.787057 3.106728 3.768133 6.912239 6.615257 5.378035 5.136927 7.129198 7.756475 7.585650 5.186529 4.200796 5.714017 1.097551 7.421525 6.881803 4.988642 5.086773 6.762804 8.221907 7.686362 8.814843 8.587337 7.404836 5.917063 4.186191 4.488786 4.638134 6.710454 5.066272 5.900206 1.829130 0.000000 3.481970 2.423052 4.370107 2.892574 4.779643 2.012253 3.787674 2.957355 6.033652 6.343834 4.516919 4.816353 6.594273 6.947376 7.145168 4.024997 4.301879 4.018727 1.102234 6.340461 6.887946 4.073147 4.847644 6.292805 7.691577 6.756841 7.954573 8.213549 7.055199 4.851197 3.062065 4.973148 4.669916 5.035894 3.558122 4.196146 1.836591 1.842118 0.000000 0.3332340 0.2723983 0.1724567 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= 241 241 241 241 241 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 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= 11737 LenP2D= 36187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.21D-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= 238 238 238 238 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1675.96270163964 -1676.02222096425 -0.059519324609 -1676.61452329736 -0.592302333110 -1674.02616686328 2.588356434076 -1676.62894223304 -2.602775369758 -1676.86932102470 -0.240378791661 -1676.89662927258 -0.027308247881 -1676.90191621389 -0.005286941308 -1676.90200523927 -0.000089025378 -1676.90201410956 -0.000008870295 -1676.90201726750 -0.000003157941 -1676.90229727171 -0.000280004204 -1676.90229764580 -0.000000374087 -1676.90229747757 0.000000168224 -1676.90229786455 -0.000000386978 -1676.90229788015 -0.000000015599 -1676.90229788095 -0.000000000802 -1676.90229788115 -0.000000000199 -1676.90229788112 0.000000000030 -1676.90229788 19 1.673843409241e+03 -8.094350028336e+03 2.672210335684e+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. 5.57685027e-01 -9.18034436e-01 1.59976194e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 0.029317340 -0.071547228 0.071914307 -0.020626194 -0.002539316 -0.105032371 -0.023761399 -0.046072780 -0.001408835 0.005668543 -0.016190777 -0.049472879 -0.178981918 0.066260018 -0.034857775 0.136358184 0.071275468 -0.084804457 0.173139269 0.038176516 0.087201865 -0.139011581 -0.022846238 0.104464561 0.000717959 -0.001962857 0.001923407 -0.002997191 -0.000275157 -0.001478233 -0.000556074 -0.000495293 -0.000184830 0.005080718 -0.008713594 0.004583783 -0.002672233 0.001388151 -0.004303682 -0.006406135 0.002936714 0.001510681 0.005412834 -0.003888726 -0.000360929 0.010503118 -0.011819440 -0.006698157 0.004123314 -0.018828061 -0.002947720 0.027987609 -0.003133722 0.090987712 -0.031988655 0.058995121 -0.072614488 -0.003233622 0.000784866 0.002410181 0.005154493 -0.001702440 -0.000854325 -0.000284429 -0.004537867 -0.006744595 0.002190458 -0.000777369 0.003082171 0.002662181 0.005456097 0.003368972 -0.002037847 -0.005735351 -0.000416013 -0.002219158 -0.002142762 -0.000100054 -0.001686708 -0.001723192 0.002038226 0.000367257 -0.003177187 0.001275214 0.002381074 0.001563157 -0.003870994 0.006901007 0.004176094 0.000325572 0.000054687 -0.000252831 0.000211872 -0.002729093 -0.002769093 0.002959566 -0.000984808 -0.001143299 0.002195908 -0.006477701 -0.001726289 -0.009454255 -0.007928390 -0.000280644 -0.014658048 -0.004845594 0.005746392 -0.009256261 0.005846613 -0.003941740 0.011012084 0.006260955 -0.007511244 0.006945556 0.009301117 -0.011024099 0.011107265 0.178981918 0.040053750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1677.06477051742 -1677.06478487359 -0.000014356176 -1677.06477907785 0.000005795742 -1677.06478520639 -0.000006128540 -1677.06478556988 -0.000000363491 -1677.06478557274 -0.000000002856 -1677.06478557920 -0.000000006458 -1677.06478558079 -0.000000001596 -1677.06478558079 0.000000000007 -1677.06478558085 -0.000000000065 -1677.06478558 10 1.670816904144e+03 -7.894808809482e+03 2.575271303949e+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. (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 -88.323109 -88.316872 -18.812612 -18.803512 -18.792436 -18.792232 -18.790487 -18.787017 -9.964134 -9.960820 -9.958203 -9.950387 -9.917100 -9.913173 -9.907675 -9.904124 -9.898539 -9.897187 -9.894825 -7.913790 -7.907597 -5.933462 -5.932529 -5.930781 -5.927604 -5.925965 -5.924591 -1.007408 -1.001391 -0.927568 -0.918326 -0.904752 -0.902866 -0.803834 -0.740034 -0.731380 -0.701778 -0.681225 -0.644796 -0.630852 -0.612091 -0.589304 -0.567052 -0.533837 -0.506861 -0.494856 -0.477126 -0.475050 -0.464882 -0.460779 -0.450153 -0.443650 -0.440845 -0.431925 -0.421857 -0.415241 -0.413004 -0.407813 -0.404665 -0.388355 -0.383808 -0.364271 -0.355112 -0.342874 -0.336766 -0.331365 -0.318871 -0.310699 -0.299086 -0.297914 -0.285976 -0.279620 -0.277744 -0.276142 -0.272157 -0.271897 -0.270522 -0.266569 -0.261732 -0.260674 -0.257430 -0.244025 -0.238677 -0.130744 -0.125910 -0.071333 -0.063356 -0.020746 -0.019466 0.001333 0.007702 0.045468 0.068424 0.077681 0.089041 0.090883 0.093421 0.097678 0.104148 0.105075 0.114519 0.117251 0.121213 0.134199 0.143843 0.147155 0.147504 0.155835 0.157182 0.164698 0.166895 0.173040 0.178232 0.182730 0.188394 0.197105 0.203581 0.206482 0.208417 0.216957 0.228491 0.235306 0.237655 0.244024 0.254493 0.258213 0.263627 0.273282 0.278816 0.288484 0.300900 0.304939 0.315774 0.333219 0.348134 0.358422 0.368130 0.372727 0.385432 0.397037 0.420392 0.422001 0.435570 0.440451 0.446423 0.451542 0.453716 0.461879 0.471667 0.487633 0.489458 0.497313 0.504016 0.517054 0.538954 0.550332 0.552475 0.573785 0.580548 0.610607 0.625977 0.630396 0.638709 0.660560 0.665406 0.675367 0.689791 0.695831 0.700707 0.723728 0.739939 0.758041 0.763523 0.794025 0.799550 0.825478 0.847825 0.850459 0.863077 0.879510 0.881186 0.904006 0.920034 0.926658 0.954749 0.961193 0.991209 0.997679 1.013913 1.020234 1.031369 1.037462 1.052042 1.056182 1.071795 1.082575 1.093349 1.108867 1.122944 1.143990 1.165945 1.174603 1.191641 1.216894 1.225243 1.242537 1.247747 1.276626 1.299385 1.348420 1.385230 1.395475 1.412073 1.461492 1.470993 1.500026 1.558725 1.658251 1.706142 5.020541 5.022993 5.045250 5.053862 5.077400 5.105146 7.197397 7.226367 22.443062 22.513757 22.519634 22.534949 22.560323 22.613668 22.631186 22.659631 22.675352 22.677329 22.697635 41.378549 41.383839 41.396194 41.399971 41.475617 41.489126 191.413006 191.441891 121.098475 121.098436 29.118361 29.118585 29.119121 29.118665 29.119240 29.118476 15.958324 15.952825 15.953176 15.957598 15.957539 15.958567 15.956868 15.958359 15.958086 15.956921 15.958022 18.407463 18.407443 17.470730 17.475377 17.476960 17.469898 17.475602 17.477649 2.575937 2.586340 2.669220 2.664460 2.870159 2.872518 1.299923 1.921516 1.916666 1.511360 1.535091 1.432849 1.711996 2.237990 2.467341 1.954080 1.405880 1.369065 1.534686 1.730879 1.604443 1.454958 1.531995 1.587155 1.940783 1.569971 1.138896 1.444806 1.195842 1.579582 1.271861 1.567473 1.280486 1.884581 1.389420 1.793776 1.554346 1.804001 1.420076 1.288539 1.243094 1.416752 1.411959 1.503998 2.061030 1.782341 2.182096 2.115001 1.695631 1.899803 2.230192 2.188901 2.211228 2.337463 2.247511 2.213744 3.361690 3.362014 3.017852 3.066467 2.652794 2.557321 2.929647 2.946470 1.777756 1.710393 1.237526 1.252935 1.155519 1.176683 1.250780 1.269999 1.622183 1.202766 1.159461 1.195738 1.231347 1.445683 1.314879 1.332002 1.296999 1.262248 1.163614 1.354774 1.400975 1.410022 1.190516 1.507220 1.527270 1.463672 1.407995 1.566663 1.523692 1.569373 1.441262 1.492984 1.501657 1.440655 1.580537 1.622895 1.353726 1.475832 1.464241 1.463550 1.518089 1.498870 1.596158 2.124525 1.966069 2.213486 1.919978 1.873206 2.080291 2.054754 2.509636 2.247004 2.862351 2.350357 2.161854 2.338287 2.356985 2.724961 2.243039 2.278374 2.106462 2.276313 2.295768 2.208513 2.242175 2.164620 2.120055 2.441783 2.443370 2.228408 1.797577 2.495205 2.469031 2.521605 2.503725 2.588413 2.448982 2.637873 2.361893 2.612495 2.179116 2.629489 2.710926 2.722531 2.721456 3.045969 2.828221 2.830756 2.851676 2.895988 2.935626 3.001276 2.986450 3.004249 3.009811 2.871833 2.989547 2.950922 2.898166 3.040991 2.986125 2.977456 3.136752 2.759438 2.984228 2.994379 2.791235 2.728697 2.842540 3.036752 2.841130 2.991164 2.840503 3.144645 3.089066 2.893522 3.230322 3.144340 3.211627 4.381446 3.682462 3.936085 3.138223 4.162319 3.216876 4.073868 4.992007 4.943306 13.842427 13.843241 13.867878 13.868659 13.832560 13.805357 29.670719 29.662913 57.420037 57.396137 57.395839 57.404158 57.410292 57.410376 57.411722 57.389870 57.383818 57.372977 57.380326 105.857625 105.856420 105.855385 105.856140 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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 0.97811 1.00537 1.17091 0.52007 1.79597 1.79590 1.79767 0.20811 0.21026 0.20923 0.69777 0.66953 0.70675 0.24077 0.50060 0.44095 0.74109 1.22730 0.97807 1.00540 1.17496 0.51040 1.79610 1.79739 1.79591 0.20816 0.21013 0.20941 0.69880 0.69045 0.68189 0.26672 0.54229 0.40673 1.13270 0.85904 0.96675 0.95698 1.15410 0.89282 1.25505 0.39452 0.31700 0.46977 1.13268 0.85907 0.96364 0.95844 1.32734 0.94945 1.03312 0.51808 0.26381 0.40650 1.13290 0.85885 0.98548 1.01656 0.87194 1.14877 1.23281 0.30616 0.45513 0.48857 1.13282 0.85899 0.97238 1.02328 0.97207 1.13348 1.16756 0.37153 0.47437 0.47425 1.13289 0.85886 0.98411 1.01794 0.87208 1.19586 1.18453 0.30492 0.49275 0.45982 1.13283 0.85897 0.97319 1.02234 0.99013 1.19753 1.08314 0.37618 0.51098 0.42155 1.17438 0.81409 0.72497 0.58578 0.88008 0.84882 0.87065 0.11457 -0.00650 0.13949 1.17439 0.81409 0.72421 0.59767 0.90265 0.84964 0.84269 0.21222 0.06402 0.01419 1.17434 0.81401 0.72372 0.59397 0.84856 0.88854 0.88102 0.02259 0.04518 0.07709 1.17435 0.81405 0.72337 0.58557 0.84503 0.85529 0.91023 0.02314 0.02666 0.13925 1.17433 0.81415 0.72300 0.64360 0.85750 0.91218 0.87817 0.12903 0.27627 0.11539 1.17431 0.81423 0.72176 0.63984 0.87709 0.88751 0.88507 0.13958 0.17453 0.15860 1.17433 0.81420 0.72361 0.63460 0.83721 0.90483 0.90077 0.08192 0.22026 0.19068 1.17441 0.81404 0.74212 0.69719 0.79803 0.91078 0.87748 0.11307 0.19071 0.13565 1.17445 0.81405 0.74647 0.65568 0.94241 0.68682 0.94476 0.17318 0.03065 0.22015 1.17431 0.81417 0.73874 0.82690 1.00216 0.97188 0.71420 0.21740 0.21279 0.08925 1.17430 0.81414 0.73829 0.83498 1.00934 0.81642 0.86534 0.22042 0.14286 0.14400 0.51783 0.22894 0.51781 0.24426 0.51293 0.21189 0.51674 0.25079 0.51573 0.25411 0.51460 0.25575 0.51692 0.26812 0.51565 0.25749 0.51592 0.25237 0.51588 0.27217 0.51433 0.25050 0.50372 0.21985 0.51406 0.24668 0.51183 0.24865 0.50012 0.21388 0.49071 0.16567 0.50104 0.22002 0.50072 0.22468 0.49973 0.21240 0.48750 0.15043 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 1.083655 1.058805 -0.398729 -0.412133 -0.497158 -0.580720 -0.503770 -0.566848 -0.146331 -0.195756 -0.069009 -0.096940 -0.523607 -0.472520 -0.482418 -0.453499 -0.388631 -0.761805 -0.760103 0.253233 0.237930 0.275181 0.232471 0.230155 0.229642 0.214961 0.226857 0.231701 0.211943 0.235171 0.276433 0.239258 0.239514 0.285991 0.343612 0.278940 0.274595 0.287871 0.362062 0.00000 6.15743648e-01 -6.39730916e-01 1.85873958e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5651 -1.6260 0.4724 2.3058 -153.1885 -116.4700 -131.6629 4.7173 -16.9194 5.0336 -19.4147 17.3038 2.1109 4.7173 -16.9194 5.0336 107.0658 -84.4542 -34.1964 58.9154 -91.3773 -2.2320 3.7387 -45.4574 12.9378 -46.0085 -3816.5352 -4176.5628 -781.3787 185.3454 -335.0956 250.5301 -60.8437 -163.1179 -120.1118 -1358.2658 -671.5523 -878.1678 -10.2464 -170.9145 5.6366 0 -1677.0647856 5.876E-9 6.135E-5 -14.4343698,12.8649312,1.5694386,3.5071688,-12.579168,3.7423383 C01 [X(C11H20O6S2)] 0.6157436 -0.6397309 0.185874 @ -0.000010790 -0.000050515 -0.000252748 0.000119238 -0.000071287 0.000152691 -0.000051838 0.000023072 0.000094189 -0.000067687 -0.000037501 -0.000055133 0.000125704 -0.000012793 -0.000005086 -0.000080932 -0.000057186 0.000055785 -0.000146700 0.000012937 -0.000089027 -0.000000855 -0.000003856 -0.000009757 0.000068154 0.000029799 0.000011378 0.000018271 -0.000025745 0.000024514 -0.000031206 -0.000013974 -0.000079518 0.000040395 0.000159436 0.000006218 -0.000026407 -0.000000050 -0.000036241 0.000005587 -0.000052426 0.000051066 -0.000010748 0.000011075 -0.000029857 0.000118506 0.000116256 -0.000054913 0.000017413 -0.000049629 0.000067122 -0.000017408 0.000069100 0.000257008 0.000026573 0.000161962 -0.000088968 0.000003139 -0.000020250 -0.000001589 -0.000002656 -0.000000031 0.000019035 -0.000020888 0.000032743 0.000031283 -0.000037673 -0.000018408 0.000019363 -0.000020024 -0.000004492 0.000003163 0.000028818 0.000014620 0.000005369 0.000002862 0.000015845 -0.000041062 -0.000008064 0.000026843 -0.000023204 0.000016233 0.000012261 0.000013483 -0.000000968 -0.000018825 0.000017725 -0.000084249 -0.000026364 0.000008645 -0.000008062 -0.000010124 0.000021673 0.000016778 0.000017618 0.000008976 -0.000012464 -0.000014081 -0.000027198 0.000028607 -0.000067779 -0.000048049 0.000058983 0.000003537 -0.000070161 -0.000070069 -0.000021789 -0.000050784 0.000010217 -0.000029742 0.000033340 0.000029554 -0.000037884 0.000047871 -0.000025346 -0.000062374 0.000013395 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-KIMIK2025 CBGUSER 000257859 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-26256.inp" -scrdir="/scratch/" chk=000257859-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 000257859 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| 0.000314 0.000107 0.081826 0.027199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.935562e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1971.6559321120 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 4.691428 0.000000 1.881921 4.902816 0.000000 4.793877 1.862900 4.476075 0.000000 1.610960 6.265345 2.826015 6.319676 0.000000 1.630507 3.794185 2.858585 3.875191 2.806544 0.000000 6.275253 1.617059 6.435978 2.859911 7.845559 5.373664 0.000000 3.864579 1.628319 4.060911 2.845776 5.432860 3.524773 2.778340 0.000000 4.835408 5.288047 3.125496 4.436448 5.930427 5.368953 6.344673 4.603784 0.000000 6.311403 5.193516 4.809725 3.873335 7.583895 6.296530 5.865786 5.159117 2.284123 0.000000 3.866368 3.944677 2.460219 3.011922 5.183731 4.034005 5.166960 3.481586 1.562261 2.457809 0.000000 5.119135 3.923676 3.884832 2.456499 6.479300 4.862697 4.843015 4.055108 2.459141 1.567409 1.578007 0.000000 6.053812 5.298979 4.514613 4.451001 7.304151 6.360454 5.990690 4.808841 1.557086 1.558847 2.391291 2.436470 0.000000 5.650975 6.457650 3.803986 5.268198 6.514216 6.154626 7.531227 5.979881 1.558060 2.452080 2.570885 2.964451 2.409650 0.000000 6.586710 6.412244 4.874207 4.961714 7.613207 6.743172 7.265090 6.291082 2.457497 1.558700 3.023107 2.521928 2.409772 1.575020 0.000000 2.839803 4.333227 1.486495 3.405562 3.979049 3.026298 5.802808 3.929270 2.643172 3.696252 1.531043 2.591785 3.831478 3.146364 3.817830 0.000000 5.533728 2.845334 4.731948 1.491192 7.051948 4.961966 3.443323 3.414393 3.649467 2.582225 2.591665 1.536286 3.257678 4.436383 3.892953 3.559814 0.000000 1.896614 4.507952 2.864459 5.192797 2.883476 2.881421 5.880416 3.186376 5.045441 6.659452 4.291107 5.634718 6.027337 6.232904 7.208597 3.895664 5.790202 0.000000 4.462735 1.891275 5.223757 2.745202 5.822272 3.087744 2.918425 2.901055 6.462913 6.496143 4.955754 5.017813 6.780319 7.451384 7.480649 4.755803 4.171721 4.700637 0.000000 4.631240 5.680209 2.970019 5.131381 5.594983 5.464890 6.781583 4.700340 1.101612 3.337301 2.234630 3.452340 2.272181 2.242591 3.446742 3.034984 4.491868 4.592782 6.831633 0.000000 7.261236 5.506562 5.851815 4.169605 8.590625 7.100002 5.898780 5.688857 3.339774 1.103770 3.440655 2.253358 2.277170 3.446556 2.244032 4.680267 2.737777 7.550336 6.886143 4.347365 0.000000 3.628719 3.206660 2.625091 2.799941 5.097211 3.783976 4.418273 2.466501 2.175603 3.103692 1.108944 2.198799 2.705228 3.514600 3.972534 2.132479 2.564705 3.615092 4.409674 2.491138 3.938686 0.000000 5.267008 4.398893 4.087839 2.672749 6.507507 4.848802 5.382929 4.746679 3.158055 2.205480 2.232356 1.108080 3.363874 3.210660 2.616874 2.625391 2.150777 6.116645 5.132216 4.164537 2.759106 3.021433 0.000000 6.034893 4.699506 4.740409 4.187067 7.400738 6.272949 5.228374 4.140312 2.237153 2.248884 2.646177 2.734766 1.104996 3.426596 3.431851 4.165157 3.035708 5.720919 6.350043 2.685607 2.704482 2.495539 3.811372 0.000000 6.961597 6.350905 5.337496 5.529299 8.117585 7.389446 6.944730 5.801973 2.237502 2.230805 3.412923 3.443934 1.104663 2.674210 2.665182 4.766993 4.268196 6.865968 7.874488 2.695735 2.689815 3.743562 4.272517 1.796414 0.000000 5.215278 6.661955 3.385886 5.422880 5.892935 5.745688 7.889250 6.213745 2.231505 3.240446 2.792421 3.334341 3.388928 1.103824 2.247459 2.781578 4.851657 6.091301 7.392036 2.739067 4.246692 3.813806 3.286613 4.323782 3.764981 0.000000 6.389500 7.401067 4.512795 6.305049 7.122360 7.068285 8.428063 6.793231 2.197019 3.203039 3.524421 3.983070 2.843869 1.104951 2.225637 4.108757 5.397446 6.839944 8.465422 2.492589 4.073242 4.344582 4.286680 3.871006 2.679869 1.773101 0.000000 7.620085 7.340228 5.860906 5.918004 8.608604 7.834971 8.067207 7.202836 3.203548 2.204684 4.028261 3.493593 2.842830 2.227160 1.105234 4.891198 4.723024 8.156100 8.503372 4.065108 2.506395 4.901993 3.628418 3.876492 2.665098 2.987082 2.371796 0.000000 6.690046 6.581217 5.072156 4.943099 7.653815 6.677037 7.481687 6.660091 3.244639 2.221972 3.411358 2.702331 3.385183 2.247395 1.105256 3.857700 4.055828 7.564337 7.424237 4.249007 2.727214 4.444330 2.322327 4.324676 3.755067 2.432337 2.989183 1.782167 0.000000 3.537093 5.306834 2.083555 4.138417 4.344021 3.755370 6.737728 5.020905 2.912815 3.821324 2.216373 2.944847 4.166328 2.826983 3.504504 1.105733 4.166865 4.815668 5.616681 3.390891 4.810431 3.088466 2.653664 4.738699 4.972249 2.138793 3.768395 4.545954 3.338086 0.000000 2.720000 3.725376 2.131296 2.787946 3.972531 2.298893 5.246022 3.639296 3.578394 4.196250 2.176895 2.798293 4.539263 4.110842 4.506247 1.109189 3.376010 3.933152 3.827694 4.031949 5.037281 2.496027 2.648060 4.723023 5.559200 3.746483 5.131518 5.609147 4.381247 1.796987 0.000000 6.538350 3.504498 5.740794 2.089884 8.033513 5.833558 3.729877 4.357882 4.482675 2.899836 3.565405 2.205997 3.877312 5.042726 4.175128 4.468290 1.105596 6.866313 4.703394 5.411336 2.649386 3.657047 2.495321 3.720028 4.757657 5.483490 5.980277 4.869473 4.197666 4.919901 4.218446 0.000000 5.759079 2.756748 4.988074 2.144395 7.323654 5.351467 3.097518 3.035995 3.655933 2.821908 2.842411 2.192696 3.007992 4.711701 4.303489 4.055545 1.108227 5.650177 4.438898 4.340367 2.920904 2.469348 3.086212 2.430299 3.960801 5.288128 5.546339 5.020605 4.709610 4.796341 4.008006 1.797309 0.000000 2.432624 5.333574 2.877559 5.881040 3.063389 3.754255 6.662577 3.892889 4.845581 6.727290 4.428799 5.910200 5.907019 6.002374 7.149361 4.124748 6.258106 1.098033 5.719869 4.181505 7.674688 3.839505 6.452446 5.668987 6.613995 5.886786 6.450284 8.019406 7.604897 4.940694 4.435800 7.359899 6.053371 0.000000 2.430239 3.547621 3.033406 4.375710 3.762626 2.936508 4.851399 2.117220 4.635568 6.008109 3.772740 4.974234 5.389341 5.961904 6.760115 3.701348 4.928638 1.101324 4.049938 4.315634 6.810701 2.905504 5.567370 4.945098 6.279270 5.976353 6.631953 7.698063 7.159498 4.745986 3.671494 5.995257 4.686752 1.839865 0.000000 2.440145 4.944475 3.824512 5.859273 3.062392 3.182399 6.234833 3.727705 6.139866 7.689426 5.322692 6.594417 7.087246 7.316806 8.271486 4.842764 6.617848 1.099461 4.845944 5.686278 8.547797 4.614560 7.031800 6.723009 7.935249 7.134119 7.930013 9.234777 8.585711 5.739611 4.725805 7.661363 6.473113 1.828405 1.835700 0.000000 4.909454 2.429764 5.910955 3.720899 6.181346 3.636452 3.096081 3.200351 7.267794 7.415259 5.815739 5.984109 7.563942 8.358392 8.456097 5.641455 5.069115 4.851685 1.099054 7.529300 7.792768 5.137269 6.182224 7.027782 8.638428 8.322322 9.335610 9.466226 8.460220 6.555038 4.765294 5.602553 5.168727 5.912781 4.229350 4.774622 0.000000 5.272575 2.429546 5.882203 2.756066 6.587482 3.787057 3.106727 3.768134 6.912240 6.615257 5.378036 5.136927 7.129197 7.756475 7.585650 5.186530 4.200795 5.714017 1.097551 7.421526 6.881803 4.988642 5.086773 6.762804 8.221908 7.686362 8.814843 8.587337 7.404837 5.917063 4.186192 4.488787 4.638135 6.710455 5.066273 5.900207 1.829131 0.000000 3.481970 2.423052 4.370107 2.892574 4.779643 2.012254 3.787674 2.957355 6.033652 6.343835 4.516920 4.816353 6.594273 6.947376 7.145168 4.024997 4.301879 4.018727 1.102234 6.340462 6.887947 4.073147 4.847644 6.292806 7.691578 6.756841 7.954574 8.213549 7.055199 4.851197 3.062065 4.973149 4.669917 5.035895 3.558123 4.196146 1.836591 1.842118 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3332340 0.2723984 0.1724567 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= 11737 LenP2D= 36187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.21D-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= 238 238 238 238 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1676.02507796783 -1676.33924761430 -0.314169646467 -1675.38755181776 0.951695796537 -1675.49582186184 -0.108270044079 -1676.86954523693 -1.373723375085 -1675.55290352015 1.316641716782 -1676.71694224446 -1.164038724316 -1676.68639140779 0.030550836676 -1677.05475468990 -0.368363282112 -1677.06404440090 -0.009289711001 -1677.06441048969 -0.000366088790 -1677.06453185670 -0.000121367008 -1677.06455747096 -0.000025614261 -1677.06456228681 -0.000004815849 -1677.06496400843 -0.000401721618 -1677.06496246391 0.000001544516 -1677.06496417903 -0.000001715117 -1677.06496458721 -0.000000408187 -1677.06496482350 -0.000000236291 -1677.06496482508 -0.000000001574 -1677.06496482728 -0.000000002196 -1677.06496482740 -0.000000000123 -1677.06496482751 -0.000000000108 -1677.06496482748 0.000000000030 -1677.06496483 24 1.670815950462e+03 -7.894807821673e+03 2.575270974272e+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=469063766. 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= 4.02D+02 5.89D+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 3.98D+00. 117 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 1.76D+00 1.46D-01. 117 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 9.85D-04 2.63D-03. 76 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.01D-07 3.06D-05. 9 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 7.31D-12 2.02D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.37D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 556 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.622 0.468 197.195 -4.200 -3.507 150.400 382.886 9.490 434.215 -10.411 -19.654 336.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3747.600S 2018-02-22T18:02:16.000+01:00 -88.32312 -88.31689 -18.81262 -18.80352 -18.79248 -18.79224 -18.79050 -18.78702 -9.96413 -9.96083 -9.95820 -9.95038 -9.91709 -9.91317 -9.90767 -9.90413 -9.89854 -9.89719 -9.89484 -7.91380 -7.90761 -5.93347 -5.93254 -5.93079 -5.92762 -5.92598 -5.92460 -1.00741 -1.00139 -0.92757 -0.91833 -0.90476 -0.90287 -0.80384 -0.74004 -0.73138 -0.70177 -0.68122 -0.64479 -0.63085 -0.61209 -0.58931 -0.56705 -0.53383 -0.50686 -0.49486 -0.47713 -0.47505 -0.46489 -0.46078 -0.45016 -0.44365 -0.44085 -0.43193 -0.42186 -0.41524 -0.41301 -0.40781 -0.40466 -0.38835 -0.38381 -0.36427 -0.35512 -0.34288 -0.33676 -0.33136 -0.31887 -0.31069 -0.29908 -0.29791 -0.28597 -0.27964 -0.27775 -0.27615 -0.27216 -0.27190 -0.27053 -0.26657 -0.26174 -0.26068 -0.25744 -0.24403 -0.23868 -0.13075 -0.12591 -0.07134 -0.06336 -0.02075 -0.01947 0.00131 0.00765 0.04545 0.06843 0.07767 0.08905 0.09088 0.09342 0.09768 0.10415 0.10508 0.11452 0.11725 0.12122 0.13421 0.14384 0.14716 0.14749 0.15584 0.15718 0.16469 0.16687 0.17303 0.17824 0.18273 0.18838 0.19710 0.20359 0.20650 0.20842 0.21696 0.22850 0.23529 0.23766 0.24400 0.25451 0.25820 0.26363 0.27327 0.27882 0.28847 0.30089 0.30493 0.31577 0.33322 0.34813 0.35837 0.36811 0.37273 0.38544 0.39701 0.42040 0.42199 0.43555 0.44044 0.44640 0.45153 0.45370 0.46186 0.47164 0.48762 0.48943 0.49731 0.50396 0.51700 0.53893 0.55033 0.55247 0.57377 0.58052 0.61061 0.62597 0.63040 0.63866 0.66051 0.66542 0.67535 0.68979 0.69581 0.70071 0.72371 0.73993 0.75804 0.76350 0.79399 0.79955 0.82542 0.84782 0.85044 0.86306 0.87951 0.88116 0.90400 0.92004 0.92665 0.95476 0.96119 0.99121 0.99767 1.01389 1.02022 1.03135 1.03747 1.05203 1.05619 1.07178 1.08257 1.09334 1.10887 1.12295 1.14400 1.16593 1.17460 1.19164 1.21690 1.22523 1.24254 1.24775 1.27663 1.29938 1.34840 1.38521 1.39546 1.41206 1.46149 1.47098 1.50001 1.55870 1.65822 1.70611 5.02052 5.02298 5.04524 5.05384 5.07739 5.10513 7.19738 7.22634 22.44306 22.51375 22.51962 22.53495 22.56032 22.61366 22.63118 22.65963 22.67535 22.67733 22.69764 41.37853 41.38382 41.39617 41.39997 41.47560 41.48911 191.41299 191.44187 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 1.083337 1.058504 -0.398557 -0.412002 -0.497161 -0.580564 -0.503714 -0.566770 -0.146606 -0.196013 -0.068879 -0.096743 -0.523371 -0.472601 -0.482194 -0.453748 -0.388577 -0.761660 -0.760088 0.253254 0.237941 0.275181 0.232356 0.230131 0.229606 0.214982 0.226878 0.231665 0.211917 0.235164 0.276523 0.239265 0.239477 0.285980 0.343621 0.278931 0.274618 0.287883 0.362034 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 1.083337 1.058504 -0.398557 -0.412002 -0.497161 -0.580564 -0.503714 -0.566770 0.106648 0.041928 0.206302 0.135613 -0.063633 -0.030741 -0.038612 0.057939 0.090165 0.146872 0.164447 0.00000 7.09727533e-01 5.41835474e-01 1.58063339e-01 2.20621973e+02 4.67923093e-01 1.97194961e+02 -4.19969582e+00 -3.50666310e+00 1.50400315e+02 -8.7765 -1.4220 -0.0011 -0.0005 0.0025 10.7877 37.6249 40.8386 63.0207 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5319 40.5500 62.9564 65.0652 78.7358 88.9002 100.2478 122.5677 146.4650 151.3833 176.2167 185.9971 194.3634 209.1006 226.8700 231.6784 241.4938 256.2953 279.0183 283.8983 303.3890 312.6665 343.1205 346.2962 360.4583 396.7588 422.4498 441.2775 458.1898 487.6982 509.6072 543.2087 573.6305 591.0070 604.0968 738.0388 742.7352 799.3710 811.0072 825.3194 834.1875 854.5766 879.1818 888.0656 904.7649 906.8832 916.8985 925.1936 926.7126 950.8911 960.6301 978.7318 993.3138 1003.9726 1010.6366 1018.6133 1046.2329 1055.8759 1057.8799 1065.7135 1095.4533 1114.1981 1126.6821 1149.8179 1161.5884 1183.0076 1199.4706 1205.8864 1228.3088 1237.8050 1261.6004 1278.0043 1281.7508 1292.3023 1302.3626 1312.3785 1329.6725 1333.4172 1336.1326 1343.6244 1350.1751 1371.2345 1416.5957 1418.4001 1434.1292 1438.9959 1453.3438 1462.1188 1472.1241 1479.4526 1498.7146 2973.8917 2980.2165 2982.5713 2994.2784 2997.2676 2998.1923 3006.6804 3007.1682 3014.8863 3041.8564 3046.3073 3052.2156 3055.4451 3071.8701 3074.6911 3078.3989 3148.1046 3153.9840 3184.0895 3189.4509 4.5466 4.7874 7.4639 6.8543 4.1082 6.4382 8.0674 6.0245 4.4224 5.2788 4.5508 3.0908 3.5458 2.8225 1.2391 2.6493 1.4285 3.1916 2.5216 4.9419 3.3438 5.0679 8.8018 8.9631 5.8585 4.4440 4.0977 2.8548 2.5181 5.0024 3.4051 4.4327 3.6187 9.1368 9.3028 3.7026 3.5831 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