Gaussian 09 GINC-KIMIK2064 CBGUSER 000289150 EM64L-G09RevD.01 13-Apr-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 248.21299999999985 0 1 AuxInfo=1/0/N:18,15,16,11,10,13,14,7,9,17,6,5,12,8,3,4,2,1/E:(2,3)(6,7)(15,16)/CRV:2.3,3.3,6.3,7.3,10.3,13.3,15.1,16.1/rA:36SOO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s2s5;s6s8;s5;s6s10;s1;s12;s12;s13;s14;s15s16;s17;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12029.inp" -scrdir="/scratch/" chk=000289150.chk nprocshared=4 mem=3GB #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 000289150 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 2 3 4 12 8 7 8 10 19 7 9 11 20 21 22 9 23 24 25 11 26 27 28 29 13 14 15 30 16 31 17 32 17 33 18 34 35 36 1.6853 1.4418 1.4457 1.7144 1.4401 1.5565 1.5622 1.5518 1.0959 1.5585 1.5544 1.5549 1.0948 1.0955 1.0964 1.5521 1.1084 1.103 1.0979 1.5531 1.0993 1.1035 1.099 1.0993 1.4005 1.4004 1.394 1.0964 1.3942 1.0965 1.4066 1.0885 1.4063 1.0886 1.4913 1.0992 1.102 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 7 7 7 8 8 10 7 7 7 9 9 11 5 5 5 6 6 21 2 2 2 5 5 9 6 6 6 8 8 24 5 5 5 11 11 26 6 6 6 10 10 28 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 17 17 17 34 34 35 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 12 4 12 12 8 8 10 19 10 19 19 9 11 20 11 20 20 6 21 22 21 22 22 5 9 23 9 23 23 8 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 13 14 14 15 30 30 16 31 31 17 32 32 17 33 33 16 18 18 34 35 36 35 36 36 106.5191 105.7367 99.6335 120.2611 110.8634 111.4666 118.4193 99.8041 101.8056 116.2246 108.9589 114.3043 114.1601 101.6941 101.5461 115.8822 108.0622 113.9631 114.2533 94.0086 114.247 113.2691 114.1337 113.6429 107.3561 113.7547 105.7438 107.6087 103.9125 112.3359 113.3959 102.9897 112.3864 112.0958 110.5614 111.7484 107.1292 103.6968 111.069 111.2727 111.9444 112.2306 106.7262 103.2982 111.9932 111.2174 111.798 111.5892 107.0319 120.0454 120.0866 119.868 120.2022 120.0213 119.7749 120.1968 120.0257 119.7761 120.0881 119.8666 120.0453 120.0914 119.8505 120.058 119.5525 120.2222 120.2197 112.6088 110.6326 112.5817 106.8984 106.8775 106.8918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 12 2 2 3 3 4 4 1 1 1 8 8 8 10 10 10 19 19 19 7 7 7 10 10 10 19 19 19 7 7 7 8 8 8 19 19 19 9 9 9 11 11 11 20 20 20 7 7 7 11 11 11 20 20 20 7 7 7 9 9 9 20 20 20 2 2 2 5 5 5 23 23 23 5 5 5 26 26 26 27 27 27 1 1 14 14 1 1 13 13 12 12 30 30 12 12 31 31 13 13 32 32 14 14 33 33 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 2 2 2 12 12 12 12 12 12 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 8 8 8 13 14 13 14 13 14 5 9 23 6 21 22 6 21 22 6 21 22 2 9 23 2 9 23 2 9 23 11 26 27 11 26 27 11 26 27 5 21 22 5 21 22 5 21 22 8 24 25 8 24 25 8 24 25 10 28 29 10 28 29 10 28 29 6 24 25 6 24 25 6 24 25 6 28 29 6 28 29 6 28 29 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 18 16 18 15 18 15 18 34 35 36 34 35 36 90.0757 -38.9505 -154.6389 91.2616 -88.7566 -156.8171 23.1646 -19.983 159.9987 -68.6675 177.9414 56.4537 56.99 -61.7665 174.8784 -54.9075 -173.6641 62.9808 -179.5928 61.6506 -61.7045 -152.5847 -38.1014 84.8576 -46.3904 68.093 -168.9481 82.6589 -162.8578 -39.8989 34.4911 -85.9126 155.3395 -70.3262 169.27 50.5221 160.5446 40.1408 -78.607 -56.0134 62.8356 -173.5933 55.4216 174.2707 -62.1582 179.8322 -61.3188 62.2523 33.4875 152.4886 -86.781 -72.9217 46.0794 166.8097 158.9252 -82.0737 38.6567 -35.795 -156.2576 84.029 70.7172 -49.7453 -169.4587 -161.2955 78.2419 -41.4715 122.9306 2.6673 -116.5624 2.8643 -117.399 123.3712 -119.3959 120.3408 1.1111 0.8256 121.4212 -118.7429 120.6345 -118.7699 1.066 -119.3745 1.2211 121.057 -179.8359 0.6335 0.1824 -179.3483 179.804 -0.6324 -0.2143 179.3494 0.0811 -179.8425 179.613 -0.3107 -0.0175 179.8995 -179.5823 0.3348 -0.3113 -179.4557 179.6122 0.4678 0.2795 179.4239 -179.6374 -0.493 -29.6712 89.8835 -150.5884 151.1902 -89.2551 30.2729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 11026 NPrTT= 55046 LenC2= 9758 LenP2D= 31008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.33D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00717 0.00769 0.00931 0.01136 0.01494 0.01546 0.01563 0.01875 0.02022 0.02073 0.02087 0.02108 0.02111 0.02130 0.02141 0.02166 0.02607 0.02763 0.03266 0.04105 0.04345 0.04572 0.04869 0.05115 0.05131 0.05219 0.05548 0.05581 0.05757 0.05949 0.06564 0.06703 0.06764 0.06934 0.07156 0.07264 0.07317 0.07513 0.07774 0.08977 0.09698 0.10554 0.10872 0.11246 0.12581 0.13555 0.15263 0.15739 0.15974 0.16000 0.16000 0.16001 0.16007 0.16119 0.16253 0.17602 0.19841 0.20287 0.22000 0.22421 0.23070 0.23527 0.24604 0.24932 0.24983 0.25012 0.25265 0.25565 0.25973 0.27250 0.27488 0.28013 0.28292 0.32906 0.33334 0.33402 0.33436 0.33523 0.33765 0.33772 0.33815 0.33879 0.33916 0.33983 0.34079 0.34102 0.34128 0.34153 0.34299 0.34584 0.34982 0.35007 0.40400 0.41254 0.41825 0.44778 0.44969 0.45831 0.47586 0.63733 0.98677 RFO step: Lambda=-6.31902797D-07. 1 2 3 0.00216096 0.00000305 0.00000000 0.00000199 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.54575 3.06576 3.07137 3.53684 2.79879 2.94689 2.94316 2.93844 2.08169 2.94636 2.94320 2.94505 2.08339 2.08979 2.08693 2.96888 2.09185 2.08645 2.08726 2.97475 2.08726 2.08240 2.08819 2.08925 2.65229 2.65178 2.66745 2.06826 2.66847 2.06820 2.68504 2.07089 2.68414 2.07082 2.86731 2.08559 2.09239 2.08564 1.91536 1.87956 1.68987 2.10130 1.91091 1.92186 1.97885 1.74091 1.77862 2.03414 1.91141 1.97885 1.99441 1.76784 1.77601 2.03017 1.89350 1.98097 1.99150 1.64722 1.98296 1.96575 1.97652 1.98181 1.90143 2.01812 1.85167 1.89046 1.81304 1.93228 1.95715 1.79241 1.96455 1.95679 1.93329 1.93049 1.88604 1.80324 1.91832 1.94543 1.94660 1.97062 1.87976 1.80088 1.94887 1.93338 1.96054 1.94340 1.87759 2.06151 2.06245 2.15917 2.05160 2.10569 2.12581 2.05126 2.10481 2.12704 2.11570 2.08104 2.08644 2.11591 2.08068 2.08660 2.07273 2.10478 2.10541 1.94774 1.93277 1.94806 1.87219 1.88749 1.87215 1.55304 -0.76378 -2.74795 1.54504 -1.60713 -2.75233 0.37869 -0.40449 2.72653 -1.31339 2.97071 0.86635 1.00087 -1.05412 3.05648 -0.96257 -3.01756 1.09304 3.13726 1.08227 -1.09032 -2.67766 -0.65656 1.44754 -0.81995 1.20115 -2.97793 1.43027 -2.83182 -0.72771 0.60710 -1.47222 2.72815 -1.22495 2.97891 0.89609 2.81659 0.73727 -1.34555 -0.98768 1.07258 -3.03008 0.96414 3.02440 -1.07826 3.13945 -1.08348 1.09705 0.59460 2.67430 -1.47803 -1.26610 0.81360 2.94446 2.78393 -1.41956 0.71129 -0.61388 -2.72327 1.46757 1.24118 -0.86821 -2.96055 -2.81484 1.35896 -0.73338 2.17461 0.07320 -2.01760 0.03928 -2.06213 2.13026 -2.04798 2.13380 0.04300 0.00416 2.10558 -2.07034 2.06384 -2.11793 -0.01067 -2.09981 0.00161 2.10887 3.13212 0.00428 0.00174 -3.12610 -3.13355 -0.00513 -0.00317 3.12524 0.00178 3.14106 3.12945 -0.01446 0.00114 -3.13919 -3.12710 0.01576 -0.00365 -3.12056 3.14025 0.02335 0.00215 3.11904 -3.14072 -0.02382 -0.52715 1.55721 -2.64146 2.63960 -1.55923 0.52529 0.00010 -0.00028 -0.00034 0.00017 -0.00005 0.00002 -0.00009 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00005 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00007 -0.00014 -0.00009 0.00005 0.00009 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00001 0.00003 0.00004 -0.00001 -0.00002 -0.00004 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00005 -0.00001 0.00000 -0.00001 -0.00004 -0.00005 -0.00004 -0.00005 0.00002 0.00000 -0.00001 0.00000 -0.00001 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-0.00041 -0.00060 -0.00018 -0.00011 -0.00008 -0.00024 -0.00016 -0.00013 -0.00016 -0.00009 -0.00006 -0.00012 -0.00029 -0.00026 -0.00028 -0.00045 -0.00042 -0.00018 -0.00036 -0.00032 -0.00037 -0.00041 -0.00054 -0.00039 -0.00042 -0.00055 -0.00045 -0.00048 -0.00062 -0.00009 0.00027 0.00011 0.00030 0.00067 0.00051 0.00004 0.00040 0.00024 0.00072 0.00095 0.00082 0.00080 0.00104 0.00090 0.00074 0.00097 0.00084 -0.00027 -0.00010 -0.00009 0.00007 0.00027 0.00027 0.00010 0.00010 -0.00001 0.00007 -0.00018 -0.00010 0.00000 -0.00009 0.00000 -0.00009 0.00010 -0.00013 0.00002 -0.00021 -0.00010 0.00013 -0.00001 0.00022 -0.00057 -0.00063 -0.00065 -0.00080 -0.00087 -0.00088 0.00108 -0.00060 -0.00073 -0.00050 -0.00032 0.00001 -0.00031 0.00004 0.00005 -0.00002 0.00000 0.00005 0.00003 0.00001 -0.00002 0.00037 0.00009 -0.00001 -0.00003 0.00013 -0.00004 0.00009 -0.00002 0.00000 0.00021 0.00016 -0.00020 0.00004 -0.00015 0.00005 0.00008 0.00006 0.00001 0.00005 0.00011 -0.00002 -0.00002 -0.00005 0.00008 0.00052 -0.00057 -0.00054 0.00000 0.00051 0.00011 -0.00009 0.00046 0.00001 -0.00044 -0.00001 0.00006 0.00004 0.00005 -0.00005 0.00001 -0.00003 -0.00001 -0.00002 0.00004 -0.00010 0.00004 -0.00017 0.00017 -0.00020 0.00013 0.00042 0.00005 -0.00028 -0.00014 -0.00018 -0.00025 0.00025 -0.00005 0.00002 0.00019 -0.00006 0.00016 -0.00009 -0.00004 -0.00010 0.00013 -0.00001 0.00012 -0.00006 -0.00003 -0.00013 0.00010 0.00043 0.00007 -0.00050 0.00026 -0.00015 -0.00011 0.00026 -0.00039 0.00014 0.00011 -0.00011 0.00000 0.00012 -0.00015 0.00003 -0.00025 0.00006 0.00019 -0.00018 -0.00022 -0.00011 0.00009 0.00033 0.00012 0.00071 0.00095 0.00048 -0.00346 -0.00362 -0.00362 -0.00378 -0.00392 -0.00408 0.00042 0.00037 0.00024 0.00021 0.00016 -0.00003 0.00058 0.00052 0.00034 0.00015 0.00009 -0.00009 -0.00037 -0.00028 -0.00056 -0.00003 0.00007 -0.00021 -0.00033 -0.00023 -0.00051 -0.00097 -0.00096 -0.00117 -0.00092 -0.00091 -0.00113 -0.00058 -0.00057 -0.00079 -0.00008 -0.00003 0.00010 -0.00004 0.00001 0.00013 -0.00004 0.00001 0.00014 -0.00014 -0.00044 -0.00018 -0.00022 -0.00051 -0.00026 -0.00020 -0.00049 -0.00023 -0.00067 -0.00068 -0.00085 -0.00060 -0.00062 -0.00078 -0.00064 -0.00066 -0.00082 0.00013 0.00056 0.00034 0.00027 0.00069 0.00047 0.00064 0.00107 0.00085 0.00100 0.00111 0.00113 0.00113 0.00124 0.00126 0.00120 0.00131 0.00133 -0.00048 -0.00025 -0.00031 -0.00009 0.00048 0.00046 0.00032 0.00030 0.00006 0.00004 -0.00016 -0.00018 -0.00008 -0.00006 -0.00006 -0.00004 0.00016 -0.00002 0.00017 0.00000 -0.00015 0.00003 -0.00016 0.00001 -0.00080 -0.00095 -0.00101 -0.00097 -0.00112 -0.00119 3.54683 3.06517 3.07063 3.53634 2.79848 2.94690 2.94286 2.93847 2.08174 2.94634 2.94320 2.94510 2.08342 2.08980 2.08691 2.96925 2.09193 2.08644 2.08723 2.97489 2.08721 2.08248 2.08817 2.08925 2.65250 2.65194 2.66725 2.06830 2.66832 2.06826 2.68512 2.07094 2.68416 2.07087 2.86741 2.08557 2.09237 2.08559 1.91544 1.88007 1.68931 2.10076 1.91091 1.92237 1.97896 1.74081 1.77908 2.03416 1.91097 1.97885 1.99446 1.76788 1.77606 2.03012 1.89351 1.98094 1.99149 1.64720 1.98300 1.96565 1.97656 1.98163 1.90160 2.01792 1.85180 1.89088 1.81309 1.93200 1.95700 1.79223 1.96430 1.95705 1.93323 1.93051 1.88623 1.80318 1.91848 1.94534 1.94656 1.97052 1.87990 1.80087 1.94898 1.93332 1.96051 1.94328 1.87769 2.06195 2.06252 2.15867 2.05186 2.10553 2.12570 2.05151 2.10441 2.12718 2.11581 2.08093 2.08644 2.11603 2.08053 2.08662 2.07248 2.10484 2.10560 1.94756 1.93255 1.94795 1.87228 1.88782 1.87227 1.55375 -0.76283 -2.74747 1.54158 -1.61075 -2.75595 0.37490 -0.40840 2.72245 -1.31297 2.97108 0.86659 1.00108 -1.05396 3.05646 -0.96200 -3.01704 1.09338 3.13740 1.08236 -1.09041 -2.67803 -0.65684 1.44699 -0.81998 1.20121 -2.97814 1.42995 -2.83205 -0.72822 0.60614 -1.47318 2.72698 -1.22588 2.97800 0.89497 2.81601 0.73669 -1.34634 -0.98775 1.07255 -3.02998 0.96411 3.02441 -1.07812 3.13941 -1.08347 1.09718 0.59446 2.67387 -1.47821 -1.26632 0.81309 2.94420 2.78373 -1.42005 0.71106 -0.61455 -2.72395 1.46672 1.24058 -0.86882 -2.96133 -2.81548 1.35831 -0.73420 2.17474 0.07376 -2.01726 0.03955 -2.06143 2.13073 -2.04734 2.13487 0.04385 0.00516 2.10670 -2.06921 2.06497 -2.11668 -0.00941 -2.09861 0.00292 2.11020 3.13164 0.00403 0.00143 -3.12619 -3.13306 -0.00467 -0.00285 3.12554 0.00184 3.14110 3.12928 -0.01464 0.00106 -3.13925 -3.12715 0.01572 -0.00350 -3.12058 3.14043 0.02335 0.00200 3.11907 -3.14088 -0.02381 -0.52795 1.55626 -2.64247 2.63862 -1.56035 0.52411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000336 0.000039 0.009047 0.002161 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.711702e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 2 3 4 12 8 7 8 10 19 7 9 11 20 21 22 9 23 24 25 11 26 27 28 29 13 14 15 30 16 31 17 32 17 33 18 34 35 36 1.8763 1.6223 1.6253 1.8716 1.4811 1.5594 1.5575 1.555 1.1016 1.5591 1.5575 1.5585 1.1025 1.1059 1.1044 1.5711 1.107 1.1041 1.1045 1.5742 1.1045 1.102 1.105 1.1056 1.4035 1.4033 1.4116 1.0945 1.4121 1.0944 1.4209 1.0959 1.4204 1.0958 1.5173 1.1036 1.1072 1.1037 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 2 3 3 4 1 7 7 7 8 8 10 7 7 7 9 9 11 5 5 5 6 6 21 2 2 2 5 5 9 6 6 6 8 8 24 5 5 5 11 11 26 6 6 6 10 10 28 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 17 17 17 34 34 35 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 12 4 12 12 8 8 10 19 10 19 19 9 11 20 11 20 20 6 21 22 21 22 22 5 9 23 9 23 23 8 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 13 14 14 15 30 30 16 31 31 17 32 32 17 33 33 16 18 18 34 35 36 35 36 36 109.7423 107.6906 96.8227 120.3959 109.487 110.1145 113.3798 99.7465 101.9075 116.5478 109.5158 113.3799 114.2711 101.2897 101.7577 116.32 108.4896 113.5011 114.1043 94.3785 113.6152 112.6289 113.2463 113.5493 108.944 115.6297 106.0928 108.3154 103.8796 110.7117 112.1362 102.6975 112.5607 112.1159 110.7691 110.6092 108.0619 103.3179 109.9115 111.4648 111.5321 112.9081 107.7026 103.1828 111.6619 110.7744 112.3308 111.3488 107.5782 118.116 118.1696 123.7114 117.5481 120.6469 121.8001 117.5283 120.5966 121.8706 121.2206 119.2351 119.5442 121.2326 119.2142 119.5532 118.7586 120.5949 120.6313 111.5975 110.7393 111.6155 107.2685 108.1453 107.2662 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 3 4 12 2 2 3 3 4 4 1 1 1 8 8 8 10 10 10 19 19 19 7 7 7 10 10 10 19 19 19 7 7 7 8 8 8 19 19 19 9 9 9 11 11 11 20 20 20 7 7 7 11 11 11 20 20 20 7 7 7 9 9 9 20 20 20 2 2 2 5 5 5 23 23 23 5 5 5 26 26 26 27 27 27 1 1 14 14 1 1 13 13 12 12 30 30 12 12 31 31 13 13 32 32 14 14 33 33 15 15 15 16 16 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 2 2 2 12 12 12 12 12 12 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 8 8 8 13 14 13 14 13 14 5 9 23 6 21 22 6 21 22 6 21 22 2 9 23 2 9 23 2 9 23 11 26 27 11 26 27 11 26 27 5 21 22 5 21 22 5 21 22 8 24 25 8 24 25 8 24 25 10 28 29 10 28 29 10 28 29 6 24 25 6 24 25 6 24 25 6 28 29 6 28 29 6 28 29 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 18 16 18 15 18 15 18 34 35 36 34 35 88.9826 -43.7612 -157.4459 88.5243 -92.0819 -157.6968 21.6971 -23.1754 156.2185 -75.2516 170.2089 49.6382 57.3455 -60.3967 175.1234 -55.1514 -172.8936 62.6265 179.7515 62.0093 -62.4706 -153.4187 -37.6184 82.9381 -46.9797 68.8206 -170.6229 81.9485 -162.2512 -41.6947 34.7844 -84.3521 156.3114 -70.1846 170.6789 51.3424 161.3787 42.2422 -77.0943 -56.5898 61.4545 -173.6107 55.2414 173.2856 -61.7796 179.8771 -62.0786 62.8562 34.0682 153.2263 -84.6848 -72.5421 46.6161 168.7049 159.5072 -81.3346 40.7542 -35.1729 -156.0316 84.0858 71.1142 -49.7445 -169.6271 -161.2783 77.8629 -42.0196 124.596 4.1942 -115.5998 2.2507 -118.1512 122.0548 -117.3405 122.2576 2.4636 0.2386 120.641 -118.622 118.2493 -121.3483 -0.6113 -120.3103 0.0922 120.8291 179.4572 0.2453 0.0996 -179.1124 -179.5392 -0.2941 -0.1819 179.0632 0.1018 179.9695 179.3041 -0.8282 0.0653 -179.8622 -179.1695 0.903 -0.2094 -178.7948 179.9233 1.3379 0.123 178.7079 -179.9498 -1.3649 -30.2035 89.2217 -151.3442 151.2377 -89.3371 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.21299999999985 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74092 1.22755 0.97510 1.00587 1.16670 0.34333 1.79994 1.79998 1.79928 0.20828 0.20758 0.20808 0.75064 0.75035 0.73853 0.51063 0.29298 0.35907 1.13242 0.85923 0.93860 0.96285 1.04793 1.19490 1.17966 0.30133 0.45246 0.41810 1.13252 0.85904 0.95717 1.02037 1.22038 1.18368 1.01181 0.44074 0.41776 0.28547 1.13251 0.85905 0.95661 1.02137 1.22732 0.96814 1.22074 0.45331 0.26434 0.44651 1.17436 0.81409 0.72645 0.58315 0.83581 0.89748 0.87816 0.03647 0.12884 0.11127 1.17437 0.81414 0.72692 0.56488 0.86680 0.85331 0.88142 0.11013 0.03172 0.10574 1.17432 0.81417 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0.51761 0.25550 0.51560 0.20188 0.51113 0.25961 0.51853 0.24491 0.51795 0.25330 0.51170 0.24431 0.51827 0.27375 0.51927 0.25248 0.50897 0.21725 0.50889 0.21651 0.51737 0.23244 0.51731 0.23237 0.51117 0.25600 0.50707 0.24690 0.51108 0.25583 3.2028 2.0794 3.0137 4.8646 -87.0412 -116.6002 -119.0362 3.7925 1.5416 -6.0981 20.5180 -9.0410 -11.4770 3.7925 1.5416 -6.0981 94.6619 10.9825 56.6346 17.6899 11.6092 29.8995 6.6919 -4.2726 16.6753 -8.1356 -5917.9412 -900.3369 -839.2033 87.0388 62.0255 27.7686 -59.3718 -53.9197 -39.4731 -1176.2300 -1179.2626 -265.9294 -44.1254 -23.6193 -4.0158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21299999999985 AuxInfo=1/0/N:18,15,16,11,10,13,14,7,9,17,6,5,12,8,3,4,2,1/E:(2,3)(6,7)(15,16)/CRV:2.3,3.3,6.3,7.3,10.3,13.3,15.1,16.1/rA:36SOO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s2s5;s6s8;s5;s6s10;s1;s12;s12;s13;s14;s15s16;s17;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.876332 0.000000 1.622332 2.865148 0.000000 1.625297 2.831186 2.818123 0.000000 3.480333 2.571911 3.621781 3.910997 0.000000 5.108909 3.491339 5.548727 5.580755 2.287792 0.000000 4.898444 3.725299 5.178358 5.091414 1.559427 1.559145 0.000000 2.814190 1.481058 3.630228 3.155085 1.557455 2.443282 2.383233 0.000000 4.177341 2.439617 5.018874 4.569553 2.463293 1.557473 2.409864 1.571061 0.000000 3.989386 2.940368 3.741005 4.911290 1.554954 2.454745 2.418747 2.541972 2.979947 0.000000 5.056657 3.536580 5.115662 5.921419 2.454303 1.558453 2.418675 2.986652 2.528639 1.574172 0.000000 1.871616 2.803202 2.856701 2.869976 5.088804 6.288987 6.427912 4.145433 5.136063 5.320486 6.143808 0.000000 2.819345 3.532673 4.101909 3.154096 5.910414 6.901367 7.088858 4.714831 5.549785 6.350472 7.008647 1.403529 0.000000 2.819897 3.573456 3.132227 4.108705 5.751604 6.893408 7.151116 5.016836 5.898295 5.616234 6.443193 1.403262 2.474923 0.000000 4.130019 4.718352 5.235309 4.545263 7.199514 8.021285 8.358423 5.979432 6.641784 7.493572 8.051513 2.407263 1.411553 2.836439 0.000000 4.130718 4.748202 4.525886 5.245415 7.071171 8.013893 8.410369 6.217182 6.931482 6.889772 7.569831 2.407245 2.836153 1.412092 2.445059 0.000000 4.668895 5.242082 5.428083 5.443279 7.723108 8.538104 8.966871 6.647316 7.276296 7.746453 8.317999 2.797311 2.467892 2.468094 1.420861 1.420388 0.000000 6.185932 6.691208 6.894245 6.909386 9.198635 9.888306 10.408168 8.093534 8.609008 9.159571 9.645142 4.314449 3.856145 3.856687 2.552573 2.552628 1.517313 0.000000 3.350650 3.061325 3.251870 3.572149 1.101582 3.341274 2.276149 2.236245 3.451081 2.244897 3.448072 5.149072 6.009047 5.845985 7.356451 7.225640 7.903548 9.411171 0.000000 6.152943 4.472674 6.647482 6.552518 3.341133 1.102483 2.273917 3.429453 2.238444 3.448122 2.246695 7.248139 7.767003 7.853874 8.831503 8.906332 9.367937 10.663580 4.348813 0.000000 5.172416 4.115998 5.665016 5.021846 2.244198 2.239403 1.105871 2.642229 2.678510 3.434948 3.433737 6.719493 7.200345 7.613590 8.502512 8.850800 9.264694 10.705877 2.698970 2.690919 0.000000 5.703036 4.650319 5.724628 5.939056 2.230843 2.241970 1.104357 3.400987 3.427141 2.691031 2.695349 7.298877 8.057369 7.925125 9.332831 9.220055 9.873557 11.322529 2.686178 2.699022 1.798753 0.000000 2.889498 2.109334 3.935452 2.621076 2.206918 3.197222 2.817807 1.106958 2.237009 3.508230 4.002095 4.275417 4.604576 5.370284 5.936455 6.541062 6.800698 8.249912 2.494869 4.053172 2.640224 3.844772 0.000000 4.274221 2.406696 5.144716 4.926832 3.206630 2.228063 3.374647 2.217539 1.104104 3.304071 2.698337 4.855845 5.256235 5.460159 6.181521 6.352813 6.689835 7.938767 4.205745 2.758806 3.767818 4.308229 2.984965 0.000000 4.752209 3.159729 5.792606 4.818746 3.234058 2.222837 2.878667 2.215813 1.104528 4.007032 3.505215 5.643154 5.808060 6.559623 6.879946 7.517067 7.675627 8.965095 4.096557 2.514788 2.722274 3.911757 2.377386 1.787522 0.000000 4.691974 3.934934 4.106305 5.574226 2.192650 3.207184 2.858380 3.500232 3.994724 1.104529 2.230314 6.109923 7.224734 6.307421 8.378556 7.611458 8.566927 9.981606 2.495187 4.076237 3.891107 2.703120 4.349777 4.379594 4.970104 0.000000 3.415347 2.530956 3.046299 4.630839 2.210482 3.232659 3.382917 2.732904 3.340173 1.101958 2.245614 4.525651 5.668079 4.642417 6.725772 5.897856 6.842608 8.232954 2.722694 4.241533 4.310572 3.774225 3.727079 3.377396 4.414197 1.781714 0.000000 5.148010 3.511219 5.290893 6.187241 3.231693 2.218384 3.386224 3.354427 2.707200 2.240747 1.105023 5.912965 6.753872 6.069434 7.649966 7.059646 7.802029 9.040740 4.239025 2.733645 4.313065 3.782935 4.428201 2.407094 3.700020 2.991715 2.422982 0.000000 6.052739 4.619282 5.939434 6.904818 3.208448 2.207564 2.866803 4.000814 3.497108 2.228783 1.105581 7.183627 8.093740 7.404965 9.127714 8.529822 9.340491 10.648545 4.077732 2.509913 3.898818 2.718313 4.958777 3.700543 4.364894 2.382066 2.991458 1.783621 0.000000 2.930550 3.576504 4.415241 2.706020 5.761623 6.736086 6.813728 4.478149 5.325103 6.453316 7.077081 2.175739 1.094475 3.457774 2.195122 3.930352 3.467915 4.745992 5.824839 7.560702 6.761083 7.822694 4.127762 5.193312 5.402585 7.348055 5.932645 6.939366 8.172895 0.000000 2.930662 3.646675 2.677392 4.414969 5.471603 6.721644 6.926689 5.021155 5.946672 5.119641 6.060152 2.174941 3.457429 1.094447 3.930577 2.196323 3.468424 4.747171 5.525062 7.716672 7.513843 7.581340 5.517930 5.550649 6.746227 5.673480 4.076901 5.722052 6.931601 4.346464 0.000000 4.988245 5.499017 6.206034 5.140598 7.961502 8.668852 9.022484 6.644635 7.212786 8.364858 8.839845 3.403179 2.168956 3.932304 1.095865 3.439130 2.180673 2.756269 8.131963 9.413117 9.062818 10.039682 6.482449 6.765012 7.301067 9.287621 7.661280 8.438585 9.931190 2.523680 5.026414 0.000000 4.989027 5.544117 5.118879 6.213604 7.753935 8.656218 9.107455 7.021411 7.681616 7.384202 8.047322 3.402988 3.931984 2.169185 3.439235 1.095831 2.180316 2.756710 7.920379 9.537132 9.636934 9.852273 7.444945 7.040982 8.342888 8.028024 6.333359 7.467703 8.936049 5.026160 2.525001 4.346355 0.000000 6.678924 7.025668 7.578056 7.255835 9.583953 10.103601 10.689964 8.356248 8.743459 9.631831 9.994700 4.836264 4.109025 4.616551 2.717469 3.428349 2.180150 1.103648 9.858268 10.805736 10.911354 11.656672 8.447972 8.050715 8.978621 10.523177 8.769856 9.368682 11.021216 4.832149 5.579621 2.512860 3.752668 0.000000 6.643036 7.395451 7.252106 7.262107 9.842886 10.710000 11.117870 8.789706 9.436766 9.852643 10.460150 4.807711 4.344200 4.344936 3.076391 3.077337 2.172118 1.107247 9.949153 11.532051 11.392515 12.016414 8.877591 8.835841 9.792874 10.621542 8.910447 9.913884 11.464327 5.188502 5.189843 3.183902 3.186017 1.780321 0.000000 6.679870 7.041433 7.236841 7.593771 9.514867 10.100658 10.720853 8.483224 8.907654 9.297546 9.716977 4.836866 4.616569 4.110206 3.428989 2.717775 2.180391 1.103671 9.788127 10.851975 11.113073 11.592011 8.769258 8.149068 9.345897 10.089182 8.323964 9.025010 10.666706 5.579026 4.834282 3.753016 2.513130 1.787402 1.780313 0.000000 0.8418929 0.1839160 0.1778110 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= 214 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 55046 LenC2= 9624 LenP2D= 30347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.55D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1166.06153508655 -1166.08755027557 -0.026015189015 -1166.52984560572 -0.442295330152 -1166.51523006703 0.014615538688 -1166.67449583470 -0.159265767667 -1166.70033946019 -0.025843625488 -1166.70282202758 -0.002482567391 -1166.70359819737 -0.000776169787 -1166.70363753022 -0.000039332850 -1166.70364047298 -0.000002942763 -1166.70374436736 -0.000103894384 -1166.70374493994 -0.000000572581 -1166.70374477535 0.000000164598 -1166.70374498550 -0.000000210156 -1166.70374498898 -0.000000003479 -1166.70374498955 -0.000000000568 -1166.70374498969 -0.000000000137 -1166.70374498970 -0.000000000014 -1166.70374498972 -0.000000000022 -1166.70374499 19 1.163719631991e+03 -5.804284065985e+03 1.940624199849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26009112e+00 8.18089104e-01 1.18567713e+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 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031669315 0.057800811 0.078950499 -0.004748408 0.042534798 0.038600816 -0.038854385 0.072439487 -0.171854971 -0.018547250 -0.185717924 0.028025789 -0.004232913 -0.002386984 0.002209314 -0.000776079 -0.000553911 -0.000463430 0.003161505 0.003310454 -0.000409125 -0.013967315 -0.007698400 -0.000127374 -0.003934585 0.003122366 0.003746979 0.007959454 -0.000082301 -0.004484580 -0.002709711 0.002866487 0.004098653 0.057346561 0.019040021 0.018133824 -0.009246801 -0.015179559 0.006209288 -0.011668833 0.008976406 -0.012062950 0.000991731 0.000037684 -0.000340260 0.000898093 -0.000132313 -0.000058557 0.004430646 0.002847832 0.003212970 0.012662048 0.004355471 0.004293171 0.001443588 -0.003055813 -0.001772400 -0.002840983 0.001981841 0.003612270 0.001369599 -0.005168422 0.005184297 -0.003276021 0.002521853 -0.004258412 -0.004483821 0.000125366 -0.001155128 0.000547465 0.000208141 -0.001156543 -0.001565480 -0.003477876 0.003000977 -0.002564303 -0.001885104 -0.002315231 -0.001441267 -0.000845826 -0.000606672 0.002147534 0.002466285 0.002626786 -0.004060655 0.001162017 -0.000884276 -0.001276739 0.000382948 -0.001142643 -0.000912457 -0.001435378 0.000091323 0.002257378 -0.002073430 0.003059717 0.001694464 0.003816554 -0.001190266 -0.000031247 -0.002384987 0.002687552 0.003140590 -0.001174670 -0.002024993 -0.000580716 0.003256077 -0.001436415 0.185717924 0.029110591 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1166.78136762133 -1166.78144141428 -0.000073792950 -1166.78142896734 0.000012446936 -1166.78144207945 -0.000013112108 -1166.78144265053 -0.000000571077 -1166.78144269315 -0.000000042620 -1166.78144270880 -0.000000015650 -1166.78144271195 -0.000000003150 -1166.78144271195 -0.000000000003 -1166.78144271204 -0.000000000089 -1166.78144271 10 1.161856386023e+03 -5.686094368218e+03 1.883081229522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.304420 -18.794601 -18.775312 -18.774391 -9.966111 -9.949694 -9.946001 -9.940886 -9.940673 -9.932370 -9.932224 -9.911603 -9.899551 -9.895432 -9.895376 -9.889365 -9.883748 -9.878877 -7.895204 -5.914972 -5.913580 -5.912375 -0.988516 -0.910576 -0.888093 -0.813942 -0.785545 -0.739333 -0.706881 -0.676897 -0.659771 -0.646253 -0.623825 -0.603164 -0.580476 -0.545281 -0.533762 -0.501753 -0.488369 -0.470157 -0.460534 -0.449509 -0.447653 -0.433753 -0.416636 -0.411410 -0.405531 -0.401444 -0.394224 -0.383826 -0.361254 -0.356125 -0.350698 -0.342752 -0.342240 -0.331300 -0.327893 -0.316436 -0.304000 -0.299388 -0.289158 -0.280142 -0.270442 -0.263635 -0.258305 -0.255977 -0.252609 -0.248523 -0.247202 -0.243975 -0.225608 -0.112580 -0.080480 -0.065810 -0.029867 0.001809 0.015965 0.067715 0.071270 0.079598 0.094310 0.096950 0.108876 0.119570 0.120072 0.122263 0.130188 0.132631 0.133489 0.139763 0.142257 0.146541 0.150390 0.155528 0.162353 0.163535 0.178027 0.183234 0.185542 0.190147 0.199585 0.205640 0.211581 0.229878 0.232518 0.236850 0.247286 0.259022 0.265907 0.268691 0.284349 0.291679 0.293470 0.297040 0.300026 0.309611 0.310755 0.317428 0.321995 0.329995 0.330487 0.342058 0.352440 0.357133 0.371709 0.376054 0.381145 0.382384 0.392989 0.406515 0.407078 0.413201 0.415244 0.419347 0.425397 0.437567 0.448681 0.457138 0.459990 0.468777 0.476705 0.480144 0.495801 0.499456 0.516541 0.521272 0.538386 0.546305 0.589859 0.596546 0.599022 0.608884 0.638463 0.644718 0.671123 0.682026 0.698907 0.713991 0.717693 0.738396 0.779448 0.788105 0.802082 0.812978 0.840332 0.853709 0.875542 0.876776 0.912357 0.925429 0.939669 0.957503 0.975874 0.979326 0.985744 1.002505 1.019065 1.037343 1.045631 1.055492 1.066297 1.068063 1.080024 1.091006 1.131440 1.154238 1.167966 1.178536 1.195762 1.213219 1.214251 1.247266 1.252738 1.255937 1.320807 1.347008 1.401650 1.426344 1.443126 1.466495 1.507920 1.753711 5.054687 5.125285 5.180021 7.359632 22.268816 22.458124 22.502791 22.546777 22.581404 22.590139 22.609921 22.630835 22.631836 22.660798 22.673322 22.677623 22.686157 22.753774 41.416728 41.425999 41.522053 191.599133 121.098218 29.117882 29.118701 29.118529 15.953153 15.959582 15.956808 15.954479 15.954746 15.954906 15.955115 15.955946 15.959066 15.956944 15.957892 15.957178 15.958289 15.957973 18.407575 17.469929 17.475848 17.476764 2.567861 2.640573 2.866403 1.534297 1.360409 1.693850 1.624189 1.883988 1.486735 1.488265 1.667911 2.009845 1.465003 1.585046 1.527606 1.408844 1.469708 1.722482 1.364808 1.229129 1.367323 1.567489 1.081345 1.465110 1.189972 2.372777 0.931294 1.407926 1.182519 1.298211 1.143820 1.399090 1.228741 1.639114 1.350232 1.380047 1.405326 1.253905 1.336339 1.364551 1.596800 1.452052 2.084139 1.316364 1.683446 1.945165 1.917211 2.128108 2.167305 3.288326 2.140345 1.391858 2.647584 2.770732 2.920574 1.599313 1.732946 1.127183 1.200126 1.222186 1.235852 1.162516 1.492397 1.137506 1.220680 1.100353 1.312812 1.250171 1.262505 1.357643 1.150124 1.329467 1.374443 1.071323 1.320486 0.841021 1.384436 1.365708 1.246724 1.520839 1.355425 1.408387 1.506827 1.326932 1.091490 1.162424 1.682677 1.415798 1.678469 1.325185 1.604459 1.363960 1.479505 1.357835 1.436623 1.401707 1.937729 1.503631 1.320961 1.742272 2.272047 1.656659 1.686424 1.647506 1.636060 2.054335 2.177078 1.700050 1.745443 1.708506 1.915094 2.061381 1.885098 2.488531 2.462977 2.734585 2.296510 2.324417 1.780167 2.008676 2.424144 2.057017 2.063791 1.945966 1.803188 1.831260 2.732421 2.249830 3.454825 2.370658 1.598084 1.917388 1.863982 2.325258 2.513529 2.457831 2.244030 2.543879 2.588522 2.641872 2.563783 2.747756 2.758685 2.579085 2.786613 3.114492 3.027313 2.959764 3.013290 2.987186 3.139519 3.172880 2.892321 3.085882 3.027115 3.167532 3.131076 2.984737 2.718921 2.717565 2.791144 2.929880 2.802267 2.585818 2.772491 2.758027 2.795418 2.709096 2.836704 2.712035 2.712804 2.705872 2.728469 3.305336 4.452386 2.984628 3.022390 3.366457 4.372823 5.055791 13.844509 13.877113 13.814972 29.745054 57.407924 57.419968 57.411244 57.407825 57.413431 57.404065 57.414538 57.411418 57.385990 57.385968 57.385879 57.376806 57.369336 57.383278 105.855553 105.854281 105.843257 495.370549 1.161856386023D+03 PT2510S 2018-04-13T19:54:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.115187 -0.487476 -0.528944 -0.549910 -0.186084 -0.129416 -0.503825 -0.059132 -0.509123 -0.454608 -0.475577 -0.062895 -0.239192 -0.231143 -0.373911 -0.373300 0.486259 -0.814861 0.268499 0.235970 0.228449 0.226891 0.282525 0.229253 0.236560 0.228755 0.243986 0.207975 0.228246 0.273785 0.274603 0.250186 0.250328 0.232832 0.246023 0.233086 0.00000 -9.94969 -9.94600 -9.94089 -9.94067 -9.93237 -9.93222 -9.91160 -9.89955 -9.89543 -9.89538 -9.88936 -9.88375 -9.87888 -7.89520 -5.91497 -5.91358 -5.91238 -0.98852 -0.91058 -0.88809 -0.81394 -0.78555 -0.73933 -0.70688 -0.67690 -0.65977 -0.64625 -0.62383 -0.60316 -0.58048 -0.54528 -0.53376 -0.50175 -0.48837 -0.47016 -0.46053 -0.44951 -0.44765 -0.43375 -0.41664 -0.41141 -0.40553 -0.40144 -0.39422 -0.38383 -0.36125 -0.35612 -0.35070 -0.34275 -0.34224 -0.33130 -0.32789 -0.31644 -0.30400 -0.29939 -0.28916 -0.28014 -0.27044 -0.26364 -0.25830 -0.25598 -0.25261 -0.24852 -0.24720 -0.24397 -0.22561 -0.11258 -0.08048 -0.06581 -0.02987 0.00181 0.01596 0.06772 0.07127 0.07960 0.09431 0.09695 0.10888 0.11957 0.12007 0.12226 0.13019 0.13263 0.13349 0.13976 0.14226 0.14654 0.15039 0.15553 0.16235 0.16353 0.17803 0.18323 0.18554 0.19015 0.19958 0.20564 0.21158 0.22988 0.23252 0.23685 0.24729 0.25902 0.26591 0.26869 0.28435 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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 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74108 1.22730 0.97859 1.00424 1.15827 0.56741 1.79758 1.79601 1.79595 0.20977 0.20863 0.20884 0.69748 0.69190 0.68802 0.55355 0.34052 0.36728 1.13272 0.85897 0.96779 0.96771 1.02510 1.12811 1.14711 0.31669 0.43797 0.44247 1.13288 0.85887 0.98262 1.01547 1.21572 1.18264 0.85833 0.48759 0.47161 0.29884 1.13287 0.85888 0.98166 1.01733 1.21897 0.83755 1.20085 0.49682 0.29174 0.48265 1.17437 0.81410 0.72700 0.57887 0.83481 0.88929 0.88268 0.03673 0.11311 0.13052 1.17439 0.81414 0.72687 0.56755 0.86369 0.85122 0.88053 0.11219 0.02022 0.11029 1.17434 0.81418 0.72314 0.64066 0.88326 0.88807 0.87431 0.14635 0.17714 0.17276 1.17451 0.81400 0.74377 0.59310 0.71670 0.92293 0.88291 -0.02104 0.17744 0.06604 1.17432 0.81416 0.72592 0.65061 0.87236 0.90185 0.87626 0.12400 0.19276 0.17998 1.17431 0.81424 0.72287 0.63437 0.92991 0.83800 0.88421 0.20844 0.07886 0.16005 1.17433 0.81424 0.72369 0.63374 0.90723 0.88341 0.85334 0.21993 0.14538 0.10746 1.17444 0.81391 0.75211 0.57581 0.78382 0.89822 0.89538 -0.00069 0.06261 0.06855 1.17439 0.81405 0.75663 0.53903 0.88821 0.88647 0.83773 0.05134 0.19395 0.09784 1.17439 0.81405 0.75657 0.54153 0.89221 0.84939 0.87068 0.06543 0.08463 0.19643 1.17440 0.81406 0.75382 0.54978 0.88349 0.86120 0.86452 0.11326 0.12536 0.21992 1.17440 0.81406 0.75376 0.55006 0.88114 0.87760 0.85042 0.10101 0.21747 0.14008 1.17447 0.81405 0.76354 0.38601 0.87535 0.84786 0.83476 -0.05441 -0.06093 -0.03277 1.17419 0.81433 0.72351 0.73351 0.87958 0.92753 0.92824 0.15480 0.23070 0.23153 0.51692 0.22123 0.51862 0.24776 0.51488 0.26074 0.51440 0.25961 0.51534 0.20133 0.51058 0.26048 0.51539 0.24665 0.51580 0.26146 0.51259 0.25448 0.51556 0.27822 0.51637 0.26047 0.50739 0.21176 0.50704 0.20915 0.51417 0.24083 0.51414 0.24051 0.50921 0.25987 0.50525 0.24991 0.50918 0.25968 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 S O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.967558 -0.424630 -0.504575 -0.519302 -0.181478 -0.121076 -0.494195 -0.070356 -0.512234 -0.445241 -0.462733 -0.024136 -0.239637 -0.245319 -0.359827 -0.360000 0.452069 -0.797917 0.261847 0.233616 0.224383 0.225992 0.283328 0.228941 0.237957 0.222748 0.232929 0.206224 0.223162 0.280849 0.283810 0.245008 0.245350 0.230914 0.244835 0.231138 0.00000 1.12969253e+00 9.96903168e-01 1.26535251e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8714 2.5339 3.2162 5.0009 -84.7533 -119.1105 -119.1944 4.4162 1.6036 -7.0189 22.9328 -11.4244 -11.5083 4.4162 1.6036 -7.0189 88.7840 25.2549 67.0746 11.8700 20.5681 33.0879 6.7050 2.5646 18.8722 -9.8249 -6267.7918 -998.5652 -939.1817 115.7756 80.5488 40.3573 -75.7576 -33.6588 -69.9979 -1262.7676 -1250.5167 -293.1423 -56.0939 -22.9684 1.7038 0 -1166.7814427 6.435E-9 7.166E-5 17.0499405,-8.4937682,-8.5561723,3.2833338,1.1922415,-5.2183809 C01 [X(C14H18O3S1)] 1.1296925 0.9969032 1.2653525 @ -0.000127898 -0.000385839 -0.000253411 -0.000095581 0.000099867 0.000021732 0.000012390 -0.000097118 0.000260851 0.000010717 0.000302849 -0.000176645 0.000034852 0.000015954 0.000020816 0.000004056 0.000007676 -0.000039902 -0.000024106 -0.000054531 0.000040164 0.000004439 0.000028618 -0.000048103 -0.000010369 -0.000021306 0.000118827 0.000019889 -0.000038428 -0.000061094 0.000005339 0.000041206 0.000052580 0.000066846 0.000077975 0.000085162 0.000061972 0.000066717 0.000045044 0.000095501 0.000005453 -0.000015104 -0.000054846 -0.000022606 -0.000031823 -0.000042260 -0.000043304 0.000019906 0.000016643 0.000003555 -0.000030253 0.000077086 0.000044571 0.000040786 -0.000003704 0.000000454 -0.000005828 0.000000801 -0.000001007 -0.000000257 0.000001375 0.000016084 -0.000004286 0.000018265 0.000015492 0.000012886 -0.000016720 -0.000021873 -0.000005972 -0.000018866 0.000015872 -0.000020207 0.000019113 0.000013855 -0.000009821 0.000009999 0.000015803 0.000028016 0.000036090 0.000007368 0.000021957 -0.000006592 -0.000007597 -0.000018770 0.000002846 -0.000009799 -0.000010683 -0.000001490 -0.000007377 0.000004202 -0.000025407 -0.000008442 -0.000000683 -0.000002661 -0.000010686 0.000005345 -0.000004957 0.000003206 -0.000010889 -0.000019936 -0.000011799 -0.000016097 -0.000029165 -0.000014906 -0.000001658 -0.000013661 -0.000025955 -0.000016791 248.21299999999985 AuxInfo=1/0/N:18,15,16,11,10,13,14,7,9,17,6,5,12,8,3,4,2,1/E:(2,3)(6,7)(15,16)/CRV:2.3,3.3,6.3,7.3,10.3,13.3,15.1,16.1/rA:36SOO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s2s5;s6s8;s5;s6s10;s1;s12;s12;s13;s14;s15s16;s17;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000289150 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.21299999999985 0 1 AuxInfo=1/0/N:18,15,16,11,10,13,14,7,9,17,6,5,12,8,3,4,2,1/E:(2,3)(6,7)(15,16)/CRV:2.3,3.3,6.3,7.3,10.3,13.3,15.1,16.1/rA:36SOO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s2s5;s6s8;s5;s6s10;s1;s12;s12;s13;s14;s15s16;s17;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12637.inp" -scrdir="/scratch/" chk=000289150-Freq.chk nprocshared=4 mem=3GB #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 000289150 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000439 0.000122 0.087136 0.028576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.006614e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1474.3752739553 224 516 224 71 71 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 36 36 36 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 0 248.21299999999985 AuxInfo=1/0/N:18,15,16,11,10,13,14,7,9,17,6,5,12,8,3,4,2,1/E:(2,3)(6,7)(15,16)/CRV:2.3,3.3,6.3,7.3,10.3,13.3,15.1,16.1/rA:36SOO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s2s5;s6s8;s5;s6s10;s1;s12;s12;s13;s14;s15s16;s17;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.876332 0.000000 1.622332 2.865148 0.000000 1.625297 2.831185 2.818123 0.000000 3.480333 2.571911 3.621780 3.910996 0.000000 5.108909 3.491340 5.548727 5.580754 2.287792 0.000000 4.898444 3.725300 5.178357 5.091414 1.559428 1.559145 0.000000 2.814190 1.481058 3.630227 3.155085 1.557455 2.443282 2.383233 0.000000 4.177341 2.439617 5.018874 4.569553 2.463294 1.557474 2.409865 1.571062 0.000000 3.989386 2.940369 3.741004 4.911290 1.554954 2.454745 2.418747 2.541971 2.979948 0.000000 5.056658 3.536581 5.115662 5.921419 2.454303 1.558454 2.418675 2.986652 2.528641 1.574172 0.000000 1.871616 2.803202 2.856701 2.869976 5.088804 6.288987 6.427912 4.145433 5.136063 5.320487 6.143809 0.000000 2.819346 3.532672 4.101910 3.154096 5.910414 6.901367 7.088858 4.714831 5.549785 6.350472 7.008647 1.403529 0.000000 2.819897 3.573455 3.132227 4.108705 5.751603 6.893407 7.151116 5.016835 5.898295 5.616234 6.443193 1.403262 2.474924 0.000000 4.130019 4.718352 5.235309 4.545262 7.199514 8.021284 8.358424 5.979432 6.641783 7.493572 8.051514 2.407264 1.411553 2.836439 0.000000 4.130718 4.748202 4.525886 5.245415 7.071171 8.013893 8.410369 6.217182 6.931482 6.889773 7.569831 2.407246 2.836154 1.412093 2.445059 0.000000 4.668896 5.242082 5.428084 5.443280 7.723108 8.538104 8.966872 6.647316 7.276296 7.746454 8.318000 2.797312 2.467893 2.468095 1.420861 1.420388 0.000000 6.185932 6.691208 6.894245 6.909385 9.198635 9.888306 10.408168 8.093534 8.609007 9.159571 9.645143 4.314448 3.856145 3.856687 2.552573 2.552627 1.517312 0.000000 3.350650 3.061326 3.251870 3.572149 1.101582 3.341274 2.276149 2.236245 3.451082 2.244898 3.448072 5.149072 6.009047 5.845985 7.356452 7.225640 7.903549 9.411171 0.000000 6.152943 4.472674 6.647481 6.552517 3.341133 1.102483 2.273916 3.429453 2.238444 3.448122 2.246696 7.248139 7.767003 7.853874 8.831503 8.906333 9.367938 10.663580 4.348813 0.000000 5.172416 4.115998 5.665016 5.021845 2.244198 2.239403 1.105871 2.642229 2.678511 3.434948 3.433737 6.719494 7.200345 7.613590 8.502512 8.850801 9.264694 10.705876 2.698969 2.690919 0.000000 5.703036 4.650320 5.724628 5.939056 2.230844 2.241970 1.104357 3.400987 3.427143 2.691031 2.695350 7.298878 8.057369 7.925125 9.332831 9.220056 9.873557 11.322529 2.686178 2.699022 1.798753 0.000000 2.889497 2.109333 3.935452 2.621075 2.206918 3.197222 2.817808 1.106958 2.237008 3.508229 4.002095 4.275417 4.604575 5.370283 5.936455 6.541062 6.800698 8.249911 2.494869 4.053172 2.640224 3.844772 0.000000 4.274221 2.406695 5.144716 4.926831 3.206630 2.228063 3.374647 2.217539 1.104104 3.304070 2.698337 4.855846 5.256235 5.460159 6.181521 6.352813 6.689835 7.938767 4.205745 2.758806 3.767818 4.308229 2.984964 0.000000 4.752209 3.159730 5.792606 4.818746 3.234058 2.222837 2.878667 2.215813 1.104528 4.007032 3.505215 5.643154 5.808060 6.559623 6.879947 7.517068 7.675627 8.965095 4.096557 2.514788 2.722274 3.911757 2.377386 1.787522 0.000000 4.691974 3.934934 4.106305 5.574226 2.192650 3.207183 2.858380 3.500231 3.994724 1.104529 2.230313 6.109923 7.224734 6.307420 8.378556 7.611458 8.566928 9.981606 2.495188 4.076237 3.891107 2.703121 4.349777 4.379594 4.970104 0.000000 3.415347 2.530956 3.046299 4.630838 2.210482 3.232660 3.382918 2.732904 3.340174 1.101959 2.245615 4.525651 5.668078 4.642416 6.725772 5.897856 6.842608 8.232953 2.722695 4.241534 4.310572 3.774226 3.727079 3.377396 4.414197 1.781714 0.000000 5.148010 3.511220 5.290893 6.187241 3.231694 2.218384 3.386224 3.354427 2.707200 2.240748 1.105023 5.912965 6.753872 6.069434 7.649966 7.059647 7.802029 9.040740 4.239026 2.733645 4.313065 3.782936 4.428201 2.407093 3.700020 2.991715 2.422983 0.000000 6.052739 4.619283 5.939433 6.904817 3.208449 2.207564 2.866803 4.000813 3.497108 2.228783 1.105580 7.183627 8.093740 7.404965 9.127714 8.529822 9.340491 10.648544 4.077732 2.509913 3.898817 2.718314 4.958777 3.700542 4.364894 2.382066 2.991459 1.783621 0.000000 2.930550 3.576504 4.415242 2.706019 5.761623 6.736086 6.813728 4.478149 5.325103 6.453316 7.077081 2.175739 1.094475 3.457775 2.195122 3.930353 3.467916 4.745992 5.824839 7.560702 6.761083 7.822694 4.127762 5.193312 5.402585 7.348055 5.932645 6.939366 8.172895 0.000000 2.930663 3.646675 2.677393 4.414969 5.471603 6.721644 6.926689 5.021155 5.946672 5.119642 6.060153 2.174942 3.457429 1.094447 3.930577 2.196323 3.468425 4.747171 5.525062 7.716672 7.513844 7.581340 5.517930 5.550649 6.746228 5.673480 4.076900 5.722052 6.931600 4.346465 0.000000 4.988246 5.499017 6.206035 5.140598 7.961502 8.668853 9.022484 6.644635 7.212786 8.364858 8.839846 3.403180 2.168956 3.932305 1.095865 3.439130 2.180673 2.756269 8.131963 9.413118 9.062818 10.039683 6.482449 6.765013 7.301068 9.287621 7.661280 8.438585 9.931190 2.523681 5.026414 0.000000 4.989028 5.544117 5.118880 6.213603 7.753934 8.656218 9.107455 7.021411 7.681616 7.384203 8.047323 3.402988 3.931983 2.169185 3.439235 1.095830 2.180316 2.756710 7.920379 9.537133 9.636934 9.852273 7.444944 7.040982 8.342888 8.028024 6.333359 7.467703 8.936049 5.026160 2.525001 4.346354 0.000000 6.678924 7.025667 7.578056 7.255835 9.583952 10.103601 10.689963 8.356247 8.743458 9.631831 9.994701 4.836264 4.109025 4.616551 2.717469 3.428349 2.180149 1.103648 9.858268 10.805735 10.911353 11.656672 8.447972 8.050715 8.978621 10.523177 8.769856 9.368681 11.021215 4.832149 5.579621 2.512860 3.752667 0.000000 6.643037 7.395451 7.252107 7.262108 9.842886 10.710000 11.117870 8.789706 9.436766 9.852644 10.460151 4.807711 4.344200 4.344937 3.076391 3.077337 2.172118 1.107248 9.949154 11.532051 11.392515 12.016414 8.877591 8.835842 9.792875 10.621542 8.910447 9.913885 11.464327 5.188503 5.189844 3.183903 3.186016 1.780321 0.000000 6.679871 7.041432 7.236842 7.593771 9.514867 10.100658 10.720853 8.483224 8.907654 9.297546 9.716978 4.836866 4.616569 4.110207 3.428990 2.717775 2.180391 1.103672 9.788127 10.851975 11.113073 11.592012 8.769258 8.149068 9.345898 10.089182 8.323964 9.025010 10.666706 5.579027 4.834282 3.753016 2.513130 1.787403 1.780314 0.000000 C14H18O3S 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 0 248.21299999999985 AuxInfo=1/0/N:18,15,16,11,10,13,14,7,9,17,6,5,12,8,3,4,2,1/E:(2,3)(6,7)(15,16)/CRV:2.3,3.3,6.3,7.3,10.3,13.3,15.1,16.1/rA:36SOO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s2s5;s6s8;s5;s6s10;s1;s12;s12;s13;s14;s15s16;s17;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8418928 0.1839160 0.1778110 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= 11026 NPrTT= 55046 LenC2= 9624 LenP2D= 30347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.55D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1166.09311173823 -1165.80580262682 0.287309111413 -1165.98238937698 -0.176586750157 -1165.64323407903 0.339155297947 -1166.69229948603 -1.049065407000 -1166.55155801035 0.140741475676 -1166.74327893663 -0.191720926277 -1166.77822783466 -0.034948898027 -1166.78101331947 -0.002785484809 -1166.78146141126 -0.000448091790 -1166.78148277705 -0.000021365789 -1166.78148697176 -0.000004194710 -1166.78141172097 0.000075250785 -1166.78141154665 0.000000174323 -1166.78141165988 -0.000000113228 -1166.78141225897 -0.000000599092 -1166.78141230902 -0.000000050047 -1166.78141231881 -0.000000009795 -1166.78141231952 -0.000000000709 -1166.78141231958 -0.000000000061 -1166.78141231960 -0.000000000021 -1166.78141232 21 1.161856476938e+03 -5.686094059378e+03 1.883080896165e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 402653184 MDV= 84948375 LenX= 84948375 LenY= 84897758 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238481. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.54D+02 8.65D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 2.92D+02 3.94D+00. 108 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 8.48D-01 2.32D-01. 108 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 3.67D-04 1.94D-03. 69 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 2.91D-08 1.60D-05. 7 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 4.03D-12 1.96D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.06D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 511 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.698 -15.685 143.756 1.240 -3.901 165.966 363.336 -31.454 300.329 0.353 -12.951 390.360 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2394.700S 2018-04-13T20:04:20.000+02:00 -88.30444 -18.79460 -18.77532 -18.77443 -9.96611 -9.94970 -9.94600 -9.94088 -9.94067 -9.93237 -9.93222 -9.91160 -9.89955 -9.89542 -9.89537 -9.88936 -9.88374 -9.87887 -7.89522 -5.91499 -5.91359 -5.91239 -0.98852 -0.91058 -0.88810 -0.81393 -0.78554 -0.73934 -0.70689 -0.67690 -0.65977 -0.64625 -0.62383 -0.60317 -0.58048 -0.54528 -0.53376 -0.50175 -0.48836 -0.47016 -0.46053 -0.44951 -0.44766 -0.43375 -0.41662 -0.41141 -0.40554 -0.40145 -0.39423 -0.38382 -0.36126 -0.35613 -0.35070 -0.34275 -0.34224 -0.33130 -0.32789 -0.31644 -0.30400 -0.29938 -0.28916 -0.28014 -0.27044 -0.26364 -0.25832 -0.25598 -0.25261 -0.24853 -0.24722 -0.24399 -0.22561 -0.11258 -0.08049 -0.06581 -0.02987 0.00180 0.01594 0.06772 0.07126 0.07960 0.09432 0.09696 0.10888 0.11957 0.12008 0.12227 0.13020 0.13262 0.13349 0.13977 0.14225 0.14654 0.15039 0.15553 0.16235 0.16353 0.17804 0.18323 0.18556 0.19016 0.19958 0.20565 0.21158 0.22986 0.23252 0.23685 0.24728 0.25903 0.26591 0.26864 0.28435 0.29167 0.29347 0.29704 0.30002 0.30962 0.31077 0.31744 0.32199 0.32997 0.33047 0.34204 0.35242 0.35710 0.37173 0.37610 0.38119 0.38242 0.39299 0.40652 0.40707 0.41320 0.41525 0.41935 0.42542 0.43759 0.44866 0.45714 0.45999 0.46879 0.47669 0.48014 0.49580 0.49946 0.51653 0.52128 0.53838 0.54630 0.58987 0.59654 0.59901 0.60888 0.63846 0.64472 0.67113 0.68201 0.69893 0.71398 0.71771 0.73840 0.77951 0.78813 0.80210 0.81300 0.84032 0.85366 0.87555 0.87678 0.91236 0.92545 0.93967 0.95751 0.97587 0.97929 0.98574 1.00250 1.01906 1.03734 1.04564 1.05551 1.06630 1.06806 1.08003 1.09100 1.13146 1.15424 1.16797 1.17853 1.19575 1.21323 1.21424 1.24727 1.25274 1.25594 1.32080 1.34701 1.40163 1.42633 1.44314 1.46649 1.50791 1.75370 5.05467 5.12525 5.18003 7.35961 22.26882 22.45813 22.50279 22.54678 22.58140 22.59014 22.60992 22.63084 22.63184 22.66080 22.67332 22.67763 22.68616 22.75377 41.41671 41.42597 41.52205 191.59912 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 S O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.967407 -0.424645 -0.504426 -0.519321 -0.181586 -0.121171 -0.493932 -0.070191 -0.512074 -0.445344 -0.462593 -0.023886 -0.239900 -0.245461 -0.359760 -0.360054 0.452118 -0.797894 0.261856 0.233597 0.224335 0.225905 0.283289 0.228890 0.237893 0.222767 0.232941 0.206184 0.223106 0.280915 0.283821 0.245015 0.245352 0.230903 0.244818 0.231121 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 S O O O C C C C C C C C C C C C C C 0.967407 -0.424645 -0.504426 -0.519321 0.080270 0.112427 -0.043691 0.213098 -0.045291 0.010364 -0.033303 -0.023886 0.041015 0.038360 -0.114744 -0.114701 0.452118 -0.091052 0.00000 1.14523609e+00 -1.54344134e+00 -4.21802191e-01 2.47697999e+02 -1.56851608e+01 1.43755516e+02 1.24014432e+00 -3.90050296e+00 1.65966137e+02 -30.8094 -9.9167 -7.5499 -0.0022 -0.0022 -0.0015 8.9485 12.5587 30.0661 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -30.5647 10.5964 29.9362 35.7764 47.8149 89.0612 122.0046 132.5756 140.2071 207.1053 227.9491 258.2756 274.1422 295.4385 321.8228 366.6102 384.8300 392.4766 407.3942 421.3102 442.2797 487.9650 515.4165 535.7922 570.5013 596.4675 621.3305 704.4180 731.0222 755.4765 778.4159 799.8617 804.8615 822.3563 828.3497 832.7766 848.3449 880.0695 916.1151 925.4005 943.7495 949.4678 951.6655 962.5487 965.1609 978.7937 982.2507 991.2686 994.3653 1015.0332 1048.9174 1052.6920 1055.1705 1079.6345 1111.3234 1116.6327 1119.5536 1139.3352 1173.7934 1185.0720 1201.9237 1218.9541 1233.7905 1245.5407 1260.4254 1271.5526 1288.4411 1296.1831 1297.3313 1305.0675 1321.8574 1335.4540 1382.3661 1392.5428 1398.9951 1460.2961 1467.1902 1468.3676 1470.5990 1473.0260 1474.0301 1490.3329 1595.3144 1596.0519 2981.6668 2997.7284 3001.6188 3004.1595 3015.7376 3020.9488 3055.3977 3061.8339 3064.3754 3073.3557 3077.5613 3079.4360 3092.8693 3093.7210 3138.0353 3139.6781 3164.5034 3167.3705 1.0209 3.9454 3.6719 4.6053 5.3692 3.6561 5.3894 4.8309 5.9528 5.0504 7.9173 2.9140 4.0952 4.8551 4.4395 2.6260 3.6222 4.7665 2.8597 2.1497 4.2424 3.7900 3.7360 5.2263 5.8695 6.4009 6.9589 3.3185 3.7411 2.6766 4.9247 1.4764 3.2708 3.0870 1.8900 2.6737 1.2452 2.5535 2.9881 2.5510 1.7304 7.2931 2.1274 1.3043 1.8354 1.9225 1.3991 1.4164 5.3822 2.3937 1.5976 1.5938 2.4539 1.6255 1.0958 1.1437 1.2840 1.6656 1.4914 1.1404 1.3684 3.0332 1.3839 1.5962 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