Gaussian 09 GINC-KIMIK2034 CBGUSER 000224099 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.2777999999998 0 1 AuxInfo=1/0/N:23,21,22,15,16,19,20,11,12,14,9,10,18,13,5,4,7,6,8,17,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:35SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s1s10;s9s13;s11;s12s15;s1s3;s17;s18;s18;s19;s20;s21s22;s9;s10;s11;s12;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13648.inp" -scrdir="/scratch/" chk=000224099.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 000224099 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 13 17 8 17 5 6 9 7 11 8 10 8 12 14 24 13 25 15 26 16 27 14 28 16 29 30 18 19 20 21 31 22 32 23 33 23 34 35 1.7588 1.809 1.2026 1.1959 1.4788 1.4315 1.3821 1.4301 1.3821 1.5073 1.3784 1.5052 1.3794 1.413 1.0879 1.4133 1.0931 1.4129 1.0872 1.4129 1.0907 1.3886 1.095 1.3909 1.0907 1.0894 1.4779 1.4052 1.4021 1.3959 1.0916 1.3983 1.0921 1.3998 1.0895 1.3983 1.0896 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 6 4 4 7 4 4 8 5 5 8 2 2 6 4 4 14 6 6 13 5 5 15 7 7 16 1 1 10 9 9 13 11 11 16 12 12 15 1 1 3 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 6 9 9 7 11 11 8 10 10 8 12 12 6 7 7 14 24 24 13 25 25 15 26 26 16 27 27 10 14 14 13 28 28 16 29 29 15 30 30 3 18 18 19 20 20 21 31 31 22 32 32 23 33 33 23 34 34 22 35 35 107.4652 108.3863 131.0169 120.5965 108.4392 131.0028 120.558 109.2702 121.3465 129.3825 109.3616 121.1243 129.5142 127.5935 127.8637 104.5427 118.4357 121.5647 119.9996 117.2433 120.9587 121.798 118.1488 121.5205 120.3307 118.1896 121.0321 120.7783 115.0568 122.7577 122.1463 120.2278 118.8908 120.8737 121.2286 118.8874 119.884 120.7508 119.1491 120.1001 122.7638 108.4826 128.7462 118.3228 121.3133 120.3632 119.7058 119.9177 120.3764 119.5096 120.8371 119.6506 120.026 119.919 120.0548 120.2165 119.7589 120.0246 120.1753 119.8824 119.9422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 8 8 5 5 12 12 5 5 8 8 4 4 24 24 6 6 25 25 5 5 26 26 7 7 27 27 1 1 10 10 11 11 29 29 1 1 3 3 17 17 20 20 17 17 19 19 18 18 31 31 18 18 32 32 19 19 33 33 20 20 34 34 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 13 13 17 17 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 14 3 18 7 11 7 11 8 10 8 10 14 24 14 24 8 12 8 12 15 26 15 26 2 7 2 7 13 25 13 25 2 6 2 6 16 27 16 27 13 28 13 28 1 14 1 14 16 29 16 29 15 30 15 30 9 28 9 28 12 30 12 30 19 20 19 20 21 31 21 31 22 32 22 32 23 33 23 33 23 34 23 34 22 35 22 35 21 35 21 35 147.6903 -34.545 3.062 -176.0327 0.0134 -179.9524 179.8408 -0.1251 -0.0229 179.692 -179.8716 -0.1567 179.8589 -0.1974 -0.3315 179.6123 0.0014 -179.9697 179.9715 0.0004 179.9699 0.0051 0.0075 -179.9572 -179.8923 0.0231 0.4227 -179.662 0.6291 -179.2813 -179.7191 0.3705 179.9004 -0.0147 -0.1317 179.9533 -0.0112 179.9813 -179.9759 0.0166 0.3233 179.3208 -179.6214 -0.6239 177.1382 -0.6416 -2.9522 179.268 -0.0045 -179.9907 179.9607 -0.0255 0.0142 179.9989 -179.9783 0.0064 -177.4383 3.5843 0.17 -178.8074 -0.0065 -179.9911 179.9796 -0.005 132.7287 -47.5614 -46.2952 133.4147 -179.603 0.4941 0.6843 -179.2186 179.8803 -0.7231 -0.4158 178.9809 -0.4137 179.7218 179.4888 -0.3758 -0.1222 179.9758 -179.5261 0.5719 -0.121 179.9927 179.7434 -0.1429 0.3915 -179.7223 -179.7068 0.1795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 210 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 35 35 35 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= 13861 NPrTT= 71394 LenC2= 10919 LenP2D= 34392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.12D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00642 0.00888 0.01363 0.01446 0.01604 0.01681 0.01718 0.01782 0.01796 0.01967 0.02004 0.02008 0.02050 0.02064 0.02072 0.02075 0.02077 0.02102 0.02106 0.02108 0.02117 0.02123 0.02130 0.02134 0.02147 0.02186 0.02207 0.02212 0.02217 0.04442 0.06456 0.14773 0.15730 0.15939 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16010 0.16037 0.16129 0.19279 0.21647 0.21996 0.22009 0.22068 0.22636 0.22721 0.23493 0.24110 0.24526 0.24749 0.25000 0.25004 0.25049 0.25127 0.25709 0.26057 0.27983 0.30480 0.30921 0.33831 0.34129 0.34472 0.34613 0.34643 0.34730 0.34745 0.34794 0.34860 0.34871 0.34898 0.35063 0.35165 0.35603 0.36289 0.37686 0.40082 0.41053 0.41128 0.41550 0.41905 0.42829 0.43271 0.45352 0.45613 0.45839 0.45882 0.46736 0.46794 0.47339 0.47435 0.48678 0.50409 0.85574 1.06678 RFO step: Lambda=-5.25675795D-08. 1 2 3 0.00229019 0.00000236 0.00000000 0.00000116 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 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 3.47114 3.58754 2.38394 2.36115 2.81118 2.69719 2.65590 2.69854 2.65606 2.84728 2.64790 2.84517 2.65072 2.68151 2.06918 2.68118 2.06831 2.68571 2.07008 2.68193 2.06920 2.67610 2.06539 2.67648 2.07072 2.06951 2.82049 2.68922 2.68408 2.66201 2.06886 2.66456 2.06951 2.67507 2.06962 2.67409 2.06923 2.07037 1.77035 1.89261 2.29923 2.09135 1.89266 2.29514 2.09539 1.90296 2.12766 2.25255 1.90292 2.12413 2.25613 2.22369 2.22587 1.83363 2.07483 2.12183 2.08651 2.05750 2.10610 2.11957 2.06752 2.11943 2.09623 2.06385 2.09926 2.12008 2.05735 2.11549 2.10938 2.10555 2.09111 2.08651 2.11559 2.08404 2.08355 2.09989 2.09502 2.08827 2.12356 1.98947 2.16994 2.04630 2.15063 2.08625 2.09766 2.07022 2.11531 2.09535 2.10146 2.08634 2.09528 2.09241 2.09550 2.09782 2.09054 2.09481 2.09401 2.09516 2.09401 2.21942 -0.96886 0.11197 -3.05095 0.00047 -3.14012 3.14129 0.00070 -0.00057 3.13470 -3.14150 -0.00623 3.13596 -0.00091 -0.00648 3.13983 -0.00018 -3.14053 3.14055 0.00020 3.14069 0.00002 0.00019 -3.14047 -3.13999 0.00045 0.00852 -3.13423 0.01272 -3.12431 -3.13657 0.00959 3.14028 -0.00016 -0.00268 3.14007 -0.00058 3.14065 -3.14065 0.00058 0.01235 -3.13639 -3.13386 0.00059 3.08837 -0.00671 -0.05783 3.13028 -0.00019 -3.14148 3.14048 -0.00081 0.00057 -3.14138 -3.14065 0.00058 -3.09928 0.04944 -0.00576 -3.14023 -0.00019 -3.14142 3.14110 -0.00013 -3.05352 0.08914 0.06609 -3.07444 3.13879 -0.00338 -0.00383 3.13719 -3.13725 0.01371 0.00543 -3.12679 -0.00022 -3.14145 -3.14123 0.00073 -0.00300 -3.14023 3.12931 -0.00792 0.00270 3.14151 -3.13926 -0.00045 -0.00109 -3.13990 3.13614 -0.00267 -0.00001 -0.00008 0.00002 0.00006 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00028 0.00008 0.00000 0.00001 0.00007 -0.00003 0.00004 0.00000 -0.00006 0.00001 -0.00009 0.00002 0.00007 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00007 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00007 0.00001 0.00000 -0.00006 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00033 -0.00003 0.00006 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00004 0.00004 -0.00001 -0.00003 -0.00005 -0.00008 0.00014 0.00000 -0.00003 0.00003 0.00001 -0.00009 0.00008 -0.00031 0.00020 0.00010 -0.00007 -0.00004 0.00011 0.00001 0.00004 -0.00005 -0.00001 0.00006 -0.00005 0.00003 -0.00003 0.00000 -0.00004 0.00007 -0.00004 0.00001 -0.00001 0.00000 0.00003 -0.00014 0.00010 -0.00001 0.00004 -0.00003 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00201 0.00179 0.00002 -0.00011 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 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0.00002 -0.00004 0.00002 0.00002 -0.00007 0.00005 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00306 0.00275 -0.00040 -0.00005 0.00003 0.00003 -0.00001 -0.00001 -0.00009 -0.00002 -0.00006 0.00001 -0.00004 -0.00003 -0.00008 -0.00007 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00003 0.00000 0.00003 -0.00013 0.00011 -0.00020 0.00004 0.00003 0.00010 0.00011 0.00018 0.00015 -0.00009 0.00021 -0.00002 0.00004 0.00002 -0.00004 -0.00006 0.00011 -0.00005 0.00010 -0.00006 -0.00030 0.00000 -0.00038 -0.00007 0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00027 0.00043 -0.00007 0.00009 0.00000 -0.00001 0.00001 0.00000 0.00017 -0.00005 0.00054 0.00033 0.00019 -0.00008 0.00040 0.00012 -0.00028 -0.00032 -0.00050 -0.00054 -0.00009 -0.00007 0.00019 0.00021 0.00028 0.00024 0.00033 0.00029 -0.00013 -0.00007 -0.00014 -0.00009 0.00003 -0.00003 0.00007 0.00002 3.47124 3.58694 2.38401 2.36121 2.81119 2.69723 2.65585 2.69857 2.65606 2.84722 2.64789 2.84508 2.65073 2.68159 2.06919 2.68123 2.06830 2.68570 2.07008 2.68189 2.06921 2.67600 2.06535 2.67649 2.07072 2.06951 2.82044 2.68923 2.68410 2.66200 2.06887 2.66450 2.06953 2.67505 2.06961 2.67414 2.06922 2.07037 1.77081 1.89258 2.29929 2.09132 1.89266 2.29514 2.09538 1.90296 2.12765 2.25255 1.90292 2.12412 2.25614 2.22364 2.22588 1.83366 2.07491 2.12184 2.08643 2.05746 2.10604 2.11968 2.06752 2.11942 2.09624 2.06386 2.09918 2.12014 2.05679 2.11594 2.10948 2.10544 2.09103 2.08669 2.11560 2.08407 2.08352 2.09988 2.09506 2.08824 2.12379 1.98933 2.16986 2.04630 2.15066 2.08623 2.09767 2.07018 2.11534 2.09537 2.10139 2.08639 2.09528 2.09242 2.09548 2.09782 2.09058 2.09478 2.09400 2.09517 2.09401 2.22248 -0.96611 0.11157 -3.05100 0.00051 -3.14009 3.14128 0.00069 -0.00067 3.13468 -3.14156 -0.00621 3.13592 -0.00094 -0.00656 3.13976 -0.00014 -3.14055 3.14059 0.00018 3.14068 0.00005 0.00019 -3.14044 -3.14011 0.00057 0.00832 -3.13419 0.01275 -3.12421 -3.13646 0.00977 3.14043 -0.00025 -0.00247 3.14004 -0.00054 3.14067 -3.14069 0.00052 0.01246 -3.13644 -3.13376 0.00052 3.08806 -0.00671 -0.05820 3.13021 -0.00018 -3.14148 3.14047 -0.00084 0.00054 -3.14140 -3.14066 0.00058 -3.09901 0.04987 -0.00584 -3.14014 -0.00019 -3.14144 3.14111 -0.00013 -3.05335 0.08910 0.06664 -3.07411 3.13898 -0.00346 -0.00343 3.13731 -3.13752 0.01339 0.00494 -3.12734 -0.00031 -3.14152 -3.14103 0.00094 -0.00271 -3.13999 3.12964 -0.00764 0.00257 3.14144 -3.13941 -0.00054 -0.00106 -3.13992 3.13621 -0.00266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000011 0.009324 0.002290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.204236e-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 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 13 17 8 17 5 6 9 7 11 8 10 8 12 14 24 13 25 15 26 16 27 14 28 16 29 30 18 19 20 21 31 22 32 23 33 23 34 35 1.8368 1.8984 1.2615 1.2495 1.4876 1.4273 1.4054 1.428 1.4055 1.5067 1.4012 1.5056 1.4027 1.419 1.095 1.4188 1.0945 1.4212 1.0954 1.4192 1.095 1.4161 1.093 1.4163 1.0958 1.0951 1.4925 1.4231 1.4204 1.4087 1.0948 1.41 1.0951 1.4156 1.0952 1.4151 1.095 1.0956 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 5 5 6 4 4 7 4 4 8 5 5 8 2 2 6 4 4 14 6 6 13 5 5 15 7 7 16 1 1 10 9 9 13 11 11 16 12 12 15 1 1 3 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 6 9 9 7 11 11 8 10 10 8 12 12 6 7 7 14 24 24 13 25 25 15 26 26 16 27 27 10 14 14 13 28 28 16 29 29 15 30 30 3 18 18 19 20 20 21 31 31 22 32 32 23 33 33 23 34 34 22 35 35 101.4335 108.4387 131.736 119.8253 108.4413 131.5019 120.0568 109.0314 121.9059 129.0615 109.0295 121.7038 129.2666 127.4081 127.5328 105.0591 118.8792 121.5719 119.5484 117.8862 120.6706 121.4427 118.4602 121.4346 120.1052 118.2501 120.2785 121.4714 117.8775 121.2088 120.8586 120.6389 119.8116 119.5482 121.2143 119.4069 119.3787 120.3149 120.0359 119.6493 121.6712 113.9881 124.3284 117.2444 123.2223 119.5333 120.1868 118.6147 121.1984 120.0545 120.4047 119.5387 120.0507 119.8862 120.0631 120.1962 119.7793 120.024 119.9777 120.0441 119.978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 17 17 13 13 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 8 8 5 5 12 12 5 5 8 8 4 4 24 24 6 6 25 25 5 5 26 26 7 7 27 27 1 1 10 10 11 11 29 29 1 1 3 3 17 17 20 20 17 17 19 19 18 18 31 31 18 18 32 32 19 19 33 33 20 20 34 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 13 13 17 17 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 14 3 18 7 11 7 11 8 10 8 10 14 24 14 24 8 12 8 12 15 26 15 26 2 7 2 7 13 25 13 25 2 6 2 6 16 27 16 27 13 28 13 28 1 14 1 14 16 29 16 29 15 30 15 30 9 28 9 28 12 30 12 30 19 20 19 20 21 31 21 31 22 32 22 32 23 33 23 33 23 34 23 34 22 35 22 35 21 35 21 127.1633 -55.5118 6.4155 -174.8067 0.0272 -179.9156 179.9827 0.04 -0.0329 179.605 -179.9947 -0.3567 179.6775 -0.0523 -0.3711 179.899 -0.0104 -179.939 179.94 0.0114 179.9482 0.0014 0.011 -179.9359 -179.9079 0.026 0.4879 -179.5781 0.7287 -179.01 -179.7121 0.5492 179.9248 -0.0091 -0.1536 179.9125 -0.033 179.946 -179.9459 0.0331 0.7075 -179.7019 -179.5571 0.0335 176.9503 -0.3844 -3.3131 179.3521 -0.0112 -179.9938 179.9364 -0.0462 0.0325 -179.9881 -179.9462 0.0332 -177.5756 2.8327 -0.3303 -179.922 -0.0109 -179.9904 179.9718 -0.0077 -174.9535 5.1075 3.7868 -176.1522 179.8392 -0.1937 -0.2195 179.7477 -179.751 0.7856 0.3113 -179.1521 -0.0127 -179.9918 -179.979 0.042 -0.1716 -179.9221 179.2965 -0.454 0.1545 179.9952 -179.8665 -0.0259 -0.0622 -179.903 179.6876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2777999999998 AuxInfo=1/0/N:23,21,22,15,16,19,20,11,12,14,9,10,18,13,5,4,7,6,8,17,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:35SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s1s10;s9s13;s11;s12s15;s1s3;s17;s18;s18;s19;s20;s21s22;s9;s10;s11;s12;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.691483 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 0.74104 1.22733 0.97798 1.00670 1.07818 0.85196 1.79123 1.80580 1.80040 0.21122 0.20943 0.21017 0.61826 0.79745 0.72894 0.29759 0.80287 0.64609 1.13244 0.85920 0.97609 0.83756 1.34568 1.06782 0.99182 0.38691 0.21795 0.29653 1.13245 0.85919 0.97564 0.83940 1.27689 1.03158 1.10050 0.35729 0.30286 0.24290 1.17432 0.81371 0.75562 0.43357 0.91729 0.89647 0.80747 -0.10892 -0.10322 0.11000 1.17433 0.81370 0.75618 0.43111 0.91687 0.89531 0.80718 -0.10509 -0.08995 0.12165 1.17431 0.81367 0.75096 0.46286 0.92893 0.88185 0.81651 -0.05241 -0.09282 0.12479 1.17430 0.81370 0.75138 0.45434 0.93109 0.88186 0.81612 -0.04157 -0.13037 0.12612 1.17453 0.81360 0.79258 0.30159 0.93377 0.84185 0.73878 0.43102 0.11795 0.14855 1.17432 0.81397 0.74915 0.55802 0.92132 0.90811 0.80971 0.07710 0.18429 0.23024 1.17433 0.81388 0.75060 0.59359 0.93085 0.90258 0.79856 0.05615 0.20809 0.21008 1.17432 0.81401 0.75034 0.54593 0.92193 0.90823 0.80995 0.06326 0.19841 0.21682 1.17436 0.81396 0.75434 0.57112 0.93193 0.90786 0.78677 0.06224 0.21250 0.20998 1.17431 0.81396 0.74676 0.61281 0.85745 0.91765 0.85555 -0.02332 0.06969 0.19028 1.17437 0.81400 0.75605 0.51914 0.93731 0.89012 0.79322 -0.00698 0.10483 0.15836 1.17441 0.81408 0.75914 0.51413 0.92793 0.89227 0.78971 0.05741 0.09501 0.20088 1.17438 0.81412 0.75571 0.51537 0.94396 0.88052 0.79644 0.15479 0.02711 0.17259 1.17452 0.81372 0.78510 0.52989 0.93184 0.76906 0.82969 0.09939 0.17626 0.13918 1.17431 0.81389 0.75606 0.40279 0.88311 0.82002 0.92849 -0.13959 0.15431 -0.18318 1.17438 0.81400 0.75544 0.54625 0.91452 0.77725 0.92836 0.09198 0.20194 0.18252 1.17437 0.81400 0.75444 0.54570 0.92638 0.78436 0.91384 0.05474 0.23471 0.11586 1.17439 0.81413 0.75726 0.50881 0.91543 0.78207 0.92367 0.04074 0.22577 0.07469 1.17439 0.81412 0.75679 0.50966 0.91291 0.77784 0.93069 0.00900 0.20250 0.13941 1.17441 0.81413 0.75907 0.51581 0.93560 0.77057 0.90738 0.15671 0.20170 -0.01000 0.51832 0.22719 0.51079 0.19338 0.51921 0.22883 0.51498 0.20585 0.50985 0.21027 0.51772 0.24761 0.51783 0.24328 0.51476 0.22305 0.51395 0.22738 0.51765 0.24250 0.51768 0.24368 0.51764 0.24362 -1.3707 2.2903 0.8077 2.7887 -95.0920 -142.4059 -139.8365 13.1265 9.0950 -4.2499 30.6861 -16.6278 -14.0583 13.1265 9.0950 -4.2499 -9.0466 25.7747 5.1443 28.2840 -11.8439 18.5141 -17.3160 0.7311 21.6214 27.9545 -11984.3111 -975.8026 -737.8340 397.2641 274.8112 177.4901 -207.0186 114.8971 -225.9476 -2740.8470 -2538.0410 -300.0725 -110.2731 110.4241 90.1079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2777999999998 AuxInfo=1/0/N:23,21,22,15,16,19,20,11,12,14,9,10,18,13,5,4,7,6,8,17,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:35SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s1s10;s9s13;s11;s12s15;s1s3;s17;s18;s18;s19;s20;s21s22;s9;s10;s11;s12;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.837313 0.000000 2.766968 7.057782 0.000000 4.655301 3.609457 5.003951 0.000000 6.114046 3.609774 6.375689 1.487611 0.000000 4.097466 2.484154 4.994403 1.427292 2.365010 0.000000 6.483649 2.484457 7.073693 2.365625 1.428008 2.390775 0.000000 5.422142 1.261529 6.379486 2.389530 2.389160 1.506713 1.505601 0.000000 4.164862 4.878793 4.133840 1.405441 2.640430 2.451081 3.747242 3.720316 0.000000 2.797185 3.157235 4.145110 2.472766 3.704709 1.401206 3.767538 2.625709 2.867037 0.000000 7.264557 4.881509 7.230106 2.638088 1.405527 3.745838 2.454641 3.721334 3.354579 5.038666 0.000000 7.866930 3.163112 8.421527 3.705552 2.472268 3.769878 1.402699 2.628264 5.040483 5.118720 2.869230 0.000000 1.836848 4.551884 3.014187 2.819534 4.283603 2.415806 4.748793 3.868008 2.463154 1.418819 5.432933 6.148434 0.000000 2.841675 5.250517 3.008432 2.432113 3.876559 2.800654 4.742581 4.290274 1.418993 2.465689 4.748755 6.118090 1.416129 0.000000 8.527007 5.248720 8.558122 3.873318 2.428832 4.738773 2.798066 4.286449 4.749714 6.113659 1.421217 2.459541 6.692122 6.122544 0.000000 8.792447 4.558796 9.085120 4.289396 2.825122 4.754676 2.422033 3.873143 5.441074 6.152508 2.472285 1.419215 6.996816 6.701005 1.416330 0.000000 1.898447 7.034639 1.249465 5.405763 6.852830 5.132827 7.406677 6.508840 4.646171 4.016184 7.847354 8.785898 2.891476 3.325915 9.166505 9.582927 0.000000 2.852313 8.245727 2.427383 6.881018 8.329926 6.518336 8.826818 7.842566 6.126457 5.307116 9.339496 10.199543 4.268970 4.780697 10.654171 11.041834 1.492541 0.000000 4.181272 9.353406 2.859164 7.776415 9.183095 7.559976 9.772426 8.890950 6.920463 6.453884 10.083460 11.125691 5.379232 5.659240 11.408195 11.881815 2.489477 1.423075 0.000000 3.093844 8.538465 3.711571 7.609014 9.068270 7.052775 9.426310 8.297292 6.975053 5.718347 10.175102 10.791920 4.831538 5.587532 11.460425 11.740980 2.562825 1.420355 2.456672 0.000000 5.301247 10.560801 4.267163 9.153487 10.568600 8.873596 11.117581 10.176367 8.309145 7.707359 11.487574 12.469234 6.672951 7.021130 12.809713 13.260078 3.794373 2.454681 1.408673 2.831583 0.000000 4.495487 9.849211 4.878202 9.012765 10.470098 8.447530 10.816380 9.664311 8.355013 7.105022 11.568758 12.174231 6.241275 6.963830 12.857124 13.135454 3.842505 2.451858 2.828067 1.410024 2.451141 0.000000 5.430587 10.787059 5.103171 9.706845 11.153988 9.268292 11.594076 10.526203 8.946925 7.991536 12.170412 12.953122 7.040938 7.587426 13.481613 13.842055 4.324270 2.833107 2.446507 2.449017 1.415586 1.415067 0.000000 5.019722 5.792655 4.607308 2.187615 2.974314 3.455778 4.298138 4.576666 1.094964 3.961835 3.214646 5.445629 3.449515 2.178297 4.630590 5.570709 5.275554 6.723967 7.370994 7.670108 8.759047 9.011987 9.498027 0.000000 2.931854 2.991613 4.645328 3.464158 4.535812 2.173918 4.301516 2.917956 3.961430 1.094501 5.919513 5.542638 2.197977 3.463710 6.874221 6.723372 4.293771 5.385538 6.608916 5.572669 7.755877 6.897189 7.883312 5.056247 0.000000 7.341077 5.792603 7.051803 2.968013 2.186651 4.292619 3.458162 4.575165 3.210100 5.439750 1.095438 3.964566 5.557549 4.623219 2.186698 3.460694 7.760639 9.244856 9.894625 10.163148 11.300407 11.536413 12.056620 2.718636 6.420657 0.000000 8.333039 2.993317 9.062471 4.534155 3.462110 4.300385 2.171489 2.916042 5.918590 5.538278 3.964092 1.094974 6.716053 6.876022 3.460054 2.199033 9.338445 10.697978 11.670704 11.196759 12.976704 12.554446 13.386175 6.424397 5.762833 5.059474 0.000000 2.972950 6.336740 2.656922 3.423965 4.799992 3.893526 5.775021 5.382117 2.179487 3.449837 5.500069 7.129494 2.174067 1.092959 6.910304 7.614955 3.044897 4.396427 5.134500 5.299652 6.473943 6.605304 7.111759 2.502352 4.361197 5.187955 7.926913 0.000000 9.440162 6.338153 9.314101 4.797177 3.421863 5.772660 3.893788 5.380959 5.500728 7.126550 2.179430 3.447126 7.606569 6.909458 1.095776 2.174732 9.993539 11.484756 12.173203 12.346064 13.580833 13.736584 14.310223 5.194163 7.926856 2.508723 4.361711 7.602858 0.000000 9.857445 5.312964 10.153424 5.383131 3.920123 5.793535 3.419401 4.795107 6.530679 7.182906 3.458009 2.183901 8.072954 7.796141 2.177137 1.095139 10.657323 12.110368 12.944605 12.799594 14.319854 14.190409 14.901704 6.622634 7.693087 4.355269 2.539075 8.706555 2.495652 0.000000 4.530276 9.362285 2.509864 7.507929 8.854955 7.455453 9.540177 8.795664 6.587401 6.497323 9.647645 10.867371 5.393600 5.448531 10.969378 11.523480 2.655981 2.171633 1.094791 3.440298 2.186472 3.922661 3.446827 6.921758 6.793325 9.389418 11.474593 4.873821 11.673857 12.577146 0.000000 2.599423 7.893747 4.053453 7.232689 8.676560 6.550853 8.934818 7.732813 6.723811 5.170672 9.849751 10.285712 4.419524 5.352655 11.097920 11.296893 2.808901 2.188884 3.453310 1.095138 3.926642 2.170272 3.437820 7.509080 4.912629 9.917335 10.635923 5.212796 12.023330 12.342935 4.348094 0.000000 6.291117 11.435719 4.922696 9.905402 11.287596 9.709210 11.889259 11.013405 9.013778 8.604688 12.136122 13.224535 7.552036 7.784873 13.456593 13.958514 4.661819 3.446653 2.172849 3.926776 1.095194 3.443890 2.180970 9.378931 8.701327 11.894029 13.760435 7.181775 14.182746 15.010871 2.521525 5.021821 0.000000 5.057178 10.246693 5.843695 9.673896 11.123610 9.009578 11.385452 10.161806 9.089140 7.629416 12.272406 12.727253 6.866206 7.693528 13.536687 13.747751 4.731354 3.443075 3.923050 2.172744 3.443511 1.094989 2.179913 9.795503 7.306286 12.289857 13.046471 7.391761 14.446626 14.790995 5.017634 2.493790 4.348933 0.000000 6.484478 11.805010 6.175985 10.800556 12.247133 10.343499 12.671800 11.582756 10.039576 9.053589 13.265455 14.026244 8.123962 8.677400 14.575624 14.928158 5.419739 3.928697 3.438800 3.440480 2.181095 2.179917 1.095591 10.579351 8.902695 13.146569 14.440290 8.183354 15.403706 15.984977 4.354648 4.339687 2.512753 2.510391 0.000000 0.8700459 0.0866985 0.0817730 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= 240 241 242 242 242 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13861 NPrTT= 71394 LenC2= 10854 LenP2D= 34101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.18D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 240 240 241 241 241 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1316.16455625182 -1315.97981142454 0.184744827277 -1316.41143043946 -0.431619014917 -1316.48686611544 -0.075435675976 -1316.53980206692 -0.052935951480 -1316.54577955536 -0.005977488446 -1316.54733928720 -0.001559731840 -1316.54744825712 -0.000108969916 -1316.54748616807 -0.000037910952 -1316.54752038009 -0.000034212017 -1316.54751879013 0.000001589955 -1316.54752094962 -0.000002159486 -1316.54752090544 0.000000044175 -1316.54752099072 -0.000000085272 -1316.54752099277 -0.000000002051 -1316.54752099290 -0.000000000129 -1316.54752099293 -0.000000000029 -1316.54752099292 0.000000000001 -1316.54752099 18 1.312270476649e+03 -6.590733530629e+03 2.208779173487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845119. IVT= 227696 IEndB= 227696 NGot= 939524096 MDV= 345774570 LenX= 345774570 LenY= 345705485 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.39289587e-01 9.01064051e-01 3.17766909e-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 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.016764968 -0.019881459 -0.034582065 -0.000840227 -0.076700334 -0.042620808 0.024831073 0.040649049 0.075394418 0.011207831 -0.012571521 -0.005856398 -0.010862206 -0.012067498 -0.007740502 0.012146138 0.006843393 0.004707335 -0.013025954 0.007189497 0.002722237 0.000929409 0.070926731 0.039372965 -0.006331107 0.007136201 0.003936813 -0.002999020 -0.005366074 -0.003149851 0.005432232 0.008077757 0.005006366 0.011813978 -0.007075423 -0.002787507 0.005244745 -0.005987904 -0.000570359 0.004385624 0.020541889 0.011061707 0.001237870 0.013881962 0.007797912 0.010189928 -0.011633514 -0.005475949 -0.026388716 -0.028744036 -0.053120625 0.001307017 0.002489401 0.006857295 0.002224811 0.000905233 0.009970090 0.001803687 0.002348759 -0.009823393 -0.005160843 -0.003902659 0.007864811 -0.002988385 0.001813058 -0.009540905 -0.011506835 -0.002848217 -0.001623981 0.000851228 0.004097203 0.002237259 -0.001150174 -0.000842456 -0.000495406 -0.001211753 0.004741582 0.002536394 0.000338414 -0.002751897 -0.001478269 0.001383744 -0.002078314 -0.002209859 0.002972077 0.001659839 0.001195970 0.004169958 -0.000116210 0.000327271 0.001756342 0.000009729 0.001792716 0.002124427 0.000721001 -0.000651791 -0.002019043 -0.001674946 0.002848366 -0.001600318 0.000974864 -0.003286946 -0.003500986 -0.000764688 -0.000615308 0.076700334 0.017440489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1316.57138170086 -1316.57155285182 -0.000171150964 -1316.57155267840 0.000000173430 -1316.57155342514 -0.000000746742 -1316.57152777490 0.000025650236 -1316.57152770542 0.000000069479 -1316.57152790542 -0.000000199999 -1316.57152808437 -0.000000178944 -1316.57152813026 -0.000000045890 -1316.57152813115 -0.000000000889 -1316.57152813131 -0.000000000166 -1316.57152813132 -0.000000000010 -1316.57152813138 -0.000000000060 -1316.57152813 13 1.310906454633e+03 -6.540233233163e+03 2.184451549715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845119. IVT= 227696 IEndB= 227696 NGot= 939524096 MDV= 345774570 LenX= 345774570 LenY= 345705485 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.106898 -18.781804 -18.764315 -10.021765 -9.994793 -9.954302 -9.944066 -9.934687 -9.933690 -9.932516 -9.931822 -9.929736 -9.929628 -9.929063 -9.928572 -9.927788 -9.927336 -9.926433 -9.925173 -9.924634 -9.923897 -9.922618 -9.921922 -7.708376 -5.731135 -5.725864 -5.718951 -0.981249 -0.954770 -0.824846 -0.801301 -0.792041 -0.751660 -0.722815 -0.710103 -0.698906 -0.694245 -0.691630 -0.651631 -0.616363 -0.597219 -0.575878 -0.565400 -0.549681 -0.535565 -0.521715 -0.506454 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191.752578 121.095846 29.116529 29.116817 15.955802 15.954579 15.955816 15.954084 15.952352 15.952155 15.954504 15.956116 15.953303 15.955084 15.954612 15.955651 15.955794 15.956061 15.954363 15.954605 15.954230 15.951107 15.956083 15.951449 18.392180 17.452245 17.460884 17.470877 2.664280 2.651695 1.525206 1.520032 1.533210 1.670179 1.722105 1.656139 1.637157 1.715617 1.695458 1.860797 1.600035 1.649894 1.601941 1.559441 1.565298 1.439894 1.431991 1.372613 1.339527 1.409159 1.449986 1.441475 1.469236 1.618271 1.361417 1.436580 1.362376 1.430696 1.259658 1.491577 1.134544 1.638510 1.414649 2.042977 1.633717 1.205398 1.360247 1.513317 1.339816 1.390603 1.546463 1.461190 1.518795 1.716303 1.296004 1.346712 1.283259 1.341700 1.255038 1.608907 2.240267 2.224318 1.604424 1.727909 1.771788 1.432169 1.397522 1.506738 1.711373 1.801224 1.837160 2.104069 2.373237 1.281006 1.671694 1.286271 1.278915 1.887664 1.199975 1.160471 1.275939 1.748685 1.243639 1.226091 1.314984 1.328201 1.367526 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2.757305 2.730881 2.912986 2.808253 2.751645 2.684000 2.935489 2.757089 3.099361 2.762929 2.738748 2.724888 2.865861 2.924147 2.892468 2.889233 5.135264 5.173852 13.852165 13.853687 13.883700 29.804304 57.413435 57.410641 57.406916 57.409399 57.411860 57.405758 57.408203 57.401462 57.402234 57.408338 57.411122 57.390115 57.396597 57.401042 57.389879 57.401052 57.395625 57.380502 57.387081 57.382005 105.844380 105.842227 495.328394 1.310906454633D+03 PT5283.700S Sat Dec 2 18:34:18 2017 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 S O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.197360 -0.111988 -0.118689 0.303697 0.278714 0.191374 0.223040 -0.294210 -0.426229 -0.438710 -0.403193 -0.425079 -0.215141 -0.140406 -0.224969 -0.234999 -0.248653 0.389784 -0.386623 -0.318417 -0.216946 -0.227317 -0.225380 0.254490 0.295828 0.251961 0.279176 0.279885 0.234668 0.238884 0.262191 0.258669 0.239847 0.238636 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 0.74107 1.22730 0.97860 1.00667 1.07960 0.87031 1.78992 1.80857 1.79637 0.21178 0.20952 0.21123 0.59550 0.82546 0.67100 0.34355 0.91337 0.57940 1.13255 0.85911 0.98007 0.86288 1.33588 1.02478 0.99776 0.40268 0.25886 0.29745 1.13255 0.85911 0.97949 0.86304 1.25012 1.01543 1.09914 0.36234 0.36083 0.23634 1.17435 0.81373 0.75476 0.45968 0.90775 0.87358 0.82428 -0.11598 -0.04539 0.05085 1.17435 0.81373 0.75461 0.45265 0.90512 0.87069 0.82958 -0.10434 -0.04340 0.07034 1.17432 0.81372 0.74988 0.47280 0.91707 0.86519 0.83697 -0.03323 -0.03955 0.05541 1.17433 0.81374 0.75038 0.47000 0.92021 0.86661 0.83030 -0.03781 -0.08454 0.06570 1.17461 0.81364 0.78997 0.34925 0.91845 0.80322 0.75292 0.43260 0.12570 0.14838 1.17435 0.81401 0.74983 0.55941 0.90748 0.88077 0.83303 0.07070 0.18300 0.22951 1.17438 0.81390 0.75359 0.59138 0.91521 0.87376 0.82268 0.04405 0.20929 0.22239 1.17436 0.81403 0.75034 0.55812 0.90988 0.88020 0.82837 0.06733 0.20940 0.20170 1.17439 0.81399 0.75479 0.57885 0.91590 0.87918 0.81292 0.07069 0.21021 0.20332 1.17443 0.81402 0.74484 0.60944 0.82623 0.88926 0.85472 0.01101 0.09595 0.14816 1.17443 0.81402 0.76128 0.51649 0.92580 0.86350 0.80526 0.01345 0.15314 0.13248 1.17445 0.81411 0.75940 0.52579 0.91771 0.85963 0.81316 0.05689 0.10819 0.18888 1.17442 0.81415 0.75581 0.52876 0.93526 0.85477 0.81160 0.15183 0.06988 0.13561 1.17470 0.81375 0.78081 0.60734 0.90362 0.70122 0.83746 0.09094 0.20998 0.11775 1.17437 0.81392 0.75552 0.43342 0.87499 0.80250 0.92689 -0.18987 0.21005 -0.20703 1.17441 0.81402 0.75716 0.55582 0.92365 0.73893 0.93749 0.08002 0.21785 0.14920 1.17440 0.81401 0.75529 0.56460 0.92915 0.74552 0.93121 0.04422 0.21987 0.12552 1.17441 0.81415 0.75631 0.52700 0.91971 0.75632 0.93018 0.01977 0.23105 0.08989 1.17441 0.81412 0.75553 0.52763 0.91364 0.75929 0.93336 0.00912 0.23739 0.10680 1.17445 0.81414 0.76076 0.52823 0.94282 0.73858 0.90944 0.14947 0.22761 -0.02655 0.51478 0.23561 0.50980 0.19411 0.51531 0.23693 0.51232 0.20754 0.51305 0.22197 0.51514 0.25298 0.51485 0.24839 0.51046 0.21554 0.51340 0.23469 0.51477 0.24806 0.51478 0.24903 0.51487 0.24815 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 S O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.140781 -0.152033 -0.158403 0.302391 0.276658 0.187422 0.231072 -0.308742 -0.402091 -0.420636 -0.393742 -0.414229 -0.168044 -0.159852 -0.218202 -0.232083 -0.237574 0.405232 -0.348549 -0.303787 -0.218795 -0.231297 -0.218955 0.249605 0.296097 0.247754 0.280137 0.264983 0.231874 0.236755 0.274003 0.251910 0.237166 0.236186 0.236987 0.00000 -7.63867715e-01 1.03266670e+00 6.65323239e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9416 2.6248 1.6911 3.6768 -88.2068 -142.5882 -140.2734 10.4371 10.5028 2.0673 35.4827 -18.8987 -16.5839 10.4371 10.5028 2.0673 -54.2460 6.3856 44.2910 27.8350 -11.8418 61.4415 -22.6427 6.6860 36.4439 -2.8706 -11779.9190 -818.9071 -997.7543 219.2675 228.9127 112.5090 -222.7973 94.9303 -221.4112 -2822.5082 -2566.5417 -323.6162 47.4632 100.9527 97.1449 0 -1316.5715281 6.119E-9 2.261E-5 26.3804973,-14.0507506,-12.3297467,7.7597276,7.8085405,1.5369532 C01 [X(C20H12O2S1)] -0.7638677 1.0326667 0.6653232 @ -0.000026526 -0.000036995 0.000049686 -0.000005294 -0.000020624 -0.000005484 0.000014371 -0.000019618 0.000060097 -0.000014873 0.000012841 0.000004383 0.000007490 -0.000001308 0.000000685 0.000005161 -0.000018813 0.000009751 -0.000013495 -0.000016893 0.000006135 0.000012649 0.000056935 -0.000015960 0.000021075 -0.000014993 -0.000006385 -0.000014297 -0.000006733 -0.000024634 0.000000577 -0.000004980 -0.000004529 0.000009467 0.000010760 0.000005512 0.000013025 0.000052586 0.000054557 -0.000023355 -0.000012299 -0.000018029 -0.000005698 0.000001126 0.000003711 -0.000005713 -0.000007896 -0.000007689 0.000001373 0.000053026 -0.000135213 0.000037285 -0.000043593 -0.000001420 -0.000031802 0.000020354 -0.000002624 -0.000015243 0.000004621 0.000024297 0.000008181 -0.000009134 -0.000004726 0.000036849 -0.000000240 -0.000023251 -0.000013787 0.000004743 0.000023025 -0.000003582 -0.000001594 0.000006965 0.000000103 -0.000001174 0.000001621 -0.000000418 -0.000001591 0.000005675 -0.000002502 -0.000001204 -0.000004899 0.000006583 -0.000001790 0.000010665 0.000000266 -0.000002708 0.000002196 -0.000000063 -0.000000244 -0.000001074 0.000010670 -0.000005659 0.000001358 -0.000006097 0.000014304 -0.000012396 0.000000415 -0.000000011 -0.000000724 -0.000002317 0.000000897 0.000001709 -0.000000480 -0.000002097 -0.000002990 304.2777999999998 AuxInfo=1/0/N:23,21,22,15,16,19,20,11,12,14,9,10,18,13,5,4,7,6,8,17,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:35SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s1s10;s9s13;s11;s12s15;s1s3;s17;s18;s18;s19;s20;s21s22;s9;s10;s11;s12;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000224099 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C20H12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2777999999998 0 1 AuxInfo=1/0/N:23,21,22,15,16,19,20,11,12,14,9,10,18,13,5,4,7,6,8,17,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:35SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s1s10;s9s13;s11;s12s15;s1s3;s17;s18;s18;s19;s20;s21s22;s9;s10;s11;s12;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24714.inp" -scrdir="/scratch/" chk=000224099-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 000224099 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000105 0.000031 0.045761 0.009637 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.790206e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1728.3037249199 262 612 262 82 82 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 35 35 35 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 0 304.2777999999998 AuxInfo=1/0/N:23,21,22,15,16,19,20,11,12,14,9,10,18,13,5,4,7,6,8,17,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:35SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s1s10;s9s13;s11;s12s15;s1s3;s17;s18;s18;s19;s20;s21s22;s9;s10;s11;s12;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.837314 0.000000 2.766968 7.057782 0.000000 4.655301 3.609457 5.003951 0.000000 6.114046 3.609775 6.375689 1.487611 0.000000 4.097466 2.484154 4.994403 1.427291 2.365009 0.000000 6.483649 2.484457 7.073693 2.365625 1.428008 2.390775 0.000000 5.422142 1.261529 6.379486 2.389530 2.389161 1.506713 1.505601 0.000000 4.164862 4.878794 4.133840 1.405441 2.640430 2.451081 3.747242 3.720316 0.000000 2.797186 3.157235 4.145110 2.472765 3.704709 1.401206 3.767538 2.625709 2.867037 0.000000 7.264557 4.881510 7.230105 2.638088 1.405527 3.745838 2.454641 3.721333 3.354579 5.038666 0.000000 7.866929 3.163112 8.421527 3.705552 2.472268 3.769877 1.402699 2.628264 5.040482 5.118719 2.869229 0.000000 1.836848 4.551884 3.014187 2.819534 4.283602 2.415806 4.748793 3.868008 2.463154 1.418819 5.432933 6.148433 0.000000 2.841675 5.250517 3.008432 2.432112 3.876559 2.800654 4.742581 4.290274 1.418994 2.465690 4.748754 6.118089 1.416129 0.000000 8.527007 5.248720 8.558122 3.873318 2.428832 4.738772 2.798066 4.286449 4.749713 6.113658 1.421217 2.459540 6.692121 6.122544 0.000000 8.792448 4.558796 9.085120 4.289396 2.825123 4.754676 2.422033 3.873144 5.441074 6.152508 2.472286 1.419215 6.996816 6.701005 1.416331 0.000000 1.898446 7.034639 1.249464 5.405762 6.852829 5.132827 7.406677 6.508840 4.646170 4.016184 7.847353 8.785897 2.891475 3.325914 9.166504 9.582927 0.000000 2.852313 8.245727 2.427383 6.881018 8.329926 6.518337 8.826819 7.842566 6.126457 5.307117 9.339496 10.199543 4.268970 4.780697 10.654171 11.041834 1.492542 0.000000 4.181271 9.353406 2.859164 7.776415 9.183095 7.559976 9.772426 8.890950 6.920463 6.453885 10.083459 11.125691 5.379232 5.659240 11.408195 11.881816 2.489477 1.423075 0.000000 3.093844 8.538465 3.711570 7.609014 9.068270 7.052775 9.426310 8.297292 6.975053 5.718347 10.175102 10.791919 4.831538 5.587532 11.460424 11.740980 2.562825 1.420355 2.456673 0.000000 5.301246 10.560801 4.267162 9.153486 10.568600 8.873596 11.117580 10.176367 8.309145 7.707360 11.487573 12.469233 6.672951 7.021130 12.809713 13.260078 3.794373 2.454681 1.408673 2.831583 0.000000 4.495487 9.849211 4.878201 9.012765 10.470098 8.447530 10.816379 9.664310 8.355013 7.105022 11.568757 12.174230 6.241275 6.963830 12.857123 13.135454 3.842506 2.451858 2.828067 1.410024 2.451142 0.000000 5.430587 10.787060 5.103171 9.706845 11.153988 9.268293 11.594076 10.526203 8.946925 7.991537 12.170412 12.953122 7.040938 7.587426 13.481613 13.842055 4.324271 2.833107 2.446507 2.449017 1.415586 1.415067 0.000000 5.019722 5.792655 4.607308 2.187614 2.974313 3.455778 4.298138 4.576666 1.094964 3.961835 3.214645 5.445628 3.449515 2.178296 4.630590 5.570709 5.275553 6.723967 7.370994 7.670108 8.759046 9.011987 9.498027 0.000000 2.931854 2.991613 4.645328 3.464157 4.535812 2.173918 4.301515 2.917955 3.961430 1.094501 5.919512 5.542638 2.197977 3.463710 6.874220 6.723372 4.293771 5.385538 6.608917 5.572669 7.755878 6.897189 7.883313 5.056246 0.000000 7.341077 5.792603 7.051804 2.968013 2.186650 4.292618 3.458161 4.575164 3.210100 5.439750 1.095437 3.964565 5.557549 4.623219 2.186697 3.460694 7.760639 9.244857 9.894626 10.163148 11.300407 11.536413 12.056620 2.718637 6.420656 0.000000 8.333039 2.993317 9.062472 4.534156 3.462111 4.300386 2.171489 2.916043 5.918591 5.538278 3.964092 1.094975 6.716053 6.876022 3.460054 2.199033 9.338446 10.697979 11.670705 11.196760 12.976704 12.554446 13.386176 6.424397 5.762833 5.059474 0.000000 2.972950 6.336740 2.656922 3.423964 4.799991 3.893526 5.775021 5.382117 2.179487 3.449838 5.500069 7.129493 2.174067 1.092959 6.910304 7.614955 3.044897 4.396427 5.134500 5.299652 6.473943 6.605304 7.111760 2.502352 4.361197 5.187955 7.926914 0.000000 9.440161 6.338153 9.314100 4.797177 3.421863 5.772660 3.893788 5.380959 5.500727 7.126550 2.179430 3.447125 7.606569 6.909458 1.095776 2.174732 9.993539 11.484757 12.173202 12.346064 13.580832 13.736584 14.310223 5.194163 7.926855 2.508722 4.361711 7.602857 0.000000 9.857446 5.312964 10.153424 5.383131 3.920124 5.793535 3.419401 4.795107 6.530679 7.182906 3.458009 2.183901 8.072954 7.796142 2.177137 1.095138 10.657322 12.110369 12.944605 12.799594 14.319853 14.190409 14.901704 6.622633 7.693087 4.355268 2.539075 8.706555 2.495652 0.000000 4.530276 9.362285 2.509864 7.507928 8.854955 7.455453 9.540177 8.795664 6.587401 6.497324 9.647644 10.867371 5.393600 5.448531 10.969378 11.523481 2.655981 2.171632 1.094791 3.440297 2.186471 3.922661 3.446827 6.921758 6.793325 9.389418 11.474594 4.873821 11.673857 12.577146 0.000000 2.599423 7.893747 4.053453 7.232689 8.676559 6.550853 8.934818 7.732812 6.723811 5.170672 9.849750 10.285712 4.419524 5.352655 11.097919 11.296892 2.808902 2.188884 3.453311 1.095139 3.926642 2.170272 3.437821 7.509080 4.912629 9.917335 10.635923 5.212796 12.023329 12.342935 4.348094 0.000000 6.291116 11.435719 4.922696 9.905401 11.287596 9.709210 11.889259 11.013404 9.013778 8.604688 12.136121 13.224535 7.552036 7.784873 13.456593 13.958514 4.661820 3.446652 2.172848 3.926776 1.095194 3.443890 2.180970 9.378931 8.701327 11.894029 13.760435 7.181775 14.182745 15.010871 2.521525 5.021821 0.000000 5.057178 10.246693 5.843695 9.673895 11.123610 9.009579 11.385452 10.161806 9.089140 7.629417 12.272406 12.727253 6.866206 7.693528 13.536687 13.747752 4.731355 3.443075 3.923051 2.172744 3.443511 1.094989 2.179913 9.795503 7.306286 12.289857 13.046471 7.391761 14.446626 14.790995 5.017633 2.493790 4.348933 0.000000 6.484478 11.805010 6.175985 10.800556 12.247133 10.343499 12.671800 11.582756 10.039577 9.053590 13.265455 14.026243 8.123962 8.677400 14.575624 14.928158 5.419739 3.928697 3.438800 3.440480 2.181095 2.179918 1.095591 10.579351 8.902695 13.146569 14.440291 8.183355 15.403706 15.984978 4.354648 4.339688 2.512753 2.510391 0.000000 C20H12O2S 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 0 304.2777999999998 AuxInfo=1/0/N:23,21,22,15,16,19,20,11,12,14,9,10,18,13,5,4,7,6,8,17,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:35SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s1s10;s9s13;s11;s12s15;s1s3;s17;s18;s18;s19;s20;s21s22;s9;s10;s11;s12;s14;s15;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8700459 0.0866985 0.0817730 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= 13861 NPrTT= 71394 LenC2= 10854 LenP2D= 34101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.18D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 239 240 241 241 241 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1316.20164908081 -1315.83436718345 0.367281897365 -1316.40987829238 -0.575511108930 -1316.48214948008 -0.072271187705 -1316.54868066760 -0.066531187521 -1316.56734253673 -0.018661869127 -1316.57101673063 -0.003674193895 -1316.57141008962 -0.000393358990 -1316.57150741599 -0.000097326371 -1316.57151174010 -0.000004324114 -1316.57155834078 -0.000046600684 -1316.57156758169 -0.000009240909 -1316.57155839740 0.000009184298 -1316.57156910088 -0.000010703479 -1316.57156958474 -0.000000483864 -1316.57156958819 -0.000000003454 -1316.57156958833 -0.000000000141 -1316.57156958833 0.000000000005 -1316.57156958838 -0.000000000054 -1316.57156959 19 1.310906195734e+03 -6.540232748131e+03 2.184451257889e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228124 IEndB= 228124 NGot= 402653184 MDV= 402510607 LenX= 402510607 LenY= 402441522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.18D+03 1.59D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 2.72D+02 2.45D+00. 105 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.70D+00 9.36D-02. 105 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.39D-03 2.29D-03. 96 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 3.18D-07 3.17D-05. 25 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 3.84D-11 4.97D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 5.20D-15 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 544 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 476.768 -11.764 222.570 -8.539 3.549 116.466 779.920 -30.178 573.477 -32.594 16.934 223.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3854.100S Sat Dec 2 18:50:28 2017 -88.10691 -18.78180 -18.76432 -10.02177 -9.99479 -9.95430 -9.94407 -9.93468 -9.93369 -9.93252 -9.93183 -9.92974 -9.92963 -9.92907 -9.92858 -9.92779 -9.92734 -9.92644 -9.92518 -9.92464 -9.92390 -9.92262 -9.92193 -7.70838 -5.73114 -5.72587 -5.71896 -0.98125 -0.95477 -0.82485 -0.80131 -0.79205 -0.75166 -0.72282 -0.71010 -0.69891 -0.69425 -0.69163 -0.65163 -0.61636 -0.59722 -0.57588 -0.56540 -0.54968 -0.53557 -0.52172 -0.50646 -0.47170 -0.46945 -0.45225 -0.44179 -0.43000 -0.41916 -0.41392 -0.40847 -0.40443 -0.40236 -0.39593 -0.39432 -0.39204 -0.38664 -0.38346 -0.37279 -0.36454 -0.33891 -0.33641 -0.33502 -0.33281 -0.33184 -0.32829 -0.32100 -0.31619 -0.30667 -0.27790 -0.25295 -0.24852 -0.24821 -0.24407 -0.23605 -0.22971 -0.21073 -0.20752 -0.12351 -0.10750 -0.07766 -0.05835 -0.04558 -0.02647 -0.01601 -0.00366 0.00390 0.02060 0.08791 0.08868 0.09032 0.09680 0.09920 0.11349 0.11552 0.11730 0.11881 0.12310 0.12924 0.13643 0.14347 0.15209 0.15742 0.16281 0.17383 0.18699 0.18932 0.19154 0.19757 0.20844 0.21406 0.22282 0.23585 0.24107 0.24915 0.25296 0.25932 0.26098 0.26616 0.27081 0.27637 0.27986 0.28614 0.28779 0.28850 0.30100 0.31009 0.31490 0.31963 0.32609 0.33412 0.33764 0.34187 0.34312 0.34854 0.35636 0.35706 0.36244 0.36445 0.36810 0.36984 0.37373 0.37594 0.37986 0.38126 0.38423 0.38802 0.39079 0.39853 0.39919 0.40127 0.41098 0.41650 0.42239 0.42919 0.43295 0.44251 0.45432 0.45649 0.46098 0.46716 0.48180 0.48633 0.49167 0.51394 0.51727 0.52878 0.53316 0.54016 0.54410 0.57048 0.58147 0.58643 0.59107 0.59790 0.60221 0.60780 0.61790 0.63015 0.63910 0.64541 0.65318 0.68236 0.69342 0.69601 0.73638 0.74047 0.75132 0.76992 0.77650 0.79033 0.79405 0.81260 0.83423 0.84350 0.86327 0.87904 0.89860 0.90641 0.92166 0.93129 0.94668 0.95189 0.96996 0.97823 0.98357 1.00083 1.00562 1.01672 1.03544 1.06153 1.06498 1.10878 1.11817 1.13387 1.14578 1.16658 1.16835 1.17927 1.20113 1.21863 1.24704 1.26466 1.27467 1.29644 1.34833 1.42572 1.45501 1.46155 1.65308 1.70297 5.12441 5.17019 5.30095 7.48735 22.23395 22.26784 22.43115 22.47861 22.48922 22.53251 22.56033 22.57349 22.57773 22.59793 22.61443 22.64785 22.65806 22.66387 22.69401 22.71036 22.72024 22.75198 22.77416 22.79834 41.51966 41.54851 191.75257 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 S O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.140705 -0.152035 -0.158395 0.302470 0.276675 0.187301 0.230862 -0.308694 -0.402079 -0.420522 -0.393742 -0.414121 -0.168007 -0.159774 -0.218238 -0.232060 -0.237607 0.405292 -0.348597 -0.303773 -0.218767 -0.231307 -0.218999 0.249592 0.296091 0.247737 0.280108 0.264984 0.231885 0.236748 0.274028 0.251885 0.237158 0.236187 0.237011 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O C C C C C C C C C C C C C C C C C C C C 0.140705 -0.152035 -0.158395 0.302470 0.276675 0.187301 0.230862 -0.308694 -0.152487 -0.124431 -0.146005 -0.134014 -0.168007 0.105210 0.013648 0.004688 -0.237607 0.405292 -0.074569 -0.051889 0.018390 0.004880 0.018012 0.00000 -7.86054478e-01 -1.14767327e+00 3.97188395e-01 4.76767557e+02 -1.17641159e+01 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