Gaussian 09 GINC-KIMIK2070 CBGUSER 000262385 EM64L-G09RevD.01 7-Mar-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 354.2719999999997 0 1 AuxInfo=1/0/N:23,26,24,25,21,22,19,20,14,16,17,15,13,18,12,8,10,11,9,7,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(10,11)(21,22)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1,24.1/rA:41SOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;;s2;s1;s7s9;s8;s8s11;s8;s9s14;s10;s10;;s16s18;s17s18;s12;s12;s18;s21;s22;s24s25;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9291.inp" -scrdir="/scratch/" chk=000262385.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 000262385 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 32 16 16 16 16 16 14 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 5 6 7 8 8 8 9 9 10 10 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 23 24 24 25 25 26 2 3 4 10 9 7 7 11 12 13 14 11 15 16 17 13 21 22 27 15 28 29 19 30 20 31 19 20 23 32 33 24 34 25 35 36 37 38 26 39 26 40 41 1.7582 1.4359 1.4296 1.6948 1.3419 1.223 1.2215 1.4631 1.4781 1.3915 1.4161 1.415 1.4111 1.4038 1.4046 1.4117 1.4039 1.4041 1.0978 1.3852 1.0938 1.0956 1.3942 1.1024 1.3903 1.0957 1.4046 1.41 1.4898 1.0904 1.0891 1.3972 1.089 1.3971 1.0888 1.0993 1.1002 1.1024 1.3986 1.0892 1.3987 1.0891 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 5 5 6 12 12 13 2 2 11 1 1 16 7 7 9 8 8 21 8 8 11 8 8 15 9 9 14 10 10 19 10 10 20 19 19 20 16 16 18 17 17 18 12 12 24 12 12 25 18 18 18 36 36 37 21 21 26 22 22 26 24 24 25 1 1 1 1 1 1 2 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 23 23 23 24 24 24 25 25 25 26 26 26 3 4 10 4 10 10 9 6 11 11 13 14 14 11 15 15 16 17 17 9 13 13 21 22 22 11 27 27 15 28 28 14 29 29 19 30 30 20 31 31 20 23 23 18 32 32 18 33 33 24 34 34 25 35 35 36 37 38 37 38 38 26 39 39 26 40 40 25 41 41 105.5185 103.5295 96.5035 119.7277 113.2721 114.3563 124.0988 123.7847 117.3034 118.9104 120.4334 119.848 119.7186 116.5395 122.9617 120.4229 120.0504 120.1954 119.7505 121.7181 119.0765 119.2044 120.1118 120.0445 119.8437 120.3432 120.9164 118.7387 120.9511 119.1744 119.8714 119.3528 120.0775 120.5545 120.0832 120.2782 119.6292 120.2379 120.1202 119.6409 119.4837 120.3247 120.1896 120.2777 119.5027 120.218 120.1548 119.9604 119.884 119.9056 120.0255 120.0681 119.9067 120.0234 120.0671 112.8157 112.5217 110.6929 106.8158 106.8948 106.7307 120.218 119.8088 119.9733 120.2165 119.8224 119.961 119.9092 120.0461 120.0446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 10 2 2 3 3 4 4 1 1 5 5 6 6 13 13 14 14 12 12 14 14 12 12 13 13 2 2 15 15 2 2 11 11 1 1 17 17 1 1 16 16 7 7 9 9 8 8 22 22 8 8 21 21 8 8 28 28 10 10 30 30 10 10 31 31 20 20 23 23 19 19 23 23 19 19 19 20 20 20 12 12 34 34 12 12 35 35 21 21 39 39 22 22 40 40 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 2 2 2 10 10 10 10 10 10 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 21 21 21 21 22 22 22 22 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 9 9 9 16 17 16 17 16 17 11 15 9 13 9 13 21 22 21 22 11 27 11 27 15 28 15 28 7 13 7 13 14 29 14 29 19 30 19 30 20 31 20 31 8 27 8 27 24 34 24 34 25 35 25 35 9 29 9 29 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 36 37 38 36 37 38 26 39 26 39 26 40 26 40 25 41 25 41 24 41 24 41 64.1145 -62.4797 -179.5033 42.9384 -136.3616 152.9469 -26.353 -65.1251 115.5749 149.7694 -33.392 170.9689 -9.4023 -9.4548 170.174 57.2685 -122.728 -122.6257 57.3778 179.493 -0.0292 -0.6126 179.8652 179.754 0.3948 -0.141 -179.5002 -4.0496 176.322 179.0263 -0.602 -176.8549 1.7332 -0.1349 178.4532 179.5338 -1.587 -1.1632 177.716 -179.3717 0.9807 1.3263 -178.3214 -178.6624 0.8701 0.9758 -179.4917 179.915 0.2277 -0.0884 -179.7757 -179.9922 0.6201 0.0113 -179.3765 0.5112 -178.0699 179.8659 1.2848 0.3918 179.9397 -178.4947 1.0532 -0.7144 179.6008 178.935 -0.7499 0.2228 -179.3219 -179.2589 1.1964 -0.0615 179.6236 179.4209 -0.894 -152.6264 -31.6822 87.6426 27.8956 148.8398 -91.8354 0.0801 -179.9358 179.7673 -0.2486 0.0747 -179.7966 179.4622 -0.4091 0.0056 179.9286 -179.9785 -0.0555 -0.0833 179.9937 179.7878 -0.1352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 246 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 41 41 41 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= 18145 NPrTT= 93255 LenC2= 14091 LenP2D= 43207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.19D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00328 0.00776 0.00942 0.01110 0.01562 0.01720 0.01730 0.01779 0.01866 0.01972 0.01991 0.02011 0.02045 0.02052 0.02064 0.02079 0.02090 0.02099 0.02100 0.02105 0.02106 0.02111 0.02112 0.02118 0.02121 0.02125 0.02139 0.02145 0.02178 0.02206 0.02258 0.04751 0.07171 0.07331 0.09195 0.09675 0.10793 0.13039 0.15207 0.15807 0.15940 0.15989 0.15992 0.15999 0.16000 0.16001 0.16002 0.16003 0.16005 0.16015 0.16030 0.16055 0.16152 0.16384 0.18947 0.21161 0.21943 0.22001 0.22011 0.22318 0.22903 0.22962 0.23363 0.23613 0.24203 0.24855 0.24982 0.25006 0.25081 0.25772 0.26445 0.27410 0.29972 0.33230 0.33422 0.33519 0.33677 0.33776 0.33846 0.34106 0.34170 0.34234 0.34396 0.34766 0.34906 0.34914 0.34933 0.34957 0.34988 0.35036 0.36071 0.36912 0.40179 0.40984 0.41108 0.41630 0.41672 0.41843 0.43390 0.43932 0.44775 0.45053 0.45324 0.45705 0.45898 0.45938 0.46198 0.46647 0.47169 0.50797 0.54746 0.65590 0.69413 0.91340 0.94141 1.04348 RFO step: Lambda=-3.22878053D-08. 1 2 3 0.00144475 0.00000136 0.00000000 0.00000053 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 3.92730 3.06816 3.06583 3.53305 2.57880 2.44693 2.43476 2.79538 2.80999 2.67998 2.69820 2.71588 2.69856 2.65369 2.65542 2.65761 2.69026 2.68980 2.06610 2.64693 2.06880 2.06848 2.66542 2.06436 2.66673 2.06767 2.68552 2.68473 2.86595 2.07039 2.07056 2.66442 2.07076 2.66485 2.07068 2.08498 2.08582 2.09252 2.67311 2.06996 2.67305 2.07007 2.06996 1.83032 1.87993 1.76018 2.09837 1.90269 1.95674 1.99172 2.15514 2.05015 2.07784 2.10982 2.11826 2.05510 2.16229 2.08108 2.03668 2.07267 2.04504 2.16543 2.12576 2.03620 2.12094 2.10990 2.10921 2.06408 2.11360 2.11175 2.05730 2.11621 2.08591 2.08045 2.12316 2.04381 2.11595 2.04479 2.11378 2.12461 2.04764 2.10857 2.12687 2.07315 2.10380 2.10610 2.11942 2.07590 2.08779 2.11581 2.07925 2.08812 2.10952 2.09143 2.08169 2.10956 2.09142 2.08157 1.94880 1.94638 1.93168 1.88872 1.87388 1.87102 2.09894 2.08872 2.09548 2.09884 2.08910 2.09520 2.08543 2.09884 2.09891 1.77525 -0.47916 -2.53198 1.53514 -1.61655 -2.82774 0.30376 -0.46059 2.67091 1.69679 -1.53287 2.69763 -0.41886 -0.45505 2.71165 0.53295 -2.60928 -2.60439 0.53657 3.12783 0.02220 -0.01787 -3.12350 3.13179 0.02818 -0.00568 -3.10928 -0.09798 3.01729 3.12962 -0.03829 -3.04509 0.07194 0.01469 3.13172 3.11173 -0.03527 -0.01903 3.11716 -3.11651 0.00945 0.01441 3.14037 -3.12576 -0.01904 0.04087 -3.13560 3.13937 0.03353 -0.00161 -3.10745 -3.14104 0.03926 -0.00006 -3.10295 0.00681 -3.10921 3.11053 -0.00549 0.01234 3.14087 -3.12381 0.00472 -0.00290 3.13854 -3.12869 0.01276 -0.00202 -3.13047 -3.12604 0.02871 -0.00288 3.13886 3.12111 -0.02034 -2.71693 -0.60149 1.47978 0.44258 2.55802 -1.64390 0.00174 -3.13057 3.10778 -0.02454 0.00161 -3.12924 3.10471 -0.02614 -0.00018 3.14063 3.13210 -0.01028 -0.00148 3.14090 3.12933 -0.01148 0.00000 0.00002 -0.00005 0.00001 0.00003 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 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 0.00000 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 -0.00002 -0.00001 0.00003 -0.00001 -0.00005 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 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 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 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0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00003 -0.00002 0.00002 -0.00002 -0.00005 -0.00001 -0.00004 0.00000 -0.00058 0.00006 -0.00002 0.00008 0.00016 0.00003 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00004 -0.00006 0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00044 -0.00070 -0.00010 0.00027 0.00000 -0.00003 -0.00003 -0.00001 0.00004 -0.00005 0.00003 0.00002 -0.00008 -0.00002 0.00009 -0.00016 0.00009 0.00007 0.00012 -0.00002 -0.00009 -0.00006 0.00005 0.00001 0.00003 0.00001 -0.00004 -0.00003 0.00000 0.00003 -0.00002 -0.00004 0.00006 -0.00005 -0.00001 0.00006 -0.00004 0.00004 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00127 -0.00141 -0.00125 -0.00056 -0.00030 -0.00079 -0.00053 -0.00069 -0.00043 0.00083 0.00078 0.00037 0.00022 0.00028 0.00014 0.00019 0.00031 0.00031 0.00043 0.00012 0.00018 0.00001 0.00007 -0.00024 -0.00019 -0.00012 -0.00008 -0.00037 -0.00021 -0.00031 -0.00015 0.00010 0.00012 0.00004 0.00006 0.00020 0.00020 -0.00008 -0.00007 -0.00022 -0.00023 0.00005 0.00004 0.00028 0.00022 0.00013 0.00007 0.00006 0.00005 -0.00006 -0.00008 -0.00007 -0.00004 0.00005 0.00009 0.00009 0.00008 0.00005 0.00004 0.00005 0.00003 0.00005 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 -0.00005 -0.00002 -0.00004 -0.00002 0.00002 0.00003 -0.00209 -0.00210 -0.00215 -0.00215 -0.00216 -0.00221 0.00002 0.00000 0.00004 0.00002 0.00000 0.00000 -0.00004 -0.00004 0.00003 -0.00003 0.00005 0.00000 -0.00004 0.00002 -0.00004 0.00001 3.92672 3.06823 3.06581 3.53313 2.57895 2.44696 2.43476 2.79540 2.81002 2.67996 2.69821 2.71584 2.69850 2.65370 2.65538 2.65766 2.69025 2.68980 2.06611 2.64695 2.06880 2.06849 2.66543 2.06435 2.66675 2.06767 2.68553 2.68474 2.86595 2.07040 2.07056 2.66443 2.07077 2.66485 2.07068 2.08497 2.08584 2.09252 2.67312 2.06997 2.67305 2.07008 2.06996 1.83031 1.88038 1.75947 2.09826 1.90296 1.95674 1.99169 2.15511 2.05014 2.07788 2.10977 2.11829 2.05512 2.16221 2.08106 2.03677 2.07251 2.04512 2.16551 2.12588 2.03617 2.12085 2.10984 2.10926 2.06408 2.11362 2.11176 2.05726 2.11618 2.08591 2.08048 2.12314 2.04377 2.11601 2.04474 2.11377 2.12467 2.04759 2.10861 2.12687 2.07315 2.10378 2.10611 2.11943 2.07588 2.08780 2.11582 2.07927 2.08810 2.10952 2.09140 2.08171 2.10955 2.09144 2.08155 1.94882 1.94635 1.93169 1.88871 1.87392 1.87098 2.09894 2.08872 2.09548 2.09884 2.08910 2.09519 2.08543 2.09885 2.09891 1.77398 -0.48056 -2.53323 1.53458 -1.61685 -2.82853 0.30323 -0.46128 2.67048 1.69763 -1.53208 2.69800 -0.41863 -0.45476 2.71179 0.53314 -2.60896 -2.60408 0.53701 3.12795 0.02238 -0.01786 -3.12343 3.13155 0.02799 -0.00580 -3.10936 -0.09834 3.01708 3.12931 -0.03845 -3.04499 0.07206 0.01474 3.13178 3.11192 -0.03507 -0.01911 3.11708 -3.11673 0.00922 0.01446 3.14041 -3.12548 -0.01881 0.04100 -3.13553 3.13943 0.03357 -0.00167 -3.10752 -3.14111 0.03922 -0.00001 -3.10286 0.00690 -3.10913 3.11058 -0.00545 0.01239 3.14089 -3.12376 0.00474 -0.00289 3.13854 -3.12867 0.01276 -0.00202 -3.13044 -3.12609 0.02868 -0.00292 3.13884 3.12112 -0.02031 -2.71902 -0.60359 1.47763 0.44043 2.55586 -1.64611 0.00177 -3.13057 3.10782 -0.02452 0.00160 -3.12925 3.10467 -0.02618 -0.00015 3.14060 3.13215 -0.01028 -0.00152 3.14091 3.12929 -0.01146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000009 0.006466 0.001445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.657637e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 5 6 7 8 8 8 9 9 10 10 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 23 24 24 25 25 26 2 3 4 10 9 7 7 11 12 13 14 11 15 16 17 13 21 22 27 15 28 29 19 30 20 31 19 20 23 32 33 24 34 25 35 36 37 38 26 39 26 40 41 2.0782 1.6236 1.6224 1.8696 1.3646 1.2949 1.2884 1.4793 1.487 1.4182 1.4278 1.4372 1.428 1.4043 1.4052 1.4063 1.4236 1.4234 1.0933 1.4007 1.0948 1.0946 1.4105 1.0924 1.4112 1.0942 1.4211 1.4207 1.5166 1.0956 1.0957 1.41 1.0958 1.4102 1.0958 1.1033 1.1038 1.1073 1.4145 1.0954 1.4145 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 5 5 6 12 12 13 2 2 11 1 1 16 7 7 9 8 8 21 8 8 11 8 8 15 9 9 14 10 10 19 10 10 20 19 19 20 16 16 18 17 17 18 12 12 24 12 12 25 18 18 18 36 36 37 21 21 26 22 22 26 24 24 25 1 1 1 1 1 1 2 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 23 23 23 24 24 24 25 25 25 26 26 26 3 4 10 4 10 10 9 6 11 11 13 14 14 11 15 15 16 17 17 9 13 13 21 22 22 11 27 27 15 28 28 14 29 29 19 30 30 20 31 31 20 23 23 18 32 32 18 33 33 24 34 34 25 35 35 36 37 38 37 38 38 26 39 39 26 40 40 25 41 41 104.8698 107.7123 100.8506 120.2276 109.0163 112.1131 114.1171 123.4806 117.4648 119.0514 120.8838 121.3675 117.7483 123.89 119.237 116.6929 118.7551 117.172 124.0702 121.7973 116.6656 121.521 120.8883 120.8489 118.2628 121.1002 120.9942 117.8749 121.2501 119.5138 119.2008 121.6482 117.1014 121.2351 117.1576 121.1105 121.7311 117.3209 120.8124 121.8604 118.7829 120.5389 120.6704 121.4337 118.9403 119.6218 121.2272 119.1322 119.6406 120.8667 119.8301 119.2719 120.8688 119.8297 119.2649 111.6582 111.5192 110.6773 108.2156 107.3657 107.2014 120.2607 119.6749 120.0622 120.2547 119.6965 120.046 119.4862 120.2549 120.2588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 10 2 2 3 3 4 4 1 1 5 5 6 6 13 13 14 14 12 12 14 14 12 12 13 13 2 2 15 15 2 2 11 11 1 1 17 17 1 1 16 16 7 7 9 9 8 8 22 22 8 8 21 21 8 8 28 28 10 10 30 30 10 10 31 31 20 20 23 23 19 19 23 23 19 19 19 20 20 20 12 12 34 34 12 12 35 35 21 21 39 39 22 22 40 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 2 2 2 10 10 10 10 10 10 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 21 21 21 21 22 22 22 22 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 9 9 9 16 17 16 17 16 17 11 15 9 13 9 13 21 22 21 22 11 27 11 27 15 28 15 28 7 13 7 13 14 29 14 29 19 30 19 30 20 31 20 31 8 27 8 27 24 34 24 34 25 35 25 35 9 29 9 29 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 36 37 38 36 37 38 26 39 26 39 26 40 26 40 25 41 25 41 24 41 24 101.7145 -27.4537 -145.0721 87.9568 -92.6213 -162.0177 17.4042 -26.3897 153.0322 97.219 -87.8267 154.5627 -23.9988 -26.0722 155.3664 30.5359 -149.5005 -149.2203 30.7434 179.2115 1.2719 -1.0237 -178.9634 179.4383 1.6147 -0.3253 -178.1488 -5.6137 172.8782 179.3142 -2.1939 -174.4707 4.1218 0.8419 179.4344 178.2889 -2.0211 -1.0902 178.5999 -178.5627 0.5416 0.8255 179.9297 -179.0928 -1.0908 2.3415 -179.6565 179.8725 1.921 -0.0921 -178.0436 -179.9683 2.2494 -0.0037 -177.7859 0.3901 -178.1445 178.2203 -0.3143 0.707 179.9586 -178.981 0.2706 -0.1664 179.8252 -179.2607 0.7309 -0.1159 -179.3625 -179.1087 1.6448 -0.1651 179.8434 178.8263 -1.1653 -155.6687 -34.4628 84.7851 25.3577 146.5636 -94.1884 0.0998 -179.3686 178.0627 -1.4058 0.092 -179.2925 177.8867 -1.4978 -0.0103 179.9447 179.4561 -0.5889 -0.0848 179.9601 179.2975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.2719999999997 AuxInfo=1/0/N:23,26,24,25,21,22,19,20,14,16,17,15,13,18,12,8,10,11,9,7,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(10,11)(21,22)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1,24.1/rA:41SOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;;s2;s1;s7s9;s8;s8s11;s8;s9s14;s10;s10;;s16s18;s17s18;s12;s12;s18;s21;s22;s24s25;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.758171 0.000000 1.435884 2.550255 0.000000 1.429553 2.512127 2.478131 0.000000 5.628923 3.992789 6.513455 5.779348 0.000000 3.859642 2.472506 4.965351 4.102125 2.156194 0.000000 4.405913 2.785430 5.315969 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3.831626 2.472834 4.975809 3.665074 2.373110 2.387299 1.479253 2.459570 1.437181 4.861927 0.000000 6.954822 5.737452 7.588514 6.486581 5.084507 6.098567 4.980415 1.486983 4.377683 8.420140 3.821991 0.000000 5.049174 3.744354 6.059010 4.658000 2.755417 3.592686 2.456267 1.418185 2.481268 6.225786 1.406347 2.527306 0.000000 4.910149 3.697614 5.260057 4.851201 4.986252 5.071074 4.287810 1.427828 2.469859 6.502300 2.810109 2.541677 2.436289 0.000000 3.667026 2.409374 3.983237 3.934344 4.787259 4.312020 3.819025 2.464891 1.428016 5.226018 2.438966 3.829175 2.815362 1.400694 0.000000 2.827266 3.758297 4.113063 3.227870 5.259178 3.027261 4.287756 7.270865 4.707252 1.404270 4.977010 8.671521 6.311454 7.075798 5.931150 0.000000 2.805253 3.793005 3.082290 4.113174 6.868232 4.707312 5.740311 7.958371 5.094405 1.405188 5.948010 9.438674 7.323383 7.335304 5.973906 2.481412 0.000000 4.662101 5.472405 5.397162 5.485599 7.235992 5.166014 6.389038 9.428827 6.674846 2.792856 7.109070 10.873727 8.497314 9.101290 7.831263 2.469759 2.467499 0.000000 4.130525 4.945097 5.227505 4.611244 6.135673 4.062688 5.335578 8.559371 5.974258 2.401991 6.191526 9.955850 7.532184 8.394881 7.228724 1.410480 2.836820 1.421114 0.000000 4.117820 4.970588 4.476615 5.262686 7.540305 5.413584 6.543039 9.141623 6.278913 2.405454 6.984183 10.620548 8.385574 8.611140 7.262970 2.841058 1.411170 1.420700 2.445853 0.000000 7.929024 6.577018 8.721870 7.436279 5.014550 6.503015 5.269872 2.532056 5.250506 9.223878 4.401720 1.423622 3.014972 3.782320 4.953287 9.315367 10.281492 11.495329 10.517285 11.368650 0.000000 7.592100 6.586943 8.004243 7.066180 6.416088 7.220201 6.196509 2.531355 5.253770 9.217663 4.947061 1.423382 3.769557 3.029985 4.410043 9.580136 10.197632 11.805880 10.920341 11.457872 2.443715 0.000000 6.178259 6.915078 6.859835 6.953185 8.351361 6.420575 7.636880 10.842022 8.114722 4.309271 8.474662 12.274440 9.851838 10.561074 9.298585 3.855824 3.855675 1.516593 2.551448 2.552760 12.824448 13.251949 0.000000 9.271128 7.967269 10.015377 8.705674 6.276016 7.859516 6.625492 3.827794 6.630222 10.606015 5.799876 2.464601 4.403174 4.963666 6.230306 10.682111 11.673713 12.888515 11.886549 12.771393 1.409951 2.821317 14.213419 0.000000 8.984600 7.975712 9.397159 8.391320 7.443464 8.462264 7.383731 3.827514 6.633016 10.600532 6.223871 2.464612 4.950415 4.417828 5.808199 10.913520 11.600010 13.166164 12.244381 12.850947 2.821349 1.410176 14.600222 2.443674 0.000000 9.748227 8.589909 10.323734 9.136710 7.390286 8.749827 7.574947 4.340154 7.230836 11.238517 6.589229 2.853172 5.212774 5.226949 6.596662 11.421132 12.283720 13.671998 12.693878 13.463488 2.449296 2.449388 15.053173 1.414549 1.414515 0.000000 5.843002 4.614345 6.986033 5.299587 2.395828 3.831075 2.605836 2.191699 3.453418 6.858495 2.147321 2.765419 1.093334 3.441597 3.908112 6.739164 8.024674 8.947362 7.883113 8.990609 2.755738 4.089300 10.231726 4.054988 5.056482 5.049606 0.000000 5.661792 4.564018 5.749336 5.640819 6.052350 6.147246 5.382380 2.185704 3.452195 7.333574 3.904669 2.759594 3.431697 1.094763 2.157935 8.011688 8.073055 9.980149 9.339929 9.391487 4.081262 2.753879 11.453002 5.048145 4.051812 5.043140 4.356831 0.000000 3.605055 2.603364 3.466990 4.168750 5.746441 4.995378 4.698886 3.462438 2.159063 5.195473 3.423001 4.718934 3.909542 2.179484 1.094593 6.122517 5.726235 7.815732 7.386155 7.065788 5.907334 5.095123 9.287139 7.126006 6.469238 7.373287 5.002110 2.502484 0.000000 2.953521 3.762168 4.456077 2.824975 4.535790 2.369829 3.624301 6.710794 4.425085 2.179586 4.429330 8.041614 5.670075 6.690615 5.694057 1.092414 3.464300 3.466744 2.191704 3.933235 8.623751 8.971188 4.741847 9.957235 10.259211 10.711853 5.987618 7.672311 6.057093 0.000000 2.910819 3.830592 2.603971 4.394406 7.412932 5.337442 6.228354 7.967394 5.128401 2.178727 6.189840 9.440617 7.513194 7.167802 5.775876 3.463774 1.094162 3.467618 3.930702 2.195142 10.378752 10.096977 4.746131 11.754948 11.507138 12.276601 8.322141 7.786945 5.336610 4.354154 0.000000 4.991420 5.710218 6.206770 5.220643 6.180546 4.311242 5.566420 9.018382 6.611291 3.397208 6.612386 10.354509 7.884651 9.008615 7.931408 2.164569 3.932395 2.181526 1.095603 3.440095 10.803288 11.374514 2.756248 12.141648 12.652250 13.011244 8.093390 9.999833 8.198943 2.515356 5.026265 0.000000 4.972441 5.751976 5.055603 6.218989 8.509054 6.432278 7.518296 9.984912 7.097794 3.401467 7.894946 11.470899 9.293165 9.366481 7.988846 3.936746 2.167352 2.181429 3.440391 1.095692 12.243483 12.280284 2.758854 13.648457 13.681645 14.322827 9.938614 10.087158 7.682379 5.028890 2.522320 4.348114 0.000000 7.779271 6.308886 8.710887 7.353518 4.225612 5.953717 4.676309 2.751638 5.061056 8.893816 4.036588 2.186197 2.739836 4.078239 5.034319 8.881811 9.955063 10.991712 10.002079 10.951389 1.095799 3.441137 12.258248 2.167863 3.916744 3.436429 2.242333 4.589555 6.047201 8.188639 10.133597 10.227441 11.833755 0.000000 7.143078 6.329190 7.376940 6.644537 6.797424 7.262140 6.373317 2.750658 5.067521 8.870721 5.029160 2.185941 4.067494 2.754571 4.046071 9.352294 9.795191 11.552399 10.727493 11.110294 3.441076 1.095756 13.032482 3.916588 2.167953 3.436393 4.597631 2.248588 4.561305 8.805229 9.613051 11.256788 11.899787 4.354775 0.000000 6.670706 7.274995 7.174688 7.632226 8.975643 7.086515 8.248155 11.332837 8.541534 4.832617 9.006071 12.785749 10.399178 10.968163 9.664121 4.626094 4.097478 2.180023 3.440593 2.700851 13.352045 13.759533 1.103325 14.753199 15.123027 15.591929 10.834188 11.818632 9.566228 5.586869 4.815574 3.772726 2.483262 12.781298 13.523611 0.000000 6.675685 7.221538 7.543985 7.331250 8.094466 6.349203 7.534755 10.953906 8.340059 4.829765 8.526179 12.346710 9.864650 10.808050 9.609823 4.117306 4.603014 2.178627 2.732854 3.412322 12.780719 13.403208 1.103766 14.151993 14.716469 15.070365 10.136011 11.754292 9.710393 4.839081 5.560894 2.544358 3.729410 12.140175 13.270652 1.788011 0.000000 6.630758 7.625483 7.244017 7.276472 9.087315 7.087423 8.345380 11.514383 8.804792 4.801593 9.172965 12.939669 10.538547 11.219809 9.959548 4.321300 4.368558 2.170754 3.042397 3.111323 13.531667 13.864804 1.107316 14.910275 15.213070 15.707251 10.913975 12.097083 9.925374 5.156234 5.225364 3.129638 3.245740 13.004655 13.600907 1.781227 1.779703 0.000000 10.059017 8.688520 10.890571 9.492143 6.553250 8.352069 7.090628 4.702431 7.385166 11.286840 6.437486 3.452727 5.065262 5.906401 7.111127 11.269809 12.369507 13.442006 12.412269 13.403242 2.171875 3.916652 14.712378 1.095377 3.438367 2.180179 4.539081 6.056401 8.039704 10.518745 12.507250 12.595698 14.290428 2.488159 5.011963 15.258217 14.576376 15.433378 0.000000 9.582839 8.702893 9.860987 8.968641 8.448660 9.337405 8.313905 4.702231 7.389912 11.275152 7.105391 3.452892 5.893967 5.079843 6.446576 11.653434 12.244566 13.909907 13.012390 13.536674 3.916729 2.172357 15.368838 3.438307 1.095435 2.180021 6.065527 4.538855 6.986018 11.017442 12.090600 13.455087 14.346550 5.012175 2.488647 15.887934 15.536061 15.946833 4.346883 0.000000 10.828932 9.685124 11.389216 10.183307 8.365639 9.797841 8.614562 5.435530 8.326209 12.324777 7.668350 3.948548 6.283145 6.297234 7.675841 12.489075 13.376893 14.751869 13.757462 14.555992 3.442258 3.442416 16.126860 2.182244 2.182254 1.095376 6.056117 6.049739 8.426945 11.759817 13.367326 14.051652 15.417845 4.339675 4.339726 16.673490 16.127898 16.777365 2.515191 2.514985 0.000000 0.5446354 0.0774716 0.0708005 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= 272 272 273 273 273 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18145 NPrTT= 93255 LenC2= 13915 LenP2D= 42410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.05D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 270 270 271 271 271 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1559.23695197039 -1559.42563685676 -0.188684886370 -1552.66929434460 6.756342512163 -1559.72664650979 -7.057352165190 -1559.91190853805 -0.185262028259 -1559.57759566792 0.334312870126 -1560.02668366643 -0.449087998515 -1560.05569127588 -0.029007609442 -1560.05912431186 -0.003433035984 -1560.06145518979 -0.002330877933 -1560.06157105382 -0.000115864031 -1560.06159243123 -0.000021377408 -1560.06159550213 -0.000003070897 -1560.06159639126 -0.000000889136 -1560.06159585469 0.000000536570 -1560.06158019973 0.000015654965 -1560.06160451204 -0.000024312307 -1560.06160623339 -0.000001721354 -1560.06160632175 -0.000000088365 -1560.06160632561 -0.000000003858 -1560.06160632575 -0.000000000141 -1560.06160632582 -0.000000000071 -1560.06160632582 0.000000000000 -1560.06160633 23 1.556308963451e+03 -8.398881031147e+03 2.911962558838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 402653184 MDV= 402470307 LenX= 402470307 LenY= 402381062 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. 1.02259472e+00 5.88874753e-01 6.57316982e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 8 8 8 7 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 1 1 1 0.031271294 -0.086142228 0.073682584 0.016869808 -0.025613278 0.029368500 -0.031452820 0.181136821 0.080103178 -0.035795140 -0.027882983 -0.203506993 -0.052141102 -0.078913108 0.020951696 0.092401794 -0.003993642 -0.017258316 -0.034272667 0.057490117 -0.003029292 -0.007473671 0.006682857 -0.000931975 -0.016924767 -0.002079162 -0.001895725 0.062369055 -0.030036661 0.024769286 -0.017018017 0.012835433 -0.001680433 0.008659177 -0.000192790 0.000238314 0.007020166 -0.015191209 0.004514336 -0.009483258 0.002426875 -0.003665075 0.006417243 0.007581542 -0.000219678 -0.016813454 -0.012477249 -0.011165462 -0.009638378 0.019957772 -0.002146452 0.005457392 0.001101858 0.003159393 -0.001041002 -0.001687972 -0.000672856 0.003599230 -0.003241784 0.001002618 0.001308249 -0.004885007 0.003955624 0.001110908 0.004984518 -0.003846911 0.012773526 -0.006279024 0.005049379 -0.004979950 -0.005039193 0.008414067 -0.005523880 0.004591823 -0.008241730 -0.010594401 -0.000387321 0.000150061 0.001640563 0.002210299 -0.000615342 -0.000702019 0.000645943 0.000428935 0.000270806 -0.002249755 0.000435493 0.003136702 0.004344672 0.002481185 -0.001072767 0.000426631 0.000145335 0.000153553 -0.002763548 0.000431562 0.002505164 0.002487818 0.001307204 0.003031457 -0.001252054 0.003329510 0.002883727 0.001554018 -0.003562444 0.000797813 0.003281322 0.001152524 -0.001501988 -0.002686685 -0.000060449 0.002387836 -0.000439741 -0.002636158 -0.002215558 -0.001648548 0.003557211 -0.002433149 0.001507142 -0.003552743 -0.004987475 -0.000164517 0.000060038 0.203506993 0.032622421 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1560.17260713367 -1560.17262518720 -0.000018053536 -1560.17261721623 0.000007970977 -1560.17262533017 -0.000008113945 -1560.17262559184 -0.000000261663 -1560.17262561198 -0.000000020148 -1560.17262563388 -0.000000021899 -1560.17262563454 -0.000000000658 -1560.17262563469 -0.000000000150 -1560.17262563470 -0.000000000013 -1560.17262563 10 1.553601778038e+03 -8.265502405168e+03 2.847791959954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288620 IEndB= 288620 NGot= 402653184 MDV= 402470307 LenX= 402470307 LenY= 402381062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.296911 -18.801628 -18.799531 -18.796103 -18.790941 -18.788342 -14.212352 -9.993457 -9.981621 -9.972310 -9.950491 -9.947197 -9.943234 -9.940473 -9.939600 -9.937756 -9.937495 -9.934185 -9.933477 -9.931422 -9.923470 -9.922938 -9.922885 -9.922469 -9.922101 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5.281518 5.378587 13.862498 13.872807 13.828878 29.726557 57.411252 57.408208 57.406375 57.411952 57.413249 57.406354 57.407602 57.406548 57.402591 57.402672 57.398615 57.383482 57.396929 57.396520 57.400358 57.396755 57.384827 57.383542 57.377796 80.066750 105.856082 105.853895 105.851486 105.840213 105.838506 495.356120 1.553601778038D+03 PT15462.500S Wed Mar 7 15:55:49 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O N 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 H H H 1.066870 -0.443565 -0.528688 -0.487065 -0.188691 -0.179222 0.027219 0.394344 0.274095 -0.067846 0.197207 0.319617 -0.549817 -0.394742 -0.297772 -0.165985 -0.264375 0.489480 -0.389506 -0.373584 -0.404400 -0.407809 -0.814376 -0.225424 -0.224710 -0.240826 0.301571 0.258828 0.292426 0.316752 0.274501 0.258491 0.252839 0.252126 0.252354 0.233284 0.237747 0.247634 0.232929 0.232699 0.235390 0.00000 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1.05325 1.06299 1.06953 1.07647 1.07977 1.11239 1.11881 1.16228 1.17009 1.19099 1.19364 1.22285 1.25179 1.25613 1.29645 1.30579 1.32584 1.35851 1.40711 1.42504 1.44979 1.46977 1.49254 1.57764 1.72330 1.77632 5.06972 5.10473 5.14188 7.35699 22.23219 22.26549 22.41508 22.50500 22.52169 22.54017 22.54540 22.55413 22.58902 22.59701 22.61570 22.63045 22.66335 22.67722 22.68112 22.69304 22.74622 22.75470 22.77083 31.34022 41.39792 41.41855 41.45628 41.53859 41.56269 191.59305 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74112 1.22724 0.97914 1.00384 1.16667 0.57912 1.79741 1.79540 1.79667 0.20984 0.20828 0.20985 0.69533 0.69156 0.68493 0.54183 0.25577 0.45899 1.13266 0.85899 0.97349 0.92525 1.00485 1.33989 0.97681 0.25299 0.47076 0.40785 1.13289 0.85885 0.98568 1.01356 1.20995 0.84372 1.19606 0.48166 0.29419 0.47794 1.13290 0.85884 0.98713 1.01489 1.14774 1.11140 0.98610 0.45231 0.42847 0.36755 1.13277 0.85882 0.99127 0.93070 1.25281 1.01646 1.01513 0.39462 0.27149 0.34312 1.13274 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O N 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 H H H 0.956999 -0.343527 -0.494504 -0.487336 -0.207191 -0.193769 0.015692 0.417584 0.169927 -0.073436 0.292193 0.329065 -0.513593 -0.381581 -0.305335 -0.189736 -0.232607 0.454508 -0.374420 -0.368941 -0.375467 -0.376265 -0.797424 -0.235682 -0.232763 -0.233578 0.286709 0.248386 0.268897 0.301387 0.287585 0.248986 0.246959 0.243691 0.238035 0.230880 0.235247 0.244667 0.232714 0.231653 0.235390 0.00000 2.79277179e-02 1.49793753e-01 5.30995026e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0710 0.3807 1.3497 1.4041 -87.2154 -159.9989 -167.4463 -7.5666 9.3655 3.5976 51.0048 -21.7787 -29.2261 -7.5666 9.3655 3.5976 41.8609 -87.7266 6.2658 -42.4078 -62.9030 25.5439 -36.5609 -35.9574 0.6115 41.0715 -13298.1212 -1955.7959 -779.3161 -107.5994 421.2503 -217.1943 317.2484 -65.7386 247.7991 -2945.9820 -3060.8556 -461.5671 -32.5339 19.9778 -56.5238 0 -1560.1726256 9.779E-9 1.329E-5 37.9208046,-16.1919468,-21.7288579,-5.625598,6.9630354,2.6747026 C01 [X(C19H15N1O5S1)] 0.0279277 0.1497938 0.530995 @ -0.000046516 -0.000041843 -0.000031564 0.000040500 0.000021138 0.000040627 -0.000007471 0.000023277 -0.000002565 0.000029126 0.000037784 0.000033662 -0.000005294 -0.000022661 -0.000003774 0.000009178 -0.000010340 0.000002312 -0.000005160 0.000007893 -0.000015571 0.000004690 -0.000010574 -0.000007981 -0.000040957 -0.000017097 -0.000035346 0.000026220 0.000013665 0.000012404 0.000020542 0.000007918 0.000007800 0.000000628 0.000009674 0.000006667 -0.000016197 0.000009288 0.000000770 -0.000000659 0.000006770 0.000006481 -0.000003365 0.000000217 0.000004756 -0.000008713 -0.000018302 0.000002225 -0.000012711 -0.000009992 0.000000346 0.000001463 0.000001482 0.000001074 -0.000000349 0.000009285 -0.000011150 -0.000001932 -0.000004484 0.000018638 0.000000011 -0.000002059 -0.000005189 0.000000257 -0.000003663 0.000000610 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AuxInfo=1/0/N:26,24,25,21,22,14,15,13,12,8,11,9,7,2,5,6;23,19,20,16,17,18,10,3,4,1/E:(2,3)(4,5)(15,16);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:41S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;;s2;s1;s7s9;s8;s8s11;s8;s9s14;s10;s10;;s16s18;s17s18;s12;s12;s18;s21;s22;s24s25;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000262385 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H15NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.2719999999997 0 1 AuxInfo=1/0/N:26,24,25,21,22,14,15,13,12,8,11,9,7,2,5,6;23,19,20,16,17,18,10,3,4,1/E:(2,3)(4,5)(15,16);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:41S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;;s2;s1;s7s9;s8;s8s11;s8;s9s14;s10;s10;;s16s18;s17s18;s12;s12;s18;s21;s22;s24s25;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21211.inp" -scrdir="/scratch/" chk=000262385-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262385 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 32 16 16 16 16 16 14 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000334 0.000052 0.084655 0.023969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.991405e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2303.9360732182 298 696 298 96 96 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.2719999999997 AuxInfo=1/0/N:26,24,25,21,22,14,15,13,12,8,11,9,7,2,5,6;23,19,20,16,17,18,10,3,4,1/E:(2,3)(4,5)(15,16);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:41S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;;s2;s1;s7s9;s8;s8s11;s8;s9s14;s10;s10;;s16s18;s17s18;s12;s12;s18;s21;s22;s24s25;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.078237 0.000000 1.623601 2.947364 0.000000 1.622367 3.000453 2.814309 0.000000 5.362347 4.192528 6.798156 5.048295 0.000000 3.374561 2.789956 4.934712 3.242818 2.275381 0.000000 4.075993 2.982437 5.504969 3.847795 1.294859 1.288419 0.000000 5.523576 4.251164 6.205225 5.192228 4.162091 4.810148 3.779903 0.000000 2.915296 1.364641 3.758345 3.211975 3.657417 2.912232 2.548349 2.890716 0.000000 1.869610 3.045882 2.847751 2.900194 5.718444 3.481817 4.568589 6.962911 4.195222 0.000000 3.831626 2.472833 4.975809 3.665074 2.373110 2.387299 1.479253 2.459570 1.437182 4.861927 0.000000 6.954822 5.737452 7.588514 6.486582 5.084507 6.098567 4.980416 1.486982 4.377683 8.420140 3.821991 0.000000 5.049174 3.744354 6.059009 4.658000 2.755417 3.592686 2.456267 1.418185 2.481268 6.225786 1.406347 2.527306 0.000000 4.910150 3.697614 5.260057 4.851202 4.986252 5.071074 4.287811 1.427829 2.469860 6.502300 2.810109 2.541677 2.436289 0.000000 3.667027 2.409374 3.983237 3.934344 4.787258 4.312020 3.819025 2.464891 1.428016 5.226018 2.438966 3.829174 2.815362 1.400694 0.000000 2.827266 3.758298 4.113064 3.227869 5.259178 3.027261 4.287756 7.270865 4.707252 1.404270 4.977009 8.671521 6.311454 7.075799 5.931150 0.000000 2.805253 3.793005 3.082290 4.113174 6.868231 4.707312 5.740310 7.958372 5.094405 1.405188 5.948010 9.438673 7.323383 7.335304 5.973907 2.481412 0.000000 4.662100 5.472405 5.397162 5.485598 7.235992 5.166014 6.389038 9.428827 6.674846 2.792856 7.109070 10.873727 8.497314 9.101291 7.831263 2.469759 2.467498 0.000000 4.130525 4.945097 5.227506 4.611244 6.135673 4.062688 5.335577 8.559371 5.974258 2.401991 6.191526 9.955849 7.532183 8.394882 7.228724 1.410480 2.836820 1.421114 0.000000 4.117821 4.970589 4.476616 5.262685 7.540305 5.413584 6.543039 9.141623 6.278913 2.405454 6.984183 10.620548 8.385574 8.611140 7.262970 2.841058 1.411171 1.420700 2.445853 0.000000 7.929024 6.577018 8.721871 7.436280 5.014550 6.503015 5.269872 2.532056 5.250507 9.223879 4.401721 1.423622 3.014973 3.782320 4.953287 9.315367 10.281493 11.495330 10.517285 11.368651 0.000000 7.592100 6.586942 8.004242 7.066180 6.416087 7.220201 6.196510 2.531354 5.253770 9.217663 4.947061 1.423382 3.769557 3.029984 4.410042 9.580136 10.197632 11.805879 10.920341 11.457872 2.443715 0.000000 6.178259 6.915078 6.859835 6.953185 8.351360 6.420575 7.636880 10.842022 8.114721 4.309270 8.474661 12.274440 9.851838 10.561074 9.298585 3.855824 3.855674 1.516593 2.551448 2.552760 12.824448 13.251949 0.000000 9.271129 7.967269 10.015378 8.705675 6.276017 7.859516 6.625493 3.827794 6.630223 10.606016 5.799877 2.464602 4.403175 4.963666 6.230306 10.682112 11.673714 12.888516 11.886549 12.771393 1.409951 2.821318 14.213419 0.000000 8.984600 7.975712 9.397160 8.391321 7.443465 8.462264 7.383731 3.827515 6.633017 10.600533 6.223872 2.464612 4.950416 4.417828 5.808199 10.913520 11.600010 13.166164 12.244381 12.850947 2.821349 1.410177 14.600222 2.443675 0.000000 9.748227 8.589909 10.323733 9.136710 7.390286 8.749827 7.574947 4.340153 7.230837 11.238517 6.589229 2.853172 5.212774 5.226948 6.596661 11.421132 12.283720 13.671997 12.693878 13.463488 2.449296 2.449388 15.053172 1.414549 1.414514 0.000000 5.843003 4.614345 6.986033 5.299587 2.395828 3.831075 2.605837 2.191698 3.453419 6.858495 2.147321 2.765419 1.093334 3.441597 3.908111 6.739164 8.024674 8.947362 7.883113 8.990609 2.755738 4.089300 10.231726 4.054988 5.056482 5.049606 0.000000 5.661793 4.564018 5.749336 5.640820 6.052350 6.147247 5.382381 2.185705 3.452196 7.333575 3.904670 2.759594 3.431698 1.094763 2.157936 8.011689 8.073056 9.980150 9.339929 9.391488 4.081262 2.753879 11.453002 5.048145 4.051812 5.043140 4.356831 0.000000 3.605055 2.603364 3.466991 4.168751 5.746441 4.995379 4.698887 3.462439 2.159063 5.195473 3.423001 4.718934 3.909542 2.179485 1.094594 6.122518 5.726236 7.815732 7.386155 7.065789 5.907334 5.095122 9.287140 7.126007 6.469238 7.373286 5.002110 2.502484 0.000000 2.953520 3.762167 4.456077 2.824974 4.535790 2.369829 3.624301 6.710795 4.425084 2.179586 4.429330 8.041614 5.670075 6.690616 5.694057 1.092413 3.464300 3.466744 2.191704 3.933235 8.623752 8.971188 4.741847 9.957236 10.259211 10.711853 5.987619 7.672312 6.057094 0.000000 2.910819 3.830593 2.603971 4.394406 7.412933 5.337442 6.228354 7.967394 5.128401 2.178727 6.189840 9.440616 7.513194 7.167803 5.775877 3.463775 1.094163 3.467618 3.930703 2.195143 10.378753 10.096976 4.746132 11.754949 11.507138 12.276601 8.322141 7.786945 5.336611 4.354154 0.000000 4.991420 5.710219 6.206770 5.220643 6.180547 4.311243 5.566420 9.018383 6.611291 3.397208 6.612386 10.354509 7.884651 9.008615 7.931408 2.164569 3.932394 2.181526 1.095603 3.440095 10.803288 11.374514 2.756247 12.141648 12.652250 13.011244 8.093391 9.999834 8.198944 2.515356 5.026266 0.000000 4.972441 5.751976 5.055603 6.218988 8.509053 6.432277 7.518295 9.984912 7.097793 3.401466 7.894946 11.470898 9.293164 9.366481 7.988846 3.936745 2.167351 2.181429 3.440391 1.095691 12.243483 12.280283 2.758853 13.648456 13.681645 14.322826 9.938614 10.087158 7.682379 5.028889 2.522320 4.348113 0.000000 7.779271 6.308886 8.710887 7.353518 4.225612 5.953717 4.676309 2.751637 5.061056 8.893816 4.036588 2.186197 2.739837 4.078239 5.034318 8.881811 9.955063 10.991712 10.002079 10.951389 1.095799 3.441137 12.258248 2.167863 3.916744 3.436429 2.242333 4.589555 6.047201 8.188640 10.133597 10.227441 11.833755 0.000000 7.143078 6.329190 7.376940 6.644537 6.797423 7.262140 6.373317 2.750657 5.067521 8.870721 5.029160 2.185941 4.067494 2.754571 4.046070 9.352293 9.795191 11.552399 10.727493 11.110294 3.441076 1.095755 13.032482 3.916589 2.167954 3.436393 4.597631 2.248588 4.561305 8.805229 9.613050 11.256788 11.899786 4.354775 0.000000 6.670706 7.274995 7.174688 7.632226 8.975643 7.086515 8.248154 11.332837 8.541534 4.832617 9.006070 12.785749 10.399178 10.968163 9.664121 4.626094 4.097478 2.180023 3.440593 2.700851 13.352045 13.759533 1.103324 14.753199 15.123027 15.591929 10.834188 11.818633 9.566228 5.586869 4.815575 3.772726 2.483262 12.781298 13.523610 0.000000 6.675684 7.221538 7.543984 7.331249 8.094466 6.349203 7.534754 10.953906 8.340058 4.829764 8.526178 12.346710 9.864650 10.808050 9.609823 4.117306 4.603013 2.178627 2.732853 3.412321 12.780719 13.403207 1.103765 14.151994 14.716469 15.070365 10.136011 11.754292 9.710394 4.839081 5.560895 2.544357 3.729410 12.140175 13.270651 1.788010 0.000000 6.630758 7.625483 7.244018 7.276472 9.087315 7.087424 8.345379 11.514383 8.804792 4.801593 9.172965 12.939669 10.538546 11.219809 9.959549 4.321300 4.368558 2.170754 3.042397 3.111323 13.531668 13.864804 1.107316 14.910275 15.213070 15.707251 10.913975 12.097083 9.925374 5.156233 5.225364 3.129638 3.245740 13.004656 13.600907 1.781227 1.779702 0.000000 10.059018 8.688519 10.890571 9.492144 6.553250 8.352068 7.090629 4.702430 7.385166 11.286840 6.437487 3.452728 5.065262 5.906400 7.111126 11.269809 12.369507 13.442006 12.412269 13.403242 2.171874 3.916652 14.712378 1.095377 3.438367 2.180179 4.539081 6.056401 8.039704 10.518745 12.507250 12.595698 14.290428 2.488159 5.011964 15.258217 14.576376 15.433379 0.000000 9.582839 8.702893 9.860987 8.968641 8.448659 9.337405 8.313905 4.702231 7.389912 11.275152 7.105391 3.452892 5.893967 5.079842 6.446576 11.653434 12.244566 13.909906 13.012390 13.536674 3.916729 2.172357 15.368838 3.438307 1.095435 2.180021 6.065526 4.538855 6.986017 11.017442 12.090600 13.455087 14.346549 5.012175 2.488647 15.887934 15.536060 15.946833 4.346883 0.000000 10.828932 9.685123 11.389216 10.183307 8.365639 9.797840 8.614562 5.435529 8.326209 12.324778 7.668351 3.948548 6.283145 6.297233 7.675841 12.489076 13.376893 14.751868 13.757462 14.555992 3.442258 3.442417 16.126859 2.182243 2.182254 1.095376 6.056117 6.049739 8.426945 11.759817 13.367326 14.051652 15.417845 4.339675 4.339726 16.673490 16.127897 16.777365 2.515191 2.514986 0.000000 C19H15NO5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.2719999999997 AuxInfo=1/0/N:26,24,25,21,22,14,15,13,12,8,11,9,7,2,5,6;23,19,20,16,17,18,10,3,4,1/E:(2,3)(4,5)(15,16);(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:41S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;;s2;s1;s7s9;s8;s8s11;s8;s9s14;s10;s10;;s16s18;s17s18;s12;s12;s18;s21;s22;s24s25;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5446354 0.0774716 0.0708005 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= 18145 NPrTT= 93255 LenC2= 13915 LenP2D= 42410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.05D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 271 271 271 271 271 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1559.27821965115 -1559.39214890921 -0.113929258059 -1549.01339481204 10.378754097170 -1559.40602515450 -10.392630342454 -1559.87680307016 -0.470777915665 -1559.78415066685 0.092652403317 -1559.83702706790 -0.052876401054 -1560.13004893360 -0.293021865697 -1560.15215219006 -0.022103256468 -1560.16851974511 -0.016367555045 -1560.17160388907 -0.003084143964 -1560.17214885479 -0.000544965719 -1560.17247922247 -0.000330367678 -1560.17259025455 -0.000111032082 -1560.17261474731 -0.000024492752 -1560.17262471217 -0.000009964864 -1560.17272209222 -0.000097380047 -1560.17272638158 -0.000004289365 -1560.17270750482 0.000018876764 -1560.17272869015 -0.000021185332 -1560.17273068483 -0.000001994683 -1560.17273080113 -0.000000116296 -1560.17273080792 -0.000000006788 -1560.17273080812 -0.000000000205 -1560.17273080842 -0.000000000303 -1560.17273080852 -0.000000000092 -1560.17273081 26 1.553601236642e+03 -8.265501703119e+03 2.847791662450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289108 IEndB= 289108 NGot= 939524096 MDV= 939340731 LenX= 939340731 LenY= 939251486 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523384 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= 640000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 3.11D+03 4.60D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.21D+03 6.88D+00. 123 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 4.20D+00 2.89D-01. 123 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 4.91D-03 5.72D-03. 109 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.62D-06 7.94D-05. 25 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.19D-10 5.89D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 1.56D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 629 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 341.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 625.904 -11.092 258.457 -6.711 8.410 141.028 1206.956 -148.759 690.588 22.864 24.775 345.013 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5452.800S Wed Mar 7 16:19:50 2018 -88.29692 -18.80165 -18.79954 -18.79612 -18.79094 -18.78835 -14.21236 -9.99348 -9.98164 -9.97231 -9.95050 -9.94720 -9.94323 -9.94048 -9.93960 -9.93776 -9.93748 -9.93419 -9.93348 -9.93142 -9.92346 -9.92293 -9.92287 -9.92246 -9.92209 -9.91134 -7.88899 -5.90938 -5.90702 -5.90542 -1.11019 -0.98970 -0.95427 -0.94272 -0.89913 -0.81903 -0.81566 -0.79205 -0.74967 -0.74158 -0.71875 -0.70796 -0.69200 -0.67636 -0.66976 -0.64274 -0.61547 -0.58424 -0.58131 -0.57179 -0.55360 -0.54546 -0.53017 -0.50095 -0.49137 -0.47340 -0.47255 -0.46747 -0.45904 -0.44931 -0.43723 -0.43624 -0.43166 -0.42214 -0.41179 -0.41108 -0.40841 -0.40721 -0.40408 -0.39426 -0.39021 -0.38600 -0.36813 -0.36124 -0.35731 -0.34937 -0.34763 -0.34131 -0.33724 -0.32795 -0.32197 -0.31483 -0.30452 -0.27429 -0.27074 -0.26764 -0.26591 -0.26201 -0.25566 -0.25406 -0.25286 -0.25097 -0.24286 -0.23971 -0.23012 -0.21801 -0.15948 -0.13170 -0.08702 -0.07722 -0.06530 -0.05945 -0.05145 -0.04041 -0.02135 0.00131 0.00830 0.05072 0.06631 0.07038 0.07976 0.08253 0.09325 0.09631 0.10265 0.11695 0.11899 0.12109 0.12416 0.12891 0.13395 0.13669 0.14119 0.14755 0.15903 0.16299 0.16559 0.16984 0.17385 0.18074 0.18803 0.19982 0.20227 0.20456 0.20878 0.21943 0.22847 0.23102 0.23970 0.24447 0.24801 0.26344 0.26552 0.26806 0.27276 0.28008 0.28792 0.29659 0.30058 0.30684 0.31074 0.31537 0.31754 0.32169 0.32525 0.33199 0.33857 0.34325 0.34526 0.34982 0.35062 0.35466 0.36087 0.36326 0.36425 0.36757 0.36947 0.37217 0.38013 0.38316 0.38570 0.39480 0.39842 0.40256 0.40407 0.40605 0.41143 0.41811 0.42696 0.43260 0.44147 0.45316 0.45544 0.46718 0.47199 0.48184 0.48415 0.49143 0.49481 0.50795 0.51702 0.53210 0.54907 0.55078 0.56401 0.56821 0.58395 0.59797 0.59900 0.60195 0.60717 0.60894 0.61840 0.62669 0.63106 0.64130 0.64869 0.65596 0.66758 0.68000 0.69509 0.69981 0.71200 0.72096 0.72306 0.73423 0.74543 0.76386 0.77240 0.78292 0.80118 0.80539 0.81699 0.84403 0.86223 0.87797 0.88670 0.90413 0.90909 0.92261 0.92314 0.93103 0.94462 0.95022 0.95482 0.97761 0.98070 0.98405 0.99373 1.01490 1.02087 1.02583 1.05323 1.06299 1.06953 1.07646 1.07975 1.11239 1.11881 1.16231 1.17009 1.19101 1.19364 1.22287 1.25183 1.25613 1.29645 1.30577 1.32583 1.35850 1.40706 1.42504 1.44977 1.46977 1.49255 1.57765 1.72327 1.77629 5.06973 5.10471 5.14185 7.35699 22.23218 22.26549 22.41508 22.50500 22.52169 22.54018 22.54540 22.55412 22.58902 22.59701 22.61569 22.63045 22.66336 22.67722 22.68111 22.69303 22.74622 22.75470 22.77083 31.34021 41.39792 41.41855 41.45626 41.53857 41.56267 191.59304 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O N 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 H H H 0.956560 -0.343252 -0.494388 -0.487145 -0.207178 -0.193744 0.015774 0.417444 0.169494 -0.073227 0.292008 0.329239 -0.513531 -0.381522 -0.305102 -0.189971 -0.232536 0.454529 -0.374474 -0.368935 -0.375547 -0.376254 -0.797426 -0.235688 -0.232832 -0.233557 0.286678 0.248386 0.268900 0.301459 0.287617 0.249006 0.246942 0.243689 0.238023 0.230880 0.235253 0.244672 0.232707 0.231683 0.235368 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O O N C C C C C C C C C C C C C C C C C C C 0.956560 -0.343252 -0.494388 -0.487145 -0.207178 -0.193744 0.015774 0.417444 0.169494 -0.073227 0.292008 0.329239 -0.226853 -0.133136 -0.036202 0.111488 0.055081 0.454529 -0.125468 -0.121994 -0.131858 -0.138231 -0.086621 -0.002981 -0.001149 0.001811 0.00000 3.53022343e-02 5.14182755e-02 -5.48876475e-01 6.25904360e+02 -1.10915093e+01 2.58456605e+02 -6.71097038e+00 8.41029039e+00 1.41027825e+02 -0.0010 0.0013 0.0016 1.5400 4.4772 11.4905 15.5012 18.9038 29.2243 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4428 18.2231 29.1783 41.8337 43.2831 49.2582 57.1094 67.3586 90.6327 98.8295 119.7623 128.7908 137.2439 148.8058 181.4382 220.5590 223.9023 264.0945 276.5833 286.9476 301.1671 310.7379 358.1246 377.5829 382.1313 398.3621 403.6109 407.1353 420.4608 435.3677 443.4624 497.0503 505.9638 557.6433 571.4765 585.5282 601.0355 616.3844 619.7164 657.7280 688.8373 698.8435 700.3933 719.7338 747.8068 767.7327 777.3454 781.6758 820.6798 823.3262 837.4599 848.7420 855.9896 873.6737 916.7592 928.8876 948.4754 957.6807 976.0792 978.3842 980.8480 986.4537 989.4702 992.5269 997.9825 1016.3814 1044.6671 1047.4502 1048.6734 1065.2265 1089.2650 1124.5353 1141.4370 1176.5997 1190.1252 1196.0741 1206.9984 1220.6425 1229.2214 1248.1418 1297.1799 1302.3162 1313.5032 1344.5283 1363.1619 1377.4540 1382.8217 1394.9621 1398.9720 1427.4884 1438.2556 1456.4956 1469.6163 1470.3471 1474.8840 1498.8834 1528.5509 1584.1528 1589.2993 1590.4169 1599.5592 1612.0027 2981.2369 3064.2894 3094.9972 3128.3387 3131.9898 3140.7200 3143.5419 3144.0020 3149.0937 3154.0129 3169.1541 3169.2688 3171.2913 3174.6486 3188.3744 6.4602 5.6823 7.8831 1.4781 2.1701 4.6975 4.5390 7.6207 8.7459 6.3404 4.8453 5.4849 6.4312 14.3515 7.1095 7.2170 7.8517 7.2709 6.3931 5.7254 5.3751 9.6358 7.5756 3.8296 5.4405 7.2967 2.8638 2.9201 8.3550 4.3939 7.8499 3.4573 3.4204 4.3847 6.4849 6.1070 4.7251 6.2001 6.9452 7.9869 5.9270 1.6967 3.2859 7.4916 4.2338 2.6094 4.1382 4.0301 1.4488 7.9049 1.2496 1.2722 1.6400 5.7001 1.4299 1.5306 14.4153 1.3093 1.4640 1.3947 1.4419 5.1431 4.2499 1.4626 1.3276 3.8163 1.9122 2.4276 1.6019 3.7436 1.6208 1.2922 1.5155 1.0549 1.1334 1.3328 3.7942 3.1326 4.9973 1.4862 2.4210 1.2585 1.6407 2.3134 10.5161 7.2748 6.1270 2.8937 1.2313 5.2431 2.4836 2.3957 1.1476 2.0877 1.0724 2.7931 6.4803 5.9560 6.7159 6.0269 6.1138 6.0780 1.0392 1.0944 1.1002 1.0849 1.0876 1.0895 1.0919 1.0908 1.0888 1.0961 1.1011 1.0964 1.0933 1.0947 1.0953 0.0009 0.0011 0.0040 0.0015 0.0024 0.0067 0.0087 0.0204 0.0423 0.0365 0.0409 0.0536 0.0714 0.1872 0.1379 0.2069 0.2319 0.2988 0.2881 0.2778 0.2872 0.5482 0.5725 0.3217 0.4681 0.6822 0.2749 0.2852 0.8703 0.4907 0.9096 0.5033 0.5159 0.8033 1.2478 1.2336 1.0057 1.3879 1.5715 2.0357 1.6570 0.4882 0.9497 2.2865 1.3950 0.9062 1.4733 1.4508 0.5749 3.1571 0.5164 0.5399 0.7080 2.5635 0.7081 0.7781 7.6406 0.7075 0.8218 0.7866 0.8173 2.9487 2.4515 0.8489 0.7790 2.3228 1.2295 1.5693 1.0379 2.5028 1.1331 0.9628 1.1633 0.8604 0.9458 1.1234 3.2567 2.7500 4.4489 1.3641 2.4002 1.2576 1.6678 2.4640 11.5133 8.1325 6.9028 3.3176 1.4198 6.2949 3.0270 2.9943 1.4603 2.6593 1.3744 3.6972 8.9209 8.8064 9.9946 8.9818 9.2164 9.3056 5.4419 6.0545 6.2092 6.2558 6.2861 6.3321 6.3572 6.3526 6.3618 6.4242 6.5155 6.4886 6.4785 6.5006 6.5600 2.3810 2.3685 0.4944 0.6728 0.0479 1.1039 0.3069 0.8548 0.6022 3.4382 0.6160 0.7969 0.8264 1.0375 7.0483 7.3931 16.0408 13.6438 9.7641 4.0195 1.0936 0.1690 22.5555 3.2704 9.7612 17.9905 5.1929 1.2187 97.8929 5.3210 25.8700 76.8689 30.2530 0.5507 7.5739 35.5666 11.4615 1.6872 0.8660 10.2427 3.9118 52.2176 0.6403 8.3273 2.1760 34.6779 11.8987 22.0772 77.4183 44.7048 1.7228 2.5624 35.9719 5.6222 12.2743 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