Gaussian 09 GINC-KIMIK2072 CBGUSER 000190086 EM64L-G09RevD.01 23-Oct-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 312.2584999999998 0 1 AuxInfo=1/0/N:12,22,18,19,14,15,20,21,16,17,8,9,10,11,23,7,13,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,20.1,21.1/rA:43SOO1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s2;s5s7;s2s7;s5;s10;s10;s1;s11;s11;s13;s13;s14;s15;s16;s17;s18s19;s6s20s21;s7;s8;s8;s9;s9;s10;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10746.inp" -scrdir="/scratch/" chk=000190086.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 000190086 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 32 16 16 16 14 14 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R44 R45 1 1 1 1 2 2 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 3 4 5 13 7 9 8 10 23 42 43 8 9 24 25 26 27 28 11 12 29 14 15 30 31 32 16 17 18 33 19 34 20 35 21 36 22 37 22 38 23 39 23 40 41 1.4527 1.4595 1.7267 1.71 1.4686 1.4635 1.4813 1.4915 1.3949 1.0065 1.0062 1.5212 1.5022 1.0975 1.1261 1.1169 1.0867 1.0897 1.5256 1.5302 1.1298 1.4034 1.4005 1.0969 1.0952 1.1043 1.4036 1.4034 1.3976 1.088 1.3976 1.0993 1.3887 1.1035 1.3876 1.0984 1.3985 1.088 1.3983 1.0891 1.4168 1.0863 1.4188 1.0854 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 3 3 3 4 4 5 1 1 8 23 23 42 2 2 8 8 9 5 5 5 7 7 25 2 2 7 7 27 5 5 5 11 11 12 10 10 14 10 10 10 30 30 31 1 1 16 11 11 18 11 11 19 13 13 20 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 6 6 20 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 4 5 13 5 13 13 8 10 10 42 43 43 8 24 9 24 24 7 25 26 25 26 26 27 28 27 28 28 11 12 29 12 29 29 14 15 15 30 31 32 31 32 32 16 17 17 18 33 33 19 34 34 20 35 35 21 36 36 22 37 37 22 38 38 23 39 39 23 40 40 19 41 41 20 21 21 118.2493 105.526 110.7433 108.9303 108.6266 103.7466 116.98 123.2004 114.467 119.3855 119.4663 114.9298 116.5757 112.0336 123.9765 113.665 118.7742 112.7902 110.3159 111.092 107.9253 108.9585 105.4484 114.2291 114.0636 120.6328 120.6887 114.8243 112.5801 111.3052 105.5865 111.1383 108.3535 107.5536 118.8001 121.7415 119.4581 110.3117 112.0235 112.3984 107.7537 106.2757 107.8004 120.495 119.8498 119.6426 120.2707 120.2499 119.4788 120.1713 120.0449 119.7835 120.6943 120.0969 119.2066 120.921 119.5168 119.5617 120.085 119.9249 119.9901 120.2563 119.662 120.0817 119.4282 119.9574 120.6139 119.2148 120.3026 120.4822 119.7585 120.1154 120.1261 119.9563 119.8825 120.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3 3 4 4 13 13 3 3 4 4 5 5 1 1 1 10 10 10 1 1 1 8 8 8 42 42 43 43 2 2 2 9 9 9 24 24 24 8 8 24 24 5 5 12 12 29 29 5 5 5 11 11 11 29 29 29 10 10 15 15 10 10 14 14 1 1 17 17 1 1 16 16 11 11 33 33 11 11 34 34 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 16 16 39 39 17 17 40 40 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 5 5 5 13 13 13 13 13 13 8 8 8 8 8 8 10 10 10 10 10 10 23 23 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 8 10 8 10 8 10 16 17 16 17 16 17 7 25 26 7 25 26 11 12 29 11 12 29 20 21 20 21 5 25 26 5 25 26 5 25 26 27 28 27 28 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 18 33 18 33 19 34 19 34 20 35 20 35 21 36 21 36 22 37 22 37 22 38 22 38 23 39 23 39 23 40 23 40 19 41 19 41 18 41 18 41 6 21 6 21 6 20 6 20 -7.0322 145.6604 -134.9552 17.7374 109.4806 -97.8268 49.5778 -129.1231 -178.9891 2.31 -63.2101 118.089 -119.1004 1.666 118.2324 85.8446 -153.3889 -36.8226 -86.8912 38.6568 155.0717 66.4183 -168.0336 -51.6187 -15.8455 167.0194 -166.7477 16.1171 72.3216 -49.8003 -163.8255 3.2413 -118.8806 127.0942 -155.0528 82.8253 -31.1999 -155.2819 1.4743 1.9837 158.7399 -112.2506 67.9567 122.1108 -57.6819 4.1444 -175.6483 173.2634 53.2329 -68.3266 -60.3909 179.5787 58.0191 58.0587 -61.9717 176.4687 -179.7983 -0.0898 -0.0008 179.7077 179.8856 -0.3308 0.0943 179.8779 -178.7705 1.7705 -0.0669 -179.5259 178.7229 -1.0143 0.0108 -179.7264 -0.0931 179.9006 -179.8038 0.1899 -0.0944 179.8099 -179.8786 0.0257 0.0165 -179.7052 179.4803 -0.2413 0.0932 179.8707 179.8303 -0.3922 0.0933 -179.896 -179.9004 0.1103 0.0002 179.9895 -179.9036 0.0856 -177.0402 0.0887 2.6796 179.8085 176.9879 -0.1431 -2.7892 -179.9202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 258 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 43 43 43 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= 16653 NPrTT= 83978 LenC2= 14604 LenP2D= 45640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.28D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00363 0.00460 0.00757 0.01070 0.01230 0.01444 0.01491 0.01513 0.01760 0.01830 0.01880 0.01927 0.02025 0.02057 0.02069 0.02086 0.02102 0.02107 0.02110 0.02111 0.02114 0.02118 0.02133 0.02151 0.02168 0.02330 0.02656 0.03002 0.03206 0.04631 0.04986 0.05163 0.05517 0.05689 0.05774 0.05884 0.06678 0.08877 0.09580 0.10373 0.12192 0.12634 0.13099 0.13325 0.15643 0.15714 0.15939 0.15988 0.15992 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16007 0.16020 0.16023 0.16055 0.16104 0.16501 0.18495 0.19085 0.19774 0.20972 0.21449 0.21933 0.22002 0.22006 0.22391 0.23389 0.23645 0.23722 0.25003 0.25287 0.26763 0.28471 0.29022 0.29629 0.30077 0.30537 0.30926 0.31102 0.31837 0.32486 0.32695 0.33096 0.33355 0.33500 0.33872 0.33923 0.34007 0.34051 0.34278 0.34840 0.34929 0.35052 0.35055 0.35087 0.35191 0.35239 0.35357 0.35653 0.39753 0.41079 0.41202 0.41567 0.42574 0.44008 0.44101 0.44457 0.45656 0.45824 0.46013 0.46035 0.46251 0.46446 0.46591 0.47170 0.48670 0.55783 0.92096 RFO step: Lambda=-1.87808598D-07. 1 2 3 0.00209555 0.00000180 0.00000000 0.00000108 0.00000065 0.00000065 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 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.08845 3.10237 3.68810 3.51800 2.85991 2.86077 2.79204 2.84670 2.62716 1.91991 1.91986 2.88381 2.82848 2.07887 2.09964 2.09631 2.07278 2.07183 2.90519 2.92001 2.10390 2.68060 2.68343 2.08572 2.08777 2.08251 2.66210 2.65730 2.67254 2.07593 2.66866 2.07313 2.65543 2.07379 2.65694 2.06862 2.67011 2.07111 2.67435 2.07108 2.70225 2.07160 2.69943 2.07129 2.07102 2.06476 1.82118 1.91596 2.00925 1.86773 1.76079 1.92288 2.04910 2.02370 2.10954 2.11116 2.06185 2.04802 1.96074 2.15541 1.98349 2.06152 1.95158 1.89868 1.94620 1.88842 1.90351 1.87290 2.00421 1.97807 2.09308 2.06164 2.04245 2.03139 1.95026 1.77127 1.96902 1.85890 1.86086 2.07967 2.12972 2.07372 1.90483 1.92763 1.94711 1.89606 1.88664 1.90047 2.07254 2.06123 2.14830 2.11163 2.08490 2.08664 2.09792 2.08934 2.09592 2.06012 2.11165 2.11125 2.06735 2.09555 2.12028 2.09141 2.09412 2.09764 2.10526 2.08525 2.09267 2.10894 2.08382 2.09042 2.10264 2.08867 2.09186 2.08640 2.09829 2.09850 2.10083 2.10335 2.07900 0.18213 2.55039 -2.11006 0.25820 2.16971 -1.74522 0.93429 -2.15831 -3.08761 0.10297 -0.98053 2.21006 -2.12859 -0.04397 2.01822 1.77404 -2.42453 -0.36234 -1.47534 0.82151 2.79864 0.84910 -3.13723 -1.16010 -0.02313 3.11958 -3.12565 0.01706 1.02779 -1.06287 -3.09481 -0.21204 -2.30270 1.94855 -2.91816 1.27437 -0.75757 -2.64929 0.04606 0.03879 2.73415 -2.02927 1.12520 1.96581 -1.16292 -0.06986 3.08460 2.91447 0.83117 -1.28507 -1.04068 -3.12399 1.04296 0.99382 -1.08948 3.07746 -3.12293 0.01283 0.00621 -3.14121 3.12758 -0.01655 -0.00118 3.13787 -3.09507 0.06611 -0.00506 -3.12706 3.09370 -0.04337 0.00338 -3.13369 -0.00693 3.13914 3.14051 0.00338 -0.00312 3.13821 3.14102 -0.00083 0.00625 -3.13880 3.12825 -0.01680 -0.00284 -3.13828 3.13416 -0.00128 0.00253 -3.13710 3.13965 0.00001 0.00245 -3.14110 -3.13888 0.00075 3.13681 -0.00588 -0.00131 3.13918 -3.13859 0.00411 -0.00316 3.13954 0.00000 -0.00016 0.00008 -0.00002 0.00001 -0.00006 0.00011 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00003 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00004 0.00000 -0.00002 0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00006 0.00000 -0.00001 -0.00005 -0.00001 0.00003 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00027 -0.00025 -0.00032 -0.00016 -0.00039 -0.00041 -0.00033 0.00026 0.00024 0.00032 0.00033 0.00030 -0.00037 -0.00040 0.00026 0.00021 0.00017 0.00050 0.00045 0.00041 0.00024 0.00019 0.00016 -0.00010 -0.00026 0.00017 0.00002 -0.00032 -0.00028 -0.00042 -0.00038 -0.00026 -0.00022 0.00009 0.00001 0.00005 0.00028 0.00020 0.00024 0.00000 -0.00007 -0.00004 0.00015 0.00015 0.00011 0.00011 -0.00010 -0.00017 -0.00006 -0.00012 -0.00021 -0.00003 -0.00015 0.00003 0.00029 0.00023 0.00024 0.00017 -0.00007 -0.00010 -0.00007 -0.00010 -0.00002 -0.00003 0.00004 0.00003 0.00001 0.00004 -0.00018 -0.00014 -0.00017 -0.00018 -0.00011 -0.00011 -0.00001 -0.00001 0.00002 0.00002 0.00006 0.00006 0.00007 0.00007 0.00002 0.00005 -0.00002 0.00001 0.00007 0.00004 0.00007 0.00004 0.00002 -0.00026 -0.00014 0.00010 0.00015 -0.00039 0.00019 -0.00017 0.00005 0.00004 0.00004 0.00006 0.00006 -0.00003 -0.00008 -0.00006 0.00008 0.00003 0.00012 0.00008 -0.00009 0.00002 -0.00001 0.00003 0.00003 0.00004 0.00004 -0.00003 0.00002 0.00002 0.00005 0.00000 0.00001 -0.00003 0.00004 0.00001 0.00004 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00016 -0.00014 -0.00026 0.00013 0.00021 -0.00018 0.00051 0.00019 0.00013 0.00002 0.00000 0.00004 -0.00025 0.00003 -0.00010 0.00023 0.00002 -0.00006 0.00012 -0.00011 -0.00019 0.00008 0.00017 0.00008 0.00021 -0.00017 0.00010 -0.00012 0.00032 0.00005 0.00006 -0.00044 -0.00009 0.00014 -0.00001 -0.00002 0.00002 0.00006 0.00015 -0.00024 0.00002 -0.00004 0.00005 -0.00023 0.00017 0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00014 -0.00013 -0.00005 -0.00008 0.00012 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00074 0.00171 0.00054 0.00151 0.00035 0.00132 -0.00236 -0.00246 -0.00218 -0.00228 -0.00204 -0.00213 0.00061 0.00041 0.00063 -0.00037 -0.00057 -0.00035 -0.00059 -0.00088 -0.00067 0.00060 0.00031 0.00052 0.00087 0.00073 -0.00082 -0.00095 0.00027 0.00028 0.00014 0.00068 0.00069 0.00055 0.00030 0.00032 0.00018 -0.00014 -0.00065 0.00030 -0.00021 -0.00070 -0.00031 -0.00064 -0.00024 -0.00051 -0.00012 0.00030 0.00014 0.00013 0.00038 0.00023 0.00022 0.00012 -0.00003 -0.00004 0.00037 0.00054 -0.00001 0.00016 -0.00031 0.00003 0.00008 0.00043 -0.00017 0.00013 -0.00007 0.00023 0.00022 0.00036 0.00013 0.00027 -0.00006 -0.00011 -0.00023 -0.00028 -0.00009 -0.00004 -0.00044 -0.00039 -0.00001 0.00004 -0.00032 -0.00027 -0.00011 -0.00006 -0.00025 -0.00020 0.00005 0.00000 0.00010 0.00005 0.00002 0.00007 -0.00002 0.00003 -0.00010 0.00003 -0.00015 -0.00002 0.00017 0.00003 0.00012 -0.00002 3.08847 3.10211 3.68796 3.51810 2.86007 2.86038 2.79224 2.84653 2.62721 1.91995 1.91990 2.88386 2.82853 2.07884 2.09956 2.09625 2.07286 2.07185 2.90531 2.92009 2.10380 2.68062 2.68342 2.08575 2.08780 2.08255 2.66214 2.65727 2.67256 2.07595 2.66871 2.07313 2.65544 2.07376 2.65698 2.06863 2.67015 2.07114 2.67437 2.07109 2.70227 2.07162 2.69944 2.07131 2.07104 2.06493 1.82104 1.91570 2.00938 1.86794 1.76061 1.92339 2.04929 2.02383 2.10955 2.11116 2.06189 2.04777 1.96077 2.15531 1.98372 2.06154 1.95152 1.89880 1.94609 1.88823 1.90360 1.87307 2.00429 1.97828 2.09291 2.06173 2.04233 2.03171 1.95031 1.77133 1.96858 1.85881 1.86100 2.07967 2.12970 2.07374 1.90488 1.92778 1.94687 1.89608 1.88660 1.90052 2.07231 2.06140 2.14836 2.11163 2.08489 2.08665 2.09791 2.08949 2.09579 2.06006 2.11157 2.11137 2.06732 2.09556 2.12029 2.09141 2.09412 2.09765 2.10527 2.08523 2.09269 2.10895 2.08384 2.09039 2.10262 2.08872 2.09183 2.08639 2.09828 2.09851 2.10083 2.10333 2.07903 0.18287 2.55210 -2.10951 0.25971 2.17006 -1.74390 0.93193 -2.16077 -3.08979 0.10069 -0.98256 2.20792 -2.12798 -0.04356 2.01884 1.77367 -2.42509 -0.36269 -1.47593 0.82062 2.79797 0.84970 -3.13693 -1.15958 -0.02227 3.12031 -3.12647 0.01611 1.02805 -1.06259 -3.09467 -0.21136 -2.30200 1.94910 -2.91786 1.27469 -0.75740 -2.64943 0.04542 0.03909 2.73394 -2.02997 1.12489 1.96517 -1.16316 -0.07037 3.08448 2.91477 0.83131 -1.28494 -1.04030 -3.12375 1.04318 0.99395 -1.08951 3.07742 -3.12255 0.01338 0.00621 -3.14105 3.12727 -0.01652 -0.00111 3.13829 -3.09525 0.06624 -0.00514 -3.12683 3.09393 -0.04300 0.00351 -3.13342 -0.00698 3.13903 3.14028 0.00311 -0.00320 3.13817 3.14059 -0.00122 0.00623 -3.13877 3.12793 -0.01707 -0.00295 -3.13834 3.13391 -0.00148 0.00258 -3.13710 3.13975 0.00007 0.00247 -3.14104 -3.13890 0.00078 3.13671 -0.00585 -0.00146 3.13916 -3.13842 0.00414 -0.00304 3.13952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000020 0.008043 0.002095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.471184e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 2 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 3 4 5 13 7 9 8 10 23 42 43 8 9 24 25 26 27 28 11 12 29 14 15 30 31 32 16 17 18 33 19 34 20 35 21 36 22 37 22 38 23 39 23 40 41 1.6343 1.6417 1.9517 1.8616 1.5134 1.5139 1.4775 1.5064 1.3902 1.016 1.0159 1.526 1.4968 1.1001 1.1111 1.1093 1.0969 1.0964 1.5374 1.5452 1.1133 1.4185 1.42 1.1037 1.1048 1.102 1.4087 1.4062 1.4142 1.0985 1.4122 1.0971 1.4052 1.0974 1.406 1.0947 1.413 1.096 1.4152 1.096 1.43 1.0962 1.4285 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 3 3 3 4 4 5 1 1 8 23 23 42 2 2 8 8 9 5 5 5 7 7 25 2 2 7 7 27 5 5 5 11 11 12 10 10 14 10 10 10 30 30 31 1 1 16 11 11 18 11 11 19 13 13 20 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 6 6 20 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 4 5 13 5 13 13 8 10 10 42 43 43 8 24 9 24 24 7 25 26 25 26 26 27 28 27 28 28 11 12 29 12 29 29 14 15 15 30 31 32 31 32 32 16 17 17 18 33 33 19 34 34 20 35 35 21 36 36 22 37 37 22 38 38 23 39 39 23 40 40 19 41 41 20 21 21 118.3023 104.3458 109.7763 115.1217 107.0129 100.8859 110.1729 117.4046 115.9497 120.8676 120.9607 118.1352 117.3427 112.3424 123.4962 113.6458 118.1164 111.8171 108.7864 111.509 108.1986 109.0633 107.3092 114.8326 113.3349 119.9249 118.1231 117.0238 116.39 111.7416 101.4864 112.8167 106.5073 106.6192 119.1565 122.0238 118.8156 109.1385 110.4451 111.5609 108.6362 108.0965 108.8889 118.7478 118.1 123.0886 120.9875 119.4561 119.5555 120.2018 119.7106 120.0874 118.0361 120.9885 120.9658 118.4502 120.066 121.4833 119.8292 119.9842 120.1861 120.6228 119.4761 119.9012 120.8336 119.394 119.7721 120.4724 119.6719 119.8548 119.5418 120.223 120.2351 120.3689 120.5131 119.118 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3 3 4 4 13 13 3 3 4 4 5 5 1 1 1 10 10 10 1 1 1 8 8 8 42 42 43 43 2 2 2 9 9 9 24 24 24 8 8 24 24 5 5 12 12 29 29 5 5 5 11 11 11 29 29 29 10 10 15 15 10 10 14 14 1 1 17 17 1 1 16 16 11 11 33 33 11 11 34 34 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 16 16 39 39 17 17 40 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 5 5 5 5 13 13 13 13 13 13 8 8 8 8 8 8 10 10 10 10 10 10 23 23 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 8 10 8 10 8 10 16 17 16 17 16 17 7 25 26 7 25 26 11 12 29 11 12 29 20 21 20 21 5 25 26 5 25 26 5 25 26 27 28 27 28 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 18 33 18 33 19 34 19 34 20 35 20 35 21 36 21 36 22 37 22 37 22 38 22 38 23 39 23 39 23 40 23 40 19 41 19 41 18 41 18 41 6 21 6 21 6 20 6 10.4354 146.1264 -120.8973 14.7937 124.3154 -99.9936 53.531 -123.6621 -176.9071 5.8998 -56.18 126.6268 -121.9591 -2.5192 115.6354 101.645 -138.9151 -20.7605 -84.5309 47.0689 160.35 48.6501 -179.7502 -66.469 -1.3253 178.7388 -179.0865 0.9776 58.8879 -60.898 -177.3196 -12.1489 -131.9347 111.6436 -167.1981 73.016 -43.4057 -151.7931 2.6393 2.2226 156.6551 -116.2684 64.4691 112.6323 -66.6302 -4.0026 176.7348 166.9871 47.6225 -73.6292 -59.6266 -178.9912 59.7571 56.9418 -62.4228 176.3256 -178.9305 0.7354 0.3559 -179.9783 179.1971 -0.9485 -0.0678 179.7865 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 312.2584999999998 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9.515547 9.248401 2.180934 2.183083 10.806812 10.575806 1.095934 11.309692 7.473760 6.562119 5.260518 8.825134 8.080640 5.874855 6.107450 7.312758 6.176824 4.346275 4.352549 9.286472 8.792139 2.515692 2.513407 11.541301 11.155054 0.000000 6.629717 6.655375 7.199674 7.460083 7.173162 1.015972 7.855979 8.055801 7.085829 7.932148 9.394762 7.352530 4.790492 10.454119 9.873220 4.056804 4.556369 11.793036 11.277154 2.659249 3.372456 12.169979 2.101017 8.792823 8.113481 9.099454 7.598871 6.517044 8.064394 8.078097 6.335731 7.475414 10.328524 9.260064 4.782119 5.523410 12.624266 11.760835 2.466969 3.704468 13.245593 0.000000 6.630557 7.605671 7.411325 7.085272 7.436557 1.015946 8.613974 8.526766 7.948202 8.017691 9.393906 7.166977 4.794328 10.549535 9.704721 4.561576 4.060047 11.825744 11.075239 3.373152 2.662610 12.067038 2.101933 9.631433 8.574455 9.507818 8.596747 7.228298 8.315479 7.834675 6.213158 7.084990 10.546432 8.992504 5.524129 4.793804 12.717512 11.457485 3.702026 2.473167 13.114537 1.742927 0.000000 0.4242591 0.1475665 0.1296027 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= 265 267 267 267 267 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 83978 LenC2= 14442 LenP2D= 44723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.84D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 261 262 262 262 264 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1390.75300366056 -1390.77020417591 -0.017200515349 -1391.16531605691 -0.395111881002 -1391.22636567674 -0.061049619833 -1391.37870697869 -0.152341301946 -1391.38446479849 -0.005757819796 -1391.38619545635 -0.001730657870 -1391.38668902534 -0.000493568982 -1391.38671348410 -0.000024458765 -1391.38676765652 -0.000054172420 -1391.38677249138 -0.000004834861 -1391.38677027524 0.000002216147 -1391.38677359760 -0.000003322363 -1391.38677369023 -0.000000092627 -1391.38677369437 -0.000000004141 -1391.38677369473 -0.000000000367 -1391.38677369485 -0.000000000116 -1391.38677369479 0.000000000055 -1391.38677369 18 1.387463307877e+03 -7.659711224965e+03 2.682050899877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253824 IEndB= 253824 NGot= 402653184 MDV= 402493563 LenX= 402493563 LenY= 402415838 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. -1.51123242e+00 1.68464942e+00 -9.71233359e-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 42 43 16 8 8 8 7 7 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 1 1 1 1 1 -0.028506993 0.100680818 -0.016313032 -0.027411045 -0.014724195 0.019153038 -0.009247893 -0.080916490 0.159078846 0.076760516 -0.080908579 -0.125929972 0.022882912 0.042308172 0.022569486 0.004275892 -0.005211104 0.003965418 0.016379259 0.002634545 -0.000895222 -0.000113940 -0.007752410 0.005400021 0.004757906 0.009791511 -0.009557430 -0.004539123 0.003544023 -0.002839327 -0.008833823 0.011045628 0.001469748 0.000812290 -0.002478742 -0.012739460 -0.059521927 0.012126190 -0.023507556 -0.000661352 0.003434250 0.001223615 -0.006883735 -0.013800205 -0.006679609 0.006950859 0.001231368 0.019340765 0.014342746 -0.009138514 -0.009551174 0.008253705 0.006387260 0.003139176 0.001223458 -0.008156913 -0.002319239 -0.000196816 -0.001615358 -0.003336670 -0.004725218 0.003123132 0.004457163 0.010293947 -0.001588854 0.001486887 -0.012392274 0.006043449 -0.008400101 0.001597329 0.003370865 -0.000026718 0.002769637 0.006976502 -0.009660344 -0.004079852 -0.000301989 -0.004028484 0.001775960 0.008154401 0.001626228 0.003577114 -0.003631188 -0.004747085 0.000041513 -0.011975991 -0.000757749 0.003167955 0.004897845 -0.001063016 -0.006498252 0.002490756 0.000800210 -0.000198623 0.002859205 0.002221542 -0.003009090 0.006005155 0.001059270 0.001747613 0.002480152 0.002397970 -0.001246585 -0.000769090 -0.004346378 -0.000199646 0.000691533 0.002125385 0.003945373 0.003640680 0.001856601 0.001422975 -0.004247178 -0.001081144 -0.004001612 0.002958256 0.003337144 -0.002313730 -0.001486513 -0.006028571 0.005477695 -0.001250754 0.000640651 -0.006015475 0.006266423 0.007880144 -0.001859652 -0.003188053 -0.011421025 0.159078846 0.025475819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1391.46409367887 -1391.46410469863 -0.000011019757 -1391.46401282030 0.000091878325 -1391.46401115649 0.000001663811 -1391.46401222073 -0.000001064234 -1391.46401657869 -0.000004357963 -1391.46401846571 -0.000001887017 -1391.46401850272 -0.000000037011 -1391.46401850739 -0.000000004673 -1391.46401850783 -0.000000000442 -1391.46401850789 -0.000000000055 -1391.46401850791 -0.000000000020 -1391.46401851 12 1.385476080879e+03 -7.509530365048e+03 2.608666214738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253824 IEndB= 253824 NGot= 402653184 MDV= 402493563 LenX= 402493563 LenY= 402415838 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.283951 -18.774015 -18.756916 -18.756033 -14.030824 -14.027051 -9.971737 -9.960724 -9.951565 -9.949114 -9.942580 -9.930067 -9.925859 -9.920782 -9.918081 -9.916485 -9.912225 -9.906263 -9.905897 -9.904450 -9.901907 -9.894627 -9.885440 -7.874901 -5.894934 -5.893204 -5.891770 -0.961970 -0.958995 -0.867659 -0.860415 -0.837494 -0.785585 -0.772870 -0.711941 -0.700067 -0.693565 -0.671269 -0.665052 -0.645978 -0.619890 -0.601229 -0.576139 -0.569813 -0.547602 -0.543256 -0.533474 -0.505923 -0.492016 -0.491192 -0.473331 -0.459376 -0.449110 -0.437869 -0.430803 -0.419770 -0.410372 -0.407408 -0.401216 -0.395398 -0.389961 -0.381520 -0.379983 -0.369908 -0.367241 -0.362020 -0.357993 -0.352912 -0.343762 -0.331154 -0.324992 -0.321670 -0.319853 -0.316254 -0.300537 -0.296310 -0.292071 -0.273092 -0.251294 -0.240824 -0.239088 -0.231518 -0.228008 -0.224201 -0.223555 -0.216872 -0.200285 -0.190842 -0.093086 -0.055773 -0.049930 -0.039665 -0.036219 -0.007563 0.009034 0.018887 0.023477 0.043911 0.046982 0.070619 0.089595 0.091624 0.096340 0.097183 0.106850 0.108635 0.113395 0.120036 0.127685 0.131517 0.137096 0.141025 0.147781 0.148536 0.155855 0.158773 0.165251 0.169004 0.175234 0.178421 0.185872 0.191703 0.194420 0.201334 0.207827 0.214941 0.220348 0.223003 0.229229 0.236797 0.250787 0.254612 0.266725 0.269223 0.280272 0.287303 0.289042 0.297002 0.298816 0.301226 0.310918 0.314130 0.324981 0.330610 0.331460 0.340735 0.342741 0.345867 0.352198 0.355625 0.360607 0.363562 0.372528 0.373572 0.379852 0.385103 0.386551 0.389954 0.394045 0.404538 0.407736 0.409069 0.412548 0.416508 0.422940 0.429029 0.436040 0.442346 0.445819 0.453323 0.458116 0.469736 0.471173 0.486337 0.495145 0.506110 0.512610 0.531828 0.533345 0.550836 0.555102 0.585976 0.604431 0.605799 0.612253 0.613325 0.622847 0.627141 0.635898 0.651181 0.656667 0.657263 0.671512 0.697586 0.701651 0.720317 0.726995 0.731034 0.738579 0.757924 0.785104 0.790758 0.803766 0.816063 0.834287 0.861079 0.865543 0.876202 0.890181 0.891618 0.898188 0.918037 0.918931 0.928034 0.932478 0.950529 0.959632 0.977651 0.987073 1.000364 1.015249 1.019129 1.042101 1.046876 1.078757 1.093974 1.100238 1.107896 1.132629 1.139302 1.149076 1.174879 1.188324 1.191118 1.205462 1.214114 1.222072 1.248630 1.267662 1.292448 1.329231 1.340121 1.395610 1.404293 1.410810 1.428714 1.486661 1.507745 1.550466 1.646948 1.659843 5.110296 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9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74107 1.22731 0.97865 1.00423 1.14216 0.61607 1.79797 1.79585 1.79602 0.20947 0.21005 0.20829 0.70684 0.67489 0.69659 0.51420 0.48666 0.28489 1.13273 0.85897 0.97554 0.96891 0.96343 1.10965 1.23315 0.28892 0.36072 0.42179 1.13287 0.85889 0.97997 1.01837 1.23298 1.14356 0.88192 0.50948 0.45381 0.30983 1.13283 0.85893 0.97571 1.01599 1.15624 1.09122 1.02103 0.46614 0.43703 0.39807 1.15980 0.83045 0.84895 0.87318 1.11804 0.84734 0.91451 0.36563 0.30561 0.08393 1.15902 0.83141 0.81141 0.75831 0.98180 1.13777 1.03675 0.23039 0.44405 0.29851 1.17448 0.81407 0.76918 0.51458 0.72695 0.88676 0.93275 0.02133 0.02512 0.12389 1.17425 0.81414 0.73050 0.66685 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0.23393 0.09635 1.17431 0.81417 0.74454 0.54132 0.89226 0.84469 0.89759 0.11776 0.19246 0.18294 1.17443 0.81416 0.75543 0.53751 0.93507 0.90911 0.75663 0.13262 -0.01491 0.23975 1.17447 0.81411 0.77278 0.30838 0.82790 0.82609 0.89426 -0.04433 0.03992 -0.12730 0.51496 0.25426 0.49520 0.20497 0.50760 0.26165 0.51386 0.26556 0.51105 0.25250 0.51310 0.26098 0.50944 0.26214 0.50878 0.26048 0.50601 0.22685 0.51669 0.25761 0.50566 0.18694 0.49997 0.17564 0.50689 0.20561 0.51630 0.25867 0.51573 0.25524 0.51345 0.25376 0.51369 0.25706 0.51592 0.25614 0.49419 0.19222 0.49439 0.19303 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 42 43 S O O O N N 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 H H H H H 0.908775 -0.313805 -0.521675 -0.553198 -0.347437 -0.689432 0.010893 -0.388443 -0.364852 -0.242493 0.507238 -0.733306 -0.042814 -0.450294 -0.399836 -0.212489 -0.244284 -0.224529 -0.244064 -0.411695 -0.402025 -0.239798 0.513715 0.230783 0.299831 0.230756 0.220576 0.236453 0.225924 0.228424 0.230744 0.267144 0.225705 0.307406 0.324383 0.287508 0.225032 0.229027 0.232788 0.229248 0.227938 0.313591 0.312589 0.00000 -1.23917414e+00 2.05006617e+00 -1.21916811e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1497 5.2107 -3.0988 6.8319 -100.2626 -145.3393 -143.5247 1.3011 21.8163 9.3697 29.4463 -15.6304 -13.8158 1.3011 21.8163 9.3697 -181.6545 85.4965 -29.0889 29.4637 16.5272 -85.2649 -22.2870 10.6173 -2.2326 -12.0866 -5798.5522 -1649.3683 -1750.0286 -415.0319 287.6577 -309.7480 -268.5988 -111.8090 -267.1333 -1581.4953 -1519.9641 -572.3764 -13.6302 -81.9516 -9.5837 0 -1391.4640185 6.323E-9 3.444E-5 21.8925718,-11.6208356,-10.2717363,0.9673433,16.2199027,6.9661276 C01 [X(C17H20N2O3S1)] -1.2391741 2.0500662 -1.2191681 @ 0.000029122 -0.000145958 -0.000182577 0.000014626 0.000053671 -0.000038445 0.000003567 0.000027058 0.000004831 -0.000083835 0.000062675 0.000115627 0.000019157 0.000023597 -0.000041748 0.000002065 -0.000036457 0.000024187 0.000038653 -0.000002890 0.000043620 0.000033243 -0.000003240 0.000110781 -0.000040805 -0.000088482 0.000028318 -0.000048584 0.000024674 0.000054802 0.000011181 0.000009401 -0.000018643 -0.000006402 -0.000007207 -0.000047409 0.000075661 -0.000021332 -0.000008768 0.000012301 0.000002519 -0.000009912 -0.000023832 0.000004276 0.000004360 -0.000068778 -0.000003735 0.000045003 -0.000025910 0.000026876 -0.000019573 -0.000011878 0.000018634 0.000005993 0.000019596 0.000002863 -0.000003539 0.000042425 -0.000018113 -0.000003439 0.000016084 0.000008391 0.000014702 0.000002065 -0.000011490 -0.000000997 -0.000017707 0.000004174 -0.000025810 -0.000003604 -0.000013987 0.000004606 -0.000007157 0.000020964 -0.000004051 -0.000015034 0.000017293 -0.000019948 -0.000010875 0.000018451 0.000002354 -0.000013663 0.000014394 -0.000006835 0.000016767 -0.000016671 0.000004913 0.000006374 0.000007531 0.000001652 -0.000001394 0.000006156 0.000000615 0.000010285 -0.000007969 0.000010495 -0.000012073 0.000014071 0.000012802 0.000021111 -0.000002854 -0.000011827 0.000011166 -0.000008072 -0.000013459 0.000004360 -0.000007300 -0.000000077 0.000002195 0.000011960 0.000000580 0.000000880 -0.000002303 -0.000001692 -0.000008835 0.000000681 0.000007305 -0.000000657 -0.000002342 -0.000017347 0.000008370 0.000007367 -0.000000756 -0.000004515 0.000015484 0.000006089 0.000004283 -0.000002763 -0.000026783 312.2584999999998 AuxInfo=1/0/N:12,22,18,19,14,15,20,21,16,17,8,9,10,11,23,7,13,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,20.1,21.1/rA:43SOO1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s2;s5s7;s2s7;s5;s10;s10;s1;s11;s11;s13;s13;s14;s15;s16;s17;s18s19;s6s20s21;s7;s8;s8;s9;s9;s10;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000190086 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H20N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2584999999998 0 1 AuxInfo=1/0/N:12,22,18,19,14,15,20,21,16,17,8,9,10,11,23,7,13,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,20.1,21.1/rA:43SOO1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s2;s5s7;s2s7;s5;s10;s10;s1;s11;s11;s13;s13;s14;s15;s16;s17;s18s19;s6s20s21;s7;s8;s8;s9;s9;s10;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11706.inp" -scrdir="/scratch/" chk=000190086-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 000190086 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 32 16 16 16 14 14 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000383 0.000071 0.059346 0.017581 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.340796e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2123.9239708896 278 644 278 88 88 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 43 43 43 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 0 0 312.2584999999998 AuxInfo=1/0/N:12,22,18,19,14,15,20,21,16,17,8,9,10,11,23,7,13,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,20.1,21.1/rA:43SOO1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s2;s5s7;s2s7;s5;s10;s10;s1;s11;s11;s13;s13;s14;s15;s16;s17;s18s19;s6s20s21;s7;s8;s8;s9;s9;s10;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.052197 0.000000 1.634338 3.907805 0.000000 1.641704 5.637504 2.812559 0.000000 1.951659 3.075295 2.839132 3.037214 0.000000 6.050917 6.665204 6.749708 6.714041 6.746714 0.000000 3.936550 1.513401 3.876607 5.336424 2.487506 7.737704 0.000000 2.825021 2.596299 2.885468 4.027874 1.477486 7.750242 1.526044 0.000000 4.459727 1.513854 4.762757 5.852843 2.916983 7.057459 1.496766 2.662753 0.000000 2.963889 4.270271 4.136923 3.364950 1.506409 7.434170 3.453578 2.529839 3.623519 0.000000 3.738939 5.327810 4.669445 3.719677 2.586790 8.852622 4.204146 3.047691 4.721618 1.537362 0.000000 3.246141 5.202913 4.769834 3.205771 2.526139 6.735452 4.717918 3.881479 4.571982 1.545201 2.567784 0.000000 1.861648 4.131722 2.862811 2.819463 2.940583 4.190541 4.595453 4.004459 4.578408 3.867659 5.064839 3.620840 0.000000 5.065964 5.900584 5.854658 5.135288 3.637816 9.976877 4.592828 3.740080 5.058457 2.549625 1.418512 3.593988 6.334604 0.000000 3.693121 6.148893 4.502985 3.185725 3.260538 9.238882 5.092894 3.692934 5.815514 2.587499 1.420010 3.235309 5.261215 2.443432 0.000000 2.823630 3.319180 3.345755 4.120632 3.319434 3.732156 4.201504 4.091752 3.944533 4.432121 5.771652 4.402949 1.408722 6.886367 6.202727 0.000000 2.812317 5.495235 3.935284 3.025736 4.051580 3.730027 5.942132 5.267929 5.824125 4.639294 5.763413 3.939051 1.406182 7.085072 5.805322 2.474824 0.000000 6.079785 7.106120 6.724620 5.935494 4.862782 11.281985 5.716397 4.796683 6.341701 3.861608 2.465355 4.797091 7.514729 1.414246 2.831261 8.153076 8.215082 0.000000 4.985886 7.306003 5.578685 4.352532 4.578905 10.630985 6.117057 4.750392 6.953572 3.878994 2.455254 4.529461 6.628989 2.814213 1.412194 7.578315 7.135957 2.443590 0.000000 4.127408 4.265982 4.658049 5.229531 4.619056 2.446972 5.352203 5.429940 4.819221 5.575756 6.993557 5.301630 2.412454 8.078737 7.464973 1.405195 2.837574 9.387856 8.859858 0.000000 4.123090 6.109751 5.098533 4.425549 5.171534 2.447434 6.801717 6.362500 6.445606 5.744706 6.989942 4.928967 2.416177 8.251075 7.142495 2.845615 1.405994 9.444318 8.488803 2.464409 0.000000 6.048498 7.735189 6.607303 5.614983 5.248663 11.580318 6.394135 5.227568 7.187713 4.384294 2.847426 5.182114 7.643328 2.446322 2.456245 8.457592 8.239576 1.412960 1.415204 9.737270 9.551931 0.000000 4.660870 5.610127 5.410888 5.372149 5.421665 1.390235 6.567776 6.447775 6.029659 6.164123 7.548495 5.546246 2.800311 8.713680 7.894297 2.465600 2.460569 9.994442 9.284261 1.429967 1.428475 10.251395 0.000000 4.843823 2.183198 4.537111 6.201963 3.453244 8.731155 1.100089 2.210354 2.236615 4.302923 4.785796 5.675409 5.626726 4.939755 5.639284 5.198127 6.991502 5.892865 6.481930 6.323075 7.860403 6.601194 7.587517 0.000000 2.627537 2.852461 2.085429 3.889455 2.115372 7.799693 2.149977 1.111082 3.423157 3.363260 3.742283 4.572634 3.956225 4.557657 4.023066 4.078115 5.240233 5.451856 5.003547 5.456069 6.370443 5.645820 6.477873 2.619937 0.000000 3.549180 3.520910 3.635817 4.426467 2.148356 8.763391 2.159915 1.109321 3.315213 2.598918 2.551414 4.110613 4.931983 2.955311 3.218558 5.151303 6.102385 3.851084 4.045961 6.488700 7.266349 4.321177 7.449996 2.450833 1.788444 0.000000 5.556561 2.211243 5.804015 6.937576 3.972189 7.685113 2.254210 3.603516 1.096871 4.509766 5.522949 5.439584 5.597640 5.635113 6.704581 4.845287 6.810589 6.872128 7.766690 5.547846 7.323173 7.847528 6.781151 2.562735 4.359429 4.090273 0.000000 4.081999 2.192855 4.747500 5.340940 2.547042 6.398668 2.233684 2.872517 1.096362 3.032353 4.348890 3.700197 3.996629 4.816800 5.473032 3.494753 5.104509 6.190331 6.707260 4.308038 5.690489 7.019940 5.364006 3.163869 3.715926 3.550650 1.870277 0.000000 3.827660 4.040836 4.870679 4.435665 2.043705 7.675353 3.174385 2.727056 3.043065 1.113334 2.139077 2.147375 4.476832 2.551822 3.456848 4.747521 5.322670 3.965392 4.593551 5.788707 6.270622 4.802802 6.489982 3.961014 3.760151 2.744204 3.751815 2.450939 0.000000 4.329851 6.023894 5.831914 4.127702 3.459013 7.465617 5.434375 4.683292 5.181862 2.173503 2.804853 1.103715 4.676847 3.488329 3.562993 5.407508 4.868868 4.603490 4.656610 6.203698 5.746265 5.098662 6.371244 6.321680 5.475113 4.731217 5.916005 4.288228 2.442241 0.000000 3.317424 4.860100 4.847652 3.578512 2.696787 5.755530 4.686066 4.115129 4.261136 2.191088 3.521410 1.104800 3.110417 4.490422 4.245007 3.703261 3.390553 5.777328 5.584123 4.414734 4.161711 6.240229 4.630695 5.726232 4.788424 4.581588 5.102441 3.262167 2.499535 1.793906 0.000000 2.966319 5.783189 4.544247 2.416311 2.913918 6.749754 5.337529 4.279911 5.380682 2.203096 2.842422 1.102014 3.472255 4.066137 2.994703 4.545438 3.540609 5.080670 4.266674 5.458110 4.662452 5.165340 5.526089 6.291320 4.751193 4.512476 6.328017 4.564940 3.085030 1.785564 1.795359 0.000000 5.505458 5.648277 6.312036 5.796497 3.812926 9.932008 4.363818 3.867655 4.585510 2.735141 2.179804 3.777803 6.555949 1.098534 3.439389 6.918213 7.366361 2.177050 3.912743 8.028472 8.419199 3.439227 8.733822 4.673568 4.840477 3.172439 4.992659 4.361669 2.265246 3.573608 4.493415 4.494936 0.000000 2.988420 6.103024 3.864709 2.179397 3.150231 8.572589 5.260279 3.786742 5.974890 2.801040 2.182691 3.153564 4.568266 3.439485 1.097056 5.655074 4.995515 3.928309 2.179717 6.894588 6.370026 3.448912 7.220079 5.916971 3.907260 3.598935 6.959514 5.574183 3.850879 3.707011 4.051852 2.602409 4.348219 0.000000 2.952379 2.272054 3.122607 4.489063 3.022907 4.626801 3.293033 3.431926 3.126602 4.314061 5.601493 4.648689 2.186480 6.593173 6.139050 1.097404 3.464815 7.852996 7.468952 2.183057 3.942828 8.238972 3.465348 4.223115 3.407838 4.533245 4.011278 2.942609 4.492546 5.644228 4.059954 4.935843 6.557850 5.722771 0.000000 2.915978 6.233525 4.139156 2.505692 4.310860 4.630033 6.468928 5.572802 6.487463 4.681064 5.583134 3.851956 2.172101 6.952537 5.403984 3.456188 1.094669 7.963070 6.649522 3.931859 2.186939 7.834583 3.462246 7.497452 5.524967 6.267736 7.511797 5.748995 5.513920 4.711021 3.555223 3.173682 7.368246 4.503843 4.353427 0.000000 7.089758 7.722545 7.690924 7.016318 5.739973 12.154029 6.287316 5.558662 6.849890 4.728763 3.455035 5.668777 8.477496 2.179570 3.927231 9.030253 9.209840 1.095986 3.439694 10.241869 10.402633 2.180581 10.892846 6.332664 6.263530 4.564513 7.233482 6.766661 4.630655 5.361871 6.601179 6.050759 2.503857 5.024283 8.670944 8.995616 0.000000 5.364090 8.051057 5.840200 4.504648 5.312112 11.065850 6.928636 5.490394 7.838837 4.757507 3.444540 5.266543 7.045927 3.910165 2.172228 8.095279 7.444467 3.437396 1.095966 9.372553 8.821338 2.179523 9.715570 7.287353 5.560926 4.857261 8.699247 7.596464 5.571694 5.446432 6.302759 4.807794 5.008697 2.501456 8.048966 6.843665 4.347063 0.000000 4.988464 4.229775 5.331486 6.220809 5.250006 2.688621 5.513945 5.872412 4.839426 6.253781 7.700763 6.106631 3.409041 8.684439 8.280368 2.165285 3.933819 10.022153 9.668722 1.096246 3.458839 10.466753 2.191654 6.393641 5.915505 6.951025 5.392380 4.470623 6.311508 6.965227 5.186005 6.385591 8.527955 7.783734 2.507979 5.028085 10.816187 10.232593 0.000000 4.980646 7.196745 6.001166 4.992444 6.094754 2.691347 7.850045 7.346146 7.476589 6.519601 7.694974 5.526848 3.412759 8.967342 7.759259 3.941685 2.168866 10.115811 9.058757 3.459479 1.096079 10.159149 2.191067 8.917194 7.357924 8.201493 8.342079 6.670686 7.081541 6.232691 4.802563 5.148765 9.172228 6.945529 5.038903 2.520349 11.085038 9.322542 4.367868 0.000000 7.041665 8.732488 7.507429 6.529448 6.315949 12.643411 7.358057 6.211796 8.203461 5.480204 3.943355 6.242835 8.679476 3.441548 3.448401 9.515548 9.248401 2.180933 2.183084 10.806812 10.575806 1.095935 11.309692 7.473760 6.562120 5.260519 8.825135 8.080641 5.874855 6.107450 7.312757 6.176824 4.346275 4.352550 9.286472 8.792140 2.515691 2.513407 11.541302 11.155055 0.000000 6.629717 6.655374 7.199674 7.460084 7.173161 1.015972 7.855979 8.055801 7.085830 7.932148 9.394762 7.352530 4.790492 10.454119 9.873220 4.056804 4.556369 11.793036 11.277153 2.659248 3.372456 12.169979 2.101017 8.792823 8.113480 9.099454 7.598871 6.517043 8.064394 8.078097 6.335732 7.475414 10.328524 9.260064 4.782119 5.523410 12.624265 11.760835 2.466969 3.704468 13.245594 0.000000 6.630557 7.605670 7.411325 7.085272 7.436557 1.015946 8.613974 8.526766 7.948202 8.017691 9.393906 7.166977 4.794327 10.549535 9.704720 4.561576 4.060047 11.825744 11.075239 3.373151 2.662610 12.067038 2.101932 9.631433 8.574454 9.507818 8.596747 7.228298 8.315479 7.834675 6.213159 7.084990 10.546433 8.992503 5.524129 4.793803 12.717511 11.457486 3.702026 2.473167 13.114537 1.742927 0.000000 C17H20N2O3S 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 0 0 312.2584999999998 AuxInfo=1/0/N:12,22,18,19,14,15,20,21,16,17,8,9,10,11,23,7,13,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,20.1,21.1/rA:43SOO1O1NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s2;s5s7;s2s7;s5;s10;s10;s1;s11;s11;s13;s13;s14;s15;s16;s17;s18s19;s6s20s21;s7;s8;s8;s9;s9;s10;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4242590 0.1475665 0.1296027 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= 16653 NPrTT= 83978 LenC2= 14442 LenP2D= 44723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.84D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 264 264 264 264 264 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1390.79053644470 -1390.37627965420 0.414256790501 -1390.46131917958 -0.085039525374 -1390.68244920738 -0.221130027800 -1391.37093647149 -0.688487264115 -1391.30281274742 0.068123724069 -1391.34391543117 -0.041102683751 -1391.46195100941 -0.118035578236 -1391.46374686864 -0.001795859235 -1391.46397365694 -0.000226788295 -1391.46401023475 -0.000036577810 -1391.46392673079 0.000083503956 -1391.46392796156 -0.000001230771 -1391.46392294731 0.000005014256 -1391.46393130987 -0.000008362560 -1391.46393322423 -0.000001914362 -1391.46393324820 -0.000000023967 -1391.46393325191 -0.000000003709 -1391.46393325204 -0.000000000134 -1391.46393325215 -0.000000000113 -1391.46393325205 0.000000000100 -1391.46393325 21 1.385476614531e+03 -7.509531073493e+03 2.608666554821e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254284 IEndB= 254284 NGot= 402653184 MDV= 402493103 LenX= 402493103 LenY= 402415378 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652472 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= 770000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 6.15D+02 1.21D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.89D+02 2.75D+00. 129 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 7.39D-01 1.40D-01. 129 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 3.49D-04 1.84D-03. 96 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 3.91D-08 1.54D-05. 12 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 2.94D-12 2.45D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.96D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 627 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.287 4.663 213.891 23.760 -12.541 167.256 549.556 0.249 478.635 48.709 -43.215 371.064 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7522S 2017-10-23T21:05:54.000+02:00 -88.28393 -18.77402 -18.75690 -18.75603 -14.03080 -14.02704 -9.97173 -9.96072 -9.95156 -9.94911 -9.94257 -9.93007 -9.92585 -9.92078 -9.91807 -9.91648 -9.91224 -9.90627 -9.90590 -9.90446 -9.90191 -9.89464 -9.88543 -7.87489 -5.89492 -5.89319 -5.89176 -0.96197 -0.95899 -0.86765 -0.86041 -0.83749 -0.78558 -0.77287 -0.71194 -0.70006 -0.69356 -0.67128 -0.66506 -0.64598 -0.61989 -0.60123 -0.57613 -0.56981 -0.54760 -0.54326 -0.53348 -0.50592 -0.49201 -0.49119 -0.47333 -0.45937 -0.44911 -0.43786 -0.43080 -0.41977 -0.41037 -0.40740 -0.40121 -0.39540 -0.38996 -0.38152 -0.37998 -0.36991 -0.36725 -0.36202 -0.35799 -0.35291 -0.34376 -0.33115 -0.32499 -0.32167 -0.31985 -0.31625 -0.30054 -0.29631 -0.29207 -0.27309 -0.25129 -0.24082 -0.23907 -0.23151 -0.22800 -0.22421 -0.22357 -0.21687 -0.20027 -0.19084 -0.09308 -0.05577 -0.04993 -0.03968 -0.03623 -0.00756 0.00907 0.01891 0.02348 0.04391 0.04699 0.07063 0.08959 0.09162 0.09634 0.09719 0.10686 0.10863 0.11340 0.12003 0.12768 0.13151 0.13708 0.14102 0.14777 0.14854 0.15585 0.15878 0.16525 0.16898 0.17524 0.17841 0.18587 0.19171 0.19441 0.20133 0.20782 0.21494 0.22034 0.22301 0.22921 0.23681 0.25079 0.25460 0.26673 0.26922 0.28027 0.28731 0.28908 0.29701 0.29882 0.30123 0.31092 0.31412 0.32500 0.33063 0.33145 0.34072 0.34275 0.34585 0.35220 0.35565 0.36061 0.36358 0.37253 0.37357 0.37986 0.38511 0.38657 0.38998 0.39403 0.40458 0.40774 0.40914 0.41257 0.41652 0.42295 0.42904 0.43604 0.44236 0.44581 0.45333 0.45812 0.46975 0.47119 0.48634 0.49514 0.50611 0.51262 0.53182 0.53338 0.55085 0.55506 0.58598 0.60445 0.60581 0.61226 0.61333 0.62284 0.62714 0.63590 0.65118 0.65668 0.65724 0.67153 0.69756 0.70167 0.72032 0.72701 0.73107 0.73860 0.75792 0.78511 0.79076 0.80378 0.81606 0.83430 0.86112 0.86555 0.87623 0.89019 0.89163 0.89818 0.91805 0.91892 0.92804 0.93248 0.95050 0.95964 0.97764 0.98709 1.00037 1.01526 1.01915 1.04209 1.04688 1.07874 1.09396 1.10020 1.10789 1.13262 1.13930 1.14908 1.17488 1.18833 1.19114 1.20546 1.21412 1.22207 1.24864 1.26766 1.29245 1.32925 1.34012 1.39562 1.40428 1.41082 1.42872 1.48667 1.50773 1.55049 1.64697 1.65985 5.11033 5.15355 5.20174 7.44307 22.27142 22.32532 22.40326 22.52576 22.53734 22.56017 22.56354 22.56892 22.60692 22.62037 22.63983 22.65979 22.67947 22.69572 22.70336 22.77233 22.78862 31.47472 31.49068 41.44926 41.46749 41.48512 191.68763 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 42 43 S O O O N N 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 H H H H H 0.909052 -0.313803 -0.521785 -0.553291 -0.347479 -0.689475 0.010837 -0.388533 -0.364849 -0.242241 0.506990 -0.733229 -0.042777 -0.450257 -0.399833 -0.212536 -0.244331 -0.224454 -0.244052 -0.411631 -0.402085 -0.239819 0.513801 0.230791 0.299846 0.230739 0.220590 0.236456 0.225877 0.228401 0.230682 0.267133 0.225694 0.307450 0.324428 0.287489 0.224990 0.229043 0.232810 0.229237 0.227951 0.313588 0.312584 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 O N N C C C C C C C C C C C C C C C C C 0.909052 -0.313803 -0.521785 -0.553291 -0.347479 -0.063302 0.241628 0.142052 0.092197 -0.016364 0.506990 -0.007013 -0.042777 -0.224563 -0.092382 0.111892 0.043158 0.000536 -0.015010 -0.178821 -0.172849 -0.011868 0.513801 0.00000 -1.16944903e+00 6.48168536e-01 -2.33145591e+00 3.30287219e+02 4.66297564e+00 2.13890636e+02 2.37602241e+01 -1.25405989e+01 1.67255903e+02 -11.2424 -5.0454 -1.0123 -0.0016 0.0008 0.0021 24.5757 40.9335 44.2755 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5351 40.8842 44.2588 48.2591 63.4153 65.1869 81.2273 103.4210 115.2502 124.3507 147.2117 176.2119 192.9260 218.2305 224.6636 239.3935 255.1531 264.4522 285.1809 300.3615 322.6978 344.3585 355.8031 390.6727 406.2236 407.3739 409.3871 414.0160 421.1695 422.4173 473.7017 481.4376 523.7283 549.8728 587.9781 608.1760 615.3804 622.8744 635.0885 694.6283 713.8439 715.1767 733.5488 776.2351 776.7773 786.9200 808.4412 815.4833 822.6834 840.7455 866.3224 890.0734 908.8853 935.8164 963.9756 974.0832 979.4524 985.1638 986.9977 987.8615 996.4346 1001.2391 1019.5557 1021.4725 1029.1596 1042.8015 1051.0789 1063.9685 1081.4033 1101.2629 1107.7017 1127.1108 1132.9705 1134.9474 1172.5011 1191.0646 1200.1496 1208.4639 1238.0726 1268.2536 1287.5843 1305.2829 1311.6153 1326.2780 1344.5813 1347.8785 1383.8682 1389.0511 1395.2690 1396.8819 1432.2680 1442.3214 1445.4974 1457.1549 1466.7479 1483.2953 1490.1389 1491.5859 1583.1283 1590.8533 1611.2656 1612.4569 1647.1174 2929.8581 2941.2680 2993.7430 2998.5372 3067.8227 3084.1551 3090.1748 3103.1981 3106.2672 3111.6615 3115.8712 3128.8750 3133.0433 3139.4545 3142.2891 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