Gaussian 09 GINC-KIMIK2063 CBGUSER 000190669 EM64L-G09RevD.01 18-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 268.1827999999999 0 1 AuxInfo=1/0/N:21,19,15,16,18,17,11,12,14,13,8,10,9,6,7,20,5,4,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.2,19.1/rA:35OOO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2;s1s4s6;s6;s1;s4s9;s8;s8;s9;s10;s11;s12;s13;s14s17;s15s16;s2s3s5;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27287.inp" -scrdir="/scratch/" chk=000190669.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 000190669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 5 5 6 6 6 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 21 21 21 7 9 6 20 20 7 10 20 21 32 7 8 22 11 12 10 13 14 15 23 16 24 17 25 18 26 19 27 19 28 18 29 30 31 33 34 35 1.4369 1.3921 1.4624 1.4001 1.2132 1.3157 1.42 1.3822 1.4775 1.0175 1.4995 1.5081 1.1277 1.4026 1.4018 1.4314 1.3923 1.3994 1.3972 1.0898 1.3976 1.0936 1.3944 1.0861 1.3933 1.0886 1.3993 1.0888 1.3984 1.0889 1.4128 1.0909 1.09 1.089 1.1042 1.1031 1.1085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 7 20 20 21 2 2 2 7 7 8 1 1 4 6 6 11 1 1 10 4 4 9 8 8 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 19 13 13 18 14 14 17 15 15 16 2 2 3 5 5 5 33 33 34 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 9 20 10 21 32 32 7 8 22 8 22 22 4 6 6 11 12 12 10 13 13 9 14 14 15 23 23 16 24 24 17 25 25 18 26 26 19 27 27 19 28 28 18 29 29 17 30 30 16 31 31 3 5 5 33 34 35 34 35 35 103.8781 116.1926 106.0669 119.3927 119.9211 117.7924 105.6655 105.9838 109.1833 113.1335 109.7701 112.7287 113.787 112.3389 133.8739 119.1521 120.6333 120.2064 108.3092 128.3226 123.3682 107.9583 132.3009 119.7406 119.7119 120.4577 119.8303 119.7683 119.7004 120.5308 115.6056 121.7123 122.6819 117.1982 120.5906 122.2112 120.1429 119.8436 120.0133 120.1072 119.7934 120.0992 122.0463 119.2061 118.7476 122.041 119.3367 118.6223 120.062 119.9367 120.0013 123.0608 107.5498 129.3524 109.2226 111.918 110.7212 109.1202 107.7841 107.9717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 20 20 20 6 6 10 10 7 7 21 21 32 32 20 20 20 32 32 32 2 2 8 8 22 22 2 2 7 7 22 22 6 6 12 12 6 6 11 11 1 1 13 13 1 1 10 10 4 4 9 9 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 9 9 6 6 6 20 20 7 7 10 10 20 20 20 20 21 21 21 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 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 19 19 19 19 18 18 18 18 4 6 10 13 7 8 22 3 5 1 6 9 14 2 3 2 3 33 34 35 33 34 35 1 4 1 4 1 4 11 12 11 12 11 12 15 23 15 23 16 24 16 24 4 14 4 14 17 25 17 25 18 26 18 26 19 27 19 27 19 28 19 28 18 29 18 29 17 30 17 30 16 31 16 31 15 31 15 31 14 30 14 30 -0.0982 179.7698 -0.0445 179.9114 113.0641 -126.6199 -4.9389 6.8253 -171.1481 0.1964 -179.6342 -0.2149 179.9328 -167.3175 14.8791 -6.9877 175.2089 -140.401 98.6541 -21.8632 58.8546 -62.0903 177.3924 -119.3045 60.5279 125.1767 -54.9908 -1.6951 178.1374 121.5135 -57.4439 -123.1575 57.885 2.1353 -176.8222 -179.4082 0.491 -0.4462 179.453 179.1939 -1.0536 0.2474 179.9999 0.1599 -179.9659 -179.7986 0.0756 179.9739 0.0886 -0.0762 -179.9615 179.8021 -0.1918 -0.0362 179.97 0.3408 -179.7731 -179.559 0.3271 0.0575 179.8998 -179.6929 0.1494 0.043 -179.9355 179.9271 -0.0514 0.0053 -179.9985 179.999 -0.0048 -0.0377 179.9679 -179.9236 0.082 -0.1627 179.8317 179.9955 -0.0101 -0.0093 179.9945 179.9693 -0.0269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 10320 LenP2D= 32890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.70D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00374 0.00588 0.00697 0.00881 0.01452 0.01540 0.01803 0.01818 0.01908 0.01952 0.02001 0.02014 0.02055 0.02063 0.02068 0.02077 0.02099 0.02105 0.02110 0.02114 0.02117 0.02139 0.02152 0.02173 0.02182 0.03756 0.05465 0.06549 0.07108 0.07215 0.07587 0.09184 0.15197 0.15959 0.15978 0.15992 0.16000 0.16000 0.16000 0.16001 0.16002 0.16022 0.16042 0.16115 0.16140 0.18836 0.20672 0.21619 0.22002 0.22022 0.22056 0.22558 0.23281 0.23671 0.24111 0.24944 0.25028 0.25118 0.25466 0.28316 0.29827 0.31030 0.32199 0.32809 0.32822 0.33274 0.33357 0.34410 0.34715 0.34816 0.34859 0.34926 0.34935 0.34958 0.34992 0.35071 0.35117 0.35382 0.37797 0.39611 0.41310 0.41749 0.41938 0.42453 0.42852 0.44292 0.44884 0.45411 0.45551 0.45822 0.45962 0.46157 0.46651 0.48311 0.48913 0.50946 0.59580 0.84856 RFO step: Lambda=-1.13794067D-07. 1 2 0.00136640 0.00000098 0.00000067 0.00000028 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 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 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 2.72323 2.66541 2.86397 2.68487 2.37879 2.49862 2.68402 2.59445 2.76864 1.92808 2.82800 2.87110 2.08868 2.68118 2.68084 2.69155 2.64603 2.66505 2.66826 2.07149 2.66769 2.06704 2.67421 2.06523 2.66874 2.06640 2.67200 2.07041 2.67371 2.07093 2.69323 2.06952 2.06935 2.07123 2.08955 2.08934 2.08132 1.81032 1.99681 1.84403 2.13219 2.04561 2.10539 1.82779 1.92032 1.85257 2.04511 1.89149 1.91576 1.98744 1.99694 2.29785 2.05595 2.14128 2.08513 1.87994 2.24356 2.15968 1.90306 2.28437 2.09575 2.10160 2.08248 2.09894 2.09350 2.08342 2.10608 2.01796 2.13371 2.13151 2.04612 2.10981 2.12726 2.09416 2.09167 2.09736 2.10221 2.08857 2.09239 2.12450 2.07808 2.08061 2.12236 2.08422 2.07661 2.08976 2.09647 2.09696 2.17275 1.89643 2.21398 1.94241 1.94145 1.88376 1.90144 1.89680 1.89690 -0.00113 3.09898 0.00186 3.13812 2.42046 -1.65040 0.42130 -0.06022 3.08663 -0.00010 -3.09113 0.00132 -3.13964 3.12976 -0.00641 -0.01422 3.13280 -2.07155 2.08779 0.00834 1.07250 -1.05133 -3.13079 -1.63038 1.46044 2.51993 -0.67244 0.34131 -2.85106 1.67543 -1.42240 -2.52345 0.66190 -0.35705 2.82831 -3.10279 0.01904 -0.00351 3.11833 3.09842 -0.06338 0.00130 3.12268 -0.00204 3.13899 -3.13862 0.00242 -3.13842 0.00431 -0.00294 3.13979 3.14073 -0.00055 -0.00016 -3.14145 0.00275 -3.13969 -3.11890 0.02184 0.00166 3.13802 -3.11945 0.01691 0.00137 -3.14009 -3.14136 0.00036 -0.00132 3.14107 3.13996 -0.00083 0.00022 -3.14017 -3.14052 0.00227 -0.00243 3.13796 -3.13878 0.00162 0.00072 3.14151 -3.14101 -0.00021 -0.00009 0.00001 -0.00006 -0.00003 -0.00007 0.00005 0.00000 0.00005 -0.00001 0.00001 0.00005 0.00005 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00006 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 -0.00006 0.00007 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00020 -0.00003 -0.00012 -0.00010 -0.00019 0.00003 0.00000 0.00012 0.00008 -0.00003 0.00009 0.00015 -0.00003 0.00004 0.00000 0.00005 0.00001 0.00003 0.00001 0.00000 0.00004 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0.00004 0.00034 0.00020 0.00015 0.00004 0.00000 -0.00019 -0.00012 -0.00001 0.00007 -0.00005 -0.00005 0.00001 0.00001 -0.00002 -0.00005 0.00001 -0.00003 -0.00003 0.00000 -0.00033 -0.00031 0.00001 0.00005 -0.00006 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00006 0.00005 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00005 -0.00013 0.00003 -0.00010 0.00002 0.00001 0.00007 0.00001 0.00002 -0.00008 0.00004 0.00006 -0.00001 -0.00001 0.00007 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00005 0.00000 0.00001 0.00001 0.00002 0.00001 0.00005 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00005 0.00003 -0.00001 -0.00001 -0.00007 0.00009 0.00012 -0.00009 0.00002 0.00006 -0.00009 -0.00003 -0.00001 -0.00001 0.00003 -0.00013 0.00015 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00004 -0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00004 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00002 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-0.00123 -0.00020 0.00003 -0.00003 0.00020 0.00027 0.00041 0.00010 0.00024 0.00049 0.00030 0.00018 -0.00002 -0.00033 -0.00023 0.00005 0.00015 -0.00029 -0.00017 -0.00005 0.00008 -0.00007 0.00001 -0.00030 -0.00022 -0.00007 -0.00016 -0.00022 -0.00031 -0.00003 0.00004 -0.00012 -0.00006 0.00008 0.00006 -0.00005 -0.00007 0.00009 0.00009 0.00001 0.00001 -0.00003 -0.00002 0.00006 0.00007 -0.00004 -0.00002 -0.00010 -0.00008 2.72290 2.66541 2.86375 2.68479 2.37862 2.49872 2.68403 2.59459 2.76865 1.92809 2.82815 2.87124 2.08865 2.68129 2.68081 2.69158 2.64603 2.66509 2.66825 2.07151 2.66778 2.06704 2.67422 2.06525 2.66876 2.06642 2.67208 2.07043 2.67370 2.07095 2.69328 2.06952 2.06936 2.07124 2.08955 2.08935 2.08130 1.81043 1.99681 1.84398 2.13211 2.04570 2.10537 1.82790 1.92031 1.85270 2.04525 1.89120 1.91570 1.98745 1.99688 2.29788 2.05576 2.14148 2.08513 1.87985 2.24357 2.15975 1.90305 2.28446 2.09567 2.10159 2.08243 2.09900 2.09350 2.08346 2.10605 2.01795 2.13364 2.13160 2.04614 2.10982 2.12722 2.09418 2.09167 2.09734 2.10224 2.08852 2.09242 2.12447 2.07814 2.08058 2.12238 2.08421 2.07660 2.08974 2.09647 2.09698 2.17291 1.89627 2.21399 1.94236 1.94139 1.88372 1.90152 1.89683 1.89696 -0.00061 3.09930 0.00128 3.13787 2.42013 -1.65050 0.42119 -0.06028 3.08617 -0.00033 -3.09111 0.00115 -3.13958 3.13000 -0.00660 -0.01451 3.13208 -2.07182 2.08750 0.00805 1.07278 -1.05108 -3.13054 -1.63154 1.45903 2.51861 -0.67401 0.34023 -2.85240 1.67449 -1.42351 -2.52416 0.66102 -0.35811 2.82707 -3.10300 0.01907 -0.00353 3.11854 3.09869 -0.06296 0.00139 3.12292 -0.00156 3.13929 -3.13844 0.00240 -3.13875 0.00408 -0.00289 3.13994 3.14044 -0.00072 -0.00021 -3.14137 0.00268 -3.13968 -3.11920 0.02162 0.00160 3.13786 -3.11967 0.01660 0.00135 -3.14005 -3.14148 0.00030 -0.00124 3.14114 3.13991 -0.00090 0.00032 -3.14009 -3.14050 0.00228 -0.00246 3.13794 -3.13871 0.00169 0.00068 3.14149 -3.14111 -0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000018 0.006564 0.001366 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.698128e-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 1 1 2 2 3 4 4 5 5 5 6 6 6 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 21 21 21 7 9 6 20 20 7 10 20 21 32 7 8 22 11 12 10 13 14 15 23 16 24 17 25 18 26 19 27 19 28 18 29 30 31 33 34 35 1.4411 1.4105 1.5155 1.4208 1.2588 1.3222 1.4203 1.3729 1.4651 1.0203 1.4965 1.5193 1.1053 1.4188 1.4186 1.4243 1.4002 1.4103 1.412 1.0962 1.4117 1.0938 1.4151 1.0929 1.4122 1.0935 1.414 1.0956 1.4149 1.0959 1.4252 1.0951 1.0951 1.096 1.1057 1.1056 1.1014 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 6 7 20 20 21 2 2 2 7 7 8 1 1 4 6 6 11 1 1 10 4 4 9 8 8 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 19 13 13 18 14 14 17 15 15 16 2 2 3 5 5 5 33 33 34 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 9 20 10 21 32 32 7 8 22 8 22 22 4 6 6 11 12 12 10 13 13 9 14 14 15 23 23 16 24 24 17 25 25 18 26 26 19 27 27 19 28 28 18 29 29 17 30 30 16 31 31 3 5 5 33 34 35 34 35 35 103.7236 114.409 105.6549 122.1652 117.205 120.6297 104.7247 110.0264 106.1442 117.1763 108.3745 109.7651 113.8719 114.416 131.6571 117.7975 122.6863 119.4692 107.7124 128.5465 123.7404 109.0371 130.885 120.0779 120.4126 119.3171 120.2606 119.949 119.371 120.6697 115.6205 122.2528 122.1267 117.2338 120.8831 121.8832 119.9864 119.844 120.1696 120.448 119.6662 119.8852 121.725 119.0651 119.2099 121.6022 119.417 118.9807 119.7344 120.1188 120.1467 124.4896 108.6576 126.852 111.2921 111.237 107.9317 108.9447 108.6788 108.6845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-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 9 9 7 7 20 20 20 6 6 10 10 7 7 21 21 32 32 20 20 20 32 32 32 2 2 8 8 22 22 2 2 7 7 22 22 6 6 12 12 6 6 11 11 1 1 13 13 1 1 10 10 4 4 9 9 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 9 9 6 6 6 20 20 7 7 10 10 20 20 20 20 21 21 21 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 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 19 19 19 19 18 18 18 4 6 10 13 7 8 22 3 5 1 6 9 14 2 3 2 3 33 34 35 33 34 35 1 4 1 4 1 4 11 12 11 12 11 12 15 23 15 23 16 24 16 24 4 14 4 14 17 25 17 25 18 26 18 26 19 27 19 27 19 28 19 28 18 29 18 29 17 30 17 30 16 31 16 31 15 31 15 31 14 30 14 -0.0646 177.5585 0.1067 179.801 138.6822 -94.5609 24.1385 -3.4506 176.8509 -0.006 -177.1088 0.0755 -179.8881 179.3222 -0.3672 -0.8145 179.4961 -118.6913 119.6217 0.4779 61.45 -60.237 -179.3808 -93.4136 83.6768 144.3815 -38.5281 19.5556 -163.354 95.9949 -81.4977 -144.5831 37.9243 -20.4574 162.05 -177.777 1.0912 -0.2009 178.6673 177.5266 -3.6313 0.0743 178.9163 -0.1172 179.851 -179.8296 0.1385 -179.8183 0.2471 -0.1685 179.8969 179.9508 -0.0314 -0.0094 -179.9916 0.1576 -179.891 -178.6999 1.2515 0.0954 179.7954 -178.7314 0.9686 0.0786 -179.9138 -179.9867 0.0208 -0.0756 179.9703 179.9064 -0.0476 0.0129 -179.9186 -179.9384 0.1301 -0.1394 179.7921 -179.8388 0.0927 0.0411 179.9953 -179.9665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.1827999999999 AuxInfo=1/0/N:21,19,15,16,18,17,11,12,14,13,8,10,9,6,7,20,5,4,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.2,19.1/rA:35OOO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2;s1s4s6;s6;s1;s4s9;s8;s8;s9;s10;s11;s12;s13;s14s17;s15s16;s2s3s5;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.396604 0.000000 3.960331 2.299058 0.000000 2.306711 3.072947 4.806301 0.000000 5.036096 2.244578 2.347174 4.887298 0.000000 2.439463 1.462367 2.726999 2.591185 3.597187 0.000000 1.436911 2.360321 3.713587 1.315722 4.315473 1.499469 0.000000 3.573912 2.372190 3.823409 3.215057 4.512506 1.508054 2.509867 0.000000 1.392093 4.399493 5.193151 2.306217 5.935665 3.602475 2.227603 4.595250 0.000000 2.288825 4.260114 5.628744 1.420001 5.867265 3.678516 2.186706 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1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13243 0.85917 0.96117 0.89946 1.01829 1.20599 1.18910 0.20024 0.42771 0.34911 1.13236 0.85931 0.94698 0.89660 1.29019 0.96624 1.18088 0.47936 0.16842 0.37653 1.13243 0.85927 0.97055 0.83080 1.08235 1.27852 1.05890 0.39525 0.43501 0.21187 1.15977 0.83026 0.88848 0.76199 0.95744 0.87825 1.08570 0.03695 0.24293 0.17697 1.15912 0.83127 0.82210 0.69981 1.20315 0.94061 0.97386 0.48862 0.10046 0.16088 1.17433 0.81388 0.73113 0.77118 0.89491 0.74584 0.95444 0.09463 0.00248 0.16576 1.17454 0.81381 0.79380 0.34498 0.86044 0.83501 0.79766 -0.09183 0.18417 0.09687 1.17434 0.81394 0.75683 0.36522 0.85076 0.82865 0.93172 -0.02255 0.06728 -0.27042 1.17435 0.81387 0.77257 0.29703 0.84681 0.83670 0.88863 -0.08068 0.17154 0.05085 1.17433 0.81397 0.76361 0.36939 0.85427 0.83968 0.91524 -0.02757 0.19957 0.06273 1.17437 0.81402 0.75350 0.54269 0.86820 0.81957 0.94041 0.13691 0.18402 0.21143 1.17436 0.81399 0.75479 0.54765 0.88040 0.81335 0.93360 0.12866 0.17414 0.12647 1.17431 0.81410 0.74892 0.54756 0.89284 0.79966 0.95582 0.06049 0.21511 0.16533 1.17434 0.81406 0.75208 0.54784 0.90314 0.78060 0.94960 0.03260 0.20913 0.18372 1.17438 0.81412 0.75532 0.51430 0.87332 0.81807 0.93234 0.13567 0.17949 0.03538 1.17438 0.81410 0.75478 0.51662 0.86609 0.81394 0.94342 0.05989 0.16106 0.13700 1.17439 0.81413 0.75603 0.51401 0.92466 0.77889 0.91264 0.14537 0.22443 -0.03545 1.17438 0.81414 0.75474 0.51395 0.91591 0.78715 0.91926 0.08735 0.23585 0.01874 1.17440 0.81413 0.75653 0.52294 0.87811 0.81974 0.92027 0.16936 0.20529 -0.02066 1.17446 0.81434 0.80127 0.11047 0.79426 0.83737 0.86780 0.14186 0.05693 0.08616 1.17425 0.81445 0.73130 0.69901 0.94712 0.79395 0.94422 0.20092 0.09980 0.20948 0.49231 0.21866 0.51857 0.23790 0.51252 0.21507 0.51425 0.22548 0.51456 0.22707 0.51933 0.25015 0.51915 0.25046 0.51719 0.24835 0.51761 0.24876 0.51920 0.24843 0.49130 0.18066 0.51200 0.25732 0.51276 0.25742 0.50318 0.22898 -0.2763 -0.7892 1.5224 1.7370 -102.9716 -106.1944 -118.2746 -4.5595 1.2456 -6.3017 6.1753 2.9525 -9.1278 -4.5595 1.2456 -6.3017 -46.3072 -109.0835 13.1850 39.0945 57.3590 -0.7922 -2.6133 25.4861 17.9672 -10.6197 -4953.8267 -2736.2331 -891.9840 286.3315 160.0069 248.0733 -306.7354 161.0560 -292.8850 -1320.2518 -944.4245 -693.2117 -64.1848 66.8014 118.5135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:21,19,15,16,18,17,11,12,14,13,8,10,9,6,7,20,5,4,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.2,19.1/rA:35OOO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2;s1s4s6;s6;s1;s4s9;s8;s8;s9;s10;s11;s12;s13;s14s17;s15s16;s2s3s5;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.199521 0.000000 4.283878 2.372478 0.000000 2.316711 3.228955 5.202094 0.000000 5.048191 2.269708 2.354260 5.393785 0.000000 2.469639 1.515547 2.781985 2.572583 3.655572 0.000000 1.441072 2.385244 4.015022 1.322215 4.570803 1.496512 0.000000 3.767568 2.486420 3.503841 3.183402 4.397554 1.519321 2.573869 0.000000 1.410476 4.264531 5.640981 2.316392 6.114129 3.632888 2.242889 4.767939 0.000000 2.289212 4.272703 6.093134 1.420321 6.289600 3.669586 2.186110 4.492446 1.424307 0.000000 4.736837 3.356487 3.423354 4.541315 4.787240 2.516336 3.778405 1.418820 5.880521 5.779876 0.000000 4.470641 3.288666 4.781139 3.087876 5.207482 2.578537 3.082993 1.418642 5.146302 4.472591 2.450716 0.000000 2.532086 5.509865 6.674334 3.659094 7.162211 4.945298 3.621508 6.124172 1.400217 2.490923 7.166386 6.531335 0.000000 3.623373 5.555104 7.477059 2.574565 7.498612 5.033019 3.572641 5.720391 2.455800 1.410283 7.037344 5.460404 2.909373 0.000000 6.027820 4.573879 4.654330 5.517614 5.848362 3.825900 4.972180 2.456631 7.072758 6.807406 1.411983 2.831566 8.376035 7.956101 0.000000 5.819192 4.520136 5.722244 4.398672 6.192464 3.863036 4.464525 2.450502 6.474540 5.739164 2.821416 1.411679 7.839339 6.603382 2.446555 0.000000 3.744130 6.529273 7.939877 4.201440 8.224869 5.999776 4.558412 7.049129 2.382608 2.804733 8.193077 7.216403 1.415129 2.476895 9.313425 8.467534 0.000000 4.160866 6.548038 8.282848 3.787346 8.370311 6.035547 4.539817 6.881064 2.770482 2.409600 8.138170 6.766643 2.480898 1.412239 9.131331 7.934519 1.425196 0.000000 6.487756 5.053375 5.675929 5.462007 6.477589 4.354614 5.251951 2.836915 7.330631 6.792698 2.447173 2.453369 8.675299 7.769997 1.413962 1.414869 9.438140 9.043603 0.000000 4.050242 1.420773 1.258804 4.583191 1.372926 2.468832 3.570311 3.299274 5.268979 5.526722 3.643990 4.340276 6.379940 6.844717 4.853022 5.390649 7.529942 7.727225 5.610785 0.000000 6.256377 3.672537 2.917183 6.826226 1.465102 4.942560 5.929877 5.620663 7.368985 7.671023 5.746787 6.511789 8.315156 8.888664 6.722172 7.382027 9.434194 9.686771 7.481250 2.484576 0.000000 2.486896 2.109522 2.281799 3.388307 3.812600 1.105284 2.122266 2.160032 3.847821 4.243721 2.595694 3.455713 5.000998 5.648773 4.000617 4.601211 6.214034 6.480388 4.822531 2.470269 4.890756 0.000000 4.720403 3.448229 2.783273 5.038819 4.585097 2.692314 4.043359 2.176637 6.001894 6.154264 1.096186 3.440967 7.193238 7.491154 2.180663 3.917430 8.346631 8.474088 3.442317 3.363081 5.361627 2.324244 0.000000 4.224455 3.348823 5.254349 2.384294 5.361421 2.795513 2.801111 2.175123 4.641569 3.743722 3.439200 1.093830 6.011939 4.588470 3.925244 2.182795 6.540800 5.949177 3.447527 4.618742 6.761372 3.820692 4.339788 0.000000 2.867961 5.871208 6.675244 4.501644 7.330016 5.332086 4.192016 6.602450 2.188205 3.484888 7.504535 7.195615 1.092871 4.002226 8.774573 8.511253 2.200420 3.479821 9.225852 6.533137 8.349083 5.169050 7.373502 6.791165 0.000000 4.472357 5.947255 8.030031 2.904375 7.899090 5.475690 4.119619 5.936036 3.453175 2.183515 7.289146 5.413275 4.002853 1.093492 8.062666 6.418585 3.475472 2.195786 7.685385 7.312529 9.328484 6.230662 7.877530 4.439434 5.095696 0.000000 6.850487 5.395292 5.046605 6.543792 6.419985 4.691465 5.906835 3.447304 7.962520 7.798196 2.175721 3.927175 9.222790 8.974352 1.095615 3.441412 10.218456 10.109543 2.180999 5.445011 7.108434 4.674576 2.509698 5.020833 9.539560 9.116643 0.000000 6.525333 5.318700 6.723816 4.809879 6.974761 4.748639 5.139298 3.441892 7.003186 6.085380 3.917300 2.173754 8.345431 6.751101 3.439595 1.095887 8.817023 8.121053 2.178984 6.284085 8.194309 5.573635 5.013311 2.512111 9.108870 6.390329 4.347503 0.000000 4.674586 7.521767 8.816393 5.295594 9.117033 7.015428 5.602884 8.099932 3.382787 3.899578 9.206054 8.301533 2.169720 3.456619 10.341871 9.546278 1.095142 2.180341 10.497781 8.451007 10.264317 7.151324 9.305960 7.634300 2.528531 4.367054 11.221907 9.892915 0.000000 5.255221 7.551597 9.352919 4.719415 9.346880 7.070169 5.577584 7.844763 3.865188 3.407475 9.122023 7.612337 3.458621 2.170876 10.055631 8.710912 2.177765 1.095053 9.873776 8.758065 10.668899 7.554399 9.506552 6.737105 4.369290 2.527785 11.049717 8.791780 2.490208 0.000000 7.561113 6.110016 6.651967 6.460710 7.418307 5.450533 6.323211 3.932957 8.367229 7.775618 3.441001 3.445641 9.702414 8.679731 2.180811 2.181926 10.420045 9.968427 1.096046 6.615512 8.350416 5.895182 4.349385 4.353268 10.268936 8.517691 2.514567 2.511362 11.476495 10.754194 0.000000 5.137635 2.335525 3.224387 5.141374 1.020297 3.846095 4.543445 4.559366 6.026526 6.025169 5.179700 5.120052 7.092094 7.119977 6.183264 6.129286 8.021854 8.033801 6.606145 2.051035 2.170422 4.251832 5.170773 5.094641 7.378402 7.427132 6.867164 6.785859 8.930324 8.950456 7.536608 0.000000 6.547937 4.286684 3.668537 7.262888 2.132069 5.601713 6.397387 6.459576 7.559628 7.948661 6.697312 7.335962 8.368136 9.103640 7.743054 8.297241 9.457044 9.784000 8.485601 3.210755 1.105740 5.528661 6.290156 7.472174 8.335377 9.592591 8.160146 9.081665 10.211487 10.737577 9.383369 2.581239 0.000000 7.140126 4.295329 3.674242 7.458608 2.131305 5.587513 6.652636 6.031932 8.237936 8.407240 6.075343 6.791950 9.251637 9.593155 6.865212 7.501792 10.325474 10.476798 7.540318 3.215349 1.105632 5.640881 5.780917 7.083550 9.350659 9.936941 7.196425 8.253398 11.190036 11.434661 8.313390 2.573862 1.799692 0.000000 6.272497 3.922596 2.451077 7.091494 2.086432 4.945524 6.050016 5.597897 7.500062 7.933245 5.497886 6.660230 8.418263 9.228191 6.484533 7.490307 9.633753 9.990345 7.418687 2.537686 1.101386 4.664622 4.926084 7.043596 8.352458 9.738021 6.739230 8.394504 10.445145 11.016360 8.278720 3.018247 1.793258 1.793234 0.000000 0.4049657 0.1946775 0.1461689 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= 229 229 229 229 229 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61908 LenC2= 10236 LenP2D= 32570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.26D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -951.700256641447 -951.623049843543 0.077206797904 -951.948310155160 -0.325260311617 -951.974030344262 -0.025720189103 -952.051212694767 -0.077182350505 -952.056381753290 -0.005169058523 -952.056915624637 -0.000533871347 -952.056962547005 -0.000046922369 -952.056977518311 -0.000014971306 -952.057096452021 -0.000118933710 -952.057099650885 -0.000003198864 -952.057097648818 0.000002002067 -952.057100290882 -0.000002642064 -952.057100379522 -0.000000088640 -952.057100381408 -0.000000001886 -952.057100381479 -0.000000000071 -952.057100381485 -0.000000000005 -952.057100381 17 9.482674202570e+02 -5.345033154088e+03 1.882845952547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. -1.08697845e-01 -3.10506303e-01 5.98977213e-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 8 8 8 7 7 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 0.002143307 -0.001611763 -0.005132738 0.001482970 -0.006575871 0.015447876 -0.001816820 -0.006129074 -0.062802459 0.003921821 -0.000017127 0.007412528 0.008266910 -0.011938248 -0.017973663 -0.000190868 0.005317187 -0.000627413 -0.004854882 0.002435724 -0.012285044 -0.004865003 -0.000061650 -0.010898184 -0.002963418 0.002317738 0.008667421 0.007516369 -0.004500569 -0.014489712 -0.001905662 -0.000873475 -0.004898110 -0.005757291 -0.003451328 0.009836082 0.006670119 -0.003420424 -0.009156770 0.009636304 -0.001937545 0.009521416 0.007212954 0.004613853 -0.006839083 -0.000177882 -0.000320567 0.009318217 -0.013241483 0.004383263 0.001195886 -0.011418378 0.004157802 0.003436546 0.008943795 0.006748888 0.000879183 -0.001738283 -0.006831787 0.059786246 -0.006723012 -0.001113696 0.000713213 -0.000470802 0.004020916 0.013867166 -0.001686047 -0.001408490 -0.003939261 -0.000956148 0.000285770 -0.000035545 -0.001544580 -0.000108430 -0.004583398 0.000207480 0.000442131 0.003470779 0.002999330 0.001879092 -0.003237432 0.001053703 0.000890285 0.004381207 -0.002711654 0.000715319 -0.001154765 -0.002491056 0.001120954 0.002231332 0.003750531 0.002831110 0.001050052 -0.001694085 0.005741842 0.001261355 0.000798862 -0.001302439 -0.000131314 0.002504844 -0.000659074 0.000636440 0.000098057 0.004359685 0.005071948 0.062802459 0.010206470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -952.069195682128 -952.069251826407 -0.000056144278 -952.069251546036 0.000000280371 -952.069253518014 -0.000001971978 -952.069473284038 -0.000219766024 -952.069473411840 -0.000000127801 -952.069472847610 0.000000564229 -952.069476971836 -0.000004124226 -952.069476996655 -0.000000024818 -952.069476997321 -0.000000000667 -952.069476997414 -0.000000000092 -952.069476997444 -0.000000000030 -952.069476997441 0.000000000003 -952.069476997 13 9.475421709110e+02 -5.314843826724e+03 1.868234645548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.839761 -18.798141 -18.745430 -14.033838 -14.018875 -10.043663 -10.003848 -9.979816 -9.974836 -9.949384 -9.933743 -9.927409 -9.923581 -9.922833 -9.919706 -9.917023 -9.906243 -9.904335 -9.903509 -9.903494 -9.899378 -1.037509 -1.001236 -0.923004 -0.865256 -0.854245 -0.791403 -0.776894 -0.727286 -0.694390 -0.683774 -0.671558 -0.660086 -0.633580 -0.574826 -0.569121 -0.550114 -0.545852 -0.542221 -0.522050 -0.496638 -0.479918 -0.463002 -0.456121 -0.442845 -0.426543 -0.424093 -0.414388 -0.409447 -0.406282 -0.401055 -0.390400 -0.381847 -0.375193 -0.368293 -0.364919 -0.358044 -0.351984 -0.340284 -0.327087 -0.323283 -0.318416 -0.310236 -0.309035 -0.301692 -0.294973 -0.253105 -0.243477 -0.235620 -0.229688 -0.226155 -0.225035 -0.221680 -0.217167 -0.081909 -0.045457 -0.039585 -0.034453 -0.017812 -0.002210 0.056750 0.061012 0.075643 0.081657 0.095149 0.099172 0.105292 0.108459 0.120776 0.124281 0.130982 0.135438 0.137418 0.139491 0.143991 0.145644 0.153985 0.162026 0.165111 0.171348 0.176305 0.184191 0.199033 0.207338 0.215537 0.219385 0.224054 0.229705 0.232419 0.247535 0.252706 0.260407 0.261192 0.269044 0.276919 0.283002 0.289155 0.293460 0.305319 0.308531 0.316421 0.322042 0.328489 0.330911 0.335339 0.340988 0.345186 0.347083 0.359233 0.361018 0.364101 0.368530 0.375330 0.377881 0.382550 0.394256 0.396088 0.397960 0.404493 0.407460 0.409710 0.421706 0.428459 0.438604 0.449652 0.456462 0.461044 0.463844 0.476610 0.485798 0.486936 0.508161 0.514603 0.526004 0.536935 0.560084 0.575300 0.588139 0.590486 0.593799 0.603714 0.607580 0.613900 0.619519 0.624060 0.635701 0.645457 0.656380 0.684354 0.690067 0.720957 0.732647 0.745211 0.758556 0.770997 0.786868 0.809637 0.825096 0.849869 0.865573 0.878102 0.892475 0.897713 0.904273 0.920465 0.927208 0.942872 0.955026 0.962993 0.977093 0.993146 1.017453 1.030238 1.049093 1.053951 1.062771 1.079494 1.091191 1.102668 1.117790 1.134934 1.146433 1.182679 1.200526 1.227225 1.265578 1.291650 1.299800 1.324843 1.386702 1.404388 1.444712 1.482414 1.505795 1.681295 1.737329 1.776148 22.283389 22.363762 22.376580 22.470247 22.514453 22.539090 22.555422 22.560907 22.562163 22.613417 22.635312 22.652185 22.676290 22.687395 22.754112 22.781498 31.465277 31.537733 41.513426 41.525303 41.541459 29.115284 29.116140 29.117732 22.046303 22.045510 15.959681 15.953874 15.957043 15.953058 15.952667 15.958268 15.954927 15.956514 15.954902 15.956385 15.954878 15.956073 15.955636 15.954184 15.956156 15.954166 2.365381 2.402943 2.744055 2.228219 2.051320 1.572926 1.516707 1.641501 1.687985 1.725756 1.615814 1.639540 1.687810 1.743033 1.593597 1.541944 1.700699 1.508512 1.615006 1.558874 1.569474 1.305026 1.429544 1.415589 1.480612 1.407306 1.371819 1.325261 1.337715 1.486546 2.010845 1.427780 1.456295 1.294344 1.769820 1.412706 1.372260 1.490195 1.317771 1.225639 1.781773 1.556396 1.710366 1.533613 1.501162 2.193192 2.061064 1.871063 1.478496 1.698064 1.554586 1.461992 1.591767 1.848896 1.534030 1.615689 1.405952 1.809550 2.385277 1.943385 1.996103 1.760309 1.860175 1.749614 1.874910 1.483748 1.352075 1.450413 1.450639 1.402931 1.178063 1.407108 1.301114 1.120953 1.391461 1.896096 1.556130 1.660636 1.069625 1.544013 1.925856 1.602427 1.537183 1.337272 1.268511 1.303239 1.337123 1.239473 1.440593 1.283593 1.495438 1.361897 1.592249 1.421524 1.520136 1.399078 1.545761 1.767588 1.756391 1.625995 1.362449 1.486342 1.621651 1.767300 2.201289 1.773285 1.592752 2.274549 1.924573 1.847718 1.801394 1.667053 1.822875 1.673355 1.503284 1.853290 1.975221 1.721170 2.064528 1.754158 2.198166 1.983812 2.210939 2.094246 1.867049 2.529858 2.008373 1.667759 1.803743 2.040823 2.546142 2.567653 2.253279 1.917599 2.076551 2.419078 2.281707 2.195009 2.388178 2.378188 2.175399 2.053431 2.279775 2.892668 2.242636 2.484221 2.152682 2.087223 2.916684 2.324668 2.790918 2.462011 2.420546 2.590364 2.606429 2.666225 2.701024 2.856597 2.678160 2.720928 2.836091 2.943935 2.902850 2.903645 2.893724 2.856461 2.692595 2.868776 2.865451 2.923986 2.956985 2.766316 2.741516 2.893602 2.767010 2.854499 2.840206 2.685548 2.740211 2.555424 2.636110 2.559113 2.676378 3.027897 2.714579 3.001286 3.069083 3.438843 2.796430 3.425066 2.892609 4.023523 3.044798 5.132758 5.340974 5.284331 57.408292 57.408465 57.395826 57.410192 57.408777 57.393235 57.405712 57.405626 57.406197 57.394176 57.399738 57.395652 57.386419 57.396367 57.382385 57.381882 80.073978 80.068797 105.843932 105.843854 105.845458 9.475421709110D+02 PT6219S 2017-10-18T05:18:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N N 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 -0.242668 -0.296874 -0.254951 -0.018734 -0.379873 -0.348592 0.190543 0.504223 0.228324 0.034799 -0.445115 -0.347408 -0.374148 -0.347112 -0.232399 -0.241285 -0.209095 -0.221456 -0.240122 0.315096 -0.614505 0.289028 0.243531 0.272410 0.260271 0.258374 0.230516 0.230392 0.234460 0.233622 0.232369 0.328041 0.230677 0.229813 0.267846 0.00000 -10.04366 -10.00385 -9.97982 -9.97484 -9.94938 -9.93374 -9.92741 -9.92358 -9.92283 -9.91971 -9.91702 -9.90624 -9.90434 -9.90351 -9.90349 -9.89938 -1.03751 -1.00124 -0.92300 -0.86526 -0.85425 -0.79140 -0.77689 -0.72729 -0.69439 -0.68377 -0.67156 -0.66009 -0.63358 -0.57483 -0.56912 -0.55011 -0.54585 -0.54222 -0.52205 -0.49664 -0.47992 -0.46300 -0.45612 -0.44285 -0.42654 -0.42409 -0.41439 -0.40945 -0.40628 -0.40105 -0.39040 -0.38185 -0.37519 -0.36829 -0.36492 -0.35804 -0.35198 -0.34028 -0.32709 -0.32328 -0.31842 -0.31024 -0.30903 -0.30169 -0.29497 -0.25310 -0.24348 -0.23562 -0.22969 -0.22616 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1.06277 1.07949 1.09119 1.10267 1.11779 1.13493 1.14643 1.18268 1.20053 1.22723 1.26558 1.29165 1.29980 1.32484 1.38670 1.40439 1.44471 1.48241 1.50580 1.68129 1.73733 1.77615 22.28339 22.36376 22.37658 22.47025 22.51445 22.53909 22.55542 22.56091 22.56216 22.61342 22.63531 22.65219 22.67629 22.68739 22.75411 22.78150 31.46528 31.53773 41.51343 41.52530 41.54146 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83976 -18.79814 -18.74543 -14.03384 -14.01888 -10.04366 -10.00385 -9.97982 -9.97484 -9.94938 -9.93374 -9.92741 -9.92358 -9.92283 -9.91971 -9.91702 -9.90624 -9.90434 -9.90351 -9.90349 -9.89938 -1.03751 -1.00124 -0.92300 -0.86526 -0.85425 -0.79140 -0.77689 -0.72729 -0.69439 -0.68377 -0.67156 -0.66009 -0.63358 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13245 0.85916 0.96165 0.90634 0.99621 1.21407 1.19222 0.18688 0.43015 0.36677 1.13245 0.85923 0.95292 0.90582 1.26251 0.96539 1.17033 0.46113 0.20961 0.38231 1.13251 0.85921 0.97114 0.85724 1.09291 1.26219 1.03069 0.40487 0.44163 0.24919 1.15981 0.83020 0.89049 0.77573 0.97759 0.89180 1.04289 0.07787 0.22698 0.18001 1.15908 0.83130 0.82022 0.68986 1.17569 0.95262 1.00098 0.44325 0.10187 0.19990 1.17436 0.81385 0.73107 0.76199 0.89832 0.71568 0.96698 0.09526 0.00187 0.15552 1.17453 0.81382 0.78947 0.36433 0.84760 0.83890 0.80310 -0.08693 0.16857 0.09766 1.17437 0.81398 0.75412 0.39268 0.87144 0.81839 0.90379 -0.09230 0.09674 -0.19882 1.17438 0.81387 0.77196 0.30944 0.86141 0.82951 0.87064 -0.10673 0.16991 0.07092 1.17433 0.81396 0.76379 0.36977 0.84812 0.85305 0.90735 -0.02937 0.17680 0.07291 1.17440 0.81402 0.75451 0.56210 0.89382 0.80127 0.91337 0.07308 0.20193 0.21718 1.17439 0.81399 0.75450 0.57164 0.92650 0.78492 0.90015 0.11345 0.17185 0.15735 1.17434 0.81412 0.74814 0.56316 0.89130 0.81310 0.92638 0.05656 0.21118 0.16906 1.17438 0.81407 0.75197 0.56160 0.90687 0.79120 0.91692 0.02607 0.21347 0.18985 1.17441 0.81414 0.75431 0.52992 0.90852 0.79759 0.90033 0.12191 0.16950 0.06521 1.17441 0.81412 0.75383 0.53263 0.89348 0.80249 0.90975 -0.00537 0.21887 0.14519 1.17442 0.81415 0.75613 0.52766 0.93027 0.78418 0.88258 0.14605 0.18984 0.00593 1.17441 0.81416 0.75474 0.52583 0.91386 0.79687 0.89315 0.05904 0.22541 0.06277 1.17443 0.81415 0.75670 0.53666 0.91111 0.79724 0.88970 0.13374 0.20534 0.01778 1.17454 0.81436 0.80194 0.12727 0.78586 0.83386 0.84254 0.14396 0.04596 0.08923 1.17424 0.81445 0.73202 0.69807 0.93227 0.82255 0.93593 0.19139 0.11166 0.19487 0.50217 0.21656 0.51317 0.22468 0.51034 0.20087 0.51095 0.23208 0.51219 0.23187 0.51599 0.25664 0.51608 0.25835 0.51483 0.25230 0.51498 0.25344 0.51605 0.25583 0.48996 0.17912 0.51124 0.25893 0.51120 0.25860 0.50475 0.22446 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 O O O N N 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 -0.245899 -0.301718 -0.301572 -0.053377 -0.374757 -0.314908 0.188943 0.465621 0.234687 0.049306 -0.405678 -0.368746 -0.367339 -0.346387 -0.235833 -0.239416 -0.211213 -0.220237 -0.236859 0.340482 -0.607450 0.281269 0.262150 0.288788 0.256968 0.255941 0.227370 0.225570 0.232867 0.231574 0.228127 0.330914 0.229827 0.230202 0.270785 0.00000 -4.96405290e-01 -5.12119960e-01 6.38086045e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2617 -1.3017 1.6219 2.4324 -100.5072 -105.0239 -120.8702 -4.3521 1.2913 -0.8674 8.2933 3.7765 -12.0698 -4.3521 1.2913 -0.8674 -41.2799 -122.1842 8.2168 31.8953 49.7850 -5.5588 -6.3227 23.3716 18.8391 -11.7650 -5260.3058 -2559.4307 -903.0301 462.5570 228.6717 391.1164 -391.0265 250.6883 -408.6847 -1429.9867 -1077.5655 -638.9731 -56.3681 80.2512 175.1459 0 -952.069477 4.645E-9 3.127E-5 6.1658351,2.8077408,-8.9735759,-3.2356662,0.9600843,-0.644896 C01 [X(C16H14N2O3)] -0.4964053 -0.51212 0.638086 @ 0.000072330 -0.000027146 0.000088207 0.000020644 0.000018731 -0.000005432 0.000001939 -0.000012740 0.000068608 -0.000027429 0.000005906 0.000045629 -0.000016269 -0.000044607 0.000021819 0.000028953 -0.000100300 -0.000008025 -0.000082302 0.000010576 -0.000133602 -0.000013609 0.000017989 0.000064742 -0.000019535 0.000039831 -0.000014013 0.000021101 -0.000024742 0.000000189 0.000044059 -0.000015541 -0.000023345 -0.000024756 -0.000005161 -0.000018248 0.000001644 0.000007132 -0.000003752 -0.000001268 -0.000005739 0.000003278 -0.000016111 -0.000015805 -0.000023005 0.000042852 0.000008079 -0.000005829 -0.000014879 -0.000001923 -0.000014630 -0.000000520 0.000009905 0.000011595 -0.000000231 0.000018981 0.000034837 -0.000027263 0.000083146 -0.000120781 0.000012870 -0.000010370 -0.000013799 -0.000013411 0.000015546 0.000011511 -0.000010755 -0.000000369 -0.000008496 0.000012036 -0.000003409 0.000004087 0.000005272 -0.000006527 -0.000009376 -0.000002290 0.000005069 0.000007319 0.000006910 -0.000002100 -0.000003408 -0.000005779 0.000005438 0.000006473 -0.000003390 0.000000654 0.000003651 -0.000002490 0.000003593 0.000003283 0.000007160 0.000001309 -0.000000246 0.000015852 0.000006803 0.000015394 -0.000006154 0.000006517 -0.000001036 -0.000001332 0.000003331 0.000008971 -0.000003849 0.000007942 0.000007432 268.1827999999999 AuxInfo=1/0/N:21,19,15,16,18,17,11,12,14,13,8,10,9,6,7,20,5,4,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.2,19.1/rA:35OOO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2;s1s4s6;s6;s1;s4s9;s8;s8;s9;s10;s11;s12;s13;s14s17;s15s16;s2s3s5;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000190669 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:21,19,15,16,18,17,11,12,14,13,8,10,9,6,7,20,5,4,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.2,19.1/rA:35OOO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2;s1s4s6;s6;s1;s4s9;s8;s8;s9;s10;s11;s12;s13;s14s17;s15s16;s2s3s5;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28176.inp" -scrdir="/scratch/" chk=000190669-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 000190669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000189 0.000057 0.053255 0.018154 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.924356e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1546.9975201566 238 560 238 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:21,19,15,16,18,17,11,12,14,13,8,10,9,6,7,20,5,4,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.2,19.1/rA:35OOO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2;s1s4s6;s6;s1;s4s9;s8;s8;s9;s10;s11;s12;s13;s14s17;s15s16;s2s3s5;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.199521 0.000000 4.283877 2.372478 0.000000 2.316712 3.228955 5.202094 0.000000 5.048191 2.269708 2.354260 5.393785 0.000000 2.469639 1.515547 2.781985 2.572584 3.655572 0.000000 1.441072 2.385244 4.015022 1.322215 4.570803 1.496512 0.000000 3.767568 2.486420 3.503840 3.183402 4.397554 1.519320 2.573868 0.000000 1.410476 4.264531 5.640980 2.316393 6.114129 3.632889 2.242889 4.767939 0.000000 2.289213 4.272704 6.093133 1.420321 6.289600 3.669586 2.186109 4.492445 1.424307 0.000000 4.736837 3.356487 3.423354 4.541316 4.787239 2.516336 3.778405 1.418820 5.880521 5.779877 0.000000 4.470641 3.288666 4.781139 3.087876 5.207483 2.578537 3.082993 1.418642 5.146302 4.472591 2.450717 0.000000 2.532086 5.509865 6.674334 3.659094 7.162211 4.945298 3.621508 6.124171 1.400217 2.490922 7.166386 6.531335 0.000000 3.623373 5.555103 7.477058 2.574564 7.498611 5.033019 3.572640 5.720391 2.455800 1.410283 7.037344 5.460404 2.909373 0.000000 6.027820 4.573879 4.654330 5.517615 5.848362 3.825900 4.972181 2.456631 7.072758 6.807406 1.411983 2.831566 8.376035 7.956101 0.000000 5.819192 4.520136 5.722244 4.398672 6.192464 3.863035 4.464525 2.450502 6.474540 5.739164 2.821416 1.411679 7.839339 6.603382 2.446555 0.000000 3.744130 6.529273 7.939877 4.201440 8.224869 5.999776 4.558412 7.049129 2.382608 2.804732 8.193077 7.216402 1.415130 2.476894 9.313426 8.467534 0.000000 4.160866 6.548038 8.282848 3.787346 8.370311 6.035547 4.539817 6.881064 2.770482 2.409600 8.138170 6.766643 2.480898 1.412239 9.131332 7.934519 1.425195 0.000000 6.487756 5.053375 5.675929 5.462007 6.477589 4.354614 5.251951 2.836916 7.330632 6.792699 2.447173 2.453369 8.675299 7.769997 1.413963 1.414868 9.438140 9.043603 0.000000 4.050241 1.420773 1.258804 4.583191 1.372926 2.468832 3.570311 3.299273 5.268979 5.526722 3.643989 4.340276 6.379940 6.844717 4.853022 5.390648 7.529942 7.727225 5.610785 0.000000 6.256378 3.672538 2.917184 6.826227 1.465103 4.942561 5.929878 5.620663 7.368986 7.671024 5.746787 6.511790 8.315156 8.888665 6.722172 7.382027 9.434195 9.686771 7.481250 2.484577 0.000000 2.486895 2.109522 2.281799 3.388308 3.812599 1.105284 2.122266 2.160032 3.847820 4.243721 2.595695 3.455713 5.000998 5.648772 4.000617 4.601211 6.214033 6.480388 4.822531 2.470268 4.890757 0.000000 4.720402 3.448229 2.783273 5.038820 4.585097 2.692314 4.043359 2.176637 6.001894 6.154264 1.096186 3.440967 7.193238 7.491154 2.180664 3.917430 8.346631 8.474087 3.442318 3.363081 5.361627 2.324244 0.000000 4.224455 3.348823 5.254348 2.384295 5.361420 2.795512 2.801111 2.175123 4.641569 3.743723 3.439200 1.093829 6.011939 4.588471 3.925244 2.182795 6.540801 5.949178 3.447526 4.618742 6.761372 3.820691 4.339787 0.000000 2.867961 5.871208 6.675244 4.501644 7.330016 5.332086 4.192016 6.602450 2.188204 3.484887 7.504536 7.195615 1.092871 4.002226 8.774574 8.511253 2.200421 3.479820 9.225852 6.533138 8.349084 5.169050 7.373502 6.791165 0.000000 4.472358 5.947255 8.030031 2.904375 7.899090 5.475690 4.119619 5.936035 3.453176 2.183515 7.289147 5.413275 4.002853 1.093492 8.062666 6.418585 3.475472 2.195786 7.685386 7.312528 9.328484 6.230662 7.877530 4.439435 5.095696 0.000000 6.850486 5.395292 5.046604 6.543792 6.419986 4.691465 5.906835 3.447304 7.962520 7.798196 2.175720 3.927176 9.222790 8.974352 1.095615 3.441412 10.218455 10.109543 2.181000 5.445010 7.108434 4.674576 2.509698 5.020832 9.539560 9.116643 0.000000 6.525332 5.318699 6.723816 4.809879 6.974760 4.748638 5.139298 3.441892 7.003186 6.085380 3.917300 2.173754 8.345431 6.751101 3.439595 1.095887 8.817022 8.121053 2.178984 6.284084 8.194309 5.573635 5.013311 2.512110 9.108870 6.390329 4.347503 0.000000 4.674587 7.521767 8.816392 5.295593 9.117033 7.015428 5.602883 8.099932 3.382787 3.899577 9.206054 8.301533 2.169720 3.456619 10.341871 9.546278 1.095142 2.180340 10.497781 8.451007 10.264317 7.151324 9.305959 7.634301 2.528531 4.367054 11.221907 9.892914 0.000000 5.255221 7.551597 9.352918 4.719414 9.346880 7.070169 5.577583 7.844762 3.865188 3.407475 9.122023 7.612336 3.458621 2.170876 10.055630 8.710911 2.177764 1.095053 9.873775 8.758065 10.668899 7.554398 9.506551 6.737105 4.369290 2.527785 11.049717 8.791779 2.490208 0.000000 7.561113 6.110017 6.651968 6.460711 7.418308 5.450533 6.323211 3.932958 8.367230 7.775619 3.441001 3.445641 9.702415 8.679731 2.180811 2.181927 10.420045 9.968428 1.096046 6.615512 8.350417 5.895183 4.349386 4.353268 10.268936 8.517691 2.514567 2.511363 11.476496 10.754194 0.000000 5.137636 2.335525 3.224388 5.141375 1.020297 3.846095 4.543446 4.559366 6.026527 6.025170 5.179700 5.120052 7.092094 7.119977 6.183265 6.129286 8.021855 8.033801 6.606145 2.051036 2.170423 4.251832 5.170773 5.094641 7.378402 7.427132 6.867164 6.785859 8.930324 8.950457 7.536609 0.000000 6.547937 4.286684 3.668537 7.262889 2.132070 5.601713 6.397388 6.459576 7.559628 7.948661 6.697312 7.335963 8.368136 9.103640 7.743054 8.297241 9.457044 9.784000 8.485601 3.210756 1.105740 5.528661 6.290156 7.472173 8.335377 9.592591 8.160146 9.081665 10.211487 10.737577 9.383370 2.581239 0.000000 7.140125 4.295328 3.674242 7.458608 2.131304 5.587512 6.652636 6.031931 8.237936 8.407239 6.075342 6.791950 9.251636 9.593154 6.865212 7.501792 10.325474 10.476797 7.540317 3.215348 1.105631 5.640881 5.780917 7.083549 9.350659 9.936940 7.196425 8.253397 11.190035 11.434661 8.313390 2.573861 1.799692 0.000000 6.272497 3.922596 2.451077 7.091495 2.086432 4.945524 6.050017 5.597896 7.500063 7.933245 5.497886 6.660230 8.418264 9.228190 6.484533 7.490307 9.633754 9.990345 7.418687 2.537686 1.101385 4.664622 4.926084 7.043595 8.352458 9.738021 6.739230 8.394503 10.445145 11.016360 8.278720 3.018246 1.793258 1.793233 0.000000 C16H14N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:21,19,15,16,18,17,11,12,14,13,8,10,9,6,7,20,5,4,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.2,19.1/rA:35OOO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2;s1s4s6;s6;s1;s4s9;s8;s8;s9;s10;s11;s12;s13;s14s17;s15s16;s2s3s5;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4049657 0.1946775 0.1461689 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= 11935 NPrTT= 61908 LenC2= 10236 LenP2D= 32570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.26D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -951.726696832532 -951.586916801914 0.139780030618 -951.942269063789 -0.355352261874 -951.956075124247 -0.013806060459 -952.058439143589 -0.102364019342 -952.068016864693 -0.009577721104 -952.069208315850 -0.001191451157 -952.069332165854 -0.000123850004 -952.069380226789 -0.000048060934 -952.069477674932 -0.000097448143 -952.069481221595 -0.000003546664 -952.069479155479 0.000002066116 -952.069482156436 -0.000003000957 -952.069482242246 -0.000000085810 -952.069482244240 -0.000000001993 -952.069482244420 -0.000000000181 -952.069482244452 -0.000000000032 -952.069482244 17 9.475421202719e+02 -5.314843676442e+03 1.868234553769e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652592 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= 750000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 4.88D+02 9.87D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.11D+02 2.48D+00. 105 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 6.13D-01 7.48D-02. 105 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 2.58D-04 1.32D-03. 87 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 4.87D-08 2.86D-05. 11 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 6.16D-12 2.09D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.65D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 521 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.124 -12.732 186.182 15.991 25.346 145.632 440.521 -23.466 320.214 60.729 92.448 322.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3589S 2017-10-18T05:33:28.000+02:00 -18.83976 -18.79815 -18.74542 -14.03383 -14.01888 -10.04367 -10.00385 -9.97982 -9.97484 -9.94939 -9.93374 -9.92741 -9.92359 -9.92284 -9.91971 -9.91702 -9.90624 -9.90433 -9.90351 -9.90349 -9.89937 -1.03751 -1.00123 -0.92300 -0.86526 -0.85424 -0.79141 -0.77689 -0.72729 -0.69439 -0.68377 -0.67156 -0.66009 -0.63358 -0.57483 -0.56912 -0.55012 -0.54585 -0.54222 -0.52205 -0.49664 -0.47992 -0.46300 -0.45612 -0.44285 -0.42654 -0.42409 -0.41439 -0.40945 -0.40628 -0.40105 -0.39040 -0.38185 -0.37519 -0.36829 -0.36492 -0.35804 -0.35198 -0.34029 -0.32709 -0.32328 -0.31842 -0.31024 -0.30903 -0.30170 -0.29497 -0.25311 -0.24348 -0.23562 -0.22969 -0.22616 -0.22504 -0.22168 -0.21717 -0.08191 -0.04546 -0.03959 -0.03446 -0.01781 -0.00221 0.05675 0.06102 0.07564 0.08165 0.09515 0.09917 0.10529 0.10847 0.12077 0.12428 0.13098 0.13544 0.13742 0.13949 0.14399 0.14564 0.15397 0.16202 0.16512 0.17132 0.17629 0.18416 0.19903 0.20734 0.21554 0.21936 0.22403 0.22969 0.23241 0.24752 0.25267 0.26039 0.26117 0.26903 0.27692 0.28300 0.28917 0.29345 0.30530 0.30853 0.31640 0.32205 0.32847 0.33085 0.33534 0.34097 0.34519 0.34706 0.35922 0.36102 0.36408 0.36852 0.37533 0.37788 0.38254 0.39429 0.39609 0.39796 0.40446 0.40747 0.40974 0.42173 0.42844 0.43863 0.44965 0.45645 0.46104 0.46386 0.47662 0.48585 0.48696 0.50813 0.51462 0.52601 0.53691 0.56007 0.57530 0.58813 0.59052 0.59378 0.60374 0.60759 0.61390 0.61952 0.62409 0.63572 0.64546 0.65635 0.68434 0.69007 0.72095 0.73265 0.74523 0.75859 0.77101 0.78684 0.80967 0.82509 0.84985 0.86557 0.87809 0.89248 0.89771 0.90426 0.92046 0.92720 0.94288 0.95504 0.96298 0.97709 0.99311 1.01744 1.03021 1.04910 1.05396 1.06278 1.07950 1.09120 1.10266 1.11779 1.13494 1.14640 1.18268 1.20052 1.22721 1.26557 1.29166 1.29978 1.32479 1.38669 1.40434 1.44471 1.48239 1.50581 1.68128 1.73734 1.77614 22.28339 22.36376 22.37658 22.47024 22.51445 22.53909 22.55542 22.56091 22.56216 22.61341 22.63531 22.65218 22.67629 22.68740 22.75411 22.78150 31.46528 31.53773 41.51343 41.52530 41.54147 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 O O O N N 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 -0.245956 -0.301699 -0.301538 -0.053294 -0.374691 -0.314995 0.188823 0.465795 0.234754 0.049291 -0.405727 -0.368798 -0.367379 -0.346384 -0.235838 -0.239431 -0.211233 -0.220200 -0.236843 0.340391 -0.607441 0.281267 0.262214 0.288779 0.256995 0.255946 0.227373 0.225578 0.232877 0.231550 0.228127 0.330900 0.229831 0.230189 0.270767 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 O O O N N C C C C C C C C C C C C C C C C -0.245956 -0.301699 -0.301538 -0.053294 -0.043791 -0.033728 0.188823 0.465795 0.234754 0.049291 -0.143513 -0.080019 -0.110384 -0.090438 -0.008464 -0.013853 0.021644 0.011350 -0.008716 0.340391 0.123347 0.00000 -3.71922644e-01 4.54984157e-01 -7.55187528e-01 2.64123613e+02 -1.27315050e+01 1.86182213e+02 1.59911602e+01 2.53459743e+01 1.45632296e+02 -5.5126 -1.8606 -0.0008 -0.0006 0.0004 4.9974 19.7701 27.9505 37.8456 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6242 27.8807 37.8230 47.5744 55.8036 78.8650 99.3087 123.1770 149.5748 175.6644 201.7955 219.1701 252.1127 255.2601 271.6849 319.5966 344.0227 404.5810 429.6049 443.2187 472.6929 533.9340 559.8904 576.1007 583.8557 610.6943 614.1400 617.8583 647.7303 692.9185 701.2961 707.8564 753.9313 754.3822 766.3769 773.0150 812.2315 851.2978 855.2153 861.4168 863.6451 872.3836 885.2081 917.0654 943.1023 944.8315 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