Gaussian 09 GINC-KIMIK2069 CBGUSER 000264125 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.1488999999998 0 1 AuxInfo=1/0/N:12,13,18,20,15,19,10,16,11,21,17,14,9,8,7,2,5,6,3,4,1/E:(1,2)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1/rA:33OO1O1O1O1O1NNCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s9;s10;s9;s9;s1s2s11;s11;s15;s7s16;s16;s17;s18;s8s19s20;s10;s10;s12;s12;s12;s13;s13;s13;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19359.inp" -scrdir="/scratch/" chk=000264125.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 000264125 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 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 16 16 17 18 18 19 19 20 20 9 14 14 7 7 8 8 17 21 10 12 13 11 22 23 14 15 24 25 26 27 28 29 16 30 17 18 19 20 31 21 32 21 33 1.4924 1.3764 1.2029 1.2176 1.2206 1.2181 1.2175 1.4811 1.4825 1.5534 1.5176 1.5176 1.4975 1.1094 1.1078 1.5051 1.3355 1.0984 1.0956 1.1009 1.0956 1.0976 1.101 1.4715 1.1045 1.4152 1.4069 1.4043 1.3911 1.0957 1.3966 1.1049 1.4077 1.099 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 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 9 3 3 4 5 5 6 1 1 1 10 10 12 9 9 9 11 11 22 10 10 14 9 9 9 24 24 25 9 9 9 27 27 28 1 1 2 11 11 16 15 15 17 7 7 16 16 16 20 17 17 21 18 18 21 8 8 19 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 14 4 17 17 6 21 21 10 12 13 12 13 13 11 22 23 22 23 23 14 15 15 24 25 26 25 26 26 27 28 29 28 29 29 2 11 11 16 30 30 17 18 18 16 19 19 20 31 31 21 32 32 21 33 33 19 20 20 112.0889 124.762 117.1497 118.0866 125.5684 117.1445 117.2863 104.9041 105.1131 104.7755 113.4601 113.6577 113.6959 105.9401 111.387 111.6028 111.4161 111.4259 105.191 107.4876 125.4973 126.999 111.9942 112.1119 110.8456 107.9966 106.051 107.5464 112.0046 112.0053 110.8129 108.2129 107.5056 106.0113 119.8298 109.3175 130.8368 125.9171 119.9575 114.0918 121.1317 120.1877 118.6616 121.9883 117.1786 120.829 121.0872 119.3033 119.5661 119.0245 120.4221 120.5533 119.3313 121.0079 119.6601 119.5305 119.4088 121.0594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 9 9 3 3 4 4 5 5 6 6 1 1 1 12 12 12 13 13 13 1 1 1 10 10 10 13 13 13 1 1 1 10 10 10 12 12 12 9 9 22 22 23 23 10 10 15 15 10 10 14 14 11 11 30 30 15 15 18 18 15 15 17 17 7 7 16 16 16 16 31 31 17 17 32 32 18 18 33 33 1 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 14 14 17 17 17 17 21 21 21 21 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 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 21 21 21 21 10 12 13 2 11 16 19 16 19 19 20 19 20 11 22 23 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 15 14 15 14 15 1 2 1 2 16 30 16 30 17 18 17 18 7 19 7 19 20 31 20 31 21 32 21 32 21 33 21 33 8 20 8 20 8 19 8 19 3.1144 -116.7936 123.0907 -178.7331 -0.0301 174.0143 -5.256 -6.4486 174.2811 -178.6586 1.7501 1.0245 -178.5669 -4.8854 -126.1962 116.5613 109.2956 -12.0152 -129.2577 -118.7593 119.9299 2.6874 64.6095 -173.8049 -53.612 -49.4464 72.1393 -167.6678 178.6272 -59.7871 60.4058 176.4287 -61.7743 56.3827 -69.6206 52.1764 170.3334 62.2097 -175.9933 -57.8363 4.9664 -173.6591 126.2584 -52.3671 -116.5941 64.7804 -3.2243 175.2884 175.3744 -6.1128 177.2631 -0.5004 -1.0953 -178.8588 -125.7027 55.9073 52.1748 -126.2152 1.9146 -178.8412 -179.6713 -0.4272 178.7107 -3.6943 0.2813 177.8763 -179.9612 0.0875 0.7595 -179.1919 -0.4691 179.2274 -178.0579 1.6386 179.4632 -0.9523 -0.5855 178.9989 -179.6035 0.8115 0.6958 -178.8891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9605 LenP2D= 31069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.90D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00475 0.00510 0.00562 0.00600 0.00837 0.01181 0.01591 0.01634 0.01704 0.01887 0.01985 0.02063 0.02083 0.02095 0.02114 0.02149 0.02199 0.03072 0.03759 0.03826 0.05168 0.05619 0.05672 0.05729 0.05766 0.05775 0.05926 0.08069 0.08940 0.09517 0.09677 0.09795 0.14269 0.15456 0.15857 0.15923 0.15990 0.16012 0.16015 0.16020 0.16025 0.16059 0.16088 0.18395 0.21125 0.22206 0.22634 0.23551 0.24029 0.24233 0.24692 0.24994 0.25002 0.25074 0.25128 0.25338 0.26288 0.27926 0.29923 0.30515 0.30682 0.31804 0.32611 0.32666 0.32820 0.33080 0.33237 0.33586 0.33627 0.33794 0.33889 0.33981 0.34036 0.34181 0.34279 0.34422 0.35015 0.37595 0.41136 0.42924 0.44477 0.44969 0.45764 0.46554 0.47346 0.56706 0.62305 0.67561 0.95069 0.96227 0.96603 1.02680 RFO step: Lambda=-5.76325597D-08. 1 2 0.00082002 0.00000041 0.00000248 0.00000247 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 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 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 2.88673 2.65871 2.35901 2.43503 2.44594 2.43758 2.43660 2.81563 2.80955 2.94462 2.90614 2.89061 2.86703 2.08360 2.09390 2.84442 2.58542 2.08726 2.08829 2.08436 2.08869 2.08548 2.08457 2.79336 2.07216 2.70802 2.69379 2.66101 2.65334 2.06021 2.65146 2.06450 2.66819 2.06499 1.93265 2.15558 2.05859 2.06889 2.17440 2.05143 2.05736 1.79398 1.86527 1.85633 1.96246 1.99526 1.97278 1.81585 1.95413 1.91241 1.97215 1.92271 1.88596 1.86974 2.16830 2.24091 1.94168 1.92378 1.92172 1.89036 1.89196 1.89320 1.91998 1.93446 1.93129 1.89477 1.89115 1.89113 2.12032 1.88955 2.27312 2.25969 2.01750 2.00595 2.13673 2.11055 2.03155 2.12410 2.01638 2.14211 2.13086 2.06809 2.08423 2.06108 2.10777 2.11430 2.07523 2.11987 2.08809 2.07326 2.08443 2.12549 0.35662 -1.71241 2.45883 3.05361 -0.10719 -2.93072 0.24678 0.22778 -2.87791 -3.13218 0.00981 0.00670 -3.13449 -0.45417 -2.58954 1.60142 1.54538 -0.58999 -2.68222 -2.45789 1.68992 -0.40231 1.14068 -3.04523 -0.95723 -0.81504 1.28223 -2.91296 -3.10631 -1.00904 1.07895 -3.08216 -0.98655 1.11193 -1.11529 0.98033 3.07881 1.15956 -3.02801 -0.92953 0.41014 -2.63984 2.53359 -0.51639 -1.63832 1.59489 -0.19868 2.92146 2.84626 -0.31679 -3.12050 0.03268 0.13288 -2.99713 -2.51337 0.73208 0.61670 -2.42104 0.14774 -3.03237 -3.09330 0.00977 3.04221 -0.10060 -0.00153 3.13885 3.09602 -0.03577 -0.00925 -3.14105 -0.00679 3.13734 3.13603 -0.00302 -3.14085 0.00033 -0.00910 3.13208 -3.13452 0.00749 0.00458 -3.13660 0.00003 -0.00006 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00009 -0.00006 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00011 0.00000 -0.00002 -0.00006 -0.00004 -0.00002 -0.00020 -0.00015 -0.00001 0.00001 -0.00006 0.00001 0.00005 -0.00008 -0.00001 -0.00001 0.00004 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00007 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00005 -0.00002 -0.00003 -0.00004 0.00004 0.00000 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-0.00005 0.00005 0.00008 0.00018 0.00013 0.00004 0.00000 -0.00010 2.88691 2.65850 2.35905 2.43507 2.44593 2.43759 2.43665 2.81526 2.80925 2.94466 2.90603 2.89058 2.86701 2.08363 2.09385 2.84447 2.58539 2.08727 2.08830 2.08438 2.08870 2.08547 2.08457 2.79340 2.07218 2.70807 2.69375 2.66099 2.65332 2.06021 2.65151 2.06452 2.66824 2.06501 1.93265 2.15561 2.05853 2.06891 2.17431 2.05149 2.05738 1.79401 1.86524 1.85621 1.96250 1.99528 1.97282 1.81575 1.95405 1.91249 1.97206 1.92298 1.88591 1.86972 2.16832 2.24088 1.94173 1.92386 1.92177 1.89032 1.89185 1.89317 1.92001 1.93441 1.93131 1.89477 1.89109 1.89118 2.12033 1.88958 2.27308 2.25975 2.01750 2.00588 2.13651 2.11069 2.03159 2.12410 2.01644 2.14206 2.13080 2.06807 2.08431 2.06115 2.10779 2.11420 2.07532 2.11986 2.08799 2.07332 2.08449 2.12537 0.35617 -1.71290 2.45836 3.05417 -0.10645 -2.92963 0.24758 0.22896 -2.87702 -3.13205 0.00985 0.00671 -3.13458 -0.45416 -2.58932 1.60171 1.54538 -0.58978 -2.68193 -2.45778 1.69025 -0.40191 1.14057 -3.04531 -0.95727 -0.81520 1.28211 -2.91304 -3.10657 -1.00926 1.07878 -3.08163 -0.98601 1.11250 -1.11477 0.98084 3.07936 1.16019 -3.02738 -0.92887 0.41057 -2.63901 2.53380 -0.51578 -1.63804 1.59556 -0.19942 2.92093 2.84511 -0.31773 -3.12124 0.03203 0.13261 -2.99730 -2.51340 0.73243 0.61658 -2.42078 0.14769 -3.03211 -3.09371 0.00968 3.04202 -0.10089 -0.00135 3.13893 3.09630 -0.03562 -0.00927 -3.14119 -0.00694 3.13733 3.13598 -0.00293 -3.14091 0.00037 -0.00902 3.13226 -3.13438 0.00753 0.00458 -3.13670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000012 0.003778 0.000820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.394737e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 16 16 17 18 18 19 19 20 20 9 14 14 7 7 8 8 17 21 10 12 13 11 22 23 14 15 24 25 26 27 28 29 16 30 17 18 19 20 31 21 32 21 33 1.5276 1.4069 1.2483 1.2886 1.2943 1.2899 1.2894 1.49 1.4868 1.5582 1.5379 1.5296 1.5172 1.1026 1.108 1.5052 1.3681 1.1045 1.1051 1.103 1.1053 1.1036 1.1031 1.4782 1.0965 1.433 1.4255 1.4081 1.4041 1.0902 1.4031 1.0925 1.4119 1.0927 -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 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 9 3 3 4 5 5 6 1 1 1 10 10 12 9 9 9 11 11 22 10 10 14 9 9 9 24 24 25 9 9 9 27 27 28 1 1 2 11 11 16 15 15 17 7 7 16 16 16 20 17 17 21 18 18 21 8 8 19 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 14 4 17 17 6 21 21 10 12 13 12 13 13 11 22 23 22 23 23 14 15 15 24 25 26 25 26 26 27 28 29 28 29 29 2 11 11 16 30 30 17 18 18 16 19 19 20 31 31 21 32 32 21 33 33 19 20 20 110.7325 123.5057 117.9483 118.5384 124.5838 117.5381 117.878 102.7872 106.872 106.36 112.4406 114.3198 113.0317 104.0403 111.9635 109.5733 112.9958 110.1632 108.0578 107.1283 124.2343 128.3947 111.2499 110.2245 110.1067 108.3099 108.4016 108.4722 110.0067 110.8363 110.6548 108.5621 108.3547 108.3539 121.4853 108.2631 130.2404 129.4706 115.5941 114.9324 122.4257 120.9254 116.399 121.7022 115.5303 122.7337 122.0892 118.493 119.4178 118.091 120.7663 121.1402 118.9017 121.4597 119.6385 118.7893 119.4288 121.7819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 9 9 3 3 4 4 5 5 6 6 1 1 1 12 12 12 13 13 13 1 1 1 10 10 10 13 13 13 1 1 1 10 10 10 12 12 12 9 9 22 22 23 23 10 10 15 15 10 10 14 14 11 11 30 30 15 15 18 18 15 15 17 17 7 7 16 16 16 16 31 31 17 17 32 32 18 18 33 1 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 14 14 17 17 17 17 21 21 21 21 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 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 21 21 21 10 12 13 2 11 16 19 16 19 19 20 19 20 11 22 23 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 15 14 15 14 15 1 2 1 2 16 30 16 30 17 18 17 18 7 19 7 19 20 31 20 31 21 32 21 32 21 33 21 33 8 20 8 20 8 19 8 20.4331 -98.1136 140.8806 174.9588 -6.1418 -167.9179 14.1394 13.0509 -164.8919 -179.4607 0.5623 0.3838 -179.5931 -26.0218 -148.3697 91.7544 88.5438 -33.8041 -153.6801 -140.8269 96.8252 -23.0507 65.3563 -174.4788 -54.8455 -46.6985 73.4664 -166.9003 -177.9787 -57.8137 61.8195 -176.5949 -56.5249 63.7091 -63.9013 56.1686 176.4027 66.4378 -173.4922 -53.2582 23.4993 -151.2517 145.1638 -29.5872 -93.8685 91.3804 -11.3833 167.3871 163.0789 -18.1507 -178.7913 1.8725 7.6132 -171.7229 -144.0057 41.9449 35.334 -138.7153 8.465 -173.7419 -177.2331 0.56 174.306 -5.7639 -0.0876 179.8426 177.3891 -2.0496 -0.5301 -179.9689 -0.3891 179.7565 179.6814 -0.173 -179.9577 0.0186 -0.5212 179.4552 -179.5947 0.4291 0.2624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.1488999999998 AuxInfo=1/0/N:12,13,18,20,15,19,10,16,11,21,17,14,9,8,7,2,5,6,3,4,1/E:(1,2)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1/rA:33OO1O1O1O1O1NNCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s9;s10;s9;s9;s1s2s11;s11;s15;s7s16;s16;s17;s18;s8s19s20;s10;s10;s12;s12;s12;s13;s13;s13;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.233504 0.000000 7.032922 6.005438 0.000000 5.537274 5.059268 2.160298 0.000000 8.310209 6.136574 6.171409 7.031821 0.000000 8.775177 6.745055 4.785817 6.208367 2.165965 0.000000 5.973694 5.034133 1.217553 1.220569 6.014000 5.029804 0.000000 7.966261 5.870731 5.003230 6.033777 1.218078 1.217533 4.949486 0.000000 1.492449 3.509696 7.226112 5.415906 9.315432 9.620529 6.129663 8.871006 0.000000 2.415129 3.602250 6.147825 4.183946 8.662757 8.817679 4.996225 8.120254 1.553352 0.000000 2.351694 2.465788 5.185257 3.501721 7.176198 7.371364 4.009663 6.642751 2.435812 1.497525 0.000000 2.389881 4.371934 7.455918 5.719195 10.189922 10.271928 6.494557 9.645128 1.517591 2.567676 3.454708 0.000000 2.384486 4.398412 8.589802 6.719877 10.187587 10.721872 7.447134 9.872963 1.517598 2.570582 3.543323 2.541128 0.000000 1.376397 1.202889 5.938412 4.600666 7.003543 7.441445 4.863667 6.624777 2.380508 2.421279 1.505119 3.353377 3.401380 0.000000 3.636946 3.101168 4.172951 2.582597 6.401991 6.417840 2.960912 5.760877 3.732220 2.519713 1.335549 4.641302 4.792654 2.543327 0.000000 4.431837 3.093020 3.600744 2.811115 4.961088 4.971291 2.533258 4.289736 4.906569 3.901770 2.500948 5.773051 5.970140 3.104641 1.471508 0.000000 5.518277 4.141235 2.306950 2.320740 4.721404 4.135149 1.481139 3.772028 5.951741 4.910851 3.617541 6.578727 7.156059 4.231203 2.514251 1.415205 0.000000 4.623437 2.859970 4.732656 4.212185 4.123084 4.724308 3.803547 3.769304 5.374510 4.600770 3.154334 6.420501 6.219289 3.271249 2.495299 1.406857 2.427334 0.000000 6.538663 4.823351 2.685432 3.559846 3.566429 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3.691444 4.692788 5.363484 5.556641 6.613629 6.762184 7.204820 2.727526 3.810059 0.000000 3.437260 5.334536 7.543968 5.282119 10.873839 10.782488 6.451562 10.182463 2.182020 2.936534 3.898067 1.105075 2.800690 4.205453 4.787148 6.046723 6.781238 6.929104 8.116571 8.232671 8.740508 2.676851 3.736449 1.791114 0.000000 2.652857 4.554756 8.061959 5.916452 10.512563 10.649045 6.912525 9.957402 2.178959 3.516014 4.030108 1.102997 2.829322 3.671029 5.106640 6.126907 6.970645 6.739568 8.169324 7.959664 8.587693 3.761152 4.335352 1.790462 1.791701 0.000000 3.425329 5.604031 9.086125 6.866979 11.531806 11.849112 7.890229 11.043896 2.172178 2.880529 4.260194 2.864257 1.105290 4.449605 5.425030 6.809952 7.891284 7.370040 9.218280 8.762927 9.580449 3.110831 2.831440 3.850267 2.662445 3.274895 0.000000 2.660564 4.603572 9.208332 7.136523 10.632404 11.271036 7.943931 10.323875 2.181430 2.832480 3.822726 3.512462 1.103591 3.638628 5.110631 6.329843 7.607303 6.553331 8.813054 7.901770 8.917365 3.601135 2.467087 4.355363 3.837009 3.801834 1.793369 0.000000 2.718737 5.001758 9.596827 7.420554 11.355891 11.866770 8.351660 10.987088 2.178772 3.544474 4.492938 2.770055 1.103107 4.068469 5.823128 7.009838 8.167050 7.348026 9.388482 8.667211 9.586652 4.116255 3.692464 3.802757 3.072947 2.592342 1.790639 1.789253 0.000000 4.405254 4.245906 3.963753 2.294797 7.115570 6.874316 2.804445 6.310961 4.067030 2.708644 2.090546 4.502893 5.299657 3.519756 1.096538 2.180364 2.797705 3.384743 4.155361 4.568933 4.854139 2.519162 3.172084 3.976753 4.812717 5.495521 5.497440 5.453679 6.202721 0.000000 4.172855 2.323855 5.786058 4.969242 4.833422 5.769453 4.710901 4.660291 5.030540 4.324506 2.942562 5.901926 6.093871 2.827324 2.725196 2.168725 3.419931 1.090218 3.920000 2.159576 3.413525 5.048576 4.479299 5.499498 6.742766 6.445191 6.843586 5.820890 6.720363 3.676481 0.000000 7.816835 6.286600 2.367674 3.911265 3.988170 2.447758 2.640823 2.709178 8.163604 7.230527 5.948767 8.221651 9.609491 6.526430 4.728143 3.480720 2.179516 3.922266 1.092488 3.451488 2.178897 7.208555 7.800519 7.276334 8.775732 8.899145 10.053153 9.764044 10.274660 4.877655 5.012479 0.000000 6.465700 4.272680 6.059875 6.152125 2.440188 3.983836 5.389356 2.704953 7.432041 6.747780 5.289073 8.114529 8.558356 5.113587 4.707206 3.469992 3.902661 2.183360 3.439981 1.092748 2.171104 7.353366 6.953100 7.534816 8.987767 8.579903 9.331051 8.297095 9.111551 5.508461 2.509938 4.342178 0.000000 0.6037078 0.1534535 0.1282437 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= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9526 LenP2D= 30747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.17D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 223 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1061.30404857620 -1061.40921354180 -0.105164965600 -1056.95345702725 4.455756514553 -1061.54040399178 -4.586946964530 -1061.08341324821 0.456990743571 -1061.91424635905 -0.830833110846 -1061.92133233360 -0.007085974550 -1061.93118218594 -0.009849852341 -1061.93455682532 -0.003374639379 -1061.93512252104 -0.000565695716 -1061.93533984658 -0.000217325538 -1061.93540489445 -0.000065047873 -1061.93548506510 -0.000080170650 -1061.93550476227 -0.000019697165 -1061.93550774883 -0.000002986561 -1061.93553798468 -0.000030235853 -1061.93553814723 -0.000000162547 -1061.93553820515 -0.000000057922 -1061.93553831301 -0.000000107861 -1061.93553841892 -0.000000105914 -1061.93553842525 -0.000000006324 -1061.93553842582 -0.000000000577 -1061.93553842590 -0.000000000074 -1061.93553842590 0.000000000001 -1061.93553842592 -0.000000000025 -1061.93553843 25 1.058842561794e+03 -5.774674069433e+03 2.008425279241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.59502976e+00 3.77715882e-01 -1.49176457e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011669929 0.002366753 0.005706746 -0.058548348 0.027842163 0.036305563 -0.066924463 -0.068097612 0.017439311 0.089150246 -0.019274642 -0.033858820 -0.023368304 0.093442105 0.016337456 -0.059899713 -0.077697952 0.006727647 -0.021877023 0.067899772 0.015326641 0.067569826 -0.014015084 -0.018938107 0.002674961 -0.000181250 -0.001571301 0.008202592 -0.008413789 -0.013843525 0.021351334 0.010997569 0.013419235 0.005859833 -0.006504893 0.007762797 0.008875479 0.007187127 0.001101560 0.029327910 -0.024247697 -0.030698689 -0.018164533 -0.009411339 -0.020634918 0.007775138 -0.005855021 -0.003452697 -0.010016317 0.016060805 0.002618363 0.004565024 0.008118060 0.002944450 -0.011718822 -0.013682686 0.000575454 -0.010108692 0.012010198 0.002903253 0.014680607 -0.000422581 -0.003007941 -0.000242286 0.002058352 0.002432596 0.000836413 0.001904512 0.002052528 -0.004514312 -0.002305850 -0.001449774 0.003738556 -0.002111409 -0.004995190 0.001465594 0.003129908 0.000698860 0.003330665 -0.003643342 -0.004377714 -0.004093490 0.001580540 -0.003448263 0.000858832 -0.001430999 0.002919133 0.004413984 0.003623801 0.005848512 -0.002046271 -0.002711685 -0.001466620 0.004850454 0.005614082 -0.000547191 0.000325197 -0.003827916 -0.000829355 0.093442105 0.024731240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1061.97132777915 -1061.97140206344 -0.000074284288 -1061.97140070536 0.000001358080 -1061.97138112748 0.000019577887 -1061.97135486719 0.000026260281 -1061.97138012597 -0.000025258771 -1061.97138214036 -0.000002014390 -1061.97138215209 -0.000000011737 -1061.97138217658 -0.000000024485 -1061.97138217973 -0.000000003157 -1061.97138217990 -0.000000000168 -1061.97138217993 -0.000000000026 -1061.97138217992 0.000000000004 -1061.97138218 13 1.057313102596e+03 -5.712168207547e+03 1.978184658139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.826093 -18.824844 -18.818508 -18.818365 -18.817245 -18.776550 -14.236942 -14.229463 -10.046706 -10.010437 -10.004013 -9.998855 -9.989650 -9.971071 -9.965782 -9.965431 -9.962571 -9.958926 -9.940987 -9.912740 -9.911130 -1.135356 -1.128428 -1.019557 -0.979314 -0.973635 -0.953430 -0.858615 -0.797885 -0.780812 -0.760670 -0.743289 -0.696653 -0.680267 -0.652270 -0.643321 -0.607546 -0.591939 -0.557895 -0.553868 -0.530492 -0.504775 -0.499870 -0.489588 -0.487339 -0.485915 -0.472288 -0.462596 -0.453875 -0.447793 -0.438781 -0.435144 -0.423098 -0.418463 -0.397544 -0.394356 -0.383423 -0.381041 -0.374124 -0.369896 -0.363423 -0.356283 -0.340264 -0.337753 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13249 0.85915 0.95786 0.91584 1.01000 1.17398 1.20410 0.19121 0.38549 0.40706 1.13254 0.85913 0.97697 0.86475 1.17035 1.05926 1.14422 0.32867 0.33650 0.35311 1.13277 0.85880 0.99345 0.93229 1.11544 1.13560 1.03153 0.30333 0.32100 0.35730 1.13277 0.85880 0.99215 0.93448 0.89058 1.33848 1.05477 0.17762 0.43541 0.37745 1.13277 0.85880 0.99326 0.92987 1.32433 0.92567 1.03243 0.42380 0.21119 0.35969 1.13277 0.85880 0.99343 0.93048 1.19070 1.03884 1.05282 0.35219 0.27011 0.36948 1.15967 0.83046 0.89374 0.65407 0.94589 0.99629 0.96411 0.06092 0.17395 0.30552 1.15966 0.83047 0.89488 0.64330 0.99981 0.94526 0.96490 0.17922 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0.76758 0.37831 0.78583 0.95129 0.83854 -0.07608 -0.26285 0.20156 0.50972 0.23480 0.50758 0.24030 0.50897 0.25302 0.50780 0.27495 0.50766 0.24846 0.50770 0.27717 0.50868 0.25899 0.50822 0.25125 0.50940 0.23094 0.50809 0.19882 0.49587 0.16901 0.50434 0.19660 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 O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.237196 -0.225507 -0.181520 -0.192509 -0.191811 -0.189628 0.015370 0.023819 0.349969 -0.620807 0.210942 -0.694097 -0.719287 0.139018 -0.347260 0.325449 0.235663 -0.276441 -0.523575 -0.409751 0.427500 0.255481 0.252118 0.238015 0.217246 0.243880 0.215138 0.232334 0.240527 0.259660 0.293087 0.335118 0.299055 0.00000 2.69645669e+00 2.58496766e-01 -1.37222999e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8537 0.6570 -3.4879 7.7182 -127.8029 -137.1250 -122.2304 -4.3786 -4.8406 -10.3263 1.2499 -8.0722 6.8224 -4.3786 -4.8406 -10.3263 290.1056 45.3712 20.1727 5.4178 -26.5258 -25.2689 -8.2474 -12.2236 10.1793 -4.4007 -8598.2121 -1869.9640 -520.1847 -103.4231 -1.2514 -260.4840 -302.3981 -104.8235 -220.6338 -1714.0455 -1393.3203 -396.6290 -140.0473 -72.1073 -90.1986 0 -1061.9713822 3.156E-9 2.655E-5 0.9292606,-6.001516,5.0722554,-3.2554085,-3.5988844,-7.6773802 C01 [X(C13H12N2O6)] 2.6964567 0.2584968 -1.37223 @ -0.000069109 0.000002962 0.000022843 -0.000014076 -0.000007056 0.000020258 -0.000009422 0.000010283 -0.000013020 -0.000010902 0.000007969 -0.000008324 -0.000009310 -0.000011581 -0.000002045 -0.000017133 -0.000009918 -0.000007924 0.000002890 0.000073498 -0.000005647 0.000083589 0.000005540 -0.000000130 0.000001552 -0.000051766 -0.000004001 -0.000008922 0.000026232 -0.000005722 -0.000001421 -0.000026607 -0.000012363 0.000006657 0.000024797 -0.000023582 -0.000017809 0.000008909 0.000008142 0.000083271 0.000039210 0.000002112 0.000015842 -0.000005213 0.000005287 -0.000010549 0.000042533 0.000037500 0.000016817 -0.000119503 -0.000013167 -0.000003616 0.000008208 -0.000010341 0.000037586 0.000010982 -0.000008700 0.000038032 -0.000010576 0.000000876 -0.000111336 0.000004829 0.000014598 0.000001747 0.000000186 -0.000005114 0.000006468 -0.000010721 -0.000000515 0.000000279 -0.000003666 -0.000000726 -0.000002918 -0.000006123 0.000000850 0.000000554 -0.000010764 0.000003790 -0.000000131 0.000005302 0.000003261 0.000002852 0.000002110 0.000012832 0.000005014 -0.000001814 0.000005681 -0.000004494 0.000009525 -0.000014937 -0.000001148 -0.000004012 0.000001771 -0.000005812 -0.000001381 -0.000009420 -0.000005040 -0.000002376 0.000005877 280.1488999999998 AuxInfo=1/0/N:12,13,18,20,15,19,10,16,11,21,17,14,9,8,7,2,5,6,3,4,1/E:(1,2)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1/rA:33OO1O1O1O1O1NNCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s9;s10;s9;s9;s1s2s11;s11;s15;s7s16;s16;s17;s18;s8s19s20;s10;s10;s12;s12;s12;s13;s13;s13;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000264125 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H12N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1488999999998 0 1 AuxInfo=1/0/N:12,13,18,20,15,19,10,16,11,21,17,14,9,8,7,2,5,6,3,4,1/E:(1,2)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1/rA:33OO1O1O1O1O1NNCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s9;s10;s9;s9;s1s2s11;s11;s15;s7s16;s16;s17;s18;s8s19s20;s10;s10;s12;s12;s12;s13;s13;s13;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15097.inp" -scrdir="/scratch/" chk=000264125-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264125 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 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000151 0.000046 0.148838 0.029567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.286684e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1614.6990992053 234 552 234 76 76 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 33 33 33 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 0 280.1488999999998 AuxInfo=1/0/N:12,13,18,20,15,19,10,16,11,21,17,14,9,8,7,2,5,6,3,4,1/E:(1,2)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1/rA:33OO1O1O1O1O1NNCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s9;s10;s9;s9;s1s2s11;s11;s15;s7s16;s16;s17;s18;s8s19s20;s10;s10;s12;s12;s12;s13;s13;s13;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317834 0.000000 7.527157 6.659709 0.000000 5.587360 5.269352 2.275314 0.000000 8.664781 6.465629 6.265089 7.154429 0.000000 9.231222 7.277455 4.786701 6.273103 2.283529 0.000000 6.250190 5.449107 1.288564 1.294335 6.075818 5.033107 0.000000 8.318275 6.260070 5.019984 6.083922 1.289912 1.289392 4.937468 0.000000 1.527589 3.600374 7.435247 5.279868 9.564958 9.874489 6.184927 9.067875 0.000000 2.411488 3.649067 6.426771 4.341793 8.823936 9.025853 5.187834 8.255206 1.558225 0.000000 2.360586 2.500321 5.511229 3.664644 7.338041 7.601260 4.227240 6.788980 2.424240 1.517168 0.000000 2.462154 4.312624 7.254369 5.042473 10.041729 10.086686 6.091696 9.420472 1.537863 2.573435 3.224478 0.000000 2.447384 4.669601 8.874088 6.703546 10.805514 11.262195 7.628355 10.394916 1.529645 2.594436 3.718157 2.558423 0.000000 1.406926 1.248334 6.460625 4.741972 7.294276 7.864537 5.185899 6.933394 2.415497 2.431573 1.505200 3.248771 3.593969 0.000000 3.673241 3.179624 4.273478 2.686100 6.499126 6.510541 3.014404 5.804416 3.696539 2.551297 1.368145 4.236848 5.011121 2.587557 0.000000 4.567953 3.281843 3.687997 2.875054 5.057524 5.064030 2.552964 4.330663 4.938856 3.966266 2.574493 5.387073 6.288315 3.246530 1.478184 0.000000 5.783398 4.518329 2.383284 2.395413 4.786945 4.174056 1.489969 3.770769 6.036762 5.054568 3.789057 6.219715 7.457733 4.521077 2.551515 1.433019 0.000000 4.756049 2.922105 4.808996 4.284008 4.181511 4.805005 3.819957 3.785421 5.476685 4.658735 3.190444 6.135997 6.695967 3.351072 2.526433 1.425492 2.429418 0.000000 6.878740 5.274226 2.720182 3.615208 3.639267 2.766845 2.451816 2.487636 7.305377 6.378511 5.028530 7.496485 8.720254 5.548361 3.849771 2.493738 1.408148 2.829789 0.000000 6.018448 3.960001 5.000428 5.075179 2.778227 3.655384 4.297563 2.503371 6.834389 6.057400 4.578462 7.415976 8.061672 4.620261 3.823105 2.475892 2.810119 1.404085 2.459487 0.000000 6.954457 5.019551 4.121357 4.786447 2.376472 2.380274 3.743560 1.486750 7.624668 6.776793 5.320981 7.999816 8.961056 5.563453 4.318290 2.843918 2.410854 2.425148 1.403093 1.411943 0.000000 3.345012 4.544906 6.059025 3.892736 9.264704 9.208279 4.904771 8.566256 2.220126 1.102594 2.196482 2.681809 3.176531 3.348709 2.774570 4.239583 5.083521 5.190456 6.474221 6.552008 7.080314 0.000000 2.923375 4.091575 7.096940 5.136360 9.124775 9.482750 5.880381 8.645285 2.193780 1.108042 2.165291 3.478974 2.627785 2.973170 3.088759 4.454612 5.631873 4.963322 6.904799 6.357552 7.188350 1.789100 0.000000 2.759251 4.045713 6.291006 4.132764 9.300201 9.189869 5.161708 8.602295 2.194603 2.741605 2.944613 1.104529 3.517446 3.092444 3.691444 4.692788 5.363483 5.556641 6.613629 6.762185 7.204820 2.727525 3.810058 0.000000 3.437260 5.334536 7.543968 5.282118 10.873838 10.782487 6.451562 10.182462 2.182020 2.936533 3.898067 1.105075 2.800690 4.205452 4.787148 6.046723 6.781237 6.929104 8.116571 8.232671 8.740508 2.676850 3.736449 1.791114 0.000000 2.652857 4.554757 8.061959 5.916452 10.512563 10.649045 6.912525 9.957401 2.178959 3.516014 4.030108 1.102996 2.829322 3.671028 5.106641 6.126908 6.970645 6.739569 8.169324 7.959664 8.587692 3.761152 4.335352 1.790462 1.791701 0.000000 3.425329 5.604031 9.086126 6.866980 11.531806 11.849112 7.890229 11.043896 2.172179 2.880530 4.260195 2.864257 1.105290 4.449605 5.425031 6.809952 7.891284 7.370041 9.218281 8.762928 9.580449 3.110831 2.831441 3.850267 2.662445 3.274894 0.000000 2.660564 4.603572 9.208332 7.136523 10.632404 11.271035 7.943931 10.323874 2.181431 2.832480 3.822726 3.512463 1.103591 3.638628 5.110631 6.329843 7.607302 6.553331 8.813054 7.901770 8.917365 3.601135 2.467087 4.355363 3.837009 3.801835 1.793369 0.000000 2.718736 5.001758 9.596827 7.420554 11.355890 11.866770 8.351661 10.987087 2.178773 3.544475 4.492938 2.770055 1.103107 4.068469 5.823128 7.009838 8.167050 7.348026 9.388483 8.667211 9.586652 4.116255 3.692465 3.802757 3.072947 2.592342 1.790640 1.789253 0.000000 4.405255 4.245906 3.963753 2.294796 7.115570 6.874315 2.804444 6.310961 4.067030 2.708644 2.090547 4.502894 5.299657 3.519756 1.096538 2.180364 2.797705 3.384743 4.155361 4.568933 4.854139 2.519163 3.172085 3.976753 4.812717 5.495521 5.497441 5.453680 6.202721 0.000000 4.172856 2.323855 5.786058 4.969242 4.833421 5.769452 4.710901 4.660290 5.030540 4.324506 2.942562 5.901927 6.093871 2.827325 2.725197 2.168725 3.419931 1.090218 3.920000 2.159576 3.413524 5.048576 4.479300 5.499499 6.742766 6.445191 6.843586 5.820890 6.720364 3.676482 0.000000 7.816835 6.286600 2.367674 3.911265 3.988170 2.447757 2.640823 2.709177 8.163603 7.230527 5.948767 8.221651 9.609491 6.526431 4.728143 3.480719 2.179516 3.922266 1.092488 3.451488 2.178897 7.208555 7.800519 7.276334 8.775731 8.899146 10.053153 9.764043 10.274660 4.877655 5.012479 0.000000 6.465699 4.272679 6.059875 6.152125 2.440189 3.983836 5.389355 2.704953 7.432040 6.747780 5.289072 8.114528 8.558355 5.113588 4.707206 3.469992 3.902661 2.183360 3.439980 1.092748 2.171103 7.353366 6.953099 7.534816 8.987766 8.579903 9.331050 8.297094 9.111551 5.508461 2.509937 4.342178 0.000000 C13H12N2O6 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 0 280.1488999999998 AuxInfo=1/0/N:12,13,18,20,15,19,10,16,11,21,17,14,9,8,7,2,5,6,3,4,1/E:(1,2)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1/rA:33OO1O1O1O1O1NNCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s9;s10;s9;s9;s1s2s11;s11;s15;s7s16;s16;s17;s18;s8s19s20;s10;s10;s12;s12;s12;s13;s13;s13;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6037078 0.1534535 0.1282437 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= 11325 NPrTT= 59130 LenC2= 9526 LenP2D= 30747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.17D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1061.29890044999 -1061.40598155524 -0.107081105244 -1055.98506444594 5.420917109301 -1061.45266918753 -5.467604741597 -1059.56897446221 1.883694725322 -1061.88591173012 -2.316937267905 -1061.04006230243 0.845849427692 -1061.84181103619 -0.801748733768 -1061.86071535849 -0.018904322301 -1061.96429468241 -0.103579323914 -1061.97075308643 -0.006458404021 -1061.97129018597 -0.000537099541 -1061.97144663391 -0.000156447935 -1061.97148175871 -0.000035124800 -1061.97141536716 0.000066391545 -1061.97141080197 0.000004565188 -1061.97141603661 -0.000005234637 -1061.97141611420 -0.000000077587 -1061.97141625930 -0.000000145105 -1061.97141632434 -0.000000065033 -1061.97141633134 -0.000000007002 -1061.97141633153 -0.000000000188 -1061.97141633185 -0.000000000322 -1061.97141633191 -0.000000000061 -1061.97141633 24 1.057312904555e+03 -5.712168083644e+03 1.978184663552e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500041. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.10D+03 1.26D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.17D+03 9.41D+00. 99 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.36D+00 1.56D-01. 99 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 2.15D-03 4.32D-03. 82 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 5.11D-07 4.96D-05. 20 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 5.11D-11 6.19D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 7.65D-15 8.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.50D-14 Solved reduced A of dimension 501 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.504 -6.859 189.904 11.357 3.324 98.465 652.642 14.019 474.498 33.792 13.131 165.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2604.200S 2018-02-27T08:31:56.000+01:00 -18.82610 -18.82484 -18.81851 -18.81837 -18.81724 -18.77654 -14.23694 -14.22947 -10.04670 -10.01044 -10.00402 -9.99886 -9.98966 -9.97108 -9.96577 -9.96543 -9.96256 -9.95893 -9.94099 -9.91275 -9.91114 -1.13536 -1.12843 -1.01955 -0.97931 -0.97364 -0.95342 -0.85862 -0.79788 -0.78081 -0.76067 -0.74329 -0.69665 -0.68027 -0.65228 -0.64332 -0.60754 -0.59194 -0.55789 -0.55387 -0.53049 -0.50477 -0.49987 -0.48959 -0.48734 -0.48592 -0.47229 -0.46260 -0.45387 -0.44779 -0.43878 -0.43514 -0.42310 -0.41846 -0.39754 -0.39436 -0.38343 -0.38104 -0.37413 -0.36990 -0.36342 -0.35628 -0.34027 -0.33775 -0.31360 -0.30966 -0.29443 -0.29021 -0.28343 -0.28086 -0.27380 -0.26871 -0.26393 -0.25617 -0.25389 -0.23956 -0.16568 -0.15826 -0.11548 -0.08029 -0.06109 -0.00154 0.01972 0.02988 0.05150 0.05481 0.05788 0.07410 0.09273 0.09710 0.09777 0.10417 0.11004 0.11418 0.12422 0.12832 0.13077 0.13442 0.14017 0.14572 0.15459 0.16100 0.16491 0.17293 0.17780 0.18513 0.18884 0.19525 0.20687 0.20911 0.21284 0.21612 0.22514 0.24017 0.24230 0.25201 0.27238 0.27381 0.28120 0.28337 0.29041 0.29553 0.30136 0.30547 0.32132 0.33087 0.33208 0.33704 0.34468 0.34757 0.35611 0.35770 0.36428 0.36952 0.37284 0.37916 0.38781 0.39953 0.40922 0.42565 0.42934 0.43734 0.45469 0.47244 0.47851 0.48929 0.49559 0.49826 0.51673 0.52304 0.53131 0.53332 0.54639 0.55160 0.56329 0.57620 0.58782 0.60468 0.60712 0.62417 0.63975 0.65807 0.66589 0.67562 0.67819 0.69842 0.72062 0.72653 0.74694 0.76285 0.78089 0.79593 0.80098 0.82387 0.83253 0.84904 0.85600 0.86297 0.88921 0.89524 0.91663 0.92681 0.93944 0.95252 0.95705 0.97083 1.00487 1.01062 1.02826 1.04599 1.06149 1.06330 1.07483 1.10025 1.10945 1.12104 1.12805 1.15131 1.20902 1.22082 1.24756 1.28214 1.32114 1.33293 1.35796 1.40192 1.42744 1.53292 1.54613 1.67560 1.71389 1.74795 1.75762 22.23208 22.40703 22.46629 22.50081 22.52202 22.53661 22.60742 22.60984 22.61855 22.63621 22.66123 22.71604 22.73144 31.30687 31.33427 41.42635 41.43225 41.50586 41.52577 41.54476 41.55010 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 O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.237121 -0.225494 -0.181530 -0.192505 -0.191795 -0.189618 0.015374 0.023813 0.349821 -0.620945 0.211221 -0.694064 -0.719276 0.138846 -0.347256 0.325334 0.235572 -0.276367 -0.523509 -0.409712 0.427452 0.255485 0.252127 0.238025 0.217255 0.243895 0.215162 0.232341 0.240556 0.259677 0.293094 0.335086 0.299053 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 O O O N N C C C C C C C C C C C C C -0.237121 -0.225494 -0.181530 -0.192505 -0.191795 -0.189618 0.015374 0.023813 0.349821 -0.113332 0.211221 0.005112 -0.031216 0.138846 -0.087580 0.325334 0.235572 0.016727 -0.188423 -0.110659 0.427452 0.00000 -2.66977353e+00 3.82097875e-01 -1.39571696e+00 3.24504439e+02 -6.85894626e+00 1.89904375e+02 1.13572838e+01 3.32434465e+00 9.84645358e+01 -4.3965 -0.0007 -0.0005 -0.0001 3.9490 7.7860 15.6612 28.3693 41.8451 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6470 28.3610 41.8343 49.3401 57.5866 89.8705 101.3247 136.2347 152.1013 165.6826 195.3361 203.0118 243.9876 250.9700 287.1513 298.4741 322.9138 330.7717 341.5259 366.1997 385.8774 402.2245 438.2984 441.6445 494.8941 504.5492 521.5320 565.9209 573.5598 626.2825 645.9568 667.8923 678.5049 703.8456 716.7359 722.1671 743.2791 758.4662 789.8521 825.5973 843.5400 854.3058 875.4311 890.4827 915.3484 942.1047 962.7911 967.9270 988.1535 1008.3211 1027.4651 1052.7933 1106.2910 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