Gaussian 09 GINC-KIMIK2065 CBGUSER 000297924 EM64L-G09RevD.01 21-Apr-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 226.1246999999999 0 1 AuxInfo=1/0/N:17,11,12,13,15,8,9,10,16,14,6,7,5,2,4,3,1/CRV:4.3,5.3,9.3,10.3,15.1,16.1/rA:32OOO1O1NNNCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s1s5;s8s10;s6s9;s5;s3s5s7;s13;s4s7s15;s15;s8;s9;s10;s11;s11;s12;s12;s2;s13;s6;s6;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23838.inp" -scrdir="/scratch/" chk=000297924.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 000297924 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 15 15 17 17 17 9 10 8 25 14 16 10 13 14 12 27 28 14 16 29 9 11 18 12 19 11 20 21 22 23 24 15 26 16 17 30 31 32 1.466 1.4271 1.4313 0.9797 1.2191 1.2112 1.5175 1.408 1.4287 1.4779 1.02 1.0141 1.41 1.4433 1.0313 1.5516 1.5374 1.1107 1.5418 1.1089 1.5307 1.1149 1.1101 1.1088 1.1149 1.1154 1.3578 1.1028 1.4687 1.4906 1.1045 1.0996 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 10 10 13 12 12 27 14 14 16 2 2 2 9 9 11 1 1 1 8 8 12 1 1 1 5 5 11 8 8 8 10 10 21 6 6 6 9 9 23 5 5 15 3 3 5 13 13 16 4 4 7 15 15 15 30 30 31 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 10 25 13 14 14 27 28 28 16 29 29 9 11 18 11 18 18 8 12 19 12 19 19 5 11 20 11 20 20 10 21 22 21 22 22 9 23 24 23 24 24 15 26 26 5 7 7 16 17 17 7 15 15 30 31 32 31 32 32 111.5429 110.5897 119.7608 119.1702 120.9853 110.21 111.5072 107.6468 125.2608 116.7652 117.9712 107.2947 111.7089 108.0398 105.2872 112.0446 112.3818 106.3146 104.5772 105.0493 115.7828 111.6126 112.4466 106.3399 107.1097 105.7651 112.9566 108.2261 115.7835 105.0482 110.4135 113.3337 109.9907 113.3101 104.8245 114.5584 109.0441 108.6229 108.6435 109.5052 106.1334 122.0986 115.5661 122.3349 121.8726 122.1224 116.0031 121.3867 121.9625 116.6479 116.7958 128.972 114.2322 111.4267 111.5452 112.0238 106.6787 106.8893 107.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 10 10 10 9 9 9 25 25 25 13 13 13 14 14 14 10 10 14 14 10 10 13 13 27 27 27 28 28 28 16 16 29 29 14 14 29 29 2 2 2 11 11 11 18 18 18 2 2 2 9 9 9 18 18 18 1 1 1 8 8 8 19 19 19 1 1 1 5 5 5 20 20 20 5 5 26 26 13 13 17 17 13 13 13 16 16 16 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 15 9 9 9 10 10 10 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 14 14 14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 8 12 19 5 11 20 9 11 18 1 11 20 1 11 20 15 26 15 26 3 7 3 7 9 23 24 9 23 24 3 5 3 5 4 15 4 15 1 12 19 1 12 19 1 12 19 10 21 22 10 21 22 10 21 22 6 23 24 6 23 24 6 23 24 8 21 22 8 21 22 8 21 22 16 17 16 17 4 7 4 7 30 31 32 30 31 32 5.3899 128.3737 -113.0418 103.5934 -17.4387 -141.4811 -177.1459 -62.2364 61.8679 12.8021 130.0047 -100.4405 -170.4893 -53.2866 76.2682 178.5761 -1.2107 1.9285 -177.8584 1.8316 -178.6623 178.4988 -1.9952 67.7774 -170.2469 -54.9995 -51.7128 70.263 -174.4897 -179.7771 0.7182 -0.4042 -179.9089 -179.356 0.6353 1.278 -178.7307 127.8249 12.1908 -118.1608 8.6995 -106.9346 122.7138 -113.7502 130.6156 0.2641 -134.6073 -16.0665 101.1826 -18.469 100.0718 -142.6792 103.7632 -137.6959 -20.4469 168.8405 46.6467 -68.8605 -74.5464 163.2598 47.7526 55.4052 -66.7887 177.7041 22.1527 -96.6725 146.3778 -94.5955 146.5793 29.6296 139.8244 20.9992 -95.9505 -0.4351 -179.7906 179.3373 -0.0182 179.1919 -0.7981 -1.4198 178.5902 -174.6934 66.2014 -54.997 5.9221 -113.1831 125.6185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7918 LenP2D= 26151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.78D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00152 0.00342 0.00424 0.00531 0.00719 0.01059 0.01113 0.01272 0.01336 0.01486 0.01530 0.01960 0.02049 0.02278 0.03088 0.03482 0.03884 0.03917 0.04078 0.04264 0.04874 0.05142 0.05265 0.05487 0.06153 0.06337 0.06759 0.06820 0.07315 0.07487 0.07654 0.08169 0.08425 0.09506 0.12180 0.13354 0.15749 0.15886 0.16005 0.16023 0.16034 0.16143 0.16266 0.16968 0.17153 0.18031 0.19052 0.20068 0.21895 0.23250 0.23920 0.24872 0.25180 0.25416 0.26742 0.26817 0.28264 0.28380 0.29477 0.31075 0.31937 0.32083 0.32194 0.32477 0.32542 0.32662 0.32724 0.33205 0.33241 0.33414 0.33748 0.33903 0.33975 0.34524 0.36442 0.36828 0.37456 0.39591 0.40241 0.42314 0.42626 0.43405 0.44488 0.45367 0.46874 0.51403 0.52110 0.83061 0.97480 RFO step: Lambda=-3.96566252D-07. 1 2 3 0.00161266 0.00000195 0.00000000 0.00000515 0.00000489 0.00000489 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.85444 2.74592 2.77140 1.86966 2.39223 2.39186 2.86720 2.63723 2.66594 2.77018 1.93358 1.93213 2.64762 2.70049 1.93746 2.93916 2.92561 2.09714 2.93458 2.09006 2.90940 2.08095 2.08740 2.07909 2.08867 2.08851 2.60230 2.06389 2.77835 2.85063 2.08857 2.08849 2.08516 1.92754 1.90602 2.13055 2.02137 2.12958 1.97541 2.01618 1.98873 2.23224 2.01882 2.03208 1.91110 1.98588 1.91643 1.80195 1.92069 1.92459 1.81841 1.90524 1.85601 2.00862 1.95656 1.91028 1.90603 1.85212 1.90983 1.95906 1.86142 1.97489 1.79614 1.90376 1.99846 1.90335 1.96180 1.89683 1.99466 1.91342 1.90523 1.87118 1.90813 1.86686 2.15165 1.99341 2.13772 2.14139 2.15480 1.98698 2.07352 2.15208 2.05752 2.09586 2.19572 1.99158 1.93407 1.93269 1.94416 1.85386 1.89924 1.89711 -0.16386 1.99026 -2.23367 1.87872 -0.23657 -2.37293 -3.13988 -1.13385 1.03265 -0.11754 1.93140 -2.17966 2.96281 -1.27143 0.90069 3.11849 0.00714 0.04191 -3.06944 0.02531 -3.12131 3.10570 -0.04091 1.05501 -3.12731 -1.08764 -1.28237 0.81849 2.85816 -3.13284 0.01382 -0.00097 -3.13750 -3.13652 0.01328 0.01486 -3.11852 2.61256 0.52718 -1.67090 0.49161 -1.59377 2.49133 -1.56256 2.63524 0.43716 -2.69885 -0.67950 1.44999 -0.62918 1.39017 -2.76353 1.42225 -2.84158 -0.71209 2.89173 0.76749 -1.25038 -1.35484 2.80411 0.78624 0.86687 -1.25737 3.00795 0.54038 -1.47927 2.69922 -1.54043 2.72310 0.61841 2.63488 0.61523 -1.48947 -0.01114 -3.14019 3.09775 -0.03130 3.13559 -0.01477 -0.01786 3.11497 -2.11946 2.11110 -0.00235 1.03456 -1.01806 -3.13151 0.00008 -0.00003 0.00002 0.00001 -0.00003 0.00005 0.00001 -0.00002 0.00003 0.00011 0.00006 0.00007 0.00002 -0.00005 -0.00001 0.00006 -0.00002 -0.00001 -0.00006 0.00000 0.00009 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00011 0.00014 0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00010 0.00011 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00003 0.00005 -0.00005 -0.00001 -0.00006 -0.00005 0.00011 -0.00006 0.00004 0.00002 -0.00005 -0.00007 0.00013 0.00007 -0.00006 -0.00003 0.00001 0.00000 0.00002 0.00004 0.00001 0.00001 0.00002 0.00003 0.00004 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00011 0.00009 -0.00009 0.00001 0.00007 0.00005 -0.00005 0.00000 -0.00007 0.00023 0.00009 0.00011 -0.00007 -0.00008 -0.00001 0.00001 0.00006 0.00000 -0.00002 0.00001 0.00010 0.00001 -0.00003 0.00002 -0.00001 -0.00002 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0.00062 0.00053 -0.00019 -0.00006 -0.00030 -0.00016 -0.00002 -0.00027 -0.00007 0.00006 -0.00018 -0.00178 -0.00191 -0.00186 -0.00177 -0.00190 -0.00185 -0.00143 -0.00156 -0.00151 -0.00002 0.00012 0.00008 0.00022 -0.00019 0.00017 -0.00033 0.00004 -0.00237 -0.00231 -0.00234 -0.00222 -0.00217 -0.00220 0.00024 -0.00017 -0.00004 -0.00001 -0.00005 -0.00001 0.00015 -0.00004 0.00004 0.00037 0.00016 0.00019 0.00009 -0.00003 -0.00003 0.00010 -0.00006 0.00000 -0.00024 0.00000 0.00011 -0.00005 0.00007 -0.00005 0.00000 -0.00005 0.00003 0.00000 0.00004 0.00003 0.00008 -0.00003 -0.00002 0.00002 -0.00004 -0.00032 0.00041 -0.00008 -0.00056 -0.00055 -0.00080 0.00016 -0.00007 -0.00009 -0.00024 0.00013 0.00002 -0.00001 -0.00006 0.00014 -0.00002 -0.00011 0.00001 -0.00008 -0.00007 0.00026 0.00002 -0.00009 -0.00007 0.00014 -0.00005 0.00006 0.00000 -0.00006 0.00004 -0.00021 0.00008 0.00012 0.00004 0.00007 -0.00030 0.00015 -0.00003 0.00008 0.00015 -0.00005 -0.00010 0.00017 -0.00009 -0.00008 -0.00005 -0.00006 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0.00037 0.00041 0.00045 0.00036 0.00040 0.00035 0.00025 0.00030 -0.00009 -0.00018 -0.00058 -0.00021 -0.00029 -0.00069 -0.00006 -0.00015 -0.00055 -0.00131 -0.00129 -0.00129 -0.00134 -0.00132 -0.00132 -0.00107 -0.00105 -0.00105 -0.00003 0.00020 -0.00007 0.00015 0.00005 0.00014 -0.00016 -0.00008 -0.00247 -0.00272 -0.00274 -0.00225 -0.00250 -0.00251 2.85457 2.74584 2.77127 1.86966 2.39225 2.39191 2.86730 2.63720 2.66591 2.77078 1.93383 1.93243 2.64763 2.70039 1.93742 2.93927 2.92561 2.09714 2.93432 2.09006 2.90962 2.08091 2.08744 2.07905 2.08866 2.08844 2.60237 2.06392 2.77856 2.85093 2.08859 2.08843 2.08518 1.92769 1.90609 2.13048 2.02145 2.12957 1.97452 2.01524 1.98750 2.23228 2.01880 2.03207 1.91099 1.98602 1.91645 1.80203 1.92057 1.92457 1.81826 1.90539 1.85583 2.00857 1.95656 1.91048 1.90597 1.85228 1.90996 1.95906 1.86124 1.97485 1.79631 1.90372 1.99839 1.90321 1.96177 1.89692 1.99463 1.91338 1.90476 1.87140 1.90832 1.86702 2.15176 1.99336 2.13765 2.14144 2.15476 1.98697 2.07334 2.15191 2.05787 2.09568 2.19585 1.99163 1.93377 1.93241 1.94473 1.85434 1.89889 1.89697 -0.16522 1.98884 -2.23488 1.88048 -0.23487 -2.37135 -3.13654 -1.13039 1.03620 -0.11878 1.93032 -2.18093 2.96178 -1.27230 0.89964 3.11864 0.00734 0.04185 -3.06946 0.02487 -3.12148 3.10547 -0.04089 1.05522 -3.12687 -1.08731 -1.27835 0.82274 2.86231 -3.13247 0.01393 -0.00098 -3.13777 -3.13662 0.01310 0.01514 -3.11833 2.61322 0.52778 -1.67054 0.49211 -1.59333 2.49153 -1.56203 2.63572 0.43739 -2.69839 -0.67912 1.45041 -0.62873 1.39053 -2.76312 1.42260 -2.84133 -0.71179 2.89164 0.76731 -1.25095 -1.35504 2.80381 0.78555 0.86681 -1.25752 3.00740 0.53907 -1.48056 2.69793 -1.54177 2.72178 0.61708 2.63381 0.61418 -1.49052 -0.01117 -3.14000 3.09768 -0.03115 3.13564 -0.01463 -0.01803 3.11489 -2.12194 2.10838 -0.00509 1.03231 -1.02056 -3.13402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000033 0.008112 0.001613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.134128e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 15 15 17 17 17 9 10 8 25 14 16 10 13 14 12 27 28 14 16 29 9 11 18 12 19 11 20 21 22 23 24 15 26 16 17 30 31 32 1.5105 1.4531 1.4666 0.9894 1.2659 1.2657 1.5173 1.3956 1.4108 1.4659 1.0232 1.0224 1.4011 1.429 1.0253 1.5553 1.5482 1.1098 1.5529 1.106 1.5396 1.1012 1.1046 1.1002 1.1053 1.1052 1.3771 1.0922 1.4702 1.5085 1.1052 1.1052 1.1034 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 9 8 10 10 13 12 12 27 14 14 16 2 2 2 9 9 11 1 1 1 8 8 12 1 1 1 5 5 11 8 8 8 10 10 21 6 6 6 9 9 23 5 5 15 3 3 5 13 13 16 4 4 7 15 15 15 30 30 31 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 10 25 13 14 14 27 28 28 16 29 29 9 11 18 11 18 18 8 12 19 12 19 19 5 11 20 11 20 20 10 21 22 21 22 22 9 23 24 23 24 24 15 26 26 5 7 7 16 17 17 7 15 15 30 31 32 31 32 32 110.4398 109.2072 122.0715 115.8158 122.0159 113.1825 115.5186 113.9456 127.8981 115.6701 116.4296 109.4981 113.7823 109.8031 103.244 110.0476 110.271 104.1871 109.1623 106.3415 115.0852 112.1025 109.4509 109.2075 106.1187 109.4251 112.246 106.6516 113.1528 102.9113 109.0773 114.5032 109.0538 112.4029 108.6805 114.2856 109.6308 109.1619 107.2109 109.3276 106.9633 123.2805 114.2138 122.4821 122.6925 123.4612 113.8456 118.8038 123.3051 117.8874 120.0839 125.8053 114.1089 110.8141 110.7349 111.3919 106.2181 108.8186 108.6964 -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 = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 10 10 10 9 9 9 25 25 25 13 13 13 14 14 14 10 10 14 14 10 10 13 13 27 27 27 28 28 28 16 16 29 29 14 14 29 29 2 2 2 11 11 11 18 18 18 2 2 2 9 9 9 18 18 18 1 1 1 8 8 8 19 19 19 1 1 1 5 5 5 20 20 20 5 5 26 26 13 13 17 17 13 13 13 16 16 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 9 9 9 10 10 10 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 14 14 14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 8 12 19 5 11 20 9 11 18 1 11 20 1 11 20 15 26 15 26 3 7 3 7 9 23 24 9 23 24 3 5 3 5 4 15 4 15 1 12 19 1 12 19 1 12 19 10 21 22 10 21 22 10 21 22 6 23 24 6 23 24 6 23 24 8 21 22 8 21 22 8 21 22 16 17 16 17 4 7 4 7 30 31 32 30 31 -9.3883 114.0337 -127.9799 107.6424 -13.5546 -135.9588 -179.9019 -64.9646 59.1667 -6.7347 110.661 -124.8856 169.7568 -72.8474 51.606 178.6761 0.409 2.4013 -175.8658 1.45 -178.8379 177.9437 -2.3442 60.4476 -179.1817 -62.3173 -73.4745 46.8963 163.7607 -179.4983 0.7921 -0.0556 -179.7652 -179.7093 0.761 0.8516 -178.6781 149.6887 30.2052 -95.7356 28.167 -91.3165 142.7427 -89.5283 150.9882 25.0474 -154.6327 -38.9322 83.0785 -36.0496 79.6509 -158.3384 81.4889 -162.8106 -40.7999 165.6839 43.9738 -71.6413 -77.6264 160.6635 45.0484 49.6683 -72.0418 172.3431 30.9617 -84.7557 154.6542 -88.2604 156.0223 35.4321 150.9674 35.2501 -85.3401 -0.6384 -179.9199 177.488 -1.7935 179.6558 -0.846 -1.0236 178.4746 -121.4363 120.9571 -0.1347 59.276 -58.3306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.1246999999999 AuxInfo=1/0/N:17,11,12,13,15,8,9,10,16,14,6,7,5,2,4,3,1/CRV:4.3,5.3,9.3,10.3,15.1,16.1/rA:32OOO1O1NNNCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s1s5;s8s10;s6s9;s5;s3s5s7;s13;s4s7s15;s15;s8;s9;s10;s11;s11;s12;s12;s2;s13;s6;s6;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.451446 0.000000 4.191577 5.234931 0.000000 6.166325 8.287147 4.566740 0.000000 2.357516 4.651264 2.316651 4.077350 0.000000 3.733395 2.883488 7.248976 9.283405 5.799409 0.000000 4.754066 6.554439 2.302662 2.264116 2.407379 8.012827 0.000000 2.415472 1.431341 4.156240 6.875116 3.293658 3.282157 5.210223 0.000000 1.465994 2.403462 4.856675 6.862643 3.261359 2.540817 5.492179 1.551590 0.000000 1.427074 3.575861 2.827214 5.594512 1.517506 4.780274 3.805724 2.434849 2.392090 0.000000 2.380079 2.457694 2.881161 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-130.8325 -97.8836 -96.8944 -7.9867 -14.4389 1.5239 -22.2957 10.6532 11.6424 -7.9867 -14.4389 1.5239 55.9403 2.1845 -42.5498 0.6019 87.2914 -1.0571 -7.9234 21.5691 -4.4877 11.9341 -5830.8132 -1299.5982 -365.7902 -75.4595 -407.0431 -15.0219 -36.8747 -124.5946 -33.6808 -929.6031 -808.6078 -248.4063 16.5370 -72.5701 19.0777 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 0 226.1246999999999 AuxInfo=1/0/N:17,11,12,13,15,8,9,10,16,14,6,7,5,2,4,3,1/CRV:4.3,5.3,9.3,10.3,15.1,16.1/rA:32OOO1O1NNNCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s1s5;s8s10;s6s9;s5;s3s5s7;s13;s4s7s15;s15;s8;s9;s10;s11;s11;s12;s12;s2;s13;s6;s6;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.658375 0.000000 4.190202 5.544284 0.000000 6.301048 8.094136 4.684724 0.000000 2.421598 4.614967 2.349893 4.116786 0.000000 3.814046 2.903768 7.345450 9.590107 5.896572 0.000000 4.768772 6.498316 2.349759 2.336138 2.356127 8.173422 0.000000 2.419149 1.466560 4.438966 6.768990 3.189329 3.299776 5.186829 0.000000 1.510502 2.468309 5.077783 7.103928 3.381514 2.536331 5.670385 1.555336 0.000000 1.453076 3.722995 2.771750 5.632597 1.517256 4.770707 3.737107 2.415017 2.434348 0.000000 2.392476 2.525631 3.117576 6.380880 2.537931 4.350783 4.415533 1.548165 2.432938 1.539587 0.000000 2.496612 2.799274 6.116105 8.589924 4.707332 1.465916 7.039087 2.622711 1.552912 3.467233 3.308043 0.000000 2.746958 5.124153 3.617816 3.639819 1.395564 6.069368 2.719271 3.673685 3.572275 2.549173 3.562346 5.020023 0.000000 3.706172 5.441030 1.265915 3.659774 1.410754 7.087503 1.401061 4.146287 4.638829 2.481242 3.153466 5.888488 2.454662 0.000000 4.117788 6.263156 4.165731 2.437420 2.439892 7.332455 2.433141 4.857656 4.878895 3.831552 4.751606 6.357630 1.377078 2.899903 0.000000 5.053159 6.949856 3.691934 1.265718 2.853881 8.394068 1.429039 5.586403 5.886633 4.370605 5.166653 7.353995 2.451310 2.542603 1.470237 0.000000 5.043635 7.159936 5.673824 2.932461 3.836700 7.916806 3.817223 5.819146 5.648661 5.087250 6.000101 7.097762 2.540307 4.408100 1.508487 2.551831 0.000000 2.919548 2.117815 4.497826 6.090087 3.065444 4.032777 4.775971 1.109758 2.198639 2.838396 2.195195 3.515535 3.271056 3.983523 4.253213 4.988688 5.115794 0.000000 2.108312 3.049736 5.758730 7.037355 3.765969 2.727717 5.940762 2.221900 1.106010 3.191209 3.345204 2.186017 3.533384 5.112517 4.702308 5.891367 5.191084 2.394315 0.000000 2.094845 4.526776 2.605623 6.008572 2.114765 5.381300 3.970282 3.368900 3.271487 1.101194 2.217239 3.975671 3.250115 2.655222 4.427606 4.782907 5.731317 3.905678 4.097682 0.000000 2.842352 2.638985 3.631753 7.371865 3.444604 4.206663 5.296176 2.175970 2.818980 2.168144 1.104606 3.158591 4.532280 3.951201 5.766196 6.153243 7.021116 3.083989 3.879728 2.415021 0.000000 3.336210 3.036122 2.604742 6.012520 2.663941 5.305923 3.980514 2.240565 3.418324 2.207237 1.100205 4.369580 3.786149 2.809883 4.755851 4.883200 6.091895 2.493034 4.208952 2.759252 1.791396 0.000000 2.574210 3.888198 6.494678 8.810519 4.980976 2.111685 7.335387 3.514816 2.156132 3.773349 4.011826 1.105277 5.183896 6.215067 6.511894 7.581077 7.162565 4.330096 2.564756 4.105501 3.858117 5.108602 0.000000 2.831245 2.754477 5.826263 8.877409 4.831714 2.105689 7.099833 2.764544 2.183814 3.413582 3.027294 1.105191 5.427491 5.831284 6.792755 7.619990 7.708369 3.827970 3.092165 3.717994 2.524571 4.053848 1.776479 0.000000 4.371769 0.989381 5.504592 8.122168 4.892226 3.842310 6.504486 2.020985 3.332226 4.153365 2.756546 3.762954 5.492152 5.502862 6.521174 7.037671 7.479210 2.379803 3.890727 4.934174 2.895766 2.904211 4.847478 3.591131 0.000000 2.256445 4.849146 4.442631 4.584463 2.095398 5.321053 3.806748 3.447057 2.948262 2.664935 3.676921 4.342909 1.092166 3.393418 2.169002 3.466949 2.812675 3.140551 2.695418 3.445041 4.564674 4.166627 4.407986 4.926519 5.384298 0.000000 4.223868 2.263521 7.325741 9.629441 6.020799 1.023204 8.189995 3.064303 2.803933 4.950932 4.229399 2.092076 6.260208 7.118270 7.479677 8.456356 8.111874 3.736356 3.037734 5.644257 4.102766 5.048922 2.990718 2.457983 3.097854 5.617868 0.000000 4.174949 3.635677 7.964261 9.765303 6.287751 1.022439 8.552547 3.885232 2.930767 5.307653 5.064390 2.117942 6.238866 7.567652 7.430087 8.610015 7.824358 4.426840 2.731280 5.972926 5.061210 6.019099 2.410469 2.989969 4.566886 5.370349 1.715092 0.000000 5.681616 7.221209 2.546607 2.526105 3.276932 9.053082 1.025259 5.986059 6.580979 4.538330 5.090194 7.909206 3.744448 2.063646 3.359643 2.097037 4.636047 5.592219 6.910125 4.637758 5.891669 4.502916 8.231781 7.881860 7.127584 4.831271 9.026120 9.481997 0.000000 5.803338 7.437143 6.162064 2.916050 4.478747 8.409669 4.174501 6.191886 6.216502 5.769687 6.475040 7.712925 3.270121 4.915341 2.163770 2.843690 1.105225 5.339152 5.708195 6.498917 7.546213 6.440923 7.890677 8.331428 7.651711 3.595012 8.494042 8.302916 4.884383 0.000000 5.731728 8.149086 6.133803 2.913949 4.475081 8.793164 4.154198 6.767645 6.506546 5.755948 6.815724 7.900271 3.266596 4.894804 2.162743 2.835765 1.105184 6.133350 6.081693 6.246516 7.796542 6.905385 7.855812 8.491867 8.487183 3.575781 9.057946 8.685523 4.856081 1.767839 0.000000 4.712839 6.883516 6.172384 4.016819 4.064528 7.282440 4.602201 5.592970 5.191015 5.068411 5.989169 6.558604 2.669963 4.928449 2.169631 3.488154 1.103419 4.944477 4.573289 5.775435 6.965811 6.258909 6.550313 7.288274 7.319750 2.486026 7.548885 7.077121 5.507896 1.796059 1.794653 0.000000 0.9184263 0.2507540 0.2204792 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= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7890 LenP2D= 26079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.68D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -853.736246635042 -853.425586351528 0.310660283515 -854.014838178063 -0.589251826535 -854.085083476447 -0.070245298385 -854.148563168270 -0.063479691823 -854.156592597138 -0.008029428868 -854.157259470508 -0.000666873370 -854.157334511440 -0.000075040932 -854.157348936345 -0.000014424905 -854.157403327881 -0.000054391536 -854.157401935211 0.000001392670 -854.157403900232 -0.000001965022 -854.157403887871 0.000000012361 -854.157403946614 -0.000000058742 -854.157403950808 -0.000000004194 -854.157403950974 -0.000000000166 -854.157403951033 -0.000000000059 -854.157403951022 0.000000000011 -854.157403951 18 8.509311425722e+02 -4.552287012098e+03 1.569797561890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.82241527e-01 1.54781857e-01 5.70740154e-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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002327577 -0.000419319 -0.015445066 -0.025651754 0.004410397 0.001420119 -0.015572134 0.066136195 -0.001172676 0.071858166 -0.025425337 0.025991572 0.012364822 -0.006101058 0.006048589 0.000959360 0.005811325 -0.003729822 -0.017607280 -0.010590044 -0.008483659 0.004503448 -0.005819005 0.003474784 -0.000164449 -0.007344313 0.000916612 0.012838193 0.003187666 -0.009905945 0.006892149 0.016233800 0.003364741 -0.011136989 -0.002727919 -0.004357311 -0.013662117 0.012934623 -0.004184834 0.014829188 -0.051588039 -0.001120601 0.015125646 -0.003009788 0.005832605 -0.060128255 0.034389950 -0.019921878 0.007295628 -0.013902774 0.000961017 0.005210502 -0.002157270 -0.003699188 -0.006890254 -0.000909412 0.002817824 0.001323727 0.003135664 0.009057002 -0.001342956 -0.006794478 -0.001038952 -0.001166349 -0.005900135 -0.004239155 0.001791031 0.003161515 0.005426298 0.003022659 -0.005882475 0.004828734 -0.000439852 0.006800025 0.004469483 0.004041039 0.006631422 0.002405618 -0.004031730 0.008153666 0.001396985 0.001891202 -0.015237939 0.003553977 -0.003974787 -0.004567688 -0.001919826 -0.000786450 0.003081907 -0.000031943 -0.000166312 -0.002398323 -0.003742643 -0.003552664 -0.003292841 0.001027539 0.071858166 0.015679173 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -854.179276941039 -854.179481546483 -0.000204605444 -854.179477799215 0.000003747268 -854.179483289293 -0.000005490078 -854.179351283999 0.000132005294 -854.179350325075 0.000000958924 -854.179351686925 -0.000001361851 -854.179351735116 -0.000000048190 -854.179351764021 -0.000000028906 -854.179351764271 -0.000000000250 -854.179351764417 -0.000000000146 -854.179351764438 -0.000000000020 -854.179351764433 0.000000000005 -854.179351764 13 8.503003928592e+02 -4.531157563095e+03 1.559514258844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797841 -18.792641 -18.757082 -18.747243 -14.076159 -14.058114 -13.969596 -10.053365 -10.018538 -10.018396 -9.984468 -9.971511 -9.969582 -9.934909 -9.927356 -9.926263 -9.902631 -0.997882 -0.978246 -0.958458 -0.956575 -0.900053 -0.855562 -0.800754 -0.753905 -0.732690 -0.703329 -0.654899 -0.623497 -0.621065 -0.598920 -0.562776 -0.542829 -0.518821 -0.504688 -0.490626 -0.478092 -0.466404 -0.444567 -0.442271 -0.427022 -0.417983 -0.408531 -0.391239 -0.384438 -0.377055 -0.371893 -0.369580 -0.364359 -0.358113 -0.349349 -0.344191 -0.340611 -0.329138 -0.319709 -0.308369 -0.289813 -0.256527 -0.251722 -0.248161 -0.243515 -0.216459 -0.211563 -0.175355 -0.078868 -0.042745 -0.008135 0.036063 0.051757 0.057287 0.068778 0.077965 0.078307 0.085495 0.089469 0.098891 0.104297 0.111358 0.114691 0.125583 0.129627 0.142541 0.146605 0.156537 0.161619 0.167301 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31.477228 41.493022 41.532985 41.549282 41.557928 29.117195 29.118217 29.117542 29.117456 22.044418 22.043570 22.049708 15.958563 15.960460 15.956936 15.959722 15.954643 15.958559 15.954613 15.958843 15.954984 15.956369 2.194096 2.366066 2.555817 2.561686 2.282839 2.200708 1.785859 1.691109 1.728727 1.714014 1.647537 1.574318 1.728443 1.589533 1.717963 1.606925 1.563072 1.350328 1.518213 1.354507 1.360138 1.350192 1.249728 1.645059 1.502246 1.498128 1.499347 2.140289 1.217945 1.462181 1.623270 1.609932 1.608851 1.513511 1.490427 1.547358 1.675396 1.754427 1.539465 1.989849 2.262820 2.197776 2.186022 2.363271 2.431541 1.788990 1.728480 1.860424 2.210718 1.817647 1.797369 2.044520 1.737739 1.493591 1.611538 1.293361 1.583798 1.876978 1.556320 1.420383 1.707084 1.584092 1.405875 1.972742 1.672976 1.373777 1.457414 1.811260 1.416406 1.170262 1.712037 1.648515 1.463798 1.634561 1.635510 1.475871 1.512773 1.696561 1.653810 1.409578 1.791261 1.428065 1.416345 1.716105 1.758011 1.620367 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.284093 -0.450714 -0.244758 -0.210888 -0.225571 -0.516340 -0.424140 -0.130084 -0.055434 -0.010750 -0.525687 -0.460253 -0.175744 0.203827 0.206468 0.088880 -0.808869 0.234301 0.236293 0.277978 0.242326 0.296190 0.230578 0.227723 0.355797 0.300748 0.295167 0.241760 0.354807 0.270335 0.234507 0.225642 0.00000 -14.05811 -13.96960 -10.05336 -10.01854 -10.01840 -9.98447 -9.97151 -9.96958 -9.93491 -9.92736 -9.92626 -9.90263 -0.99788 -0.97825 -0.95846 -0.95657 -0.90005 -0.85556 -0.80075 -0.75390 -0.73269 -0.70333 -0.65490 -0.62350 -0.62106 -0.59892 -0.56278 -0.54283 -0.51882 -0.50469 -0.49063 -0.47809 -0.46640 -0.44457 -0.44227 -0.42702 -0.41798 -0.40853 -0.39124 -0.38444 -0.37706 -0.37189 -0.36958 -0.36436 -0.35811 -0.34935 -0.34419 -0.34061 -0.32914 -0.31971 -0.30837 -0.28981 -0.25653 -0.25172 -0.24816 -0.24351 -0.21646 -0.21156 -0.17535 -0.07887 -0.04275 -0.00813 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79784 -18.79264 -18.75708 -18.74724 -14.07616 -14.05811 -13.96960 -10.05336 -10.01854 -10.01840 -9.98447 -9.97151 -9.96958 -9.93491 -9.92736 -9.92626 -9.90263 -0.99788 -0.97825 -0.95846 -0.95657 -0.90005 -0.85556 -0.80075 -0.75390 -0.73269 -0.70333 -0.65490 -0.62350 -0.62106 -0.59892 -0.56278 -0.54283 -0.51882 -0.50469 -0.49063 -0.47809 -0.46640 -0.44457 -0.44227 -0.42702 -0.41798 -0.40853 -0.39124 -0.38444 -0.37706 -0.37189 -0.36958 -0.36436 -0.35811 -0.34935 -0.34419 -0.34061 -0.32914 -0.31971 -0.30837 -0.28981 -0.25653 -0.25172 -0.24816 -0.24351 -0.21646 -0.21156 -0.17535 -0.07887 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6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13241 0.85931 0.94577 0.92717 1.11516 1.11103 1.17662 0.32676 0.30604 0.38475 1.13232 0.85949 0.94147 0.92431 1.08507 1.20912 1.14936 0.38809 0.41990 0.35395 1.13251 0.85919 0.97124 0.86302 1.26388 1.03905 1.07879 0.42235 0.24330 0.39711 1.13253 0.85916 0.97491 0.85625 1.03902 1.30612 1.02762 0.23190 0.45135 0.36670 1.15921 0.83100 0.82854 0.69890 0.98169 0.97456 1.12976 0.14602 0.04076 0.39301 1.15924 0.83128 0.83042 0.73245 1.10734 0.96203 1.02460 0.46167 0.15803 0.28065 1.15921 0.83104 0.83202 0.73147 0.98896 0.99589 1.12864 0.15342 0.14598 0.43031 1.17445 0.81408 0.74099 0.57369 0.77607 0.87978 0.88739 0.05491 0.06122 0.15189 1.17457 0.81389 0.75372 0.55354 0.80703 0.92998 0.77603 0.03564 0.14059 0.06066 1.17452 0.81402 0.75599 0.54691 0.75592 0.80002 0.94948 0.00478 0.04644 0.17537 1.17426 0.81416 0.72804 0.63602 0.91042 0.89629 0.87687 0.20026 0.12772 0.15273 1.17434 0.81425 0.73277 0.62442 0.80495 0.93940 0.88485 0.07627 0.24734 0.14117 1.17439 0.81403 0.76228 0.48328 0.96104 0.84051 0.78890 0.10039 0.11125 0.19950 1.17443 0.81441 0.79134 0.13630 0.84387 0.86589 0.80327 0.15488 0.06650 0.15725 1.17431 0.81408 0.74861 0.40044 0.88451 0.90202 0.82471 -0.09233 -0.10321 0.20383 1.17454 0.81400 0.79045 0.25470 0.87821 0.85017 0.76253 0.09650 0.12455 0.16401 1.17419 0.81435 0.72375 0.73329 0.93713 0.85945 0.93640 0.20938 0.14333 0.23261 0.51766 0.25105 0.51843 0.25611 0.51400 0.19846 0.50779 0.24435 0.50925 0.21323 0.51287 0.25170 0.51437 0.26691 0.48553 0.15835 0.50810 0.19826 0.49376 0.19907 0.50362 0.23431 0.48167 0.15915 0.50578 0.24892 0.50551 0.24558 0.51037 0.27934 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 O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.285016 -0.463069 -0.270439 -0.245569 -0.183447 -0.547699 -0.396939 -0.114465 -0.045650 -0.023449 -0.516772 -0.439753 -0.235572 0.191856 0.243029 0.090346 -0.763875 0.231282 0.225453 0.287535 0.247863 0.277521 0.235430 0.218721 0.356120 0.293642 0.307177 0.262067 0.359174 0.245301 0.248905 0.210290 0.00000 -1.13535198e+00 -5.29590684e-01 8.15403075e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8858 -1.3461 2.0725 3.7994 -131.1088 -97.2690 -97.6502 -0.0346 -11.1166 3.2784 -22.4328 11.4070 11.0258 -0.0346 -11.1166 3.2784 24.2312 -20.4410 -16.4558 -10.6896 33.0468 -11.2761 -9.0265 22.5986 3.7292 3.0475 -6051.0338 -1205.0812 -402.2391 142.2466 -366.8743 7.3020 54.2826 -124.3476 48.2230 -832.8539 -848.9262 -252.2244 35.3399 -26.7306 -24.3307 0 -854.1793518 3.551E-9 5.448E-5 -16.6782279,8.4808502,8.1973777,-0.0257137,-8.2649266,2.4374192 C01 [X(C10H15N3O4)] -1.135352 -0.5295907 0.8154031 @ 0.000089576 0.000049482 -0.000053021 -0.000011298 -0.000061003 0.000048312 0.000054357 -0.000017648 -0.000011152 0.000050134 0.000032372 0.000019852 0.000014660 0.000025506 -0.000038206 -0.000156480 0.000043288 -0.000074543 0.000066717 -0.000045177 0.000029258 0.000034025 0.000112512 0.000000612 -0.000168532 -0.000090487 0.000003045 -0.000014298 -0.000073482 -0.000061610 0.000012644 0.000030304 0.000140454 0.000196777 0.000056635 -0.000053856 -0.000028410 0.000069004 -0.000010590 -0.000033634 0.000025791 0.000016533 0.000051732 0.000010590 0.000023228 -0.000049256 0.000117347 -0.000041126 0.000015681 -0.000143531 -0.000049008 -0.000020425 -0.000019223 -0.000010612 0.000023391 0.000003224 0.000009713 0.000001539 -0.000007525 0.000012040 -0.000014426 -0.000019861 -0.000031963 -0.000012991 -0.000017764 -0.000000689 -0.000014702 0.000003664 0.000001649 -0.000013802 -0.000008300 0.000022608 -0.000004767 0.000043511 -0.000025939 -0.000011552 -0.000015146 -0.000005481 0.000017615 0.000007373 0.000066298 0.000029466 -0.000071305 0.000050517 -0.000011497 -0.000007467 -0.000010665 -0.000061737 0.000007429 0.000027175 -0.000059782 0.000031819 -0.000029940 0.000029275 -0.000071930 0.000037106 226.1246999999999 AuxInfo=1/0/N:17,11,12,13,15,8,9,10,16,14,6,7,5,2,4,3,1/CRV:4.3,5.3,9.3,10.3,15.1,16.1/rA:32OOO1O1NNNCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s1s5;s8s10;s6s9;s5;s3s5s7;s13;s4s7s15;s15;s8;s9;s10;s11;s11;s12;s12;s2;s13;s6;s6;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000297924 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H15N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1246999999999 0 1 AuxInfo=1/0/N:17,11,12,13,15,8,9,10,16,14,6,7,5,2,4,3,1/CRV:4.3,5.3,9.3,10.3,15.1,16.1/rA:32OOO1O1NNNCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s1s5;s8s10;s6s9;s5;s3s5s7;s13;s4s7s15;s15;s8;s9;s10;s11;s11;s12;s12;s2;s13;s6;s6;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24920.inp" -scrdir="/scratch/" chk=000297924-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 000297924 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000229 0.000060 0.047554 0.015534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.100944e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1267.1636027465 200 468 200 64 64 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 32 32 32 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 0 226.1246999999999 AuxInfo=1/0/N:17,11,12,13,15,8,9,10,16,14,6,7,5,2,4,3,1/CRV:4.3,5.3,9.3,10.3,15.1,16.1/rA:32OOO1O1NNNCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s1s5;s8s10;s6s9;s5;s3s5s7;s13;s4s7s15;s15;s8;s9;s10;s11;s11;s12;s12;s2;s13;s6;s6;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.658374 0.000000 4.190202 5.544284 0.000000 6.301048 8.094135 4.684723 0.000000 2.421598 4.614967 2.349892 4.116786 0.000000 3.814046 2.903768 7.345450 9.590106 5.896572 0.000000 4.768772 6.498316 2.349759 2.336138 2.356127 8.173422 0.000000 2.419149 1.466560 4.438966 6.768989 3.189329 3.299776 5.186829 0.000000 1.510502 2.468309 5.077783 7.103928 3.381514 2.536331 5.670385 1.555336 0.000000 1.453077 3.722995 2.771750 5.632597 1.517256 4.770707 3.737108 2.415017 2.434348 0.000000 2.392475 2.525631 3.117576 6.380880 2.537931 4.350782 4.415534 1.548164 2.432937 1.539586 0.000000 2.496612 2.799274 6.116106 8.589924 4.707332 1.465916 7.039087 2.622712 1.552913 3.467233 3.308043 0.000000 2.746958 5.124153 3.617816 3.639818 1.395565 6.069369 2.719271 3.673685 3.572276 2.549173 3.562347 5.020024 0.000000 3.706172 5.441030 1.265914 3.659774 1.410754 7.087502 1.401061 4.146287 4.638829 2.481242 3.153466 5.888488 2.454662 0.000000 4.117788 6.263156 4.165730 2.437419 2.439893 7.332455 2.433140 4.857656 4.878895 3.831553 4.751606 6.357631 1.377077 2.899904 0.000000 5.053159 6.949856 3.691933 1.265717 2.853881 8.394068 1.429039 5.586403 5.886632 4.370605 5.166653 7.353995 2.451310 2.542603 1.470236 0.000000 5.043635 7.159936 5.673823 2.932461 3.836700 7.916806 3.817222 5.819146 5.648661 5.087250 6.000101 7.097763 2.540306 4.408100 1.508486 2.551831 0.000000 2.919547 2.117815 4.497826 6.090087 3.065444 4.032777 4.775971 1.109759 2.198638 2.838395 2.195195 3.515536 3.271056 3.983523 4.253213 4.988687 5.115794 0.000000 2.108311 3.049736 5.758730 7.037355 3.765969 2.727717 5.940762 2.221901 1.106010 3.191209 3.345204 2.186017 3.533385 5.112518 4.702308 5.891367 5.191084 2.394315 0.000000 2.094845 4.526775 2.605623 6.008572 2.114764 5.381299 3.970282 3.368899 3.271486 1.101193 2.217239 3.975671 3.250115 2.655222 4.427606 4.782906 5.731316 3.905677 4.097682 0.000000 2.842353 2.638985 3.631753 7.371865 3.444603 4.206663 5.296176 2.175970 2.818981 2.168144 1.104606 3.158591 4.532280 3.951201 5.766196 6.153243 7.021116 3.083989 3.879728 2.415021 0.000000 3.336210 3.036122 2.604742 6.012519 2.663941 5.305924 3.980514 2.240565 3.418324 2.207237 1.100206 4.369580 3.786149 2.809883 4.755851 4.883200 6.091895 2.493034 4.208953 2.759252 1.791396 0.000000 2.574209 3.888198 6.494678 8.810519 4.980976 2.111685 7.335387 3.514816 2.156132 3.773349 4.011826 1.105276 5.183896 6.215067 6.511894 7.581077 7.162565 4.330096 2.564756 4.105500 3.858117 5.108603 0.000000 2.831245 2.754477 5.826263 8.877409 4.831714 2.105688 7.099833 2.764544 2.183814 3.413582 3.027294 1.105190 5.427491 5.831283 6.792755 7.619990 7.708368 3.827970 3.092164 3.717994 2.524572 4.053849 1.776478 0.000000 4.371768 0.989382 5.504592 8.122168 4.892225 3.842310 6.504486 2.020985 3.332226 4.153365 2.756546 3.762954 5.492153 5.502861 6.521174 7.037671 7.479210 2.379804 3.890727 4.934173 2.895766 2.904211 4.847478 3.591131 0.000000 2.256444 4.849146 4.442630 4.584463 2.095399 5.321053 3.806748 3.447058 2.948262 2.664934 3.676921 4.342909 1.092167 3.393418 2.169003 3.466949 2.812675 3.140551 2.695418 3.445041 4.564674 4.166627 4.407986 4.926519 5.384298 0.000000 4.223867 2.263520 7.325741 9.629441 6.020799 1.023204 8.189995 3.064303 2.803932 4.950931 4.229398 2.092076 6.260208 7.118269 7.479676 8.456356 8.111874 3.736356 3.037733 5.644256 4.102766 5.048922 2.990717 2.457982 3.097854 5.617867 0.000000 4.174948 3.635676 7.964261 9.765303 6.287750 1.022439 8.552547 3.885232 2.930767 5.307653 5.064389 2.117942 6.238867 7.567652 7.430087 8.610014 7.824358 4.426840 2.731279 5.972925 5.061210 6.019099 2.410469 2.989968 4.566885 5.370349 1.715091 0.000000 5.681616 7.221209 2.546607 2.526104 3.276933 9.053082 1.025259 5.986059 6.580980 4.538331 5.090194 7.909206 3.744447 2.063646 3.359643 2.097037 4.636046 5.592219 6.910125 4.637759 5.891669 4.502916 8.231782 7.881861 7.127584 4.831272 9.026120 9.481997 0.000000 5.803338 7.437144 6.162064 2.916049 4.478748 8.409669 4.174501 6.191887 6.216503 5.769688 6.475041 7.712926 3.270121 4.915342 2.163770 2.843690 1.105225 5.339152 5.708196 6.498917 7.546214 6.440924 7.890678 8.331428 7.651712 3.595013 8.494043 8.302917 4.884382 0.000000 5.731728 8.149086 6.133803 2.913949 4.475082 8.793164 4.154198 6.767646 6.506546 5.755948 6.815724 7.900271 3.266596 4.894805 2.162743 2.835765 1.105184 6.133350 6.081694 6.246516 7.796543 6.905386 7.855812 8.491867 8.487183 3.575781 9.057946 8.685523 4.856081 1.767839 0.000000 4.712839 6.883516 6.172384 4.016818 4.064528 7.282440 4.602200 5.592970 5.191015 5.068411 5.989169 6.558605 2.669962 4.928449 2.169630 3.488153 1.103418 4.944476 4.573290 5.775435 6.965811 6.258909 6.550314 7.288274 7.319750 2.486027 7.548885 7.077121 5.507895 1.796058 1.794653 0.000000 C10H15N3O4 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 0 226.1246999999999 AuxInfo=1/0/N:17,11,12,13,15,8,9,10,16,14,6,7,5,2,4,3,1/CRV:4.3,5.3,9.3,10.3,15.1,16.1/rA:32OOO1O1NNNCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s2;s1s8;s1s5;s8s10;s6s9;s5;s3s5s7;s13;s4s7s15;s15;s8;s9;s10;s11;s11;s12;s12;s2;s13;s6;s6;s7;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9184264 0.2507540 0.2204792 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= 8778 NPrTT= 44953 LenC2= 7890 LenP2D= 26079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.68D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -853.751724378911 -853.290124701334 0.461599677577 -853.901817955792 -0.611693254457 -854.167584981324 -0.265767025532 -854.175269294590 -0.007684313267 -854.178776226352 -0.003506931762 -854.179226122931 -0.000449896579 -854.179346541157 -0.000120418225 -854.179360354096 -0.000013812939 -854.179361891749 -0.000001537653 -854.179335587469 0.000026304281 -854.179335625490 -0.000000038021 -854.179335823004 -0.000000197514 -854.179335911412 -0.000000088408 -854.179335935324 -0.000000023913 -854.179335936188 -0.000000000864 -854.179335936190 -0.000000000002 -854.179335936217 -0.000000000026 -854.179335936206 0.000000000011 -854.179335936 19 8.503005100001e+02 -4.531157963711e+03 1.559514515028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084733. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.79D-15 1.01D-09 XBig12= 3.36D+02 1.31D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 1.95D+02 2.52D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 4.83D-01 7.96D-02. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 3.70D-04 2.18D-03. 68 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 6.69D-08 2.55D-05. 9 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 5.93D-12 2.98D-07. 2 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 1.20D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 463 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.050 -8.569 144.443 -9.736 2.349 95.094 326.896 -35.371 269.612 -35.904 11.892 160.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1896.600S 2018-04-21T05:04:34.000+02:00 -18.79784 -18.79264 -18.75708 -18.74724 -14.07615 -14.05811 -13.96960 -10.05336 -10.01853 -10.01840 -9.98447 -9.97150 -9.96958 -9.93490 -9.92736 -9.92625 -9.90263 -0.99788 -0.97825 -0.95846 -0.95657 -0.90005 -0.85556 -0.80076 -0.75390 -0.73269 -0.70333 -0.65490 -0.62350 -0.62106 -0.59892 -0.56277 -0.54283 -0.51882 -0.50469 -0.49062 -0.47809 -0.46640 -0.44457 -0.44227 -0.42702 -0.41798 -0.40853 -0.39124 -0.38444 -0.37705 -0.37189 -0.36958 -0.36436 -0.35811 -0.34935 -0.34419 -0.34061 -0.32914 -0.31971 -0.30837 -0.28981 -0.25653 -0.25172 -0.24816 -0.24351 -0.21646 -0.21156 -0.17535 -0.07887 -0.04274 -0.00813 0.03607 0.05176 0.05729 0.06878 0.07797 0.07831 0.08550 0.08948 0.09890 0.10430 0.11136 0.11469 0.12559 0.12963 0.14255 0.14660 0.15654 0.16162 0.16731 0.16888 0.17776 0.18379 0.18863 0.19541 0.20345 0.21461 0.22280 0.22803 0.23289 0.24453 0.24629 0.25294 0.26642 0.27805 0.28122 0.28879 0.30212 0.30240 0.32314 0.32901 0.33881 0.35191 0.35249 0.35921 0.36801 0.37538 0.37827 0.38698 0.39938 0.40598 0.41140 0.41666 0.43727 0.45887 0.46547 0.47067 0.47239 0.48753 0.49045 0.50806 0.53490 0.54260 0.55596 0.58449 0.61065 0.61838 0.62514 0.65214 0.66631 0.68040 0.69921 0.71682 0.74889 0.76374 0.77907 0.78507 0.79871 0.80707 0.81642 0.82376 0.84949 0.85956 0.88342 0.89544 0.90312 0.91843 0.93209 0.94476 0.96148 0.97319 0.98615 1.00852 1.01259 1.02184 1.04691 1.06095 1.06780 1.10376 1.11177 1.11645 1.15154 1.16510 1.18725 1.20942 1.22725 1.24759 1.27918 1.33704 1.34590 1.39315 1.44440 1.48836 1.68741 1.70348 1.73006 1.80923 22.29925 22.38794 22.41962 22.50488 22.54067 22.57250 22.61204 22.62292 22.63245 22.72173 31.44851 31.47062 31.47724 41.49302 41.53299 41.54928 41.55793 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 O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H -0.285095 -0.463059 -0.270426 -0.245573 -0.183524 -0.547687 -0.396894 -0.114527 -0.045599 -0.023329 -0.516589 -0.439847 -0.235582 0.191822 0.243057 0.090327 -0.763872 0.231261 0.225447 0.287541 0.247797 0.277477 0.235451 0.218748 0.356120 0.293649 0.307181 0.262064 0.359175 0.245300 0.248903 0.210284 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 O O O O N N N C C C C C C C C C C -0.285095 -0.106939 -0.270426 -0.245573 -0.183524 0.021559 -0.037719 0.116734 0.179848 0.264212 0.008685 0.014351 0.058067 0.191822 0.243057 0.090327 -0.059385 0.00000 1.10671563e+00 5.87388297e-01 8.15339554e-01 1.86050350e+02 -8.56933776e+00 1.44443422e+02 -9.73634328e+00 2.34948436e+00 9.50936331e+01 -17.8995 -7.3334 -0.0001 0.0002 0.0002 7.0558 24.3851 37.3494 50.0292 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8907 37.0228 49.9502 93.3266 112.3245 140.0620 142.6478 158.4406 190.7786 213.8355 233.0445 260.5770 270.8376 284.7416 291.4084 331.1237 343.4769 367.4880 382.2561 411.4003 444.6074 475.4813 516.8275 545.6441 604.3381 618.2125 620.8403 671.7985 699.5130 714.7592 735.1145 742.2791 777.9838 782.3285 829.2079 874.8334 899.4750 916.4954 927.7822 970.1389 993.7151 1025.2090 1038.2313 1049.2577 1051.8152 1056.1070 1085.7306 1109.9912 1130.3885 1136.1931 1182.0258 1208.2490 1222.7960 1236.5305 1260.3858 1262.5943 1291.6172 1316.8314 1324.7228 1332.0684 1336.5501 1351.7742 1356.1936 1370.0321 1390.2814 1404.8554 1414.0749 1449.8948 1453.3611 1467.9730 1472.5520 1613.5614 1628.3419 1632.5865 1658.2953 2974.2411 2986.4189 3004.8320 3022.3016 3034.9831 3066.4222 3068.6304 3077.2289 3095.6903 3115.5792 3183.2402 3480.7178 3523.4975 3577.7215 3613.1793 4.7657 4.7369 6.4440 5.3384 1.0605 3.2091 3.1311 4.9420 5.4036 4.6631 3.4157 3.0624 1.1320 3.9924 2.4567 1.9745 2.3932 6.7041 4.3650 3.5470 4.1170 6.1553 6.0639 2.9038 1.5196 4.7110 2.8852 4.6382 2.8234 3.4888 5.7609 6.7399 2.2953 2.1157 3.6330 5.5874 2.2290 1.3308 2.0011 2.1506 2.4735 1.8928 2.5900 2.1966 1.8387 2.4597 2.2492 3.3088 1.5122 5.4346 1.5612 1.3765 3.5813 1.3858 2.2129 1.3294 1.3279 1.3420 1.6410 1.3577 1.2611 1.3580 1.6728 1.7055 1.4730 1.3851 3.2670 1.0437 1.0855 1.0897 1.0803 5.7952 10.5493 1.0887 6.0017 1.0852 1.0363 1.0620 1.0866 1.0633 1.0975 1.1046 1.0889 1.1004 1.1024 1.0923 1.0442 1.0770 1.0665 1.0992 0.0016 0.0038 0.0095 0.0274 0.0079 0.0371 0.0375 0.0731 0.1159 0.1256 0.1093 0.1225 0.0489 0.1907 0.1229 0.1276 0.1664 0.5334 0.3758 0.3537 0.4795 0.8199 0.9543 0.5094 0.3270 1.0608 0.6552 1.2333 0.8140 1.0501 1.8342 2.1879 0.8185 0.7629 1.4718 2.5195 1.0625 0.6586 1.0149 1.1925 1.4391 1.1721 1.6449 1.4248 1.1985 1.6164 1.5621 2.4019 1.1384 4.1336 1.2852 1.1839 3.1550 1.2484 2.0711 1.2487 1.3052 1.3711 1.6968 1.4195 1.3273 1.4621 1.8127 1.8861 1.6775 1.6106 3.8490 1.2927 1.3509 1.3836 1.3802 8.8898 16.4803 1.7096 9.7240 5.6562 5.4455 5.6498 5.8480 5.7706 6.0800 6.1284 6.0751 6.2134 6.3050 6.5211 7.4534 7.8777 8.0428 8.4548 2.3203 0.8915 2.9244 0.4883 0.5159 1.0149 1.1928 2.8351 9.4526 13.7107 4.8192 2.4699 126.8684 0.4512 31.6180 45.1518 39.4107 14.9287 1.2207 5.1495 9.5412 10.3284 4.0592 27.4725 295.2383 5.1940 64.7636 11.3024 12.6123 6.3674 8.7075 9.2637 111.2834 13.9998 4.1754 39.9557 50.1402 25.8453 80.7393 4.9677 61.4898 28.6920 104.4095 59.8500 12.0499 12.3613 7.9002 9.7425 43.2360 19.4323 55.2346 24.0298 7.7189 72.7634 194.7338 7.0016 3.6206 3.6793 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