Gaussian 09 GINC-KIMIK2065 CBGUSER 000042396 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.1332999999999 0 1 AuxInfo=1/0/N:9,10,14,15,12,13,5,8,7,16,6,11,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,12.3/rA:35OOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s1s6;s7;s7;s1;s11;s11;s12;s13;s3s14s15;s5;s5;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s2;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25386.inp" -scrdir="/scratch/" chk=000042396.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000042396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 8 11 6 30 16 35 5 7 21 6 17 18 8 19 9 10 20 22 23 24 25 26 27 28 29 12 13 14 31 15 32 16 33 16 34 1.4243 1.3693 1.4304 0.9726 1.3611 0.9725 1.4566 1.4566 1.0197 1.5305 1.0974 1.0953 1.5271 1.0959 1.526 1.5254 1.0974 1.097 1.0963 1.0945 1.096 1.0965 1.0959 1.0954 1.0957 1.3908 1.3908 1.3949 1.0858 1.395 1.0863 1.3947 1.0868 1.3948 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 6 16 5 5 7 4 4 4 6 6 17 2 2 2 5 5 8 4 4 4 9 9 10 1 1 1 6 6 22 7 7 7 24 24 25 7 7 7 27 27 28 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 3 3 14 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 30 35 7 21 21 6 17 18 17 18 18 5 8 19 8 19 19 9 10 20 10 20 20 6 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 13 13 14 31 31 15 32 32 16 33 33 16 34 34 14 15 15 116.697 107.7058 108.8997 110.9593 109.6699 110.1257 112.0787 110.6379 112.1083 110.009 105.6207 106.1116 108.1801 108.6784 107.0004 113.2878 110.1048 109.3799 110.2857 109.4431 109.7386 111.0537 108.9992 107.2641 108.8471 112.4593 108.0434 108.6136 109.3826 109.4564 112.5516 112.0004 110.1826 108.7581 105.9631 107.0655 111.5727 110.7293 110.9824 107.8334 107.9968 107.5655 119.692 119.7175 120.5905 119.7065 122.6288 117.6378 119.6929 120.5219 119.7852 120.0009 119.309 120.6891 120.009 119.6449 120.3461 120.0149 119.9848 120.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 30 30 30 35 35 7 7 7 21 21 21 5 5 5 21 21 21 4 4 4 17 17 17 18 18 18 2 2 2 5 5 5 19 19 19 4 4 4 10 10 10 20 20 20 4 4 4 9 9 9 20 20 20 1 1 13 13 1 1 12 12 11 11 31 31 11 11 32 32 12 12 33 33 13 13 34 34 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 11 11 6 6 6 16 16 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 22 23 12 13 5 8 19 14 15 6 17 18 6 17 18 9 10 20 9 10 20 2 8 19 2 8 19 2 8 19 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 31 14 31 15 32 15 32 16 33 16 33 16 34 16 34 3 15 3 15 3 14 3 14 -150.7084 -30.3071 90.6055 -29.9973 150.0017 -63.9815 59.4044 177.4156 -0.03 -179.952 177.5886 -59.2269 59.0068 55.7035 178.888 -62.8783 -60.4485 177.0963 59.6426 61.1701 -61.2851 -178.7388 -177.3466 62.1009 -60.7364 59.1152 -61.4374 175.7254 -54.994 -175.5465 61.6162 -61.6579 175.5961 56.1843 58.6117 -64.1343 176.454 -178.1509 59.103 -60.3087 74.2902 -48.6203 -167.681 -164.2063 72.8832 -46.1774 -46.2455 -169.156 71.7834 62.2374 -177.6472 -58.2577 -59.7582 60.3573 179.7468 -178.7662 -58.6507 60.7388 -179.9766 -1.9068 0.0245 178.0943 179.985 -0.0613 -0.016 179.9377 -0.0255 179.6112 -178.1905 1.4462 0.0086 179.9683 -179.9455 0.0143 -179.9038 0.0182 0.4646 -179.6134 179.9124 -0.0097 -0.0471 -179.9692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8107 LenP2D= 26200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.20D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00311 0.00350 0.00441 0.00468 0.00569 0.00955 0.01121 0.01824 0.02156 0.02157 0.02164 0.02165 0.02172 0.02182 0.02191 0.02192 0.02197 0.02254 0.02298 0.03948 0.04352 0.04568 0.04858 0.05008 0.05403 0.05562 0.05601 0.05621 0.05645 0.05886 0.06145 0.06389 0.07589 0.09068 0.11239 0.12280 0.12754 0.13481 0.14794 0.15874 0.15982 0.15999 0.16001 0.16016 0.16027 0.16038 0.16070 0.16113 0.16289 0.16607 0.17168 0.17308 0.18618 0.20086 0.21040 0.22037 0.22989 0.23545 0.23640 0.24383 0.24568 0.25167 0.29305 0.29683 0.29981 0.30739 0.31193 0.33935 0.34023 0.34056 0.34096 0.34126 0.34133 0.34154 0.34169 0.34198 0.34286 0.34536 0.34752 0.35202 0.35224 0.35264 0.35508 0.37460 0.38158 0.40304 0.42271 0.43062 0.43545 0.45690 0.46284 0.46967 0.47703 0.47734 0.51254 0.52341 0.52899 0.54545 RFO step: Lambda=-9.60265934D-09. 1 2 0.00111254 0.00000042 0.00000024 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.79382 2.66083 2.77776 1.87749 2.66514 1.86886 2.79622 2.81348 1.94836 2.92779 2.09141 2.10283 2.89811 2.09009 2.93595 2.91390 2.09607 2.09150 2.09333 2.08864 2.09297 2.09039 2.09425 2.08792 2.08584 2.67245 2.67959 2.67428 2.06600 2.65530 2.06794 2.66886 2.07453 2.67589 2.06690 2.05987 1.86151 1.93284 2.03853 1.95164 1.93421 1.92640 1.88816 2.00041 1.89721 1.87507 1.87385 1.93596 1.93082 1.83206 1.95676 1.90870 1.89483 1.98763 1.89920 1.85229 1.94164 1.88819 1.89057 1.83763 1.92992 1.90791 1.91228 1.93516 1.93852 1.93900 1.92936 1.93847 1.88726 1.88361 1.88413 1.93335 1.93714 1.92729 1.87835 1.88745 1.89870 2.16996 2.01927 2.09395 2.08822 2.11492 2.08004 2.09950 2.07542 2.10827 2.09763 2.08326 2.10229 2.09148 2.11476 2.07694 2.15166 2.03594 2.09558 -3.13701 -1.07301 1.06641 0.01111 -3.13430 -1.38831 0.79454 2.83524 -0.00530 3.13662 -2.73225 -0.65849 1.43131 1.29701 -2.91241 -0.82262 -1.09519 3.01120 0.98008 1.16702 -1.00978 -3.04090 -2.96619 1.14883 -0.95373 1.24876 -0.91940 -3.02197 -0.77380 -2.94196 1.23866 -0.95870 -3.03453 1.10280 1.21231 -0.86351 -3.00937 -2.96028 1.24708 -0.89878 0.96954 -1.12579 3.06634 3.12346 1.02812 -1.06293 -1.08515 3.10270 1.01165 1.10996 -3.08768 -0.98057 -1.09365 0.99190 3.09901 3.11638 -1.08125 1.02586 3.13721 -0.00181 -0.00041 -3.13943 -3.13764 0.00256 0.00031 3.14051 0.00052 -3.14114 3.13959 -0.00207 -0.00032 -3.14159 -3.14049 0.00142 3.14139 -0.00054 -0.00013 3.14113 -3.14147 0.00043 -0.00019 -3.14148 -0.00002 0.00000 -0.00004 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00007 0.00000 -0.00004 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 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-0.00021 -0.00017 -0.00017 -0.00018 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00005 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 -0.00003 0.00004 -0.00003 0.00001 0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00005 0.00004 0.00000 0.00003 0.00005 0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 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0.00000 0.00004 -0.00003 0.00003 -0.00007 -0.00008 -0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00003 -0.00003 0.00004 0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00003 0.00003 -0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00003 -0.00030 -0.00031 -0.00034 0.00025 0.00023 -0.00058 -0.00057 -0.00058 0.00009 0.00008 -0.00112 -0.00117 -0.00113 -0.00093 -0.00098 -0.00094 0.00028 0.00026 0.00027 0.00008 0.00005 0.00007 0.00012 0.00009 0.00012 0.00017 0.00014 0.00017 0.00016 0.00012 0.00016 0.00018 0.00019 0.00021 0.00018 0.00018 0.00020 0.00016 0.00017 0.00019 -0.00004 -0.00007 -0.00006 -0.00004 -0.00007 -0.00006 -0.00002 -0.00005 -0.00004 -0.00020 -0.00022 -0.00020 -0.00024 -0.00025 -0.00023 -0.00024 -0.00025 -0.00023 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 2.79380 2.66083 2.77767 1.87750 2.66508 1.86886 2.79622 2.81348 1.94839 2.92778 2.09142 2.10284 2.89814 2.09011 2.93594 2.91392 2.09608 2.09150 2.09334 2.08864 2.09297 2.09039 2.09425 2.08792 2.08583 2.67245 2.67959 2.67428 2.06600 2.65530 2.06794 2.66887 2.07453 2.67590 2.06691 2.05991 1.86149 1.93287 2.03846 1.95156 1.93417 1.92639 1.88813 2.00045 1.89719 1.87506 1.87388 1.93593 1.93086 1.83207 1.95677 1.90870 1.89480 1.98766 1.89918 1.85227 1.94165 1.88818 1.89058 1.83766 1.92991 1.90791 1.91226 1.93519 1.93851 1.93904 1.92939 1.93842 1.88726 1.88361 1.88414 1.93334 1.93715 1.92730 1.87835 1.88745 1.89871 2.16998 2.01927 2.09393 2.08823 2.11494 2.08001 2.09951 2.07543 2.10824 2.09765 2.08324 2.10229 2.09150 2.11472 2.07696 2.15169 2.03595 2.09555 -3.13731 -1.07333 1.06607 0.01136 -3.13407 -1.38889 0.79397 2.83467 -0.00521 3.13669 -2.73337 -0.65966 1.43018 1.29609 -2.91339 -0.82355 -1.09490 3.01146 0.98035 1.16710 -1.00972 -3.04083 -2.96608 1.14892 -0.95361 1.24893 -0.91926 -3.02179 -0.77365 -2.94184 1.23882 -0.95852 -3.03434 1.10301 1.21249 -0.86333 -3.00917 -2.96012 1.24725 -0.89859 0.96950 -1.12586 3.06628 3.12342 1.02805 -1.06299 -1.08517 3.10265 1.01161 1.10976 -3.08789 -0.98076 -1.09388 0.99165 3.09878 3.11614 -1.08151 1.02562 3.13721 -0.00182 -0.00038 -3.13941 -3.13762 0.00257 0.00030 3.14049 0.00049 -3.14116 3.13957 -0.00208 -0.00033 -3.14159 -3.14049 0.00144 3.14140 -0.00052 -0.00014 3.14113 -3.14146 0.00044 -0.00019 -3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.004939 0.001112 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.606215e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 8 11 6 30 16 35 5 7 21 6 17 18 8 19 9 10 20 22 23 24 25 26 27 28 29 12 13 14 31 15 32 16 33 16 34 1.4784 1.408 1.4699 0.9935 1.4103 0.989 1.4797 1.4888 1.031 1.5493 1.1067 1.1128 1.5336 1.106 1.5536 1.542 1.1092 1.1068 1.1077 1.1053 1.1076 1.1062 1.1082 1.1049 1.1038 1.4142 1.418 1.4152 1.0933 1.4051 1.0943 1.4123 1.0978 1.416 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 6 16 5 5 7 4 4 4 6 6 17 2 2 2 5 5 8 4 4 4 9 9 10 1 1 1 6 6 22 7 7 7 24 24 25 7 7 7 27 27 28 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 3 3 14 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 30 35 7 21 21 6 17 18 17 18 18 5 8 19 8 19 19 9 10 20 10 20 20 6 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 13 13 14 31 31 15 32 32 16 33 33 16 34 34 14 15 15 118.0221 106.6568 110.7437 116.799 111.8206 110.8223 110.3745 108.1837 114.6148 108.7023 107.4337 107.364 110.9223 110.6278 104.9693 112.1144 109.3605 108.5658 113.8825 108.8163 106.1285 111.2479 108.1854 108.3215 105.2884 110.5766 109.3152 109.5658 110.8767 111.0692 111.0968 110.5443 111.0664 108.1322 107.9231 107.9528 110.773 110.99 110.4254 107.6215 108.1432 108.7876 124.3296 115.6954 119.9746 119.6463 121.1758 119.1777 120.2922 118.913 120.7947 120.1855 119.3622 120.4524 119.8333 121.1668 118.9999 123.2813 116.6505 120.0682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 30 30 30 35 35 7 7 7 21 21 21 5 5 5 21 21 21 4 4 4 17 17 17 18 18 18 2 2 2 5 5 5 19 19 19 4 4 4 10 10 10 20 20 20 4 4 4 9 9 9 20 20 20 1 1 13 13 1 1 12 12 11 11 31 31 11 11 32 32 12 12 33 33 13 13 34 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 11 11 6 6 6 16 16 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 22 23 12 13 5 8 19 14 15 6 17 18 6 17 18 9 10 20 9 10 20 2 8 19 2 8 19 2 8 19 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 31 14 31 15 32 15 32 16 33 16 33 16 34 16 34 3 15 3 15 3 14 3 -179.7376 -61.4791 61.1007 0.6368 -179.5823 -79.5442 45.524 162.4476 -0.3036 179.7148 -156.5462 -37.7288 82.0078 74.3135 -166.8691 -47.1325 -62.7495 172.5289 56.1543 66.8655 -57.8561 -174.2307 -169.9504 65.8232 -54.6449 71.5486 -52.6778 -173.1459 -44.3356 -168.562 70.9699 -54.9297 -173.8657 63.1857 69.4604 -49.4756 -172.4242 -169.6116 71.4524 -51.4961 55.5505 -64.5032 175.6883 178.9608 58.9071 -60.9013 -62.1746 177.7717 57.9633 63.596 -176.9109 -56.1825 -62.6613 56.8319 177.5603 178.5557 -61.9512 58.7772 179.7489 -0.1037 -0.0232 -179.8758 -179.7736 0.1466 0.0175 179.9377 0.0299 -179.9741 179.8854 -0.1185 -0.0181 -179.9997 -179.9368 0.0816 179.9883 -0.0307 -0.0077 179.9733 -179.993 0.0247 -0.0111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:9,10,14,15,12,13,5,8,7,16,6,11,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,12.3/rA:35OOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s1s6;s7;s7;s1;s11;s11;s12;s13;s3s14s15;s5;s5;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s2;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.810382 0.000000 5.511865 8.316364 0.000000 3.546877 3.702137 7.425564 0.000000 2.922232 2.398880 7.715635 1.456625 0.000000 2.401222 1.430365 7.619295 2.477970 1.530548 0.000000 4.621371 4.797491 7.961107 1.456647 2.400318 3.772900 0.000000 1.424279 2.403552 6.281715 3.034753 2.553963 1.527103 4.386344 0.000000 5.611089 5.030767 9.436487 2.447860 2.874452 4.261723 1.526047 5.273191 0.000000 5.580096 6.104682 7.974895 2.434700 3.742277 4.911879 1.525360 5.265616 2.515555 0.000000 1.369305 4.176794 4.142560 4.181194 3.941534 3.617197 5.111346 2.378229 6.333559 5.790674 0.000000 2.386631 4.963800 3.658591 4.811990 4.813703 4.254152 5.863163 2.774128 7.155679 6.293688 1.390804 0.000000 2.386933 5.061460 3.658554 4.743417 4.549559 4.603554 5.332170 3.608726 6.593012 5.968243 1.390796 2.416071 0.000000 3.658495 6.335895 2.386828 5.825022 6.006646 5.597506 6.709567 4.143593 8.110429 6.916233 2.408909 1.394892 2.789864 0.000000 3.658659 6.412700 2.386529 5.768401 5.797077 5.867395 6.250811 4.742951 7.618555 6.621323 2.408808 2.789614 1.394976 2.415824 0.000000 4.150808 6.955904 1.361058 6.244101 6.426172 6.284529 6.882174 4.956670 8.318420 7.067366 2.781503 2.415902 2.416136 1.394738 1.394811 0.000000 2.615561 2.646682 7.273925 2.110200 1.097427 2.167112 2.658248 2.819007 3.258301 4.049790 3.551596 4.663820 3.878683 5.780395 5.167786 5.990775 0.000000 3.867784 2.544748 8.791809 2.126613 1.095340 2.108361 2.677724 3.454256 2.517325 4.103334 4.977382 5.874446 5.538550 7.091446 6.815776 7.500664 1.752507 0.000000 3.346320 2.040504 8.316126 2.747535 2.167208 1.095928 4.082306 2.154948 4.399325 5.065825 4.463840 4.857545 5.549490 6.185950 6.742843 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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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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AuxInfo=1/0/N:9,10,14,15,12,13,5,8,7,16,6,11,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,12.3/rA:35OOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s1s6;s7;s7;s1;s11;s11;s12;s13;s3s14s15;s5;s5;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s2;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.762548 0.000000 5.636610 8.239596 0.000000 3.759866 3.776883 8.678874 0.000000 2.990170 2.487487 8.407548 1.479696 0.000000 2.394450 1.469927 7.932920 2.487206 1.549319 0.000000 4.583771 4.998581 8.957098 1.488830 2.528364 3.828155 0.000000 1.478424 2.470023 6.545630 3.050847 2.557600 1.533612 4.213812 0.000000 5.625884 5.532852 10.198782 2.550174 3.130563 4.634645 1.553639 5.368596 0.000000 5.583845 6.214491 9.379206 2.464791 3.838951 4.884667 1.541970 5.028303 2.554967 0.000000 1.408050 4.089918 4.233616 4.818880 4.285611 3.726198 5.451679 2.474743 6.620061 6.248473 0.000000 2.495702 4.984540 3.764048 5.318399 5.096569 4.400638 5.981563 2.903452 7.331033 6.470056 1.414201 0.000000 2.392624 4.874194 3.700946 5.792048 5.126252 4.774043 6.208785 3.749079 7.216986 7.107317 1.417977 2.452425 0.000000 3.766036 6.320828 2.483877 6.606452 6.438531 5.807118 7.115387 4.318052 8.477693 7.491800 2.445925 1.415166 2.822648 0.000000 3.695031 6.228054 2.405350 6.987481 6.455893 6.088827 7.302192 4.921778 8.373543 8.043757 2.448479 2.833319 1.405125 2.450242 0.000000 4.229936 6.849491 1.410332 7.341461 7.021143 6.523902 7.706361 5.150412 8.947094 8.217410 2.824810 2.450944 2.441136 1.412302 1.416022 0.000000 2.592180 2.823744 7.766702 2.106283 1.106727 2.173673 2.625436 2.733041 3.209229 4.048164 3.779328 4.777889 4.382023 6.020274 5.705798 6.411435 0.000000 3.863198 2.593007 9.374281 2.190752 1.112769 2.161409 3.041530 3.486321 3.100395 4.409083 5.219172 6.118305 5.947901 7.464317 7.318639 7.985744 1.788344 0.000000 3.354518 2.055203 8.697582 2.692270 2.181703 1.106026 4.168846 2.157634 4.949487 5.011465 4.584054 5.024347 5.743775 6.436571 7.006062 7.302407 3.084904 2.559916 0.000000 4.103811 5.034244 8.099543 2.089120 2.717335 3.955658 1.109195 4.070625 2.172500 2.164087 4.803266 5.412988 5.393818 6.442851 6.422446 6.890524 2.360718 3.391233 4.541482 0.000000 4.541924 4.096651 9.526744 1.031029 2.094437 2.836383 2.090681 3.592545 2.836023 2.664086 5.639706 6.032457 6.698341 7.349245 7.898547 8.184381 2.976324 2.456484 2.629827 2.964440 0.000000 2.135615 3.420464 6.543795 2.639557 2.718498 2.171121 3.666178 1.106773 5.019820 4.210109 2.790016 2.883786 4.109933 4.235672 5.144983 5.195996 2.921099 3.775857 2.565662 3.550620 3.195352 0.000000 2.120431 2.768237 6.523835 3.995213 3.519228 2.188574 5.240958 1.107743 6.403446 5.938657 2.768336 2.871679 4.083411 4.222178 5.119481 5.175645 3.787724 4.329629 2.453590 5.150965 4.367909 1.825798 0.000000 5.338378 4.990260 10.134851 2.802244 2.816085 4.353792 2.207165 5.245821 1.105262 3.520469 6.426863 7.316600 6.907367 8.491580 8.135748 8.856378 2.764561 2.531446 4.794745 2.537425 3.189379 5.121730 6.282998 0.000000 6.318232 5.865068 11.085655 2.861964 3.564130 4.956865 2.201861 5.844292 1.107553 2.803070 7.390382 8.028134 8.101593 9.233348 9.290978 9.806949 3.932261 3.349514 5.038483 3.099582 2.735226 5.488380 6.798676 1.791705 0.000000 6.340514 6.509247 10.496306 3.499209 4.110251 5.625505 2.207476 6.225881 1.106186 2.826395 7.202282 7.905697 7.669121 8.945019 8.731507 9.320988 3.991528 4.124726 6.004688 2.510010 3.843151 5.807627 7.291565 1.788227 1.790417 0.000000 6.245517 6.489250 10.290916 2.755766 4.186435 5.157127 2.194991 5.483508 2.834192 1.108228 7.018122 7.193862 7.974520 8.280681 8.961740 9.100606 4.637525 4.590941 5.056206 3.095016 2.518157 4.698252 6.305349 3.838684 2.629804 3.220769 0.000000 6.336993 7.125220 9.737570 3.435094 4.693124 5.850517 2.195217 5.952383 2.789338 1.104882 6.897051 7.137985 7.611547 8.041828 8.460733 8.658536 4.727730 5.202551 6.060420 2.525679 3.698316 5.131260 6.900792 3.815299 3.119598 2.608341 1.786138 0.000000 5.257584 6.230080 8.646161 2.688649 4.059064 4.818908 2.187222 4.645000 3.515793 1.103777 5.741769 5.751848 6.687072 6.703376 7.517013 7.524711 4.245459 4.834558 4.936703 2.495794 2.963239 3.678564 5.463637 4.367353 3.826514 3.825514 1.791174 1.795722 0.000000 2.243608 0.993527 7.541461 4.146221 2.797690 1.996247 5.199276 2.513714 5.765109 6.476695 3.488140 4.563720 4.065877 5.814256 5.426870 6.173805 2.737088 3.035572 2.854865 5.020738 4.663896 3.523860 2.872950 5.161155 6.260324 6.646037 6.901514 7.307800 6.453127 0.000000 2.783531 4.892648 4.648235 4.979592 4.937250 4.120080 5.783061 2.592902 7.204994 6.119615 2.189969 1.093279 3.451114 2.169449 3.926485 3.434900 4.850314 5.975960 4.526884 5.394944 5.550656 2.382611 2.385209 7.290903 7.779229 7.853670 6.719322 6.883757 5.330155 4.686194 0.000000 2.576395 4.646621 4.582383 5.805835 4.948799 4.759579 6.160609 4.051761 6.962660 7.239198 2.169931 3.436121 1.094306 3.916826 2.178602 3.439442 4.090356 5.618243 5.812110 5.330119 6.734804 4.540738 4.512944 6.506291 7.877238 7.394251 8.104832 7.707352 6.979838 3.739619 4.347785 0.000000 4.663412 7.106400 2.752457 7.198011 7.183468 6.497703 7.718168 4.968863 9.154396 7.908729 3.437464 2.175167 3.920428 1.097792 3.448091 2.184333 6.865060 8.237951 6.996111 7.113111 7.860936 4.754585 4.746924 9.264709 9.854330 9.617604 8.644636 8.457657 7.018797 6.692170 2.486443 5.014570 0.000000 4.573786 6.976113 2.596728 7.824648 7.227385 6.955247 8.035563 5.892634 8.998597 8.829609 3.447259 3.926929 2.182072 3.433747 1.093758 2.168676 6.387219 8.020592 7.922026 7.093304 8.769774 6.153129 6.125734 8.697070 9.966233 9.278072 9.787755 9.164745 8.363331 6.104214 5.019995 2.531428 4.342184 0.000000 6.110689 8.701607 0.988959 8.995216 8.839184 8.299917 9.306281 6.841231 10.628809 9.592619 4.707733 3.952786 4.424486 2.548487 3.246173 1.988741 8.284036 9.848600 8.974098 8.504128 9.788391 6.747550 6.729996 10.645584 11.470309 10.941177 10.464624 9.966822 8.775496 8.079156 4.664948 5.387598 2.395814 3.568315 0.000000 0.8024273 0.2087967 0.1852644 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= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 9045 NPrTT= 45543 LenC2= 7940 LenP2D= 25481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.32D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -747.744811271373 -747.849503743833 -0.104692472460 -748.069575947467 -0.220072203634 -748.076629784853 -0.007053837387 -748.081161598569 -0.004531813716 -748.081749127373 -0.000587528804 -748.081774217948 -0.000025090575 -748.081777728831 -0.000003510884 -748.081671834586 0.000105894245 -748.081672210916 -0.000000376330 -748.081672153153 0.000000057762 -748.081672340750 -0.000000187596 -748.081672345303 -0.000000004553 -748.081672345496 -0.000000000193 -748.081672345529 -0.000000000033 -748.081672345528 0.000000000001 -748.081672346 16 7.456084281488e+02 -3.975987572202e+03 1.367721170188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99246643e-01 -5.18204688e-01 -8.58157029e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017402156 0.002525663 0.029300489 0.017761713 0.026691125 -0.000238240 -0.024335385 -0.022566953 0.012302915 -0.020336894 0.004149347 0.003584480 0.000231826 0.009788282 -0.006825114 -0.012961016 -0.011382552 0.005267963 0.006188639 -0.012693838 -0.007889162 0.014225881 0.005566982 -0.022850645 0.012940884 -0.010836599 0.012422859 -0.002701445 -0.005762292 0.000238594 -0.002088195 0.001849395 -0.006207207 -0.012176073 0.000560971 -0.015446463 -0.000296573 -0.003556046 0.012256510 0.003405991 0.005299348 -0.006149407 -0.001328319 -0.004859423 0.012712490 0.012324937 0.009014548 -0.002270234 -0.006767524 -0.002796442 0.002664923 0.010277687 0.005891199 0.004427630 0.002514542 0.003417485 -0.005279373 -0.005434883 0.002566219 0.005109187 0.004151621 -0.000738872 -0.010512973 -0.003027269 -0.006932761 -0.001945551 0.000698527 0.007301028 -0.006442114 0.001232726 0.005358302 0.003184137 0.002107003 0.002744670 -0.006257372 0.004258936 -0.005584775 0.002007425 0.004141714 0.001081137 -0.006414212 0.003251417 -0.005248817 0.002386757 -0.005514545 0.000762299 -0.001474556 -0.010483815 -0.000489214 0.013234906 0.004283063 0.003454401 -0.002145663 0.004144381 0.000913361 0.003563707 -0.004634030 -0.000198814 -0.006637099 -0.003444744 -0.003641231 0.002445508 -0.010012936 -0.001647136 -0.012125093 0.029300489 0.009022923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -748.106908589241 -748.106913698501 -0.000005109260 -748.106913581622 0.000000116879 -748.106913761087 -0.000000179465 -748.106913761845 -0.000000000758 -748.106913762533 -0.000000000688 -748.106913762604 -0.000000000071 -748.106913762600 0.000000000005 -748.106913763 8 7.444116925126e+02 -3.907877700366e+03 1.334454922334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.793220 -18.790607 -18.749843 -13.979500 -9.965640 -9.963505 -9.950591 -9.949473 -9.928631 -9.914498 -9.914486 -9.912715 -9.908694 -9.907827 -9.882476 -9.881266 -0.968722 -0.966998 -0.918566 -0.821283 -0.777173 -0.710907 -0.687805 -0.683170 -0.654967 -0.617062 -0.606472 -0.571278 -0.555167 -0.526156 -0.523448 -0.496961 -0.477107 -0.448935 -0.431590 -0.422854 -0.417135 -0.410656 -0.404121 -0.385718 -0.382282 -0.381046 -0.367182 -0.359437 -0.355828 -0.344122 -0.338099 -0.333938 -0.320983 -0.315074 -0.311565 -0.302756 -0.298222 -0.291883 -0.287507 -0.268978 -0.253431 -0.231725 -0.215096 -0.180108 -0.169174 -0.043613 -0.017861 0.027148 0.037648 0.062370 0.082930 0.091189 0.099802 0.101628 0.105688 0.107070 0.114614 0.122496 0.136377 0.139236 0.143466 0.148415 0.150496 0.154533 0.160466 0.165780 0.172845 0.176801 0.181164 0.188086 0.196635 0.200690 0.205456 0.209838 0.213570 0.220350 0.227884 0.246562 0.252250 0.265904 0.272527 0.277863 0.286489 0.294333 0.300916 0.306190 0.322010 0.326958 0.329346 0.332847 0.346474 0.352842 0.361168 0.363331 0.368246 0.376854 0.380503 0.384738 0.392321 0.401409 0.408434 0.418611 0.425961 0.431451 0.440706 0.444368 0.458839 0.470054 0.478717 0.489670 0.493782 0.502338 0.518441 0.545420 0.603598 0.617268 0.626761 0.643597 0.647345 0.654056 0.690088 0.695901 0.701338 0.732944 0.752182 0.775166 0.809487 0.824165 0.840699 0.860994 0.866629 0.885544 0.905708 0.910581 0.938889 0.951250 0.961834 0.970141 0.989456 0.996016 1.008541 1.029104 1.033169 1.040071 1.055461 1.061337 1.079258 1.087484 1.104518 1.117736 1.129156 1.137220 1.156499 1.168596 1.225081 1.231978 1.266300 1.278830 1.311810 1.358813 1.372667 1.458536 1.525020 1.698516 1.724519 1.829099 22.262539 22.479467 22.512868 22.516189 22.568563 22.599997 22.618770 22.632964 22.643525 22.652806 22.688175 22.766304 31.509439 41.514555 41.521696 41.573977 29.116333 29.117100 29.118553 22.049188 15.957442 15.957183 15.958846 15.957713 15.961188 15.955002 15.957949 15.955042 15.954799 15.955157 15.956635 15.956896 2.494852 2.578690 2.541918 1.735867 1.596805 1.592205 1.590840 1.659330 1.812110 1.379474 1.583735 1.508128 1.639691 1.398042 1.557165 1.377038 1.654385 1.461416 1.298610 1.279136 1.215715 1.410095 1.365924 1.271935 1.122134 1.291606 1.235152 1.436470 1.361695 1.547469 1.062203 1.571933 1.355099 1.420387 1.478843 2.093379 1.233454 1.260415 1.883621 2.017571 1.908507 1.157464 2.265418 1.868961 1.745931 1.375528 1.783980 1.700382 1.754788 1.323256 1.463710 1.420525 1.238794 1.493831 1.574667 1.250843 1.359118 1.387036 1.408020 1.348719 1.625207 1.250510 1.577535 1.378610 1.352998 1.489302 1.274967 1.234735 1.701636 1.268892 1.171289 1.202401 1.371923 1.089077 1.651911 1.668756 1.531501 1.695273 1.833243 1.277896 1.567589 1.342509 1.644828 1.564728 1.432592 1.358974 1.633284 1.615189 1.335921 1.009389 1.712365 1.960950 2.018309 1.779038 1.752076 1.721847 1.457310 2.071491 1.569702 1.967010 2.129452 1.802055 2.436252 2.181940 2.244181 2.000866 1.980662 2.015576 2.178242 2.192079 1.915170 1.835843 2.005850 2.143770 2.661533 2.731520 2.332122 2.377725 2.191876 2.239428 2.449067 2.512875 2.593388 2.376532 2.241813 2.574156 2.579534 2.964503 2.902481 2.810787 2.826341 2.882361 2.873400 2.967932 2.914158 2.930236 2.881687 2.997380 2.750319 2.941311 2.886719 2.946403 2.793299 3.044577 2.787457 2.762749 2.656655 2.724173 2.794821 2.614410 2.638447 2.705653 2.586598 2.587998 2.686502 2.695819 2.705117 2.735667 2.706721 2.935360 3.093651 2.981342 3.645331 5.081367 4.831622 5.399380 57.408632 57.411187 57.406173 57.412157 57.407973 57.399242 57.392404 57.397329 57.376943 57.377857 57.396266 57.382307 80.073103 105.846455 105.848941 105.840572 7.444116925125D+02 PT2732S 2017-05-15T00:50:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.290761 -0.433944 -0.415542 -0.274302 -0.429493 -0.163350 -0.052113 -0.303822 -0.718748 -0.720081 0.406050 -0.331278 -0.367713 -0.436059 -0.338778 0.312199 0.218517 0.230927 0.218136 0.221764 0.228799 0.222677 0.227801 0.233190 0.205283 0.220566 0.198555 0.209167 0.242644 0.350702 0.254637 0.250282 0.218347 0.253604 0.352137 0.00000 -9.96351 -9.95059 -9.94947 -9.92863 -9.91450 -9.91449 -9.91271 -9.90869 -9.90783 -9.88248 -9.88127 -0.96872 -0.96700 -0.91857 -0.82128 -0.77717 -0.71091 -0.68780 -0.68317 -0.65497 -0.61706 -0.60647 -0.57128 -0.55517 -0.52616 -0.52345 -0.49696 -0.47711 -0.44893 -0.43159 -0.42285 -0.41713 -0.41066 -0.40412 -0.38572 -0.38228 -0.38105 -0.36718 -0.35944 -0.35583 -0.34412 -0.33810 -0.33394 -0.32098 -0.31507 -0.31156 -0.30276 -0.29822 -0.29188 -0.28751 -0.26898 -0.25343 -0.23172 -0.21510 -0.18011 -0.16917 -0.04361 -0.01786 0.02715 0.03765 0.06237 0.08293 0.09119 0.09980 0.10163 0.10569 0.10707 0.11461 0.12250 0.13638 0.13924 0.14347 0.14841 0.15050 0.15453 0.16047 0.16578 0.17284 0.17680 0.18116 0.18809 0.19664 0.20069 0.20546 0.20984 0.21357 0.22035 0.22788 0.24656 0.25225 0.26590 0.27253 0.27786 0.28649 0.29433 0.30092 0.30619 0.32201 0.32696 0.32935 0.33285 0.34647 0.35284 0.36117 0.36333 0.36825 0.37685 0.38050 0.38474 0.39232 0.40141 0.40843 0.41861 0.42596 0.43145 0.44071 0.44437 0.45884 0.47005 0.47872 0.48967 0.49378 0.50234 0.51844 0.54542 0.60360 0.61727 0.62676 0.64360 0.64735 0.65406 0.69009 0.69590 0.70134 0.73294 0.75218 0.77517 0.80949 0.82416 0.84070 0.86099 0.86663 0.88554 0.90571 0.91058 0.93889 0.95125 0.96183 0.97014 0.98946 0.99602 1.00854 1.02910 1.03317 1.04007 1.05546 1.06134 1.07926 1.08748 1.10452 1.11774 1.12916 1.13722 1.15650 1.16860 1.22508 1.23198 1.26630 1.27883 1.31181 1.35881 1.37267 1.45854 1.52502 1.69852 1.72452 1.82910 22.26254 22.47947 22.51287 22.51619 22.56856 22.60000 22.61877 22.63296 22.64353 22.65281 22.68817 22.76630 31.50944 41.51456 41.52170 41.57398 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 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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 H 1S|2S|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13229 0.85942 0.93689 0.91367 1.03425 1.27935 1.12464 0.25876 0.44891 0.33045 1.13236 0.85947 0.94584 0.91475 1.20179 1.12414 1.11003 0.41396 0.41561 0.33319 1.13231 0.85944 0.94829 0.90004 1.05119 1.28446 1.11730 0.31314 0.50439 0.32808 1.15936 0.83103 0.83071 0.76294 1.13298 0.90268 1.00822 0.34869 0.09118 0.24666 1.17433 0.81422 0.73197 0.63245 0.91545 0.85689 0.86114 0.21216 0.08512 0.13514 1.17447 0.81393 0.74238 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0.29027 0.50971 0.27781 0.50983 0.29295 0.51021 0.28090 0.50972 0.25664 0.48056 0.16658 0.51610 0.23285 0.51227 0.23950 0.51346 0.26915 0.51115 0.23596 0.48573 0.16266 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.318633 -0.451135 -0.438635 -0.314451 -0.418875 -0.128262 -0.058579 -0.311278 -0.681236 -0.698951 0.382288 -0.306806 -0.362395 -0.382998 -0.322612 0.276020 0.221375 0.228266 0.212734 0.212658 0.239350 0.237911 0.225705 0.232059 0.200227 0.212476 0.197222 0.208883 0.233640 0.352863 0.251051 0.248228 0.217388 0.252888 0.351617 0.00000 1.76773983e-01 -7.72191830e-01 -9.53596121e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4493 -1.9627 -2.4238 3.1510 -90.7777 -107.5226 -88.5946 -4.2937 7.0542 -0.6145 4.8540 -11.8910 7.0370 -4.2937 7.0542 -0.6145 -18.4035 -29.5791 3.7127 -21.3190 -23.6954 -75.8912 -27.5435 10.9125 -6.7888 -20.1695 -5720.4373 -1444.0608 -563.0868 255.7460 433.6519 84.5499 -81.2756 128.6537 -60.8690 -1274.7109 -1007.5429 -312.9771 29.5434 53.1972 86.4023 0 -748.1069138 4.775E-9 1.043E-5 3.6088054,-8.8406392,5.2318338,-3.1922527,5.2445987,-0.4568286 C01 [X(C12H19N1O3)] 0.176774 -0.7721918 -0.9535961 @ 0.000008167 -0.000002214 -0.000024314 0.000025322 -0.000027693 -0.000019995 0.000030138 0.000011594 0.000007973 -0.000010426 -0.000012459 0.000012978 0.000022036 -0.000007638 -0.000012923 -0.000008636 0.000023841 0.000029268 0.000012681 0.000008388 0.000005709 -0.000020305 -0.000002797 0.000023796 -0.000001737 -0.000000396 0.000005132 -0.000007774 -0.000011441 -0.000007587 0.000007075 0.000004741 0.000011077 -0.000012083 -0.000007538 -0.000003040 0.000004208 0.000003557 -0.000003852 0.000014873 0.000006763 0.000005569 0.000000386 0.000001368 0.000000160 -0.000039776 -0.000014781 0.000000770 -0.000012577 -0.000001780 -0.000000836 0.000003000 0.000001694 0.000001648 -0.000003051 0.000007412 -0.000013085 -0.000005017 0.000006762 0.000002716 -0.000000342 0.000003897 -0.000010649 0.000005584 -0.000002787 -0.000000043 -0.000003806 0.000000938 -0.000008714 0.000002279 0.000004689 -0.000001241 0.000001565 0.000003491 -0.000002280 -0.000004335 -0.000002288 -0.000003773 0.000000574 0.000001977 -0.000001242 0.000002583 0.000000262 0.000001768 -0.000000072 -0.000001593 0.000001482 -0.000009284 0.000001178 -0.000007812 0.000001111 -0.000000446 -0.000000491 0.000000177 0.000002013 0.000003880 -0.000002886 -0.000001665 0.000000263 0.000003826 0.000004331 0.000006294 -0.000003481 -0.000001380 0.000001392 206.1332999999999 AuxInfo=1/0/N:9,10,14,15,12,13,5,8,7,16,6,11,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,12.3/rA:35OOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s1s6;s7;s7;s1;s11;s11;s12;s13;s3s14s15;s5;s5;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s2;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000042396 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:9,10,14,15,12,13,5,8,7,16,6,11,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,12.3/rA:35OOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s1s6;s7;s7;s1;s11;s11;s12;s13;s3s14s15;s5;s5;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s2;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3984.inp" -scrdir="/scratch/" chk=000042396-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 000042396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000048 0.058524 0.016688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.684199e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1080.9041873917 198 460 198 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:9,10,14,15,12,13,5,8,7,16,6,11,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,12.3/rA:35OOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s1s6;s7;s7;s1;s11;s11;s12;s13;s3s14s15;s5;s5;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s2;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.762548 0.000000 5.636609 8.239596 0.000000 3.759865 3.776883 8.678873 0.000000 2.990170 2.487487 8.407548 1.479696 0.000000 2.394451 1.469928 7.932920 2.487206 1.549319 0.000000 4.583771 4.998581 8.957098 1.488831 2.528364 3.828155 0.000000 1.478424 2.470023 6.545630 3.050846 2.557600 1.533613 4.213813 0.000000 5.625884 5.532852 10.198782 2.550175 3.130564 4.634645 1.553638 5.368597 0.000000 5.583844 6.214490 9.379206 2.464791 3.838951 4.884666 1.541970 5.028303 2.554967 0.000000 1.408049 4.089917 4.233616 4.818879 4.285611 3.726198 5.451679 2.474742 6.620060 6.248473 0.000000 2.495701 4.984540 3.764048 5.318399 5.096569 4.400638 5.981564 2.903452 7.331033 6.470056 1.414201 0.000000 2.392623 4.874194 3.700946 5.792047 5.126253 4.774043 6.208785 3.749079 7.216986 7.107317 1.417977 2.452424 0.000000 3.766035 6.320828 2.483878 6.606452 6.438531 5.807118 7.115387 4.318052 8.477693 7.491800 2.445925 1.415166 2.822648 0.000000 3.695031 6.228054 2.405349 6.987480 6.455894 6.088828 7.302192 4.921777 8.373543 8.043756 2.448479 2.833319 1.405125 2.450242 0.000000 4.229936 6.849491 1.410332 7.341460 7.021143 6.523902 7.706361 5.150411 8.947094 8.217410 2.824810 2.450944 2.441136 1.412302 1.416022 0.000000 2.592180 2.823744 7.766702 2.106282 1.106727 2.173674 2.625436 2.733041 3.209228 4.048163 3.779328 4.777889 4.382024 6.020274 5.705799 6.411435 0.000000 3.863198 2.593007 9.374281 2.190752 1.112768 2.161409 3.041530 3.486321 3.100395 4.409083 5.219171 6.118305 5.947900 7.464317 7.318639 7.985744 1.788344 0.000000 3.354519 2.055204 8.697582 2.692270 2.181703 1.106026 4.168847 2.157635 4.949487 5.011464 4.584053 5.024347 5.743774 6.436571 7.006062 7.302407 3.084904 2.559916 0.000000 4.103811 5.034243 8.099543 2.089120 2.717335 3.955658 1.109194 4.070626 2.172500 2.164087 4.803266 5.412988 5.393818 6.442851 6.422446 6.890524 2.360717 3.391233 4.541482 0.000000 4.541924 4.096651 9.526744 1.031029 2.094437 2.836383 2.090682 3.592546 2.836023 2.664086 5.639706 6.032457 6.698341 7.349245 7.898547 8.184381 2.976323 2.456484 2.629828 2.964440 0.000000 2.135615 3.420464 6.543796 2.639556 2.718498 2.171121 3.666178 1.106773 5.019819 4.210108 2.790016 2.883786 4.109933 4.235672 5.144983 5.195996 2.921099 3.775856 2.565662 3.550620 3.195351 0.000000 2.120431 2.768237 6.523835 3.995213 3.519228 2.188574 5.240958 1.107743 6.403446 5.938657 2.768336 2.871679 4.083411 4.222178 5.119481 5.175645 3.787724 4.329628 2.453590 5.150965 4.367909 1.825798 0.000000 5.338378 4.990260 10.134851 2.802244 2.816085 4.353792 2.207164 5.245821 1.105262 3.520468 6.426862 7.316600 6.907366 8.491580 8.135748 8.856378 2.764560 2.531447 4.794745 2.537424 3.189379 5.121729 6.282998 0.000000 6.318232 5.865069 11.085656 2.861965 3.564131 4.956866 2.201861 5.844292 1.107554 2.803069 7.390382 8.028134 8.101593 9.233348 9.290978 9.806949 3.932261 3.349515 5.038484 3.099582 2.735226 5.488380 6.798677 1.791706 0.000000 6.340514 6.509246 10.496306 3.499209 4.110251 5.625505 2.207475 6.225881 1.106186 2.826394 7.202281 7.905697 7.669121 8.945019 8.731507 9.320988 3.991527 4.124726 6.004688 2.510009 3.843151 5.807627 7.291565 1.788226 1.790417 0.000000 6.245517 6.489250 10.290916 2.755767 4.186435 5.157127 2.194992 5.483508 2.834192 1.108229 7.018122 7.193862 7.974520 8.280682 8.961740 9.100606 4.637525 4.590941 5.056206 3.095017 2.518156 4.698251 6.305349 3.838684 2.629804 3.220770 0.000000 6.336993 7.125220 9.737570 3.435094 4.693124 5.850517 2.195217 5.952383 2.789337 1.104882 6.897050 7.137986 7.611547 8.041829 8.460734 8.658536 4.727729 5.202551 6.060421 2.525679 3.698315 5.131260 6.900792 3.815298 3.119597 2.608341 1.786138 0.000000 5.257584 6.230080 8.646161 2.688649 4.059065 4.818908 2.187223 4.645000 3.515793 1.103777 5.741768 5.751848 6.687072 6.703376 7.517012 7.524711 4.245458 4.834559 4.936703 2.495794 2.963239 3.678564 5.463637 4.367353 3.826515 3.825514 1.791175 1.795723 0.000000 2.243609 0.993527 7.541460 4.146221 2.797690 1.996247 5.199276 2.513714 5.765108 6.476694 3.488140 4.563720 4.065877 5.814256 5.426870 6.173805 2.737088 3.035572 2.854865 5.020738 4.663896 3.523860 2.872949 5.161155 6.260324 6.646036 6.901514 7.307800 6.453126 0.000000 2.783531 4.892648 4.648235 4.979591 4.937250 4.120080 5.783061 2.592901 7.204993 6.119615 2.189969 1.093279 3.451114 2.169449 3.926485 3.434900 4.850314 5.975959 4.526884 5.394944 5.550655 2.382611 2.385209 7.290902 7.779229 7.853669 6.719322 6.883757 5.330155 4.686194 0.000000 2.576395 4.646621 4.582383 5.805835 4.948799 4.759579 6.160609 4.051761 6.962660 7.239198 2.169931 3.436121 1.094306 3.916826 2.178603 3.439442 4.090356 5.618243 5.812110 5.330118 6.734804 4.540738 4.512943 6.506291 7.877238 7.394250 8.104832 7.707352 6.979838 3.739618 4.347785 0.000000 4.663412 7.106400 2.752457 7.198011 7.183469 6.497704 7.718169 4.968862 9.154396 7.908729 3.437465 2.175167 3.920428 1.097792 3.448090 2.184333 6.865060 8.237951 6.996111 7.113112 7.860936 4.754586 4.746924 9.264709 9.854330 9.617604 8.644637 8.457658 7.018797 6.692171 2.486443 5.014570 0.000000 4.573786 6.976112 2.596727 7.824648 7.227385 6.955247 8.035563 5.892633 8.998597 8.829609 3.447259 3.926928 2.182072 3.433747 1.093758 2.168676 6.387219 8.020592 7.922025 7.093304 8.769774 6.153129 6.125733 8.697070 9.966233 9.278071 9.787755 9.164744 8.363330 6.104214 5.019994 2.531428 4.342183 0.000000 6.110689 8.701607 0.988959 8.995215 8.839184 8.299917 9.306281 6.841231 10.628809 9.592620 4.707733 3.952786 4.424486 2.548487 3.246173 1.988741 8.284036 9.848600 8.974098 8.504128 9.788391 6.747550 6.729996 10.645584 11.470309 10.941176 10.464625 9.966823 8.775496 8.079156 4.664948 5.387598 2.395814 3.568315 0.000000 C12H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:9,10,14,15,12,13,5,8,7,16,6,11,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,12.3/rA:35OOONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s5;s4;s1s6;s7;s7;s1;s11;s11;s12;s13;s3s14s15;s5;s5;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s2;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8024274 0.2087967 0.1852645 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= 9045 NPrTT= 45543 LenC2= 7940 LenP2D= 25481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.32D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -747.793578643049 -747.883846780941 -0.090268137892 -748.089572980067 -0.205726199126 -748.099259333066 -0.009686352999 -748.105675932107 -0.006416599041 -748.106718794357 -0.001042862250 -748.106757128919 -0.000038334563 -748.106761538914 -0.000004409995 -748.106963583586 -0.000202044672 -748.106963638131 -0.000000054544 -748.106963823272 -0.000000185141 -748.106963952374 -0.000000129103 -748.106963956769 -0.000000004395 -748.106963956923 -0.000000000155 -748.106963956997 -0.000000000073 -748.106963956979 0.000000000018 -748.106963957 16 7.444114539223e+02 -3.907877205625e+03 1.334454600354e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 402653184 MDV= 208439694 LenX= 208439694 LenY= 208400049 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025033. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.36D-15 1.00D-09 XBig12= 2.59D+02 1.03D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.36D-15 1.00D-09 XBig12= 8.31D+01 2.26D+00. 105 vectors produced by pass 2 Test12= 8.36D-15 1.00D-09 XBig12= 2.60D-01 5.18D-02. 105 vectors produced by pass 3 Test12= 8.36D-15 1.00D-09 XBig12= 1.30D-04 1.22D-03. 55 vectors produced by pass 4 Test12= 8.36D-15 1.00D-09 XBig12= 1.43D-08 9.78D-06. 4 vectors produced by pass 5 Test12= 8.36D-15 1.00D-09 XBig12= 1.25D-12 1.86D-07. 1 vectors produced by pass 6 Test12= 8.36D-15 1.00D-09 XBig12= 5.38D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 480 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.613 21.742 122.759 -3.973 7.124 137.596 290.983 58.464 193.338 -14.913 19.754 267.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1859.200S 2017-05-15T00:58:11.000+02:00 -18.79324 -18.79062 -18.74984 -13.97949 -9.96564 -9.96351 -9.95059 -9.94948 -9.92863 -9.91451 -9.91449 -9.91273 -9.90870 -9.90784 -9.88248 -9.88128 -0.96873 -0.96700 -0.91856 -0.82128 -0.77718 -0.71091 -0.68781 -0.68318 -0.65497 -0.61706 -0.60647 -0.57128 -0.55517 -0.52615 -0.52345 -0.49697 -0.47712 -0.44894 -0.43160 -0.42285 -0.41714 -0.41066 -0.40412 -0.38572 -0.38229 -0.38105 -0.36719 -0.35944 -0.35583 -0.34412 -0.33810 -0.33394 -0.32098 -0.31507 -0.31157 -0.30276 -0.29822 -0.29188 -0.28751 -0.26898 -0.25344 -0.23173 -0.21509 -0.18011 -0.16916 -0.04362 -0.01787 0.02714 0.03764 0.06237 0.08292 0.09119 0.09980 0.10163 0.10568 0.10708 0.11461 0.12249 0.13637 0.13924 0.14346 0.14841 0.15049 0.15452 0.16045 0.16577 0.17284 0.17680 0.18116 0.18808 0.19663 0.20068 0.20545 0.20982 0.21356 0.22034 0.22787 0.24656 0.25222 0.26585 0.27251 0.27783 0.28648 0.29431 0.30089 0.30619 0.32200 0.32694 0.32932 0.33285 0.34646 0.35283 0.36116 0.36332 0.36822 0.37684 0.38047 0.38473 0.39230 0.40135 0.40837 0.41858 0.42597 0.43144 0.44071 0.44434 0.45882 0.47004 0.47870 0.48963 0.49372 0.50234 0.51843 0.54542 0.60355 0.61728 0.62677 0.64361 0.64728 0.65406 0.69009 0.69592 0.70134 0.73293 0.75218 0.77517 0.80949 0.82416 0.84069 0.86097 0.86663 0.88551 0.90572 0.91058 0.93888 0.95127 0.96184 0.97013 0.98945 0.99602 1.00853 1.02908 1.03316 1.04006 1.05543 1.06132 1.07925 1.08748 1.10450 1.11774 1.12916 1.13723 1.15651 1.16858 1.22508 1.23197 1.26630 1.27879 1.31178 1.35881 1.37266 1.45851 1.52503 1.69848 1.72451 1.82908 22.26253 22.47946 22.51286 22.51618 22.56855 22.60000 22.61876 22.63296 22.64352 22.65280 22.68816 22.76630 31.50945 41.51455 41.52170 41.57396 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.318628 -0.451139 -0.438601 -0.314420 -0.418937 -0.128413 -0.058449 -0.311120 -0.681445 -0.698971 0.382381 -0.306996 -0.362402 -0.383004 -0.322594 0.275972 0.221408 0.228264 0.212790 0.212622 0.239350 0.237923 0.225637 0.232091 0.200285 0.212532 0.197236 0.208915 0.233613 0.352875 0.251085 0.248263 0.217384 0.252876 0.351622 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 O O O N C C C C C C C C C C C C -0.318628 -0.098263 -0.086980 -0.075071 0.030736 0.084376 0.154173 0.152440 -0.036538 -0.059208 0.382381 -0.055911 -0.114139 -0.165621 -0.069718 0.275972 0.00000 2.80216684e-01 -8.96898265e-01 -8.08611003e-01 1.85612828e+02 2.17421035e+01 1.22758903e+02 -3.97274216e+00 7.12353488e+00 1.37595607e+02 -4.0411 -0.0004 -0.0003 -0.0001 6.3999 10.8522 19.1449 35.6281 47.9270 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0842 35.4695 47.6554 56.2548 96.8727 105.5032 128.6629 166.4558 175.5444 205.6054 214.3880 251.5626 259.9121 308.3605 322.6336 342.4149 353.6430 381.6853 407.6607 414.3352 423.2079 442.8939 457.7125 481.5546 508.1200 513.3300 600.9673 635.3690 675.4540 702.8716 757.8760 786.3997 819.8230 825.8900 829.6228 849.2380 896.8498 909.3436 917.5531 922.6821 938.5838 948.8260 953.1695 995.4282 997.3370 1067.9595 1097.8945 1101.1304 1103.0527 1130.9845 1142.6398 1151.5800 1172.1107 1175.3942 1207.2150 1222.6703 1232.6488 1248.9485 1254.6874 1303.8255 1311.3045 1320.6603 1338.1957 1348.9328 1364.3124 1372.6890 1380.5432 1389.9346 1394.1530 1431.7121 1447.4063 1458.0392 1462.8722 1463.9712 1480.3061 1483.2676 1484.8528 1499.0970 1601.7344 1628.6350 2932.0631 2966.5562 2973.5064 2976.4893 2982.0053 3025.0540 3042.9242 3051.7166 3060.9787 3070.6753 3071.5184 3092.3043 3118.5771 3154.7807 3167.9949 3177.7862 3416.3877 3527.4549 3587.1327 4.8067 3.6913 2.7050 4.5560 3.7232 5.4780 3.7335 4.8102 4.4519 1.0532 2.1807 1.5495 1.8064 3.0161 1.1127 5.0590 6.3936 2.5099 3.5654 2.9364 2.4441 1.2385 2.1961 3.2951 2.3526 3.8450 3.7457 6.4243 1.5921 3.7168 4.9299 1.3348 3.0116 1.5574 3.5490 2.9850 1.4039 1.3282 1.7812 2.3098 1.4641 1.3559 3.1853 2.3847 2.0919 1.8292 1.4834 3.2460 1.6676 2.0919 1.3749 1.5516 1.1920 1.9831 2.5140 1.4779 1.4406 1.4541 2.9603 1.3207 1.3931 1.2719 1.3161 1.3380 1.2770 1.2932 1.3450 1.2369 5.2969 3.0254 1.1625 1.1398 1.0564 1.0475 1.0830 1.0754 1.0589 2.4577 7.0004 6.5059 1.0670 1.0354 1.0418 1.0556 1.0799 1.0876 1.0918 1.1078 1.0987 1.0979 1.0994 1.1001 1.0898 1.0883 1.0936 1.0973 1.0737 1.0652 1.0661 0.0010 0.0027 0.0036 0.0085 0.0206 0.0359 0.0364 0.0785 0.0808 0.0262 0.0591 0.0578 0.0719 0.1690 0.0682 0.3495 0.4711 0.2154 0.3491 0.2970 0.2579 0.1431 0.2711 0.4502 0.3579 0.5970 0.7970 1.5280 0.4280 1.0819 1.6683 0.4863 1.1926 0.6259 1.4392 1.2684 0.6653 0.6471 0.8835 1.1586 0.7599 0.7192 1.7050 1.3922 1.2259 1.2292 1.0535 2.3189 1.1955 1.5765 1.0576 1.2123 0.9649 1.6143 2.1586 1.3017 1.2897 1.3364 2.7457 1.3228 1.4114 1.3070 1.3886 1.4344 1.4005 1.4357 1.5103 1.4079 6.0658 3.6538 1.4349 1.4276 1.3320 1.3227 1.3983 1.3941 1.3755 3.2542 10.5817 10.1673 5.4045 5.3684 5.4274 5.5099 5.6577 5.8641 5.9564 6.0787 6.0653 6.0991 6.1108 6.1980 6.2449 6.3815 6.4668 6.5285 7.3834 7.8089 8.0822 0.0451 1.6062 0.2786 0.1962 0.7734 1.3903 0.8802 0.7719 4.8191 0.4802 4.4570 1.0528 2.3474 4.1782 143.8080 8.2797 1.2651 0.4229 26.0722 1.7185 1.4449 129.8416 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