Gaussian 09 GINC-KIMIK2033 CBGUSER 000259213 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:20,19,17,18,15,16,6,11,9,10,13,8,4,7,5,14,12,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:35OON2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s3s4;s7;s1s9;s3s7;s2s11s12;s8;s8;s15;s16;s17s18;s1;s6;s6;s9;s10;s11;s13;s15;s16;s17;s18;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22163.inp" -scrdir="/scratch/" chk=000259213.chk nprocshared=4 mem=7GB #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 000259213 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 15 15 16 16 17 17 18 18 19 20 20 20 12 20 14 32 10 13 5 6 10 7 9 8 21 22 11 13 15 16 12 23 24 14 25 14 26 17 27 18 28 19 29 19 30 31 33 34 35 1.378 1.4502 1.3696 0.9984 1.381 1.3312 1.4345 1.5031 1.387 1.4207 1.4349 1.5071 1.1132 1.1151 1.4299 1.4358 1.4032 1.4039 1.3686 1.0881 1.0955 1.3712 1.0894 1.4507 1.0973 1.3968 1.0899 1.3976 1.0874 1.3989 1.0894 1.398 1.0887 1.0877 1.0977 1.094 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 10 5 5 6 4 4 7 4 4 4 8 8 21 5 5 11 6 6 15 5 5 12 3 3 4 7 7 14 1 1 9 3 3 7 2 2 11 8 8 17 8 8 18 15 15 19 16 16 19 17 17 18 1 1 1 33 33 34 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 32 13 6 10 10 7 9 9 8 21 22 21 22 22 11 13 13 15 16 16 12 23 23 4 24 24 14 25 25 9 14 14 7 26 26 11 12 12 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 33 34 35 34 35 35 117.3676 111.1452 118.2621 121.6012 118.642 119.7472 118.1213 122.7242 119.1539 113.9102 108.7884 110.4408 110.8761 107.9602 104.4494 120.6515 118.3158 121.0323 120.8555 119.558 119.5705 119.5231 118.7915 121.6775 123.5474 114.4074 122.0451 119.2945 120.2426 120.4628 127.6551 111.2298 121.1148 123.1055 117.122 119.7724 118.425 121.3168 120.2581 120.0848 119.9265 119.9881 120.0691 120.265 119.6631 120.2795 119.7693 119.9512 120.261 119.8053 119.9333 119.7346 120.0955 120.1696 101.7376 109.9615 110.2561 111.2508 111.2443 111.9394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 12 12 12 32 32 13 13 10 10 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 9 9 4 4 7 7 4 4 21 21 22 22 5 5 13 13 5 5 11 11 6 6 16 16 6 6 15 15 5 5 23 23 7 7 25 25 1 1 9 9 8 8 27 27 8 8 28 28 15 15 29 29 16 16 30 30 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 12 12 20 20 20 14 14 10 10 13 13 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 9 9 9 9 8 8 8 8 8 8 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 14 33 34 35 11 12 4 24 7 26 7 9 7 9 8 21 22 8 21 22 3 24 3 24 11 13 11 13 12 23 12 23 15 16 15 16 15 16 14 25 14 25 3 26 3 26 17 27 17 27 18 28 18 28 1 14 1 14 2 12 2 12 2 11 2 11 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 -4.6263 175.5633 -177.087 64.9229 -58.9776 179.046 -0.8479 0.025 -179.8783 -0.3851 179.7321 177.9808 -2.2956 -0.8952 178.8285 66.647 -57.5866 -171.6707 -114.4892 121.2771 7.1931 0.6227 -179.4812 -178.2746 1.6215 -179.647 0.5665 0.6192 -179.1673 -179.9041 -0.9137 -0.1832 178.8072 38.9785 -142.4844 162.0817 -19.3811 -84.0671 94.4701 -0.4664 179.681 179.3143 -0.5383 0.0792 179.9591 -179.7065 0.1734 178.7892 -1.5084 0.2522 179.9546 -178.6369 0.7481 -0.0808 179.3042 179.8126 -0.3939 0.8522 -179.3542 179.9927 -0.1122 -0.155 179.74 0.2698 -179.6222 -179.5549 0.5531 -0.2016 179.8601 -179.9038 0.1579 -0.1426 179.6292 -179.5313 0.2405 -0.0221 -179.8268 179.9161 0.1114 0.1943 179.9988 -179.5772 0.2273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 190 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 10252 LenP2D= 33574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.52D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00355 0.00737 0.00913 0.01454 0.01493 0.01652 0.01673 0.01698 0.01731 0.01852 0.01885 0.01956 0.02010 0.02058 0.02077 0.02080 0.02090 0.02094 0.02105 0.02111 0.02114 0.02118 0.02120 0.02129 0.02160 0.02197 0.02251 0.02890 0.04656 0.06304 0.10084 0.10517 0.10598 0.13880 0.15362 0.15908 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16111 0.16248 0.16808 0.21993 0.22017 0.22429 0.22573 0.23199 0.23468 0.23570 0.23890 0.24289 0.24921 0.24997 0.25036 0.25714 0.26511 0.28051 0.31773 0.31997 0.32247 0.32691 0.33640 0.33947 0.33981 0.34239 0.34298 0.34663 0.34847 0.34894 0.34968 0.35000 0.35093 0.35187 0.36254 0.38030 0.38619 0.38883 0.39647 0.40034 0.40612 0.41674 0.41850 0.45297 0.45762 0.45906 0.46163 0.47274 0.47688 0.48367 0.48658 0.49948 0.50942 0.51291 0.56917 RFO step: Lambda=-1.78381636D-07. 1 2 3 0.00183186 0.00000265 0.00000000 0.00000129 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.65540 2.77210 2.63651 1.87960 2.61385 2.54536 2.72545 2.87668 2.65070 2.73781 2.71111 2.89671 2.09556 2.09473 2.70639 2.71101 2.67916 2.68055 2.63025 2.06393 2.07281 2.62503 2.06807 2.72859 2.07424 2.66955 2.07173 2.67192 2.07495 2.67352 2.07110 2.67186 2.07146 2.07058 2.07745 2.09042 2.08993 2.05473 1.89347 2.04359 2.13216 2.05842 2.09235 2.05835 2.15194 2.07289 2.02445 1.91462 1.88157 1.89562 1.89314 1.84615 2.09822 2.06162 2.12334 2.11695 2.09649 2.06925 2.08984 2.08532 2.10765 2.18089 2.00711 2.09517 2.09512 2.10410 2.08396 2.20657 1.95667 2.11992 2.16346 2.03299 2.08674 2.11165 2.08117 2.09035 2.10636 2.08317 2.09364 2.11061 2.08429 2.08823 2.10052 2.08945 2.09322 2.09530 2.09251 2.09537 2.08433 2.09939 2.09947 1.84026 1.93083 1.93230 1.91950 1.92262 1.91718 -0.03114 3.10372 -3.10857 1.10006 -1.02953 3.13275 -0.00321 0.00377 -3.13505 -0.00292 3.13779 3.11070 -0.02932 -0.00623 3.13693 1.11353 -1.04168 -3.04406 -2.05319 2.07479 0.07241 0.00089 3.13958 -3.11663 0.02206 -3.13403 0.00696 0.00607 -3.13613 3.13962 -0.03141 -0.00039 3.11176 0.68463 -2.49144 2.84970 -0.32637 -1.43481 1.67231 -0.00500 3.13958 3.13722 -0.00139 -0.00241 3.14008 3.13856 -0.00212 3.10522 -0.04378 -0.00242 3.13177 -3.10416 0.02575 0.00389 3.13380 3.12791 -0.00637 0.01614 -3.11815 -3.13762 -0.00169 0.00103 3.13696 0.00832 -3.12771 -3.13962 0.00753 0.00032 -3.14152 -3.13382 0.00752 -0.00326 3.13476 -3.13314 0.00488 0.00037 -3.14000 -3.14097 0.00185 0.00108 3.14145 -3.13694 0.00343 -0.00012 0.00000 -0.00010 -0.00006 0.00003 -0.00006 0.00002 0.00002 0.00001 -0.00007 0.00003 -0.00004 0.00001 0.00001 0.00003 0.00005 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00005 0.00000 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 0.00004 0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 0.00006 0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00005 0.00004 0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00005 -0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00010 -0.00002 -0.00013 -0.00006 -0.00006 -0.00003 -0.00005 0.00014 0.00009 -0.00007 0.00019 0.00003 0.00003 0.00004 0.00021 0.00003 0.00004 0.00009 -0.00011 0.00001 -0.00002 0.00006 -0.00005 0.00004 -0.00001 0.00006 -0.00002 0.00010 -0.00005 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00005 -0.00003 -0.00004 0.00012 0.00012 0.00005 -0.00001 -0.00004 0.00000 0.00003 -0.00003 0.00015 -0.00008 0.00003 0.00020 -0.00002 -0.00033 -0.00004 0.00007 -0.00003 -0.00014 0.00015 -0.00001 0.00009 -0.00012 0.00003 -0.00006 -0.00002 0.00008 0.00000 -0.00004 0.00004 -0.00001 0.00006 -0.00005 -0.00013 0.00004 0.00009 -0.00020 0.00018 0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00002 -0.00005 0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00001 0.00013 0.00012 0.00001 -0.00012 -0.00016 0.00002 0.00128 0.00112 -0.00119 -0.00119 -0.00129 0.00016 0.00012 -0.00016 -0.00015 0.00023 -0.00016 0.00010 -0.00003 0.00008 -0.00006 -0.00028 -0.00059 -0.00017 -0.00025 -0.00056 -0.00014 0.00001 0.00000 -0.00002 -0.00003 -0.00008 -0.00002 0.00005 0.00011 0.00003 0.00000 -0.00011 -0.00014 0.00131 0.00138 0.00147 0.00154 0.00117 0.00125 -0.00004 0.00000 -0.00010 -0.00006 -0.00014 0.00026 -0.00008 0.00032 0.00009 0.00013 0.00001 0.00006 -0.00003 -0.00018 0.00004 -0.00011 -0.00002 0.00015 0.00001 0.00019 0.00004 0.00008 0.00000 0.00004 0.00006 0.00002 -0.00010 -0.00014 -0.00003 -0.00005 -0.00007 -0.00009 -0.00009 -0.00006 0.00006 0.00009 -0.00002 -0.00005 0.00001 -0.00003 0.00007 0.00011 0.00004 0.00008 -0.00013 -0.00007 -0.00008 -0.00008 0.00000 -0.00004 0.00002 0.00000 0.00002 -0.00011 -0.00002 -0.00022 0.00004 0.00002 -0.00004 0.00003 0.00005 -0.00008 0.00005 0.00000 0.00000 -0.00002 0.00005 0.00006 -0.00002 -0.00003 0.00005 -0.00001 0.00009 0.00004 0.00004 0.00005 0.00003 0.00003 0.00001 0.00009 0.00009 0.00006 0.00039 0.00002 0.00017 -0.00005 -0.00012 0.00008 -0.00003 -0.00005 -0.00003 0.00015 -0.00032 -0.00005 0.00015 0.00011 0.00006 -0.00004 -0.00003 -0.00022 0.00016 0.00006 0.00005 -0.00021 0.00015 -0.00002 0.00004 -0.00002 0.00001 -0.00003 0.00002 0.00019 -0.00014 -0.00005 0.00001 0.00008 -0.00009 0.00022 -0.00019 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0.00006 0.00017 0.00007 0.00008 0.00001 -0.00006 0.00001 -0.00003 0.00003 0.00000 0.00010 -0.00003 0.00003 0.00003 0.00009 0.00004 0.00008 0.00004 0.00006 0.00004 0.00003 0.00004 0.00004 0.00006 0.00002 0.00051 0.00014 0.00022 -0.00006 -0.00017 0.00008 0.00000 -0.00008 0.00012 0.00007 -0.00029 0.00015 0.00013 -0.00022 0.00002 0.00004 -0.00006 -0.00036 0.00031 0.00005 0.00015 -0.00033 0.00018 -0.00008 0.00001 0.00006 0.00001 -0.00008 0.00006 0.00019 -0.00008 -0.00011 -0.00012 0.00012 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00005 -0.00005 -0.00005 0.00004 0.00001 -0.00003 0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00010 -0.00002 0.00001 -0.00004 -0.00014 0.00008 0.00308 0.00279 -0.00292 -0.00293 -0.00303 0.00025 0.00020 0.00029 0.00019 -0.00054 0.00016 -0.00038 -0.00023 -0.00014 0.00000 -0.00046 -0.00081 -0.00043 -0.00070 -0.00105 -0.00067 0.00004 0.00015 0.00027 0.00037 -0.00007 -0.00008 -0.00021 -0.00022 -0.00001 -0.00029 0.00014 -0.00015 0.00262 0.00269 0.00293 0.00300 0.00282 0.00289 0.00013 -0.00001 0.00013 0.00000 0.00045 -0.00028 0.00044 -0.00028 0.00024 0.00014 0.00017 0.00007 -0.00019 -0.00028 -0.00013 -0.00022 -0.00029 0.00002 0.00000 0.00032 -0.00002 0.00003 0.00011 0.00016 0.00021 0.00016 -0.00006 -0.00011 -0.00010 -0.00012 0.00001 -0.00001 0.00001 -0.00008 0.00010 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00006 0.00006 0.00015 0.00015 2.65517 2.77200 2.63630 1.87946 2.61379 2.54529 2.72542 2.87682 2.65081 2.73763 2.71127 2.89652 2.09563 2.09479 2.70656 2.71108 2.67924 2.68056 2.63019 2.06394 2.07278 2.62506 2.06807 2.72869 2.07421 2.66958 2.07176 2.67200 2.07499 2.67360 2.07114 2.67192 2.07150 2.07061 2.07750 2.09046 2.08999 2.05475 1.89398 2.04373 2.13238 2.05836 2.09218 2.05843 2.15194 2.07282 2.02458 1.91469 1.88128 1.89577 1.89327 1.84593 2.09824 2.06166 2.12329 2.11659 2.09680 2.06931 2.08998 2.08499 2.10783 2.18082 2.00713 2.09523 2.09513 2.10402 2.08403 2.20676 1.95659 2.11981 2.16334 2.03311 2.08674 2.11167 2.08115 2.09035 2.10635 2.08322 2.09359 2.11056 2.08433 2.08824 2.10049 2.08950 2.09320 2.09532 2.09250 2.09536 2.08434 2.09935 2.09949 1.84036 1.93081 1.93231 1.91947 1.92247 1.91727 -0.02806 3.10651 -3.11149 1.09713 -1.03256 3.13300 -0.00301 0.00406 -3.13486 -0.00346 3.13795 3.11033 -0.02955 -0.00637 3.13693 1.11306 -1.04249 -3.04449 -2.05389 2.07374 0.07174 0.00094 3.13973 -3.11636 0.02244 -3.13411 0.00688 0.00585 -3.13635 3.13961 -0.03170 -0.00025 3.11162 0.68725 -2.48875 2.85263 -0.32337 -1.43199 1.67520 -0.00487 3.13958 3.13736 -0.00138 -0.00197 3.13981 3.13900 -0.00241 3.10547 -0.04364 -0.00225 3.13183 -3.10435 0.02547 0.00376 3.13358 3.12762 -0.00635 0.01614 -3.11783 -3.13764 -0.00165 0.00114 3.13712 0.00853 -3.12755 -3.13969 0.00742 0.00022 3.14155 -3.13381 0.00751 -0.00325 3.13468 -3.13304 0.00489 0.00035 -3.14001 -3.14097 0.00185 0.00114 3.14150 -3.13678 0.00358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000022 0.008285 0.001832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.492255e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 15 15 16 16 17 17 18 18 19 20 20 20 12 20 14 32 10 13 5 6 10 7 9 8 21 22 11 13 15 16 12 23 24 14 25 14 26 17 27 18 28 19 29 19 30 31 33 34 35 1.4052 1.4669 1.3952 0.9946 1.3832 1.3469 1.4422 1.5223 1.4027 1.4488 1.4347 1.5329 1.1089 1.1085 1.4322 1.4346 1.4177 1.4185 1.3919 1.0922 1.0969 1.3891 1.0944 1.4439 1.0976 1.4127 1.0963 1.4139 1.098 1.4148 1.096 1.4139 1.0962 1.0957 1.0993 1.1062 1.1059 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 14 10 5 5 6 4 4 7 4 4 4 8 8 21 5 5 11 6 6 15 5 5 12 3 3 4 7 7 14 1 1 9 3 3 7 2 2 11 8 8 17 8 8 18 15 15 19 16 16 19 17 17 18 1 1 1 33 33 34 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 32 13 6 10 10 7 9 9 8 21 22 21 22 22 11 13 13 15 16 16 12 23 23 4 24 24 14 25 25 9 14 14 7 26 26 11 12 12 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 33 34 35 34 35 35 117.7274 108.4877 117.0892 122.1635 117.9389 119.8826 117.9348 123.2971 118.7681 115.9925 109.6997 107.8061 108.6113 108.469 105.7765 120.219 118.1224 121.6586 121.2922 120.1198 118.5594 119.7388 119.48 120.7594 124.9561 114.9992 120.0445 120.0415 120.556 119.4023 126.4273 112.1091 121.4625 123.9573 116.4816 119.5612 120.9888 119.2422 119.7682 120.6854 119.3568 119.9565 120.9292 119.4209 119.6465 120.3509 119.7167 119.9324 120.0516 119.8921 120.056 119.4232 120.2862 120.2906 105.4389 110.6284 110.7128 109.9794 110.1578 109.8465 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 12 12 12 32 32 13 13 10 10 6 6 10 10 5 5 5 10 10 10 5 5 6 6 4 4 9 9 4 4 7 7 4 4 21 21 22 22 5 5 13 13 5 5 11 11 6 6 16 16 6 6 15 15 5 5 23 23 7 7 25 25 1 1 9 9 8 8 27 27 8 8 28 28 15 15 29 29 16 16 30 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 12 12 20 20 20 14 14 10 10 13 13 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 9 9 9 9 8 8 8 8 8 8 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 14 33 34 35 11 12 4 24 7 26 7 9 7 9 8 21 22 8 21 22 3 24 3 24 11 13 11 13 12 23 12 23 15 16 15 16 15 16 14 25 14 25 3 26 3 26 17 27 17 27 18 28 18 28 1 14 1 14 2 12 2 12 2 11 2 11 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 -1.7842 177.8302 -178.1079 63.0289 -58.9879 179.4935 -0.1837 0.2158 -179.6254 -0.1674 179.7821 178.2303 -1.6799 -0.357 179.7328 63.8004 -59.6836 -174.412 -117.639 118.8769 4.1486 0.0511 179.8849 -178.5696 1.2642 -179.5668 0.3986 0.3475 -179.6871 179.8871 -1.7995 -0.0223 178.291 39.2263 -142.749 163.2758 -18.6995 -82.2085 95.8162 -0.2862 179.8847 179.7497 -0.0794 -0.1384 179.9136 179.8265 -0.1216 177.9161 -2.5083 -0.1386 179.437 -177.8554 1.4753 0.2228 179.5535 179.2159 -0.3653 0.9246 -178.6566 -179.7722 -0.0967 0.0588 179.7344 0.4765 -179.2048 -179.8873 0.4315 0.0184 180.0041 -179.5546 0.431 -0.1866 179.6088 -179.5158 0.2796 0.0213 -179.9087 -179.9643 0.1057 0.0618 179.9917 -179.7332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,15,16,6,11,9,10,13,8,4,7,5,14,12,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:35OON2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s3s4;s7;s1s9;s3s7;s2s11s12;s8;s8;s15;s16;s17s18;s1;s6;s6;s9;s10;s11;s13;s15;s16;s17;s18;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.663986 0.000000 6.442466 6.059615 0.000000 4.977474 5.627751 2.438913 0.000000 3.739664 4.194853 2.839951 1.434545 0.000000 5.341345 6.586475 3.797037 1.503074 2.564545 0.000000 4.168049 3.663814 2.433358 2.448990 1.420702 3.844151 0.000000 5.253731 6.803270 4.755670 2.523301 3.204444 1.507150 4.517320 0.000000 2.464978 3.703915 4.274219 2.518392 1.434874 2.999153 2.462402 3.223917 0.000000 6.159767 6.364532 1.381029 1.387044 2.426799 2.500400 2.769335 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2.752137 6.032145 2.178973 4.097868 5.278526 6.869380 5.237231 6.822531 6.546028 3.434209 1.098016 3.914958 2.177311 3.441914 4.717535 2.378150 3.240887 3.085835 5.417000 7.948723 7.908364 4.340655 0.000000 6.721564 7.986500 6.530563 5.101483 5.404403 4.746089 6.269969 3.448645 5.383002 5.724722 7.000464 6.193370 6.742957 6.971343 2.175263 3.912940 1.095981 3.437091 2.179476 6.435794 5.576058 5.101605 5.043261 5.904900 7.812919 7.577669 2.503401 5.010929 0.000000 6.395453 8.722470 8.296589 5.934868 6.234873 4.735554 7.613498 3.453787 5.538589 7.091164 8.274375 6.409996 8.488702 7.761693 3.919331 2.178438 3.438238 1.096172 2.180173 5.290196 4.718562 5.192315 4.524690 7.231263 9.341284 9.534534 5.015628 2.503353 4.346373 0.000000 6.936624 8.863601 8.299886 6.320428 6.565287 5.479013 7.718256 3.946751 6.073082 7.272273 8.337654 6.831253 8.466190 7.952731 3.446269 3.444166 2.183044 2.182301 1.095705 6.136034 5.926137 5.903172 5.341514 7.429789 9.292041 9.408268 4.350238 4.348277 2.514222 2.515561 0.000000 2.089513 0.994642 6.852449 6.072154 4.643979 6.859274 4.397291 6.942346 3.824748 6.970946 3.230937 2.436592 5.697322 1.953441 7.106552 7.335426 7.640857 7.857635 8.004443 3.482080 6.751165 7.912565 4.528271 8.038046 3.615859 5.946498 7.095373 7.514322 8.024973 8.392526 8.632294 0.000000 2.054033 4.496233 8.269113 6.417208 5.413987 6.362441 6.131787 5.937754 3.988811 7.743006 5.701684 3.336014 7.555711 4.415095 6.408486 5.581289 6.548386 5.743231 6.235359 1.099341 5.987617 7.444978 3.720077 8.581383 6.563729 8.245466 6.959142 5.564881 7.192177 5.845513 6.679996 3.677219 0.000000 2.125786 4.660714 7.141259 5.110652 4.301488 4.912838 5.255261 4.742828 2.919136 6.467759 5.165112 2.784443 6.608345 4.113856 5.530746 4.400898 5.964442 4.936610 5.702689 1.106204 4.362822 5.958130 2.433368 7.228083 6.155693 7.423966 6.103515 4.174200 6.793698 5.123541 6.381273 4.110205 1.806453 0.000000 2.126640 4.632467 7.076623 5.065720 4.252968 4.900223 5.197180 4.261411 2.886973 6.412675 5.112488 2.756960 6.543002 4.075566 4.626677 3.990284 4.746703 4.131635 4.516506 1.105944 4.726166 5.969908 2.403786 7.176555 6.100357 7.355388 5.227941 4.208497 5.420780 4.439204 5.059766 4.095358 1.808207 1.810384 0.000000 0.4323830 0.2758168 0.1897574 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= 227 228 228 228 228 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 10221 LenP2D= 33363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.63D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.601586363619 -860.681080835864 -0.079494472245 -860.822394293968 -0.141313458103 -860.543764071415 0.278630222553 -860.838126702809 -0.294362631394 -860.867186046582 -0.029059343773 -860.867548217242 -0.000362170660 -860.867573859438 -0.000025642195 -860.867576240774 -0.000002381337 -860.867472528859 0.000103711915 -860.867472824567 -0.000000295708 -860.867472954336 -0.000000129769 -860.867473175344 -0.000000221007 -860.867473198546 -0.000000023203 -860.867473200492 -0.000000001946 -860.867473200531 -0.000000000039 -860.867473200535 -0.000000000004 -860.867473201 17 8.573724915605e+02 -4.918984800720e+03 1.743688735033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.24896367e-01 -2.37689354e+00 1.60261822e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007032067 -0.005079443 -0.004080133 -0.015982641 -0.017591250 -0.008369411 0.008229640 0.013010968 0.003373932 0.002209268 -0.000630273 0.004599536 0.008113994 -0.009442987 0.003944576 0.001125979 0.002494595 0.014291889 -0.011879279 0.012837067 -0.007027689 -0.002532890 -0.000911534 0.006594934 0.013890509 0.007127956 0.008333565 -0.003925941 0.010994529 -0.002013345 0.008640970 0.012337002 0.004313853 -0.020216877 0.010658748 -0.009679923 -0.006204287 -0.005821747 -0.002971870 0.007664639 -0.001994246 0.004393670 -0.001347560 0.005948443 -0.001761157 0.000196747 -0.001663544 0.001322534 0.002838356 0.003857250 -0.009210138 0.003266245 -0.010540559 0.003172505 0.005417739 -0.005869767 -0.006843197 -0.010348910 -0.007349479 -0.005385009 0.002721799 -0.001440343 -0.002718110 -0.004595658 0.001383541 -0.002934211 0.001187147 -0.002605513 0.000144708 0.001000960 -0.002090342 0.001037412 -0.002572209 0.000821263 -0.001442397 -0.000352722 0.000100841 -0.000100629 -0.001624112 0.003485146 -0.000575959 -0.002231561 -0.001377022 0.006256547 0.001222911 0.001486126 -0.004121428 0.001572904 -0.004923161 0.001164264 0.002807258 -0.003300864 -0.003488559 0.002164241 0.005100575 0.001282401 0.005769266 -0.006024213 0.002769193 0.003701009 -0.002013944 0.006956113 0.007105130 -0.000973821 -0.001228467 0.020216877 0.006396231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -860.875104547961 -860.875124946688 -0.000020398727 -860.875124863174 0.000000083514 -860.875125046046 -0.000000182872 -860.875125078076 -0.000000032031 -860.875125081369 -0.000000003293 -860.875125081483 -0.000000000114 -860.875125081498 -0.000000000015 -860.875125081488 0.000000000010 -860.875125081 9 8.566099490117e+02 -4.884321953284e+03 1.726766699853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821845 -18.795474 -13.990678 -9.983580 -9.977610 -9.970125 -9.929842 -9.928649 -9.923863 -9.923405 -9.923160 -9.921486 -9.918255 -9.915054 -9.914010 -9.912281 -9.911868 -9.911825 -9.911549 -9.907495 -1.001237 -0.970137 -0.857231 -0.789860 -0.783572 -0.740220 -0.709251 -0.696717 -0.679784 -0.672870 -0.662273 -0.624634 -0.577701 -0.572805 -0.554818 -0.548964 -0.528910 -0.505079 -0.496454 -0.474270 -0.465232 -0.444194 -0.433790 -0.418964 -0.415339 -0.412608 -0.411721 -0.399610 -0.386315 -0.382690 -0.377803 -0.373001 -0.366128 -0.358221 -0.352381 -0.342842 -0.329006 -0.321605 -0.311112 -0.309408 -0.307396 -0.305309 -0.299974 -0.282378 -0.252919 -0.232376 -0.223795 -0.208100 -0.195034 -0.194391 -0.076425 -0.049908 -0.044287 -0.042052 -0.013673 0.008060 0.043677 0.067621 0.077498 0.085750 0.090241 0.092726 0.109443 0.114386 0.121473 0.125944 0.129255 0.134232 0.141738 0.144748 0.147204 0.150264 0.154251 0.156136 0.163491 0.173300 0.178646 0.186690 0.191017 0.207950 0.213408 0.219181 0.226043 0.238819 0.240324 0.247893 0.257847 0.259046 0.264181 0.268979 0.272151 0.282923 0.288288 0.294853 0.297830 0.306089 0.310432 0.323142 0.332888 0.338685 0.342509 0.345166 0.357346 0.361258 0.364979 0.365697 0.368496 0.371132 0.381445 0.387903 0.394292 0.398030 0.404518 0.411600 0.416199 0.417740 0.423160 0.425675 0.434732 0.437643 0.443625 0.447706 0.460319 0.482274 0.493101 0.507577 0.515601 0.525413 0.534551 0.545300 0.558077 0.569364 0.582284 0.588045 0.599371 0.618674 0.624735 0.630790 0.643136 0.646481 0.665533 0.678632 0.680933 0.686231 0.702770 0.712608 0.724440 0.754824 0.778974 0.789152 0.811912 0.834685 0.850070 0.860568 0.882402 0.897323 0.909321 0.915136 0.931993 0.944250 0.952038 0.970695 0.986708 0.998026 1.003455 1.012699 1.031393 1.047253 1.064691 1.071010 1.086742 1.095571 1.114310 1.137590 1.162505 1.171041 1.196908 1.201009 1.221576 1.245067 1.272539 1.314852 1.332956 1.348075 1.405494 1.437995 1.499873 1.511868 1.730809 1.775672 22.264082 22.354429 22.484437 22.497436 22.538273 22.552108 22.586051 22.597882 22.628944 22.636017 22.674689 22.678754 22.701984 22.730192 22.739115 22.771786 22.793850 31.536830 41.516878 41.536206 29.116786 29.116758 22.046513 15.955012 15.955226 15.958342 15.953853 15.953026 15.954225 15.955784 15.952768 15.954145 15.952275 15.955717 15.955960 15.953239 15.954718 15.955993 15.956240 15.954516 2.473570 2.661300 1.807254 1.596531 1.523777 1.560821 1.748317 1.648015 1.605271 1.705081 1.664820 1.589053 1.695100 1.684080 1.430082 1.468382 1.486474 1.731780 1.600784 1.374884 1.043003 1.440306 1.199028 1.338495 1.285193 1.398904 1.371991 1.559026 1.368143 1.142018 1.194801 1.268592 1.293586 1.474074 1.420126 1.237497 1.540521 1.383675 2.202192 1.594552 1.620159 1.508819 1.559002 1.470737 1.325748 1.131883 1.214699 1.704283 1.891067 1.556382 1.616468 1.534050 1.408332 1.513214 1.523779 1.929084 1.937434 1.244093 1.787096 1.467781 1.266505 1.375275 1.629876 1.172112 1.349696 1.494927 1.341763 1.213586 1.204964 1.466844 1.587071 1.223494 1.447236 1.301930 1.517537 1.317844 1.767026 1.447340 1.995003 1.014483 1.160578 1.392695 1.067604 1.493694 1.281564 1.352253 1.607243 1.283862 1.495055 1.357097 1.431319 1.743983 1.639877 1.355118 1.513649 1.503671 1.599059 1.491076 2.016813 1.977136 1.848530 1.744003 1.658696 1.507752 2.059366 2.004379 1.778034 1.763212 1.747865 1.872078 1.641113 1.726191 2.103023 2.220335 2.025391 1.900526 1.802097 2.049226 2.011739 1.850847 1.699610 2.287976 2.074304 2.036649 1.938585 1.939245 2.298555 2.526654 1.964281 2.171196 2.264673 2.137056 2.062136 2.211780 2.395202 2.859154 2.497357 2.678294 2.833356 2.153776 2.362750 2.419294 2.273243 2.540164 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0.04531 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13228 0.85945 0.93683 0.90565 1.17983 0.97389 1.28654 0.38938 0.18727 0.46873 1.13230 0.85945 0.94848 0.89938 1.13323 1.06467 1.25932 0.38298 0.25569 0.48550 1.15979 0.83031 0.89100 0.74477 0.90883 1.16058 0.84410 -0.02725 0.27485 0.20300 1.17437 0.81385 0.75152 0.39586 0.86759 0.92210 0.79909 -0.13694 -0.11653 0.10247 1.17433 0.81372 0.74704 0.51115 0.88986 0.90896 0.81127 -0.08080 -0.16691 0.11560 1.17421 0.81410 0.71668 0.74654 0.88946 0.91395 0.89347 0.16453 0.22820 0.17454 1.17432 0.81379 0.75039 0.46429 0.88548 0.92370 0.80827 -0.16507 -0.16444 0.11979 1.17443 0.81398 0.75651 0.39491 0.79382 0.88563 0.89134 0.12898 -0.13806 -0.20112 1.17425 0.81389 0.74002 0.58140 0.89936 0.92559 0.83038 0.14339 0.14741 0.25965 1.17439 0.81406 0.75803 0.55669 0.88345 0.90600 0.80368 0.23584 0.18264 0.24590 1.17429 0.81401 0.74327 0.58665 0.90453 0.91396 0.82420 0.15705 0.20168 0.22782 1.17440 0.81390 0.76741 0.32626 0.93295 0.75320 0.86074 0.03151 -0.04148 0.17548 1.17439 0.81401 0.76137 0.56253 0.87624 0.92529 0.78697 0.22260 0.19803 0.22284 1.17440 0.81393 0.76899 0.34092 0.78737 0.94669 0.81426 0.06686 -0.00443 0.16512 1.17438 0.81402 0.75100 0.56624 0.80429 0.91545 0.89476 0.17369 0.20896 0.07781 1.17439 0.81406 0.74946 0.55756 0.81119 0.89330 0.91002 0.22127 0.11001 0.21713 1.17442 0.81413 0.75598 0.52785 0.79516 0.89087 0.91592 0.18211 0.00602 0.16195 1.17442 0.81415 0.75481 0.52526 0.79757 0.90982 0.89495 0.18535 0.16975 0.00315 1.17442 0.81417 0.75439 0.53854 0.80585 0.89712 0.90010 0.22189 0.06998 0.07495 1.17436 0.81430 0.74954 0.69125 0.86019 0.82035 0.95100 0.14387 0.14098 0.17920 0.51041 0.26520 0.50918 0.25484 0.51355 0.22107 0.51792 0.23145 0.50948 0.23113 0.51709 0.22464 0.51448 0.23775 0.51659 0.24873 0.51581 0.25623 0.51627 0.25725 0.51576 0.25453 0.47129 0.14556 0.51248 0.24256 0.51128 0.25967 0.50994 0.24764 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.319846 -0.421002 0.010039 0.426629 0.275798 -0.715673 0.389493 0.499584 -0.515338 -0.560683 -0.547461 0.205654 -0.544266 0.125885 -0.380606 -0.458380 -0.224401 -0.229218 -0.251400 -0.525038 0.224390 0.235980 0.265379 0.250635 0.259392 0.258278 0.247776 0.234685 0.227955 0.226477 0.229712 0.383142 0.244959 0.229050 0.242420 0.00000 5.55507450e-01 -2.31543405e+00 1.83568406e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4120 -5.8852 0.4666 6.0702 -120.9102 -114.0644 -114.1276 1.6780 -1.5770 -3.1495 -4.5428 2.3030 2.2398 1.6780 -1.5770 -3.1495 26.7597 -123.5552 19.4110 -9.6300 -8.7078 -1.4177 27.0743 -5.2233 -9.6470 7.0795 -4532.8779 -2960.2869 -702.6637 278.1303 -285.6256 308.1451 -231.4496 -211.3774 -178.6619 -976.2094 -802.2810 -577.0967 -20.4842 -3.3471 105.8859 0 -860.8751251 5.566E-9 4.48E-5 -3.3774664,1.7122073,1.6652591,1.2475386,-1.1724762,-2.3415675 C01 [X(C17H15N1O2)] 0.5555074 -2.3154341 0.1835684 @ 0.000043820 0.000122958 -0.000043807 0.000134229 -0.000082029 0.000066437 -0.000061443 -0.000033361 -0.000057462 0.000010887 -0.000023038 -0.000005288 -0.000037157 0.000110853 -0.000034810 0.000032422 -0.000027243 -0.000062220 0.000057499 -0.000106937 0.000024813 -0.000025974 -0.000037059 0.000087114 -0.000045300 -0.000017428 -0.000023327 0.000034749 0.000003949 0.000031231 -0.000001368 -0.000011673 -0.000011324 0.000001596 -0.000194340 0.000038859 0.000038310 0.000105982 0.000064217 -0.000153558 0.000047862 -0.000066951 0.000004157 0.000032766 0.000002396 -0.000010007 0.000015033 -0.000015884 -0.000003191 0.000023322 -0.000017414 -0.000004770 -0.000008183 0.000006878 0.000010876 -0.000010404 -0.000004071 -0.000029303 -0.000007100 0.000016903 0.000012149 -0.000007355 0.000019672 -0.000017487 0.000031010 0.000004779 0.000026336 0.000018304 0.000009097 -0.000009259 0.000003230 -0.000007117 -0.000003850 0.000011027 0.000000362 -0.000006632 -0.000019128 -0.000012267 -0.000002484 0.000014663 -0.000009203 -0.000003491 -0.000005017 0.000026277 0.000004121 0.000005830 -0.000014252 0.000007366 -0.000009396 0.000009708 0.000008994 -0.000004477 -0.000010815 -0.000033212 0.000059372 -0.000016577 0.000000933 -0.000009608 0.000003316 0.000000080 0.000009730 0.000024942 0.000019964 -0.000002115 -0.000024212 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,15,16,6,11,9,10,13,8,4,7,5,14,12,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:35OON2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s3s4;s7;s1s9;s3s7;s2s11s12;s8;s8;s15;s16;s17s18;s1;s6;s6;s9;s10;s11;s13;s15;s16;s17;s18;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000259213 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:20,19,17,18,15,16,6,11,9,10,13,8,4,7,5,14,12,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:35OON2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s3s4;s7;s1s9;s3s7;s2s11s12;s8;s8;s15;s16;s17s18;s1;s6;s6;s9;s10;s11;s13;s15;s16;s17;s18;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22697.inp" -scrdir="/scratch/" chk=000259213-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259213 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000202 0.000061 0.074394 0.018574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.518435e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1440.0701923588 230 540 230 70 70 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 0 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,15,16,6,11,9,10,13,8,4,7,5,14,12,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:35OON2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s3s4;s7;s1s9;s3s7;s2s11s12;s8;s8;s15;s16;s17s18;s1;s6;s6;s9;s10;s11;s13;s15;s16;s17;s18;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.655689 0.000000 6.512031 6.152527 0.000000 5.024108 5.692941 2.470629 0.000000 3.778629 4.251845 2.874357 1.442248 0.000000 5.408219 6.667174 3.839629 1.522271 2.595163 0.000000 4.219125 3.729680 2.455823 2.477254 1.448787 3.897293 0.000000 5.303304 6.889180 4.869069 2.590809 3.267418 1.532873 4.614967 0.000000 2.496909 3.730373 4.308055 2.531825 1.434656 3.041743 2.481502 3.273991 0.000000 6.211173 6.431983 1.383190 1.402690 2.437891 2.532299 2.778467 3.647082 3.778956 0.000000 3.657414 2.423187 3.754177 3.795283 2.497735 5.091351 1.432160 5.631113 2.860132 4.210320 0.000000 1.405177 2.449405 5.112043 3.786235 2.444706 4.433000 2.823005 4.565887 1.391867 4.880351 2.450743 0.000000 5.653602 4.926091 1.346947 2.800670 2.473145 4.320208 1.434605 5.217115 3.780388 2.329012 2.503178 4.257081 0.000000 2.363612 1.395182 4.899105 4.297873 2.857201 5.307467 2.443892 5.616639 2.473878 5.067530 1.389104 1.443906 3.764497 0.000000 5.671107 6.992004 4.880210 3.064982 3.616582 2.572406 4.717454 1.417749 3.769463 3.849041 5.688218 4.897581 5.204054 5.767587 0.000000 5.449398 7.463910 6.203324 3.811703 4.297009 2.558132 5.716128 1.418488 3.888075 4.961892 6.573780 5.045811 6.477815 6.303436 2.438232 0.000000 6.146332 7.647191 6.200867 4.444499 4.811294 3.871120 5.866438 2.459632 4.694190 5.239026 6.659459 5.629243 6.438703 6.562862 1.412665 2.816973 0.000000 5.945472 8.084693 7.292091 4.992693 5.345738 3.864831 6.700132 2.464339 4.793776 6.107296 7.434366 5.762352 7.510046 7.042367 2.823185 1.413917 2.442534 0.000000 6.279235 8.172703 7.295709 5.253377 5.565458 4.383377 6.769105 2.851047 5.146676 6.227160 7.476103 6.030311 7.497536 7.163313 2.452942 2.449587 1.414763 1.413888 0.000000 1.466932 4.120113 7.220889 5.320410 4.352735 5.284308 5.166795 4.930480 2.919890 6.653850 4.900824 2.458559 6.572282 3.724249 5.449147 4.700717 5.738424 5.035535 5.550478 0.000000 5.187288 6.648219 4.467771 2.164505 2.896517 1.108921 4.238470 2.159720 3.024919 3.244868 5.295100 4.353960 4.817266 5.345756 3.448463 2.630549 4.610532 4.037674 4.851488 4.941927 0.000000 6.510771 7.666306 3.948232 2.139639 3.475762 1.108482 4.613268 2.157543 4.116170 2.566453 5.919733 5.501449 4.731863 6.286907 3.015687 3.100112 4.285601 4.348031 4.831602 6.374477 1.768291 0.000000 2.791512 4.612245 4.962277 2.775822 2.189366 2.690544 3.472219 2.643464 1.092186 4.162380 3.952091 2.164511 4.658405 3.467138 3.390854 2.945192 4.203765 3.856766 4.406740 2.625179 2.516164 3.794941 0.000000 7.170253 7.521400 2.097313 2.170564 3.442228 2.735604 3.874301 3.846574 4.691422 1.096883 5.305623 5.880924 3.295857 6.150266 4.060094 5.123456 5.423223 6.262548 6.392811 7.483227 3.490666 2.300058 4.902883 0.000000 4.512919 2.655820 4.100862 4.675633 3.492978 6.058223 2.200529 6.642626 3.954442 4.845285 1.094375 3.443358 2.755612 2.149400 6.609452 7.637443 7.566733 8.483732 8.455414 5.847967 6.297230 6.811854 5.046354 5.912550 0.000000 6.259887 5.065559 2.082693 3.897994 3.471959 5.416568 2.194688 6.289909 4.670540 3.314203 2.740581 4.910707 1.097641 4.122500 6.190143 7.553912 7.368900 8.550929 8.473803 7.323026 5.895732 5.794192 5.623158 4.173331 2.537122 0.000000 5.928909 6.833913 4.088681 2.768014 3.367331 2.774547 4.210837 2.176209 3.881625 3.224048 5.263372 4.964817 4.469623 5.581837 1.096310 3.432294 2.178118 3.919474 3.444909 5.967661 3.806604 3.100518 3.802369 3.461679 6.077618 5.392349 0.000000 5.563078 7.685848 6.546639 4.103360 4.583391 2.752137 6.032145 2.178973 4.097868 5.278526 6.869380 5.237231 6.822531 6.546028 3.434209 1.098016 3.914959 2.177311 3.441915 4.717535 2.378150 3.240887 3.085835 5.417000 7.948723 7.908364 4.340656 0.000000 6.721563 7.986500 6.530564 5.101483 5.404402 4.746089 6.269969 3.448645 5.383001 5.724722 7.000464 6.193370 6.742958 6.971343 2.175264 3.912941 1.095981 3.437091 2.179476 6.435793 5.576058 5.101605 5.043261 5.904900 7.812919 7.577668 2.503401 5.010930 0.000000 6.395452 8.722470 8.296590 5.934868 6.234872 4.735555 7.613498 3.453787 5.538589 7.091164 8.274375 6.409996 8.488702 7.761693 3.919332 2.178438 3.438238 1.096172 2.180173 5.290196 4.718562 5.192315 4.524689 7.231263 9.341284 9.534534 5.015628 2.503353 4.346373 0.000000 6.936623 8.863601 8.299885 6.320427 6.565286 5.479013 7.718256 3.946750 6.073081 7.272272 8.337653 6.831253 8.466190 7.952730 3.446269 3.444166 2.183044 2.182301 1.095705 6.136033 5.926136 5.903171 5.341514 7.429788 9.292040 9.408268 4.350238 4.348277 2.514222 2.515561 0.000000 2.089514 0.994643 6.852449 6.072153 4.643979 6.859274 4.397292 6.942345 3.824748 6.970946 3.230937 2.436592 5.697322 1.953441 7.106552 7.335426 7.640857 7.857635 8.004443 3.482080 6.751165 7.912565 4.528271 8.038046 3.615859 5.946498 7.095373 7.514322 8.024973 8.392526 8.632293 0.000000 2.054032 4.496232 8.269112 6.417207 5.413987 6.362441 6.131787 5.937753 3.988810 7.743005 5.701684 3.336014 7.555711 4.415094 6.408486 5.581289 6.548386 5.743232 6.235359 1.099341 5.987617 7.444978 3.720077 8.581383 6.563729 8.245465 6.959141 5.564882 7.192177 5.845513 6.679996 3.677218 0.000000 2.125786 4.660715 7.141259 5.110652 4.301489 4.912838 5.255262 4.742827 2.919136 6.467760 5.165113 2.784443 6.608346 4.113857 5.530746 4.400898 5.964442 4.936610 5.702689 1.106204 4.362822 5.958130 2.433368 7.228084 6.155694 7.423966 6.103515 4.174200 6.793698 5.123541 6.381273 4.110205 1.806453 0.000000 2.126639 4.632468 7.076623 5.065720 4.252968 4.900223 5.197180 4.261411 2.886973 6.412675 5.112488 2.756960 6.543002 4.075566 4.626677 3.990284 4.746704 4.131635 4.516506 1.105943 4.726166 5.969907 2.403785 7.176555 6.100357 7.355387 5.227941 4.208497 5.420780 4.439204 5.059766 4.095358 1.808207 1.810384 0.000000 C17H15NO2 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 0 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,15,16,6,11,9,10,13,8,4,7,5,14,12,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:35OON2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s3s4;s7;s1s9;s3s7;s2s11s12;s8;s8;s15;s16;s17s18;s1;s6;s6;s9;s10;s11;s13;s15;s16;s17;s18;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4323830 0.2758168 0.1897574 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 10221 LenP2D= 33363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.63D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.628141904499 -860.698273167683 -0.070131263185 -860.829168336272 -0.130895168588 -860.538401429716 0.290766906556 -860.844388823892 -0.305987394177 -860.874694272787 -0.030305448895 -860.875093141212 -0.000398868425 -860.875119832709 -0.000026691498 -860.875122628481 -0.000002795772 -860.875148380791 -0.000025752310 -860.875148278275 0.000000102516 -860.875148684536 -0.000000406261 -860.875148779145 -0.000000094609 -860.875148801063 -0.000000021918 -860.875148803259 -0.000000002196 -860.875148803272 -0.000000000013 -860.875148803293 -0.000000000021 -860.875148803 17 8.566097210772e+02 -4.884321314238e+03 1.726766251999e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036349. 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= 26565 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= 1.12D-14 1.00D-09 XBig12= 7.04D+02 1.30D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.93D+02 1.76D+00. 105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.86D+00 1.03D-01. 105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 9.64D-04 2.67D-03. 82 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.44D-07 2.56D-05. 13 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.11D-11 3.31D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.56D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 518 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.180 12.341 240.409 15.574 3.776 136.475 382.418 10.133 536.749 54.698 12.517 271.386 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3109.700S 2018-02-21T08:05:57.000+01:00 -18.82186 -18.79548 -13.99068 -9.98360 -9.97762 -9.97013 -9.92985 -9.92866 -9.92387 -9.92340 -9.92317 -9.92149 -9.91827 -9.91506 -9.91401 -9.91229 -9.91186 -9.91182 -9.91154 -9.90750 -1.00124 -0.97014 -0.85723 -0.78986 -0.78357 -0.74022 -0.70925 -0.69672 -0.67979 -0.67287 -0.66228 -0.62464 -0.57771 -0.57281 -0.55482 -0.54897 -0.52891 -0.50508 -0.49646 -0.47427 -0.46522 -0.44420 -0.43379 -0.41897 -0.41534 -0.41261 -0.41173 -0.39961 -0.38632 -0.38270 -0.37781 -0.37301 -0.36613 -0.35822 -0.35238 -0.34285 -0.32901 -0.32161 -0.31112 -0.30941 -0.30740 -0.30531 -0.29998 -0.28238 -0.25292 -0.23238 -0.22380 -0.20810 -0.19504 -0.19439 -0.07643 -0.04991 -0.04429 -0.04205 -0.01368 0.00804 0.04367 0.06761 0.07749 0.08575 0.09025 0.09273 0.10944 0.11437 0.12148 0.12594 0.12926 0.13423 0.14173 0.14474 0.14719 0.15026 0.15425 0.15613 0.16349 0.17330 0.17863 0.18669 0.19101 0.20789 0.21340 0.21914 0.22600 0.23877 0.24033 0.24784 0.25780 0.25897 0.26416 0.26891 0.27212 0.28288 0.28828 0.29485 0.29782 0.30603 0.31043 0.32306 0.33287 0.33868 0.34247 0.34517 0.35734 0.36127 0.36497 0.36566 0.36847 0.37115 0.38143 0.38787 0.39430 0.39798 0.40451 0.41155 0.41621 0.41765 0.42320 0.42569 0.43472 0.43763 0.44362 0.44767 0.46032 0.48225 0.49308 0.50758 0.51557 0.52541 0.53452 0.54529 0.55806 0.56935 0.58223 0.58802 0.59938 0.61868 0.62472 0.63074 0.64312 0.64647 0.66551 0.67863 0.68091 0.68624 0.70276 0.71261 0.72444 0.75483 0.77896 0.78916 0.81190 0.83470 0.85009 0.86057 0.88240 0.89732 0.90931 0.91513 0.93198 0.94426 0.95204 0.97064 0.98669 0.99802 1.00343 1.01269 1.03137 1.04725 1.06469 1.07100 1.08673 1.09558 1.11429 1.13759 1.16249 1.17103 1.19686 1.20097 1.22149 1.24503 1.27253 1.31480 1.33291 1.34805 1.40550 1.43798 1.49985 1.51185 1.73078 1.77567 22.26407 22.35443 22.48443 22.49743 22.53827 22.55211 22.58604 22.59787 22.62894 22.63602 22.67469 22.67875 22.70197 22.73018 22.73910 22.77179 22.79383 31.53682 41.51687 41.53619 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.319774 -0.420961 0.010138 0.426271 0.276055 -0.715523 0.389568 0.499737 -0.515377 -0.560665 -0.547388 0.205452 -0.544310 0.125774 -0.380777 -0.458395 -0.224347 -0.229300 -0.251315 -0.525050 0.224364 0.235960 0.265424 0.250588 0.259379 0.258260 0.247856 0.234638 0.227952 0.226492 0.229659 0.383148 0.244956 0.229073 0.242437 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C C C C C C C C C C -0.319774 -0.037813 0.010138 0.426271 0.276055 -0.255199 0.389568 0.499737 -0.249953 -0.310077 -0.288008 0.205452 -0.286049 0.125774 -0.132921 -0.223757 0.003605 -0.002808 -0.021656 0.191416 0.00000 -1.20062984e+00 -1.99466399e+00 -5.32878769e-01 2.13179655e+02 1.23410792e+01 2.40409002e+02 1.55737030e+01 3.77587218e+00 1.36474821e+02 -7.1032 -1.4372 -0.0005 -0.0003 0.0003 4.2158 24.9943 33.6336 41.5109 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 24.8095 33.6024 41.4703 75.4174 117.4991 132.9978 140.6119 189.1988 198.7465 233.1974 253.3548 273.2866 289.0270 310.8290 362.2964 368.2039 404.6591 431.8607 439.1118 460.0021 469.3110 499.3869 523.3165 565.9395 580.4635 582.1089 617.3854 630.5683 658.6348 699.5980 703.5949 714.5481 750.0397 769.5068 791.4463 803.5560 855.1447 858.0808 859.6137 866.7933 897.8486 912.1547 938.2956 950.7773 976.7146 980.1823 990.1803 997.5857 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