Gaussian 09 GINC-KIMIK2072 CBGUSER 000184143 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 198.15919999999994 0 1 AuxInfo=1/0/N:8,16,14,15,12,13,9,11,10,4,6,7,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,15.2/rA:33NN2NCC3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s1;s4;s7;s2s7;s3s9;s6;s6;s12;s13;s14s15;s4;s1;s8;s8;s8;s9;s9;s10;s11;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14023.inp" -scrdir="/scratch/" chk=000184143.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184143 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 3 4 4 4 4 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 5 7 18 5 10 11 32 33 5 6 8 17 12 13 9 10 19 20 21 11 22 23 24 25 26 14 27 15 28 16 29 16 30 31 1.4107 1.4084 1.0037 1.3546 1.3974 1.492 1.0157 1.0156 1.5008 1.517 1.5325 1.1299 1.4045 1.4017 1.4811 1.3983 1.095 1.0963 1.0993 1.5417 1.113 1.1111 1.0745 1.113 1.1116 1.3966 1.09 1.3984 1.0885 1.3991 1.0892 1.3975 1.0889 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 5 11 11 32 5 5 5 6 6 8 1 1 2 4 4 12 1 1 9 4 4 4 19 19 20 7 7 7 11 11 22 2 2 7 3 3 3 9 9 25 6 6 14 6 6 15 12 12 16 13 13 16 14 14 15 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 18 18 10 32 33 33 6 8 17 8 17 17 2 4 4 12 13 13 9 10 10 19 20 21 20 21 21 11 22 23 22 23 23 7 24 24 9 25 26 25 26 26 14 27 27 15 28 28 16 29 29 16 30 30 15 31 31 106.9979 126.8786 126.0698 106.4949 110.3458 110.8101 106.9837 110.4701 110.0103 106.9336 113.5066 108.4096 107.2346 110.2976 124.064 125.6298 118.7239 121.9 119.3701 122.9578 105.9505 131.0899 112.5025 111.0671 110.4017 107.9402 107.0467 107.6724 110.943 111.4312 109.7469 109.4446 110.2607 104.8497 110.2575 121.0668 128.6753 108.9582 107.9525 113.7641 109.7922 109.7166 106.5801 120.2557 119.9843 119.7594 120.2095 120.2916 119.4945 120.1911 119.8409 119.968 120.2555 119.7847 119.9597 119.7171 120.102 120.1809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 18 18 5 5 18 18 10 10 5 5 32 32 32 33 33 33 6 6 8 8 17 17 5 5 8 8 17 17 5 5 5 6 6 6 17 17 17 4 4 13 13 4 4 12 12 1 1 1 10 10 10 1 1 9 9 7 7 7 22 22 22 23 23 23 6 6 27 27 6 6 28 28 12 12 29 29 13 13 30 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 7 7 7 7 5 5 10 10 11 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 4 2 4 9 10 9 10 1 4 7 24 9 25 26 9 25 26 1 2 1 2 1 2 12 13 12 13 12 13 19 20 21 19 20 21 19 20 21 14 27 14 27 15 28 15 28 11 22 23 11 22 23 2 24 2 24 3 25 26 3 25 26 3 25 26 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 -0.3408 -179.3238 -177.7896 3.2274 179.969 0.4036 -2.5557 177.8789 0.1311 179.0946 0.1324 179.9209 -177.3589 -58.1724 59.8885 64.3329 -176.4806 -58.4197 -39.1646 142.0089 86.9238 -91.9027 -156.9411 24.2324 -87.12 91.9779 148.778 -32.1242 29.7462 -151.1559 -57.645 -178.7674 61.8682 66.7062 -54.4162 -173.7806 -173.5907 65.2868 -54.0775 179.4148 -0.2901 0.2936 -179.4112 -179.4796 1.2868 -0.3874 -179.621 -87.6414 34.577 150.2624 91.8042 -145.9774 -30.292 -0.3377 179.8944 -179.8539 0.3782 172.478 54.4445 -62.3715 49.1104 -68.923 174.261 -65.7258 176.2408 59.4247 -0.0703 179.9353 179.6352 -0.3592 0.2591 -179.6284 179.4988 -0.3888 -0.0614 179.8772 179.933 -0.1284 -0.0328 -179.9713 179.8545 -0.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 184 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43165 LenC2= 7727 LenP2D= 25448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.33D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00095 0.00227 0.00235 0.00254 0.00351 0.01181 0.01538 0.01573 0.01756 0.01923 0.02021 0.02068 0.02088 0.02109 0.02122 0.02123 0.02155 0.02184 0.02210 0.04063 0.04232 0.04579 0.05039 0.05446 0.05462 0.05544 0.05617 0.05663 0.05683 0.06559 0.08718 0.09573 0.12522 0.13063 0.14930 0.15594 0.15717 0.15880 0.15907 0.15985 0.16001 0.16002 0.16021 0.16041 0.16124 0.16231 0.18238 0.18560 0.21165 0.21908 0.22064 0.22397 0.23040 0.23855 0.24228 0.25916 0.26600 0.28030 0.28697 0.29477 0.30996 0.31704 0.32202 0.32317 0.32430 0.32510 0.32961 0.33617 0.33793 0.34168 0.34426 0.34818 0.34917 0.34948 0.35054 0.35320 0.36082 0.36914 0.39671 0.41603 0.41964 0.42341 0.44288 0.44781 0.45054 0.45622 0.46144 0.46342 0.46834 0.48366 0.49412 0.54150 RFO step: Lambda=-6.80020275D-09. 1 2 0.00045046 0.00000014 0.00000011 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.63759 2.65744 1.92790 2.55311 2.65665 2.78705 1.93483 1.93701 2.86590 2.89748 2.93454 2.09955 2.67843 2.68520 2.83932 2.64360 2.08629 2.08671 2.08293 2.93715 2.09254 2.09139 2.05649 2.09227 2.10936 2.67337 2.07388 2.66799 2.07313 2.67050 2.07097 2.67523 2.07132 2.07066 1.89768 2.18367 2.20141 1.84539 2.00312 1.99024 1.95338 1.96319 1.92552 1.87707 1.94965 1.87435 1.86937 1.92265 2.15067 2.20726 2.10541 2.10974 2.06766 2.14859 1.81883 2.31519 1.93236 1.92314 1.91790 1.89419 1.88025 1.91536 1.98346 1.95167 1.88879 1.87652 1.89902 1.85997 1.94022 2.11288 2.23008 1.92109 1.88341 2.00057 1.90494 1.88935 1.86203 2.11112 2.08194 2.09012 2.10780 2.08337 2.09202 2.09548 2.09203 2.09567 2.09860 2.09180 2.09279 2.08570 2.09890 2.09858 0.00438 3.07296 3.11603 -0.09857 3.10501 -0.00418 -0.00627 -3.11546 -0.00257 -3.06821 -0.00014 -3.13933 -2.89452 -0.81733 1.25423 1.10245 -3.10354 -1.03198 0.55520 -2.67164 2.74489 -0.48195 -1.50507 1.55127 -2.20975 0.96159 1.89694 -1.21490 -0.14788 3.02347 -1.15557 3.03201 0.91935 1.04178 -1.05383 3.11670 3.08960 0.99400 -1.11866 -3.10781 0.02987 0.00474 -3.14077 3.10847 -0.03061 -0.00400 3.14011 -1.25323 0.87526 2.91864 1.84566 -2.30904 -0.26566 0.00269 -3.14150 -3.10200 0.03699 3.11135 1.04736 -0.97296 0.94168 -1.12230 3.14056 -1.06627 -3.13026 1.13261 -0.00289 3.13944 -3.14055 0.00178 0.00143 -3.13708 3.14049 0.00198 0.00020 3.14093 3.14106 -0.00140 0.00052 -3.14021 3.13902 -0.00171 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -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 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 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-0.00001 -0.00006 0.00001 -0.00003 2.63764 2.65741 1.92790 2.55309 2.65663 2.78699 1.93481 1.93699 2.86593 2.89751 2.93451 2.09955 2.67846 2.68516 2.83929 2.64361 2.08630 2.08670 2.08294 2.93720 2.09254 2.09140 2.05649 2.09227 2.10935 2.67336 2.07388 2.66802 2.07312 2.67052 2.07097 2.67523 2.07132 2.07066 1.89767 2.18365 2.20142 1.84538 2.00321 1.99028 1.95346 1.96314 1.92547 1.87702 1.94971 1.87436 1.86945 1.92265 2.15061 2.20733 2.10545 2.10970 2.06767 2.14861 1.81882 2.31518 1.93238 1.92318 1.91791 1.89416 1.88023 1.91533 1.98346 1.95167 1.88887 1.87652 1.89898 1.85992 1.94025 2.11287 2.23007 1.92109 1.88341 2.00057 1.90494 1.88934 1.86203 2.11112 2.08192 2.09014 2.10779 2.08334 2.09206 2.09547 2.09205 2.09566 2.09860 2.09180 2.09278 2.08571 2.09891 2.09857 0.00436 3.07304 3.11573 -0.09878 3.10499 -0.00418 -0.00599 -3.11517 -0.00255 -3.06829 -0.00016 -3.13933 -2.89419 -0.81699 1.25457 1.10253 -3.10345 -1.03189 0.55516 -2.67158 2.74486 -0.48188 -1.50506 1.55138 -2.20929 0.96196 1.89745 -1.21449 -0.14750 3.02375 -1.15582 3.03176 0.91911 1.04148 -1.05412 3.11641 3.08940 0.99379 -1.11887 -3.10791 0.02972 0.00473 -3.14083 3.10858 -0.03053 -0.00399 3.14009 -1.25401 0.87449 2.91786 1.84485 -2.30984 -0.26647 0.00271 -3.14151 -3.10196 0.03701 3.11131 1.04732 -0.97299 0.94165 -1.12234 3.14053 -1.06623 -3.13022 1.13265 -0.00290 3.13947 -3.14051 0.00186 0.00142 -3.13711 3.14051 0.00198 0.00022 3.14100 3.14104 -0.00137 0.00050 -3.14027 3.13903 -0.00174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001898 0.000450 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.324962e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 3 4 4 4 4 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 5 7 18 5 10 11 32 33 5 6 8 17 12 13 9 10 19 20 21 11 22 23 24 25 26 14 27 15 28 16 29 16 30 31 1.3958 1.4063 1.0202 1.351 1.4058 1.4748 1.0239 1.025 1.5166 1.5333 1.5529 1.111 1.4174 1.4209 1.5025 1.3989 1.104 1.1042 1.1022 1.5543 1.1073 1.1067 1.0882 1.1072 1.1162 1.4147 1.0974 1.4118 1.0971 1.4132 1.0959 1.4157 1.0961 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 5 11 11 32 5 5 5 6 6 8 1 1 2 4 4 12 1 1 9 4 4 4 19 19 20 7 7 7 11 11 22 2 2 7 3 3 3 9 9 25 6 6 14 6 6 15 12 12 16 13 13 16 14 14 15 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 18 18 10 32 33 33 6 8 17 8 17 17 2 4 4 12 13 13 9 10 10 19 20 21 20 21 21 11 22 23 22 23 23 7 24 24 9 25 26 25 26 26 14 27 27 15 28 28 16 29 29 16 30 30 15 31 31 108.729 125.1149 126.1315 105.733 114.7703 114.0325 111.9207 112.4827 110.3239 107.548 111.7065 107.3924 107.1071 110.1598 123.2242 126.4668 120.6311 120.8794 118.4682 123.1051 104.2112 132.6505 110.7163 110.1879 109.8873 108.5289 107.7302 109.7421 113.6436 111.8226 108.2196 107.5165 108.8059 106.5682 111.1664 121.0591 127.7744 110.0703 107.9115 114.6243 109.1448 108.2517 106.6865 120.9584 119.2863 119.7549 120.768 119.3682 119.8636 120.0623 119.8648 120.0729 120.2407 119.8513 119.9078 119.5019 120.2583 120.2398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 18 18 5 5 18 18 10 10 5 5 32 32 32 33 33 33 6 6 8 8 17 17 5 5 8 8 17 17 5 5 5 6 6 6 17 17 17 4 4 13 13 4 4 12 12 1 1 1 10 10 10 1 1 9 9 7 7 7 22 22 22 23 23 23 6 6 27 27 6 6 28 28 12 12 29 29 13 13 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 7 7 7 7 5 5 10 10 11 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 4 2 4 9 10 9 10 1 4 7 24 9 25 26 9 25 26 1 2 1 2 1 2 12 13 12 13 12 13 19 20 21 19 20 21 19 20 21 14 27 14 27 15 28 15 28 11 22 23 11 22 23 2 24 2 24 3 25 26 3 25 26 3 25 26 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 0.2507 176.0675 178.5355 -5.6476 177.9039 -0.2398 -0.359 -178.5027 -0.1474 -175.7957 -0.0082 -179.8706 -165.8441 -46.8293 71.8622 63.1655 -177.8197 -59.1282 31.8108 -153.0738 157.2708 -27.6138 -86.2341 88.8814 -126.6094 55.0953 108.6869 -69.6085 -8.4728 173.2319 -66.2094 173.7213 52.675 59.6895 -60.3798 178.5739 177.0211 56.9518 -64.0944 -178.0643 1.7117 0.2714 -179.9526 178.102 -1.7537 -0.2295 179.9149 -71.8047 50.1487 167.2258 105.7483 -132.2983 -15.2213 0.1543 -179.9947 -177.7313 2.1196 178.267 60.0092 -55.7465 53.9545 -64.3032 179.9411 -61.0928 -179.3505 64.8938 -0.1654 179.8767 -179.9403 0.1018 0.0817 -179.7412 179.9367 0.1137 0.0116 179.962 179.9693 -0.0803 0.0296 -179.9209 179.8524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15919999999994 AuxInfo=1/0/N:8,16,14,15,12,13,9,11,10,4,6,7,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,15.2/rA:33NN2NCC3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s1;s4;s7;s2s7;s3s9;s6;s6;s12;s13;s14s15;s4;s1;s8;s8;s8;s9;s9;s10;s11;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269548 0.000000 4.593521 5.953225 0.000000 2.571829 2.540843 7.085198 0.000000 1.410724 1.354587 5.827920 1.500796 0.000000 2.961568 3.695030 7.382618 1.516999 2.479130 0.000000 1.408401 2.293637 3.782433 3.714920 2.266142 4.280773 0.000000 3.344429 3.363268 7.379629 1.532539 2.484986 2.550397 4.449915 0.000000 2.539100 3.747740 2.469266 5.068399 3.690080 5.415717 1.481131 5.719909 0.000000 2.240779 1.397360 4.816470 3.666815 2.205084 4.588538 1.398261 4.425039 2.621296 0.000000 3.340730 4.532953 1.491990 5.749010 4.457447 6.226563 2.490545 6.021940 1.541658 3.462459 0.000000 3.773307 4.237556 8.142516 2.514300 3.271241 1.404474 4.908351 3.782927 6.002464 5.109594 7.053908 0.000000 3.370309 4.692446 7.266157 2.552106 3.354259 1.401672 4.770205 2.964689 5.656636 5.387294 6.260584 2.422445 0.000000 4.717156 5.524774 8.738110 3.805824 4.504348 2.428908 5.850972 4.928242 6.735419 6.247922 7.816826 1.396582 2.795652 0.000000 4.403813 5.882000 7.931443 3.831702 4.566413 2.427479 5.737804 4.333748 6.431807 6.478576 7.112564 2.794167 1.398387 2.418449 0.000000 4.986784 6.236511 8.643336 4.324379 5.040466 2.807813 6.220537 5.153903 6.934016 6.857236 7.846610 2.423429 2.424432 1.399065 1.397514 0.000000 3.423946 2.658813 7.943577 1.129890 2.125288 2.158831 4.357439 2.156716 5.789627 3.981119 6.569388 2.621037 3.411164 3.996531 4.553698 4.789915 0.000000 1.003744 3.234598 4.571752 2.888042 2.167301 2.824948 2.157719 3.542955 2.838482 3.213637 3.516860 3.703907 2.827637 4.411215 3.709171 4.417075 3.883591 0.000000 3.150842 3.747702 6.728395 2.198249 2.749959 2.895214 4.274907 1.095023 5.354635 4.530678 5.449142 4.272099 2.845895 5.265777 4.195313 5.238531 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0.05880 0.03937 -0.13057 -0.06251 -0.00187 -0.41885 0.17275 -0.11422 -0.23593 0.08542 -0.28458 0.63704 0.74775 0.85730 -0.09256 0.49328 0.05176 0.08144 0.17444 -0.35390 0.65480 -0.50183 -0.11268 0.05099 0.40674 0.18920 -0.28336 0.17438 0.10994 -0.11425 -0.13356 -0.14901 0.28953 0.35381 1.88181 -0.27725 -0.11903 0.09511 0.09656 -0.00406 -0.20690 0.07779 0.09584 -0.00227 0.08739 0.07823 0.06984 -0.22226 0.02066 0.04620 -0.18240 -0.10231 -0.02247 0.19975 0.11421 -0.49490 -0.16095 0.03493 0.01091 -0.00739 -0.04129 0.00479 -0.00266 0.00020 -0.00525 -0.01427 0.03657 0.02884 -0.03042 -0.00231 0.00383 0.00037 -0.07747 0.01579 0.00285 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 1.15919 0.83103 0.83269 0.74230 0.98983 1.03752 1.08459 0.14981 0.24470 0.38763 1.15982 0.83029 0.88939 0.74793 0.91074 1.05391 0.94317 -0.05295 0.31201 0.28472 1.15943 0.83100 0.84656 0.79147 1.00594 1.09987 0.94528 0.26608 0.44369 0.14898 1.17423 0.81401 0.71624 0.67864 0.86138 0.88560 0.91477 0.07725 0.06409 0.12948 1.17440 0.81408 0.76856 0.30605 0.91085 0.80318 0.83014 -0.11219 0.13633 0.21225 1.17438 0.81392 0.75517 0.39086 0.80121 0.86710 0.92639 0.10992 -0.04525 -0.26913 1.17435 0.81412 0.75632 0.30206 0.79997 0.91137 0.86591 -0.19419 0.00784 0.13062 1.17422 0.81426 0.72650 0.69976 0.93072 0.91200 0.87841 0.23773 0.22032 0.14855 1.17422 0.81419 0.72099 0.66320 0.89960 0.90657 0.88792 0.18581 0.18525 0.11531 1.17431 0.81418 0.75453 0.52254 0.89033 0.86833 0.86668 0.19915 0.17494 0.24020 1.17439 0.81428 0.73513 0.61359 0.87297 0.85355 0.88069 0.17913 0.13535 0.14338 1.17436 0.81401 0.75308 0.54157 0.80781 0.88716 0.93408 0.19094 0.14984 0.17238 1.17433 0.81402 0.74881 0.54032 0.81520 0.88881 0.93652 0.22916 0.08580 0.19284 1.17439 0.81411 0.75645 0.51282 0.80136 0.87928 0.93940 0.18671 0.06226 0.10110 1.17438 0.81410 0.75461 0.51951 0.80073 0.88372 0.93737 0.18012 0.10211 0.08348 1.17438 0.81414 0.75501 0.52415 0.81146 0.89455 0.91661 0.21671 0.16905 -0.02892 0.50159 0.25747 0.49689 0.17837 0.51701 0.28012 0.51384 0.25377 0.51140 0.23955 0.50629 0.26216 0.51018 0.26780 0.52189 0.21095 0.51442 0.27004 0.51511 0.27702 0.51824 0.23263 0.52024 0.23557 0.51917 0.24977 0.51972 0.24994 0.51932 0.24671 0.51179 0.22048 0.51164 0.23060 0.5638 1.8421 -2.1651 2.8981 -79.6443 -103.2859 -93.0801 -2.3374 -4.8152 6.2055 12.3591 -11.2825 -1.0766 -2.3374 -4.8152 6.2055 91.6602 14.1329 -89.9695 -53.0955 13.4080 -38.6909 -17.6603 10.9069 -29.0060 8.9455 -3687.8017 -1271.8936 -827.5651 98.3168 219.3285 59.5999 130.9787 253.0210 92.8073 -914.8511 -747.8108 -381.0779 46.9028 132.1626 18.1242 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 0 198.15919999999994 AuxInfo=1/0/N:8,16,14,15,12,13,9,11,10,4,6,7,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,15.2/rA:33NN2NCC3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s1;s4;s7;s2s7;s3s9;s6;s6;s12;s13;s14s15;s4;s1;s8;s8;s8;s9;s9;s10;s11;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.252390 0.000000 4.598481 6.047893 0.000000 2.562758 2.561435 7.094828 0.000000 1.395754 1.351050 5.854136 1.516570 0.000000 2.963525 3.791683 7.038817 1.533280 2.535618 0.000000 1.406255 2.313796 3.836202 3.731942 2.277313 4.326136 0.000000 3.817930 2.944598 8.199596 1.552894 2.519409 2.554149 4.750155 0.000000 2.557948 3.793165 2.482792 5.091575 3.716502 5.436028 1.502502 6.201013 0.000000 2.213702 1.405841 4.931477 3.680550 2.198129 4.666491 1.398934 4.299308 2.657575 0.000000 3.277511 4.663058 1.474843 5.716226 4.457906 5.738085 2.558595 6.754343 1.554275 3.650814 0.000000 3.918534 4.971562 7.804744 2.564061 3.678152 1.417363 5.323859 3.564296 6.292773 5.803622 6.637500 0.000000 3.276085 4.215823 6.642610 2.570290 3.094340 1.420944 4.484169 3.223458 5.433631 4.908305 5.350461 2.438858 0.000000 4.882652 6.186610 8.183707 3.869753 4.865781 2.464383 6.267656 4.756562 7.041939 6.909114 7.138372 1.414685 2.822658 0.000000 4.379221 5.592658 7.079339 3.870395 4.436396 2.462704 5.567205 4.503230 6.281402 6.171204 5.955216 2.819002 1.411840 2.443675 0.000000 5.078981 6.451124 7.848756 4.384613 5.177200 2.851724 6.376523 5.144329 7.040172 7.071000 6.833226 2.449758 2.451663 1.413165 1.415673 0.000000 3.027880 3.050319 7.600901 1.111035 2.133174 2.145638 4.158578 2.158915 5.471496 4.120582 6.300660 2.597883 3.451312 4.010477 4.607328 4.834898 0.000000 1.020198 3.227203 4.518866 2.848646 2.151068 2.737071 2.170304 4.262594 2.861640 3.206306 3.332093 3.443449 2.996478 4.211766 3.850737 4.388631 3.241464 0.000000 4.011588 3.144436 8.040919 2.200738 2.829451 2.813103 4.848520 1.104015 6.245097 4.388575 6.573479 4.012155 2.962218 5.005468 4.206210 5.088996 3.088373 4.461110 0.000000 4.700254 4.006984 9.137866 2.194164 3.475905 2.810574 5.745906 1.104238 7.171969 5.364972 7.710649 3.455289 3.588266 4.564541 4.663610 5.078390 2.472355 4.996493 1.792486 0.000000 4.102730 2.644368 8.442480 2.188818 2.708193 3.504367 4.783519 1.102239 6.283241 4.048221 7.002757 4.481541 4.210069 5.755290 5.543030 6.205405 2.514702 4.738544 1.781839 1.804588 0.000000 2.843698 4.415766 2.653732 5.345950 4.123181 5.577372 2.172703 6.628245 1.107327 3.424876 2.162863 6.207037 5.719391 6.894784 6.455483 7.011138 5.552523 2.858298 6.803903 7.513424 6.761905 0.000000 3.428500 4.147031 2.730598 5.849240 4.389986 6.373434 2.126532 6.837192 1.106715 2.809965 2.179360 7.273108 6.405903 8.093255 7.319180 8.117393 6.185085 3.886358 6.883834 7.853122 6.761961 1.774798 0.000000 3.279534 2.176990 5.197370 4.662350 3.229650 5.717963 2.237494 5.087698 3.093446 1.088247 4.065250 6.874567 5.912249 7.991330 7.175230 8.126727 5.067026 4.248771 5.123018 6.163356 4.668141 3.940005 2.843221 0.000000 3.025976 4.755431 2.098908 5.297947 4.251698 5.051281 2.810584 6.406833 2.184116 4.018292 1.107182 5.865947 4.556745 6.219068 4.997825 5.829681 5.921675 2.792097 6.208389 7.277055 6.821271 2.513317 3.091066 4.654971 0.000000 3.574743 4.497809 2.189291 5.798776 4.503145 5.911651 2.767295 6.613645 2.179093 3.499533 1.116223 6.980620 5.382485 7.522201 6.062457 7.115451 6.515126 3.833608 6.283573 7.619203 6.812756 3.079366 2.527709 3.762619 1.783683 0.000000 4.264685 5.146878 8.333619 2.759499 3.931169 2.176032 5.625010 3.750876 6.632208 6.025110 7.192405 1.097449 3.434055 2.178705 3.916448 3.442158 2.328976 3.875119 4.448718 3.525365 4.501219 6.452221 7.548154 7.067908 6.511807 7.597608 0.000000 3.155307 3.758903 6.289242 2.769584 2.900662 2.179815 4.120236 3.154636 5.103589 4.384884 4.925454 3.433656 1.097053 3.919708 2.176991 3.444230 3.822585 3.144551 2.599566 3.754596 4.007743 5.592078 5.987679 5.296118 4.255362 4.748515 4.341133 0.000000 5.761332 7.104906 8.951733 4.741591 5.779859 3.453150 7.140478 5.624145 7.851295 7.820668 7.994385 2.178616 3.918550 1.095908 3.439101 2.179487 4.685195 5.041049 5.970174 5.308634 6.583683 7.586574 8.902496 8.906420 7.065765 8.461151 2.505053 5.015602 0.000000 4.993692 6.170822 7.085546 4.744982 5.131949 3.452743 6.024163 5.241929 6.608655 6.636812 6.033419 3.915086 2.176065 3.437760 1.096094 2.180123 5.579115 4.501873 4.750020 5.460724 6.253558 6.868780 7.622246 7.574271 5.059312 6.030378 5.012534 2.503686 4.346565 0.000000 6.055281 7.510726 8.401192 5.480301 6.241815 3.947468 7.309388 6.200408 7.848194 8.073094 7.504777 3.444238 3.444966 2.181340 2.183401 1.095746 5.909049 5.302520 6.093002 6.081226 7.273469 7.773999 8.941130 9.120806 6.448025 7.809626 4.348638 4.349363 2.514474 2.514035 0.000000 5.249832 6.779697 1.023870 7.647977 6.499577 7.419765 4.642855 8.731194 3.401110 5.745436 2.118687 8.153639 6.861241 8.373719 7.116680 7.887964 8.221041 5.055516 8.487419 9.636164 9.063800 3.550148 3.727048 6.046921 2.381395 2.630279 8.773587 6.513472 9.130654 6.984380 8.325712 0.000000 5.165768 6.345034 1.025023 7.690785 6.348768 7.793444 4.177508 8.733710 2.767252 5.095157 2.111200 8.612806 7.452352 9.082217 7.985515 8.792966 8.168129 5.235954 8.584392 9.719506 8.863073 3.020861 2.586958 5.151071 2.990455 2.547240 9.086909 7.026969 9.860623 8.000012 9.382521 1.697815 0.000000 0.7130060 0.3146587 0.2399524 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43165 LenC2= 7747 LenP2D= 25486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.01D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -668.632268869066 -668.709286008760 -0.077017139694 -668.873098274548 -0.163812265788 -668.495437606112 0.377660668436 -668.878305727035 -0.382868120923 -668.921323821776 -0.043018094741 -668.921377555960 -0.000053734185 -668.921389666841 -0.000012110880 -668.921392185392 -0.000002518552 -668.921393043735 -0.000000858342 -668.921393271699 -0.000000227965 -668.921393234226 0.000000037473 -668.921393378193 -0.000000143967 -668.921393382155 -0.000000003962 -668.921393382291 -0.000000000136 -668.921393382362 -0.000000000071 -668.921393382342 0.000000000020 -668.921393382 17 6.659641973730e+02 -3.626717935067e+03 1.255926585823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.21821025e-01 7.24739316e-01 -8.51819272e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009601354 -0.025275514 0.017820874 -0.010204270 -0.001829628 -0.001349032 -0.007895930 -0.007871379 -0.000454079 -0.002984143 -0.010067279 0.010198469 0.012536968 0.002688805 0.004720873 0.002245910 -0.009289174 0.002994553 -0.003834771 -0.001955189 0.006802139 -0.001928892 -0.009103127 -0.003927280 0.003456663 0.008376753 0.000183380 -0.011247526 0.007531351 -0.008158750 0.001737980 0.010201416 -0.006845612 0.000483600 -0.001069449 0.004942559 0.002162549 -0.000921088 -0.005879533 -0.002577629 0.003618942 0.009939489 -0.002019831 0.006010891 -0.008839743 -0.005513855 0.009197624 0.000175545 0.006728366 0.008280556 -0.010043479 -0.007258292 0.010838275 -0.006656567 0.002504844 0.003261407 -0.005138280 -0.006103142 -0.000657778 -0.000686291 0.002441310 -0.001876008 0.001045303 0.001515217 -0.003389822 -0.003600856 -0.000438093 -0.002356123 -0.002722574 0.008339442 -0.002493520 0.004137698 0.002345938 0.001418302 0.003557027 -0.000151611 -0.002040246 0.002159425 0.001343791 -0.003058891 0.002941455 0.000336907 -0.002265860 -0.004439324 -0.001588431 0.001737506 0.004019700 -0.001257009 0.002595986 -0.004053571 -0.002887541 0.004379895 0.000172058 0.001948950 0.000774571 -0.014370518 0.008161180 0.004607794 0.011354943 0.025275514 0.006422557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.929497947021 -668.929525505376 -0.000027558354 -668.929525475642 0.000000029734 -668.929525580461 -0.000000104819 -668.929525606406 -0.000000025945 -668.929525608952 -0.000000002546 -668.929525609090 -0.000000000139 -668.929525609120 -0.000000000030 -668.929525609134 -0.000000000013 -668.929525609 9 6.655007752530e+02 -3.617673430738e+03 1.251709388207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 402653184 MDV= 223621263 LenX= 223621263 LenY= 223583186 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.040986 -13.975116 -13.971544 -9.947573 -9.930369 -9.926018 -9.919939 -9.919789 -9.911909 -9.911825 -9.910987 -9.910060 -9.908731 -9.905458 -9.900681 -9.877196 -0.922514 -0.801791 -0.786575 -0.784552 -0.732394 -0.697951 -0.678873 -0.661389 -0.630020 -0.577437 -0.558382 -0.551162 -0.544393 -0.529433 -0.508677 -0.472470 -0.454422 -0.442880 -0.421827 -0.417554 -0.404162 -0.393446 -0.385904 -0.376582 -0.370963 -0.367971 -0.363163 -0.352231 -0.340690 -0.329359 -0.325503 -0.313924 -0.311962 -0.306016 -0.294833 -0.292543 -0.237651 -0.230992 -0.225903 -0.201959 -0.185943 -0.177318 -0.044869 -0.042101 -0.006452 0.028503 0.060183 0.061013 0.087244 0.093196 0.098033 0.111388 0.113154 0.119057 0.126687 0.130373 0.133955 0.135225 0.146684 0.154056 0.158818 0.165883 0.173104 0.175843 0.185477 0.189204 0.190773 0.196419 0.202400 0.207172 0.214955 0.223742 0.231432 0.237764 0.258381 0.263790 0.265382 0.272779 0.275793 0.281831 0.290068 0.300114 0.306428 0.311978 0.323826 0.337069 0.343645 0.350687 0.353276 0.362956 0.367190 0.376951 0.382188 0.387965 0.397489 0.404561 0.408402 0.414800 0.417915 0.427893 0.437605 0.441709 0.455972 0.456973 0.474591 0.482733 0.488690 0.499802 0.506794 0.519962 0.528419 0.542317 0.555355 0.574647 0.594299 0.604144 0.608541 0.620631 0.638068 0.646081 0.662409 0.669010 0.699863 0.710435 0.732804 0.751076 0.781646 0.821640 0.846183 0.859169 0.900737 0.904458 0.909545 0.917850 0.935061 0.942760 0.949270 0.955206 0.975479 0.988276 1.025315 1.035959 1.060949 1.072502 1.083200 1.106092 1.115535 1.127675 1.133604 1.149526 1.168507 1.186165 1.206920 1.248412 1.290906 1.317923 1.331318 1.395305 1.429101 1.456085 1.504797 1.564826 22.316910 22.432375 22.507786 22.543730 22.554692 22.566298 22.616087 22.646742 22.650229 22.677536 22.683446 22.706699 22.773554 31.456765 31.487285 31.590158 22.043992 22.050168 22.047092 15.955295 15.956273 15.960453 15.957238 15.955204 15.956010 15.955611 15.956304 15.954978 15.954589 15.956729 15.954668 15.956769 1.791564 1.768538 1.996195 1.542622 1.483871 1.584659 1.603050 1.593165 1.652014 1.471329 1.517243 1.436224 1.586149 1.477083 1.509021 1.106095 1.207376 1.223500 1.225593 1.270817 1.390670 1.238705 1.247813 1.202245 1.288412 1.223920 1.254457 1.377819 1.396044 1.206712 1.140257 1.197077 1.233928 1.187982 1.297984 1.409374 1.535012 1.198872 1.225000 1.900457 1.382922 1.597241 1.388539 1.420259 1.807882 1.731134 1.267107 1.190758 1.625092 1.105006 1.118152 1.179156 1.141904 1.132942 1.137467 1.143092 1.230491 1.253765 1.261155 1.307673 1.256369 1.313816 1.256829 1.399549 1.310461 1.392073 1.435992 1.135882 1.273955 1.633839 1.252605 1.274876 1.207615 1.510393 1.479762 1.573743 1.379941 1.328738 1.194537 1.414620 1.414795 1.249963 1.447025 1.406769 1.527788 1.434943 1.947920 1.789387 1.835372 1.643451 1.541664 1.903242 1.613864 1.901615 1.909604 1.894011 1.894683 1.967160 1.875597 2.258422 2.226424 2.236838 2.343765 2.251742 2.076617 1.777798 2.238559 2.017586 2.317053 1.877579 2.596126 1.956733 2.395637 2.108633 2.149223 1.978529 2.087412 3.171899 2.688091 2.146116 2.035640 2.183849 2.333520 2.168642 2.409238 2.295847 2.446231 2.563378 2.805434 2.849878 2.763895 2.860856 2.706704 2.905618 3.057580 3.118683 2.881816 3.010021 2.694710 2.823996 2.940019 3.006743 2.848902 2.708214 2.733561 2.852559 2.714708 2.623567 2.737682 2.614770 2.583739 2.707724 2.640668 2.741961 2.802883 3.039823 2.766888 3.734700 2.934408 2.908637 2.999979 4.141131 57.408543 57.408903 57.410295 57.407306 57.405268 57.399864 57.396207 57.396211 57.393168 57.394670 57.388483 57.388012 57.382499 80.073651 80.072378 80.070899 6.655007752530D+02 PT7886.200S 2017-10-14T10:21:25.000+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 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.459293 -0.079026 -0.538291 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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 1.15919 0.83102 0.83184 0.75285 0.99173 1.00404 1.11605 0.13647 0.19411 0.43988 1.15982 0.83028 0.88810 0.75836 0.91845 1.11121 0.87662 -0.03543 0.28847 0.28475 1.15929 0.83124 0.83136 0.76074 0.91973 0.98314 1.17711 0.16169 0.23840 0.50641 1.17426 0.81400 0.71817 0.66605 0.85094 0.87427 0.92196 0.07995 0.02480 0.17246 1.17438 0.81413 0.76729 0.33634 0.90416 0.80076 0.84397 -0.08832 0.10720 0.21685 1.17442 0.81395 0.75408 0.40897 0.80780 0.85917 0.90713 0.10411 -0.03585 -0.24935 1.17437 0.81414 0.75631 0.31597 0.80367 0.92002 0.84588 -0.18262 -0.07247 0.20133 1.17425 0.81432 0.72675 0.70426 0.91054 0.88077 0.91219 0.20327 0.16767 0.20769 1.17425 0.81418 0.72206 0.66026 0.89267 0.89787 0.89231 0.19028 0.15473 0.13945 1.17434 0.81418 0.75327 0.53536 0.87192 0.90155 0.84001 0.18273 0.16522 0.27088 1.17438 0.81432 0.73385 0.60627 0.85059 0.86489 0.89298 0.12645 0.14269 0.16891 1.17440 0.81405 0.75179 0.55686 0.81014 0.87576 0.92441 0.19195 0.13362 0.21420 1.17438 0.81402 0.75082 0.54999 0.81947 0.87929 0.91572 0.21651 0.12765 0.13419 1.17442 0.81414 0.75523 0.52496 0.81019 0.87406 0.91824 0.20722 0.10255 0.04320 1.17442 0.81414 0.75500 0.52897 0.80360 0.87200 0.92781 0.15219 0.07075 0.13685 1.17442 0.81417 0.75471 0.53824 0.81189 0.88694 0.90354 0.19901 0.16839 -0.00465 0.51252 0.25924 0.48922 0.19204 0.51084 0.27067 0.51128 0.27620 0.50758 0.23684 0.50855 0.25860 0.51189 0.27171 0.51625 0.22479 0.51693 0.28144 0.51349 0.28160 0.51593 0.24749 0.51468 0.23576 0.51602 0.25646 0.51603 0.25744 0.51574 0.25443 0.50266 0.21871 0.50278 0.23227 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.457168 -0.080628 -0.569110 -0.296862 0.123242 0.455570 0.423394 -0.701703 -0.538064 -0.509455 -0.375323 -0.447180 -0.382029 -0.224203 -0.235726 -0.246666 0.228242 0.318741 0.218489 0.212518 0.255585 0.232848 0.216400 0.258956 0.201629 0.204910 0.236574 0.249560 0.227519 0.226529 0.229822 0.278633 0.264954 0.00000 8.92447106e-02 1.37091256e+00 -3.33657771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2268 3.4845 -0.8481 3.5934 -86.0347 -103.3518 -89.2603 -0.4317 -9.3612 -3.2588 6.8476 -10.4695 3.6219 -0.4317 -9.3612 -3.2588 26.1505 58.8364 -50.9208 -42.5651 16.6163 -45.3076 -21.1567 20.6472 -32.9976 -12.3497 -3710.7865 -1761.6611 -545.0808 -2.1955 44.6501 46.9200 111.6492 227.9577 130.2723 -897.0716 -699.9350 -347.3720 -19.3098 24.1881 53.5782 0 -668.9295256 4.171E-9 8.8E-6 5.0909913,-7.7838199,2.6928287,-0.3209865,-6.9598385,-2.4228386 C01 [X(C13H17N3)] 0.0892447 1.3709126 -0.3336578 @ 0.000022482 0.000012833 0.000014488 0.000002546 0.000015753 -0.000001015 -0.000007691 -0.000011289 -0.000010321 -0.000021967 -0.000007784 -0.000003226 0.000004901 -0.000044498 -0.000000600 -0.000000563 0.000009600 -0.000009156 -0.000006256 0.000012684 -0.000001752 0.000012358 0.000015851 0.000006861 -0.000010994 -0.000017880 0.000012274 -0.000014118 -0.000000678 0.000004030 0.000017823 0.000011225 -0.000001590 -0.000005535 0.000016069 0.000003796 0.000008601 -0.000012774 0.000000470 -0.000000328 -0.000004307 0.000002332 -0.000003918 0.000009190 -0.000001487 -0.000000444 0.000001305 -0.000010917 0.000002609 0.000005335 -0.000002381 -0.000005049 0.000001986 -0.000009398 -0.000003155 -0.000000843 -0.000006859 -0.000002036 -0.000003291 -0.000003822 -0.000004063 -0.000003081 -0.000002612 0.000001666 -0.000001955 0.000003482 0.000005385 0.000002994 0.000005795 -0.000000422 -0.000001768 0.000002314 0.000001790 -0.000000874 0.000001792 0.000002090 -0.000001816 0.000002515 -0.000003887 -0.000002244 -0.000004262 0.000001482 -0.000003580 0.000003030 -0.000000833 0.000003917 -0.000004824 0.000002622 0.000001872 -0.000003522 0.000003638 0.000003303 -0.000005263 0.000003800 -0.000002920 0.000010885 -0.000002534 -0.000002334 0.000008944 198.15919999999994 AuxInfo=1/0/N:8,16,14,15,12,13,9,11,10,4,6,7,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,15.2/rA:33NN2NCC3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s1;s4;s7;s2s7;s3s9;s6;s6;s12;s13;s14s15;s4;s1;s8;s8;s8;s9;s9;s10;s11;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000184143 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:8,16,14,15,12,13,9,11,10,4,6,7,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,15.2/rA:33NN2NCC3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s1;s4;s7;s2s7;s3s9;s6;s6;s12;s13;s14s15;s4;s1;s8;s8;s8;s9;s9;s10;s11;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15525.inp" -scrdir="/scratch/" chk=000184143-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 000184143 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000039 0.093669 0.030088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.163005e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1031.5337279582 194 452 194 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:8,16,14,15,12,13,9,11,10,4,6,7,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,15.2/rA:33NN2NCC3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s1;s4;s7;s2s7;s3s9;s6;s6;s12;s13;s14s15;s4;s1;s8;s8;s8;s9;s9;s10;s11;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.252390 0.000000 4.598481 6.047894 0.000000 2.562759 2.561435 7.094828 0.000000 1.395754 1.351049 5.854136 1.516571 0.000000 2.963525 3.791683 7.038817 1.533280 2.535618 0.000000 1.406254 2.313796 3.836202 3.731942 2.277313 4.326136 0.000000 3.817930 2.944597 8.199597 1.552894 2.519410 2.554150 4.750155 0.000000 2.557947 3.793165 2.482792 5.091575 3.716501 5.436028 1.502502 6.201012 0.000000 2.213701 1.405841 4.931477 3.680550 2.198128 4.666490 1.398933 4.299308 2.657575 0.000000 3.277510 4.663058 1.474844 5.716227 4.457906 5.738085 2.558596 6.754343 1.554276 3.650813 0.000000 3.918535 4.971561 7.804744 2.564060 3.678153 1.417362 5.323859 3.564295 6.292773 5.803622 6.637499 0.000000 3.276085 4.215823 6.642611 2.570291 3.094341 1.420945 4.484170 3.223459 5.433632 4.908305 5.350461 2.438858 0.000000 4.882653 6.186610 8.183707 3.869753 4.865782 2.464383 6.267656 4.756563 7.041938 6.909114 7.138371 1.414685 2.822658 0.000000 4.379221 5.592658 7.079339 3.870395 4.436397 2.462705 5.567205 4.503231 6.281402 6.171204 5.955215 2.819002 1.411840 2.443675 0.000000 5.078981 6.451124 7.848756 4.384613 5.177200 2.851723 6.376523 5.144329 7.040171 7.070999 6.833225 2.449758 2.451662 1.413165 1.415673 0.000000 3.027881 3.050319 7.600901 1.111034 2.133175 2.145638 4.158578 2.158915 5.471496 4.120583 6.300660 2.597883 3.451312 4.010477 4.607328 4.834898 0.000000 1.020199 3.227203 4.518867 2.848647 2.151068 2.737070 2.170305 4.262594 2.861640 3.206306 3.332093 3.443449 2.996478 4.211765 3.850736 4.388630 3.241464 0.000000 4.011588 3.144436 8.040920 2.200738 2.829451 2.813103 4.848519 1.104015 6.245097 4.388574 6.573479 4.012155 2.962218 5.005468 4.206211 5.088997 3.088373 4.461110 0.000000 4.700254 4.006984 9.137866 2.194163 3.475905 2.810575 5.745905 1.104238 7.171968 5.364972 7.710649 3.455289 3.588265 4.564542 4.663610 5.078390 2.472354 4.996493 1.792487 0.000000 4.102730 2.644368 8.442481 2.188818 2.708194 3.504367 4.783519 1.102239 6.283241 4.048222 7.002758 4.481541 4.210069 5.755291 5.543030 6.205405 2.514702 4.738545 1.781839 1.804587 0.000000 2.843698 4.415766 2.653732 5.345950 4.123180 5.577371 2.172703 6.628245 1.107327 3.424876 2.162863 6.207037 5.719391 6.894783 6.455483 7.011138 5.552523 2.858298 6.803902 7.513423 6.761905 0.000000 3.428499 4.147031 2.730598 5.849240 4.389986 6.373433 2.126532 6.837192 1.106715 2.809965 2.179360 7.273108 6.405903 8.093254 7.319179 8.117393 6.185085 3.886358 6.883834 7.853121 6.761961 1.774798 0.000000 3.279534 2.176991 5.197370 4.662351 3.229650 5.717963 2.237495 5.087698 3.093447 1.088248 4.065251 6.874567 5.912249 7.991330 7.175230 8.126728 5.067027 4.248772 5.123018 6.163357 4.668142 3.940005 2.843222 0.000000 3.025977 4.755432 2.098908 5.297948 4.251698 5.051281 2.810585 6.406834 2.184117 4.018292 1.107182 5.865947 4.556745 6.219068 4.997825 5.829680 5.921676 2.792097 6.208389 7.277055 6.821272 2.513318 3.091066 4.654972 0.000000 3.574743 4.497810 2.189291 5.798777 4.503144 5.911651 2.767296 6.613645 2.179094 3.499533 1.116223 6.980621 5.382485 7.522201 6.062457 7.115451 6.515126 3.833609 6.283573 7.619203 6.812756 3.079366 2.527709 3.762619 1.783684 0.000000 4.264685 5.146877 8.333619 2.759498 3.931169 2.176032 5.625010 3.750875 6.632208 6.025110 7.192405 1.097449 3.434055 2.178706 3.916448 3.442158 2.328975 3.875119 4.448718 3.525364 4.501219 6.452221 7.548153 7.067908 6.511807 7.597608 0.000000 3.155308 3.758904 6.289243 2.769584 2.900662 2.179815 4.120236 3.154637 5.103589 4.384884 4.925454 3.433656 1.097052 3.919707 2.176991 3.444229 3.822585 3.144551 2.599566 3.754596 4.007743 5.592077 5.987679 5.296119 4.255362 4.748516 4.341132 0.000000 5.761333 7.104906 8.951734 4.741591 5.779860 3.453150 7.140478 5.624145 7.851295 7.820668 7.994385 2.178617 3.918551 1.095908 3.439102 2.179488 4.685194 5.041049 5.970175 5.308634 6.583683 7.586574 8.902496 8.906421 7.065765 8.461152 2.505054 5.015602 0.000000 4.993692 6.170821 7.085546 4.744981 5.131948 3.452743 6.024162 5.241929 6.608655 6.636811 6.033418 3.915086 2.176065 3.437760 1.096093 2.180123 5.579114 4.501872 4.750020 5.460724 6.253557 6.868779 7.622246 7.574271 5.059312 6.030377 5.012533 2.503685 4.346565 0.000000 6.055281 7.510726 8.401192 5.480301 6.241815 3.947468 7.309388 6.200408 7.848194 8.073094 7.504777 3.444238 3.444966 2.181339 2.183401 1.095746 5.909049 5.302520 6.093002 6.081226 7.273469 7.773999 8.941130 9.120807 6.448025 7.809626 4.348638 4.349362 2.514474 2.514035 0.000000 5.249832 6.779697 1.023869 7.647977 6.499577 7.419765 4.642856 8.731194 3.401110 5.745436 2.118687 8.153639 6.861241 8.373719 7.116680 7.887964 8.221041 5.055516 8.487419 9.636164 9.063800 3.550148 3.727048 6.046921 2.381394 2.630279 8.773587 6.513472 9.130654 6.984380 8.325713 0.000000 5.165768 6.345035 1.025022 7.690786 6.348769 7.793444 4.177509 8.733711 2.767253 5.095157 2.111201 8.612806 7.452353 9.082217 7.985514 8.792966 8.168130 5.235954 8.584393 9.719507 8.863074 3.020862 2.586959 5.151072 2.990455 2.547241 9.086909 7.026970 9.860624 8.000012 9.382521 1.697815 0.000000 C13H17N3 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 0 198.15919999999994 AuxInfo=1/0/N:8,16,14,15,12,13,9,11,10,4,6,7,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,15.2/rA:33NN2NCC3C3C3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s1;s4;s7;s2s7;s3s9;s6;s6;s12;s13;s14s15;s4;s1;s8;s8;s8;s9;s9;s10;s11;s11;s12;s13;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7130059 0.3146587 0.2399524 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= 8515 NPrTT= 43165 LenC2= 7747 LenP2D= 25486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.01D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -668.651838481037 -668.720813641905 -0.068975160868 -668.880101929459 -0.159288287554 -668.499490376803 0.380611552656 -668.886500904698 -0.387010527895 -668.929537487437 -0.043036582739 -668.929603897811 -0.000066410374 -668.929619804305 -0.000015906494 -668.929622594985 -0.000002790680 -668.929537703742 0.000084891243 -668.929538038139 -0.000000334398 -668.929537967023 0.000000071117 -668.929538219314 -0.000000252292 -668.929538224030 -0.000000004716 -668.929538224336 -0.000000000307 -668.929538224452 -0.000000000116 -668.929538224448 0.000000000004 -668.929538224 17 6.655006647590e+02 -3.617673152227e+03 1.251709221286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 402653184 MDV= 223620939 LenX= 223620939 LenY= 223582862 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615095. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.89D-15 1.00D-09 XBig12= 2.58D+02 7.15D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.89D-15 1.00D-09 XBig12= 7.85D+01 1.68D+00. 99 vectors produced by pass 2 Test12= 7.89D-15 1.00D-09 XBig12= 2.25D-01 4.71D-02. 99 vectors produced by pass 3 Test12= 7.89D-15 1.00D-09 XBig12= 6.01D-05 6.70D-04. 59 vectors produced by pass 4 Test12= 7.89D-15 1.00D-09 XBig12= 9.79D-09 8.64D-06. 3 vectors produced by pass 5 Test12= 7.89D-15 1.00D-09 XBig12= 4.46D-13 5.03D-08. 3 vectors produced by pass 6 Test12= 7.89D-15 1.00D-09 XBig12= 2.90D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 461 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.120 13.549 168.008 12.087 -0.133 119.181 267.965 35.182 307.615 38.238 2.254 230.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1872.100S 2017-10-14T10:29:21.000+02:00 -14.04099 -13.97512 -13.97155 -9.94759 -9.93038 -9.92602 -9.91995 -9.91979 -9.91191 -9.91182 -9.91099 -9.91006 -9.90873 -9.90546 -9.90069 -9.87720 -0.92252 -0.80179 -0.78658 -0.78455 -0.73240 -0.69795 -0.67887 -0.66139 -0.63002 -0.57744 -0.55838 -0.55116 -0.54440 -0.52943 -0.50868 -0.47247 -0.45442 -0.44288 -0.42183 -0.41755 -0.40416 -0.39345 -0.38591 -0.37658 -0.37096 -0.36798 -0.36317 -0.35223 -0.34069 -0.32936 -0.32550 -0.31393 -0.31196 -0.30602 -0.29483 -0.29254 -0.23765 -0.23099 -0.22590 -0.20196 -0.18594 -0.17732 -0.04487 -0.04210 -0.00646 0.02849 0.06018 0.06101 0.08724 0.09320 0.09802 0.11138 0.11315 0.11903 0.12668 0.13034 0.13395 0.13521 0.14668 0.15406 0.15882 0.16587 0.17311 0.17584 0.18547 0.18917 0.19077 0.19641 0.20239 0.20717 0.21493 0.22374 0.23143 0.23776 0.25836 0.26378 0.26538 0.27277 0.27578 0.28182 0.29005 0.30009 0.30641 0.31197 0.32378 0.33708 0.34363 0.35068 0.35327 0.36295 0.36721 0.37692 0.38215 0.38795 0.39746 0.40456 0.40837 0.41478 0.41792 0.42782 0.43759 0.44169 0.45596 0.45696 0.47457 0.48272 0.48867 0.49979 0.50678 0.51994 0.52841 0.54231 0.55534 0.57464 0.59429 0.60416 0.60855 0.62063 0.63806 0.64609 0.66244 0.66900 0.69989 0.71041 0.73279 0.75105 0.78164 0.82162 0.84618 0.85917 0.90076 0.90446 0.90956 0.91784 0.93506 0.94276 0.94926 0.95519 0.97548 0.98826 1.02532 1.03597 1.06093 1.07250 1.08319 1.10609 1.11552 1.12767 1.13359 1.14952 1.16851 1.18616 1.20692 1.24842 1.29089 1.31791 1.33133 1.39522 1.42908 1.45610 1.50482 1.56481 22.31691 22.43237 22.50778 22.54373 22.55469 22.56629 22.61609 22.64674 22.65022 22.67753 22.68344 22.70669 22.77355 31.45677 31.48728 31.59015 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.456980 -0.080536 -0.569121 -0.296745 0.122955 0.455275 0.423309 -0.701679 -0.538029 -0.509506 -0.375251 -0.447132 -0.381809 -0.224213 -0.235750 -0.246612 0.228235 0.318740 0.218495 0.212519 0.255575 0.232837 0.216403 0.258989 0.201624 0.204890 0.236558 0.249526 0.227522 0.226533 0.229795 0.278631 0.264953 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 N N N C C C C C C C C C C C C C -0.138240 -0.080536 -0.025537 -0.068509 0.122955 0.455275 0.423309 -0.015089 -0.088789 -0.250516 0.031263 -0.210574 -0.132283 0.003309 -0.009217 -0.016818 0.00000 1.26065041e-01 -1.40805606e+00 -1.19145032e-02 1.74119554e+02 1.35493566e+01 1.68007900e+02 1.20865339e+01 -1.33499445e-01 1.19180752e+02 -12.2942 0.0000 0.0006 0.0009 1.8231 7.2750 15.4633 28.2732 37.1703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6811 28.1857 37.1339 58.5992 80.5068 95.2614 152.0986 172.1333 206.8572 214.6958 245.8102 264.6966 287.1882 336.3010 341.1840 388.3174 405.3258 447.3917 540.7034 587.7998 595.0600 612.4334 637.2436 659.4199 674.5879 707.8233 736.0298 748.1683 774.6237 783.2105 790.5935 829.1052 858.1806 922.8904 936.0039 943.4627 979.1331 988.7107 995.9174 999.2956 1012.3372 1024.0590 1027.2391 1062.1642 1063.5186 1089.9705 1093.6406 1113.1037 1144.1584 1172.2441 1188.5061 1199.0176 1211.8014 1230.9133 1242.5886 1275.7897 1280.4515 1293.9698 1310.0067 1338.2201 1362.4929 1371.4491 1377.7308 1382.1377 1387.3037 1442.0816 1462.6452 1463.5458 1470.6998 1481.9340 1490.3949 1494.6825 1568.5557 1592.0335 1611.7793 1641.8119 2895.1423 2952.2293 2987.7258 2994.2481 3011.3306 3050.3121 3092.4581 3108.8234 3116.1156 3119.6219 3133.7142 3144.4045 3162.7591 3221.6418 3460.1542 3572.7287 3586.9954 2.8294 4.4799 3.5386 3.3255 2.6284 4.1903 3.3918 3.2911 1.2678 1.1604 2.4270 2.9147 3.9763 3.4278 3.7265 4.6171 2.8281 3.7735 3.0655 4.7183 1.3201 5.6623 4.3950 3.6728 1.1590 1.7904 3.4733 3.1705 2.2638 1.1968 2.9619 1.4232 1.2445 1.4338 1.9026 3.8129 1.3879 4.5896 1.3862 2.1813 3.4700 2.1241 2.1226 2.0789 1.7195 2.4210 1.8840 1.5145 2.7186 1.0550 1.1179 1.7060 1.7704 1.3869 1.8371 1.7360 1.2746 1.3297 1.4547 1.3337 3.9056 3.1656 1.4248 2.9883 1.5207 2.1441 1.1353 1.1191 1.2529 2.3153 1.0879 2.4479 4.7349 6.0149 6.0767 1.0942 1.0704 1.0824 1.0601 1.0347 1.0900 1.1021 1.1007 1.1005 1.0869 1.0866 1.0910 1.0959 1.1014 1.0985 1.0450 1.0811 1.0976 0.0001 0.0021 0.0029 0.0067 0.0100 0.0224 0.0462 0.0575 0.0320 0.0315 0.0864 0.1203 0.1932 0.2284 0.2556 0.4102 0.2737 0.4450 0.5280 0.9605 0.2754 1.2513 1.0515 0.9410 0.3107 0.5285 1.1086 1.0456 0.8003 0.4325 1.0907 0.5764 0.5400 0.7195 0.9821 1.9996 0.7839 2.6434 0.8101 1.2834 2.0952 1.3124 1.3197 1.3818 1.1459 1.6946 1.3277 1.1056 2.0969 0.8541 0.9303 1.4450 1.5317 1.2381 1.6712 1.6648 1.2313 1.3117 1.4708 1.4072 4.2717 3.5081 1.5934 3.3634 1.7244 2.6271 1.4310 1.4123 1.5967 2.9958 1.4238 3.2221 6.8637 8.9822 9.3010 1.7378 5.2861 5.5583 5.5757 5.4656 5.8236 6.0418 6.2020 6.2663 6.2181 6.2308 6.3125 6.3841 6.4912 6.7177 7.3718 8.1304 8.3207 0.4542 2.5038 0.8340 3.4509 2.7536 0.1836 0.7582 3.6501 24.1359 18.8251 6.7175 1.6034 0.3923 10.7632 6.0552 4.8926 0.0425 3.0978 18.5605 5.4358 218.6656 4.9878 9.3638 19.5971 70.3386 51.5419 2.8471 10.6037 25.7332 3.3318 6.6918 37.0722 0.3447 3.8375 2.0343 5.6641 0.2281 1.5402 0.2266 12.9336 3.6277 8.4195 2.0512 6.8641 11.1829 19.1509 6.3576 17.6516 10.3831 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