Gaussian 09 GINC-KIMIK2030 CBGUSER 000093778 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.13659999999993 0 1 AuxInfo=1/0/N:15,16,13,14,7,8,9,10,6,11,12,4,3,5,1,2/E:(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,15.1,16.1/rA:31O1O1NNNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s6;s6;s3s7;s3s8;s3;s5s11;s11;s12;s13;s14s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18208.inp" -scrdir="/scratch/" chk=000093778.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093778 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 16 16 14 14 14 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 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 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 2 2 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 (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 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 5 5 9 10 11 6 26 27 12 7 8 17 9 18 19 10 20 21 22 23 24 25 12 13 14 15 28 16 29 16 30 31 1.2533 1.2533 1.4696 1.4672 1.4001 1.4608 1.0194 1.0194 1.423 1.5302 1.5298 1.0967 1.5285 1.0972 1.097 1.5293 1.0986 1.0969 1.0971 1.0973 1.097 1.0969 1.4103 1.4093 1.3949 1.3949 1.088 1.3948 1.0871 1.395 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 6 6 26 1 1 2 4 4 4 7 7 8 6 6 6 9 9 18 6 6 6 10 10 20 3 3 3 7 7 22 3 3 3 8 8 24 3 3 12 5 5 11 11 11 15 12 12 16 13 13 16 14 14 15 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 11 11 26 27 27 2 12 12 7 8 17 8 17 17 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 12 13 13 11 14 14 15 28 28 16 29 29 16 30 30 15 31 31 116.3848 117.4148 119.4437 109.9401 109.6454 106.0126 122.2794 118.8584 118.8622 110.0374 110.048 108.3439 109.7104 109.4513 109.2246 111.1761 110.1629 110.1068 108.9341 109.8222 106.5226 111.3598 109.9884 110.3767 108.8655 109.2742 106.8582 110.5684 111.0481 109.3151 108.6892 110.0599 107.0963 110.5849 109.7718 110.3436 109.9556 108.5613 107.5652 122.1021 119.9625 117.9354 120.1668 118.8186 121.0146 121.0503 120.2194 118.7295 120.0051 122.2841 117.7107 119.9914 120.0192 119.9894 120.0032 120.0386 119.9582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 26 26 26 27 27 27 1 1 2 2 4 4 4 8 8 8 17 17 17 4 4 4 7 7 7 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 3 3 13 13 3 3 12 12 5 5 11 11 11 11 28 28 12 12 29 29 13 13 30 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 22 23 7 22 23 8 24 25 8 24 25 12 13 12 13 7 8 17 7 8 17 11 14 11 14 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 5 14 5 14 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 -53.1786 -173.9173 68.1354 155.7229 34.9841 -82.9632 52.9344 -68.5599 173.0604 -156.5812 81.9245 -36.4552 -90.0134 90.0013 119.7998 -60.1854 60.1803 -60.8334 179.8081 -55.9928 -177.0065 63.6351 -179.9579 0.0023 0.0152 179.9754 -177.455 61.685 -55.5117 -56.2391 -177.0991 65.7042 63.593 -57.2671 -174.4637 177.2947 56.5173 -61.1476 56.0851 -64.6923 177.6428 -63.8853 175.3373 57.6724 53.653 175.7864 -67.2191 175.2329 -62.6337 54.3609 -68.4556 53.6778 170.6723 -53.3019 68.0837 -174.49 68.1319 -170.4825 -53.0562 -175.4988 -54.1132 63.3131 -0.0176 -179.977 179.9679 0.0085 179.9821 -0.3404 -0.0037 179.6738 -179.96 0.0349 -0.0001 179.9948 -0.0095 179.9222 -179.6917 0.2399 -0.0133 -179.9845 179.9916 0.0204 0.018 179.9893 -179.9136 0.0577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 186 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7409 LenP2D= 24994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.82D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00425 0.00626 0.00633 0.00944 0.01145 0.01359 0.01893 0.02031 0.02107 0.02152 0.02157 0.02162 0.02166 0.02309 0.02358 0.02795 0.03357 0.03907 0.04315 0.04486 0.04882 0.05027 0.05402 0.05539 0.05869 0.05954 0.06250 0.07632 0.08007 0.08254 0.08571 0.09154 0.09283 0.09534 0.09757 0.12358 0.13958 0.15526 0.15962 0.15993 0.16005 0.16017 0.16029 0.16748 0.17198 0.21477 0.21939 0.22723 0.23160 0.24289 0.24948 0.27299 0.28192 0.28515 0.28652 0.29662 0.31324 0.33132 0.33682 0.33901 0.33995 0.34010 0.34022 0.34047 0.34056 0.34138 0.34462 0.35110 0.35259 0.35308 0.35381 0.35914 0.37088 0.38825 0.40493 0.41695 0.44404 0.44439 0.45334 0.45837 0.46357 0.47397 0.51214 0.74795 0.81499 0.91960 RFO step: Lambda=-1.10173614D-07. 1 2 0.00075970 0.00000045 0.00000051 0.00000031 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.45555 2.45447 2.80584 2.79922 2.63526 2.79511 1.94222 1.94012 2.78321 2.93676 2.91600 2.09978 2.91242 2.09328 2.08807 2.92127 2.09478 2.08852 2.07407 2.10921 2.10679 2.08268 2.73456 2.71691 2.68719 2.64690 2.06583 2.64491 2.06551 2.68344 2.07075 2.06688 1.97315 2.13944 2.11253 1.96815 1.98161 1.93498 2.13332 2.06199 2.08608 2.00429 1.90956 1.86562 1.90254 1.89088 1.88751 1.93700 1.91884 1.91613 1.90556 1.89929 1.88616 1.96219 1.90216 1.90821 1.89670 1.91087 1.88198 1.95027 1.92600 1.87431 1.93508 1.90414 1.87115 1.93247 1.92876 1.90680 1.91126 1.89854 1.88512 2.18001 2.08702 2.01588 2.15973 2.00023 2.11693 2.13714 2.07394 2.06980 2.11349 2.04820 2.12066 2.10728 2.07982 2.09555 2.07165 2.10145 2.10992 -0.98898 3.13258 1.09855 2.50949 0.34787 -1.68616 0.96944 -1.15138 3.06001 -2.52287 1.63949 -0.43230 -0.74576 2.36952 2.78042 -0.38749 1.08560 -1.05991 -3.09982 -1.13389 3.00378 0.96387 2.93741 -0.32348 -0.26701 2.75528 -3.09086 1.08231 -0.99048 -0.94159 -3.05160 1.15879 1.10857 -1.00144 -3.07423 -3.13202 1.04719 -1.00594 0.94632 -1.15765 3.07240 -1.10598 3.07324 1.02010 0.97040 3.12689 -1.09946 3.08823 -1.03846 1.01837 -1.13994 1.01655 3.07338 -0.96021 1.17089 -3.05573 1.14691 -3.00518 -0.94862 -3.08478 -0.95368 1.10289 -0.25035 3.01822 2.91660 -0.09802 -3.05741 0.01008 0.06027 3.12776 -2.95581 0.14264 0.06970 -3.11503 0.00783 3.11434 -3.05983 0.04667 0.00265 3.12490 -3.09400 0.02824 -0.04112 3.11992 3.13587 0.01373 0.00003 0.00004 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00004 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00012 0.00010 0.00002 -0.00009 0.00008 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00011 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00007 0.00006 0.00002 0.00003 0.00002 -0.00008 0.00003 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00006 -0.00002 0.00004 -0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00041 -0.00043 -0.00043 -0.00005 -0.00004 -0.00007 0.00035 0.00035 0.00033 0.00049 0.00075 0.00007 0.00033 -0.00025 -0.00024 -0.00026 -0.00033 -0.00032 -0.00034 -0.00026 -0.00046 -0.00034 -0.00055 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00005 -0.00002 -0.00001 0.00005 0.00007 0.00009 0.00004 0.00007 0.00009 0.00004 0.00006 0.00009 0.00006 0.00003 0.00005 0.00004 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00021 0.00000 -0.00046 -0.00025 -0.00003 -0.00007 0.00021 0.00017 0.00032 0.00024 0.00012 0.00004 -0.00004 -0.00003 0.00000 0.00001 0.00006 0.00001 0.00014 0.00009 -0.00010 -0.00005 -0.00011 -0.00006 0.00000 -0.00001 0.00012 -0.00005 0.00004 -0.00004 0.00001 0.00001 0.00018 0.00006 -0.00004 0.00000 -0.00013 -0.00001 0.00005 -0.00006 0.00003 0.00002 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00008 -0.00009 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00010 -0.00015 0.00002 0.00000 -0.00004 -0.00003 0.00007 -0.00001 -0.00005 0.00006 -0.00005 0.00003 -0.00004 -0.00004 0.00005 -0.00004 0.00004 -0.00004 -0.00003 0.00011 -0.00003 0.00018 -0.00007 0.00010 -0.00008 -0.00010 -0.00004 -0.00013 0.00000 0.00004 0.00002 0.00013 -0.00004 0.00003 0.00012 -0.00007 0.00009 -0.00012 -0.00006 -0.00019 0.00017 0.00003 -0.00006 0.00005 0.00001 -0.00001 -0.00006 0.00009 -0.00005 0.00010 -0.00005 -0.00005 0.00007 -0.00002 0.00006 -0.00004 -0.00002 -0.00012 -0.00004 -0.00001 -0.00006 0.00002 0.00005 -0.00028 -0.00050 -0.00046 -0.00038 -0.00060 -0.00056 -0.00022 0.00021 -0.00017 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0.00002 -0.00035 -0.00026 0.00018 0.00002 0.00015 -0.00001 -0.00016 0.00000 -0.00026 -0.00010 2.45556 2.45449 2.80593 2.79918 2.63519 2.79505 1.94223 1.94013 2.78337 2.93682 2.91597 2.09978 2.91227 2.09327 2.08812 2.92120 2.09481 2.08854 2.07403 2.10922 2.10679 2.08271 2.73462 2.71687 2.68714 2.64691 2.06584 2.64493 2.06551 2.68344 2.07075 2.06689 1.97326 2.13936 2.11261 1.96817 1.98160 1.93497 2.13332 2.06201 2.08608 2.00433 1.90952 1.86563 1.90249 1.89085 1.88758 1.93693 1.91890 1.91611 1.90552 1.89940 1.88614 1.96238 1.90208 1.90832 1.89660 1.91079 1.88194 1.95014 1.92601 1.87431 1.93510 1.90428 1.87113 1.93252 1.92885 1.90675 1.91136 1.89838 1.88508 2.17982 2.08717 2.01593 2.15967 2.00032 2.11688 2.13712 2.07391 2.06986 2.11347 2.04828 2.12061 2.10724 2.07987 2.09554 2.07171 2.10143 2.10989 -0.98911 3.13252 1.09851 2.50902 0.34747 -1.68655 0.96910 -1.15193 3.05949 -2.52291 1.63924 -0.43252 -0.74549 2.37048 2.78031 -0.38690 1.08709 -1.05835 -3.09833 -1.13240 3.00534 0.96536 2.93611 -0.32495 -0.26826 2.75386 -3.09101 1.08223 -0.99055 -0.94180 -3.05175 1.15866 1.10841 -1.00154 -3.07432 -3.13224 1.04704 -1.00606 0.94611 -1.15779 3.07230 -1.10617 3.07312 1.02002 0.97076 3.12719 -1.09910 3.08859 -1.03817 1.01872 -1.13958 1.01685 3.07374 -0.95972 1.17158 -3.05512 1.14733 -3.00455 -0.94806 -3.08451 -0.95320 1.10329 -0.25011 3.01863 2.91617 -0.09828 -3.05776 0.01001 0.06055 3.12832 -2.95562 0.14286 0.06973 -3.11497 0.00775 3.11435 -3.06018 0.04642 0.00284 3.12492 -3.09385 0.02824 -0.04128 3.11992 3.13562 0.01363 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000020 0.004077 0.000760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.821846e-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 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 5 5 9 10 11 6 26 27 12 7 8 17 9 18 19 10 20 21 22 23 24 25 12 13 14 15 28 16 29 16 30 31 1.2994 1.2989 1.4848 1.4813 1.3945 1.4791 1.0278 1.0267 1.4728 1.5541 1.5431 1.1112 1.5412 1.1077 1.105 1.5459 1.1085 1.1052 1.0976 1.1161 1.1149 1.1021 1.4471 1.4377 1.422 1.4007 1.0932 1.3996 1.093 1.42 1.0958 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 6 6 26 1 1 2 4 4 4 7 7 8 6 6 6 9 9 18 6 6 6 10 10 20 3 3 3 7 7 22 3 3 3 8 8 24 3 3 12 5 5 11 11 11 15 12 12 16 13 13 16 14 14 15 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 11 11 26 27 27 2 12 12 7 8 17 8 17 17 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 12 13 13 11 14 14 15 28 28 16 29 29 16 30 30 15 31 31 113.0532 122.581 121.039 112.7669 113.5378 110.8661 122.2304 118.1432 119.5238 114.8374 109.4095 106.8923 109.0073 108.3397 108.1463 110.9817 109.9417 109.7863 109.1808 108.8215 108.0691 112.4253 108.9858 109.3322 108.6729 109.4847 107.8295 111.7424 110.3517 107.3901 110.8722 109.0994 107.2093 110.7223 110.5101 109.2517 109.5072 108.7786 108.0092 124.9055 119.5772 115.5016 123.7432 114.6049 121.2909 122.4489 118.8278 118.5908 121.0942 117.3533 121.505 120.7383 119.1649 120.0662 118.6968 120.4043 120.8895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 26 26 26 27 27 27 1 1 2 2 4 4 4 8 8 8 17 17 17 4 4 4 7 7 7 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 3 3 13 13 3 3 12 12 5 5 11 11 11 11 28 28 12 12 29 29 13 13 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 6 6 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 22 23 7 22 23 8 24 25 8 24 25 12 13 12 13 7 8 17 7 8 17 11 14 11 14 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 5 14 5 14 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 -56.6646 179.4838 62.942 143.7832 19.9317 -96.6101 55.5446 -65.9694 175.3259 -144.55 93.936 -24.7687 -42.7289 135.7635 159.3062 -22.2014 62.2004 -60.7282 -177.6067 -64.9673 172.104 55.2256 168.3013 -18.5341 -15.2985 157.8661 -177.0932 62.0119 -56.7502 -53.9491 -174.844 66.3938 63.5167 -57.3783 -176.1404 -179.4518 59.9996 -57.6363 54.2201 -66.3285 176.0356 -63.368 176.0834 58.4475 55.5998 179.1578 -62.9945 176.9426 -59.4994 58.3483 -65.314 58.2441 176.0917 -55.0158 67.0869 -175.0804 65.7129 -172.1844 -54.3517 -176.7446 -54.6418 63.1908 -14.344 172.931 167.1087 -5.6163 -175.1769 0.5775 3.4533 179.2077 -169.3556 8.1728 3.9937 -178.4778 0.4486 178.4383 -175.3154 2.6742 0.1519 179.0435 -177.2733 1.6183 -2.356 178.758 179.6724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.13659999999993 AuxInfo=1/0/N:15,16,13,14,7,8,9,10,6,11,12,4,3,5,1,2/E:(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,15.1,16.1/rA:31O1O1NNNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s6;s6;s3s7;s3s8;s3;s5s11;s11;s12;s13;s14s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195206 0.000000 4.122471 2.490091 0.000000 7.050686 4.858606 4.230226 0.000000 1.253258 1.253261 2.869852 6.016094 0.000000 6.227492 4.064447 2.889579 1.460805 5.077417 0.000000 5.293563 3.215025 2.464670 2.451012 4.197415 1.530249 0.000000 5.718937 3.678286 2.463552 2.450827 4.571595 1.529835 2.502231 0.000000 4.701778 2.946228 1.469636 3.807186 3.522978 2.523467 1.528515 2.928421 0.000000 5.170223 3.440740 1.467196 3.809438 3.956044 2.526513 2.930768 1.529266 2.495787 0.000000 3.585731 2.739426 1.400131 5.623031 2.455845 4.288371 3.723565 3.740690 2.452556 2.476421 0.000000 2.305921 2.305967 2.459303 6.388913 1.423048 5.205799 4.434896 4.625941 3.334348 3.580332 1.410330 0.000000 4.721942 4.145460 2.432557 6.534503 3.726568 5.109336 4.710564 4.562595 3.305237 3.090901 1.409270 2.416049 0.000000 2.703219 3.560000 3.731882 7.774370 2.425843 6.559066 5.778122 5.934161 4.570050 4.761790 2.441778 1.394949 2.789734 0.000000 4.928233 4.953944 3.714388 7.894488 4.212786 6.482814 5.992341 5.884984 4.548889 4.405715 2.441284 2.789940 1.394949 2.416056 0.000000 4.097727 4.720655 4.219109 8.437547 3.707434 7.105210 6.442530 6.467628 5.066812 5.096068 2.819141 2.416060 2.416037 1.394805 1.394971 0.000000 7.006501 4.912292 3.268373 2.084478 5.804670 1.096682 2.159183 2.155916 2.789368 2.791913 4.595607 5.705597 5.144682 6.986758 6.536757 7.341815 0.000000 6.032581 4.066273 3.403003 2.721470 5.009137 2.168615 1.097174 3.460560 2.151392 3.922607 4.560764 5.252353 5.442584 6.536509 6.690337 7.163272 2.479462 0.000000 4.681101 2.582267 2.785028 2.672351 3.720593 2.167754 1.096975 2.790516 2.162612 3.352665 3.920153 4.302479 5.120737 5.666383 6.310223 6.539181 3.068474 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-0.70862 2.39702 -0.45299 -0.00059 -0.17403 0.13518 0.55402 -0.00198 -0.43351 -0.09817 0.49833 -0.00609 0.47990 -0.20187 0.39226 0.17546 0.04221 0.00807 0.34966 0.35291 0.26783 -1.26117 -0.46960 1.05216 0.60811 -0.21877 0.35607 0.63257 0.31553 -0.25049 -0.68085 -1.83914 -0.57081 1.76362 -0.73951 1.17574 -2.05163 0.50164 -0.46181 1.48343 0.78894 -1.02047 -2.11818 0.58104 -0.69139 -0.83238 0.15710 0.38898 -0.09014 0.05388 -0.11139 -0.06821 -0.02358 0.02577 -0.02386 -0.02552 -0.00029 0.01617 0.03799 -0.06594 0.01163 -0.05024 -0.00199 0.04760 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13265 0.85891 0.98255 0.91873 1.20129 1.07362 1.05312 0.34475 0.28065 0.37006 1.13266 0.85886 0.98291 0.92858 0.90255 1.38200 1.04202 0.16149 0.43018 0.36732 1.15904 0.83116 0.80028 0.74974 0.91259 1.25342 0.94479 0.03546 0.38089 0.09839 1.15939 0.83095 0.84554 0.78791 1.01275 0.99294 1.05965 0.29147 0.22263 0.30535 1.15950 0.83051 0.89545 0.58926 0.97170 1.01539 0.98892 0.06385 0.15709 0.30784 1.17433 0.81417 0.73194 0.52824 0.81757 0.89913 0.88845 0.06069 0.14899 0.07779 1.17426 0.81410 0.72611 0.62116 0.86973 0.90845 0.90409 0.09644 0.17855 0.13889 1.17425 0.81414 0.72622 0.61824 0.87159 0.92227 0.88950 0.07672 0.17740 0.14424 1.17430 0.81416 0.73284 0.62740 0.89350 0.93814 0.81392 0.11636 0.20211 0.11019 1.17430 0.81419 0.73261 0.62629 0.88081 0.90378 0.86304 0.10615 0.17179 0.14083 1.17434 0.81392 0.76540 0.30881 0.86635 0.93627 0.78728 -0.17701 -0.04512 0.19664 1.17426 0.81379 0.76377 0.34477 0.93929 0.82699 0.85912 -0.13743 -0.01238 0.21827 1.17436 0.81400 0.75529 0.52691 0.93316 0.93635 0.76355 0.06157 0.12378 0.23879 1.17435 0.81398 0.75560 0.56026 0.92508 0.96348 0.74241 0.10548 0.11279 0.21461 1.17440 0.81406 0.75918 0.52952 0.93109 0.94906 0.73706 -0.00039 0.11464 0.23122 1.17436 0.81411 0.75486 0.52963 0.95183 0.91576 0.76239 0.13201 -0.05840 0.23750 0.52360 0.25694 0.51825 0.29185 0.51361 0.25033 0.51454 0.27379 0.51481 0.26384 0.51816 0.25318 0.52076 0.27510 0.52226 0.28532 0.51887 0.25359 0.50956 0.24206 0.51186 0.23949 0.51710 0.23286 0.51029 0.20143 0.51924 0.24084 0.51846 0.23782 -1.4236 4.2921 1.5100 4.7675 -92.1451 -99.6221 -92.8297 -9.7567 6.0888 -0.7571 2.7206 -4.7565 2.0359 -9.7567 6.0888 -0.7571 -130.7917 43.0418 -3.8561 2.8922 -9.9824 36.4418 1.2400 -8.4915 2.7074 0.9237 -3693.9518 -1144.6150 -368.9914 -158.5741 196.3674 -82.4988 3.8448 1.1977 1.0253 -731.6679 -672.2390 -245.3047 7.9425 -13.1576 16.2095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:15,16,13,14,7,8,9,10,6,11,12,4,3,5,1,2/E:(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,15.1,16.1/rA:31O1O1NNNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s6;s6;s3s7;s3s8;s3;s5s11;s11;s12;s13;s14s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275029 0.000000 4.336881 2.867573 0.000000 7.371152 5.181197 4.327800 0.000000 1.299422 1.298851 3.078439 6.254317 0.000000 6.393983 4.327788 2.959128 1.479109 5.216621 0.000000 5.058241 3.102516 2.505033 2.556156 3.991111 1.554064 0.000000 6.366466 4.327218 2.490866 2.466945 5.087670 1.543083 2.521559 0.000000 4.307224 2.809261 1.484785 3.894648 3.206349 2.550607 1.541186 2.921025 0.000000 5.761289 4.103028 1.481285 3.855127 4.477290 2.567252 2.951221 1.545870 2.474124 0.000000 3.716214 2.934056 1.394518 5.679787 2.575050 4.345920 3.744535 3.725665 2.525713 2.503817 0.000000 2.379719 2.396152 2.519553 6.502361 1.472811 5.265892 4.309535 4.847081 3.150475 3.841288 1.447068 0.000000 4.817010 4.313011 2.447653 6.603268 3.821067 5.250234 4.948247 4.361011 3.715106 2.908753 1.437729 2.439780 0.000000 2.710314 3.601746 3.800622 7.907013 2.436235 6.651446 5.721568 6.133360 4.492271 4.994215 2.500718 1.422000 2.808535 0.000000 4.977516 5.060213 3.742377 7.968965 4.270395 6.622819 6.202503 5.735956 4.899346 4.304898 2.487963 2.816007 1.400678 2.425711 0.000000 4.108799 4.790117 4.288674 8.562221 3.740461 7.243791 6.542209 6.519360 5.227087 5.195927 2.897907 2.456984 2.451845 1.399626 1.420014 0.000000 6.998913 5.104164 3.337970 2.092260 5.841566 1.111154 2.176340 2.164203 2.803424 2.819382 4.711524 5.737474 5.467151 7.071356 6.844893 7.559907 0.000000 5.449874 3.703578 3.450515 2.844783 4.557868 2.194630 1.107714 3.487891 2.173494 3.945755 4.614864 5.031232 5.843234 6.406536 7.051518 7.304268 2.493548 0.000000 4.607525 2.450989 2.789665 2.802109 3.579721 2.190576 1.104958 2.811200 2.166794 3.365278 3.838313 4.165946 5.136311 5.574806 6.311379 6.512684 3.093503 1.790874 0.000000 6.069781 3.935589 2.775906 2.705514 4.817671 2.173218 2.797923 1.108509 3.334233 2.171586 3.820793 4.744564 4.549855 6.017481 5.836306 6.492455 3.079539 3.820313 2.633601 0.000000 7.444157 5.415961 3.440119 2.690451 6.156926 2.175247 3.483756 1.105196 3.917666 2.179662 4.597175 5.817632 4.986896 7.038625 6.348740 7.279382 2.476926 4.333378 3.825917 1.788989 0.000000 3.435218 2.348587 2.131366 4.727086 2.523412 3.510919 2.187512 3.927391 1.097552 3.421589 2.648986 2.742233 3.961859 4.013038 4.924677 4.953611 3.804988 2.515857 2.500951 4.166876 4.966091 0.000000 5.125088 3.879738 2.107364 4.203002 4.109738 2.809575 2.178704 3.307464 1.116146 2.724682 3.066721 3.840393 3.970975 5.043003 5.147323 5.605661 2.601876 2.490646 3.086733 3.999609 4.113902 1.781932 0.000000 6.448313 4.950352 2.143446 4.202924 5.211260 2.873292 3.403507 2.187153 2.795315 1.114866 3.066314 4.456313 3.208321 5.515279 4.564209 5.575837 2.673898 4.214159 4.081846 3.092025 2.480346 3.779224 2.576530 0.000000 6.043835 4.516014 2.117875 4.630942 4.773842 3.505101 3.926708 2.168235 3.415934 1.102105 2.612506 3.960885 2.587871 4.921916 3.884521 4.909425 3.825774 4.971622 4.147390 2.449874 2.518603 4.236231 3.732708 1.793688 0.000000 7.176478 4.922045 4.528071 1.027779 6.095476 2.102540 2.835385 2.716218 4.226604 4.162831 5.784018 6.478230 6.766675 7.871944 8.084331 8.592340 2.980059 3.229382 2.664798 2.517223 3.028720 4.949686 4.759284 4.733233 4.798287 0.000000 7.765053 5.653179 4.987386 1.026666 6.733721 2.110612 2.865789 3.389249 4.279374 4.655874 6.350885 7.090109 7.342926 8.507932 8.701179 9.234639 2.401602 2.744652 3.202688 3.688859 3.615139 5.009716 4.469544 4.880977 5.522724 1.691762 0.000000 5.812237 5.035839 2.665428 6.401670 4.734333 5.065306 5.079321 4.049164 3.960541 2.549890 2.185824 3.438250 1.093191 3.900281 2.149997 3.430280 5.151059 5.995595 5.402847 4.404289 4.462536 4.457003 4.032164 2.608342 2.089763 6.659090 7.173101 0.000000 2.287912 3.833865 4.667480 8.576359 2.569163 7.385711 6.308398 6.980611 5.163764 5.948245 3.468665 2.155246 3.900700 1.093022 3.431548 2.180032 7.855153 6.895422 6.057721 6.786718 7.937319 4.504083 5.766584 6.506715 5.924776 8.477977 9.121516 4.992832 0.000000 6.044656 6.130924 4.603916 8.709752 5.364348 7.366926 7.098671 6.379247 5.804647 4.916424 3.468652 3.911719 2.158382 3.422060 1.095795 2.185490 7.510042 7.962448 7.263847 6.534113 6.850051 5.916682 5.939116 5.037276 4.361917 8.863221 9.471117 2.458242 4.347604 0.000000 4.734183 5.722664 5.381621 9.653587 4.598457 8.337425 7.616676 7.596007 6.289499 6.260581 3.991560 3.448569 3.444701 2.169042 2.192585 1.093746 8.641620 8.353305 7.566016 7.548405 8.331536 5.955962 6.635730 6.604485 5.917913 9.668637 10.325104 4.332201 2.524519 2.530572 0.000000 0.9482844 0.3531101 0.2727932 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= 186 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7386 LenP2D= 24730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.05D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -741.371380716300 -741.441982826043 -0.070602109743 -741.495207310215 -0.053224484172 -739.760569689633 1.734637620582 -741.730867724732 -1.970298035099 -741.671197152386 0.059670572345 -741.738793102686 -0.067595950299 -741.791017833718 -0.052224731032 -741.791763230440 -0.000745396722 -741.791904613902 -0.000141383462 -741.791914987873 -0.000010373971 -741.791917718683 -0.000002730810 -741.792002214173 -0.000084495490 -741.792002006811 0.000000207362 -741.792002615941 -0.000000609130 -741.792002706714 -0.000000090773 -741.792002746274 -0.000000039560 -741.792002753349 -0.000000007075 -741.792002754384 -0.000000001035 -741.792002754445 -0.000000000062 -741.792002754458 -0.000000000013 -741.792002754 21 7.393631741754e+02 -4.011858596096e+03 1.390226269840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.60105532e-01 1.68863596e+00 5.94080877e-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 8 8 7 7 7 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 -0.040764187 -0.042769941 -0.006716056 0.050225927 -0.016597924 0.001795033 0.008479725 0.005334625 -0.000265635 0.014799569 0.000840145 -0.004675100 0.001360502 0.008078502 0.002714275 -0.004434473 -0.007528818 -0.002152210 -0.007187697 0.004835909 0.006064442 0.000822718 0.002682785 -0.001528317 -0.000115565 -0.012941424 -0.006026170 -0.003634627 0.000150349 0.004136670 0.006168129 0.010499203 -0.001540660 -0.007962383 0.015104289 0.007928405 -0.001516423 0.006504226 -0.005738336 -0.018531900 -0.002616014 0.000415848 -0.000031483 0.011352493 -0.000437574 -0.009344691 -0.003072977 -0.000974682 0.001526728 0.007760891 0.001873749 0.004825280 0.001496768 0.006866383 -0.002463344 -0.004187599 -0.004507197 -0.000966363 -0.006326643 0.000222799 0.004492061 0.003606234 -0.002730693 -0.007046335 -0.001904642 0.000254441 0.002475644 0.011663990 0.006955987 0.005445055 0.014683327 -0.000811755 -0.005817598 -0.000410546 -0.001950291 -0.001318519 -0.009049292 -0.008826016 0.009857352 0.002699344 0.008054861 0.005801696 0.002013259 0.000067946 0.003356034 -0.007520552 -0.000066134 -0.002622634 0.006127136 0.001487040 -0.005878198 -0.000507102 0.000108947 0.050225927 0.010192104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -741.824340945543 -741.824428485769 -0.000087540226 -741.824427069819 0.000001415950 -741.824429124046 -0.000002054227 -741.824594034303 -0.000164910257 -741.824582280468 0.000011753835 -741.824594053912 -0.000011773443 -741.824594619716 -0.000000565804 -741.824594733579 -0.000000113863 -741.824594743429 -0.000000009850 -741.824594743844 -0.000000000415 -741.824594743925 -0.000000000081 -741.824594743926 -0.000000000001 -741.824594744 13 7.382867395472e+02 -3.968513977141e+03 1.369132525989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -18.780753 -18.779492 -14.193500 -14.037186 -13.974799 -9.978293 -9.964269 -9.944659 -9.938630 -9.933640 -9.927662 -9.924323 -9.921489 -9.916706 -9.901536 -9.892584 -1.088217 -0.930842 -0.886472 -0.810011 -0.796092 -0.732355 -0.721039 -0.699831 -0.676213 -0.635205 -0.597821 -0.581995 -0.553208 -0.532001 -0.517882 -0.494247 -0.466445 -0.456248 -0.447929 -0.441155 -0.432576 -0.427719 -0.420660 -0.404717 -0.398840 -0.393391 -0.388855 -0.369184 -0.355031 -0.342480 -0.340631 -0.329030 -0.324447 -0.315920 -0.296487 -0.288274 -0.267882 -0.251133 -0.246375 -0.240938 -0.218153 -0.185933 -0.179658 -0.121300 -0.048794 -0.039860 0.052542 0.057740 0.078007 0.082981 0.089955 0.094994 0.102314 0.111581 0.120059 0.123523 0.127481 0.133079 0.141192 0.146010 0.149223 0.158921 0.163431 0.168531 0.180191 0.181214 0.185827 0.196104 0.208085 0.212335 0.223801 0.224260 0.243527 0.245061 0.253082 0.257805 0.262530 0.274525 0.286439 0.298348 0.303871 0.308836 0.322284 0.332648 0.345632 0.346792 0.355706 0.362591 0.364562 0.375700 0.381815 0.389167 0.393309 0.401891 0.411644 0.418814 0.434657 0.451770 0.462272 0.464838 0.472459 0.475945 0.486001 0.496607 0.506835 0.520263 0.531011 0.559560 0.567795 0.590820 0.592797 0.605941 0.610361 0.624832 0.647058 0.675248 0.683383 0.695946 0.724029 0.744553 0.758213 0.797297 0.817861 0.831778 0.846845 0.873383 0.884433 0.892160 0.918774 0.944182 0.952943 0.966359 0.973232 0.977718 0.992134 0.995992 1.026332 1.040115 1.058403 1.081062 1.110875 1.134730 1.147188 1.168597 1.175679 1.202157 1.219540 1.248074 1.268252 1.305628 1.348301 1.364221 1.456564 1.474579 1.504860 1.532963 1.633115 1.761514 22.271848 22.481217 22.543863 22.563184 22.572269 22.597484 22.648391 22.654443 22.669321 22.679286 22.755274 31.356330 31.489559 31.552247 41.479564 41.569028 29.116582 29.117050 22.047342 22.046632 22.049225 15.956879 15.954668 15.958002 15.958025 15.960584 15.955470 15.954106 15.954269 15.955504 15.956506 15.956358 2.477617 2.801357 1.805548 1.677433 1.650230 1.797140 1.589935 1.466672 1.693674 1.921225 1.557417 1.513580 1.508933 1.649992 1.377009 1.481236 1.944447 1.558518 1.510624 1.404467 1.402201 1.555888 1.496030 1.563031 1.295318 1.382316 1.216294 1.260861 1.261651 1.425448 1.134332 1.379583 1.458290 1.166125 1.282743 1.248304 1.339239 1.913278 1.873642 2.262050 2.544949 1.703621 1.693919 2.418060 1.524292 1.800632 2.141445 1.269433 1.329808 1.558266 2.026692 1.659624 1.212937 1.572055 1.367102 1.273677 1.268370 1.092853 1.511845 1.344388 1.584196 1.407284 1.626057 1.683284 1.590407 1.693797 1.289326 1.777908 1.916785 1.493168 1.669976 1.454677 1.399559 2.018115 1.818296 1.545585 1.828912 1.376175 1.472446 1.389591 1.619302 1.702850 1.628285 1.494312 1.910940 1.755362 1.731306 1.799950 1.890563 1.645063 1.848391 1.974928 1.807878 2.174229 2.185538 2.224955 1.955494 2.167947 2.213877 2.187124 1.931369 2.264105 2.243851 2.210587 2.004674 2.070874 2.277836 1.971041 2.510026 2.365661 2.215095 2.898243 2.130049 1.791122 2.250987 2.363750 2.668958 2.383020 2.249699 2.306007 2.091813 2.448335 2.516416 2.391582 2.573321 2.670813 2.736770 2.764556 2.933140 3.085401 2.930011 2.841903 2.989061 2.837891 2.964123 2.851192 2.956455 2.746357 2.963014 2.830303 2.784996 2.779070 2.626386 2.723967 2.697820 2.775021 2.672948 2.772840 2.870280 2.727938 3.192221 3.744664 3.183236 2.954181 3.259037 4.256760 4.763300 5.325231 57.411644 57.415464 57.410328 57.403374 57.411648 57.398396 57.392784 57.393883 57.383591 57.385138 57.382138 80.067096 80.072599 80.070243 105.850802 105.839361 7.382867395472D+02 PT3859.600S 2017-06-30T00:15:42.000+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 O O N N N 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 -0.216341 -0.188576 -0.165762 -0.508576 0.020491 -0.141296 -0.431785 -0.414563 -0.422903 -0.413783 0.373116 0.209557 -0.327765 -0.368045 -0.239849 -0.214060 0.219453 0.189899 0.236055 0.211667 0.221342 0.228661 0.204133 0.192428 0.227538 0.248379 0.248645 0.250035 0.288275 0.239912 0.243718 0.00000 -9.97829 -9.96427 -9.94466 -9.93863 -9.93364 -9.92766 -9.92432 -9.92149 -9.91671 -9.90154 -9.89258 -1.08822 -0.93084 -0.88647 -0.81001 -0.79609 -0.73236 -0.72104 -0.69983 -0.67621 -0.63521 -0.59782 -0.58200 -0.55321 -0.53200 -0.51788 -0.49425 -0.46645 -0.45625 -0.44793 -0.44115 -0.43258 -0.42772 -0.42066 -0.40472 -0.39884 -0.39339 -0.38885 -0.36918 -0.35503 -0.34248 -0.34063 -0.32903 -0.32445 -0.31592 -0.29649 -0.28827 -0.26788 -0.25113 -0.24638 -0.24094 -0.21815 -0.18593 -0.17966 -0.12130 -0.04879 -0.03986 0.05254 0.05774 0.07801 0.08298 0.08996 0.09499 0.10231 0.11158 0.12006 0.12352 0.12748 0.13308 0.14119 0.14601 0.14922 0.15892 0.16343 0.16853 0.18019 0.18121 0.18583 0.19610 0.20808 0.21234 0.22380 0.22426 0.24353 0.24506 0.25308 0.25781 0.26253 0.27452 0.28644 0.29835 0.30387 0.30884 0.32228 0.33265 0.34563 0.34679 0.35571 0.36259 0.36456 0.37570 0.38181 0.38917 0.39331 0.40189 0.41164 0.41881 0.43466 0.45177 0.46227 0.46484 0.47246 0.47595 0.48600 0.49661 0.50683 0.52026 0.53101 0.55956 0.56779 0.59082 0.59280 0.60594 0.61036 0.62483 0.64706 0.67525 0.68338 0.69595 0.72403 0.74455 0.75821 0.79730 0.81786 0.83178 0.84685 0.87338 0.88443 0.89216 0.91877 0.94418 0.95294 0.96636 0.97323 0.97772 0.99213 0.99599 1.02633 1.04011 1.05840 1.08106 1.11087 1.13473 1.14719 1.16860 1.17568 1.20216 1.21954 1.24807 1.26825 1.30563 1.34830 1.36422 1.45656 1.47458 1.50486 1.53296 1.63311 1.76151 22.27185 22.48122 22.54386 22.56318 22.57227 22.59748 22.64839 22.65444 22.66932 22.67929 22.75527 31.35633 31.48956 31.55225 41.47956 41.56903 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 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13275 0.85885 0.98820 0.93360 1.13009 1.13353 1.02549 0.33409 0.33837 0.35244 1.13273 0.85885 0.98568 0.94166 0.90677 1.32744 1.05979 0.20106 0.43867 0.37518 1.15913 0.83111 0.81112 0.73665 0.94512 1.10869 1.02514 0.05354 0.26845 0.19064 1.15934 0.83110 0.83588 0.77572 0.97964 1.08279 1.00677 0.27040 0.36832 0.24372 1.15966 0.83050 0.89096 0.65793 0.94767 0.99414 0.96529 0.09600 0.17798 0.27733 1.17439 0.81419 0.72947 0.54522 0.81030 0.87933 0.88545 0.06132 0.09381 0.11872 1.17430 0.81416 0.72541 0.62578 0.85712 0.89270 0.91386 0.06861 0.15103 0.17656 1.17429 0.81415 0.72478 0.62886 0.86724 0.91244 0.88471 0.06904 0.17910 0.14920 1.17433 0.81417 0.73275 0.65342 0.89812 0.92346 0.80900 0.12071 0.18514 0.10464 1.17431 0.81419 0.73048 0.65546 0.87170 0.86101 0.90335 0.09586 0.14582 0.18031 1.17440 0.81403 0.76708 0.31204 0.84182 0.91533 0.80831 -0.10463 -0.07445 0.15414 1.17432 0.81396 0.75587 0.38751 0.92134 0.77843 0.88558 -0.09794 -0.05262 0.23396 1.17433 0.81409 0.74918 0.54553 0.92704 0.89106 0.81394 0.03039 0.14273 0.25185 1.17440 0.81401 0.75679 0.56883 0.90750 0.94476 0.75730 0.08465 0.13456 0.20512 1.17444 0.81407 0.75781 0.54668 0.92194 0.91678 0.75711 0.01741 0.11439 0.22104 1.17436 0.81418 0.75080 0.53571 0.94050 0.89053 0.79014 0.14009 -0.01274 0.21689 0.51772 0.28028 0.51275 0.29566 0.50864 0.24935 0.51098 0.28533 0.51064 0.26430 0.51661 0.24111 0.51188 0.27957 0.51192 0.27763 0.51639 0.25367 0.50185 0.23909 0.50316 0.23289 0.51705 0.23729 0.50688 0.20958 0.51534 0.25324 0.51440 0.24637 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 O O N N N 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 -0.227404 -0.227829 -0.129586 -0.553668 0.002537 -0.112198 -0.399527 -0.403825 -0.415741 -0.432491 0.391925 0.199591 -0.340151 -0.347925 -0.241675 -0.240448 0.201996 0.191593 0.242007 0.203688 0.225058 0.242272 0.208550 0.210449 0.229938 0.259061 0.263943 0.245660 0.283545 0.231419 0.239233 0.00000 3.43180866e-01 1.76942003e+00 -3.31991226e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8723 4.4974 -0.0844 4.5820 -89.2708 -101.0887 -94.2909 -10.6921 7.4986 1.1430 5.6127 -6.2053 0.5926 -10.6921 7.4986 1.1430 -78.4451 44.8493 -21.5784 8.0792 -20.3131 10.4990 8.2730 -2.5778 -27.9645 2.8444 -3641.2812 -1234.8278 -385.4868 -251.9933 188.7847 -89.1607 180.5103 15.3564 167.5538 -782.6397 -695.5277 -260.3578 67.8981 35.8854 -14.3240 0 -741.8245947 6.386E-9 2.313E-5 4.1728859,-4.6134519,0.440566,-7.949281,5.5750481,0.8497595 C01 [X(C11H15N3O2)] 0.3431809 1.76942 -0.0331991 @ -0.000016668 -0.000012823 0.000019309 0.000043286 0.000018080 -0.000010684 0.000047114 0.000004900 -0.000034363 -0.000012620 0.000013461 0.000014531 0.000004558 0.000006202 0.000004241 0.000032503 -0.000001404 -0.000044847 -0.000071569 0.000016836 0.000029822 -0.000014378 0.000000757 0.000047742 0.000034874 -0.000050945 0.000023703 0.000006371 -0.000040272 0.000023548 -0.000018867 0.000103065 0.000025207 -0.000058347 -0.000020383 -0.000003232 -0.000001951 -0.000029797 0.000016783 0.000042307 -0.000008597 0.000001634 -0.000013827 0.000018769 -0.000005000 0.000020120 0.000014512 0.000000707 0.000004225 -0.000003730 -0.000006883 -0.000011185 -0.000006030 -0.000002952 0.000007857 -0.000021481 -0.000018939 -0.000002009 -0.000008283 -0.000010100 -0.000008797 0.000006735 -0.000012334 0.000008577 0.000008380 -0.000005291 -0.000006481 0.000000242 0.000005630 -0.000003917 0.000012042 -0.000018439 0.000003319 -0.000006177 -0.000019014 -0.000001122 0.000006299 -0.000019247 -0.000008114 -0.000021556 -0.000000556 0.000010530 -0.000008637 -0.000014643 -0.000010385 0.000008229 0.000000440 -0.000002593 -0.000005125 0.000003903 -0.000002811 0.000006729 0.000009326 206.13659999999993 AuxInfo=1/0/N:15,16,13,14,7,8,9,10,6,11,12,4,3,5,1,2/E:(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,15.1,16.1/rA:31O1O1NNNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s6;s6;s3s7;s3s8;s3;s5s11;s11;s12;s13;s14s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000093778 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:15,16,13,14,7,8,9,10,6,11,12,4,3,5,1,2/E:(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,15.1,16.1/rA:31O1O1NNNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s6;s6;s3s7;s3s8;s3;s5s11;s11;s12;s13;s14s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20070.inp" -scrdir="/scratch/" chk=000093778-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 000093778 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 16 16 14 14 14 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 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 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 2 2 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 (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| 0.000289 0.000084 0.076410 0.016065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.348558e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1119.2701265675 190 444 190 59 59 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 31 31 31 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 0 206.13659999999993 AuxInfo=1/0/N:15,16,13,14,7,8,9,10,6,11,12,4,3,5,1,2/E:(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,15.1,16.1/rA:31O1O1NNNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s6;s6;s3s7;s3s8;s3;s5s11;s11;s12;s13;s14s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275029 0.000000 4.336880 2.867573 0.000000 7.371152 5.181197 4.327800 0.000000 1.299421 1.298852 3.078439 6.254317 0.000000 6.393982 4.327788 2.959127 1.479109 5.216621 0.000000 5.058240 3.102515 2.505033 2.556156 3.991111 1.554064 0.000000 6.366466 4.327219 2.490866 2.466946 5.087671 1.543083 2.521560 0.000000 4.307223 2.809261 1.484786 3.894648 3.206350 2.550606 1.541185 2.921025 0.000000 5.761288 4.103028 1.481285 3.855127 4.477289 2.567251 2.951221 1.545870 2.474124 0.000000 3.716214 2.934057 1.394518 5.679787 2.575050 4.345919 3.744535 3.725665 2.525713 2.503817 0.000000 2.379718 2.396152 2.519552 6.502360 1.472811 5.265891 4.309534 4.847080 3.150475 3.841288 1.447068 0.000000 4.817010 4.313011 2.447653 6.603268 3.821068 5.250233 4.948247 4.361010 3.715106 2.908753 1.437729 2.439780 0.000000 2.710313 3.601747 3.800622 7.907013 2.436235 6.651446 5.721568 6.133361 4.492272 4.994215 2.500719 1.422000 2.808536 0.000000 4.977515 5.060214 3.742377 7.968965 4.270395 6.622819 6.202503 5.735956 4.899346 4.304898 2.487963 2.816007 1.400678 2.425711 0.000000 4.108799 4.790117 4.288673 8.562220 3.740461 7.243790 6.542208 6.519359 5.227086 5.195926 2.897907 2.456984 2.451845 1.399626 1.420013 0.000000 6.998913 5.104165 3.337971 2.092260 5.841567 1.111155 2.176341 2.164204 2.803425 2.819383 4.711524 5.737474 5.467151 7.071356 6.844894 7.559907 0.000000 5.449873 3.703578 3.450515 2.844784 4.557868 2.194630 1.107714 3.487891 2.173494 3.945756 4.614864 5.031232 5.843234 6.406536 7.051518 7.304268 2.493549 0.000000 4.607524 2.450989 2.789665 2.802109 3.579721 2.190576 1.104958 2.811201 2.166793 3.365278 3.838313 4.165945 5.136311 5.574807 6.311379 6.512683 3.093504 1.790874 0.000000 6.069781 3.935589 2.775906 2.705514 4.817671 2.173218 2.797922 1.108509 3.334232 2.171585 3.820792 4.744564 4.549855 6.017481 5.836306 6.492455 3.079539 3.820313 2.633600 0.000000 7.444157 5.415962 3.440120 2.690451 6.156927 2.175247 3.483757 1.105197 3.917667 2.179662 4.597175 5.817632 4.986896 7.038625 6.348741 7.279382 2.476926 4.333378 3.825917 1.788989 0.000000 3.435218 2.348587 2.131366 4.727086 2.523413 3.510919 2.187511 3.927391 1.097552 3.421589 2.648986 2.742233 3.961860 4.013038 4.924678 4.953611 3.804988 2.515856 2.500950 4.166875 4.966091 0.000000 5.125089 3.879739 2.107365 4.203002 4.109739 2.809574 2.178704 3.307464 1.116146 2.724683 3.066721 3.840394 3.970975 5.043004 5.147323 5.605661 2.601876 2.490646 3.086733 3.999609 4.113903 1.781933 0.000000 6.448313 4.950352 2.143447 4.202923 5.211261 2.873292 3.403507 2.187152 2.795316 1.114866 3.066314 4.456313 3.208321 5.515280 4.564210 5.575837 2.673898 4.214160 4.081846 3.092025 2.480345 3.779224 2.576530 0.000000 6.043835 4.516015 2.117875 4.630941 4.773843 3.505101 3.926708 2.168234 3.415934 1.102105 2.612506 3.960885 2.587871 4.921917 3.884521 4.909425 3.825775 4.971623 4.147390 2.449874 2.518603 4.236232 3.732708 1.793688 0.000000 7.176478 4.922044 4.528072 1.027780 6.095476 2.102540 2.835386 2.716219 4.226604 4.162832 5.784018 6.478229 6.766675 7.871944 8.084331 8.592340 2.980060 3.229382 2.664798 2.517223 3.028721 4.949686 4.759284 4.733233 4.798287 0.000000 7.765053 5.653178 4.987386 1.026666 6.733721 2.110613 2.865790 3.389249 4.279374 4.655874 6.350885 7.090108 7.342926 8.507932 8.701179 9.234639 2.401602 2.744652 3.202687 3.688858 3.615139 5.009715 4.469543 4.880977 5.522724 1.691762 0.000000 5.812237 5.035840 2.665428 6.401670 4.734334 5.065306 5.079321 4.049163 3.960541 2.549890 2.185824 3.438250 1.093192 3.900282 2.149998 3.430280 5.151059 5.995596 5.402847 4.404289 4.462536 4.457004 4.032165 2.608342 2.089763 6.659090 7.173101 0.000000 2.287912 3.833865 4.667480 8.576359 2.569163 7.385711 6.308397 6.980611 5.163764 5.948244 3.468665 2.155246 3.900700 1.093022 3.431547 2.180032 7.855154 6.895422 6.057721 6.786718 7.937319 4.504084 5.766585 6.506716 5.924776 8.477977 9.121516 4.992832 0.000000 6.044655 6.130924 4.603915 8.709752 5.364348 7.366925 7.098671 6.379247 5.804647 4.916424 3.468652 3.911719 2.158382 3.422060 1.095795 2.185490 7.510042 7.962448 7.263846 6.534113 6.850051 5.916682 5.939117 5.037276 4.361917 8.863221 9.471117 2.458242 4.347603 0.000000 4.734183 5.722665 5.381620 9.653587 4.598457 8.337425 7.616675 7.596007 6.289499 6.260581 3.991560 3.448569 3.444701 2.169042 2.192585 1.093747 8.641620 8.353305 7.566015 7.548405 8.331537 5.955963 6.635731 6.604486 5.917914 9.668637 10.325104 4.332202 2.524518 2.530571 0.000000 C11H15N3O2 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 0 206.13659999999993 AuxInfo=1/0/N:15,16,13,14,7,8,9,10,6,11,12,4,3,5,1,2/E:(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,15.1,16.1/rA:31O1O1NNNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s6;s6;s3s7;s3s8;s3;s5s11;s11;s12;s13;s14s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s4;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9482844 0.3531102 0.2727932 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= 8001 NPrTT= 40851 LenC2= 7386 LenP2D= 24730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.05D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -741.398778134939 -741.464582630118 -0.065804495179 -741.537867669600 -0.073285039482 -739.667644623418 1.870223046182 -741.760519729129 -2.092875105711 -741.776353141968 -0.015833412839 -741.803997364448 -0.027644222480 -741.822359603674 -0.018362239226 -741.824182908650 -0.001823304975 -741.824397809989 -0.000214901339 -741.824434055520 -0.000036245531 -741.824438673913 -0.000004618393 -741.824616269783 -0.000177595870 -741.824615466609 0.000000803174 -741.824616347548 -0.000000880940 -741.824615957658 0.000000389890 -741.824616683609 -0.000000725951 -741.824616743027 -0.000000059418 -741.824616743862 -0.000000000835 -741.824616743965 -0.000000000102 -741.824616743978 -0.000000000013 -741.824616744 21 7.382865960649e+02 -3.968513696529e+03 1.369132357153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122590. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.05D-15 1.04D-09 XBig12= 6.34D+02 1.55D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.05D-15 1.04D-09 XBig12= 6.89D+02 6.62D+00. 93 vectors produced by pass 2 Test12= 8.05D-15 1.04D-09 XBig12= 1.41D+00 1.08D-01. 93 vectors produced by pass 3 Test12= 8.05D-15 1.04D-09 XBig12= 1.14D-03 3.24D-03. 61 vectors produced by pass 4 Test12= 8.05D-15 1.04D-09 XBig12= 1.17D-07 3.52D-05. 6 vectors produced by pass 5 Test12= 8.05D-15 1.04D-09 XBig12= 9.16D-12 3.92D-07. 2 vectors produced by pass 6 Test12= 8.05D-15 1.04D-09 XBig12= 1.49D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 441 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.356 -1.477 166.639 -1.115 -1.033 88.569 438.903 34.850 384.925 8.141 -10.725 153.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1935.300S 2017-06-30T00:23:55.000+02:00 -18.78075 -18.77950 -14.19350 -14.03719 -13.97481 -9.97830 -9.96427 -9.94467 -9.93863 -9.93364 -9.92765 -9.92432 -9.92149 -9.91670 -9.90154 -9.89259 -1.08822 -0.93084 -0.88648 -0.81002 -0.79609 -0.73235 -0.72104 -0.69983 -0.67621 -0.63521 -0.59782 -0.58200 -0.55321 -0.53200 -0.51788 -0.49425 -0.46645 -0.45625 -0.44793 -0.44116 -0.43258 -0.42772 -0.42066 -0.40472 -0.39884 -0.39339 -0.38886 -0.36919 -0.35503 -0.34248 -0.34063 -0.32903 -0.32445 -0.31592 -0.29649 -0.28828 -0.26789 -0.25113 -0.24638 -0.24094 -0.21815 -0.18593 -0.17966 -0.12130 -0.04880 -0.03986 0.05254 0.05773 0.07800 0.08298 0.08994 0.09499 0.10231 0.11158 0.12006 0.12352 0.12747 0.13307 0.14119 0.14601 0.14922 0.15892 0.16343 0.16853 0.18018 0.18122 0.18582 0.19610 0.20808 0.21233 0.22377 0.22425 0.24344 0.24506 0.25306 0.25780 0.26251 0.27454 0.28644 0.29835 0.30386 0.30882 0.32225 0.33263 0.34561 0.34678 0.35570 0.36258 0.36455 0.37570 0.38182 0.38916 0.39338 0.40189 0.41165 0.41879 0.43464 0.45176 0.46226 0.46484 0.47246 0.47594 0.48601 0.49661 0.50681 0.52025 0.53100 0.55954 0.56778 0.59079 0.59278 0.60594 0.61036 0.62482 0.64706 0.67524 0.68337 0.69594 0.72402 0.74455 0.75821 0.79726 0.81784 0.83177 0.84683 0.87337 0.88443 0.89216 0.91878 0.94418 0.95294 0.96636 0.97322 0.97771 0.99212 0.99597 1.02634 1.04011 1.05843 1.08105 1.11084 1.13472 1.14718 1.16859 1.17563 1.20216 1.21954 1.24806 1.26825 1.30564 1.34830 1.36423 1.45657 1.47458 1.50485 1.53294 1.63314 1.76151 22.27185 22.48121 22.54386 22.56319 22.57226 22.59748 22.64839 22.65444 22.66931 22.67928 22.75528 31.35633 31.48955 31.55224 41.47956 41.56903 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 O O N N N 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 -0.227414 -0.227829 -0.129565 -0.553619 0.002555 -0.112145 -0.399288 -0.404226 -0.416036 -0.432219 0.391558 0.199452 -0.339739 -0.347934 -0.241648 -0.240459 0.201964 0.191582 0.241963 0.203780 0.225123 0.242306 0.208624 0.210437 0.229913 0.259071 0.263939 0.245625 0.283584 0.231411 0.239236 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N C C C C C C C C C C C -0.227414 -0.227829 -0.129565 -0.030609 0.002555 0.089818 0.034257 0.024676 0.034894 0.008131 0.391558 0.199452 -0.094114 -0.064350 -0.010238 -0.001223 0.00000 -3.94770659e-01 -1.66637018e+00 5.63024238e-01 2.18355908e+02 -1.47714272e+00 1.66638553e+02 -1.11519729e+00 -1.03322043e+00 8.85687300e+01 -8.3588 -2.1476 -0.0006 0.0003 0.0006 11.2804 37.5416 56.3122 69.5972 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.3160 56.2906 69.5938 108.2722 154.9653 168.5956 226.6679 233.3271 243.1871 262.2384 302.9919 323.6909 344.6774 381.4262 405.2274 440.2508 444.4298 462.5094 508.7537 534.5956 552.6381 614.3319 635.4339 656.3290 666.3863 713.0527 727.5151 765.8430 785.5489 792.7594 814.4650 850.6354 919.6481 932.3251 965.1076 971.6562 982.7615 984.7187 1033.3338 1041.5548 1048.6033 1065.4034 1100.2445 1124.8586 1130.7436 1148.0738 1162.7495 1175.7080 1180.6511 1196.2668 1237.0744 1249.2883 1267.6934 1277.3674 1305.2214 1327.6527 1336.8823 1339.5388 1344.8137 1360.2552 1375.5329 1388.0493 1392.9436 1440.6556 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