Gaussian 09 GINC-KIMIK2033 CBGUSER 000013267 EM64L-G09RevD.01 21-Apr-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 208.12929999999994 0 1 AuxInfo=1/0/N:16,11,9,10,7,8,13,6,15,12,14,5,4,3,1,2/E:(3,4)(5,6)/CRV:9.3,10.3,11.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCCCCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s4;s12;s2s4s5;s3s5s13;s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29518.inp" -scrdir="/scratch/" chk=000013267.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 000013267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 16 16 16 12 14 15 6 12 14 14 15 29 7 8 17 9 18 19 10 20 21 11 22 23 11 24 25 26 27 13 15 16 28 30 31 32 1.2329 1.2341 1.2305 1.4431 1.4002 1.4078 1.3923 1.3813 1.0164 1.5309 1.5305 1.097 1.5264 1.0922 1.0975 1.5264 1.0974 1.0947 1.526 1.0959 1.0971 1.5262 1.0971 1.0959 1.0957 1.097 1.5112 1.5043 1.5271 1.0976 1.0954 1.0954 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 6 6 12 14 14 15 4 4 4 7 7 8 6 6 6 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 11 11 24 9 9 9 10 10 26 1 1 4 12 12 12 15 15 16 2 2 4 3 3 5 13 13 13 30 30 31 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 12 14 14 15 29 29 7 8 17 8 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 4 13 13 15 16 28 16 28 28 4 5 5 5 13 13 30 31 32 31 32 32 117.7087 117.0605 124.9733 127.6285 116.0671 116.2641 110.7275 110.5176 110.067 111.3441 107.1281 106.9261 111.6044 113.6875 109.4801 106.9575 109.0697 105.7941 111.6297 109.6266 112.5414 109.1859 107.7303 105.9204 111.6261 109.7543 109.4053 109.7112 109.3895 106.834 111.6637 109.3976 109.7144 109.3905 109.6991 106.8543 111.6247 109.6804 109.4012 109.666 109.3862 106.9678 124.5724 120.0982 115.2667 116.0822 108.6664 106.8118 108.7788 106.7108 109.6556 123.9963 120.6929 115.2729 123.162 121.896 114.8598 111.0287 111.0775 111.358 108.051 107.5573 107.6017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 12 12 12 14 14 14 6 6 14 14 6 6 12 12 15 15 29 29 14 14 29 29 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 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 1 1 1 4 4 4 12 12 16 16 28 28 12 12 12 15 15 15 28 28 28 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 8 17 7 8 17 1 13 1 13 2 5 2 5 2 4 2 4 3 13 3 13 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 15 16 28 15 16 28 3 5 3 5 3 5 30 31 32 30 31 32 30 31 32 -61.8671 61.9906 179.8727 112.5973 -123.5451 -5.6629 7.3403 -169.7699 -166.642 16.2478 3.62 -174.1499 177.6376 -0.1324 178.2228 -3.9272 -4.19 173.66 174.3232 -8.9207 -3.2599 173.4962 177.7928 56.7085 -61.3551 54.4106 -66.6737 175.2627 -62.1735 176.7423 58.6787 -177.8448 61.0414 -56.5604 -54.343 -175.4569 66.9413 62.3643 -58.7495 -176.3513 -54.5345 -176.3969 66.6831 70.3901 -51.4722 -168.3922 -175.6258 62.5118 -54.4081 54.4099 -66.8283 176.2546 175.7797 54.5414 -62.3757 -69.6274 169.1343 52.2172 54.4361 176.1895 -66.7738 176.3233 -61.9233 55.1134 -66.7908 54.9626 171.9993 -54.3753 -176.1369 66.8433 66.8672 -54.8945 -171.9142 -176.2287 62.0096 -55.0101 154.6306 -82.4346 35.7924 -28.1196 94.8152 -146.9579 -158.5763 24.6222 78.5478 -98.2537 -39.6828 143.5156 56.0643 176.3257 -63.7605 -176.7048 -56.4434 63.4704 -60.3489 59.9125 179.8263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7671 LenP2D= 25790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.33D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00405 0.00546 0.00596 0.00682 0.01092 0.01389 0.01494 0.01712 0.01866 0.01974 0.02003 0.02710 0.03412 0.03626 0.03846 0.04120 0.04137 0.04372 0.04708 0.04856 0.04897 0.05090 0.05581 0.05629 0.05654 0.05702 0.05765 0.05835 0.06096 0.06260 0.06717 0.07714 0.07829 0.08098 0.08153 0.08209 0.08406 0.08600 0.11872 0.12045 0.13205 0.15547 0.15974 0.16006 0.16006 0.16123 0.17575 0.18068 0.18985 0.21296 0.23196 0.24624 0.24924 0.25170 0.25291 0.27211 0.28099 0.28298 0.28723 0.29657 0.29778 0.30253 0.31307 0.31836 0.33310 0.33879 0.33886 0.33974 0.34007 0.34018 0.34059 0.34090 0.34143 0.34155 0.34160 0.34187 0.34198 0.34490 0.35092 0.35414 0.37389 0.43361 0.44897 0.45560 0.48190 0.48541 0.85588 0.89476 0.90635 RFO step: Lambda=-1.82342247D-07. 1 2 3 0.00145131 0.00000119 0.00000000 0.00000663 0.00000659 0.00000659 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.38203 2.37786 2.37678 2.85732 2.67439 2.68361 2.66721 2.64898 1.93827 2.92563 2.92418 2.08904 2.92726 2.08693 2.09219 2.92863 2.09233 2.08673 2.92477 2.09123 2.09727 2.92458 2.09719 2.09140 2.09192 2.09579 2.89481 2.87415 2.95396 2.08848 2.08258 2.08296 2.08733 2.09905 2.03238 2.15051 2.23437 1.99971 2.04886 1.94967 1.95721 1.81424 1.96075 1.88670 1.88688 1.91457 1.91267 1.91273 1.91733 1.92281 1.88347 1.91255 1.91338 1.91753 1.92427 1.91209 1.88385 1.94426 1.91034 1.91130 1.92596 1.90582 1.86441 1.94357 1.91321 1.90890 1.90689 1.92566 1.86389 1.93912 1.92129 1.90730 1.92078 1.90668 1.86717 2.12540 2.08999 2.06694 2.03685 1.90763 1.86030 1.90939 1.87348 1.86847 2.15328 2.09594 2.03371 2.11596 2.15636 2.01030 1.90569 1.90716 1.94176 1.91156 1.89961 1.89788 -1.14583 1.07311 3.10714 1.94394 -2.12031 -0.08628 0.04899 -3.04784 -3.03714 0.14922 0.04393 -3.07367 3.13202 0.01442 3.12348 -0.04127 -0.04298 3.07546 3.07788 -0.09851 -0.03824 3.06855 -3.07174 1.10512 -0.95862 0.99442 -1.11191 3.10754 -1.08607 3.09079 1.02706 3.07382 0.95976 -1.10773 -0.99638 -3.11044 1.10526 1.08400 -1.03006 -3.09755 -0.97161 -3.10634 1.13841 1.13189 -1.00284 -3.04127 -3.07865 1.06981 -0.96862 0.97671 -1.13550 3.10962 3.08418 0.97197 -1.06610 -1.12824 3.04274 1.00467 0.97618 3.10842 -1.12898 3.10188 -1.04906 0.99672 -1.13705 0.99520 3.04097 -0.97894 -3.11149 1.12658 1.13695 -0.99560 -3.04071 -3.10214 1.04850 -0.99661 2.90418 -1.20159 0.81211 -0.28124 1.89618 -2.37332 -2.92655 0.25074 1.18010 -1.92579 -0.84154 2.33576 0.96968 3.06010 -1.12730 -3.06361 -0.97319 1.12260 -1.03877 1.05165 -3.13575 0.00001 0.00002 -0.00004 0.00001 -0.00002 -0.00009 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 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0.00003 2.38203 2.37789 2.37675 2.85724 2.67442 2.68344 2.66719 2.64898 1.93824 2.92562 2.92421 2.08903 2.92724 2.08686 2.09213 2.92860 2.09229 2.08674 2.92471 2.09121 2.09727 2.92455 2.09716 2.09138 2.09189 2.09578 2.89467 2.87405 2.95394 2.08841 2.08258 2.08296 2.08730 2.09899 2.03248 2.15047 2.23435 1.99979 2.04880 1.94985 1.95709 1.81439 1.96058 1.88663 1.88693 1.91445 1.91256 1.91282 1.91737 1.92286 1.88353 1.91247 1.91339 1.91741 1.92439 1.91211 1.88389 1.94415 1.91051 1.91123 1.92594 1.90585 1.86440 1.94352 1.91317 1.90901 1.90689 1.92564 1.86389 1.93909 1.92132 1.90725 1.92084 1.90664 1.86721 2.12549 2.08999 2.06682 2.03669 1.90747 1.86051 1.90937 1.87359 1.86852 2.15333 2.09596 2.03369 2.11601 2.15639 2.01017 1.90565 1.90714 1.94182 1.91149 1.89965 1.89792 -1.14644 1.07233 3.10644 1.94335 -2.12107 -0.08696 0.04976 -3.04652 -3.03639 0.15051 0.04569 -3.07413 3.13380 0.01398 3.12179 -0.04081 -0.04459 3.07599 3.07814 -0.09977 -0.03806 3.06721 -3.07146 1.10550 -0.95829 0.99485 -1.11138 3.10802 -1.08554 3.09141 1.02762 3.07350 0.95933 -1.10815 -0.99669 -3.11086 1.10485 1.08353 -1.03063 -3.09811 -0.97200 -3.10674 1.13795 1.13132 -1.00342 -3.04191 -3.07910 1.06934 -0.96915 0.97684 -1.13530 3.10976 3.08436 0.97221 -1.06591 -1.12792 3.04312 1.00500 0.97638 3.10870 -1.12867 3.10221 -1.04866 0.99715 -1.13672 0.99560 3.04141 -0.97903 -3.11163 1.12638 1.13679 -0.99581 -3.04099 -3.10232 1.04827 -0.99690 2.90269 -1.20337 0.81041 -0.28327 1.89386 -2.37555 -2.92617 0.25269 1.18085 -1.92348 -0.84089 2.33796 0.96997 3.06026 -1.12707 -3.06366 -0.97337 1.12249 -1.03868 1.05161 -3.13572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000017 0.006269 0.001451 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.417089e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 16 16 16 12 14 15 6 12 14 14 15 29 7 8 17 9 18 19 10 20 21 11 22 23 11 24 25 26 27 13 15 16 28 30 31 32 1.2605 1.2583 1.2577 1.512 1.4152 1.4201 1.4114 1.4018 1.0257 1.5482 1.5474 1.1055 1.549 1.1044 1.1071 1.5498 1.1072 1.1042 1.5477 1.1066 1.1098 1.5476 1.1098 1.1067 1.107 1.109 1.5319 1.5209 1.5632 1.1052 1.1021 1.1023 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 6 6 12 14 14 15 4 4 4 7 7 8 6 6 6 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 11 11 24 9 9 9 10 10 26 1 1 4 12 12 12 15 15 16 2 2 4 3 3 5 13 13 13 30 30 31 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 12 14 14 15 29 29 7 8 17 8 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 4 13 13 15 16 28 16 28 28 4 5 5 5 13 13 30 31 32 31 32 32 120.2667 116.4468 123.2154 128.0201 114.5748 117.3909 111.7077 112.1399 103.9484 112.3426 108.1 108.1103 109.697 109.588 109.5911 109.855 110.1687 107.9151 109.5809 109.6286 109.8663 110.2524 109.5546 107.9366 111.3978 109.4547 109.5093 110.3492 109.1952 106.8226 111.3584 109.6187 109.3717 109.257 110.3324 106.7929 111.1036 110.082 109.28 110.0523 109.2447 106.981 121.7765 119.7473 118.4267 116.7027 109.2994 106.5873 109.3999 107.3425 107.0552 123.3741 120.0886 116.523 121.2358 123.5504 115.1816 109.188 109.2724 111.2548 109.5242 108.8398 108.7405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 12 12 12 14 14 14 6 6 14 14 6 6 12 12 15 15 29 29 14 14 29 29 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 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 1 1 1 4 4 4 12 12 16 16 28 28 12 12 12 15 15 15 28 28 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 8 17 7 8 17 1 13 1 13 2 5 2 5 2 4 2 4 3 13 3 13 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 15 16 28 15 16 28 3 5 3 5 3 5 30 31 32 30 31 32 30 31 -65.6514 61.4846 178.0259 111.3794 -121.4847 -4.9434 2.807 -174.6282 -174.0151 8.5497 2.5172 -176.1081 179.4518 0.8265 178.962 -2.3648 -2.4624 176.2108 176.3498 -5.6442 -2.1913 175.8148 -175.9977 63.3185 -54.9246 56.9761 -63.7077 178.0491 -62.2271 177.0891 58.8459 176.117 54.9902 -63.4682 -57.0883 -178.2151 63.3265 62.1088 -59.0179 -177.4763 -55.6694 -177.9804 65.2259 64.8526 -57.4584 -174.2521 -176.3934 61.2956 -55.4981 55.9612 -65.0593 178.1679 176.7104 55.6899 -61.0829 -64.6432 174.3363 57.5635 55.9308 178.0995 -64.6861 177.7245 -60.1067 57.1077 -65.1483 57.0205 174.2349 -56.0893 -178.2753 64.5484 65.1426 -57.0434 -174.2198 -177.7394 60.0747 -57.1017 166.3973 -68.8458 46.5304 -16.114 108.6429 -135.981 -167.6792 14.3665 67.6148 -110.3395 -48.2167 133.829 55.5586 175.3308 -64.5895 -175.5317 -55.7596 64.3201 -59.5173 60.2549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:16,11,9,10,7,8,13,6,15,12,14,5,4,3,1,2/E:(3,4)(5,6)/CRV:9.3,10.3,11.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCCCCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s4;s12;s2s4s5;s3s5s13;s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.655536 0.000000 4.660073 4.580900 0.000000 2.332329 2.334068 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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 1.13247 0.85917 0.97275 0.85657 1.25391 1.13294 1.01042 0.33945 0.29422 0.34152 1.13248 0.85920 0.97434 0.84590 1.28202 1.07452 1.03968 0.40619 0.24244 0.36222 1.13249 0.85918 0.97542 0.84401 1.06041 1.31948 1.01313 0.20666 0.43458 0.34664 1.15916 0.83092 0.82187 0.73455 0.99559 0.98450 1.13274 0.12325 0.03103 0.41280 1.15913 0.83105 0.83360 0.69805 0.98625 1.01401 1.15037 0.09200 0.15774 0.44208 1.17426 0.81409 0.73197 0.56309 0.74753 0.96956 0.91754 -0.07680 0.13196 0.04152 1.17421 0.81419 0.72048 0.63295 0.87653 0.95009 0.86921 0.07170 0.21282 0.12477 1.17421 0.81419 0.72115 0.63153 0.88072 0.91811 0.89410 0.08151 0.17581 0.15594 1.17425 0.81422 0.72350 0.61310 0.86713 0.90465 0.90843 0.08233 0.17564 0.15164 1.17425 0.81423 0.72365 0.61271 0.86390 0.92423 0.89204 0.07747 0.20911 0.12043 1.17425 0.81427 0.72439 0.60767 0.91114 0.90445 0.86483 0.15955 0.17621 0.06153 1.17447 0.81396 0.78973 0.24575 0.92931 0.83299 0.74909 0.01650 0.09035 0.12843 1.17417 0.81397 0.72457 0.64227 0.87186 0.90401 0.92184 0.02929 0.11710 0.14246 1.17439 0.81437 0.79492 0.10772 0.86095 0.87570 0.79413 0.12555 0.10378 0.14088 1.17448 0.81401 0.79367 0.23031 0.88406 0.89014 0.73823 0.05449 0.15278 0.14824 1.17420 0.81428 0.72744 0.69462 0.95205 0.92230 0.85292 0.24484 0.20171 0.11563 0.51303 0.22650 0.51511 0.21748 0.51903 0.27445 0.51903 0.27313 0.51662 0.23337 0.51909 0.27293 0.51931 0.28125 0.51900 0.28012 0.51919 0.27340 0.51984 0.27512 0.51785 0.27671 0.50784 0.20171 0.48490 0.15152 0.51076 0.23207 0.51060 0.22673 0.51277 0.26541 1.3631 -0.4243 -1.1687 1.8450 -102.2471 -101.7993 -93.7475 0.1382 3.7364 5.0689 -2.9825 -2.5347 5.5171 0.1382 3.7364 5.0689 58.5825 -5.2454 7.6577 -26.9492 10.6877 -17.1337 -9.8872 0.9931 2.0431 -1.4631 -3969.3281 -957.1435 -494.7935 -44.5689 72.8106 -20.9502 16.5522 -12.6489 -19.1082 -671.5045 -673.4477 -234.4241 -5.5075 -9.3875 -2.6336 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 0 208.12929999999994 AuxInfo=1/0/N:16,11,9,10,7,8,13,6,15,12,14,5,4,3,1,2/E:(3,4)(5,6)/CRV:9.3,10.3,11.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCCCCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s4;s12;s2s4s5;s3s5s13;s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.694760 0.000000 4.818979 4.630225 0.000000 2.338933 2.359245 4.167969 0.000000 4.083341 2.314355 2.318495 2.408103 0.000000 2.851360 2.802629 5.674315 1.512026 3.775995 0.000000 3.081088 3.818568 6.378437 2.532730 4.672424 1.548175 0.000000 3.060863 3.928404 6.506789 2.538551 4.786952 1.547409 2.571520 0.000000 4.370140 4.767819 7.881412 3.886174 6.044586 2.532384 1.549040 2.994651 0.000000 4.357528 4.853037 7.984582 3.889205 6.131731 2.530543 2.993514 1.549764 2.552535 0.000000 4.521249 5.506318 8.516690 4.394938 6.733276 2.962760 2.558195 2.558111 1.547720 1.547621 0.000000 1.260515 3.651330 3.769609 1.415225 2.826787 2.538931 3.153071 3.124643 4.594939 4.576138 4.954656 0.000000 2.419029 4.188276 2.451448 2.532491 2.468303 3.933374 4.593483 4.507107 6.080632 6.016591 6.482369 1.531869 0.000000 3.640642 1.258310 3.650415 1.420105 1.411428 2.493097 3.521616 3.607608 4.770036 4.831804 5.442265 2.494276 2.932761 0.000000 3.742236 3.640344 1.257740 2.914155 1.401780 4.423503 5.183359 5.261327 6.670670 6.730641 7.268051 2.598801 1.520933 2.528713 0.000000 3.059235 5.109863 3.094705 3.508545 3.469152 4.757171 5.641227 4.866937 7.006367 6.404890 7.099675 2.524472 1.563170 3.934355 2.517169 0.000000 3.903249 2.198176 5.983173 2.077045 3.829470 1.105471 2.163869 2.163336 2.762052 2.758766 3.320087 3.387542 4.604949 2.421229 4.774834 5.440653 0.000000 2.434651 4.586314 6.347326 2.807528 4.974817 2.182392 1.104355 2.845183 2.186588 3.407698 2.842088 2.897258 4.331926 4.021680 5.189905 5.327580 3.079990 0.000000 3.598026 3.604036 6.121825 2.742467 4.425081 2.184506 1.107142 3.522592 2.192694 3.987749 3.517543 3.432172 4.671854 3.388410 5.012021 5.934665 2.485665 1.788175 0.000000 3.566696 3.799818 6.345024 2.751218 4.627238 2.184370 3.523170 1.107212 3.990727 2.194456 3.518426 3.386340 4.525586 3.538469 5.146516 4.630189 2.486869 3.849991 4.349512 0.000000 2.414659 4.687186 6.489995 2.820136 5.094670 2.185218 2.846042 1.104248 3.404400 2.183279 2.835654 2.873233 4.245099 4.107057 5.279392 4.471945 3.082027 2.674708 3.852361 1.788390 0.000000 4.897714 5.636815 8.501043 4.703747 6.790027 3.493431 2.183124 3.997365 1.106629 3.514809 2.193457 5.253444 6.706504 5.597518 7.334258 7.717530 3.775245 2.501630 2.532616 5.038532 4.229507 0.000000 5.151780 4.478205 8.139196 4.180333 6.114103 2.811022 2.186207 3.409251 1.109825 2.830428 2.180977 5.149787 6.571022 4.772316 6.943394 7.529996 2.582167 3.098621 2.497845 4.222447 4.086078 1.779670 0.000000 5.140397 4.572126 8.242669 4.182919 6.203285 2.809158 3.407309 2.188226 2.831265 1.109785 2.181663 5.131976 6.508925 4.836146 7.002875 6.949669 2.578386 4.088054 4.217450 2.502733 3.097355 3.841205 2.656976 0.000000 4.878771 5.759957 8.664285 4.708328 6.922533 3.491393 3.996892 2.182755 3.514782 1.106723 2.193226 5.225658 6.607453 5.687591 7.427600 6.766574 3.771343 4.234147 5.036450 2.531964 2.497056 4.360001 3.840230 1.779370 0.000000 5.617978 6.324876 9.583774 5.439106 7.731828 3.964826 3.517584 3.517547 2.190311 2.189844 1.106997 6.057217 7.583409 6.400210 8.333411 8.181745 4.136706 3.850119 4.357735 4.358992 3.843057 2.535854 2.499944 2.500485 2.534901 0.000000 4.162301 6.122024 8.574726 4.619703 7.020579 3.379027 2.833838 2.831799 2.181500 2.180956 1.109046 4.860172 6.370565 5.843840 7.349993 6.911128 4.013797 2.669569 3.848762 3.846299 2.660303 2.505370 3.093664 3.093790 2.504481 1.781163 0.000000 2.615229 5.031410 2.686540 3.304932 3.250001 4.603152 4.948172 5.232916 6.462713 6.682524 6.941876 2.129473 1.105177 3.784967 2.129964 2.162935 5.359738 4.501588 4.936436 5.408410 4.832803 6.933575 7.050760 7.260490 7.281125 8.045713 6.706456 0.000000 5.104747 2.474132 2.531519 3.310803 1.025687 4.549251 5.438014 5.602321 6.735626 6.866432 7.497113 3.849969 3.402717 2.061137 2.083255 4.294280 4.398094 5.847138 5.076481 5.370270 6.013894 7.478749 6.668448 6.805395 7.679564 8.446762 7.874245 4.108863 0.000000 2.765743 5.810463 4.079276 3.896861 4.384794 4.923123 5.670585 4.799977 6.953673 6.270772 6.885767 2.717445 2.188702 4.632959 3.467889 1.102053 5.756095 5.182234 6.104637 4.671693 4.176203 7.605442 7.608019 6.962466 6.513164 7.954639 6.538934 2.478770 5.281149 0.000000 4.034802 5.808196 2.814454 4.439630 3.883425 5.775504 6.626668 5.956516 8.036517 7.498413 8.187331 3.477405 2.189944 4.649002 2.715943 1.102254 6.403635 6.303346 6.822158 5.679354 5.572926 8.719062 8.540520 8.014436 7.858050 9.273543 7.990531 2.485081 4.545088 1.800397 0.000000 3.476682 4.746626 3.486010 3.427879 3.397794 4.576754 5.709370 4.524371 6.967850 6.042955 6.950773 2.823659 2.217075 3.715205 2.816509 1.104566 5.121561 5.561491 6.080055 4.054697 4.288523 7.797492 7.385464 6.481755 6.344347 7.991587 6.879819 3.095982 4.147054 1.794650 1.793700 0.000000 1.0666778 0.3238315 0.2854237 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 8256 NPrTT= 42000 LenC2= 7611 LenP2D= 25461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.63D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -762.529681521070 -762.134651453072 0.395030067998 -762.860783720795 -0.726132267723 -763.011634418384 -0.150850697589 -763.026208615058 -0.014574196674 -763.028541447228 -0.002332832170 -763.028795876881 -0.000254429653 -763.028825521514 -0.000029644632 -763.028829513495 -0.000003991982 -763.028850596912 -0.000021083416 -763.028850226500 0.000000370411 -763.028850880158 -0.000000653658 -763.028850951474 -0.000000071316 -763.028850979037 -0.000000027563 -763.028850980287 -0.000000001250 -763.028850980457 -0.000000000170 -763.028850980464 -0.000000000007 -763.028850980 17 7.604862688873e+02 -4.147137421012e+03 1.440532002246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.36266451e-01 -1.66915267e-01 -4.59814502e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 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 1 0.022179568 -0.026642703 0.008471217 0.014044358 0.028375002 -0.008518838 -0.039853536 0.004055850 0.008325145 -0.007897043 0.004011920 -0.000870245 -0.009472251 0.007234783 -0.000011370 0.031944720 -0.008178080 0.001440790 0.005566851 0.004180685 0.014948495 0.001618508 -0.005832200 -0.011672554 0.003024014 0.004677592 -0.000374110 0.002889991 0.002352809 -0.001883210 0.004382717 -0.001577654 0.000449049 -0.031948115 0.016938519 -0.004751047 0.000484486 -0.001148455 0.011047570 -0.008605661 -0.019779141 0.005260314 0.023853544 -0.011614180 -0.003547767 -0.003077503 -0.007907895 -0.013033126 -0.005544763 0.005708998 -0.001211194 -0.005453702 -0.006805764 -0.003288729 -0.003516276 0.006197309 0.003528368 -0.003823077 0.003101356 -0.006119869 -0.003609768 -0.004512279 0.005672197 0.002039657 -0.000238486 0.006660047 0.003419432 0.007821124 -0.002149272 0.002904081 0.007454482 -0.002725596 0.001959686 -0.003951878 -0.005564700 0.007588723 0.000099504 -0.000245933 -0.001089262 -0.007326490 0.002270837 -0.001474721 -0.004027720 0.001047857 -0.002169557 0.008147076 -0.001169943 0.003040704 -0.004246839 0.001523303 -0.005240381 -0.000548959 0.001192589 0.001834577 0.003981715 -0.004700275 0.039853536 0.010027770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.043777315637 -763.043790286436 -0.000012970798 -763.043790274161 0.000000012275 -763.043790334931 -0.000000060770 -763.043790358498 -0.000000023568 -763.043790361624 -0.000000003126 -763.043790361699 -0.000000000075 -763.043790361701 -0.000000000002 -763.043790361704 -0.000000000004 -763.043790362 9 7.594185385917e+02 -4.096762143064e+03 1.416109998302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.09983 0.15145 1.17456 0.81403 0.79441 0.25754 0.86977 0.88111 0.72328 0.03849 0.14270 0.15767 1.17425 0.81430 0.72726 0.70728 0.94427 0.90185 0.85495 0.22686 0.19141 0.13448 0.50990 0.24738 0.51071 0.24313 0.51408 0.28331 0.51409 0.28499 0.51085 0.24415 0.51436 0.28178 0.51322 0.28941 0.51327 0.28929 0.51443 0.28200 0.51489 0.28377 0.51287 0.28738 0.50393 0.21059 0.48003 0.15378 0.50720 0.23651 0.50740 0.23508 0.50931 0.26973 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O 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 H -0.223811 -0.237696 -0.211871 -0.257133 -0.381485 0.030745 -0.428543 -0.431501 -0.397523 -0.398372 -0.393100 0.236135 -0.313481 0.210899 0.146426 -0.676918 0.242722 0.246166 0.202614 0.200924 0.245004 0.203859 0.197375 0.197440 0.203577 0.201333 0.199754 0.285486 0.366196 0.256295 0.257526 0.220958 0.00000 6.05912171e-01 -2.03213625e-01 -2.91148233e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5401 -0.5165 -0.7400 1.7850 -102.2553 -102.6202 -93.0264 1.4829 2.6934 3.7596 -2.9546 -3.3196 6.2742 1.4829 2.6934 3.7596 73.0282 -2.6248 14.3467 -29.3578 1.7925 -8.6107 -10.8513 0.4758 4.1973 0.3064 -4286.0185 -1006.5259 -473.9555 -24.7516 21.0342 -50.2758 1.4153 -38.5296 -26.4328 -717.1374 -707.1038 -238.0488 -11.8093 -12.5435 -10.6467 0 -763.0437904 3.927E-9 4.024E-5 -2.1966923,-2.4680181,4.6647104,1.1024848,2.0025091,2.7951376 C01 [X(C11H16N2O3)] 0.6059122 -0.2032136 -0.2911482 @ -0.000012718 -0.000024820 0.000003394 -0.000008925 0.000000279 -0.000123796 0.000033201 -0.000022576 -0.000069850 -0.000078208 0.000047426 -0.000082517 0.000006863 -0.000011341 -0.000097775 -0.000033092 0.000034062 0.000005063 -0.000008599 -0.000000519 0.000007156 0.000017203 -0.000005242 -0.000012165 -0.000002466 -0.000014187 0.000018616 0.000005788 -0.000001903 0.000007400 0.000004251 0.000012898 0.000015781 -0.000015785 0.000041310 -0.000021613 0.000027650 0.000035006 -0.000033124 0.000053916 -0.000064816 0.000261712 -0.000004964 0.000005427 0.000112724 0.000014625 -0.000012434 -0.000030815 0.000028502 -0.000014153 0.000007947 -0.000003543 0.000025322 -0.000016494 0.000001115 -0.000015907 -0.000006800 0.000006255 -0.000012951 0.000019481 0.000001851 0.000003944 0.000016415 0.000003797 0.000017729 -0.000002040 -0.000015979 0.000005340 0.000004248 -0.000001321 -0.000009802 0.000017674 0.000015813 0.000013741 0.000022528 -0.000014060 -0.000001707 0.000019570 -0.000010911 0.000011486 0.000011582 -0.000015238 0.000000372 -0.000028397 -0.000013860 -0.000024597 -0.000018186 0.000003406 0.000001473 0.000000887 0.000010740 -0.000006457 -0.000009238 0.000004697 -0.000012404 0.000000632 208.12929999999994 AuxInfo=1/0/N:16,11,9,10,7,8,13,6,15,12,14,5,4,3,1,2/E:(3,4)(5,6)/CRV:9.3,10.3,11.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCCCCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s4;s12;s2s4s5;s3s5s13;s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000013267 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:16,11,9,10,7,8,13,6,15,12,14,5,4,3,1,2/E:(3,4)(5,6)/CRV:9.3,10.3,11.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCCCCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s4;s12;s2s4s5;s3s5s13;s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17351.inp" -scrdir="/scratch/" chk=000013267-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 000013267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000071 0.053860 0.017273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.488349e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1158.1897937706 192 448 192 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:16,11,9,10,7,8,13,6,15,12,14,5,4,3,1,2/E:(3,4)(5,6)/CRV:9.3,10.3,11.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCCCCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s4;s12;s2s4s5;s3s5s13;s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.694760 0.000000 4.818979 4.630225 0.000000 2.338933 2.359244 4.167970 0.000000 4.083341 2.314355 2.318496 2.408103 0.000000 2.851359 2.802629 5.674315 1.512025 3.775995 0.000000 3.081088 3.818569 6.378438 2.532730 4.672424 1.548175 0.000000 3.060863 3.928404 6.506789 2.538550 4.786952 1.547410 2.571520 0.000000 4.370140 4.767820 7.881412 3.886173 6.044586 2.532384 1.549040 2.994651 0.000000 4.357528 4.853037 7.984583 3.889204 6.131731 2.530543 2.993515 1.549764 2.552535 0.000000 4.521249 5.506319 8.516690 4.394938 6.733277 2.962760 2.558195 2.558112 1.547719 1.547621 0.000000 1.260515 3.651330 3.769609 1.415226 2.826787 2.538931 3.153072 3.124644 4.594939 4.576138 4.954657 0.000000 2.419028 4.188276 2.451448 2.532492 2.468303 3.933374 4.593484 4.507107 6.080632 6.016591 6.482369 1.531869 0.000000 3.640642 1.258309 3.650416 1.420104 1.411428 2.493097 3.521616 3.607608 4.770035 4.831804 5.442265 2.494276 2.932761 0.000000 3.742236 3.640345 1.257740 2.914156 1.401780 4.423503 5.183359 5.261327 6.670671 6.730641 7.268052 2.598802 1.520934 2.528714 0.000000 3.059235 5.109863 3.094704 3.508545 3.469152 4.757170 5.641227 4.866937 7.006367 6.404889 7.099674 2.524471 1.563170 3.934355 2.517169 0.000000 3.903249 2.198177 5.983174 2.077045 3.829471 1.105471 2.163869 2.163335 2.762052 2.758765 3.320087 3.387542 4.604949 2.421229 4.774834 5.440653 0.000000 2.434651 4.586314 6.347326 2.807528 4.974817 2.182392 1.104355 2.845183 2.186588 3.407699 2.842089 2.897258 4.331926 4.021680 5.189905 5.327579 3.079990 0.000000 3.598026 3.604035 6.121825 2.742467 4.425080 2.184506 1.107142 3.522593 2.192695 3.987750 3.517544 3.432171 4.671853 3.388409 5.012021 5.934664 2.485665 1.788175 0.000000 3.566695 3.799819 6.345025 2.751218 4.627239 2.184370 3.523170 1.107211 3.990727 2.194456 3.518426 3.386340 4.525586 3.538469 5.146517 4.630189 2.486868 3.849991 4.349512 0.000000 2.414659 4.687187 6.489995 2.820136 5.094670 2.185218 2.846042 1.104249 3.404399 2.183279 2.835654 2.873234 4.245099 4.107057 5.279393 4.471944 3.082027 2.674708 3.852360 1.788390 0.000000 4.897714 5.636815 8.501044 4.703746 6.790027 3.493431 2.183123 3.997365 1.106629 3.514809 2.193457 5.253444 6.706504 5.597517 7.334258 7.717529 3.775245 2.501630 2.532616 5.038532 4.229506 0.000000 5.151780 4.478205 8.139197 4.180333 6.114104 2.811023 2.186207 3.409252 1.109825 2.830428 2.180977 5.149787 6.571022 4.772316 6.943394 7.529996 2.582167 3.098622 2.497845 4.222447 4.086078 1.779670 0.000000 5.140397 4.572127 8.242669 4.182919 6.203285 2.809159 3.407310 2.188227 2.831264 1.109785 2.181662 5.131976 6.508925 4.836146 7.002876 6.949669 2.578386 4.088054 4.217451 2.502733 3.097356 3.841204 2.656976 0.000000 4.878771 5.759957 8.664285 4.708328 6.922533 3.491394 3.996893 2.182756 3.514782 1.106724 2.193226 5.225658 6.607453 5.687591 7.427601 6.766574 3.771343 4.234148 5.036451 2.531964 2.497056 4.360001 3.840231 1.779371 0.000000 5.617978 6.324876 9.583774 5.439105 7.731828 3.964826 3.517584 3.517547 2.190310 2.189845 1.106997 6.057217 7.583409 6.400209 8.333411 8.181745 4.136706 3.850119 4.357735 4.358992 3.843057 2.535853 2.499944 2.500484 2.534901 0.000000 4.162301 6.122024 8.574726 4.619703 7.020578 3.379027 2.833837 2.831799 2.181499 2.180956 1.109046 4.860172 6.370565 5.843839 7.349993 6.911127 4.013796 2.669569 3.848762 3.846298 2.660302 2.505370 3.093664 3.093790 2.504481 1.781164 0.000000 2.615229 5.031410 2.686540 3.304933 3.250001 4.603151 4.948172 5.232916 6.462713 6.682524 6.941876 2.129473 1.105177 3.784967 2.129965 2.162935 5.359739 4.501588 4.936435 5.408410 4.832803 6.933575 7.050761 7.260490 7.281126 8.045713 6.706456 0.000000 5.104747 2.474131 2.531520 3.310803 1.025687 4.549251 5.438014 5.602321 6.735626 6.866432 7.497113 3.849969 3.402717 2.061138 2.083255 4.294280 4.398094 5.847138 5.076480 5.370270 6.013894 7.478749 6.668448 6.805396 7.679565 8.446761 7.874245 4.108863 0.000000 2.765744 5.810463 4.079276 3.896862 4.384794 4.923123 5.670585 4.799977 6.953674 6.270772 6.885767 2.717445 2.188702 4.632959 3.467890 1.102053 5.756095 5.182234 6.104637 4.671693 4.176203 7.605443 7.608019 6.962466 6.513164 7.954640 6.538934 2.478770 5.281149 0.000000 4.034802 5.808196 2.814454 4.439630 3.883426 5.775503 6.626668 5.956516 8.036517 7.498413 8.187331 3.477405 2.189944 4.649003 2.715943 1.102254 6.403635 6.303346 6.822158 5.679354 5.572926 8.719061 8.540521 8.014437 7.858050 9.273543 7.990531 2.485081 4.545089 1.800396 0.000000 3.476682 4.746626 3.486010 3.427879 3.397795 4.576753 5.709371 4.524371 6.967850 6.042954 6.950773 2.823659 2.217076 3.715206 2.816510 1.104566 5.121561 5.561491 6.080055 4.054697 4.288523 7.797491 7.385465 6.481755 6.344347 7.991587 6.879819 3.095982 4.147054 1.794650 1.793700 0.000000 C11H16N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:16,11,9,10,7,8,13,6,15,12,14,5,4,3,1,2/E:(3,4)(5,6)/CRV:9.3,10.3,11.3,14.1,15.1,16.1/rA:32O1O1O1NNCCCCCCC3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s1s4;s12;s2s4s5;s3s5s13;s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0666778 0.3238315 0.2854237 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= 8256 NPrTT= 42000 LenC2= 7611 LenP2D= 25461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.63D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -762.544542150322 -761.982545257976 0.561996892346 -762.691001912047 -0.708456654071 -763.037612076041 -0.346610163994 -763.042012140503 -0.004400064463 -763.043417870742 -0.001405730238 -763.043611478542 -0.000193607800 -763.043682623532 -0.000071144990 -763.043697689326 -0.000015065794 -763.043749744464 -0.000052055138 -763.043749199956 0.000000544508 -763.043750110366 -0.000000910410 -763.043750135515 -0.000000025149 -763.043750184866 -0.000000049351 -763.043750187351 -0.000000002484 -763.043750187705 -0.000000000354 -763.043750187709 -0.000000000004 -763.043750187748 -0.000000000040 -763.043750188 18 7.594186402573e+02 -4.096762121714e+03 1.416109937498e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256520. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.00D-15 1.01D-09 XBig12= 2.37D+02 7.89D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.00D-15 1.01D-09 XBig12= 1.27D+02 2.47D+00. 96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 3.86D-01 7.19D-02. 96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 3.26D-04 1.50D-03. 59 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 8.07D-08 2.18D-05. 9 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 6.25D-12 4.20D-07. 2 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 1.24D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 454 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.657 -3.079 134.790 -2.573 4.571 103.078 273.300 -10.014 282.280 -12.416 35.394 171.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1990.100S 2017-04-21T01:45:57.000+02:00 -18.77622 -18.77388 -18.77038 -14.07752 -14.07384 -10.07026 -10.04206 -10.03778 -9.95366 -9.94933 -9.91716 -9.89704 -9.89636 -9.89624 -9.89573 -9.89262 -1.01302 -0.98484 -0.98200 -0.89753 -0.86861 -0.76235 -0.74874 -0.68220 -0.67451 -0.64297 -0.61705 -0.60941 -0.56475 -0.55415 -0.53495 -0.50708 -0.49535 -0.45894 -0.44998 -0.42601 -0.41489 -0.40765 -0.40075 -0.39718 -0.39403 -0.38834 -0.38277 -0.37953 -0.35976 -0.35211 -0.34784 -0.34155 -0.33647 -0.32388 -0.31284 -0.30311 -0.28586 -0.27620 -0.27514 -0.26816 -0.26035 -0.24833 -0.24579 -0.22339 -0.09762 -0.06146 -0.01067 0.04530 0.07031 0.07902 0.09502 0.09882 0.09972 0.10720 0.10904 0.11585 0.12075 0.12390 0.13011 0.14515 0.14731 0.15091 0.16345 0.16453 0.16942 0.17320 0.18061 0.18422 0.18919 0.19158 0.19953 0.20252 0.20841 0.21447 0.21996 0.22421 0.23653 0.23851 0.24960 0.27515 0.28204 0.29482 0.29754 0.30014 0.30311 0.31529 0.32161 0.32379 0.34507 0.35581 0.35975 0.36564 0.36774 0.39006 0.39416 0.40031 0.40871 0.42399 0.43320 0.44015 0.44904 0.46490 0.46733 0.47304 0.48000 0.48674 0.49641 0.50001 0.51885 0.55647 0.56613 0.61069 0.62234 0.63409 0.65685 0.67609 0.68783 0.70975 0.71981 0.73596 0.76399 0.78035 0.78793 0.80904 0.83290 0.83416 0.85854 0.86497 0.89091 0.91497 0.92110 0.93427 0.94552 0.96027 0.96830 1.00395 1.01050 1.01595 1.02771 1.08511 1.09820 1.10473 1.11593 1.12159 1.14727 1.16374 1.18049 1.19679 1.21104 1.22921 1.26717 1.29371 1.36330 1.38727 1.39942 1.43324 1.54970 1.65549 1.68361 1.72109 22.31863 22.39231 22.46303 22.48559 22.58721 22.59605 22.60026 22.63626 22.66238 22.66917 22.67866 31.43725 31.50093 41.51233 41.52817 41.55375 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O 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 H -0.223830 -0.237715 -0.211860 -0.257241 -0.381423 0.031176 -0.428717 -0.431702 -0.397588 -0.398422 -0.393006 0.236123 -0.313483 0.210948 0.146411 -0.676958 0.242656 0.246187 0.202622 0.200948 0.245027 0.203875 0.197393 0.197439 0.203578 0.201326 0.199739 0.285481 0.366198 0.256314 0.257538 0.220968 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C C C C C C C -0.223830 -0.237715 -0.211860 -0.257241 -0.015226 0.273832 0.020092 0.014273 0.003681 0.002595 0.008058 0.236123 -0.028002 0.210948 0.146411 0.057861 0.00000 -5.94271249e-01 -2.39311190e-01 2.87769410e-01 1.72657067e+02 -3.07882751e+00 1.34789977e+02 -2.57253283e+00 4.57061240e+00 1.03078252e+02 -19.8471 -6.7382 -0.0008 -0.0007 -0.0004 5.6179 26.3673 40.5344 60.9960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3613 39.9114 60.9772 80.8691 149.9855 158.8284 205.1070 217.8337 224.1415 235.6082 250.6287 255.8070 334.5934 362.7880 397.0836 407.7498 444.1056 446.6361 470.2388 483.7988 531.2213 597.2563 630.6330 669.7135 709.3414 712.2508 748.8958 781.3091 793.6504 812.1459 843.4766 865.8122 894.2513 900.4879 923.3522 938.7656 1000.3743 1044.0005 1048.0466 1050.3176 1058.0765 1062.8768 1078.0626 1099.8280 1109.4619 1163.2943 1199.0702 1215.6542 1249.9532 1254.0741 1260.8704 1265.5748 1285.9031 1308.8572 1316.0089 1329.3851 1333.6049 1341.6604 1347.9503 1349.0440 1350.1749 1371.9528 1381.5552 1400.6065 1464.1693 1466.4703 1471.3703 1473.7413 1476.5501 1478.7251 1487.1183 1592.9694 1647.8969 1653.9716 2970.0278 2971.0344 2974.8487 2994.5424 2996.7707 2998.7416 3028.8260 3033.7788 3034.8902 3037.9377 3043.9431 3066.2459 3074.3079 3102.9647 3120.2540 3516.8816 3.2283 7.3531 4.1534 3.5301 8.3572 5.4320 3.3027 2.8445 1.8165 1.4685 4.2674 2.2879 1.8202 11.5424 4.4931 10.2416 3.6773 3.6355 2.2749 5.7717 2.8367 7.7150 4.4931 2.7707 7.4612 4.8207 2.8491 1.7152 1.4239 2.9845 1.9747 2.0079 2.1851 1.6373 1.6943 2.3586 2.4074 1.8942 3.2520 2.0091 2.5933 1.1594 1.3590 2.8130 2.6168 2.5103 1.6262 3.4896 1.3713 1.2994 1.2746 1.3822 1.4631 1.3398 2.8739 1.8758 1.3468 1.4496 1.4617 2.7455 1.5046 1.6383 1.2199 1.6334 1.0873 1.0877 1.0848 1.0488 1.0839 1.0606 1.0912 9.9165 5.7147 9.9339 1.0631 1.0630 1.0621 1.0619 1.0629 1.0347 1.0858 1.0985 1.0949 1.0828 1.1031 1.1016 1.0995 1.1005 1.1024 1.0767 0.0012 0.0069 0.0091 0.0136 0.1108 0.0807 0.0819 0.0795 0.0538 0.0480 0.1579 0.0882 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