Gaussian 09 GINC-KIMIK2073 CBGUSER 000208319 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.1686999999999 0 1 AuxInfo=1/0/N:11,13,14,12,19,17,18,15,16,7,10,6,8,9,5,3,4,1,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:36O1O1NNNC3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s4s6;s2s3s4;s4;s7;s3;s5;s5;s10;s10;s15;s16;s17s18;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7529.inp" -scrdir="/scratch/" chk=000208319.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208319 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 4 5 5 5 6 6 7 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 8 9 7 9 12 8 9 10 6 13 14 7 8 11 15 16 20 21 22 23 24 25 26 27 28 29 30 31 17 32 18 33 19 34 19 35 36 1.2124 1.2161 1.4074 1.4373 1.487 1.4565 1.4195 1.4627 1.4558 1.4958 1.4958 1.3727 1.4657 1.4896 1.4039 1.404 1.0992 1.0992 1.111 1.1022 1.1021 1.1116 1.1004 1.1005 1.1038 1.1006 1.1003 1.1037 1.3969 1.0902 1.3967 1.0899 1.3986 1.0894 1.3987 1.0893 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 9 6 6 13 5 5 7 3 3 6 1 1 4 2 2 3 4 4 15 7 7 7 20 20 21 3 3 3 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 12 12 9 10 10 13 14 14 7 8 8 6 11 11 4 6 6 3 4 4 15 16 16 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 17 32 32 18 33 33 19 34 34 19 35 35 18 36 36 123.2678 120.5903 116.1417 123.3241 119.3335 117.3419 110.6703 110.7228 110.9238 117.5473 119.4372 123.0154 119.0503 117.4725 123.4772 118.2674 126.591 115.141 119.678 124.1402 116.1815 119.1875 119.7511 121.0601 112.3394 112.2795 110.7581 108.358 106.3729 106.3846 110.8072 110.8427 110.1434 109.6706 107.6367 107.6345 109.2996 108.5652 114.204 107.8805 108.2557 108.4586 108.5405 109.3071 114.1847 107.878 108.4458 108.308 119.0027 120.567 120.4106 119.0239 120.6451 120.3157 120.4729 119.5178 120.0094 120.4562 119.5366 120.0072 119.9831 120.0114 120.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 12 7 7 12 12 7 7 7 9 9 9 9 9 10 10 8 8 10 10 8 8 9 9 13 13 14 14 6 6 6 14 14 14 6 6 6 13 13 13 5 5 8 8 5 5 7 7 3 3 3 6 6 6 4 4 16 16 4 4 15 15 10 10 32 32 10 10 33 33 15 15 34 34 16 16 35 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 9 9 9 9 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 11 6 11 2 4 2 4 23 24 25 23 24 25 1 6 1 6 2 3 2 3 15 16 15 16 7 8 7 8 26 27 28 26 27 28 29 30 31 29 30 31 3 11 3 11 1 4 1 4 20 21 22 20 21 22 17 32 17 32 18 33 18 33 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 36 0.7997 -179.1901 -179.3683 0.6419 178.4345 -1.3814 -1.4044 178.7796 60.6222 -61.3823 179.6102 -119.5342 118.4613 -0.5463 -179.1266 0.6054 1.1354 -179.1326 -179.1816 0.6252 0.5613 -179.6319 -48.193 131.4017 132.0535 -48.3518 118.6393 -61.4273 -117.9366 61.9968 -56.5733 -174.0112 64.8469 -179.8813 62.6809 -58.4611 173.9522 56.5272 -64.953 -62.7701 179.805 58.3248 -179.4693 0.52 0.5999 -179.4109 -1.4816 178.8124 178.448 -1.2581 60.5491 -61.8861 179.3438 -119.4403 118.1245 -0.6456 179.3782 0.9844 -0.211 -178.6048 -179.6774 1.7368 -0.0905 -178.6762 0.3394 -179.5992 178.7358 -1.2029 0.2674 -179.6834 178.8579 -1.0929 -0.1671 179.8428 179.7713 -0.2189 -0.1416 179.8485 179.809 -0.2009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 190 216 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9985 LenP2D= 32374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.24D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00417 0.00425 0.00450 0.00785 0.00836 0.00958 0.01054 0.01130 0.01180 0.01338 0.01518 0.01546 0.01830 0.01850 0.01950 0.02054 0.02083 0.02091 0.02106 0.02107 0.02119 0.02121 0.02125 0.04186 0.04602 0.06909 0.06916 0.07127 0.07193 0.07384 0.07411 0.07590 0.07626 0.15020 0.15201 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16010 0.16038 0.16086 0.16122 0.18811 0.20208 0.21166 0.22004 0.22181 0.23368 0.24641 0.24988 0.24999 0.25000 0.25011 0.25039 0.25247 0.25966 0.28922 0.31948 0.32460 0.32675 0.32834 0.32912 0.33260 0.33300 0.33454 0.33471 0.33612 0.33624 0.33639 0.33673 0.33766 0.33800 0.33935 0.34615 0.34801 0.34888 0.34907 0.35006 0.35179 0.36001 0.36753 0.36972 0.39172 0.41398 0.41730 0.42828 0.45009 0.45772 0.45872 0.47010 0.47731 0.49725 0.80269 0.97820 RFO step: Lambda=-2.56148087D-07. 1 2 3 0.00119648 0.00000116 0.00000000 0.00000126 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.39236 2.38506 2.65375 2.69185 2.79893 2.73951 2.67182 2.75894 2.72200 2.80653 2.80627 2.62551 2.77757 2.84918 2.66726 2.66774 2.08966 2.09013 2.07956 2.08433 2.08548 2.07774 2.08661 2.08985 2.09958 2.08994 2.08671 2.09989 2.66789 2.06656 2.66726 2.06738 2.67164 2.06994 2.67238 2.06995 2.07047 2.15068 2.10780 2.02470 2.17543 2.06064 2.04711 1.99760 1.99909 1.97455 2.09797 2.08152 2.10369 2.10481 2.05778 2.12060 2.10214 2.16429 2.01675 2.12186 2.14648 2.01484 2.08516 2.09134 2.10659 1.94969 1.95007 1.87365 1.87512 1.90929 1.90570 1.93195 1.93503 1.87328 1.90752 1.90933 1.90623 1.91132 1.89849 1.96930 1.88653 1.89799 1.89848 1.89891 1.91164 1.96907 1.88620 1.89748 1.89879 2.08553 2.09225 2.10527 2.08607 2.09231 2.10466 2.09899 2.08718 2.09702 2.09845 2.08757 2.09717 2.09072 2.09638 2.09608 0.01027 -3.13114 -3.13606 0.00571 3.13158 -0.01363 -0.00548 3.13250 1.02757 -1.09240 3.11018 -2.11843 2.04479 -0.03582 -3.13255 0.01259 0.01478 -3.12326 3.13955 0.00163 -0.00773 3.13753 -1.04684 2.07995 2.10006 -1.05633 1.99136 -1.15148 -1.97045 1.16990 -0.89291 -2.95120 1.22372 3.05740 0.99912 -1.10915 2.94510 0.88679 -1.23094 -1.00593 -3.06424 1.10122 -3.13726 0.00415 0.00559 -3.13619 -0.01116 3.12675 3.12918 -0.01609 1.02629 -1.07491 3.11937 -2.11512 2.06687 -0.02204 3.12803 0.00326 0.00137 -3.12340 -3.13264 0.02661 -0.00603 -3.12997 0.00299 -3.13706 3.12763 -0.01242 0.00635 -3.13456 3.13016 -0.01074 -0.00266 3.13962 3.13739 -0.00352 -0.00205 3.13886 3.13885 -0.00342 0.00022 0.00005 0.00000 -0.00017 -0.00003 0.00000 0.00008 0.00002 0.00004 0.00007 0.00006 -0.00004 -0.00001 0.00005 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00004 -0.00006 -0.00006 0.00004 0.00002 0.00002 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00005 0.00002 0.00003 0.00002 0.00002 -0.00004 0.00000 -0.00001 -0.00004 -0.00001 0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00014 -0.00008 -0.00007 0.00002 0.00008 -0.00011 -0.00010 -0.00007 0.00003 0.00002 0.00005 -0.00014 0.00009 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 -0.00005 0.00002 0.00003 0.00006 0.00005 0.00006 0.00001 0.00001 -0.00002 0.00002 0.00004 -0.00006 -0.00006 0.00002 0.00002 0.00002 -0.00009 0.00007 0.00004 0.00001 -0.00004 -0.00008 -0.00005 -0.00012 -0.00007 0.00015 0.00018 -0.00001 -0.00003 0.00000 -0.00007 0.00005 0.00007 -0.00003 -0.00004 -0.00005 0.00003 0.00004 0.00006 -0.00004 -0.00003 -0.00005 0.00003 0.00005 0.00005 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00004 0.00011 0.00014 0.00011 -0.00008 0.00002 -0.00017 0.00018 0.00029 0.00023 0.00027 0.00038 0.00032 -0.00016 -0.00018 0.00007 0.00005 -0.00002 0.00017 -0.00025 -0.00006 -0.00057 -0.00040 -0.00036 -0.00018 -0.00014 -0.00009 0.00006 0.00011 0.00005 0.00005 0.00004 -0.00015 -0.00015 -0.00016 -0.00006 -0.00005 -0.00006 0.00015 0.00015 0.00015 0.00003 0.00000 -0.00002 -0.00005 0.00003 0.00005 0.00008 0.00010 0.00006 0.00024 0.00012 0.00009 0.00027 0.00016 0.00005 0.00002 -0.00013 -0.00016 -0.00005 -0.00006 0.00013 0.00012 0.00005 0.00004 0.00007 0.00006 -0.00004 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00005 -0.00001 -0.00004 0.00001 -0.00007 -0.00001 0.00007 -0.00011 0.00009 -0.00039 -0.00007 -0.00036 0.00029 0.00019 -0.00004 0.00001 -0.00002 -0.00017 0.00023 0.00004 0.00001 -0.00003 -0.00004 0.00003 0.00005 -0.00007 0.00005 0.00008 -0.00005 0.00004 0.00001 0.00003 -0.00004 0.00004 -0.00004 -0.00004 -0.00006 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00004 0.00014 -0.00018 -0.00007 0.00018 -0.00011 0.00038 0.00032 0.00026 -0.00003 0.00008 -0.00006 -0.00001 -0.00001 0.00001 0.00024 -0.00029 0.00005 -0.00008 0.00004 0.00004 0.00003 -0.00002 0.00000 0.00009 -0.00009 -0.00005 -0.00005 0.00023 -0.00012 -0.00005 0.00005 0.00010 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0.00031 -0.00002 -0.00025 0.00132 0.00109 0.00083 0.00089 0.00084 -0.00052 -0.00046 -0.00051 -0.00081 -0.00082 -0.00081 0.00057 0.00056 0.00056 -0.00004 0.00017 0.00019 0.00041 0.00004 0.00003 -0.00019 -0.00020 -0.00205 -0.00180 -0.00168 -0.00226 -0.00201 -0.00189 0.00020 0.00021 -0.00039 -0.00039 -0.00012 -0.00019 0.00047 0.00041 0.00015 0.00011 0.00014 0.00010 -0.00030 -0.00009 -0.00024 -0.00002 0.00002 -0.00010 0.00006 -0.00006 0.00006 0.00018 -0.00016 -0.00004 2.39259 2.38509 2.65377 2.69139 2.79887 2.73923 2.67199 2.75903 2.72188 2.80658 2.80628 2.62539 2.77766 2.84930 2.66727 2.66769 2.08962 2.09016 2.07961 2.08427 2.08552 2.07782 2.08655 2.08989 2.09959 2.08996 2.08665 2.09993 2.66782 2.06653 2.66719 2.06738 2.67159 2.06994 2.67235 2.06995 2.07047 2.15068 2.10794 2.02455 2.17530 2.06084 2.04703 1.99804 1.99947 1.97486 2.09796 2.08161 2.10361 2.10482 2.05781 2.12055 2.10233 2.16403 2.01682 2.12180 2.14642 2.01496 2.08523 2.09132 2.10655 1.94970 1.94992 1.87348 1.87500 1.90968 1.90576 1.93189 1.93505 1.87337 1.90735 1.90950 1.90618 1.91133 1.89849 1.96928 1.88649 1.89800 1.89852 1.89896 1.91166 1.96899 1.88618 1.89749 1.89882 2.08555 2.09229 2.10522 2.08609 2.09231 2.10464 2.09900 2.08715 2.09703 2.09847 2.08754 2.09718 2.09069 2.09640 2.09609 0.01037 -3.13125 -3.13634 0.00523 3.13154 -0.01398 -0.00516 3.13250 1.02486 -1.09487 3.10770 -2.12150 2.04196 -0.03866 -3.13263 0.01252 0.01498 -3.12305 3.13957 0.00197 -0.00800 3.13759 -1.04738 2.08000 2.09979 -1.05602 1.99134 -1.15173 -1.96913 1.17099 -0.89208 -2.95031 1.22456 3.05688 0.99866 -1.10966 2.94429 0.88597 -1.23176 -1.00536 -3.06368 1.10178 -3.13730 0.00432 0.00579 -3.13578 -0.01112 3.12677 3.12899 -0.01630 1.02424 -1.07671 3.11769 -2.11738 2.06486 -0.02392 3.12823 0.00347 0.00098 -3.12378 -3.13276 0.02642 -0.00556 -3.12957 0.00314 -3.13696 3.12777 -0.01232 0.00605 -3.13464 3.12993 -0.01076 -0.00264 3.13952 3.13745 -0.00358 -0.00199 3.13904 3.13870 -0.00346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000028 0.005500 0.001196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.271388e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 4 5 5 5 6 6 7 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 8 9 7 9 12 8 9 10 6 13 14 7 8 11 15 16 20 21 22 23 24 25 26 27 28 29 30 31 17 32 18 33 19 34 19 35 36 1.266 1.2621 1.4043 1.4245 1.4811 1.4497 1.4139 1.46 1.4404 1.4852 1.485 1.3894 1.4698 1.5077 1.4115 1.4117 1.1058 1.106 1.1005 1.103 1.1036 1.0995 1.1042 1.1059 1.1111 1.1059 1.1042 1.1112 1.4118 1.0936 1.4115 1.094 1.4138 1.0954 1.4142 1.0954 1.0956 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 8 8 9 6 6 13 5 5 7 3 3 6 1 1 4 2 2 3 4 4 15 7 7 7 20 20 21 3 3 3 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 12 12 9 10 10 13 14 14 7 8 8 6 11 11 4 6 6 3 4 4 15 16 16 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 17 32 32 18 33 33 19 34 34 19 35 35 18 36 36 123.2249 120.7678 116.0067 124.6427 118.0658 117.2907 114.454 114.5396 113.1331 120.2051 119.2621 120.5328 120.5967 117.902 121.5012 120.4436 124.0046 115.5515 121.5735 122.9841 115.4421 119.471 119.8248 120.6987 111.7091 111.7305 107.3523 107.4366 109.3942 109.1888 110.6928 110.869 107.3308 109.2929 109.3964 109.2189 109.5106 108.7757 112.8326 108.0905 108.7466 108.7746 108.7994 109.5291 112.8195 108.0715 108.7173 108.7926 119.4922 119.8773 120.6233 119.5231 119.8808 120.5883 120.2632 119.5864 120.1503 120.2323 119.6089 120.1589 119.7894 120.1139 120.0967 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 12 12 7 7 12 12 7 7 7 9 9 9 9 9 10 10 8 8 10 10 8 8 9 9 13 13 14 14 6 6 6 14 14 14 6 6 6 13 13 13 5 5 8 8 5 5 7 7 3 3 3 6 6 6 4 4 16 16 4 4 15 15 10 10 32 32 10 10 33 33 15 15 34 34 16 16 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 9 9 9 9 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 11 6 11 2 4 2 4 23 24 25 23 24 25 1 6 1 6 2 3 2 3 15 16 15 16 7 8 7 8 26 27 28 26 27 28 29 30 31 29 30 31 3 11 3 11 1 4 1 4 20 21 22 20 21 22 17 32 17 32 18 33 18 33 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 0.5883 -179.4013 -179.6832 0.3271 179.4262 -0.7809 -0.3142 179.4788 58.8757 -62.5897 178.2004 -121.3771 117.1576 -2.0524 -179.4817 0.7214 0.847 -178.9499 179.8832 0.0935 -0.4432 179.7671 -59.9796 119.1724 120.3248 -60.5233 114.0965 -65.9748 -112.8984 67.0302 -51.1601 -169.091 70.114 175.1762 57.2453 -63.5497 168.7416 50.8093 -70.5278 -57.6356 -175.5679 63.095 -179.7517 0.2375 0.3206 -179.6902 -0.6394 179.1494 179.289 -0.9221 58.8021 -61.5878 178.7269 -121.1874 118.4227 -1.2626 179.2231 0.187 0.0788 -178.9574 -179.4869 1.5245 -0.3456 -179.3342 0.1713 -179.7405 179.2001 -0.7117 0.3638 -179.5969 179.3451 -0.6156 -0.1521 179.8869 179.7592 -0.2018 -0.1174 179.8436 179.8431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:11,13,14,12,19,17,18,15,16,7,10,6,8,9,5,3,4,1,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:36O1O1NNNC3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s4s6;s2s3s4;s4;s7;s3;s5;s5;s10;s10;s15;s16;s17s18;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.622760 0.000000 4.065278 2.296876 0.000000 2.294246 2.330498 2.425109 0.000000 2.918897 5.531253 3.715565 3.811586 0.000000 2.395111 4.076711 2.396109 2.466464 1.455802 0.000000 3.624139 3.590443 1.407423 2.837480 2.419101 1.372689 0.000000 1.212355 3.655924 2.854739 1.456463 2.522897 1.465701 2.495002 0.000000 3.602505 1.216077 1.437333 1.419457 4.317862 2.862472 2.503226 2.531340 0.000000 2.755112 2.789205 3.759240 1.462724 5.038712 3.819204 4.300100 2.519561 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4.961609 3.784960 2.508756 4.332281 2.464355 4.918614 2.868180 0.000000 3.143454 6.352874 4.680662 4.437838 1.485152 2.460003 3.490064 3.123077 5.125608 5.462284 3.896678 5.903601 0.000000 3.152975 6.369099 4.678068 4.456416 1.485015 2.461068 3.482140 3.133892 5.138215 5.494018 3.876818 5.893140 2.478683 0.000000 2.978398 3.832086 4.727655 2.480188 5.494613 4.480445 5.114403 3.101428 3.535915 1.411451 6.595756 5.929911 6.033680 5.617923 0.000000 3.831397 2.998104 4.407085 2.484860 5.998343 4.792829 5.107219 3.571103 3.076085 1.411705 6.569347 5.393919 6.234079 6.678662 2.453487 0.000000 4.115554 4.784841 6.026053 3.772069 6.812282 5.846918 6.492177 4.425391 4.737831 2.438716 7.984133 7.149760 7.218908 6.890828 1.411786 2.827230 0.000000 4.770039 4.146253 5.777569 3.775139 7.225158 6.089832 6.486422 4.766699 4.404835 2.439033 7.962199 6.711220 7.389323 7.779052 2.827860 1.411455 2.446459 0.000000 4.890028 4.917156 6.470941 4.279075 7.580658 6.537539 7.082187 5.115914 5.092382 2.819165 8.587988 7.490402 7.827521 7.874404 2.450242 2.449915 1.413770 1.414163 0.000000 5.626888 5.032970 2.810661 4.809819 3.676249 3.271570 2.174723 4.534069 4.170778 6.237914 1.105799 2.817011 4.372610 4.825900 7.225279 6.837226 8.572125 8.248398 9.025775 0.000000 5.604061 5.062969 2.830177 4.814568 3.650262 3.256384 2.175180 4.520816 4.190783 6.247341 1.106049 2.851064 4.823282 4.312587 6.964262 7.125523 8.359045 8.492690 9.041264 1.783010 0.000000 4.893594 5.711085 3.386073 4.789660 2.345088 2.565524 2.115164 4.033094 4.601239 6.228374 1.100457 3.951827 3.264017 3.256361 6.954453 7.097464 8.347440 8.467035 9.022594 1.800547 1.798463 0.000000 6.081872 3.522150 2.136544 4.392093 5.156461 4.128627 2.817409 4.836844 3.210383 5.605361 2.810516 1.102978 6.273768 5.898959 6.445596 6.246858 7.705894 7.538754 8.189800 2.928338 2.368743 3.874728 0.000000 6.095652 3.476076 2.139207 4.380512 5.187542 4.151629 2.845266 4.846951 3.186181 5.579771 2.859207 1.103587 5.939944 6.295981 6.712088 5.894902 7.917184 7.237825 8.149006 2.383501 3.022083 3.913001 1.799668 0.000000 5.990988 2.183825 2.091134 3.853224 5.812457 4.517550 3.387511 4.761919 2.444508 4.773801 3.949290 1.099494 6.717806 6.699921 5.792119 5.076251 6.880532 6.288847 7.098239 3.882908 3.902541 5.019800 1.797481 1.796004 0.000000 3.632608 6.131799 4.460076 4.468192 2.126096 2.663514 3.379785 3.380552 4.969557 5.532672 3.709296 5.561315 1.104186 3.423642 6.331241 6.101412 7.502260 7.312407 7.939880 3.911037 4.758538 3.217656 6.053646 5.418571 6.367995 0.000000 4.083855 7.397813 5.597152 5.505890 2.118012 3.384167 4.308349 4.157083 6.158551 6.532566 4.407564 6.732481 1.105902 2.700419 7.022923 7.329103 8.194460 8.460293 8.851069 4.868054 5.267066 3.556561 6.998847 6.712189 7.617892 1.789025 0.000000 2.580571 6.439598 5.108672 4.312341 2.172718 2.857862 4.091411 2.975630 5.256874 5.078893 4.781005 6.453098 1.111051 2.813579 5.529695 5.811719 6.589695 6.830602 7.177528 5.281786 5.687115 4.262040 6.907235 6.575998 7.147187 1.800615 1.802323 0.000000 4.094356 7.410763 5.593095 5.521370 2.118231 3.384637 4.299907 4.166533 6.168207 6.560391 4.386526 6.720549 2.703810 1.105947 6.675383 7.708228 7.912905 8.801098 8.894694 5.270930 4.804820 3.545767 6.665220 7.022706 7.599799 3.686855 2.452260 3.143398 0.000000 3.641315 6.156313 4.453170 4.494608 2.126251 2.662852 3.364794 3.392790 4.987753 5.580215 3.675464 5.541061 3.424103 1.104239 5.632794 6.853077 6.948078 7.967500 8.012174 4.737360 3.832115 3.207842 5.370418 6.066558 6.333587 4.237586 3.686599 3.828093 1.788888 0.000000 2.595971 6.462882 5.111137 4.338352 2.172564 2.862253 4.088033 2.992232 5.275810 5.121060 4.766209 6.447779 2.809903 1.111214 5.036412 6.330344 6.200978 7.290151 7.237534 5.697070 5.225746 4.256973 6.543647 6.930966 7.134493 3.826633 3.132779 2.691468 1.801846 1.801308 0.000000 2.773827 4.242616 4.723467 2.693904 5.081014 4.203802 4.918427 2.958558 3.753136 2.173913 6.322603 5.965232 5.784905 4.951513 1.093574 3.440961 2.182186 3.921333 3.444463 7.087371 6.599469 6.593938 6.315383 6.813701 5.957977 6.244504 6.691981 5.335045 5.996778 4.861184 4.334309 0.000000 4.252481 2.795045 4.132194 2.701791 6.014790 4.780886 4.905395 3.789418 2.940957 2.174539 6.273626 4.972767 6.165205 6.907395 3.441383 1.094009 3.921163 2.181877 3.444484 6.369886 6.893392 6.861724 5.939046 5.301388 4.645083 5.842166 7.265702 5.860126 7.899472 7.116723 6.703987 4.338931 0.000000 4.697269 5.708193 6.865276 4.650316 7.394410 6.540655 7.254597 5.146752 5.635860 3.430201 8.716122 7.995976 7.840085 7.267960 2.172558 3.922581 1.095364 3.440723 2.180411 9.385520 9.029110 9.021804 8.458663 8.819460 7.745782 8.239696 8.749923 7.168365 8.250047 7.281109 6.484653 2.509718 5.016510 0.000000 5.694615 4.734894 6.473440 4.654774 8.062769 6.924519 7.245496 5.663988 5.131999 3.430611 8.680389 7.287168 8.120232 8.718640 3.923221 2.172509 3.440727 1.095372 2.180863 8.854856 9.247517 9.218436 8.184454 7.710944 6.790375 7.933332 9.191650 7.562015 9.720626 8.947589 8.258592 5.016688 2.509399 4.348640 0.000000 5.872168 5.904026 7.550981 5.374715 8.623311 7.615821 8.177811 6.181866 6.161010 3.914811 9.683599 8.532071 8.819232 8.869333 3.442683 3.442291 2.180253 2.180423 1.095645 10.113932 10.130836 10.112323 9.231242 9.187063 8.086809 8.940807 9.823246 8.112105 9.870598 9.018457 8.175528 4.350638 4.350496 2.513649 2.513902 0.000000 0.6043804 0.2759750 0.2085918 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= 222 222 222 222 222 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9965 LenP2D= 32276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.62D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -856.837153209640 -856.475354550029 0.361798659611 -857.141312686123 -0.665958136094 -857.235190949690 -0.093878263568 -857.272024007898 -0.036833058208 -857.278252745519 -0.006228737620 -857.279422496556 -0.001169751038 -857.279478815479 -0.000056318923 -857.279492316022 -0.000013500543 -857.279552233842 -0.000059917820 -857.279551246037 0.000000987805 -857.279552740328 -0.000001494291 -857.279552761900 -0.000000021572 -857.279552815397 -0.000000053496 -857.279552821274 -0.000000005878 -857.279552821391 -0.000000000116 -857.279552821387 0.000000000004 -857.279552821395 -0.000000000008 -857.279552821 18 8.537099627512e+02 -4.913777471581e+03 1.745138795283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21273255e+00 6.51969645e-01 -6.55886365e-02 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016118557 -0.075711914 0.006807760 -0.046273769 0.045878820 -0.003964035 0.000053799 0.001248448 -0.000671755 0.003611908 0.010951936 -0.001005446 -0.016531934 -0.010619636 0.000415481 0.011538784 -0.010790917 0.001680352 -0.013997683 0.012022534 -0.001145897 0.011683281 0.068761374 -0.005761402 0.043520137 -0.037101481 0.003110637 0.015631046 0.002892780 -0.000603431 0.018621685 -0.007877008 0.000848182 -0.006062480 0.003871108 -0.000337964 0.007135624 0.001385283 0.001505516 0.007394105 0.001102972 -0.001370980 0.006006860 -0.002369120 -0.004034465 0.004662761 0.004175160 0.003789477 -0.003536244 -0.007272906 -0.006040953 -0.006089368 0.005073492 0.006187468 -0.009762664 -0.002448788 0.000262091 -0.001253988 0.005319219 0.001989340 -0.001027087 0.004734132 -0.003053877 -0.009297825 0.001084204 -0.000137837 0.001837836 -0.000955310 -0.000100859 0.001759964 -0.000556457 0.000378371 0.003430363 -0.009175423 0.000960758 0.000735035 0.002199055 0.001411664 0.002850857 -0.001911543 0.000110225 -0.003487772 -0.001609691 -0.002022015 0.002834252 -0.001899211 0.000243608 0.000835198 0.001972008 -0.001878969 -0.003480238 -0.001281730 0.002151849 0.000642349 0.000454784 -0.000905793 0.001176732 0.000519024 0.000952463 -0.001448569 -0.003009306 -0.002471226 -0.002522914 0.002161011 0.002539417 -0.005071483 -0.001216904 0.000162244 0.075711914 0.014023508 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.292210885372 -857.292244125096 -0.000033239724 -857.292242010523 0.000002114573 -857.292244454242 -0.000002443719 -857.292244499665 -0.000000045423 -857.292244511421 -0.000000011756 -857.292244515489 -0.000000004069 -857.292244515614 -0.000000000125 -857.292244515645 -0.000000000030 -857.292244515637 0.000000000008 -857.292244516 10 8.530952644542e+02 -4.894492225755e+03 1.735851712719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13251 0.85915 0.97237 0.86420 1.29434 1.05125 1.03263 0.40315 0.24106 0.38108 1.13251 0.85917 0.97225 0.86164 1.17402 1.14406 1.06567 0.33104 0.31641 0.39515 1.15918 0.83105 0.82220 0.72237 0.96238 0.97186 1.15214 0.05863 0.09758 0.41918 1.15924 0.83089 0.82039 0.78120 0.97084 0.96237 1.14284 0.16582 0.06012 0.45606 1.15928 0.83099 0.81330 0.80290 1.14948 0.98699 0.90095 0.35914 0.15601 0.07146 1.17426 0.81400 0.73963 0.44071 0.85461 0.87899 0.87125 -0.00593 -0.13368 0.26413 1.17448 0.81385 0.76821 0.35476 0.87503 0.89556 0.76091 -0.08408 -0.03626 0.19422 1.17455 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0.20479 0.51122 0.25530 0.51092 0.25545 0.50101 0.21040 0.51361 0.26625 0.51334 0.27478 0.50756 0.24537 0.51336 0.27372 0.51368 0.26659 0.50783 0.24758 0.51408 0.23577 0.51394 0.24044 0.51574 0.25748 0.51575 0.25780 0.51584 0.25608 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.231742 -0.251929 -0.196570 -0.349778 -0.230490 0.102051 0.283327 0.140803 0.174300 0.502363 -0.761045 -0.611742 -0.634005 -0.634867 -0.338456 -0.330987 -0.218699 -0.219095 -0.238732 0.229459 0.230746 0.295979 0.233472 0.233630 0.288596 0.220141 0.211878 0.247074 0.212916 0.219728 0.244597 0.250149 0.245618 0.226773 0.226456 0.228080 0.00000 1.34721389e+00 6.76518331e-01 -6.91841593e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4243 1.7195 -0.1758 3.8358 -96.2322 -113.9051 -107.0351 10.3167 -2.3935 4.9912 9.4919 -8.1810 -1.3109 10.3167 -2.3935 4.9912 -76.6249 19.1126 4.0325 30.9597 -8.5451 8.3788 -14.7157 0.5267 -4.1999 -19.3854 -4396.8840 -1956.8001 -468.9395 69.6193 -32.1059 38.0307 43.5190 13.0163 49.6085 -1040.4458 -830.4885 -389.6519 55.1989 14.1060 -5.3107 0 -857.2922445 3.345E-9 5.076E-5 7.0570086,-6.0823542,-0.9746544,7.6702339,-1.7795077,3.7108649 C01 [X(C14H17N3O2)] 1.3472139 0.6765183 -0.0691842 @ -0.000038204 -0.000215971 0.000018663 -0.000014845 0.000053033 -0.000029933 -0.000108236 -0.000008706 -0.000007453 -0.000048755 -0.000091233 -0.000013749 -0.000054598 0.000021335 -0.000001806 -0.000020846 0.000042569 -0.000024022 -0.000057254 -0.000057607 -0.000002395 0.000062588 0.000265378 -0.000023356 0.000228358 0.000052021 0.000068378 0.000034904 0.000006881 0.000031015 0.000096702 0.000003410 0.000046557 -0.000056007 -0.000034588 -0.000028068 0.000014295 -0.000029692 0.000101658 0.000040360 -0.000017254 -0.000080216 -0.000039683 -0.000011797 -0.000016582 -0.000047139 -0.000007788 -0.000024886 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AuxInfo=1/0/N:11,13,14,12,19,17,18,15,16,7,10,6,8,9,5,3,4,1,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:36O1O1NNNC3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s4s6;s2s3s4;s4;s7;s3;s5;s5;s10;s10;s15;s16;s17s18;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000208319 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H17N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:11,13,14,12,19,17,18,15,16,7,10,6,8,9,5,3,4,1,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:36O1O1NNNC3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s4s6;s2s3s4;s4;s7;s3;s5;s5;s10;s10;s15;s16;s17s18;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8137.inp" -scrdir="/scratch/" chk=000208319-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208319 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000290 0.000054 0.057630 0.020718 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.952480e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.2529852951 224 524 224 69 69 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:11,13,14,12,19,17,18,15,16,7,10,6,8,9,5,3,4,1,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:36O1O1NNNC3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s4s6;s2s3s4;s4;s7;s3;s5;s5;s10;s10;s15;s16;s17s18;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.711267 0.000000 4.116673 2.346212 0.000000 2.358844 2.352637 2.399696 0.000000 2.889384 5.594017 3.744660 3.796296 0.000000 2.417520 4.153792 2.426637 2.469837 1.440418 0.000000 3.655242 3.634847 1.404306 2.803223 2.453319 1.389359 0.000000 1.265983 3.691153 2.851438 1.449688 2.510967 1.469825 2.483066 0.000000 3.669279 1.262117 1.424464 1.413866 4.332365 2.892011 2.488634 2.535924 0.000000 2.785063 2.780657 3.733642 1.459967 5.003593 3.809231 4.263140 2.494927 2.454265 0.000000 4.943944 4.840114 2.495381 4.309374 2.902128 2.528368 1.507721 3.880648 3.837297 5.768972 0.000000 5.597062 2.746690 1.481127 3.740370 4.961609 3.784960 2.508756 4.332281 2.464354 4.918613 2.868180 0.000000 3.143455 6.352873 4.680662 4.437838 1.485152 2.460002 3.490064 3.123077 5.125608 5.462284 3.896678 5.903601 0.000000 3.152975 6.369099 4.678068 4.456416 1.485015 2.461068 3.482140 3.133892 5.138215 5.494018 3.876819 5.893140 2.478683 0.000000 2.978398 3.832086 4.727656 2.480188 5.494613 4.480445 5.114404 3.101428 3.535916 1.411452 6.595757 5.929911 6.033680 5.617923 0.000000 3.831396 2.998103 4.407085 2.484860 5.998343 4.792829 5.107219 3.571103 3.076085 1.411705 6.569347 5.393918 6.234078 6.678662 2.453487 0.000000 4.115554 4.784841 6.026054 3.772070 6.812283 5.846919 6.492178 4.425391 4.737832 2.438717 7.984134 7.149760 7.218908 6.890828 1.411786 2.827231 0.000000 4.770039 4.146252 5.777569 3.775138 7.225158 6.089832 6.486422 4.766698 4.404835 2.439032 7.962199 6.711219 7.389323 7.779052 2.827860 1.411455 2.446459 0.000000 4.890028 4.917156 6.470942 4.279075 7.580659 6.537540 7.082187 5.115913 5.092382 2.819165 8.587989 7.490402 7.827521 7.874403 2.450242 2.449916 1.413770 1.414163 0.000000 5.626888 5.032970 2.810660 4.809818 3.676249 3.271569 2.174723 4.534069 4.170778 6.237914 1.105798 2.817012 4.372610 4.825900 7.225279 6.837225 8.572125 8.248398 9.025775 0.000000 5.604061 5.062969 2.830177 4.814568 3.650262 3.256384 2.175180 4.520816 4.190783 6.247341 1.106050 2.851064 4.823282 4.312588 6.964263 7.125523 8.359046 8.492690 9.041264 1.783009 0.000000 4.893594 5.711085 3.386073 4.789659 2.345088 2.565524 2.115164 4.033093 4.601239 6.228374 1.100457 3.951827 3.264017 3.256361 6.954453 7.097464 8.347440 8.467034 9.022594 1.800547 1.798463 0.000000 6.081872 3.522150 2.136544 4.392093 5.156461 4.128628 2.817409 4.836844 3.210383 5.605361 2.810516 1.102978 6.273768 5.898959 6.445596 6.246857 7.705894 7.538754 8.189800 2.928338 2.368743 3.874728 0.000000 6.095652 3.476075 2.139207 4.380512 5.187543 4.151630 2.845266 4.846951 3.186181 5.579771 2.859208 1.103588 5.939944 6.295982 6.712088 5.894901 7.917184 7.237824 8.149006 2.383501 3.022084 3.913002 1.799669 0.000000 5.990988 2.183825 2.091134 3.853225 5.812457 4.517551 3.387511 4.761919 2.444508 4.773801 3.949290 1.099494 6.717806 6.699922 5.792120 5.076251 6.880532 6.288847 7.098240 3.882908 3.902541 5.019800 1.797481 1.796004 0.000000 3.632608 6.131799 4.460076 4.468192 2.126096 2.663513 3.379785 3.380552 4.969557 5.532672 3.709296 5.561316 1.104186 3.423642 6.331240 6.101412 7.502260 7.312407 7.939880 3.911037 4.758538 3.217656 6.053646 5.418572 6.367996 0.000000 4.083855 7.397812 5.597152 5.505889 2.118012 3.384166 4.308349 4.157083 6.158551 6.532566 4.407564 6.732481 1.105902 2.700419 7.022923 7.329102 8.194460 8.460293 8.851069 4.868054 5.267066 3.556561 6.998847 6.712190 7.617893 1.789025 0.000000 2.580571 6.439597 5.108672 4.312341 2.172718 2.857861 4.091411 2.975630 5.256874 5.078893 4.781005 6.453098 1.111051 2.813578 5.529695 5.811719 6.589695 6.830602 7.177528 5.281785 5.687115 4.262040 6.907235 6.575998 7.147187 1.800614 1.802323 0.000000 4.094356 7.410762 5.593095 5.521369 2.118230 3.384636 4.299906 4.166533 6.168207 6.560391 4.386526 6.720549 2.703810 1.105946 6.675382 7.708228 7.912905 8.801097 8.894694 5.270929 4.804819 3.545766 6.665220 7.022706 7.599799 3.686854 2.452260 3.143398 0.000000 3.641315 6.156313 4.453169 4.494608 2.126250 2.662851 3.364793 3.392790 4.987753 5.580215 3.675464 5.541060 3.424102 1.104239 5.632793 6.853076 6.948078 7.967500 8.012174 4.737359 3.832115 3.207841 5.370418 6.066558 6.333587 4.237585 3.686598 3.828093 1.788887 0.000000 2.595971 6.462882 5.111136 4.338352 2.172564 2.862253 4.088033 2.992232 5.275810 5.121060 4.766210 6.447779 2.809903 1.111214 5.036411 6.330343 6.200978 7.290151 7.237533 5.697070 5.225747 4.256973 6.543647 6.930967 7.134494 3.826633 3.132779 2.691468 1.801846 1.801308 0.000000 2.773826 4.242615 4.723467 2.693904 5.081014 4.203802 4.918427 2.958557 3.753136 2.173913 6.322603 5.965231 5.784905 4.951513 1.093574 3.440961 2.182187 3.921333 3.444463 7.087370 6.599468 6.593937 6.315382 6.813701 5.957977 6.244503 6.691981 5.335045 5.996777 4.861184 4.334309 0.000000 4.252481 2.795044 4.132194 2.701792 6.014791 4.780887 4.905396 3.789418 2.940958 2.174539 6.273626 4.972767 6.165206 6.907395 3.441384 1.094010 3.921164 2.181876 3.444484 6.369886 6.893392 6.861724 5.939045 5.301388 4.645083 5.842167 7.265702 5.860127 7.899472 7.116723 6.703987 4.338931 0.000000 4.697269 5.708193 6.865277 4.650316 7.394411 6.540656 7.254597 5.146753 5.635860 3.430202 8.716123 7.995976 7.840086 7.267960 2.172558 3.922581 1.095364 3.440723 2.180411 9.385520 9.029110 9.021805 8.458663 8.819461 7.745783 8.239696 8.749924 7.168366 8.250048 7.281110 6.484653 2.509719 5.016510 0.000000 5.694614 4.734894 6.473441 4.654774 8.062770 6.924519 7.245497 5.663987 5.131999 3.430611 8.680390 7.287168 8.120232 8.718639 3.923222 2.172510 3.440727 1.095372 2.180862 8.854855 9.247517 9.218436 8.184454 7.710944 6.790376 7.933331 9.191650 7.562015 9.720626 8.947589 8.258591 5.016688 2.509399 4.348640 0.000000 5.872168 5.904026 7.550981 5.374716 8.623311 7.615822 8.177812 6.181866 6.161010 3.914811 9.683599 8.532070 8.819233 8.869333 3.442683 3.442291 2.180253 2.180424 1.095646 10.113932 10.130836 10.112323 9.231242 9.187062 8.086809 8.940807 9.823246 8.112105 9.870598 9.018457 8.175528 4.350638 4.350497 2.513649 2.513903 0.000000 C14H17N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:11,13,14,12,19,17,18,15,16,7,10,6,8,9,5,3,4,1,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:36O1O1NNNC3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s1s4s6;s2s3s4;s4;s7;s3;s5;s5;s10;s10;s15;s16;s17s18;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6043803 0.2759750 0.2085918 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= 11026 NPrTT= 56395 LenC2= 9965 LenP2D= 32276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.62D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -856.840402255879 -856.308879417357 0.531522838522 -857.004474465967 -0.695595048609 -857.283913903565 -0.279439437598 -857.285904616314 -0.001990712749 -857.291416312011 -0.005511695696 -857.292073178963 -0.000656866952 -857.292190432508 -0.000117253545 -857.292225726037 -0.000035293529 -857.292227772684 -0.000002046647 -857.292240349575 -0.000012576892 -857.292240070185 0.000000279390 -857.292240685709 -0.000000615524 -857.292240765661 -0.000000079952 -857.292240780783 -0.000000015122 -857.292240781904 -0.000000001120 -857.292240781979 -0.000000000075 -857.292240782004 -0.000000000025 -857.292240781997 0.000000000007 -857.292240782 19 8.530952442421e+02 -4.894491954013e+03 1.735851483694e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 402653184 MDV= 84948375 LenX= 84948375 LenY= 84897758 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238453. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 4.17D+02 1.33D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 2.35D+02 2.11D+00. 108 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 5.32D-01 7.14D-02. 108 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 2.41D-04 1.56D-03. 75 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 3.29D-08 1.78D-05. 10 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 3.27D-12 1.79D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.08D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 520 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.881 10.221 183.681 -3.777 11.769 123.992 381.009 25.968 389.078 -10.964 35.295 225.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2742.700S 2017-11-10T08:49:14.000+01:00 -18.74692 -18.73865 -14.07203 -14.06078 -13.99832 -10.04324 -10.00781 -9.97946 -9.94793 -9.94253 -9.94168 -9.91023 -9.90704 -9.90697 -9.90658 -9.90606 -9.90545 -9.90512 -9.90489 -0.98623 -0.95073 -0.89795 -0.86476 -0.84088 -0.77249 -0.73225 -0.69672 -0.67588 -0.65913 -0.65558 -0.63298 -0.60225 -0.58457 -0.56292 -0.54539 -0.53376 -0.51005 -0.48296 -0.45494 -0.44863 -0.42816 -0.42380 -0.41403 -0.40422 -0.39586 -0.38975 -0.38720 -0.38441 -0.38120 -0.37834 -0.37105 -0.36016 -0.35679 -0.34901 -0.34513 -0.33231 -0.32981 -0.32225 -0.32003 -0.31581 -0.30627 -0.29227 -0.24772 -0.23962 -0.22217 -0.21734 -0.20730 -0.20383 -0.16668 -0.07387 -0.04034 -0.03340 -0.03020 0.05257 0.05539 0.06869 0.08551 0.09233 0.09730 0.10534 0.11157 0.11294 0.11750 0.13032 0.13323 0.13416 0.13659 0.14146 0.14542 0.15083 0.15666 0.16158 0.16509 0.17048 0.17903 0.18311 0.18516 0.19456 0.20117 0.21506 0.21748 0.22066 0.22860 0.23527 0.23898 0.24656 0.25032 0.26450 0.26679 0.26958 0.27227 0.28207 0.28933 0.29483 0.30445 0.31612 0.31885 0.33041 0.33730 0.34105 0.34330 0.35200 0.35541 0.36161 0.36250 0.37529 0.38631 0.39050 0.39326 0.39660 0.40311 0.40498 0.41358 0.43365 0.44021 0.44743 0.45098 0.46395 0.46832 0.47278 0.47879 0.49266 0.50492 0.52150 0.53726 0.54069 0.55423 0.57467 0.60094 0.61047 0.62689 0.63097 0.63276 0.65492 0.66042 0.68936 0.69668 0.71025 0.73028 0.74768 0.77623 0.79035 0.81099 0.82569 0.82763 0.86637 0.87168 0.89268 0.89609 0.90780 0.91936 0.93025 0.94164 0.94267 0.96704 0.96931 0.97492 1.00295 1.03390 1.05416 1.05776 1.06754 1.08836 1.09661 1.11327 1.11546 1.13244 1.13550 1.14945 1.16587 1.17989 1.18567 1.18732 1.21566 1.23259 1.23846 1.26097 1.34274 1.36211 1.44159 1.48020 1.51407 1.57106 1.70525 1.76903 22.29650 22.38764 22.41010 22.53473 22.54516 22.56524 22.58051 22.58989 22.59208 22.62980 22.63644 22.67563 22.72463 22.77425 31.48305 31.53379 31.58867 41.55748 41.58879 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.231743 -0.251889 -0.196469 -0.349637 -0.230445 0.102064 0.283276 0.140757 0.174115 0.502363 -0.761065 -0.611751 -0.633994 -0.634875 -0.338441 -0.331008 -0.218709 -0.219071 -0.238736 0.229452 0.230743 0.295984 0.233470 0.233626 0.288607 0.220137 0.211874 0.247067 0.212919 0.219724 0.244593 0.250143 0.245608 0.226779 0.226452 0.228080 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C C C C C C C C -0.231743 -0.251889 -0.196469 -0.349637 -0.230445 0.102064 0.283276 0.140757 0.174115 0.502363 -0.004886 0.143952 0.045084 0.042362 -0.088298 -0.085400 0.008069 0.007381 -0.010656 0.00000 1.35478336e+00 6.64250518e-01 -2.48902690e-02 2.30881345e+02 1.02212724e+01 1.83681072e+02 -3.77749918e+00 1.17687630e+01 1.23991690e+02 -7.5315 0.0004 0.0007 0.0007 7.2385 8.8621 34.0655 37.7198 55.3475 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.0202 37.6864 55.3257 70.6525 75.9062 91.8746 126.0031 153.6782 166.2453 176.9642 201.3345 211.0896 238.6444 251.5279 260.9575 272.3177 290.8087 351.3818 376.1018 395.4612 405.7277 417.5054 425.2993 452.3586 477.8518 488.8993 507.0442 584.1151 586.1318 615.0848 642.6264 690.9544 702.4713 717.0427 756.1416 770.2007 798.0564 836.6722 858.5686 912.5333 954.5323 962.5680 966.8553 991.0606 991.6695 1025.7683 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5.2096 1.4537 10.2554 2.3188 1.1331 1.2072 1.3971 2.1709 1.1231 1.0447 1.0702 1.0624 1.1392 2.1262 1.0503 1.0704 1.0455 8.8310 6.8320 6.5635 7.5026 9.6988 1.0392 1.0396 1.0372 1.0344 1.0933 1.0938 1.0973 1.1006 1.1005 1.1027 1.0983 1.0850 1.0993 1.0893 1.0941 1.0966 1.1001 0.0023 0.0030 0.0062 0.0183 0.0157 0.0083 0.0139 0.0768 0.0466 0.0574 0.0279 0.0289 0.0519 0.2003 0.1231 0.0913 0.1765 0.2015 0.2865 0.4993 0.2730 0.6281 0.7698 0.6819 0.6326 0.5886 0.5464 0.9628 1.3259 1.3977 1.6471 0.6527 0.7293 2.9941 0.7990 1.8742 2.0321 0.5202 1.9367 0.7325 1.5668 1.5736 0.7792 0.7888 3.1052 1.3191 1.0395 0.9879 1.3520 1.1762 0.8511 1.7219 4.4327 0.9631 1.0959 3.0816 0.8504 0.9511 2.8879 1.9675 3.3893 4.9647 1.3399 5.4431 1.6089 11.6117 2.6658 1.3312 1.4570 1.6917 2.6543 1.3824 1.3030 1.3542 1.3664 1.4701 2.7489 1.3681 1.4199 1.3924 12.8237 10.3448 9.9934 11.5496 15.1609 5.2795 5.3050 5.4296 5.4879 5.9185 5.9264 6.0554 6.1273 6.1455 6.2020 6.2572 6.2605 6.3446 6.3337 6.4199 6.4825 6.5358 0.3865 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