Gaussian 09 GINC-KIMIK2027 CBGUSER 000029205 EM64L-G09RevD.01 3-May-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 242.1686999999999 0 1 AuxInfo=1/0/N:17,18,16,13,14,12,11,7,19,15,10,6,9,8,5,4,3,2,1/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32OO1NNNC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1s3;s2s3s6;s1s6;s3;s6;s9;s10;s10;s4s11;s12s15;s13;s14;s5s17s18;s7;s7;s11;s12;s13;s14;s16;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25289.inp" -scrdir="/scratch/" chk=000029205.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 000029205 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 7 9 8 7 8 10 15 29 30 19 31 32 8 9 11 20 21 12 13 14 15 22 16 23 17 24 18 25 16 26 19 27 19 28 1.4327 1.3648 1.2272 1.4627 1.4035 1.4398 1.4109 1.0113 1.0112 1.4102 1.0113 1.0114 1.48 1.3929 1.3988 1.0935 1.0974 1.3951 1.3925 1.3926 1.3959 1.0874 1.3942 1.0866 1.3949 1.0848 1.3949 1.0856 1.3947 1.087 1.3949 1.0871 1.395 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 15 15 29 19 19 31 8 8 9 1 1 1 3 3 20 2 2 3 1 1 6 3 3 13 6 6 15 9 9 16 10 10 17 10 10 18 4 4 11 12 12 15 13 13 19 14 14 19 5 5 17 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 8 10 10 29 30 30 31 32 32 9 11 11 3 20 21 20 21 21 3 6 6 6 12 12 13 14 14 15 22 22 16 23 23 17 24 24 18 25 25 11 16 16 15 26 26 19 27 27 19 28 28 17 18 18 112.3197 118.1864 119.2138 121.9183 120.0172 120.0356 119.9193 120.0431 120.0331 119.9236 119.3913 120.6931 119.8548 112.4793 104.9244 109.7714 110.8126 109.3581 109.3946 126.9834 118.2771 114.7336 122.1331 117.4973 120.3294 119.8352 119.8414 120.3234 119.793 120.682 119.5241 119.8076 120.5214 119.669 119.8374 122.7472 117.3389 119.8442 122.6709 117.4527 119.9301 119.9036 120.1653 120.0313 119.279 120.6896 120.006 119.337 120.6535 119.9962 119.3383 120.6639 120.0084 119.9987 119.9928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 8 8 8 10 10 10 7 7 10 10 7 7 8 8 29 29 30 30 31 31 32 32 9 9 11 11 8 8 11 11 8 8 9 9 1 1 6 6 3 3 14 14 3 3 13 13 6 6 22 22 9 9 23 23 10 10 24 24 10 10 25 25 4 4 11 11 13 13 27 27 14 14 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 7 7 7 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 15 15 15 15 19 19 19 19 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 3 20 21 6 12 1 20 21 1 20 21 2 6 2 6 13 14 13 14 11 16 11 16 17 18 17 18 2 3 2 3 1 12 1 12 15 22 15 22 16 23 16 23 17 24 17 24 18 25 18 25 4 16 4 16 15 26 15 26 19 27 19 27 19 28 19 28 12 26 12 26 5 18 5 18 5 17 5 17 52.0186 172.5655 -69.9828 -29.9335 152.3687 -45.0136 -162.1086 77.2218 144.262 27.167 -93.5026 -165.7783 13.3136 4.6814 -176.2267 -159.632 20.3623 30.0034 -150.0024 179.2284 -1.1477 1.1515 -179.2246 0.1067 -179.9328 179.926 -0.1136 -170.3762 10.4474 6.7821 -172.3942 -1.8281 175.806 -179.0106 -1.3765 -176.8581 2.7882 0.2871 179.9334 179.3172 -1.2008 1.5758 -178.9422 179.9994 3.267 0.0052 -176.7272 -179.9906 2.1287 0.0036 -177.8771 -179.779 0.5981 0.5706 -179.0523 -0.6845 179.4158 179.8291 -0.0706 -0.0134 -179.3284 176.8929 -2.4221 -0.0041 -179.5494 177.9855 -1.5598 179.9779 -0.1238 -0.3991 179.4991 179.9734 0.0129 -0.7208 179.3188 -179.9646 -0.0041 -0.4254 179.535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 192 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= 9870 NPrTT= 51159 LenC2= 8524 LenP2D= 28014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.81D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00441 0.01033 0.01315 0.01525 0.01546 0.01557 0.01558 0.01647 0.01857 0.01946 0.01961 0.01976 0.02071 0.02127 0.02139 0.02152 0.02155 0.02158 0.02159 0.02161 0.02163 0.02166 0.02177 0.02192 0.02196 0.02310 0.04235 0.06401 0.07737 0.11345 0.12075 0.14767 0.15946 0.15997 0.15998 0.16000 0.16000 0.16000 0.16006 0.16007 0.16017 0.16080 0.19830 0.22005 0.22427 0.22860 0.23008 0.23462 0.24111 0.24367 0.24694 0.24949 0.25001 0.25049 0.25716 0.31630 0.33333 0.33988 0.34448 0.34923 0.35134 0.35146 0.35158 0.35176 0.35244 0.35364 0.36097 0.37040 0.40407 0.40858 0.42124 0.42241 0.42485 0.42965 0.43920 0.44604 0.45744 0.45749 0.45755 0.45766 0.45954 0.46321 0.46388 0.46493 0.46536 0.46988 0.47821 0.48652 0.50687 0.88313 RFO step: Lambda=-2.99011094D-07. 1 2 0.00117751 0.00000071 0.00000071 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.77149 2.68055 2.39870 2.79084 2.66803 2.72270 2.64233 1.91816 1.91848 2.63978 1.91877 1.91872 2.83061 2.68309 2.67027 2.07545 2.09960 2.65981 2.68195 2.67927 2.68045 2.07109 2.66026 2.06755 2.65354 2.06367 2.66138 2.07173 2.70123 2.07261 2.69491 2.07272 2.68915 2.07245 1.92767 2.04774 2.08352 2.14783 2.11080 2.10620 2.06561 2.10757 2.11102 2.06425 2.10691 2.08471 2.08515 1.95570 1.84812 1.88132 1.90991 1.92893 1.93855 2.15203 2.13835 1.99110 2.09630 2.08118 2.10511 2.11320 2.10058 2.06922 2.10838 2.05398 2.12019 2.08663 2.08306 2.11342 2.10510 2.08689 2.09108 2.11247 2.09991 2.07053 2.11093 2.10337 2.06884 2.11162 2.08436 2.08719 2.11299 2.08311 2.08708 2.10405 2.08733 2.09167 2.10807 2.11281 2.06230 0.97716 3.05831 -1.14894 -0.49537 2.68288 -0.88326 -2.92770 1.21534 2.35254 0.30809 -1.83205 -2.94969 0.25321 0.09394 -2.98634 -2.55533 0.56542 0.68615 -2.47629 -3.11447 0.01659 -0.01000 3.12106 -0.01312 3.12470 -3.12587 0.01195 -2.83059 0.25023 0.18877 -3.01359 -0.11916 2.98527 -3.13849 -0.03406 -3.01316 0.09090 0.00774 3.11180 3.13845 -0.01611 0.03370 -3.12086 3.11134 -0.04642 -0.00978 3.11565 -3.09840 0.06865 0.02287 -3.09327 -3.13391 0.01802 0.04666 -3.08460 -0.00718 3.12957 -3.13557 0.00119 -0.00683 3.13779 -3.13222 0.01240 -0.01941 3.13964 3.09715 -0.02699 3.13343 -0.00332 -0.01845 3.12799 -3.13478 0.01049 0.00378 -3.13414 -3.13539 0.00252 -0.01130 3.12661 0.00006 -0.00014 0.00001 -0.00006 0.00013 0.00000 -0.00005 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00003 0.00006 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00010 0.00005 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 0.00004 0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00004 0.00003 -0.00006 -0.00005 0.00003 0.00005 -0.00001 -0.00002 0.00006 -0.00004 0.00001 0.00003 -0.00004 0.00003 0.00004 -0.00007 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00006 0.00001 0.00003 -0.00005 0.00003 -0.00002 -0.00001 0.00005 -0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00004 0.00002 -0.00006 0.00001 0.00003 -0.00004 0.00003 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00021 -0.00008 -0.00010 0.00013 0.00010 0.00005 0.00000 0.00000 0.00005 0.00000 0.00000 0.00018 0.00005 -0.00003 0.00003 0.00006 0.00004 0.00000 0.00006 0.00007 0.00000 0.00006 0.00002 0.00009 -0.00002 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00030 0.00008 -0.00008 -0.00003 -0.00005 -0.00005 0.00010 -0.00004 -0.00007 0.00011 0.00003 -0.00007 0.00005 0.00012 -0.00005 0.00005 0.00001 -0.00001 -0.00012 0.00000 0.00004 -0.00002 -0.00003 0.00008 -0.00005 0.00005 -0.00003 -0.00002 -0.00002 0.00009 -0.00006 0.00003 -0.00004 0.00001 -0.00001 0.00015 -0.00013 0.00001 0.00014 -0.00015 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00004 0.00003 -0.00009 0.00005 0.00002 -0.00005 0.00003 0.00003 0.00000 -0.00003 -0.00045 -0.00040 -0.00054 0.00025 0.00020 0.00039 0.00037 0.00052 0.00069 0.00067 0.00082 0.00028 0.00004 -0.00003 -0.00027 -0.00136 -0.00131 -0.00106 -0.00101 -0.00003 -0.00001 0.00009 0.00011 -0.00003 0.00003 -0.00010 -0.00004 -0.00051 -0.00028 -0.00040 -0.00017 0.00011 0.00016 0.00000 0.00005 -0.00009 0.00003 0.00002 0.00014 -0.00001 -0.00007 -0.00005 -0.00012 0.00010 0.00023 0.00006 0.00018 -0.00016 -0.00017 -0.00011 -0.00013 -0.00007 -0.00008 -0.00020 -0.00022 -0.00002 -0.00008 0.00005 -0.00001 0.00008 0.00002 -0.00005 -0.00011 0.00003 -0.00009 0.00005 -0.00007 0.00007 0.00013 0.00008 0.00014 -0.00011 -0.00016 -0.00005 -0.00011 0.00005 0.00011 0.00017 0.00023 0.00026 -0.00026 -0.00003 -0.00026 0.00028 0.00000 -0.00009 -0.00001 0.00000 -0.00010 0.00000 0.00000 -0.00009 0.00012 0.00000 -0.00007 0.00004 -0.00004 0.00005 0.00016 0.00008 0.00002 -0.00002 0.00003 0.00000 -0.00003 -0.00004 -0.00001 0.00002 0.00002 -0.00001 0.00004 0.00006 0.00003 -0.00015 -0.00027 0.00028 -0.00001 0.00002 0.00000 -0.00005 0.00002 0.00000 -0.00003 0.00004 -0.00022 0.00011 0.00006 -0.00059 -0.00046 0.00036 0.00052 0.00005 -0.00004 0.00018 -0.00016 0.00012 0.00006 -0.00018 0.00014 0.00012 -0.00026 0.00004 -0.00006 0.00002 0.00008 -0.00011 0.00003 0.00008 -0.00004 -0.00005 0.00013 0.00014 -0.00027 0.00006 0.00011 -0.00017 0.00012 -0.00008 -0.00004 0.00018 -0.00019 0.00001 0.00011 -0.00008 -0.00003 0.00016 0.00009 -0.00025 0.00006 0.00016 -0.00032 0.00094 0.00082 -0.00093 -0.00046 -0.00110 -0.00083 -0.00036 -0.00101 0.00040 0.00075 0.00032 0.00067 -0.00032 -0.00006 -0.00021 0.00005 0.00090 0.00085 -0.00021 -0.00026 -0.00006 -0.00043 0.00035 -0.00002 0.00047 0.00012 -0.00026 -0.00061 -0.00098 -0.00085 -0.00022 -0.00009 0.00078 0.00057 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0.00009 -0.00010 0.00001 0.00021 -0.00027 0.00006 0.00013 -0.00013 0.00000 0.00019 0.00009 -0.00028 -0.00039 -0.00025 -0.00086 0.00118 0.00102 -0.00053 -0.00008 -0.00058 -0.00015 0.00030 -0.00019 0.00068 0.00079 0.00029 0.00041 -0.00168 -0.00138 -0.00127 -0.00096 0.00088 0.00084 -0.00012 -0.00016 -0.00009 -0.00040 0.00025 -0.00005 -0.00003 -0.00016 -0.00065 -0.00078 -0.00087 -0.00069 -0.00022 -0.00004 0.00069 0.00061 0.00007 -0.00001 0.00015 0.00008 -0.00002 -0.00010 0.00003 -0.00006 -0.00028 -0.00036 -0.00012 0.00012 0.00018 0.00042 -0.00007 -0.00004 0.00001 0.00004 0.00005 -0.00012 0.00013 -0.00004 0.00020 0.00021 0.00028 0.00029 -0.00001 -0.00014 -0.00024 -0.00037 0.00001 0.00018 -0.00002 0.00015 -0.00032 -0.00002 -0.00033 -0.00003 0.00022 -0.00007 0.00035 0.00005 2.77170 2.68008 2.39859 2.79048 2.66845 2.72280 2.64228 1.91816 1.91848 2.63973 1.91877 1.91872 2.83070 2.68325 2.67024 2.07541 2.09970 2.65981 2.68200 2.67949 2.68060 2.07111 2.66030 2.06759 2.65363 2.06363 2.66138 2.07172 2.70126 2.07263 2.69489 2.07276 2.68922 2.07249 1.92781 2.04755 2.08372 2.14778 2.11077 2.10615 2.06566 2.10755 2.11095 2.06433 2.10698 2.08441 2.08531 1.95588 1.84748 1.88091 1.91027 1.92944 1.93848 2.15198 2.13857 1.99092 2.09640 2.08133 2.10488 2.11340 2.10067 2.06894 2.10840 2.05400 2.12015 2.08675 2.08290 2.11346 2.10518 2.08699 2.09090 2.11261 2.10019 2.07011 2.11097 2.10349 2.06868 2.11171 2.08426 2.08720 2.11320 2.08284 2.08714 2.10418 2.08721 2.09167 2.10826 2.11290 2.06202 0.97677 3.05807 -1.14980 -0.49418 2.68390 -0.88379 -2.92779 1.21476 2.35239 0.30840 -1.83224 -2.94901 0.25401 0.09423 -2.98594 -2.55701 0.56405 0.68488 -2.47725 -3.11359 0.01743 -0.01012 3.12090 -0.01321 3.12430 -3.12562 0.01189 -2.83063 0.25007 0.18812 -3.01437 -0.12002 2.98458 -3.13871 -0.03410 -3.01247 0.09150 0.00782 3.11179 3.13861 -0.01604 0.03369 -3.12096 3.11137 -0.04648 -0.01005 3.11529 -3.09852 0.06877 0.02305 -3.09285 -3.13398 0.01798 0.04667 -3.08455 -0.00714 3.12946 -3.13544 0.00115 -0.00663 3.13800 -3.13194 0.01270 -0.01942 3.13950 3.09691 -0.02735 3.13345 -0.00314 -0.01847 3.12813 -3.13509 0.01047 0.00345 -3.13417 -3.13517 0.00245 -0.01095 3.12667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000029 0.004947 0.001178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.064054e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 7 9 8 7 8 10 15 29 30 19 31 32 8 9 11 20 21 12 13 14 15 22 16 23 17 24 18 25 16 26 19 27 19 28 1.4666 1.4185 1.2693 1.4768 1.4119 1.4408 1.3983 1.015 1.0152 1.3969 1.0154 1.0153 1.4979 1.4198 1.413 1.0983 1.1111 1.4075 1.4192 1.4178 1.4184 1.096 1.4078 1.0941 1.4042 1.092 1.4083 1.0963 1.4294 1.0968 1.4261 1.0968 1.423 1.0967 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 7 7 8 15 15 29 19 19 31 8 8 9 1 1 1 3 3 20 2 2 3 1 1 6 3 3 13 6 6 15 9 9 16 10 10 17 10 10 18 4 4 11 12 12 15 13 13 19 14 14 19 5 5 17 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 8 10 10 29 30 30 31 32 32 9 11 11 3 20 21 20 21 21 3 6 6 6 12 12 13 14 14 15 22 22 16 23 23 17 24 24 18 25 25 11 16 16 15 26 26 19 27 27 19 28 28 17 18 18 110.4471 117.3266 119.3769 123.0615 120.9397 120.6765 118.3507 120.755 120.9524 118.2727 120.7168 119.4448 119.4702 112.0533 105.8895 107.7917 109.4299 110.5197 111.0708 123.3023 122.5186 114.0816 120.1094 119.2429 120.614 121.0777 120.3543 118.5576 120.8015 117.6845 121.478 119.5551 119.3503 121.0903 120.6135 119.5697 119.8103 121.0357 120.3158 118.6329 120.9476 120.5141 118.5356 120.9869 119.4253 119.5872 121.0655 119.3535 119.5808 120.5532 119.5954 119.8439 120.7833 121.0552 118.1611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 9 9 9 7 7 8 8 8 10 10 10 7 7 10 10 7 7 8 8 29 29 30 30 31 31 32 32 9 9 11 11 8 8 11 11 8 8 9 9 1 1 6 6 3 3 14 14 3 3 13 13 6 6 22 22 9 9 23 23 10 10 24 24 10 10 25 25 4 4 11 11 13 13 27 27 14 14 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 7 7 7 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 15 15 15 15 19 19 19 19 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 3 20 21 6 12 1 20 21 1 20 21 2 6 2 6 13 14 13 14 11 16 11 16 17 18 17 18 2 3 2 3 1 12 1 12 15 22 15 22 16 23 16 23 17 24 17 24 18 25 18 25 4 16 4 16 15 26 15 26 19 27 19 27 19 28 19 28 12 26 12 26 5 18 5 18 5 17 5 55.9872 175.2285 -65.8292 -28.3825 153.7177 -50.6072 -167.7451 69.6337 134.7903 17.6524 -104.9688 -169.0046 14.508 5.3825 -171.1048 -146.4094 32.3963 39.3132 -141.881 -178.4458 0.9505 -0.5729 178.8234 -0.7516 179.0319 -179.0991 0.6844 -162.181 14.3373 10.8159 -172.6658 -6.8271 171.0436 -179.8222 -1.9516 -172.6413 5.2081 0.4437 178.2931 179.8201 -0.9233 1.9311 -178.8122 178.2664 -2.6598 -0.5603 178.5135 -177.5252 3.9332 1.3103 -177.2314 -179.5596 1.0325 2.6735 -176.7344 -0.4116 179.3114 -179.6549 0.068 -0.3914 179.7822 -179.463 0.7107 -1.1119 179.8882 177.4538 -1.5462 179.5325 -0.19 -1.0569 179.2206 -179.6094 0.601 0.2166 -179.573 -179.6447 0.1443 -0.6472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.1686999999999 AuxInfo=1/0/N:17,18,16,13,14,12,11,7,19,15,10,6,9,8,5,4,3,2,1/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32OO1NNNC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1s3;s2s3s6;s1s6;s3;s6;s9;s10;s10;s4s11;s12s15;s13;s14;s5s17s18;s7;s7;s11;s12;s13;s14;s16;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.066467 0.000000 2.407222 2.355436 0.000000 5.560480 5.068238 6.117371 0.000000 7.693052 6.381217 5.635361 11.367028 0.000000 2.413540 2.327551 2.428656 3.707915 7.908264 0.000000 1.432740 3.619001 1.462683 6.285101 6.476354 2.731259 0.000000 2.848598 1.227226 1.403463 4.931574 6.487659 1.480030 2.459353 0.000000 1.364805 3.572457 2.760822 4.196674 8.370482 1.392909 2.323934 2.480762 0.000000 3.659805 2.914400 1.439802 7.404917 4.195559 3.785425 2.503635 2.485854 4.187491 0.000000 3.679162 2.781356 3.721083 2.429942 8.958236 1.398776 4.104497 2.502102 2.415901 4.977107 0.000000 2.359516 4.736154 4.155276 3.704369 9.756098 2.418506 3.565467 3.766158 1.395126 5.579634 2.793887 0.000000 4.703572 2.839043 2.450933 7.741376 3.705190 4.371227 3.752702 2.940972 5.030855 1.392514 5.352860 6.400749 0.000000 4.225211 4.199589 2.451115 8.506942 3.705057 4.851784 2.881141 3.692605 5.017488 1.392636 6.105676 6.365075 2.415932 0.000000 4.149662 4.171426 4.844459 1.410932 10.265270 2.417732 4.910293 3.778382 2.785757 6.193135 1.395899 2.415632 6.658852 7.250588 0.000000 3.639690 4.973914 5.018236 2.428556 10.622295 2.791763 4.696628 4.270415 2.413301 6.444852 2.418714 1.394222 7.105445 7.361950 1.394670 0.000000 5.947534 4.098876 3.728602 9.093037 2.429454 5.758708 4.895907 4.314478 6.387515 2.411996 6.717471 7.764677 1.394904 2.789662 8.040467 8.498103 0.000000 5.576879 5.135995 3.728769 9.753140 2.429394 6.131518 4.264736 4.858140 6.376993 2.412158 7.331549 7.735285 2.789850 1.394875 8.537017 8.713723 2.416053 0.000000 6.313734 5.095194 4.225128 10.014133 1.410234 6.512145 5.101331 5.108026 6.962755 2.785326 7.594425 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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 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 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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 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 1.13226 0.85939 0.94353 0.89066 1.01969 1.19975 1.24609 0.16490 0.36731 0.39751 1.13243 0.85925 0.96848 0.84641 1.32119 1.06233 1.02856 0.42588 0.21467 0.37382 1.15914 0.83101 0.81519 0.73391 0.96393 0.95535 1.18145 0.15774 0.03615 0.44371 1.15902 0.83143 0.80799 0.75843 0.95685 0.97493 1.22537 0.20386 0.23292 0.56823 1.15902 0.83143 0.80898 0.75673 0.94375 1.03983 1.17196 0.20256 0.30206 0.49401 1.17422 0.81380 0.74779 0.44561 0.91618 0.91531 0.83055 -0.03648 -0.14884 0.23180 1.17436 0.81414 0.75253 0.63912 0.81556 0.84669 0.93340 0.10182 0.09881 0.16752 1.17440 0.81392 0.78700 0.17808 0.91214 0.86348 0.76449 0.11229 0.08431 0.16188 1.17428 0.81383 0.76877 0.27508 0.87449 0.87264 0.85199 -0.03620 0.02800 0.18753 1.17429 0.81411 0.76009 0.27206 0.80157 0.93465 0.87732 -0.12592 -0.08874 0.08041 1.17425 0.81402 0.74254 0.57161 0.90935 0.94385 0.80672 0.13612 0.23228 0.23925 1.17431 0.81406 0.74997 0.52563 0.91339 0.94103 0.79113 0.02787 0.17341 0.24220 1.17433 0.81403 0.75484 0.52159 0.94065 0.89639 0.80375 0.05895 0.14228 0.21058 1.17429 0.81406 0.74832 0.53481 0.92969 0.90280 0.82094 0.02625 0.19339 0.22904 1.17438 0.81405 0.76705 0.28884 0.89268 0.89186 0.80109 -0.17054 -0.20007 0.16434 1.17429 0.81410 0.74729 0.53071 0.93792 0.90724 0.80644 0.18735 0.07896 0.24966 1.17427 0.81409 0.74423 0.54336 0.92362 0.89570 0.83853 0.14233 0.16304 0.22193 1.17426 0.81411 0.74257 0.53683 0.92745 0.89082 0.84277 0.18413 0.12848 0.22140 1.17440 0.81406 0.77035 0.28966 0.83097 0.91537 0.83295 -0.07679 -0.17152 0.06701 0.51847 0.23216 0.51965 0.25314 0.51293 0.21964 0.51607 0.23224 0.51376 0.20903 0.52254 0.24128 0.51897 0.25170 0.51913 0.25327 0.51961 0.25650 0.49839 0.20139 0.49737 0.19677 0.49787 0.19921 0.49833 0.20144 -0.7374 -0.9947 0.8851 1.5221 -58.4777 -104.7114 -114.1354 5.8843 1.8795 -5.8578 33.9638 -12.2699 -21.6939 5.8843 1.8795 -5.8578 -36.7795 7.0950 -2.0267 8.6880 53.0628 5.5635 -5.2117 -0.2583 3.6951 31.7407 -4724.9787 -1020.5262 -226.2965 66.8168 3.8628 52.8592 2.2811 -4.4163 3.7502 -1165.7864 -1383.2447 -210.5789 -48.6816 35.6871 -10.5585 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:17,18,16,13,14,12,11,7,19,15,10,6,9,8,5,4,3,2,1/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32OO1NNNC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1s3;s2s3s6;s1s6;s3;s6;s9;s10;s10;s4s11;s12s15;s13;s14;s5s17s18;s7;s7;s11;s12;s13;s14;s16;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.150416 0.000000 2.441008 2.360622 0.000000 5.654591 5.178180 6.161704 0.000000 7.673253 6.447951 5.700009 11.508992 0.000000 2.459409 2.428812 2.441906 3.742706 8.005999 0.000000 1.466607 3.653186 1.476849 6.325721 6.533745 2.722691 0.000000 2.901034 1.269338 1.411863 4.962456 6.595547 1.497896 2.467555 0.000000 1.418488 3.683080 2.817511 4.236139 8.439417 1.419830 2.369929 2.536195 0.000000 3.647619 2.900468 1.440791 7.455062 4.259720 3.805515 2.518846 2.507730 4.224168 0.000000 3.745393 2.887465 3.739948 2.450910 9.086746 1.413046 4.108926 2.514233 2.446770 5.008692 0.000000 2.438004 4.852870 4.224731 3.744119 9.818440 2.456095 3.644085 3.824569 1.407510 5.624697 2.832151 0.000000 4.630284 2.944811 2.490211 7.847550 3.739723 4.444661 3.759992 3.052367 5.043498 1.419229 5.462479 6.396340 0.000000 4.311136 4.150750 2.480052 8.574361 3.739348 4.891342 2.966241 3.707430 5.127529 1.417807 6.139965 6.503119 2.438896 0.000000 4.256423 4.289951 4.903816 1.398259 10.399345 2.461977 4.968433 3.822036 2.837963 6.252354 1.418433 2.469217 6.751815 7.342457 0.000000 3.724784 5.089285 5.077744 2.455216 10.708743 2.825250 4.761890 4.316113 2.432604 6.490422 2.447928 1.407750 7.132161 7.478814 1.429427 0.000000 5.873449 4.197119 3.774577 9.216408 2.454419 5.842115 4.913433 4.427261 6.408056 2.452690 6.841258 7.765138 1.404193 2.812345 8.146818 8.533117 0.000000 5.626206 5.127713 3.774678 9.851205 2.455059 6.196045 4.338857 4.911087 6.478279 2.460193 7.402235 7.856438 2.822781 1.408341 8.650132 8.829904 2.444232 0.000000 6.319645 5.168181 4.303184 10.161790 1.396912 6.620664 5.173573 5.225312 7.051655 2.862824 7.728454 8.436459 2.464166 2.458860 9.028537 9.321944 1.426082 1.423035 0.000000 2.058921 4.464094 2.113393 7.378370 6.083567 3.772986 1.098283 3.374435 3.286488 2.582258 5.175695 4.457670 3.829649 2.626810 6.004931 5.686677 4.764094 3.862759 4.801413 0.000000 2.093131 3.974902 2.136792 6.246450 7.075770 2.920884 1.111060 2.840776 2.651757 3.155124 4.146890 3.779371 4.488116 3.357311 4.950291 4.783221 5.601606 4.748440 5.735565 1.821564 0.000000 4.610068 2.550121 4.061292 2.723105 8.981965 2.153342 4.727209 2.681418 3.425855 5.139866 1.095973 3.926895 5.412756 6.306538 2.199228 3.455762 6.722503 7.471714 7.674206 5.783115 4.744609 0.000000 2.652045 5.799290 4.848685 4.635968 10.282348 3.441611 4.008369 4.695116 2.165122 6.187897 3.926151 1.094100 7.021250 6.939353 3.465922 2.183923 8.340895 8.273117 8.923149 4.620226 4.165785 5.020615 0.000000 4.673439 2.470437 2.717239 7.221261 4.617405 4.103954 4.080184 2.804995 4.834929 2.176337 4.946113 6.100646 1.092048 3.430130 6.210886 6.687423 2.165404 3.914760 3.450099 4.348312 4.849991 4.825483 6.802636 0.000000 4.116962 4.623747 2.716582 8.576820 4.612052 4.939144 2.695776 3.979002 5.008071 2.186606 6.211381 6.316801 3.439025 1.096311 7.318953 7.346092 3.907972 2.159874 3.441471 2.283664 2.797568 6.481866 6.671886 4.345931 0.000000 4.603829 6.161976 6.145734 2.692637 11.772221 3.922014 5.735046 5.411977 3.424154 7.559390 3.442976 2.168354 8.199208 8.523305 2.189597 1.096775 9.597267 9.879999 10.387206 6.606647 5.722822 4.369820 2.511631 7.734655 8.350936 0.000000 6.704038 4.685964 4.652406 9.669301 2.693746 6.503625 5.863113 5.107797 7.143494 3.441112 7.382709 8.456289 2.164434 3.909125 8.681211 9.140628 1.096835 3.441261 2.186566 5.756370 6.592219 7.172408 9.062364 2.484789 5.004658 10.190072 0.000000 6.312397 6.112593 4.648995 10.721441 2.700610 7.058747 4.987139 5.838564 7.251876 3.448143 8.286029 8.601682 3.919398 2.170658 9.504426 9.625566 3.443342 1.096694 2.186557 4.389298 5.260697 8.384582 8.948051 5.011347 2.475465 10.656509 4.355794 0.000000 6.231436 6.157945 7.006753 1.015049 12.434996 4.565677 7.039717 5.871635 4.832650 8.337518 3.372756 4.070754 8.758623 9.437956 2.108288 2.670472 10.138549 10.738699 11.078619 8.064062 6.946843 3.734060 4.794504 8.128605 9.395896 2.475396 10.593638 11.594415 0.000000 6.240228 5.042108 6.379122 1.015217 11.478905 4.072898 6.739709 5.071140 4.838136 7.574965 2.667854 4.569281 7.858163 8.722238 2.105768 3.377737 9.180411 9.940033 10.167999 7.814460 6.647676 2.510954 5.529324 7.188217 8.792277 3.704714 9.568884 10.831523 1.743469 0.000000 8.289228 6.760547 6.278938 11.860656 1.015371 8.475391 7.229424 7.044830 8.980312 4.855409 9.482057 10.345609 4.066130 4.560099 10.804494 11.175971 2.669422 3.376151 2.105462 6.837462 7.831890 9.308994 10.845096 4.771698 5.505005 12.238147 2.476089 3.712442 12.794665 11.781112 0.000000 8.171155 7.208790 6.284240 12.224643 1.015343 8.658214 6.967514 7.275226 9.021536 4.863142 9.783368 10.400032 4.566170 4.075367 11.085498 11.344681 3.377828 2.676014 2.107430 6.424066 7.424342 9.713150 10.813270 5.513729 4.773586 12.403056 3.706118 2.490213 13.144755 12.218249 1.743146 0.000000 1.1871903 0.1713433 0.1552578 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= 207 207 207 207 207 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 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= 9870 NPrTT= 51159 LenC2= 8499 LenP2D= 27844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.31D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -854.563184156396 -854.492349978171 0.070834178226 -854.749378134186 -0.257028156016 -854.849773878290 -0.100395744103 -854.893346182716 -0.043572304427 -854.896757089081 -0.003410906365 -854.897504549413 -0.000747460332 -854.897583654493 -0.000079105080 -854.897596390333 -0.000012735840 -854.897516728281 0.000079662052 -854.897516158872 0.000000569409 -854.897517136561 -0.000000977689 -854.897517161657 -0.000000025096 -854.897517209955 -0.000000048298 -854.897517213192 -0.000000003237 -854.897517213206 -0.000000000014 -854.897517213243 -0.000000000037 -854.897517213255 -0.000000000012 -854.897517213 18 8.518576657393e+02 -4.679177614110e+03 1.630228715968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.90134601e-01 -3.91346705e-01 3.48241407e-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 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 -0.017476760 -0.023480196 -0.009243185 -0.027639963 0.057348749 0.000630269 -0.009846361 0.007447124 -0.006354682 -0.007592836 -0.007653151 -0.001235132 0.010846122 -0.002088652 0.000360088 -0.007791059 -0.001645186 0.003095932 -0.009943634 -0.004943153 0.000417088 0.024648458 -0.038563301 0.004989813 0.029281713 0.001144354 -0.001674233 0.030774045 -0.005090712 0.001461713 -0.003929852 0.005618207 0.002248269 0.008601324 -0.006332061 -0.002244868 -0.009486894 0.014828475 -0.013927630 -0.009099186 -0.008187510 0.007642304 0.022049144 0.028737698 0.005849982 0.004618013 -0.016843158 -0.004886106 0.009860755 0.008594355 -0.005747956 0.002393182 -0.012786432 0.005935403 -0.039524742 0.005678875 0.000410883 -0.004834840 -0.000324831 -0.001491832 0.004578838 -0.002617403 0.009586794 -0.005989619 0.003582090 0.000524648 -0.001705010 -0.005603499 -0.001039002 0.006324486 0.000941228 0.002120199 0.004287028 -0.004047716 0.002623214 0.006172184 -0.000970951 -0.000279169 -0.002793706 0.004583958 -0.002545462 -0.004619203 -0.003464473 0.002068565 0.003436992 0.001412140 0.000172961 0.001424643 0.003399727 0.000671837 -0.003178402 0.001958740 -0.000736144 -0.003844858 -0.000633334 0.000595438 0.057348749 0.012344514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -854.913416648040 -854.913462778314 -0.000046130274 -854.913454858934 0.000007919380 -854.913463534919 -0.000008675985 -854.913463807273 -0.000000272354 -854.913463824905 -0.000000017631 -854.913463826697 -0.000000001792 -854.913463826824 -0.000000000127 -854.913463826871 -0.000000000047 -854.913463827 9 8.507663124152e+02 -4.643683890772e+03 1.613223964245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 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 1.13238 0.85929 0.94917 0.91034 1.01159 1.19524 1.21133 0.19973 0.38849 0.38331 1.13251 0.85919 0.97193 0.86492 1.30351 1.04343 1.02998 0.42910 0.23771 0.38373 1.15917 0.83100 0.81555 0.74248 0.95956 0.94878 1.17834 0.14794 0.04710 0.45134 1.15901 0.83144 0.80852 0.75700 0.96172 0.99415 1.20262 0.20674 0.25618 0.53199 1.15902 0.83143 0.80956 0.75552 0.94770 1.06997 1.13923 0.19475 0.34765 0.44510 1.17428 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6.9827 1.7960 -6.5623 38.8942 -16.3634 -22.5308 6.9827 1.7960 -6.5623 -47.4575 4.4600 -6.4406 16.5358 62.6843 -10.4984 -7.4602 0.1208 1.8245 38.8579 -4533.3211 -1005.6101 -298.3455 113.1559 -6.4562 52.5796 -9.9076 -6.0915 -17.1548 -1206.3326 -1383.7662 -207.4622 -53.0727 39.5921 -16.3994 0 -854.9134638 9.832E-9 6.43E-5 28.9168827,-12.165758,-16.7511247,5.1914333,1.335316,-4.8789007 C01 [X(C14H13N3O2)] -0.2083693 -0.3538854 0.2334176 @ 0.000157307 0.000029777 0.000024846 -0.000032568 -0.000001192 0.000002646 -0.000099808 -0.000183160 -0.000057957 -0.000043519 -0.000044605 0.000007215 0.000063437 -0.000008589 0.000010470 -0.000003297 -0.000020855 0.000051233 -0.000149482 0.000195354 0.000065721 0.000169722 0.000155085 0.000003400 -0.000112388 -0.000193066 -0.000083239 0.000162091 0.000029995 -0.000035168 -0.000071217 0.000002965 0.000002885 0.000011923 0.000054680 0.000002394 -0.000048251 0.000029830 -0.000027308 -0.000074463 -0.000016140 0.000004219 0.000135245 0.000073501 0.000009579 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AuxInfo=1/0/N:17,18,16,13,14,12,11,7,19,15,10,6,9,8,5,4,3,2,1/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32OO1NNNC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1s3;s2s3s6;s1s6;s3;s6;s9;s10;s10;s4s11;s12s15;s13;s14;s5s17s18;s7;s7;s11;s12;s13;s14;s16;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000029205 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:17,18,16,13,14,12,11,7,19,15,10,6,9,8,5,4,3,2,1/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32OO1NNNC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1s3;s2s3s6;s1s6;s3;s6;s9;s10;s10;s4s11;s12s15;s13;s14;s5s17s18;s7;s7;s11;s12;s13;s14;s16;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14458.inp" -scrdir="/scratch/" chk=000029205-Freq.chk nprocshared=8 mem=31GB #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 000029205 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 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 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 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 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| 0.000203 0.000063 0.017895 0.006345 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.105903e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1324.7801559112 216 508 216 67 67 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 0 242.1686999999999 AuxInfo=1/0/N:17,18,16,13,14,12,11,7,19,15,10,6,9,8,5,4,3,2,1/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32OO1NNNC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1s3;s2s3s6;s1s6;s3;s6;s9;s10;s10;s4s11;s12s15;s13;s14;s5s17s18;s7;s7;s11;s12;s13;s14;s16;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.150416 0.000000 2.441008 2.360622 0.000000 5.654591 5.178179 6.161704 0.000000 7.673253 6.447951 5.700009 11.508992 0.000000 2.459409 2.428811 2.441906 3.742706 8.005999 0.000000 1.466608 3.653186 1.476849 6.325722 6.533745 2.722691 0.000000 2.901035 1.269337 1.411862 4.962456 6.595547 1.497896 2.467555 0.000000 1.418488 3.683079 2.817511 4.236140 8.439417 1.419831 2.369929 2.536195 0.000000 3.647619 2.900468 1.440792 7.455062 4.259719 3.805515 2.518846 2.507730 4.224168 0.000000 3.745394 2.887464 3.739948 2.450910 9.086746 1.413046 4.108926 2.514233 2.446770 5.008692 0.000000 2.438004 4.852870 4.224731 3.744119 9.818440 2.456096 3.644085 3.824570 1.407511 5.624697 2.832152 0.000000 4.630284 2.944811 2.490211 7.847549 3.739723 4.444660 3.759992 3.052366 5.043497 1.419228 5.462479 6.396340 0.000000 4.311136 4.150750 2.480052 8.574360 3.739348 4.891341 2.966241 3.707429 5.127529 1.417807 6.139964 6.503119 2.438895 0.000000 4.256423 4.289950 4.903816 1.398259 10.399346 2.461977 4.968433 3.822036 2.837964 6.252354 1.418433 2.469217 6.751815 7.342457 0.000000 3.724785 5.089284 5.077744 2.455215 10.708743 2.825251 4.761890 4.316113 2.432605 6.490423 2.447928 1.407751 7.132161 7.478815 1.429426 0.000000 5.873449 4.197120 3.774577 9.216409 2.454418 5.842115 4.913433 4.427261 6.408056 2.452690 6.841258 7.765139 1.404194 2.812345 8.146819 8.533118 0.000000 5.626206 5.127713 3.774679 9.851205 2.455058 6.196045 4.338858 4.911086 6.478279 2.460193 7.402235 7.856438 2.822780 1.408342 8.650132 8.829904 2.444232 0.000000 6.319645 5.168182 4.303184 10.161790 1.396912 6.620663 5.173573 5.225312 7.051654 2.862824 7.728454 8.436459 2.464166 2.458860 9.028537 9.321944 1.426082 1.423035 0.000000 2.058921 4.464093 2.113393 7.378370 6.083567 3.772986 1.098283 3.374435 3.286488 2.582258 5.175695 4.457670 3.829648 2.626810 6.004931 5.686677 4.764094 3.862759 4.801413 0.000000 2.093132 3.974902 2.136792 6.246450 7.075770 2.920884 1.111060 2.840776 2.651757 3.155123 4.146890 3.779371 4.488116 3.357311 4.950291 4.783222 5.601606 4.748441 5.735565 1.821564 0.000000 4.610068 2.550121 4.061292 2.723105 8.981965 2.153342 4.727209 2.681418 3.425855 5.139866 1.095973 3.926895 5.412756 6.306537 2.199229 3.455762 6.722504 7.471714 7.674206 5.783116 4.744610 0.000000 2.652045 5.799289 4.848685 4.635968 10.282347 3.441611 4.008369 4.695116 2.165121 6.187896 3.926151 1.094099 7.021250 6.939353 3.465921 2.183923 8.340895 8.273117 8.923148 4.620226 4.165784 5.020614 0.000000 4.673439 2.470437 2.717239 7.221261 4.617405 4.103953 4.080184 2.804995 4.834929 2.176337 4.946113 6.100647 1.092049 3.430130 6.210887 6.687423 2.165404 3.914759 3.450099 4.348311 4.849991 4.825483 6.802636 0.000000 4.116962 4.623746 2.716581 8.576820 4.612051 4.939144 2.695776 3.979002 5.008070 2.186605 6.211381 6.316801 3.439024 1.096310 7.318952 7.346093 3.907972 2.159875 3.441470 2.283664 2.797568 6.481866 6.671885 4.345930 0.000000 4.603829 6.161975 6.145734 2.692638 11.772221 3.922015 5.735046 5.411977 3.424154 7.559390 3.442977 2.168354 8.199208 8.523305 2.189597 1.096775 9.597268 9.880000 10.387206 6.606647 5.722822 4.369820 2.511631 7.734655 8.350936 0.000000 6.704039 4.685964 4.652406 9.669301 2.693746 6.503624 5.863113 5.107796 7.143494 3.441112 7.382709 8.456289 2.164434 3.909126 8.681210 9.140628 1.096835 3.441261 2.186567 5.756370 6.592219 7.172408 9.062364 2.484789 5.004658 10.190072 0.000000 6.312396 6.112593 4.648995 10.721441 2.700610 7.058747 4.987139 5.838563 7.251875 3.448143 8.286029 8.601682 3.919397 2.170658 9.504425 9.625566 3.443342 1.096694 2.186556 4.389297 5.260697 8.384582 8.948050 5.011347 2.475465 10.656509 4.355794 0.000000 6.231437 6.157945 7.006754 1.015049 12.434997 4.565677 7.039717 5.871636 4.832651 8.337519 3.372757 4.070755 8.758624 9.437957 2.108289 2.670472 10.138550 10.738700 11.078619 8.064062 6.946844 3.734061 4.794504 8.128605 9.395896 2.475397 10.593639 11.594415 0.000000 6.240229 5.042107 6.379122 1.015217 11.478905 4.072899 6.739710 5.071140 4.838137 7.574965 2.667854 4.569282 7.858163 8.722237 2.105769 3.377737 9.180412 9.940034 10.167999 7.814460 6.647676 2.510954 5.529324 7.188217 8.792277 3.704714 9.568884 10.831523 1.743469 0.000000 8.289228 6.760547 6.278938 11.860656 1.015371 8.475391 7.229424 7.044830 8.980312 4.855409 9.482057 10.345609 4.066131 4.560099 10.804494 11.175972 2.669421 3.376151 2.105462 6.837461 7.831890 9.308994 10.845096 4.771698 5.505004 12.238148 2.476090 3.712441 12.794666 11.781112 0.000000 8.171155 7.208790 6.284239 12.224643 1.015342 8.658213 6.967513 7.275226 9.021535 4.863141 9.783367 10.400031 4.566170 4.075367 11.085498 11.344681 3.377827 2.676014 2.107430 6.424065 7.424341 9.713149 10.813269 5.513728 4.773586 12.403056 3.706119 2.490213 13.144755 12.218249 1.743145 0.000000 C14H13N3O2 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 0 242.1686999999999 AuxInfo=1/0/N:17,18,16,13,14,12,11,7,19,15,10,6,9,8,5,4,3,2,1/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32OO1NNNC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1s3;s2s3s6;s1s6;s3;s6;s9;s10;s10;s4s11;s12s15;s13;s14;s5s17s18;s7;s7;s11;s12;s13;s14;s16;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1871903 0.1713433 0.1552578 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= 9870 NPrTT= 51159 LenC2= 8499 LenP2D= 27844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.31D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -854.591790595530 -854.679895194258 -0.088104598728 -854.726955394999 -0.047060200741 -854.345860466554 0.381094928445 -854.889743818534 -0.543883351979 -854.909340712544 -0.019596894010 -854.913289053814 -0.003948341270 -854.913454395807 -0.000165341993 -854.913479076099 -0.000024680292 -854.913458808775 0.000020267323 -854.913458413597 0.000000395179 -854.913459194833 -0.000000781236 -854.913459292782 -0.000000097949 -854.913459338188 -0.000000045406 -854.913459341385 -0.000000003197 -854.913459341593 -0.000000000208 -854.913459341609 -0.000000000015 -854.913459341627 -0.000000000018 -854.913459342 18 8.507663491409e+02 -4.643683939596e+03 1.613223975202e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905776. IVT= 161962 IEndB= 161962 NGot= 4160749568 MDV= 3885952841 LenX= 3885952841 LenY= 3885905744 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= 23436 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= 4160749028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753413. 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= 23436 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= 1.01D-14 1.01D-09 XBig12= 8.37D+02 1.72D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.01D-14 1.01D-09 XBig12= 1.74D+02 2.16D+00. 96 vectors produced by pass 2 Test12= 1.01D-14 1.01D-09 XBig12= 7.69D-01 1.01D-01. 96 vectors produced by pass 3 Test12= 1.01D-14 1.01D-09 XBig12= 5.00D-04 2.07D-03. 80 vectors produced by pass 4 Test12= 1.01D-14 1.01D-09 XBig12= 9.02D-08 2.50D-05. 9 vectors produced by pass 5 Test12= 1.01D-14 1.01D-09 XBig12= 9.31D-12 2.36D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.01D-09 XBig12= 1.84D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 476 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.798 -7.125 164.731 3.099 -5.583 96.915 566.430 -21.224 384.792 9.382 -4.747 174.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1539.400S Wed May 3 09:58:13 2017 -18.79178 -18.72577 -14.03654 -14.00663 -14.00486 -9.99574 -9.99050 -9.95624 -9.95021 -9.94805 -9.93556 -9.91452 -9.90765 -9.90650 -9.90498 -9.89960 -9.89916 -9.89742 -9.89654 -0.97939 -0.93640 -0.85635 -0.83837 -0.83797 -0.76645 -0.75586 -0.69316 -0.67837 -0.67117 -0.66163 -0.62182 -0.59317 -0.55783 -0.54987 -0.54388 -0.50482 -0.49669 -0.47810 -0.47450 -0.46880 -0.46491 -0.44992 -0.43134 -0.41083 -0.39518 -0.38883 -0.38672 -0.37934 -0.37137 -0.36086 -0.35351 -0.35064 -0.34104 -0.33953 -0.33170 -0.32447 -0.30801 -0.30200 -0.28486 -0.27758 -0.23763 -0.22679 -0.22272 -0.21715 -0.19654 -0.16495 -0.16044 -0.06998 -0.03133 -0.01975 -0.01007 0.02401 0.05102 0.05777 0.06365 0.08542 0.10427 0.10556 0.10644 0.11052 0.11343 0.11660 0.13000 0.14263 0.15577 0.15789 0.16177 0.16321 0.17126 0.17651 0.18744 0.19387 0.20164 0.21581 0.22629 0.23640 0.24548 0.24841 0.26123 0.26985 0.27110 0.28122 0.28470 0.28900 0.29366 0.30046 0.30680 0.32400 0.32791 0.33386 0.33946 0.34678 0.34966 0.35749 0.36520 0.36762 0.37040 0.38268 0.38703 0.39531 0.39561 0.40043 0.41336 0.41507 0.41930 0.42123 0.42883 0.43101 0.44251 0.44432 0.44720 0.46055 0.46818 0.47263 0.47511 0.49309 0.50092 0.50803 0.51355 0.52729 0.54986 0.55129 0.58157 0.61514 0.62240 0.63332 0.63407 0.64176 0.64794 0.65996 0.67369 0.69112 0.69940 0.71283 0.74175 0.74990 0.76215 0.80540 0.80754 0.81804 0.83946 0.86953 0.88460 0.89819 0.90402 0.90565 0.91302 0.93062 0.94794 0.96518 0.97621 0.98252 0.99448 1.01482 1.03245 1.04657 1.05246 1.05690 1.06089 1.11995 1.12946 1.14491 1.16409 1.17304 1.19744 1.20883 1.22868 1.26736 1.32514 1.35594 1.39586 1.40600 1.45526 1.47430 1.54775 1.71043 1.79224 22.27017 22.33841 22.50186 22.52179 22.55311 22.57563 22.58298 22.60493 22.63634 22.66802 22.70976 22.71636 22.78141 22.78633 31.49091 31.49682 31.55603 41.56098 41.58181 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 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 -0.240866 -0.256008 -0.281300 -0.709347 -0.699923 0.156367 -0.332611 0.132266 0.180001 0.478750 -0.564468 -0.338018 -0.321281 -0.362041 0.536082 -0.409719 -0.424719 -0.431223 0.519746 0.251717 0.226216 0.264674 0.248252 0.267836 0.228772 0.221470 0.218157 0.216309 0.303942 0.310952 0.306159 0.303860 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 -0.240866 -0.256008 -0.281300 -0.094453 -0.089904 0.156367 0.145321 0.132266 0.180001 0.478750 -0.299794 -0.089766 -0.053445 -0.133270 0.536082 -0.188249 -0.206562 -0.214915 0.519746 0.00000 -2.10992162e-01 3.46830433e-01 -2.41511189e-01 3.33798491e+02 -7.12491621e+00 1.64731491e+02 3.09901523e+00 -5.58326436e+00 9.69152910e+01 -4.9914 -2.6272 -0.0002 0.0004 0.0005 8.2218 29.9481 50.9189 60.9447 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 29.8236 50.8938 60.9430 108.2800 140.1493 162.0752 176.9247 226.2612 242.8806 260.6141 325.6540 325.9898 340.9082 360.0000 362.7857 367.9871 373.7771 394.2711 408.8642 411.1903 439.8632 446.5505 497.0023 503.9892 518.4906 550.4599 583.2474 636.9909 659.5615 687.3482 709.3713 718.7112 746.0008 761.0521 782.5592 801.5425 817.1685 821.7168 828.2840 900.4996 916.5157 919.3398 938.9173 947.0976 957.3624 997.7817 1017.8781 1022.8244 1044.3855 1076.7937 1105.2423 1136.2231 1152.7546 1178.7643 1194.5838 1216.9029 1257.5862 1263.8048 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