Gaussian 09 GINC-KIMIK2065 CBGUSER 000256536 EM64L-G09RevD.01 24-Feb-2018 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 228.1652999999999 0 1 AuxInfo=1/0/N:18,16,17,12,13,7,6,15,11,9,10,8,14,3,5,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:30O1NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s4s8;s2s4;s9;s9;s1s5s10;s3s5;s12;s13;s16s17;s6;s6;s7;s7;s11;s3;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22152.inp" -scrdir="/scratch/" chk=000256536.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 000256536 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 10 11 12 12 13 13 15 16 16 17 17 18 14 6 8 11 8 15 24 10 11 14 15 7 19 20 9 21 22 10 12 13 14 23 16 25 17 26 27 18 28 18 29 30 1.2011 1.4718 1.3962 1.4373 1.3961 1.4324 1.0171 1.3949 1.3374 1.4604 1.2951 1.539 1.1155 1.1163 1.5036 1.1119 1.1117 1.4222 1.4041 1.4028 1.471 1.0784 1.3972 1.0883 1.3978 1.0903 1.1023 1.3987 1.0898 1.3983 1.0907 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 8 15 10 14 2 2 2 7 7 19 6 6 6 9 9 21 2 2 3 7 7 12 4 4 8 2 2 4 9 9 16 9 9 17 1 1 5 3 3 5 12 12 18 13 13 18 16 16 17 2 2 2 3 3 3 4 5 6 6 6 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 8 11 11 15 24 24 11 15 7 19 20 19 20 20 9 21 22 21 22 22 3 10 10 12 13 13 8 14 14 4 23 23 16 25 25 17 26 26 5 10 10 5 27 27 18 28 28 18 29 29 17 30 30 127.6942 126.7543 105.491 114.9569 121.1869 122.8326 106.6235 124.6988 112.3359 109.305 108.3171 110.6016 109.7175 106.3613 112.216 109.9159 109.1077 110.7573 109.8274 104.7396 130.6043 106.7902 122.5748 120.0789 120.2913 119.6259 109.6065 129.2182 121.1753 111.4728 121.8196 126.7024 120.0581 120.1949 119.7384 120.0611 120.2228 119.7159 119.2228 128.6372 112.1398 124.4255 114.0231 121.54 120.2136 119.8581 119.9261 120.2216 119.7568 120.0215 119.8185 120.1054 120.0729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 6 6 11 11 6 6 8 8 15 15 24 24 8 8 24 24 11 11 10 10 15 15 14 14 2 2 2 19 19 19 20 20 20 6 6 21 21 22 22 2 2 3 3 7 7 13 13 7 7 12 12 4 4 8 8 9 9 25 25 9 9 26 26 12 12 28 28 13 13 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 6 6 6 6 6 6 8 8 8 8 11 11 11 11 8 8 8 8 15 15 15 15 10 10 11 11 14 14 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 19 20 7 19 20 3 10 3 10 4 23 4 23 2 10 2 10 5 27 5 27 8 14 2 23 1 10 3 27 9 21 22 9 21 22 9 21 22 12 13 12 13 12 13 4 14 4 14 16 25 16 25 17 26 17 26 1 5 1 5 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 79.8445 -43.3166 -158.8077 -96.9103 139.9286 24.4375 3.4865 -178.5323 -179.2111 -1.23 178.5673 -2.2048 1.2315 -179.5406 179.2968 1.5905 -11.9616 170.3321 -1.9613 179.2553 -170.4962 10.7204 -0.1207 179.9105 -0.6868 -179.8685 179.0565 -0.794 1.6495 -179.6544 -75.204 48.5174 162.8419 47.2265 170.9479 -74.7276 164.2532 -72.0254 42.2991 -72.8567 106.4295 163.8933 -16.8204 48.6862 -132.0275 0.883 -179.1453 179.0642 -0.9641 179.0752 -1.9947 -0.2158 178.7143 -179.1117 0.7355 0.1778 -179.975 0.5756 -179.5914 -179.39 0.4429 -0.031 179.4355 -178.9659 0.5005 0.1072 -179.7792 -179.7407 0.3729 0.3161 179.672 -179.15 0.2059 -0.3543 -179.7104 179.5318 0.1757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 8098 LenP2D= 27340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.83D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00364 0.00805 0.00872 0.01173 0.01250 0.01509 0.01565 0.01633 0.01663 0.01820 0.01851 0.01959 0.02042 0.02085 0.02099 0.02108 0.02113 0.02115 0.02119 0.02131 0.02539 0.04075 0.04976 0.05133 0.05393 0.05696 0.05915 0.09348 0.09732 0.12984 0.13499 0.15113 0.15503 0.15989 0.15997 0.15999 0.16000 0.16003 0.16026 0.20753 0.21999 0.22040 0.22050 0.22471 0.23466 0.23872 0.24131 0.24566 0.24774 0.25030 0.25505 0.28203 0.31895 0.32017 0.32230 0.32314 0.32410 0.32597 0.33442 0.34179 0.34401 0.34737 0.34789 0.34854 0.34919 0.35056 0.36183 0.36284 0.37490 0.38730 0.41164 0.41611 0.41686 0.44635 0.44820 0.45185 0.45391 0.45676 0.45906 0.46718 0.47616 0.55410 0.63912 0.87184 RFO step: Lambda=-6.46419359D-07. 1 2 3 0.00202448 0.00000206 0.00000000 0.00000135 0.00000083 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.37488 2.78624 2.62916 2.67917 2.61579 2.65625 1.93799 2.66331 2.52640 2.76299 2.48182 2.94006 2.09140 2.08720 2.87503 2.08771 2.09340 2.66852 2.68779 2.67865 2.78187 2.05651 2.67332 2.07453 2.67210 2.07163 2.07354 2.67573 2.07045 2.67185 2.06951 2.06950 2.25041 2.19869 1.83319 2.01753 2.14235 2.10824 1.83597 2.12634 1.99439 1.90021 1.86612 1.92054 1.91033 1.86742 1.97347 1.89706 1.86414 1.93051 1.92453 1.87012 2.27032 1.87489 2.13757 2.09917 2.11313 2.07016 1.90933 2.26600 2.10780 1.97132 2.11741 2.19443 2.10750 2.08935 2.08604 2.10816 2.08575 2.08924 2.10188 2.20125 1.98005 2.19685 1.99544 2.09090 2.09517 2.09274 2.09518 2.09791 2.09039 2.09486 2.08739 2.09769 2.09807 1.42913 -0.72569 -2.73753 -1.76488 2.36349 0.35165 -0.02401 3.08697 -3.12169 -0.01071 -3.09387 0.04058 0.00552 3.13997 3.11017 0.00320 -0.21599 2.96023 -0.01270 3.12675 -2.97362 0.16582 -0.00895 3.12131 0.00209 -3.13199 3.11888 -0.02235 0.02342 -3.11592 -1.17074 0.98008 2.99248 0.97308 3.12390 -1.14689 3.02052 -1.11185 0.90055 -1.23415 1.86606 2.91683 -0.26614 0.85140 -2.33157 0.01255 -3.11891 3.12638 -0.00509 3.09139 -0.07612 -0.00983 3.10584 -3.09189 0.03974 0.00900 3.14063 0.02641 -3.11557 -3.12762 0.01358 0.00112 3.12850 -3.11460 0.01278 0.00055 3.13608 -3.13106 0.00447 0.00856 3.14091 -3.11880 0.01356 -0.00941 3.14143 3.13827 0.00592 0.00023 0.00004 0.00002 -0.00003 -0.00007 0.00000 0.00001 -0.00003 -0.00005 0.00010 -0.00011 0.00006 -0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00002 0.00005 0.00010 0.00010 0.00004 0.00008 0.00005 0.00006 0.00003 0.00000 0.00006 0.00002 0.00009 0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00004 0.00014 -0.00005 -0.00004 -0.00001 -0.00007 0.00002 0.00020 -0.00006 -0.00008 -0.00006 -0.00005 0.00005 0.00000 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00007 0.00000 -0.00007 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 0.00003 0.00006 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00001 0.00005 -0.00001 0.00003 0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00007 0.00002 -0.00007 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00005 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00006 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00004 0.00005 -0.00003 -0.00014 0.00022 -0.00003 0.00013 -0.00003 0.00036 -0.00013 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00006 0.00000 -0.00002 -0.00024 0.00002 -0.00001 0.00004 -0.00002 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00026 -0.00021 0.00000 0.00000 0.00020 -0.00025 -0.00009 -0.00010 0.00023 0.00014 -0.00027 0.00018 -0.00029 -0.00002 0.00042 -0.00003 -0.00023 -0.00001 -0.00032 0.00016 0.00003 -0.00005 0.00002 -0.00004 0.00008 -0.00002 0.00004 -0.00008 0.00004 0.00009 -0.00008 -0.00003 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00002 -0.00020 0.00015 0.00003 0.00001 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0.00026 0.00007 0.00010 -0.00046 0.00038 0.00000 -0.00003 -0.00009 0.00013 0.00005 0.00024 0.00011 -0.00039 0.00026 -0.00022 0.00021 0.00004 0.00002 -0.00018 -0.00016 -0.00009 0.00025 0.00016 -0.00016 0.00005 0.00016 0.00015 -0.00012 -0.00004 -0.00001 0.00005 -0.00005 -0.00006 -0.00009 0.00015 0.00005 -0.00009 0.00004 0.00003 -0.00004 0.00001 0.00049 -0.00018 -0.00030 -0.00001 0.00005 -0.00004 -0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00005 0.00004 0.00208 0.00259 0.00260 -0.00026 0.00025 0.00026 -0.00239 -0.00052 -0.00044 0.00143 0.00184 0.00132 -0.00006 -0.00058 0.00202 -0.00009 0.00215 0.00004 -0.00046 0.00018 -0.00056 0.00008 0.00221 0.00059 -0.00133 -0.00078 -0.00063 0.00050 0.00024 -0.00044 0.00164 0.00141 0.00142 0.00104 0.00080 0.00082 0.00108 0.00085 0.00086 -0.00270 -0.00311 -0.00241 -0.00282 -0.00271 -0.00312 -0.00230 -0.00086 -0.00061 0.00084 -0.00008 -0.00007 0.00033 0.00034 0.00006 0.00037 -0.00035 -0.00004 0.00198 0.00078 0.00020 -0.00100 -0.00008 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-0.00087 -0.00001 -0.00074 0.00012 0.00279 0.00057 -0.00225 -0.00048 -0.00076 0.00073 0.00041 -0.00050 0.00079 0.00081 0.00088 0.00068 0.00070 0.00077 0.00063 0.00065 0.00072 -0.00149 -0.00144 -0.00146 -0.00141 -0.00175 -0.00170 -0.00234 -0.00036 -0.00097 0.00101 0.00026 0.00020 0.00021 0.00015 -0.00034 -0.00004 -0.00028 0.00001 0.00264 0.00105 0.00020 -0.00139 0.00001 -0.00009 0.00007 -0.00003 0.00013 -0.00001 -0.00016 -0.00030 -0.00017 -0.00007 -0.00006 0.00003 0.00009 0.00000 0.00024 0.00015 2.37513 2.78626 2.62910 2.67901 2.61560 2.65620 1.93804 2.66326 2.52632 2.76330 2.48165 2.94011 2.09132 2.08704 2.87517 2.08774 2.09330 2.66838 2.68797 2.67892 2.78224 2.05666 2.67354 2.07471 2.67228 2.07176 2.07353 2.67591 2.07055 2.67211 2.06958 2.06961 2.25022 2.19887 1.83320 2.01750 2.14247 2.10813 1.83594 2.12648 1.99473 1.89997 1.86612 1.92050 1.91025 1.86744 1.97392 1.89685 1.86374 1.93041 1.92446 1.87044 2.27019 1.87488 2.13775 2.09929 2.11309 2.07009 1.90936 2.26596 2.10779 1.97135 2.11724 2.19456 2.10757 2.08927 2.08605 2.10819 2.08568 2.08927 2.10218 2.20122 1.97979 2.19684 1.99535 2.09099 2.09514 2.09275 2.09520 2.09789 2.09038 2.09489 2.08741 2.09765 2.09809 1.43104 -0.72377 -2.73551 -1.76324 2.36514 0.35340 -0.02481 3.08768 -3.12226 -0.00977 -3.09279 0.03999 0.00637 3.13915 3.11200 0.00333 -0.21431 2.96020 -0.01356 3.12674 -2.97437 0.16594 -0.00617 3.12187 -0.00016 -3.13248 3.11812 -0.02162 0.02382 -3.11641 -1.16995 0.98089 2.99336 0.97376 3.12460 -1.14612 3.02115 -1.11120 0.90127 -1.23564 1.86462 2.91537 -0.26755 0.84965 -2.33327 0.01021 -3.11926 3.12541 -0.00407 3.09165 -0.07592 -0.00962 3.10599 -3.09223 0.03970 0.00872 3.14064 0.02905 -3.11452 -3.12742 0.01219 0.00114 3.12841 -3.11452 0.01275 0.00069 3.13607 -3.13122 0.00416 0.00839 3.14084 -3.11886 0.01358 -0.00931 3.14143 3.13851 0.00606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000043 0.009905 0.002025 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.140960e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 10 11 12 12 13 13 15 16 16 17 17 18 14 6 8 11 8 15 24 10 11 14 15 7 19 20 9 21 22 10 12 13 14 23 16 25 17 26 27 18 28 18 29 30 1.2567 1.4744 1.3913 1.4178 1.3842 1.4056 1.0255 1.4094 1.3369 1.4621 1.3133 1.5558 1.1067 1.1045 1.5214 1.1048 1.1078 1.4121 1.4223 1.4175 1.4721 1.0883 1.4147 1.0978 1.414 1.0963 1.0973 1.4159 1.0956 1.4139 1.0951 1.0951 -DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 8 8 8 15 10 14 2 2 2 7 7 19 6 6 6 9 9 21 2 2 3 7 7 12 4 4 8 2 2 4 9 9 16 9 9 17 1 1 5 3 3 5 12 12 18 13 13 18 16 16 17 2 2 2 3 3 3 4 5 6 6 6 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 8 11 11 15 24 24 11 15 7 19 20 19 20 20 9 21 22 21 22 22 3 10 10 12 13 13 8 14 14 4 23 23 16 25 25 17 26 26 5 10 10 5 27 27 18 28 28 18 29 29 17 30 30 128.939 125.9758 105.034 115.5957 122.7478 120.7933 105.1936 121.8303 114.2701 108.8743 106.9208 110.0387 109.4541 106.9954 113.0716 108.6935 106.8073 110.6101 110.2674 107.1502 130.0798 107.4231 122.4739 120.2738 121.0736 118.6113 109.3964 129.8323 120.7683 112.9482 121.3188 125.7315 120.751 119.7111 119.5214 120.7884 119.5044 119.7047 120.4291 126.1221 113.4488 125.87 114.33 119.7998 120.0446 119.9052 120.0452 120.2016 119.7706 120.0269 119.5988 120.1885 120.2105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 11 11 11 6 6 11 11 6 6 8 8 15 15 24 24 8 8 24 24 11 11 10 10 15 15 14 14 2 2 2 19 19 19 20 20 20 6 6 21 21 22 22 2 2 3 3 7 7 13 13 7 7 12 12 4 4 8 8 9 9 25 25 9 9 26 26 12 12 28 28 13 13 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 6 6 6 6 6 6 8 8 8 8 11 11 11 11 8 8 8 8 15 15 15 15 10 10 11 11 14 14 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 19 20 7 19 20 3 10 3 10 4 23 4 23 2 10 2 10 5 27 5 27 8 14 2 23 1 10 3 27 9 21 22 9 21 22 9 21 22 12 13 12 13 12 13 4 14 4 14 16 25 16 25 17 26 17 26 1 5 1 5 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 81.8829 -41.5789 -156.8491 -101.1201 135.4181 20.1479 -1.3755 176.8703 -178.8595 -0.6137 -177.2658 2.3253 0.316 179.9072 178.1995 0.1836 -12.3753 169.6087 -0.7274 179.1495 -170.3761 9.5008 -0.513 178.8377 0.1196 -179.4501 178.6987 -1.2804 1.3418 -178.529 -67.0784 56.1542 171.4564 55.7535 178.9861 -65.7117 173.0631 -63.7043 51.5979 -70.7117 106.9176 167.122 -15.2488 48.7818 -133.5889 0.7193 -178.7004 179.1283 -0.2914 177.1238 -4.3614 -0.5633 177.9515 -177.1524 2.2769 0.5154 179.9447 1.5132 -178.5091 -179.1996 0.7781 0.0644 179.2499 -178.4532 0.7323 0.0317 179.6841 -179.3965 0.2559 0.4904 179.9611 -178.6939 0.7768 -0.539 179.9905 179.8095 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 0 228.1652999999999 AuxInfo=1/0/N:18,16,17,12,13,7,6,15,11,9,10,8,14,3,5,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:30O1NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s4s8;s2s4;s9;s9;s1s5s10;s3s5;s12;s13;s16s17;s6;s6;s7;s7;s11;s3;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.673516 0.000000 4.133157 2.536868 0.000000 3.106166 2.293817 3.630687 0.000000 2.299623 4.138171 2.413814 3.788277 0.000000 6.106119 1.471806 3.207190 3.708912 5.288021 0.000000 6.772404 2.501251 3.739752 4.532838 5.842253 1.538970 0.000000 3.659034 1.396235 1.396062 2.302147 2.760945 2.574630 3.341075 0.000000 6.704646 3.151969 3.235263 5.096342 5.366306 2.525665 1.503577 3.385891 0.000000 2.410936 2.262606 2.471771 1.394919 2.432256 3.702496 4.466888 1.422210 4.624732 0.000000 4.353457 1.437296 3.634140 1.337354 4.561613 2.600713 3.500606 2.255499 4.358803 2.191274 0.000000 7.512924 4.032000 3.588190 6.122519 5.859175 3.203923 2.519605 4.130347 1.404092 5.495947 5.389652 0.000000 6.206748 3.613906 3.274820 5.051979 4.918135 3.503446 2.521165 3.482302 1.402781 4.458323 4.612118 2.426228 0.000000 1.201085 3.664354 2.936527 2.589253 1.460449 5.043115 5.710339 2.520381 5.584288 1.470964 3.632152 6.337299 5.177463 0.000000 3.495093 3.745163 1.432367 4.146319 1.295120 4.610781 5.084559 2.384980 4.427633 2.768176 4.559154 4.718817 4.125687 2.442072 0.000000 7.835282 5.059626 3.936873 6.956967 5.932962 4.467278 3.803527 4.820273 2.426680 6.115672 6.420663 1.397174 2.797371 6.683115 4.724241 0.000000 6.597536 4.734800 3.655027 6.039626 5.009133 4.686794 3.804914 4.280326 2.426102 5.206505 5.785929 2.797075 1.397777 5.599276 4.134208 2.420019 0.000000 7.411207 5.356703 3.966954 6.921578 5.528714 5.081856 4.307775 4.885674 2.804299 5.987998 6.592287 2.423861 2.424175 6.344559 4.440428 1.398655 1.398303 0.000000 6.415360 2.120435 3.026532 4.359117 5.288451 1.115545 2.195685 2.809956 2.702546 4.096668 3.403479 2.871001 3.833230 5.288221 4.436419 4.062090 4.789639 4.884687 0.000000 6.722411 2.108299 4.218892 4.003505 6.166528 1.116264 2.184869 3.419012 3.468142 4.327335 2.724675 4.098088 4.482092 5.748320 5.592312 5.431804 5.726920 6.126161 1.786628 0.000000 6.622400 2.682658 4.210503 4.264185 6.003830 2.184155 1.111897 3.566469 2.163811 4.412130 3.274118 3.428082 2.631399 5.672814 5.438388 4.580568 4.021095 4.818987 3.110709 2.604429 0.000000 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AuxInfo=1/0/N:18,16,17,12,13,7,6,15,11,9,10,8,14,3,5,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:30O1NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s4s8;s2s4;s9;s9;s1s5s10;s3s5;s12;s13;s16s17;s6;s6;s7;s7;s11;s3;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.694037 0.000000 4.165148 2.516284 0.000000 3.116564 2.296823 3.621810 0.000000 2.361867 4.154084 2.421567 3.822959 0.000000 6.135274 1.474412 3.210489 3.707118 5.314342 0.000000 6.914557 2.545628 3.787612 4.626601 5.958331 1.555815 0.000000 3.685414 1.391294 1.384216 2.302668 2.779319 2.586135 3.417509 0.000000 6.785679 3.147578 3.267471 5.119530 5.436444 2.567178 1.521401 3.415991 0.000000 2.434689 2.259720 2.451354 1.409363 2.453130 3.705138 4.561915 1.412122 4.653535 0.000000 4.358625 1.417755 3.594487 1.336911 4.569996 2.576791 3.555149 2.229133 4.346143 2.182031 0.000000 7.416318 3.965653 3.428657 6.048488 5.705248 3.241602 2.553323 4.019018 1.422320 5.378210 5.321964 0.000000 6.411165 3.654037 3.465605 5.128225 5.161970 3.567818 2.559310 3.619275 1.417479 4.587344 4.623993 2.441951 0.000000 1.256735 3.658565 2.910036 2.609847 1.462110 5.043377 5.811827 2.507601 5.620828 1.472105 3.628145 6.185318 5.348904 0.000000 3.553603 3.711369 1.405628 4.141312 1.313324 4.590666 5.133679 2.360719 4.455523 2.750725 4.516629 4.519199 4.348083 2.426531 0.000000 7.673363 4.982722 3.762724 6.841782 5.712170 4.518168 3.857290 4.686718 2.466143 5.952803 6.324947 1.414660 2.824598 6.468276 4.481105 0.000000 6.705627 4.737599 3.796450 6.042076 5.169195 4.757249 3.860054 4.348067 2.461828 5.248084 5.748704 2.822594 1.414014 5.672720 4.308552 2.445727 0.000000 7.335350 5.310305 3.933776 6.838240 5.446813 5.148548 4.371295 4.830693 2.850828 5.892746 6.509731 2.451918 2.451516 6.225583 4.372390 1.415935 1.413884 0.000000 6.418119 2.110557 3.039159 4.327623 5.291765 1.106721 2.196677 2.810570 2.794541 4.072591 3.350866 2.950604 3.972819 5.258146 4.408000 4.177716 4.953316 5.039755 0.000000 6.690897 2.083686 4.199053 3.944604 6.152265 1.104498 2.187487 3.394258 3.505378 4.282466 2.658346 4.187892 4.502701 5.701523 5.541881 5.527253 5.769047 6.202020 1.777451 0.000000 6.889265 2.768550 4.340217 4.446029 6.246902 2.177810 1.104771 3.725555 2.172207 4.614317 3.387184 3.457956 2.664668 5.901986 5.599206 4.633501 4.073634 4.881344 3.097098 2.530272 0.000000 7.969017 3.451296 4.687152 5.582080 6.958643 2.155097 1.107779 4.403725 2.170132 5.583946 4.412004 2.789685 3.353529 6.854333 6.059180 4.159857 4.556555 4.883552 2.526890 2.423342 1.780297 0.000000 5.277128 2.190506 4.596028 2.161234 5.654021 2.862042 3.754737 3.265578 4.832912 3.243036 1.088258 5.875320 5.199452 4.658748 5.588426 7.003766 6.445877 7.251869 3.745903 2.526875 3.421612 4.433538 0.000000 5.178851 2.849450 1.025542 4.422221 3.323923 3.058631 3.386576 2.122169 2.640342 3.385163 4.141740 2.493413 3.068008 3.925751 2.122142 2.816517 3.336432 3.222974 2.703922 4.122642 4.121889 4.153685 5.034816 0.000000 7.975986 4.197360 3.902420 6.421102 6.279694 3.198255 2.758383 4.428951 2.185383 5.836602 5.571633 1.097792 3.438915 6.728431 5.069391 2.176440 3.920072 3.443160 2.643575 3.982822 3.808102 2.653048 6.027760 2.959241 0.000000 6.199257 3.633005 3.930478 4.755584 5.344032 3.750746 2.765100 3.733283 2.177526 4.441076 4.295530 3.437089 1.096260 5.264820 4.764351 3.920836 2.176577 3.442050 4.410795 4.540912 2.419238 3.638649 4.775060 3.777387 4.347645 0.000000 4.447563 4.604404 2.109659 5.232555 2.088338 5.274194 5.680710 3.329348 4.782685 3.846963 5.538309 4.554881 4.675666 3.424946 1.097269 4.208423 4.339525 4.088525 4.937432 6.278477 6.250686 6.519981 6.592621 2.390734 5.101085 5.264631 0.000000 8.383586 5.799601 4.403283 7.692937 6.278998 5.263690 4.730796 5.458734 3.455998 6.741511 7.183381 2.178803 3.920126 7.172424 4.997654 1.095633 3.439906 2.181455 4.735071 6.231881 5.595283 4.888019 7.870426 3.424679 2.501877 5.016378 4.532529 0.000000 6.731884 5.412880 4.440710 6.380210 5.360271 5.620288 4.733880 4.922617 3.449908 5.590488 6.253918 3.917719 2.176362 5.837500 4.703688 3.439732 1.095139 2.179003 5.910976 6.605407 4.758290 5.482472 6.963962 4.162006 5.015185 2.501015 4.731258 4.347412 0.000000 7.816867 6.288612 4.651883 7.679358 5.833527 6.203355 5.466331 5.668995 3.945959 6.637953 7.464390 3.445163 3.444494 6.769540 4.812194 2.182578 2.180966 1.095132 6.040040 7.269406 5.957060 5.960263 8.254490 4.002956 4.347712 4.346545 4.321269 2.515217 2.512952 0.000000 0.6969973 0.3383938 0.2620843 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 8100 LenP2D= 27309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.07D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -795.440126822408 -794.661269663820 0.778857158588 -795.437612191867 -0.776342528047 -795.733061844677 -0.295449652810 -795.741227060708 -0.008165216031 -795.756750829496 -0.015523768789 -795.758077948181 -0.001327118684 -795.758409225640 -0.000331277459 -795.758546063054 -0.000136837414 -795.758579801181 -0.000033738127 -795.758587481832 -0.000007680651 -795.758553456873 0.000034024959 -795.758553235211 0.000000221662 -795.758553943222 -0.000000708012 -795.758554036986 -0.000000093763 -795.758554065009 -0.000000028023 -795.758554066801 -0.000000001792 -795.758554066894 -0.000000000093 -795.758554066886 0.000000000007 -795.758554066928 -0.000000000042 -795.758554067 20 7.924569432921e+02 -4.377679531574e+03 1.526748266481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.49553298e+00 1.31539479e+00 -1.11789428e+00 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.076303340 -0.006809429 0.031244937 0.006591191 0.000158172 0.001834777 0.014788122 0.002505040 0.005549176 0.003018186 0.009848753 0.003962051 0.005148279 -0.011310007 0.000297199 0.002618698 0.010265022 -0.007543511 -0.007162494 0.011202481 0.007642588 0.004796102 -0.002742729 -0.000265722 0.001996301 0.009244838 0.005267544 -0.008185905 -0.001537786 -0.003576274 -0.006108686 -0.019364208 -0.007580126 -0.001079001 0.002566086 -0.004710872 0.002407320 0.000955397 0.006009888 -0.070367595 0.009015980 -0.028348020 -0.017618641 0.013753866 -0.006759743 -0.007022885 -0.004803603 -0.010260860 0.003376831 -0.007640240 0.010136763 -0.003280594 -0.011472939 0.001032184 0.001545405 0.002035850 0.004824330 0.002066333 -0.007084096 0.001610918 0.001656156 -0.001615398 -0.004587509 0.002328090 -0.001232901 -0.003220251 -0.000593903 0.006488038 0.000692065 -0.005772442 -0.003567488 -0.002322451 -0.001735439 0.004144539 -0.004125157 0.002080011 0.002174445 0.002306188 0.001067489 0.002407897 0.001593660 -0.002457362 -0.001484222 -0.002878615 0.000941323 -0.002121392 0.002157193 -0.001344229 -0.003979963 0.000017647 0.076303340 0.013252329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -795.768080146165 -795.768126935530 -0.000046789365 -795.768125858553 0.000001076977 -795.768127282963 -0.000001424410 -795.768127416741 -0.000000133778 -795.768127440268 -0.000000023526 -795.768127442591 -0.000000002323 -795.768127442752 -0.000000000161 -795.768127442747 0.000000000005 -795.768127442738 0.000000000008 -795.768127443 10 7.920300419856e+02 -4.366272330335e+03 1.521250875611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.718242 -14.087641 -14.076856 -14.004314 -13.993616 -10.001791 -9.990731 -9.987440 -9.986164 -9.971500 -9.951070 -9.943794 -9.941604 -9.940816 -9.937929 -9.937379 -9.936979 -9.936373 -0.972662 -0.929369 -0.913909 -0.844955 -0.817731 -0.812166 -0.750941 -0.717293 -0.707464 -0.692843 -0.630960 -0.610027 -0.602933 -0.579128 -0.576026 -0.558457 -0.516603 -0.503581 -0.492492 -0.483473 -0.456357 -0.446879 -0.440104 -0.426813 -0.423062 -0.411560 -0.406486 -0.403893 -0.402629 -0.379386 -0.367954 -0.360518 -0.346878 -0.334640 -0.331901 -0.329427 -0.328781 -0.263545 -0.261165 -0.260441 -0.247763 -0.228069 -0.215641 -0.199322 -0.181355 -0.076529 -0.071395 -0.066079 -0.039569 -0.021793 0.036597 0.049705 0.058322 0.061194 0.065942 0.072624 0.083109 0.090521 0.098368 0.102321 0.111891 0.116500 0.119434 0.126144 0.130884 0.141825 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-0.11507 -0.18853 1.17427 0.81402 0.75439 0.43026 0.87335 0.88407 0.86112 0.09249 0.00334 0.23062 1.17439 0.81422 0.77739 0.42797 0.79665 0.94587 0.83267 0.13078 0.13832 0.20985 1.17437 0.81404 0.74745 0.56191 0.80449 0.91204 0.90193 0.20981 0.10478 0.19299 1.17440 0.81403 0.75323 0.56354 0.79626 0.90977 0.90227 0.22160 0.09210 0.16919 1.17452 0.81403 0.78841 0.27931 0.85570 0.86869 0.76993 0.06456 0.19925 0.15629 1.17446 0.81428 0.78178 0.42492 0.88763 0.86486 0.80793 0.15405 0.14138 0.19078 1.17442 0.81413 0.75500 0.52978 0.79054 0.90600 0.90576 0.22694 0.02313 0.11353 1.17443 0.81413 0.75718 0.54010 0.77997 0.91133 0.90852 0.17616 0.04387 0.11490 1.17443 0.81417 0.75558 0.54226 0.78702 0.93228 0.88178 0.19560 0.14496 0.00976 0.51301 0.24469 0.51270 0.25310 0.51155 0.25074 0.50922 0.26164 0.51147 0.22153 0.48177 0.17646 0.51529 0.23725 0.51439 0.23577 0.51220 0.25157 0.51468 0.24792 0.51414 0.24547 0.51429 0.24326 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 O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.204791 -0.162319 -0.354807 -0.025681 -0.007098 -0.416337 -0.549098 0.339546 0.471351 -0.117934 -0.248112 -0.423804 -0.396399 0.029309 -0.242070 -0.239217 -0.220589 -0.237839 0.242299 0.234198 0.237718 0.229143 0.266999 0.341767 0.247462 0.249837 0.236227 0.237400 0.240389 0.242451 0.00000 -4.74072213e+00 1.49373174e+00 -1.04571383e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.0497 3.7967 -2.6579 12.9103 -143.6523 -94.5364 -98.5094 10.8477 -0.9851 -1.5285 -31.4196 17.6963 13.7233 10.8477 -0.9851 -1.5285 -158.0824 32.6844 20.3406 -52.5594 19.5716 -33.4763 -13.7028 -9.0442 3.6548 -1.1225 -4333.0734 -1504.6228 -485.9549 107.6046 16.2705 68.9749 -15.3777 40.3463 -18.8554 -927.7541 -672.7273 -340.1801 -10.8143 17.8264 -10.1972 0 -795.7681274 3.676E-9 6.797E-5 -23.3597188,13.1567821,10.2029367,8.0650355,-0.7323894,-1.1363837 C01 [X(C13H12N4O1)] -4.7407221 1.4937317 -1.0457138 @ 0.000195667 -0.000015957 0.000137771 0.000058450 0.000062765 -0.000012845 0.000044900 0.000087412 0.000021698 0.000066230 0.000051684 -0.000200084 -0.000200083 -0.000007224 -0.000082679 -0.000008411 0.000032189 -0.000026143 -0.000037343 0.000041097 0.000019947 0.000057472 -0.000076797 -0.000130711 -0.000042142 0.000086086 -0.000024809 -0.000188035 0.000101635 0.000184067 -0.000037066 -0.000154562 0.000168171 -0.000025283 0.000011843 0.000024626 0.000032483 -0.000032124 0.000041149 0.000014259 0.000003119 -0.000125583 0.000086776 -0.000059686 0.000113128 -0.000017094 -0.000044839 -0.000043689 0.000002661 -0.000005225 0.000069512 -0.000014013 -0.000039764 -0.000018119 0.000005508 -0.000002140 0.000006965 -0.000001905 -0.000033334 0.000006866 0.000007757 -0.000006635 0.000007709 0.000033095 -0.000038752 -0.000052504 -0.000020997 0.000040306 -0.000004091 -0.000002117 -0.000013292 -0.000034515 -0.000002245 0.000028976 -0.000041974 0.000005773 0.000022169 0.000021771 -0.000006244 0.000009468 -0.000014228 -0.000007785 -0.000012489 -0.000020905 0.000011199 -0.000009675 0.000010115 -0.000011468 -0.000026256 -0.000000617 228.1652999999999 AuxInfo=1/0/N:18,16,17,12,13,7,6,15,11,9,10,8,14,3,5,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:30O1NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s4s8;s2s4;s9;s9;s1s5s10;s3s5;s12;s13;s16s17;s6;s6;s7;s7;s11;s3;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000256536 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1652999999999 0 1 AuxInfo=1/0/N:18,16,17,12,13,7,6,15,11,9,10,8,14,3,5,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:30O1NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s4s8;s2s4;s9;s9;s1s5s10;s3s5;s12;s13;s16s17;s6;s6;s7;s7;s11;s3;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22769.inp" -scrdir="/scratch/" chk=000256536-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 000256536 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000206 0.000068 0.035628 0.013177 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.482388e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1257.2233018104 204 480 204 63 63 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 30 30 30 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 0 228.1652999999999 AuxInfo=1/0/N:18,16,17,12,13,7,6,15,11,9,10,8,14,3,5,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:30O1NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s4s8;s2s4;s9;s9;s1s5s10;s3s5;s12;s13;s16s17;s6;s6;s7;s7;s11;s3;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.694037 0.000000 4.165148 2.516283 0.000000 3.116563 2.296824 3.621810 0.000000 2.361867 4.154084 2.421567 3.822959 0.000000 6.135274 1.474412 3.210489 3.707118 5.314342 0.000000 6.914556 2.545628 3.787612 4.626602 5.958331 1.555814 0.000000 3.685414 1.391294 1.384216 2.302668 2.779319 2.586135 3.417509 0.000000 6.785678 3.147578 3.267471 5.119530 5.436443 2.567177 1.521401 3.415991 0.000000 2.434688 2.259720 2.451354 1.409363 2.453130 3.705138 4.561915 1.412122 4.653535 0.000000 4.358625 1.417754 3.594487 1.336912 4.569996 2.576791 3.555150 2.229133 4.346143 2.182031 0.000000 7.416317 3.965653 3.428656 6.048488 5.705247 3.241602 2.553323 4.019018 1.422320 5.378210 5.321964 0.000000 6.411164 3.654038 3.465605 5.128225 5.161970 3.567818 2.559311 3.619275 1.417479 4.587345 4.623993 2.441951 0.000000 1.256734 3.658565 2.910036 2.609846 1.462110 5.043377 5.811827 2.507601 5.620828 1.472105 3.628145 6.185318 5.348904 0.000000 3.553602 3.711369 1.405629 4.141312 1.313323 4.590666 5.133679 2.360719 4.455523 2.750725 4.516629 4.519199 4.348083 2.426531 0.000000 7.673363 4.982723 3.762724 6.841783 5.712170 4.518169 3.857290 4.686719 2.466143 5.952804 6.324947 1.414660 2.824598 6.468277 4.481106 0.000000 6.705627 4.737599 3.796450 6.042077 5.169196 4.757249 3.860054 4.348067 2.461828 5.248085 5.748704 2.822593 1.414014 5.672720 4.308553 2.445727 0.000000 7.335349 5.310305 3.933776 6.838240 5.446813 5.148547 4.371295 4.830693 2.850827 5.892746 6.509731 2.451917 2.451515 6.225583 4.372390 1.415934 1.413884 0.000000 6.418118 2.110557 3.039159 4.327624 5.291765 1.106721 2.196677 2.810570 2.794541 4.072591 3.350866 2.950604 3.972819 5.258145 4.408000 4.177716 4.953316 5.039755 0.000000 6.690897 2.083686 4.199052 3.944605 6.152265 1.104497 2.187486 3.394258 3.505377 4.282466 2.658346 4.187892 4.502700 5.701523 5.541881 5.527253 5.769047 6.202019 1.777451 0.000000 6.889265 2.768551 4.340217 4.446029 6.246902 2.177810 1.104771 3.725555 2.172207 4.614318 3.387184 3.457956 2.664668 5.901986 5.599207 4.633501 4.073634 4.881344 3.097099 2.530272 0.000000 7.969017 3.451296 4.687152 5.582081 6.958643 2.155097 1.107779 4.403725 2.170132 5.583946 4.412004 2.789685 3.353529 6.854333 6.059181 4.159858 4.556555 4.883552 2.526890 2.423341 1.780297 0.000000 5.277127 2.190506 4.596028 2.161234 5.654021 2.862042 3.754737 3.265577 4.832912 3.243035 1.088258 5.875320 5.199452 4.658747 5.588426 7.003766 6.445877 7.251869 3.745903 2.526876 3.421612 4.433538 0.000000 5.178850 2.849450 1.025541 4.422221 3.323922 3.058631 3.386576 2.122169 2.640341 3.385163 4.141740 2.493413 3.068008 3.925750 2.122143 2.816518 3.336432 3.222974 2.703922 4.122641 4.121889 4.153685 5.034815 0.000000 7.975986 4.197360 3.902420 6.421102 6.279693 3.198255 2.758382 4.428951 2.185383 5.836602 5.571633 1.097793 3.438915 6.728432 5.069391 2.176441 3.920072 3.443160 2.643575 3.982822 3.808102 2.653049 6.027760 2.959241 0.000000 6.199256 3.633006 3.930478 4.755585 5.344031 3.750746 2.765100 3.733282 2.177525 4.441076 4.295530 3.437088 1.096259 5.264820 4.764351 3.920836 2.176577 3.442049 4.410795 4.540911 2.419238 3.638649 4.775060 3.777387 4.347644 0.000000 4.447563 4.604404 2.109660 5.232556 2.088338 5.274195 5.680711 3.329349 4.782685 3.846963 5.538310 4.554881 4.675666 3.424946 1.097269 4.208423 4.339525 4.088525 4.937432 6.278477 6.250687 6.519981 6.592622 2.390735 5.101086 5.264631 0.000000 8.383586 5.799602 4.403283 7.692938 6.278998 5.263691 4.730796 5.458735 3.455999 6.741512 7.183382 2.178803 3.920127 7.172424 4.997655 1.095634 3.439906 2.181455 4.735072 6.231881 5.595283 4.888020 7.870426 3.424679 2.501878 5.016378 4.532529 0.000000 6.731884 5.412880 4.440710 6.380210 5.360271 5.620288 4.733880 4.922617 3.449907 5.590488 6.253918 3.917718 2.176362 5.837500 4.703688 3.439732 1.095139 2.179003 5.910975 6.605406 4.758290 5.482472 6.963962 4.162005 5.015185 2.501015 4.731258 4.347411 0.000000 7.816867 6.288612 4.651883 7.679358 5.833528 6.203355 5.466331 5.668995 3.945959 6.637954 7.464391 3.445163 3.444493 6.769541 4.812195 2.182578 2.180966 1.095132 6.040040 7.269406 5.957060 5.960264 8.254490 4.002956 4.347713 4.346544 4.321269 2.515217 2.512952 0.000000 C13H12N4O 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 0 228.1652999999999 AuxInfo=1/0/N:18,16,17,12,13,7,6,15,11,9,10,8,14,3,5,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.1/rA:30O1NNN2N2CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s7;s4s8;s2s4;s9;s9;s1s5s10;s3s5;s12;s13;s16s17;s6;s6;s7;s7;s11;s3;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6969974 0.3383938 0.2620843 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= 8778 NPrTT= 45564 LenC2= 8100 LenP2D= 27309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.07D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -795.451991051952 -794.629343845279 0.822647206673 -795.440613513104 -0.811269667824 -795.743485632756 -0.302872119652 -795.750137609687 -0.006651976931 -795.766003371222 -0.015865761536 -795.767627083812 -0.001623712589 -795.767995087641 -0.000368003830 -795.768171261025 -0.000176173384 -795.768224157172 -0.000052896147 -795.768235916715 -0.000011759543 -795.768126189757 0.000109726959 -795.768125244326 0.000000945431 -795.768126696617 -0.000001452291 -795.768126722062 -0.000000025445 -795.768126754688 -0.000000032626 -795.768126757835 -0.000000003147 -795.768126757988 -0.000000000153 -795.768126758022 -0.000000000034 -795.768126758031 -0.000000000009 -795.768126758 20 7.920300019385e+02 -4.366272394416e+03 1.521250963909e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940930. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.55D-15 1.08D-09 XBig12= 3.83D+02 9.53D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.55D-15 1.08D-09 XBig12= 2.34D+02 2.69D+00. 90 vectors produced by pass 2 Test12= 9.55D-15 1.08D-09 XBig12= 8.98D-01 9.25D-02. 90 vectors produced by pass 3 Test12= 9.55D-15 1.08D-09 XBig12= 6.70D-04 2.19D-03. 71 vectors produced by pass 4 Test12= 9.55D-15 1.08D-09 XBig12= 1.11D-07 3.48D-05. 14 vectors produced by pass 5 Test12= 9.55D-15 1.08D-09 XBig12= 1.01D-11 3.77D-07. 3 vectors produced by pass 6 Test12= 9.55D-15 1.08D-09 XBig12= 2.29D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 448 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.695 1.583 184.918 28.444 1.259 118.924 345.957 -14.573 375.355 104.828 -2.828 246.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2065.199S 2018-02-24T01:07:45.000+01:00 -18.71824 -14.08765 -14.07685 -14.00431 -13.99361 -10.00179 -9.99073 -9.98744 -9.98616 -9.97150 -9.95107 -9.94379 -9.94160 -9.94082 -9.93793 -9.93738 -9.93698 -9.93637 -0.97266 -0.92937 -0.91391 -0.84495 -0.81773 -0.81216 -0.75094 -0.71729 -0.70746 -0.69284 -0.63096 -0.61003 -0.60293 -0.57913 -0.57603 -0.55846 -0.51660 -0.50358 -0.49249 -0.48347 -0.45636 -0.44688 -0.44010 -0.42681 -0.42306 -0.41156 -0.40649 -0.40389 -0.40263 -0.37939 -0.36795 -0.36052 -0.34688 -0.33464 -0.33190 -0.32943 -0.32878 -0.26355 -0.26116 -0.26044 -0.24777 -0.22807 -0.21564 -0.19932 -0.18135 -0.07653 -0.07140 -0.06608 -0.03957 -0.02179 0.03659 0.04970 0.05832 0.06119 0.06594 0.07263 0.08311 0.09052 0.09837 0.10232 0.11189 0.11650 0.11944 0.12614 0.13089 0.14183 0.14700 0.15318 0.16607 0.18373 0.18726 0.20292 0.20934 0.21515 0.21982 0.23262 0.23624 0.23728 0.24804 0.25402 0.26208 0.26766 0.27124 0.27798 0.28472 0.29522 0.29914 0.30513 0.31872 0.32033 0.32863 0.33108 0.33825 0.34208 0.34289 0.35670 0.35984 0.36553 0.37236 0.38394 0.39129 0.40828 0.41194 0.42428 0.43054 0.43975 0.44707 0.45274 0.46528 0.47411 0.49292 0.50899 0.51310 0.51380 0.53345 0.54638 0.55526 0.57978 0.58150 0.59075 0.60106 0.60966 0.62436 0.62718 0.65853 0.66670 0.67789 0.69190 0.70190 0.72491 0.75156 0.75990 0.78007 0.79797 0.81528 0.82713 0.83958 0.85932 0.86625 0.87763 0.89307 0.89978 0.91722 0.92702 0.93791 0.95164 0.99140 1.00571 1.04208 1.06193 1.07198 1.08368 1.10519 1.11238 1.13149 1.14669 1.16549 1.19838 1.21389 1.22874 1.29688 1.32439 1.37448 1.41620 1.44967 1.47636 1.51791 1.73385 22.29225 22.34665 22.42759 22.48289 22.48658 22.52411 22.52738 22.56561 22.60547 22.63053 22.64172 22.68523 22.74148 31.45152 31.48554 31.50797 31.54866 41.58404 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 O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.204795 -0.162342 -0.354852 -0.025682 -0.007121 -0.416322 -0.549164 0.339550 0.471348 -0.117944 -0.248120 -0.423758 -0.396431 0.029334 -0.241976 -0.239185 -0.220546 -0.237876 0.242297 0.234202 0.237750 0.229154 0.267013 0.341758 0.247440 0.249853 0.236200 0.237386 0.240366 0.242464 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 O N N N N C C C C C C C C C C C C C -0.204795 -0.162342 -0.013095 -0.025682 -0.007121 0.060177 -0.082260 0.339550 0.471348 -0.117944 0.018893 -0.176318 -0.146577 0.029334 -0.005776 -0.001799 0.019820 0.004588 0.00000 -4.66253560e+00 1.65719862e+00 -1.14617847e+00 1.71695342e+02 1.58272282e+00 1.84917923e+02 2.84442672e+01 1.25913266e+00 1.18924057e+02 -10.4081 -5.6521 -0.0009 -0.0006 -0.0005 4.7816 25.7140 47.3230 57.7757 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6411 47.3117 57.7538 69.7455 111.5885 117.8028 187.9462 213.8811 251.7638 292.7423 332.4350 353.6890 401.4123 414.7506 476.5335 488.5965 499.9847 503.9304 563.0071 583.9458 614.9752 616.3584 637.1193 661.4153 674.9473 677.6982 708.4089 756.3911 759.3973 765.0659 789.2898 860.0986 863.3915 891.2214 902.4366 928.6113 940.8487 948.8337 981.8191 990.3364 1001.5736 1003.8897 1026.6533 1034.0851 1079.7539 1096.2572 1129.8923 1173.5738 1176.5225 1190.7152 1207.1638 1217.0979 1259.9209 1293.4320 1321.2085 1330.0622 1342.3292 1344.4728 1355.0541 1362.9260 1379.5734 1422.4115 1440.4022 1464.8158 1469.0816 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