Gaussian 09 GINC-KIMIK2103 CBGUSER 000005842 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11859999999996 0 1 AuxInfo=1/0/N:14,15,11,12,7,8,9,10,13,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:27O1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s12;s7;s7;s8;s8;s4;s5;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4252.inp" -scrdir="/scratch/" chk=000005842.chk nprocshared=8 mem=21GB #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 000005842 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 12 12 14 14 15 15 9 10 13 9 13 20 10 13 21 7 8 9 10 11 16 17 12 18 19 14 22 15 23 24 25 26 27 1.2308 1.2309 1.2322 1.3868 1.3897 1.0163 1.3869 1.3896 1.0163 1.5356 1.5392 1.5254 1.5254 1.4925 1.0962 1.0985 1.4937 1.0983 1.098 1.3377 1.0869 1.3377 1.0862 1.0845 1.0844 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 10 10 13 7 7 7 8 8 9 6 6 6 11 11 16 6 6 6 12 12 18 1 1 4 2 2 5 7 7 14 8 8 15 3 3 4 11 11 24 12 12 26 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 13 20 20 13 21 21 8 9 10 9 10 10 11 16 17 16 17 17 12 18 19 18 19 19 4 6 6 5 6 6 14 22 22 15 23 23 4 5 5 24 25 25 26 27 27 126.9173 116.5397 116.3257 126.9205 116.5273 116.3341 109.2964 109.5211 109.5255 107.0253 107.0234 114.3063 110.7793 112.5989 110.4163 106.2717 110.2465 106.3654 110.8987 110.5491 110.3638 110.5264 108.522 105.8428 122.3029 122.8762 114.7208 122.3084 122.8789 114.7135 123.6859 118.2104 118.0878 123.7384 118.7875 117.2826 122.4127 122.42 115.1208 120.3942 121.6652 117.9405 120.4393 121.5921 117.9684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 20 20 9 9 20 20 13 13 21 21 10 10 21 21 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 16 16 17 17 6 6 18 18 19 19 7 7 22 22 8 8 23 23 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 11 16 17 11 16 17 11 16 17 12 18 19 12 18 19 12 18 19 1 4 1 4 1 4 2 5 2 5 2 5 14 22 14 22 14 22 15 23 15 23 15 23 24 25 24 25 26 27 26 27 169.2853 -14.2562 -5.1299 171.3286 -179.7501 -2.176 -5.3245 172.2496 -169.2337 14.2912 5.1707 -171.3044 179.7301 2.1563 5.3163 -172.2575 -173.9182 67.2296 -51.4939 -56.9645 -175.8167 65.4598 69.1278 -49.7243 -168.4479 -58.4504 178.5952 61.8435 -176.9715 60.0742 -56.6776 60.0748 -62.8795 -179.6313 -30.9632 152.6011 87.4118 -89.0239 -154.2769 29.2873 30.9344 -152.6131 -87.4419 89.0106 154.2458 -29.3017 119.0563 -62.4236 -118.3337 60.1864 -3.4668 175.0533 -121.1429 64.0302 1.8245 -173.0023 117.4741 -57.3527 179.3013 -0.7215 0.7794 -179.2433 -177.4939 2.6879 -2.5949 177.5868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6174 LenP2D= 21330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.49D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00264 0.00482 0.00583 0.00843 0.01319 0.01643 0.01704 0.01743 0.01825 0.01848 0.01864 0.02896 0.02908 0.02920 0.02998 0.03223 0.03534 0.03927 0.04395 0.04900 0.05354 0.05635 0.05668 0.08712 0.08999 0.09422 0.13060 0.13074 0.14668 0.15777 0.15916 0.15973 0.15991 0.16003 0.16017 0.16020 0.16074 0.17313 0.21670 0.22013 0.22056 0.22883 0.23281 0.23800 0.24918 0.24990 0.25115 0.26715 0.28534 0.29776 0.30493 0.33386 0.33841 0.33893 0.34012 0.34324 0.34901 0.35220 0.35431 0.35448 0.35479 0.35522 0.36291 0.44029 0.44939 0.44950 0.45024 0.47208 0.47557 0.57744 0.60998 0.85758 0.90106 0.90784 RFO step: Lambda=-1.61519642D-06. 1 2 3 0.00194999 0.00000221 0.00000000 0.00000206 0.00000127 0.00000127 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 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 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 2.37576 2.37443 2.37203 2.65855 2.65996 1.93786 2.66424 2.65710 1.93800 2.95615 3.01775 2.90786 2.90012 2.86723 2.08717 2.08619 2.85605 2.09214 2.09504 2.56361 2.07916 2.56289 2.07532 2.07123 2.07282 2.06964 2.07409 2.22473 2.04178 2.01639 2.21925 2.04112 2.01711 1.92623 1.90861 1.91993 1.82100 1.88668 1.99871 1.97590 1.87780 1.87526 1.90713 1.92656 1.89919 2.01097 1.90822 1.82968 1.91057 1.92861 1.86966 2.10051 2.14185 2.03883 2.09708 2.14962 2.03522 2.17221 2.02330 2.08762 2.16100 2.04363 2.07797 2.14220 2.14564 1.99518 2.12017 2.12040 2.04260 2.11906 2.12631 2.03781 3.09348 -0.11419 -0.02074 3.05478 3.12618 -0.03431 -0.04245 3.08025 -2.95639 0.23739 0.06480 -3.02460 3.09017 -0.03249 0.06755 -3.05510 3.10563 0.99656 -1.04579 -1.18394 2.99017 0.94782 1.02531 -1.08377 -3.12612 -1.16445 2.95881 0.95930 3.07023 0.91030 -1.08921 0.93596 -1.22397 3.05971 -0.74368 2.46569 1.31694 -1.75688 -2.90732 0.30205 0.68138 -2.51412 -1.42296 1.66473 2.83898 -0.35652 1.89555 -1.25632 -2.29525 0.83606 -0.20731 2.92401 -2.23943 0.93933 -0.08074 3.09802 1.97434 -1.13009 3.13427 -0.01248 0.00330 3.13974 -3.10307 0.03981 0.00067 -3.13964 -0.00011 0.00004 0.00010 0.00021 -0.00012 -0.00004 0.00002 0.00000 -0.00003 -0.00016 -0.00026 -0.00009 0.00001 -0.00022 0.00003 -0.00007 0.00009 -0.00005 -0.00001 -0.00023 -0.00004 -0.00026 -0.00004 -0.00003 -0.00002 -0.00002 -0.00003 -0.00008 0.00003 0.00005 -0.00003 0.00001 0.00002 0.00011 -0.00009 0.00008 0.00005 -0.00012 -0.00002 0.00003 0.00002 -0.00009 -0.00001 -0.00001 0.00005 0.00002 -0.00003 0.00005 0.00000 -0.00006 0.00002 -0.00010 0.00005 0.00004 0.00003 -0.00005 0.00003 -0.00003 -0.00006 0.00009 -0.00008 -0.00003 0.00011 0.00000 -0.00006 0.00007 0.00000 0.00002 -0.00001 0.00005 -0.00001 -0.00004 0.00007 -0.00009 0.00009 -0.00007 -0.00001 0.00008 -0.00003 0.00005 0.00001 -0.00003 0.00004 0.00000 0.00007 -0.00001 0.00005 -0.00004 -0.00003 -0.00005 -0.00007 0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00006 -0.00001 -0.00001 -0.00004 0.00005 0.00006 0.00002 -0.00012 0.00005 -0.00001 0.00016 -0.00014 0.00003 0.00004 0.00009 -0.00006 -0.00001 -0.00003 0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00006 0.00006 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00011 -0.00008 -0.00004 0.00004 -0.00010 -0.00003 -0.00001 -0.00006 -0.00004 -0.00036 0.00010 -0.00016 -0.00010 -0.00032 -0.00002 -0.00001 -0.00010 -0.00007 -0.00004 -0.00018 -0.00003 -0.00016 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00004 0.00000 0.00003 -0.00003 0.00002 0.00001 0.00025 0.00000 0.00005 -0.00007 -0.00014 -0.00008 -0.00008 0.00008 0.00019 -0.00034 0.00001 0.00016 -0.00007 -0.00007 0.00019 -0.00005 -0.00007 0.00009 -0.00004 -0.00003 -0.00012 0.00008 0.00000 -0.00006 -0.00005 -0.00002 0.00007 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00006 0.00004 0.00001 0.00001 -0.00003 0.00003 0.00075 -0.00209 0.00122 -0.00162 -0.00068 0.00155 -0.00115 0.00108 0.00116 0.00030 0.00113 0.00027 0.00167 -0.00057 0.00169 -0.00054 -0.00183 -0.00141 -0.00174 -0.00178 -0.00135 -0.00169 -0.00186 -0.00143 -0.00176 0.00012 0.00029 0.00012 0.00004 0.00022 0.00005 0.00024 0.00042 0.00025 -0.00136 0.00156 -0.00110 0.00181 -0.00136 0.00156 -0.00163 -0.00074 -0.00189 -0.00099 -0.00166 -0.00077 0.00205 0.00223 0.00186 0.00204 0.00185 0.00203 0.00220 0.00235 0.00202 0.00216 0.00205 0.00219 0.00047 -0.00049 0.00029 -0.00067 -0.00019 -0.00019 -0.00033 -0.00033 -0.00005 0.00007 0.00012 0.00038 -0.00015 -0.00003 0.00005 0.00006 -0.00002 -0.00016 -0.00154 0.00006 0.00047 -0.00020 0.00014 -0.00019 0.00040 0.00000 0.00004 -0.00014 -0.00006 -0.00021 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00030 0.00015 0.00012 0.00008 0.00008 0.00003 0.00085 -0.00031 0.00020 0.00034 -0.00065 -0.00038 0.00014 0.00026 -0.00096 0.00058 -0.00040 0.00040 -0.00007 0.00009 0.00041 0.00000 -0.00053 0.00014 -0.00044 0.00002 0.00023 -0.00004 -0.00018 0.00027 0.00004 -0.00035 0.00031 -0.00027 -0.00020 0.00050 -0.00002 -0.00020 0.00018 0.00000 0.00005 -0.00005 0.00020 0.00000 -0.00021 0.00073 -0.00232 0.00202 -0.00103 0.00260 0.00043 0.00133 -0.00084 -0.00201 -0.00290 -0.00006 -0.00095 0.00023 0.00240 -0.00170 0.00047 0.00048 -0.00052 -0.00062 0.00119 0.00019 0.00009 0.00062 -0.00038 -0.00048 -0.00083 -0.00085 -0.00126 -0.00107 -0.00109 -0.00149 -0.00048 -0.00050 -0.00090 -0.00188 0.00127 -0.00085 0.00229 -0.00162 0.00152 0.00040 0.00133 -0.00036 0.00057 -0.00013 0.00079 -0.00159 -0.00233 -0.00076 -0.00150 -0.00016 -0.00090 -0.00364 -0.00463 -0.00358 -0.00457 -0.00373 -0.00472 -0.00121 0.00086 -0.00044 0.00163 -0.00032 -0.00044 0.00067 0.00055 -0.00016 -0.00001 0.00008 0.00043 -0.00024 -0.00006 0.00004 0.00000 -0.00005 -0.00052 -0.00144 -0.00010 0.00036 -0.00052 0.00013 -0.00020 0.00029 -0.00007 0.00000 -0.00032 -0.00009 -0.00037 -0.00006 -0.00008 -0.00004 -0.00003 -0.00007 -0.00034 0.00015 0.00015 0.00004 0.00009 0.00005 0.00110 -0.00031 0.00025 0.00027 -0.00078 -0.00047 0.00005 0.00035 -0.00077 0.00024 -0.00040 0.00056 -0.00014 0.00002 0.00060 -0.00005 -0.00061 0.00022 -0.00048 0.00000 0.00011 0.00004 -0.00018 0.00022 0.00000 -0.00037 0.00037 -0.00029 -0.00020 0.00051 0.00000 -0.00020 0.00020 -0.00006 0.00010 -0.00003 0.00021 -0.00003 -0.00018 0.00148 -0.00442 0.00324 -0.00265 0.00192 0.00198 0.00018 0.00024 -0.00085 -0.00260 0.00108 -0.00068 0.00189 0.00183 -0.00001 -0.00007 -0.00135 -0.00192 -0.00236 -0.00059 -0.00116 -0.00160 -0.00123 -0.00181 -0.00224 -0.00072 -0.00056 -0.00113 -0.00103 -0.00087 -0.00145 -0.00024 -0.00008 -0.00065 -0.00324 0.00283 -0.00196 0.00411 -0.00298 0.00308 -0.00123 0.00059 -0.00225 -0.00043 -0.00179 0.00002 0.00046 -0.00010 0.00110 0.00054 0.00169 0.00113 -0.00144 -0.00229 -0.00156 -0.00241 -0.00168 -0.00252 -0.00074 0.00037 -0.00015 0.00096 -0.00051 -0.00063 0.00034 0.00022 2.37560 2.37442 2.37211 2.65897 2.65972 1.93780 2.66428 2.65710 1.93795 2.95563 3.01631 2.90776 2.90048 2.86671 2.08730 2.08599 2.85634 2.09206 2.09504 2.56329 2.07907 2.56252 2.07526 2.07115 2.07278 2.06960 2.07401 2.22439 2.04193 2.01654 2.21929 2.04121 2.01716 1.92733 1.90830 1.92018 1.82128 1.88589 1.99824 1.97595 1.87814 1.87449 1.90737 1.92616 1.89976 2.01082 1.90823 1.83029 1.91052 1.92800 1.86988 2.10003 2.14185 2.03894 2.09713 2.14944 2.03544 2.17221 2.02293 2.08799 2.16071 2.04343 2.07849 2.14220 2.14544 1.99538 2.12011 2.12050 2.04257 2.11927 2.12628 2.03763 3.09496 -0.11860 -0.01750 3.05213 3.12810 -0.03233 -0.04227 3.08049 -2.95724 0.23479 0.06588 -3.02528 3.09206 -0.03066 0.06754 -3.05518 3.10428 0.99464 -1.04816 -1.18453 2.98901 0.94621 1.02407 -1.08557 -3.12837 -1.16516 2.95825 0.95817 3.06920 0.90942 -1.09065 0.93572 -1.22405 3.05906 -0.74691 2.46852 1.31499 -1.75277 -2.91030 0.30513 0.68015 -2.51353 -1.42521 1.66430 2.83719 -0.35650 1.89601 -1.25642 -2.29416 0.83660 -0.20561 2.92515 -2.24086 0.93705 -0.08230 3.09561 1.97266 -1.13261 3.13353 -0.01211 0.00315 3.14069 -3.10358 0.03918 0.00101 -3.13942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000071 0.005971 0.001950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.689602e-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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 12 12 14 14 15 15 9 10 13 9 13 20 10 13 21 7 8 9 10 11 16 17 12 18 19 14 22 15 23 24 25 26 27 1.2572 1.2565 1.2552 1.4068 1.4076 1.0255 1.4099 1.4061 1.0255 1.5643 1.5969 1.5388 1.5347 1.5173 1.1045 1.104 1.5114 1.1071 1.1086 1.3566 1.1002 1.3562 1.0982 1.096 1.0969 1.0952 1.0976 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-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 9 9 13 10 10 13 7 7 7 8 8 9 6 6 6 11 11 16 6 6 6 12 12 18 1 1 4 2 2 5 7 7 14 8 8 15 3 3 4 11 11 24 12 12 26 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 13 20 20 13 21 21 8 9 10 9 10 10 11 16 17 16 17 17 12 18 19 18 19 19 4 6 6 5 6 6 14 22 22 15 23 23 4 5 5 24 25 25 26 27 27 127.4675 116.9852 115.5304 127.1536 116.9473 115.5719 110.3646 109.3555 110.0038 104.3359 108.0985 114.5174 113.2107 107.5898 107.4445 109.2707 110.3837 108.8159 115.22 109.3327 104.833 109.4675 110.5012 107.1235 120.3502 122.719 116.8163 120.1541 123.1642 116.6097 124.4587 115.9268 119.6119 123.8162 117.0912 119.0591 122.7392 122.9359 114.3156 121.4769 121.4902 117.0323 121.4133 121.8286 116.758 -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 = 0.0001|-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 = -0.0001|-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 = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 20 20 9 9 20 20 13 13 21 21 10 10 21 21 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 16 16 17 17 6 6 18 18 19 19 7 7 22 22 8 8 23 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 11 16 17 11 16 17 11 16 17 12 18 19 12 18 19 12 18 19 1 4 1 4 1 4 2 5 2 5 2 5 14 22 14 22 14 22 15 23 15 23 15 23 24 25 24 25 26 27 26 177.2434 -6.5424 -1.1882 175.026 179.1168 -1.9658 -2.4321 176.4854 -169.3886 13.6014 3.713 -173.297 177.0537 -1.8614 3.8704 -175.0446 177.9397 57.0989 -59.9196 -67.8348 171.3244 54.3059 58.7457 -62.0952 -179.1137 -66.718 169.5271 54.9641 175.911 52.1561 -62.407 53.6264 -70.1285 175.3084 -42.6096 141.2737 75.4552 -100.6616 -166.5772 17.306 39.0403 -144.0483 -81.5296 95.3818 162.6615 -20.4271 108.6069 -71.9817 -131.5084 47.903 -11.8779 167.5335 -128.3097 53.8199 -4.6259 177.5036 113.1212 -64.7492 179.5804 -0.7151 0.1893 179.8938 -177.7926 2.2809 0.0384 -DE/DX = 0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 196.11859999999996 AuxInfo=1/0/N:14,15,11,12,7,8,9,10,13,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:27O1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s12;s7;s7;s8;s8;s4;s5;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695863 0.000000 4.588695 4.588801 0.000000 2.294003 4.034574 2.299001 0.000000 4.034560 2.294211 2.298954 2.345640 0.000000 2.424909 2.424986 4.115628 2.453497 2.453477 0.000000 2.814907 2.814940 5.495267 3.711608 3.711734 1.535631 0.000000 3.176343 3.176629 4.663621 3.197405 3.197204 1.539224 2.507899 0.000000 1.230801 3.681160 3.595977 1.386818 2.816993 1.525444 2.500133 2.463970 0.000000 3.681175 1.230864 3.596039 2.817032 1.386922 1.525437 2.500195 2.463934 2.563117 0.000000 3.052378 3.271738 5.659456 3.960331 4.047206 2.492356 1.492476 3.835803 2.908038 3.035624 0.000000 4.508762 3.027018 5.688946 4.532535 3.868291 2.498147 2.930077 1.493726 3.805755 2.896136 4.345419 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13249 0.85915 0.97563 0.85000 1.16245 1.18404 1.04447 0.31579 0.35449 0.30052 1.13249 0.85914 0.97484 0.85682 1.24412 1.03722 1.10890 0.40077 0.29809 0.27055 1.13249 0.85920 0.97539 0.83937 1.05425 1.14152 1.19986 0.23557 0.36400 0.40783 1.15913 0.83105 0.83324 0.70256 1.00908 1.06926 1.07245 0.07451 0.30747 0.30419 1.15913 0.83104 0.83197 0.70836 1.02689 1.06927 1.05444 0.15248 0.25870 0.27385 1.17426 0.81385 0.72975 0.52897 0.90232 0.87007 0.86383 0.01974 -0.01351 -0.02219 1.17420 0.81414 0.72410 0.68298 0.84861 0.92756 0.93118 0.11437 0.18724 0.16856 1.17423 0.81405 0.72698 0.67324 0.94135 0.86150 0.89196 0.26859 0.07189 0.17193 1.17448 0.81391 0.79016 0.23754 0.83128 0.87381 0.80204 0.04435 0.14404 0.13570 1.17447 0.81394 0.78993 0.23758 0.84005 0.78459 0.88347 0.09034 0.10301 0.11064 1.17442 0.81405 0.75873 0.43830 0.85617 0.85147 0.89494 0.13225 0.04904 0.10195 1.17442 0.81406 0.76133 0.42238 0.94737 0.88371 0.76903 0.03963 -0.00645 0.18307 1.17439 0.81442 0.79509 0.10563 0.87215 0.83292 0.83186 0.08576 0.15730 0.18642 1.17444 0.81420 0.75740 0.58424 0.84442 0.86882 0.91020 0.18904 0.20424 0.23642 1.17443 0.81419 0.75542 0.59542 0.93237 0.92592 0.76819 0.18382 0.19390 0.26934 0.51113 0.23028 0.51293 0.24913 0.51648 0.24731 0.51119 0.21836 0.48456 0.14822 0.48432 0.15005 0.52087 0.23263 0.52097 0.23983 0.51873 0.26293 0.51773 0.25100 0.51742 0.25388 0.51898 0.25725 0.0811 -1.1820 -0.8259 1.4443 -95.0540 -88.5005 -91.0776 -2.8021 -0.8049 4.6765 -3.5100 3.0436 0.4664 -2.8021 -0.8049 4.6765 -25.6906 3.3787 2.5710 -2.8128 -25.9980 0.4214 18.7728 16.3120 1.0926 -13.9612 -1779.1757 -1460.4861 -617.1758 -103.9822 40.7239 22.6983 -46.5999 12.9948 9.5713 -542.0875 -342.4570 -388.9503 -7.3182 -36.6431 20.8037 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 0 196.11859999999996 AuxInfo=1/0/N:14,15,11,12,7,8,9,10,13,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:27O1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s12;s7;s7;s8;s8;s4;s5;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.834862 0.000000 4.649711 4.643970 0.000000 2.312385 4.087692 2.338371 0.000000 4.101306 2.312184 2.339194 2.363950 0.000000 2.457579 2.458403 4.225038 2.510030 2.506231 0.000000 2.913613 2.909853 5.539883 3.727249 3.747873 1.564325 0.000000 3.085800 3.213754 4.951518 3.359761 3.367417 1.596924 2.595366 0.000000 1.257200 3.749751 3.657309 1.406842 2.847423 1.538773 2.531902 2.476868 0.000000 3.754130 1.256494 3.657963 2.841877 1.409856 1.534678 2.538670 2.535365 2.585146 0.000000 3.469703 3.284058 5.619682 4.023342 4.005970 2.572954 1.517274 3.968145 3.108993 3.026380 0.000000 4.525532 3.094288 5.932553 4.685957 4.021877 2.625098 3.192631 1.511355 3.877249 3.002895 4.576696 0.000000 3.639621 3.630871 1.255224 1.407592 1.406074 2.971715 4.298187 3.801603 2.523835 2.521756 4.491025 4.827064 0.000000 3.569375 4.603250 6.204548 4.481690 4.987316 3.572459 2.543967 4.938976 3.603053 4.210938 1.356605 5.727256 5.172618 0.000000 5.611442 3.762905 6.300518 5.445323 4.527532 3.749321 4.509201 2.530814 4.887084 3.788062 5.831281 1.356224 5.359189 7.022815 0.000000 3.926837 2.675909 6.195708 4.593098 4.142543 2.170544 1.104483 2.767429 3.469464 2.763750 2.151312 2.793009 4.958476 3.301993 4.070894 0.000000 2.574789 3.959920 6.136509 4.056789 4.582770 2.168242 1.103966 2.788789 2.686635 3.476166 2.165109 3.535616 4.905841 2.679952 4.883676 1.795870 0.000000 3.313962 3.692233 4.421114 3.095538 3.226337 2.224061 3.541802 1.107111 2.626667 2.852687 4.779047 2.150622 3.426989 5.696540 2.637863 3.814018 3.738474 0.000000 2.771188 4.147813 5.665919 3.763929 4.296610 2.164656 2.715860 1.108649 2.646996 3.456947 4.152199 2.164937 4.519961 4.903086 3.211362 2.996945 2.448372 1.782573 0.000000 2.513317 5.106841 2.532117 1.025471 3.280661 3.436214 4.540562 4.167195 2.083279 3.865154 4.746854 5.569184 2.068121 4.967183 6.297882 5.480244 4.708995 3.803280 4.402278 0.000000 5.122840 2.512520 2.535342 3.280609 1.025546 3.431320 4.564662 4.186194 3.870945 2.085640 4.708971 4.588610 2.067280 5.730313 4.888624 4.811956 5.480084 4.000505 5.187758 4.107979 0.000000 4.333132 2.822950 5.554334 4.378111 3.798945 3.000577 2.229895 4.428342 3.724179 2.878168 1.100243 4.825564 4.507884 2.127431 5.959904 2.503183 3.118913 5.182028 4.835901 5.176247 4.293272 0.000000 4.884282 3.127585 6.653320 5.302930 4.571847 2.936309 2.941303 2.236521 4.332808 3.331507 4.275964 1.098212 5.488519 5.438360 2.119498 2.216151 3.287176 3.122700 2.631911 6.214246 5.111746 4.499375 0.000000 4.467142 5.193364 6.591652 5.120598 5.525288 4.489318 3.542218 5.938883 4.454956 4.890229 2.143474 6.693605 5.684278 1.096046 7.958101 4.205614 3.769874 6.652220 5.970363 5.533934 6.156820 2.472664 6.384034 0.000000 3.170431 5.305005 6.579377 4.600252 5.531461 3.807862 2.805909 4.975913 3.584620 4.767442 2.144321 5.895680 5.538906 1.096890 7.224047 3.658010 2.493209 5.718033 4.703267 4.943842 6.379233 3.113854 5.647190 1.870108 0.000000 6.612004 4.259729 7.228199 6.475606 5.354838 4.647524 5.203741 3.529685 5.893703 4.556348 6.481161 2.141766 6.310320 7.717165 1.095205 4.572257 5.605186 3.730929 4.136411 7.356107 5.587945 6.518594 2.460598 8.624416 7.968644 0.000000 5.706637 4.244601 5.910739 5.278894 4.466917 4.068998 5.113205 2.795247 4.950467 4.052279 6.405547 2.148029 5.117497 7.553144 1.097559 4.861307 5.465257 2.438680 3.500887 6.043577 4.790173 6.547959 3.110440 8.482190 7.721006 1.867216 0.000000 0.6248241 0.5859912 0.4321306 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6156 LenP2D= 21104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.72D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -722.082367483273 -721.702849973059 0.379517510214 -722.363688570652 -0.660838597593 -722.514743707492 -0.151055136840 -722.519052707831 -0.004309000339 -722.520199317088 -0.001146609257 -722.520294160432 -0.000094843344 -722.520321621870 -0.000027461438 -722.520325646293 -0.000004024423 -722.520266848904 0.000058797389 -722.520266768354 0.000000080550 -722.520267248299 -0.000000479945 -722.520267395970 -0.000000147670 -722.520267414723 -0.000000018753 -722.520267417824 -0.000000003101 -722.520267417857 -0.000000000033 -722.520267417884 -0.000000000028 -722.520267417872 0.000000000013 -722.520267418 18 7.201166285364e+02 -3.750505989975e+03 1.276230548805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 2818572288 MDV= 2702552496 LenX= 2702552496 LenY= 2702521779 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.19083384e-02 -4.65049558e-01 -3.24943072e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.019082307 0.016609250 -0.024761166 -0.005906330 -0.019698605 0.028796135 0.032929643 0.015305828 0.002397399 0.000935121 0.006218768 -0.005728213 0.004419306 -0.004875585 0.006506328 -0.011008143 0.003685116 0.004325346 -0.010115021 0.001868056 0.003816048 0.006273334 -0.010170629 -0.008750218 0.006107068 -0.019413356 0.016320621 -0.004222203 0.014138600 -0.022532174 -0.002522882 0.000383459 0.002598753 -0.002446731 -0.005114041 -0.007827008 -0.011932007 -0.004694212 -0.000737660 -0.009241497 0.008512306 0.001139854 0.006539796 -0.009396763 0.002091875 0.007778065 -0.007362856 0.001153632 0.000340499 0.002534591 -0.004604953 0.006117912 -0.001368009 -0.000192322 -0.005889479 0.005982614 -0.003466866 0.004096746 0.006365984 -0.003200370 0.006694850 -0.000200430 0.004944029 0.005886283 -0.002084763 0.007826235 -0.008032992 0.002405649 0.001848617 -0.004231205 0.006681251 0.003299057 -0.003280819 0.001021882 -0.006907185 0.000827252 -0.007251805 0.002476462 0.008965740 -0.000082301 -0.000832254 0.032929643 0.009495223 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -722.534741375342 -722.534890670142 -0.000149294800 -722.534889414850 0.000001255292 -722.534891442992 -0.000002028142 -722.534999398379 -0.000107955387 -722.534999621448 -0.000000223069 -722.534999625540 -0.000000004092 -722.534999956401 -0.000000330862 -722.534999997583 -0.000000041181 -722.535000000386 -0.000000002803 -722.535000000442 -0.000000000056 -722.535000000506 -0.000000000064 -722.535000000495 0.000000000011 -722.535000000 13 7.191565770580e+02 -3.707707454178e+03 1.255420468960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 2818572288 MDV= 2702552496 LenX= 2702552496 LenY= 2702521779 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -18.780909 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13254 0.85912 0.97642 0.86109 1.14990 1.18250 1.03946 0.35058 0.38615 0.27540 1.13254 0.85911 0.97612 0.86857 1.22455 1.04147 1.10457 0.41042 0.30904 0.28169 1.13254 0.85915 0.97845 0.85025 1.03941 1.12180 1.21237 0.25961 0.35331 0.41316 1.15918 0.83106 0.83244 0.71976 1.01739 1.06258 1.04536 0.14205 0.30422 0.26019 1.15918 0.83103 0.83153 0.72720 1.02841 1.05212 1.04338 0.18691 0.24290 0.27644 1.17436 0.81387 0.72735 0.56532 0.88883 0.85524 0.84727 0.03430 0.02592 -0.01287 1.17426 0.81416 0.72435 0.69505 0.82853 0.92156 0.92723 0.10773 0.19054 0.14272 1.17431 0.81407 0.72669 0.69097 0.93943 0.84284 0.87491 0.22852 0.06477 0.15582 1.17457 0.81390 0.79217 0.25898 0.80248 0.84397 0.82252 0.07185 0.13445 0.10742 1.17456 0.81393 0.79105 0.27833 0.81705 0.77601 0.87861 0.08641 0.08636 0.10782 1.17447 0.81412 0.75909 0.45993 0.80493 0.86049 0.90923 0.17296 0.01673 0.07512 1.17447 0.81412 0.76204 0.43655 0.92374 0.87120 0.78042 0.05818 0.00235 0.17582 1.17446 0.81445 0.79629 0.13051 0.85108 0.82589 0.82598 0.08847 0.14931 0.19080 1.17447 0.81425 0.75624 0.60599 0.79299 0.87933 0.93086 0.22681 0.17023 0.22771 1.17446 0.81425 0.75590 0.60283 0.90669 0.91958 0.77880 0.17000 0.19406 0.27446 0.50994 0.25186 0.50887 0.25512 0.51201 0.26326 0.50581 0.23927 0.48013 0.15158 0.48001 0.15432 0.51381 0.24497 0.51504 0.25616 0.51279 0.26893 0.51124 0.25905 0.51221 0.26325 0.51281 0.26931 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 O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.213171 -0.208087 -0.220050 -0.374237 -0.379122 0.080413 -0.526126 -0.512340 0.177689 0.189870 -0.047068 0.001112 0.152761 -0.578872 -0.591036 0.238200 0.236008 0.224730 0.254928 0.368297 0.365668 0.241222 0.228800 0.218279 0.229711 0.224541 0.217879 0.00000 -6.76958256e-02 -4.35592880e-01 -2.25395970e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1721 -1.1072 -0.5729 1.2584 -94.1501 -88.3361 -93.1177 -5.0847 -2.8602 4.0806 -2.2821 3.5319 -1.2497 -5.0847 -2.8602 4.0806 -13.0630 0.2914 13.1599 -7.9125 -23.6204 -1.9795 20.7705 14.8164 -3.2636 -12.6496 -1701.0294 -1596.3064 -726.0642 -97.2661 20.8154 -17.2075 -91.0145 4.1896 -13.2442 -557.3559 -340.6750 -431.0760 -24.5535 -46.3872 19.0376 0 -722.535 5.687E-9 1.608E-4 -1.6967101,2.6258632,-0.9291531,-3.7803842,-2.1264858,3.0338521 C01 [X(C10H12N2O3)] -0.0676958 -0.4355929 -0.225396 @ 0.000214282 -0.000106554 -0.000064281 -0.000065295 -0.000000480 0.000033943 0.000133431 -0.000013492 -0.000008472 0.000452143 0.000051384 -0.000156172 0.000071364 0.000046795 0.000093945 -0.000301693 -0.000347725 -0.000378206 0.000007463 0.000155265 0.000150031 0.000143066 0.000363983 0.000157875 -0.000563211 0.000121489 0.000447513 0.000249464 -0.000082113 -0.000183885 -0.000094463 0.000125645 -0.000115576 0.000104994 -0.000387468 0.000024584 -0.000377789 0.000061893 -0.000007995 0.000128527 -0.000187633 0.000010322 -0.000181797 0.000229911 -0.000007555 -0.000013668 -0.000015586 0.000020429 0.000122112 0.000115611 0.000022569 -0.000035331 0.000000401 0.000052525 -0.000012831 -0.000081034 0.000012107 -0.000014889 -0.000034912 0.000015342 -0.000013792 -0.000010836 -0.000030192 0.000026820 -0.000055839 -0.000061145 0.000014239 0.000081865 -0.000014113 0.000007659 -0.000018181 -0.000024461 -0.000012196 0.000006121 0.000022671 0.000042520 0.000006224 -0.000012274 -0.000031128 -0.000024736 0.000000473 196.11859999999996 AuxInfo=1/0/N:14,15,11,12,7,8,9,10,13,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:27O1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s12;s7;s7;s8;s8;s4;s5;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000005842 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:14,15,11,12,7,8,9,10,13,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:27O1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s12;s7;s7;s8;s8;s4;s5;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14321.inp" -scrdir="/scratch/" chk=000005842-Freq.chk nprocshared=8 mem=21GB #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 000005842 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000437 0.000154 0.025890 0.009113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.213222e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1010.5954661811 174 408 174 55 55 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 27 27 27 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 0 196.11859999999996 AuxInfo=1/0/N:14,15,11,12,7,8,9,10,13,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:27O1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s12;s7;s7;s8;s8;s4;s5;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.834861 0.000000 4.649711 4.643970 0.000000 2.312385 4.087692 2.338371 0.000000 4.101305 2.312183 2.339194 2.363950 0.000000 2.457579 2.458402 4.225039 2.510030 2.506231 0.000000 2.913612 2.909853 5.539884 3.727248 3.747873 1.564324 0.000000 3.085800 3.213753 4.951518 3.359761 3.367416 1.596925 2.595367 0.000000 1.257199 3.749750 3.657309 1.406841 2.847422 1.538774 2.531902 2.476868 0.000000 3.754130 1.256494 3.657963 2.841877 1.409856 1.534678 2.538670 2.535365 2.585146 0.000000 3.469703 3.284058 5.619682 4.023341 4.005969 2.572954 1.517274 3.968146 3.108994 3.026379 0.000000 4.525531 3.094288 5.932553 4.685957 4.021877 2.625098 3.192631 1.511355 3.877249 3.002895 4.576696 0.000000 3.639620 3.630870 1.255225 1.407591 1.406074 2.971715 4.298186 3.801603 2.523835 2.521755 4.491024 4.827063 0.000000 3.569375 4.603250 6.204549 4.481690 4.987316 3.572459 2.543967 4.938977 3.603054 4.210938 1.356605 5.727256 5.172618 0.000000 5.611442 3.762905 6.300518 5.445324 4.527532 3.749321 4.509202 2.530814 4.887084 3.788062 5.831281 1.356224 5.359189 7.022815 0.000000 3.926837 2.675909 6.195709 4.593098 4.142543 2.170544 1.104484 2.767430 3.469465 2.763750 2.151312 2.793009 4.958476 3.301993 4.070894 0.000000 2.574790 3.959919 6.136510 4.056789 4.582770 2.168242 1.103965 2.788789 2.686636 3.476166 2.165109 3.535616 4.905841 2.679952 4.883676 1.795869 0.000000 3.313961 3.692233 4.421114 3.095538 3.226337 2.224061 3.541802 1.107111 2.626667 2.852688 4.779046 2.150622 3.426988 5.696540 2.637864 3.814019 3.738474 0.000000 2.771188 4.147813 5.665919 3.763929 4.296610 2.164656 2.715860 1.108649 2.646996 3.456947 4.152199 2.164937 4.519960 4.903086 3.211362 2.996946 2.448372 1.782573 0.000000 2.513317 5.106840 2.532117 1.025471 3.280661 3.436215 4.540562 4.167196 2.083279 3.865154 4.746853 5.569184 2.068121 4.967184 6.297883 5.480244 4.708995 3.803280 4.402278 0.000000 5.122839 2.512520 2.535342 3.280608 1.025546 3.431320 4.564662 4.186193 3.870944 2.085640 4.708970 4.588609 2.067279 5.730313 4.888624 4.811956 5.480083 4.000505 5.187758 4.107978 0.000000 4.333131 2.822950 5.554335 4.378110 3.798945 3.000576 2.229894 4.428342 3.724179 2.878168 1.100243 4.825565 4.507884 2.127431 5.959904 2.503183 3.118913 5.182029 4.835901 5.176247 4.293272 0.000000 4.884282 3.127585 6.653320 5.302931 4.571847 2.936309 2.941304 2.236521 4.332808 3.331508 4.275965 1.098212 5.488519 5.438360 2.119497 2.216151 3.287177 3.122701 2.631911 6.214247 5.111746 4.499376 0.000000 4.467142 5.193364 6.591652 5.120597 5.525288 4.489318 3.542218 5.938884 4.454956 4.890229 2.143474 6.693606 5.684278 1.096046 7.958101 4.205614 3.769874 6.652220 5.970363 5.533934 6.156820 2.472664 6.384035 0.000000 3.170431 5.305004 6.579378 4.600252 5.531461 3.807863 2.805909 4.975914 3.584620 4.767442 2.144321 5.895680 5.538906 1.096890 7.224047 3.658011 2.493209 5.718033 4.703268 4.943842 6.379233 3.113854 5.647190 1.870107 0.000000 6.612003 4.259728 7.228199 6.475606 5.354838 4.647523 5.203741 3.529684 5.893703 4.556347 6.481161 2.141766 6.310319 7.717164 1.095204 4.572256 5.605186 3.730930 4.136411 7.356107 5.587944 6.518594 2.460597 8.624415 7.968643 0.000000 5.706637 4.244601 5.910739 5.278895 4.466917 4.068998 5.113205 2.795246 4.950466 4.052280 6.405546 2.148028 5.117497 7.553144 1.097559 4.861307 5.465257 2.438681 3.500887 6.043578 4.790173 6.547959 3.110440 8.482190 7.721006 1.867215 0.000000 C10H12N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:14,15,11,12,7,8,9,10,13,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:27O1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s12;s7;s7;s8;s8;s4;s5;s11;s12;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6248241 0.5859913 0.4321306 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= 6555 NPrTT= 33762 LenC2= 6156 LenP2D= 21104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.72D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -722.102935020347 -721.604013548616 0.498921471731 -722.230468426666 -0.626454878049 -722.531295998634 -0.300827571968 -722.531825594925 -0.000529596291 -722.534586997396 -0.002761402471 -722.534943224193 -0.000356226797 -722.535010633748 -0.000067409554 -722.535023795716 -0.000013161969 -722.535025951589 -0.000002155872 -722.535017602093 0.000008349496 -722.535018045852 -0.000000443759 -722.535017944986 0.000000100866 -722.535018101035 -0.000000156049 -722.535018124858 -0.000000023823 -722.535018125467 -0.000000000609 -722.535018125524 -0.000000000057 -722.535018125530 -0.000000000006 -722.535018125531 -0.000000000001 -722.535018126 19 7.191564991530e+02 -3.707707574638e+03 1.255420591178e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699681. IVT= 112156 IEndB= 112156 NGot= 2818572288 MDV= 2702552208 LenX= 2702552208 LenY= 2702521491 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595592. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.79D-15 1.19D-09 XBig12= 2.37D+02 9.47D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 1.12D+02 1.84D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 3.90D-01 7.32D-02. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 2.69D-04 2.43D-03. 56 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 5.09D-08 1.68D-05. 8 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 3.06D-12 2.30D-07. 3 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 1.55D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 391 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.046 -4.928 135.001 10.752 -5.792 104.319 251.654 -2.687 262.665 47.057 -23.815 202.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1041.300S 2017-04-14T00:39:54.000+02:00 -18.78091 -18.77961 -18.77933 -14.07810 -14.07750 -10.07732 -10.04664 -10.04558 -9.96956 -9.93739 -9.92267 -9.91975 -9.91376 -9.90763 -9.90045 -1.01881 -0.99155 -0.98969 -0.90423 -0.86764 -0.78454 -0.72674 -0.70132 -0.64825 -0.63136 -0.61989 -0.61805 -0.54576 -0.53717 -0.51514 -0.50180 -0.47174 -0.45931 -0.44318 -0.41931 -0.41308 -0.40951 -0.40849 -0.39382 -0.39238 -0.38351 -0.36978 -0.36336 -0.35485 -0.34116 -0.32882 -0.31848 -0.30574 -0.27527 -0.27199 -0.26972 -0.26173 -0.23810 -0.23625 -0.23048 -0.10327 -0.06735 -0.04147 -0.03324 -0.01118 0.03832 0.05984 0.08380 0.08985 0.09037 0.10100 0.10749 0.11556 0.12227 0.12937 0.13287 0.13817 0.14666 0.14950 0.16613 0.16932 0.17725 0.18513 0.19689 0.20717 0.21416 0.22939 0.24076 0.24383 0.25779 0.27312 0.27782 0.28156 0.28808 0.29061 0.30352 0.30982 0.31756 0.33597 0.34196 0.35267 0.35446 0.36472 0.37511 0.38907 0.39803 0.40896 0.42120 0.43269 0.45172 0.45888 0.47210 0.47972 0.48377 0.49918 0.51416 0.52182 0.53467 0.54008 0.55612 0.56771 0.58585 0.59064 0.60649 0.62123 0.65597 0.67525 0.70115 0.74168 0.74936 0.77371 0.78261 0.79797 0.81289 0.83665 0.84377 0.85087 0.86230 0.86854 0.87811 0.90695 0.92756 0.93335 0.96529 0.97212 1.00272 1.05899 1.08044 1.10081 1.12791 1.13082 1.16286 1.17993 1.18617 1.19759 1.22582 1.31075 1.35062 1.40428 1.40774 1.48074 1.61095 1.70296 1.76230 22.28966 22.36579 22.42875 22.46069 22.48334 22.60471 22.63298 22.64838 22.68672 22.69235 31.42365 31.45749 41.49889 41.53094 41.55883 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 O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.213152 -0.208084 -0.220033 -0.374301 -0.379176 0.080122 -0.526121 -0.512277 0.177749 0.189979 -0.047001 0.001090 0.152868 -0.579028 -0.591034 0.238224 0.235995 0.224758 0.254907 0.368294 0.365692 0.241259 0.228798 0.218315 0.229744 0.224563 0.217851 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 O O O N N C C C C C C C C C C -0.213152 -0.208084 -0.220033 -0.006007 -0.013484 0.080122 -0.051902 -0.032612 0.177749 0.189979 0.194258 0.229888 0.152868 -0.130969 -0.148620 0.00000 -4.36480707e-01 -1.24534579e-01 1.97192025e-01 1.46045840e+02 -4.92788255e+00 1.35001477e+02 1.07516412e+01 -5.79193064e+00 1.04319405e+02 -5.9795 -0.0003 -0.0001 0.0005 7.0200 9.5685 28.8305 54.8814 68.5021 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7896 54.8411 68.4840 74.6880 92.6497 139.3682 142.5168 158.0697 178.5610 222.9271 249.9169 295.7546 344.9992 357.0877 366.2004 396.9944 432.6210 476.2064 483.9041 573.4628 621.3500 624.7343 635.4459 652.2739 687.4568 728.5072 755.9136 770.1191 787.3514 832.8294 888.9757 916.9855 951.3652 955.1125 959.9406 984.5084 991.5702 994.3368 1012.3122 1021.6204 1056.7134 1144.6195 1152.6585 1193.0153 1230.8795 1271.7946 1281.4420 1289.8652 1296.0962 1316.6351 1328.9568 1363.8424 1376.1428 1376.6499 1424.8673 1427.8331 1450.8191 1457.2939 1618.3836 1653.2747 1655.7391 1658.3671 1677.7595 2976.0400 3016.6988 3039.8604 3079.0481 3088.7301 3089.4887 3104.5641 3118.4739 3199.6099 3200.9073 3518.5885 3520.2529 7.4259 3.0762 2.7989 3.7485 3.3752 3.8721 4.7453 9.3188 2.9349 3.2249 3.4237 3.6435 2.9219 8.4788 4.7422 2.7361 2.6508 2.4968 7.4606 3.5217 2.3397 2.7481 3.0755 2.5032 2.7410 3.3019 1.8306 3.2879 1.7350 2.1555 1.6251 2.1092 1.4132 1.8289 1.4268 3.0848 1.2252 2.9740 1.4806 1.5116 2.5887 2.3912 2.6083 3.2361 1.3158 1.4368 1.4650 1.3171 1.6347 1.3329 1.9249 9.0938 1.8245 1.6666 1.1538 1.1720 1.1199 1.1158 7.0651 8.5969 4.6838 4.6507 5.5022 1.0593 1.0586 1.1017 1.0948 1.0661 1.0624 1.0943 1.0933 1.1150 1.1142 1.0757 1.0782 0.0036 0.0055 0.0077 0.0123 0.0171 0.0443 0.0568 0.1372 0.0551 0.0944 0.1260 0.1878 0.2049 0.6370 0.3747 0.2541 0.2923 0.3336 1.0293 0.6824 0.5322 0.6319 0.7317 0.6275 0.7632 1.0325 0.6163 1.1489 0.6337 0.8809 0.7567 1.0449 0.7536 0.9830 0.7747 1.7617 0.7098 1.7324 0.8940 0.9296 1.7032 1.8458 2.0418 2.7137 1.1746 1.3692 1.4174 1.2910 1.6179 1.3614 2.0030 9.9661 2.0358 1.8610 1.3801 1.4078 1.3889 1.3961 10.9026 13.8446 7.5653 7.5358 9.1253 5.5277 5.6760 5.9982 6.1152 5.9926 5.9746 6.2142 6.2641 6.7253 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