Gaussian 09 GINC-KIMIK2034 CBGUSER 000299146 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.0651 0 1 AuxInfo=1/0/N:8,9,7,10,6,5,4,2,3,1/E:(1,2)/CRV:4.3,6.2,8.1,9.1/rA:18OO1O1NN2CCCCC3HHHHHHHH/rB:;;;s3s4;s1;s4s6;s6;s6;s1s2s4;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18040.inp" -scrdir="/scratch/" chk=000299146.chk nprocshared=4 mem=7GB #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 000299146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 14 12 12 12 12 12 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 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 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 (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 1 1 2 3 4 4 4 6 6 6 7 7 8 8 8 9 9 9 6 10 10 5 5 7 10 7 8 9 11 12 13 14 15 16 17 18 1.4956 1.3712 1.1941 1.1883 1.3507 1.4951 1.4571 1.5505 1.5156 1.5156 1.1104 1.1104 1.0961 1.1013 1.0988 1.0989 1.1013 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 7 3 1 1 1 7 7 8 4 4 4 6 6 11 6 6 6 13 13 14 6 6 6 16 16 17 1 1 2 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 7 10 10 4 7 8 9 8 9 9 6 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 2 4 4 113.3132 126.8927 122.3752 110.7322 118.4328 104.133 104.9726 104.9768 113.6531 113.6488 114.0836 104.2202 110.3628 110.3624 112.7381 112.7378 106.48 112.0668 110.9298 112.052 107.4711 108.0475 105.9713 112.0489 110.9363 112.0646 105.9705 108.047 107.4711 123.4201 107.6015 128.9785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 7 10 5 5 5 10 10 10 5 5 7 7 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 5 5 7 7 7 7 7 7 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 8 9 2 4 3 3 6 11 12 6 11 12 1 2 1 2 4 11 12 4 11 12 4 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 0.0044 -119.7049 119.7107 179.9931 -0.0067 0.009 179.9874 179.9769 58.6867 -58.7336 -0.0036 -121.2938 121.2859 -179.9751 0.0251 0.0064 -179.9933 -0.0002 119.6969 -119.6967 113.6493 -126.6536 -6.0472 -113.6527 6.0444 126.6509 -175.8269 -55.7024 62.512 71.0273 -168.8481 -50.6337 -61.4615 58.663 176.8775 -62.403 55.8127 175.9404 50.7432 168.9589 -70.9134 -176.766 -58.5502 61.5774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2815 LenP2D= 10311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.60D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00345 0.00518 0.00559 0.00741 0.00981 0.01327 0.01947 0.03966 0.04198 0.05505 0.05621 0.05643 0.05707 0.05800 0.05805 0.08107 0.09124 0.09291 0.14388 0.15571 0.15981 0.16000 0.16000 0.16000 0.16099 0.18425 0.22947 0.24901 0.25381 0.27132 0.28831 0.30637 0.30792 0.32535 0.32558 0.33166 0.33540 0.33613 0.33809 0.33875 0.34114 0.34331 0.35277 0.42620 0.47801 0.58543 0.87479 1.06188 RFO step: Lambda=-2.57839695D-06. 1 2 3 0.00203634 0.00000252 0.00000000 0.00000222 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.88800 2.64343 2.33036 2.41760 2.64665 2.78777 2.72260 2.95747 2.89896 2.89908 2.08625 2.08632 2.08849 2.08361 2.08562 2.08571 2.08360 2.08852 1.95357 2.18668 2.10237 1.99413 1.95629 1.82176 1.85730 1.85647 1.96942 1.96933 1.97496 1.79662 1.92332 1.92313 1.96790 1.96820 1.88392 1.92019 1.92341 1.93830 1.89510 1.89472 1.89120 1.93804 1.92329 1.92095 1.89103 1.89449 1.89511 2.19214 1.85868 2.23237 -0.00347 -2.09010 2.08267 -3.14058 0.00031 0.00016 -3.14119 3.13647 1.03357 -1.04355 -0.00535 -2.10826 2.09781 -3.13844 0.00242 0.00337 -3.13895 0.00499 2.07703 -2.06696 2.01424 -2.19691 -0.05771 -2.00322 0.06882 2.20802 -3.12057 -1.03143 1.06445 1.17484 -3.01920 -0.92332 -1.08801 1.00113 3.09701 -1.06444 1.03097 3.12053 0.92279 3.01820 -1.17543 -3.09750 -1.00208 1.08747 0.00014 0.00022 -0.00062 -0.00057 -0.00023 -0.00038 -0.00012 0.00003 -0.00030 -0.00029 0.00002 0.00003 0.00001 0.00006 0.00004 0.00004 0.00006 0.00001 -0.00026 -0.00024 0.00018 0.00006 -0.00021 0.00004 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00005 -0.00008 -0.00007 0.00007 0.00006 -0.00004 0.00013 0.00001 -0.00006 -0.00006 -0.00002 0.00000 -0.00006 0.00002 0.00012 0.00000 -0.00002 -0.00006 -0.00029 0.00011 0.00018 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00008 0.00007 0.00000 -0.00008 0.00007 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00004 -0.00001 -0.00004 0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00005 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00005 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00001 0.00020 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00005 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00004 -0.00001 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00006 -0.00001 0.00001 0.00005 -0.00002 0.00004 0.00008 0.00000 -0.00009 -0.00007 -0.00011 -0.00005 -0.00004 -0.00008 -0.00008 -0.00006 -0.00010 0.00012 0.00008 0.00009 0.00009 0.00005 0.00006 0.00011 0.00007 0.00009 0.00045 0.00052 -0.00068 -0.00055 -0.00044 -0.00114 -0.00044 -0.00006 -0.00105 -0.00101 0.00011 0.00014 0.00002 0.00016 0.00009 0.00009 0.00016 0.00003 -0.00093 -0.00103 0.00088 0.00014 -0.00048 0.00023 0.00022 0.00026 -0.00010 -0.00030 -0.00020 0.00010 -0.00067 -0.00063 0.00097 0.00088 -0.00068 0.00114 0.00003 -0.00048 -0.00033 0.00003 -0.00041 -0.00048 0.00007 0.00110 -0.00038 -0.00003 -0.00031 -0.00129 0.00044 0.00085 -0.00287 -0.00296 -0.00298 -0.00032 0.00206 -0.00024 0.00006 -0.00108 -0.00194 -0.00030 -0.00137 -0.00223 -0.00059 -0.00064 0.00181 -0.00036 0.00209 0.00239 0.00213 0.00265 0.00274 0.00248 0.00299 0.00210 0.00184 0.00235 -0.00158 -0.00125 -0.00206 -0.00194 -0.00161 -0.00241 -0.00124 -0.00091 -0.00171 0.00281 0.00207 0.00243 0.00308 0.00234 0.00270 0.00249 0.00175 0.00211 0.00045 0.00052 -0.00070 -0.00056 -0.00044 -0.00114 -0.00046 -0.00008 -0.00107 -0.00102 0.00011 0.00015 0.00003 0.00016 0.00008 0.00009 0.00015 0.00003 -0.00091 -0.00105 0.00092 0.00014 -0.00028 0.00020 0.00022 0.00026 -0.00009 -0.00030 -0.00018 0.00012 -0.00065 -0.00061 0.00096 0.00088 -0.00072 0.00119 0.00003 -0.00048 -0.00035 0.00002 -0.00044 -0.00048 0.00007 0.00115 -0.00041 -0.00003 -0.00032 -0.00131 0.00043 0.00088 -0.00289 -0.00298 -0.00301 -0.00030 0.00207 -0.00024 0.00007 -0.00111 -0.00198 -0.00031 -0.00140 -0.00227 -0.00060 -0.00063 0.00181 -0.00035 0.00209 0.00242 0.00219 0.00264 0.00275 0.00252 0.00297 0.00214 0.00191 0.00236 -0.00167 -0.00132 -0.00217 -0.00199 -0.00165 -0.00249 -0.00132 -0.00098 -0.00182 0.00293 0.00215 0.00253 0.00317 0.00239 0.00276 0.00260 0.00182 0.00220 2.88845 2.64396 2.32966 2.41704 2.64621 2.78663 2.72214 2.95740 2.89789 2.89806 2.08637 2.08646 2.08851 2.08377 2.08570 2.08580 2.08375 2.08855 1.95266 2.18563 2.10329 1.99427 1.95601 1.82196 1.85752 1.85672 1.96933 1.96903 1.97478 1.79675 1.92267 1.92252 1.96886 1.96908 1.88320 1.92138 1.92344 1.93782 1.89475 1.89474 1.89076 1.93756 1.92336 1.92210 1.89062 1.89446 1.89478 2.19083 1.85911 2.23325 -0.00636 -2.09308 2.07966 -3.14088 0.00238 -0.00009 -3.14113 3.13537 1.03158 -1.04386 -0.00674 -2.11053 2.09722 -3.13907 0.00424 0.00302 -3.13686 0.00741 2.07922 -2.06432 2.01699 -2.19439 -0.05474 -2.00108 0.07073 2.21038 -3.12223 -1.03275 1.06229 1.17285 -3.02085 -0.92581 -1.08933 1.00016 3.09519 -1.06152 1.03312 3.12305 0.92595 3.02059 -1.17266 -3.09490 -1.00026 1.08967 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000622 0.000132 0.007314 0.002036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.686733e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 4 4 4 6 6 6 7 7 8 8 8 9 9 9 6 10 10 5 5 7 10 7 8 9 11 12 13 14 15 16 17 18 1.5283 1.3988 1.2332 1.2793 1.4005 1.4752 1.4407 1.565 1.5341 1.5341 1.104 1.104 1.1052 1.1026 1.1037 1.1037 1.1026 1.1052 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 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 6 5 5 7 3 1 1 1 7 7 8 4 4 4 6 6 11 6 6 6 13 13 14 6 6 6 16 16 17 1 1 2 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 7 10 10 4 7 8 9 8 9 9 6 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 2 4 4 111.9311 125.2875 120.4571 114.2554 112.0869 104.3792 106.4155 106.3677 112.8396 112.8342 113.157 102.9389 110.1983 110.1873 112.7526 112.7695 107.9407 110.0186 110.2032 111.0566 108.581 108.5593 108.3578 111.0415 110.1963 110.0625 108.3478 108.5463 108.5815 125.6001 106.4945 127.9054 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002 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 10 10 10 6 6 7 10 5 5 5 10 10 10 5 5 7 7 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 5 5 7 7 7 7 7 7 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 8 9 2 4 3 3 6 11 12 6 11 12 1 2 1 2 4 11 12 4 11 12 4 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 -0.1988 -119.7541 119.3282 -179.9418 0.0179 0.0089 -179.9771 179.7068 59.2191 -59.7911 -0.3064 -120.7941 120.1957 -179.8195 0.1389 0.1929 -179.8486 0.2861 119.0049 -118.4279 115.4074 -125.8737 -3.3066 -114.7759 3.943 126.5101 -178.7953 -59.0964 60.9887 67.3136 -172.9875 -52.9023 -62.3383 57.3606 177.4458 -60.9882 59.0702 178.793 52.8718 172.9301 -67.347 -177.4735 -57.4152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:8,9,7,10,6,5,4,2,3,1/E:(1,2)/CRV:4.3,6.2,8.1,9.1/rA:18OO1O1NN2CCCCC3HHHHHHHH/rB:;;;s3s4;s1;s4s6;s6;s6;s1s2s4;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.260471 0.000000 4.459910 4.119066 0.000000 2.282969 2.395425 2.182859 0.000000 3.567350 2.939205 1.188287 1.350718 0.000000 1.495595 3.533564 4.268179 2.403802 3.727230 0.000000 2.402785 3.592587 2.818050 1.495075 2.546425 1.550521 0.000000 2.388562 4.408085 5.181903 3.467260 4.715146 1.515634 2.566497 0.000000 2.388611 4.408255 5.181482 3.467225 4.714866 1.515612 2.566417 2.543420 0.000000 1.371228 1.194083 3.528560 1.457144 2.460790 2.395894 2.429182 3.385418 3.385507 0.000000 3.181579 4.295147 2.869841 2.150252 2.886228 2.228915 1.110405 3.371993 2.616203 3.187738 0.000000 3.181570 4.295044 2.870279 2.150242 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0.00001 0.00002 0.00044 0.00007 0.00003 0.00290 0.00192 -0.00302 0.00012 -0.00369 0.00002 -0.00802 0.00918 -0.01430 0.00651 0.02004 0.01508 -0.01300 -0.00560 -0.01418 0.00924 0.03872 -0.00832 0.07542 0.08871 -0.13167 0.02007 -0.07675 -0.04794 -0.04216 -0.00448 -0.06648 -0.03868 -0.03233 -0.01532 0.01810 -0.10052 0.13919 -0.49948 0.12196 0.29476 0.13484 0.44109 0.06832 -0.90780 -0.72592 0.10329 0.77542 -0.17065 -1.03800 -1.33271 0.96226 0.17686 0.14685 0.06369 -0.33994 0.06403 -0.16677 -0.33541 0.40647 -0.30693 0.31487 0.69096 -0.32657 -0.11034 0.03880 -0.27935 -0.24751 -0.17584 -0.48040 0.38534 -0.24718 -0.55357 -0.00450 -0.24827 -0.02060 0.27672 0.16530 -0.20145 -0.54949 -0.18553 -0.04642 -0.37374 0.63887 0.69593 0.03873 0.49078 1.18367 0.24125 0.70920 -0.14965 -1.60905 0.45737 -1.46310 0.60820 -0.50836 -0.26631 0.13869 0.00301 -0.22134 0.03972 -0.13305 0.10207 -0.03207 -0.04721 0.04961 0.11166 0.06753 -0.00547 0.00101 -0.00515 -0.00672 0.01402 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13241 0.85922 0.95483 0.89876 1.06584 1.08551 1.27458 0.23492 0.26748 0.45611 1.13249 0.85916 0.98310 0.81140 1.25995 1.10675 1.03798 0.37474 0.22352 0.34753 1.13257 0.85899 0.98591 0.89232 1.31275 1.06256 0.98740 0.40723 0.19898 0.34253 1.15941 0.83074 0.85257 0.67192 0.92583 0.96599 1.14451 0.06737 0.14761 0.42461 1.16023 0.82978 0.95197 0.80698 0.91052 1.08548 0.78207 0.12932 0.06842 0.19479 1.17451 0.81391 0.75822 0.43522 0.89245 0.67477 0.93543 -0.02478 -0.01661 -0.00128 1.17428 0.81423 0.73052 0.67894 0.80615 0.86730 0.97414 0.07746 0.10190 0.26352 1.17420 0.81427 0.72761 0.69220 0.92707 0.93804 0.87166 0.21535 0.22441 0.13043 1.17420 0.81427 0.72761 0.69219 0.91194 0.93829 0.88653 0.19166 0.22490 0.15360 1.17444 0.81437 0.80204 0.11036 0.82852 0.87898 0.79937 0.13387 0.05865 0.13998 0.50678 0.22260 0.50679 0.22261 0.51057 0.26737 0.50792 0.24282 0.51073 0.25173 0.51072 0.25170 0.50794 0.24285 0.51056 0.26739 -4.9719 -4.0659 -0.4659 6.4396 -64.7324 -67.1998 -54.1953 3.1801 -1.3636 0.3097 -2.6899 -5.1573 7.8472 3.1801 -1.3636 0.3097 -21.8759 -12.3607 -5.0989 -7.0982 6.7928 -6.6159 6.3473 2.4581 -3.4697 0.7725 -1128.1602 -543.3307 -228.2829 8.1051 -53.8087 -17.6637 0.0356 -40.2830 -0.5064 -286.7630 -209.2586 -116.9539 3.7191 -18.0639 -7.2683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:8,9,7,10,6,5,4,2,3,1/E:(1,2)/CRV:4.3,6.2,8.1,9.1/rA:18OO1O1NN2CCCCC3HHHHHHHH/rB:;;;s3s4;s1;s4s6;s6;s6;s1s2s4;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.342184 0.000000 4.485941 4.174262 0.000000 2.275283 2.404053 2.223890 0.000000 3.603689 2.917696 1.279339 1.400544 0.000000 1.528263 3.616737 4.220800 2.378973 3.750014 0.000000 2.443938 3.638358 2.733862 1.475224 2.554392 1.565027 0.000000 2.452354 4.535933 5.132798 3.466167 4.756158 1.534066 2.581950 0.000000 2.451637 4.531247 5.124247 3.460295 4.747118 1.534127 2.581920 2.560841 0.000000 1.398845 1.233171 3.565692 1.440737 2.466350 2.426780 2.449136 3.451953 3.447759 0.000000 3.211509 4.318877 2.748414 2.125968 2.876253 2.237089 1.103997 3.378926 2.618745 3.191622 0.000000 3.207543 4.314234 2.755349 2.125856 2.879636 2.237326 1.104032 2.618776 3.382914 3.187694 1.785661 0.000000 3.430292 5.503874 5.403588 4.082217 5.277128 2.176133 2.890158 1.105181 2.834894 4.354294 3.454661 2.686525 0.000000 2.677462 4.858813 6.114637 4.261396 5.608741 2.176552 3.532097 1.102601 2.797670 3.913414 4.279295 3.703270 1.792690 0.000000 2.706789 4.354682 4.935668 3.387730 4.527284 2.188163 2.791208 1.103664 3.517636 3.389301 3.776673 2.547184 1.793308 1.788946 0.000000 2.705695 4.346299 4.920011 3.377127 4.510687 2.188063 2.790708 3.517553 1.103712 3.381881 2.550387 3.779715 3.848142 3.800975 4.356126 0.000000 2.676238 4.853671 6.107128 4.256170 5.600584 2.176513 3.531967 2.797994 1.102593 3.909067 3.703429 4.282324 3.176184 2.582021 3.801075 1.788866 0.000000 3.430107 5.500320 5.396079 4.077815 5.269498 2.176760 2.891043 2.835337 1.105198 4.351373 2.683556 3.462687 2.661797 3.175689 3.848846 1.793215 1.792704 0.000000 1.9607892 1.0669454 0.8197295 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= 114 114 114 114 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2814 LenP2D= 10273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.75D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -529.485784849692 -529.539040684593 -0.053255834901 -529.628133888019 -0.089093203426 -529.006774106233 0.621359781785 -529.738828298394 -0.732054192161 -529.761046324039 -0.022218025645 -529.784570884138 -0.023524560099 -529.785368604518 -0.000797720380 -529.785446120141 -0.000077515624 -529.785458812431 -0.000012692289 -529.785440361942 0.000018450489 -529.785440019697 0.000000342245 -529.785440483318 -0.000000463621 -529.785440494440 -0.000000011122 -529.785440509393 -0.000000014953 -529.785440511296 -0.000000001903 -529.785440511380 -0.000000000084 -529.785440511404 -0.000000000024 -529.785440511406 -0.000000000002 -529.785440511 19 5.281992497579e+02 -2.354619634527e+03 7.392725863841e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24056745. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95610125e+00 -1.59965655e+00 -1.83317306e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009982716 0.005242678 -0.001040629 0.034336568 0.055287263 0.002885227 0.035839222 -0.121870234 0.005184238 -0.050154083 -0.008327241 -0.005052010 -0.001744931 0.131370901 -0.001739791 0.001772524 0.000456469 0.000132507 0.008532503 -0.015202258 0.001059205 -0.007338029 -0.000545813 -0.010057589 -0.009251941 -0.000340516 0.008310406 -0.006585233 -0.042718249 -0.000227623 0.000010019 0.003544570 -0.001850326 -0.000335576 0.003616727 0.001721133 -0.000887678 -0.006109658 0.000974742 -0.001647673 0.001234177 0.002921615 0.004725284 -0.000376891 -0.001108027 0.004406930 -0.000354279 0.002076868 -0.000999338 0.001184163 -0.003220764 -0.000695852 -0.006091809 -0.000969181 0.131370901 0.028245021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -529.803721712026 -529.803803338302 -0.000081626275 -529.803766767622 0.000036570680 -529.803805814202 -0.000039046580 -529.803807966298 -0.000002152096 -529.803805149524 0.000002816774 -529.803805105989 0.000000043535 -529.803805207999 -0.000000102010 -529.803805252039 -0.000000044040 -529.803805262122 -0.000000010083 -529.803805266666 -0.000000004544 -529.803805266715 -0.000000000049 -529.803805266711 0.000000000004 -529.803805266718 -0.000000000006 -529.803805267 14 5.275574063934e+02 -2.341149156813e+03 7.330160306152e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24056312. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 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 -18.830091 -18.815913 -18.782956 -14.146740 -14.103466 -10.079335 -10.015399 -9.981180 -9.922269 -9.922237 -1.082127 -1.041304 -0.972089 -0.900354 -0.774927 -0.712344 -0.662887 -0.649273 -0.578784 -0.538305 -0.485441 -0.482196 -0.461527 -0.436563 -0.420671 -0.412770 -0.404451 -0.385179 -0.381436 -0.366741 -0.362660 -0.357437 -0.348993 -0.326648 -0.276690 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-0.06596 -0.61153 -0.67256 0.36353 -0.42824 -1.21496 0.18099 0.37745 0.81510 -1.49656 -0.96455 1.02684 0.51491 -0.55167 0.10417 -0.11907 0.02289 -0.24941 -0.00856 -0.12964 0.08212 -0.03134 -0.05003 0.04939 0.11266 0.06818 -0.00839 -0.00318 -0.00514 -0.00683 -0.01249 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13248 0.85918 0.95829 0.91054 1.05152 1.07389 1.26980 0.24542 0.28027 0.45878 1.13257 0.85909 0.98618 0.83504 1.23253 1.09858 1.03865 0.37535 0.25044 0.36118 1.13274 0.85890 0.99322 0.92756 1.34046 0.97443 0.97668 0.45052 0.20009 0.36755 1.15942 0.83076 0.85275 0.68695 0.92650 0.96814 1.12906 0.08296 0.13404 0.42171 1.16060 0.82946 0.97411 0.86625 0.88196 1.01288 0.75963 0.13099 0.05730 0.21501 1.17458 0.81389 0.75539 0.46782 0.88417 0.65983 0.92714 -0.01399 -0.00057 0.00871 1.17428 0.81422 0.73377 0.66785 0.80563 0.86403 0.98060 0.06420 0.09341 0.26293 1.17423 0.81429 0.72737 0.69834 0.92411 0.93087 0.86603 0.21463 0.21026 0.13093 1.17423 0.81429 0.72737 0.69820 0.90792 0.93143 0.88160 0.19131 0.21109 0.15334 1.17452 0.81439 0.80322 0.12832 0.81703 0.86654 0.78795 0.12653 0.05434 0.14848 0.50808 0.21518 0.50814 0.21513 0.50697 0.27576 0.50762 0.24604 0.50865 0.25497 0.50864 0.25500 0.50763 0.24599 0.50697 0.27577 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N C C C C C H H H H H H H H -0.240171 -0.169610 -0.222149 -0.192303 0.111819 0.323017 -0.460926 -0.691058 -0.690774 0.278698 0.276734 0.276723 0.217271 0.246343 0.236375 0.236358 0.246385 0.217268 0.00000 -2.03755895e+00 -1.60479217e+00 -1.96623861e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1790 -4.0790 -0.4998 6.6113 -64.7941 -68.0269 -54.6039 3.6008 -1.3838 0.3776 -2.3191 -5.5520 7.8711 3.6008 -1.3838 0.3776 -22.7086 -14.8656 -5.3205 -9.0858 6.3159 -6.8376 6.1993 1.8098 -3.7592 0.8518 -1121.3086 -571.2301 -230.5179 4.8426 -53.2398 -19.8750 -0.0074 -42.0072 -0.5375 -295.2492 -212.6777 -121.6066 3.7158 -18.9528 -7.9287 0 -529.8038053 3.634E-9 2.138E-4 -1.7242133,-4.1277486,5.8519619,2.6770826,-1.0288495,0.2807428 C01 [X(C5H8N2O3)] -2.0375589 -1.6047922 -0.1966239 @ -0.000315060 0.000396482 -0.000090524 -0.000475127 -0.000447178 -0.000064935 -0.000229456 0.000524048 -0.000028296 -0.000070925 -0.000091990 -0.000019301 -0.000005235 -0.000571404 0.000014014 -0.000123013 0.000029488 -0.000026347 -0.000014442 0.000202314 0.000015442 0.000145888 -0.000109809 0.000413366 0.000231248 -0.000120106 -0.000352851 0.000744000 0.000101378 0.000153898 0.000130796 -0.000038477 -0.000004716 0.000123567 -0.000024375 0.000007759 -0.000040112 0.000010257 -0.000069958 -0.000056653 0.000023477 -0.000023373 0.000033993 0.000049233 -0.000013389 0.000028997 0.000046489 0.000020327 -0.000063966 0.000015535 0.000007656 -0.000044499 0.000004638 0.000061226 136.0651 AuxInfo=1/0/N:8,9,7,10,6,5,4,2,3,1/E:(1,2)/CRV:4.3,6.2,8.1,9.1/rA:18OO1O1NN2CCCCC3HHHHHHHH/rB:;;;s3s4;s1;s4s6;s6;s6;s1s2s4;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000299146 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.0651 0 1 AuxInfo=1/0/N:8,9,7,10,6,5,4,2,3,1/E:(1,2)/CRV:4.3,6.2,8.1,9.1/rA:18OO1O1NN2CCCCC3HHHHHHHH/rB:;;;s3s4;s1;s4s6;s6;s6;s1s2s4;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18417.inp" -scrdir="/scratch/" chk=000299146-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 14 12 12 12 12 12 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 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 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 (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| 0.000780 0.000226 0.012273 0.005649 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.199091e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 550.7718795490 116 272 116 38 38 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:8,9,7,10,6,5,4,2,3,1/E:(1,2)/CRV:4.3,6.2,8.1,9.1/rA:18OO1O1NN2CCCCC3HHHHHHHH/rB:;;;s3s4;s1;s4s6;s6;s6;s1s2s4;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.342185 0.000000 4.485942 4.174263 0.000000 2.275282 2.404052 2.223891 0.000000 3.603689 2.917696 1.279339 1.400545 0.000000 1.528263 3.616737 4.220801 2.378973 3.750014 0.000000 2.443938 3.638358 2.733863 1.475225 2.554392 1.565027 0.000000 2.452353 4.535933 5.132798 3.466167 4.756158 1.534065 2.581950 0.000000 2.451637 4.531247 5.124248 3.460295 4.747118 1.534127 2.581920 2.560841 0.000000 1.398846 1.233171 3.565693 1.440737 2.466350 2.426780 2.449137 3.451954 3.447759 0.000000 3.211509 4.318878 2.748414 2.125969 2.876253 2.237091 1.103997 3.378927 2.618745 3.191622 0.000000 3.207543 4.314235 2.755349 2.125856 2.879636 2.237327 1.104032 2.618776 3.382915 3.187695 1.785661 0.000000 3.430291 5.503874 5.403588 4.082217 5.277128 2.176132 2.890158 1.105181 2.834893 4.354294 3.454661 2.686525 0.000000 2.677462 4.858813 6.114638 4.261396 5.608741 2.176552 3.532097 1.102601 2.797670 3.913415 4.279295 3.703270 1.792690 0.000000 2.706789 4.354682 4.935668 3.387729 4.527283 2.188163 2.791209 1.103664 3.517636 3.389301 3.776673 2.547184 1.793309 1.788947 0.000000 2.705694 4.346298 4.920012 3.377127 4.510687 2.188063 2.790708 3.517553 1.103712 3.381881 2.550388 3.779716 3.848142 3.800975 4.356126 0.000000 2.676238 4.853670 6.107128 4.256170 5.600583 2.176513 3.531967 2.797994 1.102593 3.909067 3.703430 4.282324 3.176184 2.582021 3.801076 1.788866 0.000000 3.430106 5.500320 5.396079 4.077815 5.269497 2.176760 2.891043 2.835337 1.105198 4.351373 2.683556 3.462687 2.661796 3.175689 3.848846 1.793215 1.792704 0.000000 C5H8N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:8,9,7,10,6,5,4,2,3,1/E:(1,2)/CRV:4.3,6.2,8.1,9.1/rA:18OO1O1NN2CCCCC3HHHHHHHH/rB:;;;s3s4;s1;s4s6;s6;s6;s1s2s4;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 1.9607890 1.0669453 0.8197294 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= 2926 NPrTT= 15112 LenC2= 2814 LenP2D= 10273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.75D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -529.480485658137 -529.501102545224 -0.020616887088 -529.558663511848 -0.057560966624 -528.895984855046 0.662678656802 -529.760628071674 -0.864643216627 -529.781417704738 -0.020789633064 -529.799046210926 -0.017628506189 -529.803240686263 -0.004194475337 -529.803754091870 -0.000513405607 -529.803770158482 -0.000016066612 -529.803771287532 -0.000001129050 -529.803818643074 -0.000047355542 -529.803818665594 -0.000000022520 -529.803818641067 0.000000024527 -529.803818725037 -0.000000083970 -529.803818737632 -0.000000012595 -529.803818738040 -0.000000000408 -529.803818738130 -0.000000000090 -529.803818738142 -0.000000000012 -529.803818738131 0.000000000011 -529.803818738 20 5.275573295760e+02 -2.341149071813e+03 7.330160439497e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24056504. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24050671. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.20D-15 1.75D-09 XBig12= 1.81D+02 9.36D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.20D-15 1.75D-09 XBig12= 1.33D+02 3.12D+00. 54 vectors produced by pass 2 Test12= 5.20D-15 1.75D-09 XBig12= 4.72D-01 1.10D-01. 54 vectors produced by pass 3 Test12= 5.20D-15 1.75D-09 XBig12= 1.95D-04 2.64D-03. 35 vectors produced by pass 4 Test12= 5.20D-15 1.75D-09 XBig12= 7.16D-08 3.79D-05. 8 vectors produced by pass 5 Test12= 5.20D-15 1.75D-09 XBig12= 8.11D-12 4.25D-07. 2 vectors produced by pass 6 Test12= 5.20D-15 1.75D-09 XBig12= 2.93D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 261 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.935 -1.052 84.147 0.027 0.013 54.805 183.961 -18.230 184.074 0.087 0.027 81.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT455.500S 2018-04-20T09:54:50.000+02:00 -18.83010 -18.81591 -18.78295 -14.14673 -14.10346 -10.07934 -10.01541 -9.98117 -9.92227 -9.92224 -1.08212 -1.04130 -0.97209 -0.90035 -0.77493 -0.71234 -0.66289 -0.64927 -0.57878 -0.53830 -0.48544 -0.48219 -0.46153 -0.43657 -0.42067 -0.41277 -0.40445 -0.38518 -0.38144 -0.36675 -0.36266 -0.35744 -0.34900 -0.32665 -0.27669 -0.27175 -0.26220 -0.21694 -0.13572 -0.03305 0.00197 0.04294 0.07256 0.07368 0.08345 0.08628 0.09275 0.10544 0.12523 0.13734 0.14783 0.14932 0.16379 0.17892 0.18447 0.19495 0.19794 0.24566 0.24773 0.26087 0.28074 0.28536 0.29565 0.31431 0.32485 0.33593 0.35853 0.36763 0.38175 0.40589 0.41090 0.42227 0.44493 0.47695 0.53001 0.54638 0.56358 0.60072 0.62430 0.65885 0.69782 0.70877 0.76656 0.77002 0.80775 0.82271 0.82564 0.87106 0.88836 0.91389 0.92946 0.94493 1.01957 1.02005 1.03928 1.09821 1.09851 1.11860 1.16414 1.20575 1.23336 1.26274 1.39593 1.54548 1.61754 1.71986 22.31165 22.43197 22.55943 22.59951 22.60805 31.26653 31.40855 41.42656 41.48087 41.51647 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N C C C C C H H H H H H H H -0.240076 -0.169578 -0.222141 -0.192217 0.111804 0.322862 -0.460854 -0.691068 -0.690841 0.278526 0.276727 0.276744 0.217280 0.246347 0.236402 0.236388 0.246410 0.217286 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N N C C C C C -0.240076 -0.169578 -0.222141 -0.192217 0.111804 0.322862 0.092617 0.008961 0.009243 0.278526 0.00000 -2.11696908e+00 -1.51162334e+00 -2.33820481e-03 9.89353801e+01 -1.05218221e+00 8.41465711e+01 2.65996908e-02 1.33535605e-02 5.48045732e+01 -37.9671 -2.5077 -0.0009 -0.0001 -0.0001 10.1901 15.1268 93.3773 172.2067 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -37.6785 93.3464 172.2047 179.9670 199.9937 242.5897 307.5911 308.0334 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