Gaussian 09 GINC-KIMIK2021 CBGUSER 000090033 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.05379999999997 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:3.3,4.3,8.1,10.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s5;s6s7;s1s3s7;s2s4s8;s7;s8;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19866.inp" -scrdir="/scratch/" chk=000090033.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 2 2 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 17 10 18 9 10 7 13 14 8 15 16 8 9 11 10 12 1.3584 0.981 1.3592 0.9811 1.2229 1.2243 1.4665 1.0192 1.0192 1.4675 1.0198 1.0191 1.5399 1.5196 1.0972 1.5235 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 7 13 8 8 15 5 5 5 8 8 9 6 6 6 7 7 10 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 17 18 13 14 14 15 16 16 8 9 11 9 11 11 7 10 12 10 12 12 3 7 7 4 8 8 111.873 111.8613 109.9512 110.0138 106.7126 109.5337 109.8834 105.8989 110.5205 107.0155 106.8091 113.1473 110.3198 108.778 111.1221 106.962 106.606 113.495 110.1276 108.2307 123.2635 110.5006 126.2344 122.5441 111.9909 125.4639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 18 13 13 13 14 14 14 15 15 15 16 16 16 5 5 5 9 9 9 11 11 11 5 5 8 8 11 11 6 6 7 7 12 12 1 1 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 7 4 8 8 9 11 8 9 11 7 10 12 7 10 12 6 10 12 6 10 12 6 10 12 1 3 1 3 1 3 2 4 2 4 2 4 -0.0982 -179.676 -0.1521 -179.8094 178.8729 55.2663 -61.1001 61.6265 -61.9801 -178.3466 174.9576 -60.6646 54.947 59.0189 -176.6034 -60.9917 -177.6765 61.7293 -59.7796 -57.688 -178.2821 60.2089 64.4274 -56.1667 -177.6757 -145.3562 35.0814 92.6711 -86.8912 -30.3022 150.1354 143.4498 -36.1955 -93.6354 86.7193 28.928 -150.7172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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= 2786 LenP2D= 10113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.12D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00285 0.00538 0.00702 0.00859 0.01484 0.02191 0.02202 0.02461 0.03332 0.04422 0.04792 0.05098 0.05364 0.05607 0.06120 0.06370 0.11833 0.14941 0.15701 0.15992 0.16061 0.16297 0.16436 0.17578 0.18153 0.19288 0.23908 0.24835 0.25120 0.26828 0.29576 0.30759 0.33117 0.33956 0.34649 0.37443 0.40936 0.43912 0.44473 0.44523 0.45900 0.48468 0.50991 0.51241 0.52704 0.87681 0.93044 RFO step: Lambda=-7.94393203D-07. 1 2 3 0.00259496 0.00000375 0.00000000 0.00000346 0.00000228 0.00000228 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.63942 1.88366 2.63875 1.88356 2.36594 2.36575 2.77389 1.93207 1.93729 2.77149 1.93165 1.93685 2.93946 2.90218 2.08437 2.90365 2.08458 1.91077 1.91157 2.01033 1.99109 1.97590 2.01259 1.99444 1.97700 1.91615 1.96747 1.90078 1.87753 1.89671 1.90400 1.91940 1.96727 1.90103 1.87666 1.89584 1.90235 2.14035 1.96067 2.18057 2.14099 1.96002 2.18053 0.05837 -3.14107 -0.05708 -3.13970 -2.73734 1.45306 -0.66259 1.21746 -0.87533 -2.99098 2.73202 -1.45737 0.65624 -1.21505 0.87874 2.99236 -3.14024 0.99499 -1.06129 -0.99348 -3.14143 1.08548 1.06570 -1.08226 -3.13853 -2.09837 0.98380 2.06989 -1.13112 0.01544 3.09761 2.09127 -0.98976 -2.07365 1.12850 -0.02160 -3.10263 0.00003 -0.00001 0.00023 0.00002 -0.00010 -0.00001 -0.00011 0.00000 0.00000 0.00025 0.00002 0.00002 -0.00014 0.00021 0.00003 0.00006 -0.00001 0.00003 -0.00005 0.00006 0.00007 -0.00005 0.00000 -0.00009 0.00007 0.00010 -0.00002 0.00001 -0.00002 -0.00003 -0.00005 -0.00008 0.00003 0.00003 0.00003 0.00003 -0.00004 0.00007 -0.00016 0.00009 -0.00004 -0.00006 0.00010 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00005 -0.00003 -0.00006 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00004 0.00002 0.00003 -0.00004 -0.00005 -0.00004 0.00005 0.00003 -0.00005 -0.00006 0.00002 0.00000 0.00001 0.00004 -0.00005 -0.00002 -0.00002 0.00001 -0.00020 -0.00004 0.00047 -0.00006 -0.00011 -0.00025 -0.00044 -0.00006 -0.00006 0.00077 0.00013 0.00006 -0.00019 0.00051 0.00001 -0.00049 0.00002 0.00029 0.00004 0.00036 0.00027 -0.00008 -0.00102 -0.00054 -0.00040 0.00001 0.00029 0.00031 -0.00049 0.00004 -0.00018 -0.00009 -0.00054 -0.00008 0.00086 -0.00010 -0.00005 0.00023 -0.00017 -0.00005 -0.00018 -0.00066 0.00078 0.00067 0.00090 0.00049 0.00115 0.00153 0.00196 0.00176 0.00099 0.00141 0.00122 0.00259 0.00326 0.00281 0.00028 0.00096 0.00050 0.00328 0.00344 0.00307 0.00333 0.00349 0.00313 0.00287 0.00303 0.00267 -0.00418 -0.00393 -0.00404 -0.00379 -0.00371 -0.00347 -0.00663 -0.00589 -0.00649 -0.00575 -0.00615 -0.00541 0.00016 -0.00002 0.00039 0.00005 -0.00012 0.00000 -0.00039 -0.00002 -0.00003 0.00023 -0.00004 -0.00002 -0.00016 0.00059 0.00008 0.00022 -0.00003 0.00002 -0.00032 0.00058 0.00084 0.00032 0.00030 -0.00052 0.00062 0.00099 -0.00001 0.00022 0.00017 -0.00030 -0.00110 -0.00049 0.00016 0.00033 -0.00007 0.00029 -0.00022 0.00012 -0.00050 0.00033 -0.00010 -0.00009 0.00023 -0.00045 -0.00132 -0.00049 -0.00115 -0.00060 -0.00150 -0.00025 -0.00262 -0.00351 -0.00227 0.00055 0.00023 0.00029 0.00128 0.00096 0.00101 -0.00185 -0.00171 -0.00156 -0.00115 -0.00100 -0.00086 -0.00252 -0.00237 -0.00223 0.00286 0.00197 0.00151 0.00062 0.00237 0.00147 0.00397 0.00330 0.00341 0.00274 0.00360 0.00293 -0.00004 -0.00006 0.00086 -0.00001 -0.00023 -0.00024 -0.00083 -0.00008 -0.00008 0.00099 0.00009 0.00004 -0.00035 0.00110 0.00009 -0.00027 -0.00001 0.00031 -0.00029 0.00094 0.00111 0.00024 -0.00072 -0.00106 0.00022 0.00100 0.00029 0.00053 -0.00032 -0.00027 -0.00127 -0.00058 -0.00038 0.00025 0.00079 0.00020 -0.00026 0.00035 -0.00067 0.00028 -0.00027 -0.00075 0.00101 0.00022 -0.00042 0.00000 0.00001 0.00092 0.00046 0.00151 -0.00163 -0.00210 -0.00104 0.00314 0.00350 0.00309 0.00156 0.00192 0.00151 0.00143 0.00174 0.00151 0.00218 0.00249 0.00227 0.00035 0.00066 0.00043 -0.00132 -0.00197 -0.00252 -0.00317 -0.00134 -0.00199 -0.00266 -0.00259 -0.00307 -0.00301 -0.00254 -0.00248 2.63938 1.88360 2.63961 1.88356 2.36572 2.36551 2.77306 1.93199 1.93720 2.77248 1.93174 1.93689 2.93911 2.90328 2.08446 2.90337 2.08457 1.91108 1.91128 2.01127 1.99220 1.97614 2.01187 1.99338 1.97722 1.91715 1.96775 1.90131 1.87721 1.89644 1.90273 1.91882 1.96689 1.90128 1.87745 1.89604 1.90209 2.14070 1.96001 2.18085 2.14072 1.95927 2.18154 0.05859 -3.14148 -0.05709 -3.13969 -2.73641 1.45352 -0.66108 1.21582 -0.87743 -2.99203 2.73516 -1.45387 0.65934 -1.21349 0.88066 2.99387 -3.13881 0.99673 -1.05978 -0.99130 -3.13894 1.08774 1.06605 -1.08160 -3.13810 -2.09969 0.98183 2.06737 -1.13429 0.01410 3.09562 2.08861 -0.99235 -2.07673 1.12550 -0.02414 -3.10511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000066 0.008612 0.002596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.102677e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 17 10 18 9 10 7 13 14 8 15 16 8 9 11 10 12 1.3967 0.9968 1.3964 0.9967 1.252 1.2519 1.4679 1.0224 1.0252 1.4666 1.0222 1.0249 1.5555 1.5358 1.103 1.5365 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 9 10 7 7 13 8 8 15 5 5 5 8 8 9 6 6 6 7 7 10 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 17 18 13 14 14 15 16 16 8 9 11 9 11 11 7 10 12 10 12 12 3 7 7 4 8 8 109.4788 109.5247 115.1835 114.0811 113.2108 115.3129 114.2729 113.2739 109.7871 112.7275 108.9064 107.5748 108.6733 109.0912 109.9734 112.7163 108.9213 107.5244 108.6239 108.9968 122.6331 112.3382 124.9376 122.6694 112.3009 124.935 -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 = 0.0001|-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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 17 17 18 18 13 13 13 14 14 14 15 15 15 16 16 16 5 5 5 9 9 9 11 11 11 5 5 8 8 11 11 6 6 7 7 12 1 1 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 3 7 4 8 8 9 11 8 9 11 7 10 12 7 10 12 6 10 12 6 10 12 6 10 12 1 3 1 3 1 3 2 4 2 4 2 3.3443 -179.9699 -3.2706 -179.8913 -156.8378 83.2543 -37.9637 69.7551 -50.1529 -171.3708 156.5331 -83.5014 37.6 -69.6174 50.3482 171.4496 -179.9225 57.0088 -60.8073 -56.9221 -179.9907 62.1932 61.06 -62.0087 -179.8248 -120.228 56.3674 118.5962 -64.8084 0.8848 177.4802 119.8209 -56.7091 -118.8115 64.6585 -1.2375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 0 140.05379999999997 AuxInfo=1/0/N:7,8,9,10,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:3.3,4.3,8.1,10.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s5;s6s7;s1s3s7;s2s4s8;s7;s8;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.505052 0.000000 2.272212 5.125005 0.000000 5.023314 2.266434 5.610877 0.000000 3.521242 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13232 0.85937 0.95503 0.86882 1.09789 1.13390 1.23889 0.28878 0.34043 0.46342 1.13230 0.85942 0.95353 0.86665 1.08501 1.14652 1.24290 0.28102 0.35226 0.46959 1.13248 0.85920 0.97556 0.83078 1.20250 1.15696 1.03985 0.35167 0.35699 0.30041 1.13251 0.85916 0.97870 0.83497 1.21183 1.14871 1.03021 0.35385 0.34918 0.29310 1.15938 0.83099 0.84386 0.79674 1.17004 0.90077 0.99552 0.46334 0.17059 0.18730 1.15942 0.83091 0.84555 0.82654 0.96132 0.94407 1.15091 0.14713 0.20963 0.46127 1.17430 0.81404 0.73660 0.57483 0.85193 0.82460 0.94743 0.06523 0.02028 0.22787 1.17430 0.81406 0.73581 0.58604 0.86607 0.82737 0.92834 0.10666 0.00959 0.15707 1.17460 0.81384 0.81097 0.23146 0.91963 0.77530 0.76952 0.13412 0.13876 0.13746 1.17459 0.81388 0.81158 0.19628 0.90148 0.78041 0.77745 0.12921 0.10135 0.14266 0.51091 0.18472 0.51768 0.23978 0.50945 0.21387 0.50489 0.21924 0.50996 0.22198 0.51050 0.21815 0.47921 0.14269 0.47787 0.14021 1.6648 -0.4045 -1.9567 2.6007 -51.1292 -60.0017 -58.2467 9.1314 8.3861 -7.9192 5.3300 -3.5425 -1.7875 9.1314 8.3861 -7.9192 -7.5785 -6.0019 1.7975 11.0318 1.0021 2.7089 0.3603 3.9441 -10.3771 -0.9446 -1024.7048 -436.9166 -177.1744 176.7764 67.9986 -6.3389 -11.3320 -1.1204 -2.4391 -243.5578 -260.3755 -96.3711 -27.6242 10.2276 -10.0871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.05379999999997 AuxInfo=1/0/N:7,8,9,10,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:3.3,4.3,8.1,10.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s5;s6s7;s1s3s7;s2s4s8;s7;s8;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.808256 0.000000 2.324724 5.075388 0.000000 5.072960 2.324722 5.344835 0.000000 3.492822 3.427206 3.049414 3.469181 0.000000 3.428765 3.488421 3.472438 3.051321 3.759679 0.000000 2.437203 3.484472 2.475560 3.059192 1.467880 2.475687 0.000000 3.483496 2.437042 3.060799 2.476148 2.473892 1.466609 1.555497 0.000000 1.396721 4.721451 1.252003 4.481049 2.501034 2.862172 1.535769 2.494155 0.000000 4.720570 1.396368 4.482567 1.251901 2.859431 2.500474 2.493974 1.536543 3.839361 0.000000 2.440249 3.956730 3.332868 2.812141 2.102505 2.721063 1.103003 2.175967 2.164093 2.724843 0.000000 3.957374 2.438368 2.815388 3.332540 2.715619 2.101671 2.175403 1.103112 2.726248 2.163632 3.079140 0.000000 3.650763 4.267917 3.604653 3.990650 1.022406 4.548799 2.115939 3.375049 2.964131 3.638117 2.351951 3.722034 0.000000 3.907430 3.568147 2.807790 4.183551 1.025168 4.138506 2.105628 2.809200 2.707689 3.339494 2.988264 2.629682 1.709520 0.000000 4.267451 3.647809 3.991823 3.610928 4.547347 1.022188 3.376183 2.116073 3.638999 2.966714 3.727232 2.351297 5.415248 4.778781 0.000000 3.567631 3.906766 4.185237 2.814252 4.142599 1.024939 2.812767 2.106492 3.341098 2.710840 2.637756 2.988830 4.785087 4.717479 1.709766 0.000000 0.996787 6.600500 2.407692 6.013809 4.271101 4.066822 3.304528 4.240047 1.967973 5.584490 3.428805 4.548244 4.423035 4.520890 4.774284 4.286429 0.000000 6.601209 0.996738 6.016368 2.408645 4.066542 4.267424 4.241820 3.304912 5.585824 1.968160 4.548305 3.427046 4.776698 4.288772 4.420963 4.521387 7.442701 0.000000 2.2555315 0.8095286 0.7549633 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= 115 115 115 115 115 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 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 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 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 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 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= 2784 LenP2D= 10100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.95D-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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -566.634860867082 -566.728116341098 -0.093255474016 -566.805573984552 -0.077457643454 -566.157471579068 0.648102405484 -566.877141066009 -0.719669486941 -566.934456425259 -0.057315359250 -566.939264793369 -0.004808368109 -566.939461249179 -0.000196455811 -566.939468457004 -0.000007207825 -566.939476521862 -0.000008064858 -566.939447142557 0.000029379304 -566.939447167720 -0.000000025163 -566.939447221889 -0.000000054169 -566.939447235022 -0.000000013132 -566.939447246724 -0.000000011702 -566.939447246831 -0.000000000107 -566.939447246836 -0.000000000005 -566.939447246836 0.000000000000 -566.939447247 18 5.651811417799e+02 -2.461795624118e+03 7.644043726034e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24054430. 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. 6.54986045e-01 -1.59135481e-01 -7.69825416e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 0.002256571 0.023127600 0.016500383 0.003745255 -0.021490640 -0.022020913 0.024784881 -0.026916036 -0.028454301 -0.018758367 0.022251157 0.022828680 -0.008328825 -0.006061897 0.000521224 0.004907833 0.010532161 -0.000364470 -0.003422097 -0.015928225 0.010874896 0.000587386 0.009756629 -0.011828410 -0.027955139 0.020842388 0.007806351 0.020893249 -0.006858894 0.000883360 -0.001931600 0.008464816 0.000120321 0.000796347 -0.020126479 -0.003569397 0.001883848 -0.005176023 0.010353880 -0.003215213 -0.005916011 -0.009803521 -0.011419309 0.006874914 -0.000158463 0.011948248 0.005027852 0.003660184 0.013325376 0.002601945 -0.003282526 -0.010098441 -0.001005257 0.005932720 0.028454301 0.013177350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -566.966001342334 -566.967147893401 -0.001146551067 -566.967147821022 0.000000072379 -566.967152927729 -0.000005106707 -566.967156631490 -0.000003703761 -566.967192252916 -0.000035621427 -566.967192281946 -0.000000029029 -566.967192271220 0.000000010726 -566.967192306300 -0.000000035080 -566.967192307025 -0.000000000725 -566.967192307150 -0.000000000126 -566.967192307166 -0.000000000016 -566.967192307163 0.000000000004 -566.967192307 13 5.645359550632e+02 -2.449304085595e+03 7.588382894846e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24053455. 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 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 -18.813935 -18.813821 -18.767818 -18.767601 -13.994240 -13.994131 -10.036598 -10.036415 -9.957562 -9.957469 -1.018506 -1.017667 -0.938286 -0.938036 -0.839968 -0.811530 -0.683605 -0.638842 -0.568916 -0.529586 -0.497760 -0.465808 -0.460513 -0.431912 -0.417374 -0.416226 -0.406434 -0.391479 -0.382563 -0.359685 -0.342636 -0.334189 -0.327114 -0.277901 -0.276403 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-0.11274 0.01300 -0.15987 0.16115 -0.18296 -0.06737 -0.26545 -0.39777 0.11567 0.13215 0.49611 -0.20467 0.12210 -0.13974 -0.44121 0.44944 -0.28817 -0.34257 0.31674 0.31807 0.52830 0.08092 -0.27490 0.17887 -0.05932 -0.31303 0.32416 0.25867 0.32500 -0.01508 -0.00850 0.00525 0.00007 -0.00337 -0.00137 -0.01842 -0.01900 -0.00772 0.01069 0.00004 0.00041 -0.00008 -0.00005 0.00000 0.00020 0.00049 -0.00059 0.00136 -0.00065 0.00726 0.00620 0.00381 0.00308 -0.01034 0.00282 -0.01775 0.03907 -0.07181 -0.05674 0.03598 -0.00034 -0.03934 -0.04345 0.02348 0.02118 -0.01820 0.04030 0.01376 0.03463 0.06044 0.07672 -0.00743 -0.00772 0.01232 0.00102 -0.00751 0.03814 0.05348 0.03029 -0.03091 -0.90934 0.94037 0.03531 0.32843 -0.13060 0.06001 -0.60157 -0.20751 0.20078 -0.38540 -0.10655 0.26738 -0.41933 -0.06128 -0.52047 -0.15842 -0.03181 0.09160 0.08822 0.18018 0.62451 -0.40765 0.04110 0.14020 0.18633 -0.43500 -0.05303 0.28878 -0.16774 -0.01688 -0.14753 -0.07232 0.22124 -0.06975 0.08746 0.04050 0.10033 -0.08638 -0.04580 -0.21776 0.68127 0.11038 0.30025 1.22191 -0.02084 -0.47265 -1.21253 0.12080 0.42708 -0.14101 0.85760 -0.04742 0.05920 0.24329 -0.40829 -0.21969 0.03936 0.62722 -0.49637 -0.03218 -0.14457 0.24613 -0.29683 -0.26164 -0.15814 -0.00898 0.03030 -0.05199 0.05621 -0.00490 -0.00969 -0.00524 -0.00420 0.00602 0.00674 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13239 0.85935 0.95708 0.88514 1.05760 1.18453 1.19867 0.27613 0.42280 0.43507 1.13239 0.85935 0.95704 0.88498 1.05720 1.18520 1.19866 0.27559 0.42343 0.43494 1.13254 0.85916 0.97747 0.84743 1.23055 1.09518 1.04983 0.40747 0.38545 0.25950 1.13254 0.85916 0.97745 0.84737 1.23099 1.09470 1.04997 0.40780 0.38549 0.25914 1.15926 0.83122 0.82914 0.76936 1.22375 0.89933 0.96569 0.57315 0.16991 0.16011 1.15926 0.83123 0.82860 0.76815 1.22477 0.89996 0.96582 0.57416 0.16964 0.16057 1.17436 0.81408 0.73497 0.58386 0.84869 0.81381 0.93793 0.07873 0.04592 0.19006 1.17436 0.81408 0.73498 0.58354 0.84857 0.81422 0.93756 0.07872 0.04592 0.18911 1.17474 0.81384 0.81505 0.23987 0.87827 0.72797 0.79618 0.10989 0.13411 0.09131 1.17474 0.81384 0.81505 0.23966 0.87817 0.72763 0.79649 0.10990 0.13423 0.09099 0.51124 0.20882 0.51124 0.20933 0.49969 0.20878 0.49623 0.21298 0.49963 0.20855 0.49619 0.21276 0.47292 0.15176 0.47293 0.15181 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C H H H H H H H H -0.408732 -0.408773 -0.244582 -0.244623 -0.580926 -0.582163 -0.222397 -0.221039 0.218773 0.219295 0.279943 0.279430 0.291528 0.290796 0.291822 0.291056 0.375327 0.375265 0.00000 2.23435250e-03 3.79010161e-03 -4.44905444e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0057 0.0096 -0.0113 0.0159 -52.3344 -52.2317 -62.4866 2.2825 9.1133 -5.2361 3.3498 3.4525 -6.8024 2.2825 9.1133 -5.2361 -9.7860 2.8553 14.4358 -3.2396 1.2554 5.1422 -5.2228 1.9212 4.1963 -0.6907 -938.0655 -332.4365 -256.0126 112.3839 66.7645 -59.9981 2.4161 16.2488 -9.9829 -236.9877 -306.6719 -94.9347 -15.8325 9.8158 -24.1308 0 -566.9671923 6.74E-9 1.283E-4 2.4905206,2.5668775,-5.0573981,1.6970051,6.7754973,-3.8928856 C01 [X(C4H8N2O4)] 0.0022344 0.0037901 -0.0044491 @ -0.000047228 0.000020929 0.000050839 -0.000100279 -0.000119290 -0.000210265 -0.000028833 0.000042204 0.000094150 -0.000059903 -0.000018387 -0.000029074 0.000198684 0.000185757 0.000007104 0.000070357 0.000308569 -0.000065935 -0.000487354 -0.000249545 -0.000018744 0.000092938 -0.000231133 0.000056724 0.000256564 0.000019705 -0.000252021 0.000132019 0.000115791 0.000252673 0.000071534 0.000090193 -0.000002937 -0.000025693 -0.000006382 0.000011613 -0.000026370 -0.000043771 -0.000008766 -0.000041759 -0.000041358 0.000009444 -0.000009043 -0.000015130 -0.000022925 0.000010815 -0.000052839 0.000072571 0.000001337 0.000000106 0.000026779 -0.000007786 -0.000005419 0.000028771 140.05379999999997 AuxInfo=1/0/N:7,8,9,10,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:3.3,4.3,8.1,10.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s5;s6s7;s1s3s7;s2s4s8;s7;s8;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000090033 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H8N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.05379999999997 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:3.3,4.3,8.1,10.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s5;s6s7;s1s3s7;s2s4s8;s7;s8;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20874.inp" -scrdir="/scratch/" chk=000090033-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 000090033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 2 2 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| 0.000529 0.000133 0.009157 0.003309 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.679674e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 558.9626715802 116 272 116 39 39 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 0 140.05379999999997 AuxInfo=1/0/N:7,8,9,10,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:3.3,4.3,8.1,10.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s5;s6s7;s1s3s7;s2s4s8;s7;s8;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.808255 0.000000 2.324723 5.075388 0.000000 5.072959 2.324722 5.344835 0.000000 3.492822 3.427206 3.049415 3.469181 0.000000 3.428764 3.488420 3.472437 3.051321 3.759679 0.000000 2.437203 3.484471 2.475561 3.059192 1.467880 2.475687 0.000000 3.483495 2.437041 3.060800 2.476148 2.473892 1.466609 1.555497 0.000000 1.396721 4.721450 1.252003 4.481049 2.501034 2.862172 1.535770 2.494155 0.000000 4.720570 1.396367 4.482567 1.251902 2.859431 2.500475 2.493974 1.536543 3.839361 0.000000 2.440249 3.956730 3.332868 2.812141 2.102505 2.721062 1.103004 2.175967 2.164094 2.724843 0.000000 3.957373 2.438367 2.815388 3.332540 2.715619 2.101671 2.175402 1.103112 2.726248 2.163632 3.079139 0.000000 3.650763 4.267917 3.604653 3.990650 1.022406 4.548799 2.115939 3.375049 2.964131 3.638117 2.351952 3.722034 0.000000 3.907430 3.568147 2.807791 4.183552 1.025168 4.138507 2.105628 2.809200 2.707689 3.339494 2.988264 2.629682 1.709520 0.000000 4.267451 3.647808 3.991823 3.610928 4.547347 1.022188 3.376183 2.116074 3.638999 2.966715 3.727232 2.351297 5.415248 4.778782 0.000000 3.567631 3.906765 4.185236 2.814252 4.142599 1.024939 2.812767 2.106492 3.341098 2.710840 2.637756 2.988830 4.785087 4.717480 1.709766 0.000000 0.996788 6.600500 2.407692 6.013809 4.271101 4.066822 3.304529 4.240048 1.967973 5.584490 3.428806 4.548244 4.423035 4.520891 4.774284 4.286429 0.000000 6.601209 0.996738 6.016368 2.408646 4.066541 4.267424 4.241820 3.304912 5.585824 1.968159 4.548304 3.427046 4.776699 4.288773 4.420963 4.521387 7.442701 0.000000 C4H8N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.05379999999997 AuxInfo=1/0/N:7,8,9,10,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:3.3,4.3,8.1,10.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s5;s6s7;s1s3s7;s2s4s8;s7;s8;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 2.2555317 0.8095287 0.7549634 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= 2784 LenP2D= 10100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.95D-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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -566.672190159317 -566.757306372525 -0.085116213208 -566.822266096065 -0.064959723540 -566.198414485300 0.623851610765 -566.913104656951 -0.714690171651 -566.958721734591 -0.045617077640 -566.966996473720 -0.008274739129 -566.967277619093 -0.000281145372 -566.967286155147 -0.000008536054 -566.967189444498 0.000096710648 -566.967189226265 0.000000218233 -566.967189533957 -0.000000307692 -566.967189551190 -0.000000017233 -566.967189561126 -0.000000009935 -566.967189561540 -0.000000000414 -566.967189561571 -0.000000000031 -566.967189561584 -0.000000000013 -566.967189562 17 5.645359877209e+02 -2.449304351837e+03 7.588385029740e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24053647. 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=24046875. 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= 5.27D-15 1.75D-09 XBig12= 1.01D+02 4.80D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.27D-15 1.75D-09 XBig12= 1.32D+01 6.74D-01. 54 vectors produced by pass 2 Test12= 5.27D-15 1.75D-09 XBig12= 4.21D-02 3.69D-02. 54 vectors produced by pass 3 Test12= 5.27D-15 1.75D-09 XBig12= 4.42D-05 8.45D-04. 37 vectors produced by pass 4 Test12= 5.27D-15 1.75D-09 XBig12= 4.49D-09 8.37D-06. 5 vectors produced by pass 5 Test12= 5.27D-15 1.75D-09 XBig12= 8.85D-13 1.14D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 258 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.502 8.847 64.286 -0.475 3.710 66.589 113.294 17.825 104.556 -5.808 21.893 147.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT437.400S 2017-06-17T02:29:08.000+02:00 -18.81393 -18.81382 -18.76782 -18.76760 -13.99424 -13.99413 -10.03659 -10.03641 -9.95756 -9.95747 -1.01850 -1.01766 -0.93828 -0.93803 -0.83997 -0.81153 -0.68360 -0.63884 -0.56891 -0.52958 -0.49776 -0.46581 -0.46051 -0.43191 -0.41737 -0.41622 -0.40643 -0.39148 -0.38256 -0.35968 -0.34263 -0.33419 -0.32711 -0.27790 -0.27640 -0.24176 -0.24036 -0.20189 -0.19762 -0.06485 -0.04090 0.03486 0.03898 0.05594 0.07122 0.10078 0.12315 0.13622 0.14348 0.15197 0.15222 0.18073 0.18182 0.19583 0.20571 0.25075 0.27395 0.28470 0.31052 0.31142 0.32793 0.34304 0.36275 0.39466 0.43461 0.43759 0.45180 0.46669 0.47091 0.49179 0.49413 0.51829 0.53520 0.54671 0.59246 0.59997 0.60860 0.64112 0.66958 0.69161 0.71715 0.75633 0.78222 0.78938 0.79222 0.82459 0.83494 0.85413 0.85987 0.92034 0.93777 0.94526 0.95154 0.98976 0.99178 1.05007 1.06383 1.11826 1.14100 1.29324 1.36304 1.44308 1.59129 1.61267 1.71253 1.72395 22.34927 22.45700 22.57250 22.62522 31.45862 31.46938 41.44323 41.45213 41.53688 41.54251 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 O N N C C C C H H H H H H H H -0.408761 -0.408801 -0.244635 -0.244678 -0.580944 -0.582180 -0.222434 -0.221074 0.218919 0.219445 0.279952 0.279438 0.291529 0.290788 0.291823 0.291048 0.375313 0.375251 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O N N C C C C -0.033447 -0.033551 -0.244635 -0.244678 0.001374 0.000691 0.057518 0.058364 0.218919 0.219445 0.00000 2.56719544e-03 4.25846754e-03 -3.79723333e-03 8.15021483e+01 8.84674490e+00 6.42855091e+01 -4.75361581e-01 3.71034156e+00 6.65894293e+01 -17.1732 -0.0006 -0.0005 -0.0002 4.7105 9.3174 21.6495 60.2409 69.0844 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 21.6288 60.2127 69.0826 113.7938 179.8025 211.7741 243.4730 249.2621 304.1311 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