Gaussian 09 GINC-KIMIK2029 CBGUSER 000138298 EM64L-G09RevD.01 12-Jul-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 145.977822 0 1 AuxInfo=1/0/N:6,7,8,3,4,5,1,2/E:(1,2,3)(4,5,6)/rA:14PPOOOCCCHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s1s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20413.inp" -scrdir="/scratch/" chk=000138298.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 000138298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 31 31 16 16 16 12 12 12 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 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 (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 1 1 1 2 2 2 3 4 5 6 6 7 7 8 8 6 7 8 3 4 5 6 7 8 9 10 11 12 13 14 1.8682 1.8683 1.8682 1.6256 1.6257 1.6257 1.4363 1.4363 1.4363 1.0959 1.0955 1.0959 1.0956 1.0959 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 3 3 4 2 2 2 1 1 1 3 3 9 1 1 1 4 4 11 1 1 1 5 5 13 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 8 4 5 5 6 7 8 3 9 10 9 10 10 4 11 12 11 12 12 5 13 14 13 14 14 92.7506 92.736 92.7428 101.3897 101.4048 101.3896 120.5631 120.556 120.5577 118.4989 108.5868 107.8472 107.5783 106.8766 106.9099 118.4962 108.5891 107.834 107.5864 106.8762 106.9168 118.4925 108.5949 107.847 107.5842 106.8722 106.9066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 4 5 3 5 3 4 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 3 9 10 3 9 10 4 11 12 4 11 12 5 13 14 5 13 14 6 6 7 7 8 8 1 9 10 1 11 12 1 13 14 52.8811 -70.153 174.3375 -39.9997 -163.0338 81.4567 -39.9556 -163.0008 81.4873 52.9187 -70.1265 174.3616 52.93 -70.1143 174.3759 -39.9582 -163.0025 81.4877 -45.0532 59.196 59.2386 -45.0227 -45.0017 59.2477 -12.316 111.2197 -134.2637 -12.3651 111.1788 -134.293 -12.3785 111.1685 -134.3179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 100 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 14 14 14 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= 2346 NPrTT= 11210 LenC2= 2273 LenP2D= 7826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.14D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.01259 0.01299 0.04625 0.05315 0.05318 0.06499 0.07326 0.07328 0.08158 0.08160 0.09548 0.11863 0.11870 0.12018 0.12425 0.12469 0.12885 0.16243 0.19401 0.19681 0.19690 0.21294 0.21299 0.25111 0.34136 0.34144 0.34174 0.34185 0.34235 0.34624 0.36569 0.36578 0.42054 0.44364 0.44381 RFO step: Lambda=-1.69821874D-07. 1 2 3 0.00156699 0.00000240 0.00000000 0.00001843 0.00001830 0.00001830 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 3.65295 3.65177 3.65261 3.36473 3.36506 3.36540 2.80501 2.80442 2.80463 2.08941 2.08012 2.08943 2.08023 2.08945 2.08016 1.65978 1.65937 1.65936 1.72308 1.72305 1.72230 2.05506 2.05409 2.05434 1.98978 1.88324 1.91937 1.90937 1.84498 1.91664 1.99092 1.88330 1.91833 1.90946 1.84524 1.91607 1.98991 1.88385 1.91865 1.90974 1.84502 1.91617 1.17487 -0.94976 -3.04004 -0.49315 -2.61778 1.57513 -0.49230 -2.61784 1.57633 1.17573 -0.94981 -3.03882 1.17687 -0.94875 -3.03841 -0.49153 -2.61716 1.57637 -0.50179 1.24799 1.24804 -0.50237 -0.50058 1.24986 -0.63421 1.47593 -2.74447 -0.63457 1.47649 -2.74439 -0.63613 1.47515 -2.74559 0.00003 0.00003 0.00003 -0.00001 0.00000 -0.00002 -0.00012 -0.00009 -0.00011 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00002 -0.00004 0.00004 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00002 0.00004 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00057 0.00057 0.00057 0.00009 0.00008 0.00010 -0.00021 -0.00019 -0.00021 0.00001 -0.00013 0.00002 -0.00015 0.00001 -0.00012 -0.00050 -0.00056 -0.00070 -0.00023 -0.00023 -0.00019 -0.00071 -0.00081 -0.00069 -0.00033 -0.00014 0.00005 0.00046 -0.00036 0.00035 -0.00036 -0.00024 0.00023 0.00044 -0.00040 0.00036 -0.00032 -0.00008 0.00005 0.00040 -0.00036 0.00034 0.00146 0.00119 0.00083 0.00228 0.00201 0.00164 0.00258 0.00242 0.00200 0.00189 0.00173 0.00131 0.00154 0.00130 0.00091 0.00217 0.00193 0.00154 0.00220 0.00192 0.00209 0.00241 0.00214 0.00183 -0.00355 -0.00362 -0.00317 -0.00390 -0.00413 -0.00370 -0.00348 -0.00351 -0.00310 0.00005 0.00006 0.00005 0.00001 0.00004 -0.00001 -0.00020 -0.00014 -0.00017 -0.00004 0.00007 -0.00002 0.00005 -0.00004 0.00007 0.00002 -0.00002 -0.00014 -0.00013 -0.00004 -0.00002 0.00005 -0.00004 0.00006 0.00000 -0.00003 -0.00037 0.00011 0.00036 -0.00007 -0.00007 -0.00014 -0.00019 0.00018 0.00030 -0.00007 -0.00001 -0.00001 -0.00035 0.00011 0.00033 -0.00008 -0.00008 -0.00021 0.00011 0.00005 -0.00007 0.00025 0.00032 0.00024 0.00053 0.00029 0.00021 0.00050 -0.00004 -0.00016 0.00014 -0.00004 -0.00016 0.00014 0.00004 -0.00001 0.00027 0.00034 0.00007 -0.00007 -0.00005 -0.00001 0.00016 -0.00044 -0.00054 -0.00037 -0.00002 0.00004 0.00019 0.00062 0.00063 0.00062 0.00010 0.00013 0.00010 -0.00041 -0.00033 -0.00037 -0.00003 -0.00006 0.00000 -0.00009 -0.00003 -0.00005 -0.00050 -0.00060 -0.00086 -0.00038 -0.00029 -0.00024 -0.00070 -0.00089 -0.00067 -0.00037 -0.00016 -0.00030 0.00059 0.00001 0.00027 -0.00047 -0.00038 0.00006 0.00064 -0.00009 0.00028 -0.00038 -0.00008 -0.00028 0.00052 -0.00002 0.00026 0.00137 0.00098 0.00093 0.00235 0.00195 0.00190 0.00291 0.00268 0.00253 0.00217 0.00194 0.00179 0.00150 0.00114 0.00103 0.00214 0.00179 0.00168 0.00224 0.00188 0.00233 0.00275 0.00221 0.00173 -0.00359 -0.00362 -0.00300 -0.00433 -0.00467 -0.00406 -0.00349 -0.00347 -0.00291 3.65356 3.65239 3.65323 3.36483 3.36519 3.36550 2.80460 2.80409 2.80426 2.08938 2.08007 2.08942 2.08014 2.08942 2.08011 1.65928 1.65877 1.65850 1.72271 1.72275 1.72206 2.05437 2.05321 2.05366 1.98941 1.88308 1.91907 1.90996 1.84499 1.91691 1.99045 1.88292 1.91839 1.91010 1.84516 1.91635 1.98953 1.88377 1.91837 1.91026 1.84500 1.91644 1.17624 -0.94878 -3.03911 -0.49080 -2.61583 1.57703 -0.48939 -2.61516 1.57886 1.17791 -0.94786 -3.03703 1.17837 -0.94762 -3.03738 -0.48938 -2.61537 1.57805 -0.49955 1.24986 1.25037 -0.49962 -0.49837 1.25159 -0.63781 1.47230 -2.74747 -0.63890 1.47181 -2.74845 -0.63962 1.47168 -2.74849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000030 0.005940 0.001568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.875811e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 2 2 3 4 5 6 6 7 7 8 8 6 7 8 3 4 5 6 7 8 9 10 11 12 13 14 1.9331 1.9324 1.9329 1.7805 1.7807 1.7809 1.4843 1.484 1.4841 1.1057 1.1008 1.1057 1.1008 1.1057 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 3 3 4 2 2 2 1 1 1 3 3 9 1 1 1 4 4 11 1 1 1 5 5 13 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 8 8 4 5 5 6 7 8 3 9 10 9 10 10 4 11 12 11 12 12 5 13 14 13 14 14 95.0982 95.0751 95.0741 98.7254 98.7234 98.6804 117.7465 117.691 117.7048 114.006 107.9019 109.9719 109.3991 105.7094 109.8156 114.0713 107.9053 109.9125 109.4042 105.7247 109.7826 114.0134 107.9367 109.9304 109.4201 105.7118 109.7887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 4 5 3 5 3 4 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 3 4 4 5 5 6 6 6 7 7 7 8 8 3 9 10 3 9 10 4 11 12 4 11 12 5 13 14 5 13 14 6 6 7 7 8 8 1 9 10 1 11 12 1 13 67.3152 -54.4175 -174.1815 -28.2551 -149.9878 90.2481 -28.2067 -149.9912 90.317 67.3646 -54.4199 -174.1117 67.4299 -54.3597 -174.0881 -28.1624 -149.952 90.3196 -28.7504 71.5044 71.5076 -28.7835 -28.6811 71.6117 -36.3377 84.5644 -157.2463 -36.358 84.5964 -157.242 -36.4476 84.5198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.977822 AuxInfo=1/0/N:6,7,8,3,4,5,1,2/E:(1,2,3)(4,5,6)/rA:14PPOOOCCCHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s1s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 3.180200 0.000000 2.848419 1.625586 0.000000 2.848489 1.625695 2.515787 0.000000 2.848413 1.625746 2.516098 2.515908 0.000000 1.868160 2.660806 1.436288 2.907007 3.036287 0.000000 1.868277 2.660813 3.036257 1.436292 2.906736 2.704712 0.000000 1.868232 2.660900 2.906954 3.036482 1.436314 2.704350 2.704588 0.000000 2.448737 3.292049 2.053001 3.181139 3.976086 1.095950 2.927133 3.686506 0.000000 2.438140 3.430391 2.043662 3.944796 3.538482 1.095476 3.701759 3.041338 1.760568 0.000000 2.448811 3.291800 3.975844 2.053038 3.180481 3.686643 1.095856 2.926715 3.991212 4.606420 0.000000 2.438124 3.430651 3.538639 2.043727 3.944703 3.041950 1.095567 3.701665 2.855240 4.058501 1.760643 0.000000 2.448858 3.291789 3.180768 3.976019 2.053037 2.926418 3.686613 1.095868 3.990628 2.854233 3.990880 4.606441 0.000000 2.438238 3.430791 3.944899 3.539063 2.043665 3.701512 3.041946 1.095527 4.606459 4.057888 2.854980 4.058461 1.760505 0.000000 2.2798510 1.5939657 1.5939511 -9.96847 -9.96846 -9.96845 -6.42035 -6.35061 -4.63755 -4.63754 -4.62858 -4.56691 -4.56691 -4.56180 -1.03486 -0.96120 -0.96116 -0.74405 -0.64789 -0.64786 -0.61695 -0.48924 -0.48923 -0.48248 -0.44098 -0.44095 -0.41205 -0.39603 -0.36931 -0.36929 -0.31320 -0.31318 -0.27667 -0.25080 -0.25079 -0.24918 -0.23016 -0.01940 -0.01939 0.02143 0.02145 0.03541 0.07964 0.10269 0.10270 0.11470 0.13893 0.14953 0.14955 0.18388 0.18390 0.19486 0.24874 0.24875 0.28291 0.29945 0.30487 0.30489 0.33826 0.33828 0.37892 0.40934 0.44140 0.44143 0.47920 0.47936 0.47938 0.51452 0.62832 0.64677 0.64679 0.74334 0.80820 0.80824 0.84245 0.88362 0.91140 0.91146 0.95401 0.95406 0.96599 1.05969 1.05975 1.06256 1.13786 1.15836 1.15841 1.56007 1.56009 1.79958 4.63890 4.67167 4.67173 4.68817 4.71704 4.71706 6.19411 6.42012 22.48133 22.51682 22.51683 41.45985 41.45989 41.60025 166.54619 166.83150 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 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 -76.44257 -76.36880 -18.78763 -18.78760 -18.78760 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0.00020 0.00002 -0.00003 0.00009 0.00016 0.00141 -0.00119 0.00372 0.00295 0.00057 -0.00105 0.00101 0.00073 0.00119 0.00023 -0.00055 -0.00467 0.01157 0.01057 -0.00254 -0.00845 0.00453 -0.00393 -0.00610 -0.01562 0.03779 -0.01302 0.04901 0.01357 -0.09249 0.07925 0.04787 0.11124 -0.01859 0.02933 -0.12125 -0.00599 0.05449 -0.07019 -0.03348 -0.08974 0.05442 0.02624 0.25627 0.70532 0.92723 -0.30197 -0.39396 0.01637 0.23765 0.87823 -0.94306 -0.28196 0.95007 -0.68738 -0.44764 -0.35136 -0.25842 -0.88228 -0.37738 -0.62148 -1.15925 0.18125 -0.11634 -0.10516 0.19317 -1.13231 0.00616 0.04455 -1.46903 -0.52695 -0.31716 -0.49774 0.61761 0.66111 0.22124 -0.81466 -1.16119 -1.06054 -0.06391 -0.77520 0.40479 -0.10831 1.08843 -0.28628 0.21729 -2.60989 -1.10602 -1.72101 -0.18529 -0.42795 -0.04362 -0.00855 -0.14004 0.06034 0.02661 -0.06068 0.02669 -0.20020 0.00325 -0.12061 0.10964 -0.09961 0.00367 -0.02519 0.01182 -0.03898 0.00145 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74246 1.22693 0.95868 1.02272 1.00449 0.80765 1.83664 1.82737 1.82737 0.16360 0.16691 0.16691 0.64477 0.52277 0.52276 0.63602 0.18132 0.18130 0.74268 1.22662 0.96172 1.02030 1.13165 0.52095 1.83878 1.82238 1.82238 0.16262 0.16987 0.16987 0.67770 0.43243 0.43240 0.50001 0.10036 0.10032 1.13228 0.85944 0.93340 0.92492 1.00349 1.29609 1.17269 0.28019 0.51844 0.39639 1.13228 0.85944 0.93340 0.92494 1.00349 1.17012 1.29861 0.28028 0.39471 0.52004 1.13228 0.85944 0.93340 0.92497 1.00338 1.23701 1.23179 0.28009 0.45917 0.45576 1.17428 0.81429 0.72416 0.74054 0.70997 0.98923 0.94453 0.09056 0.25476 0.15539 1.17428 0.81429 0.72419 0.74047 0.70997 0.95335 0.98037 0.09053 0.18077 0.22929 1.17428 0.81429 0.72417 0.74052 0.70994 0.95801 0.97577 0.09052 0.17966 0.23051 0.51371 0.21980 0.51404 0.21291 0.51374 0.21976 0.51401 0.21303 0.51374 0.21976 0.51402 0.21297 3.6617 -0.0007 -0.0009 3.6617 -66.3206 -61.0297 -61.0317 0.0015 0.0012 -0.0016 -3.5266 1.7642 1.7623 0.0015 0.0012 -0.0016 -22.8216 4.1129 3.1596 7.8038 0.0157 0.0045 7.8022 -4.1240 -3.1651 -0.0010 -630.6846 -343.9865 -343.9914 0.0670 0.0203 -6.4058 -0.0029 -3.7866 0.0002 -152.5803 -152.5684 -114.6684 0.0077 3.8018 6.4562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.977822 AuxInfo=1/0/N:6,7,8,3,4,5,1,2/E:(1,2,3)(4,5,6)/rA:14PPOOOCCCHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s1s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 3.275156 0.000000 2.876573 1.780538 0.000000 2.876811 1.780715 2.702448 0.000000 2.876373 1.780895 2.702544 2.701809 0.000000 1.933057 2.799018 1.484349 2.878618 3.297585 0.000000 1.932431 2.798105 3.296538 1.484034 2.876419 2.852174 0.000000 1.932876 2.798560 2.877346 3.297221 1.484148 2.851977 2.851491 0.000000 2.504631 3.231833 2.125094 2.835294 4.072024 1.105666 2.903678 3.780821 0.000000 2.530202 3.674878 2.073580 3.972754 3.991438 1.100754 3.858926 3.308294 1.805356 0.000000 2.504118 3.231167 4.071257 2.124892 2.832856 3.781062 1.105677 2.902813 3.976850 4.732718 0.000000 2.528851 3.674477 3.990685 2.073555 3.970739 3.308558 1.100812 3.858021 3.006938 4.275846 1.805048 0.000000 2.504978 3.231171 2.833854 4.071812 2.125205 2.903209 3.780445 1.105692 3.976375 3.006300 3.976052 4.732041 0.000000 2.529478 3.674914 3.971598 3.991314 2.073454 3.858537 3.308132 1.100774 4.732435 4.275192 3.006252 4.274933 1.805096 0.000000 2.0316367 1.4959111 1.4955878 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= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2346 NPrTT= 11210 LenC2= 2251 LenP2D= 7705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.95D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1025.22352903603 -1025.21821744381 0.005311592217 -1025.44267794649 -0.224460502671 -1025.44637543141 -0.003697484924 -1025.45120120196 -0.004825770553 -1025.45137900302 -0.000177801056 -1025.45139359588 -0.000014592859 -1025.45138388138 0.000009714501 -1025.45138397246 -0.000000091085 -1025.45138393579 0.000000036676 -1025.45138404898 -0.000000113194 -1025.45138405006 -0.000000001084 -1025.45138405014 -0.000000000078 -1025.45138405015 -0.000000000007 -1025.45138405015 -0.000000000005 -1025.45138405 15 1.023257014749e+03 -3.646594317271e+03 9.887450463745e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18313372. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44062239e+00 -2.62697463e-04 -3.64001467e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 8 8 8 6 6 6 1 1 1 1 1 1 0.006482517 -0.000197341 0.000201883 -0.136080708 0.000104832 0.000117137 0.017484361 0.019681075 -0.054156334 0.017456253 -0.056664053 0.009962625 0.017500130 0.036920483 0.044044184 0.021540718 0.006271832 -0.035632158 0.021497484 -0.033802076 0.012212246 0.021539186 0.027605633 0.023237999 0.002383068 -0.005170260 -0.004224147 0.001806206 0.004624926 -0.003772727 0.002388913 -0.001084420 0.006641739 0.001802437 -0.005525918 -0.002079438 0.002392976 0.006289707 -0.002393357 0.001806461 0.000945581 0.005840349 0.136080708 0.028855340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1025.49569970935 -1025.49604215501 -0.000342445660 -1025.49603447153 0.000007683487 -1025.49604879757 -0.000014326039 -1025.49604902937 -0.000000231802 -1025.49615138924 -0.000102359874 -1025.49615165040 -0.000000261160 -1025.49615154045 0.000000109949 -1025.49615168505 -0.000000144594 -1025.49615168758 -0.000000002531 -1025.49615168804 -0.000000000464 -1025.49615168805 -0.000000000009 -1025.49615168806 -0.000000000006 -1025.49615169 13 1.021902289001e+03 -3.593930811420e+03 9.636365518066e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18312289. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 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 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 -76.457544 -76.362069 -18.791398 -18.791357 -18.791338 -9.969436 -9.969358 -9.969348 -6.426762 -6.340674 -4.644453 -4.644449 -4.637770 -4.557438 -4.557437 -4.551820 -0.970215 -0.920579 -0.920534 -0.705620 -0.626094 -0.626042 -0.590519 -0.477795 -0.460272 -0.460255 -0.418438 -0.418372 -0.410631 -0.370337 -0.356420 -0.356365 -0.295984 -0.295929 -0.294942 -0.259486 -0.242550 -0.242516 -0.217832 -0.044141 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2S 13 H 1S 2S 14 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74248 1.22691 0.95905 1.02316 0.99910 0.83034 1.83651 1.82619 1.82619 0.16424 0.16737 0.16737 0.63453 0.50678 0.50670 0.66145 0.20946 0.20961 0.74285 1.22634 0.96570 1.01691 1.15442 0.67811 1.83349 1.82035 1.82035 0.16466 0.16954 0.16955 0.59661 0.41164 0.41156 0.45397 0.13902 0.13896 1.13251 0.85929 0.94798 0.94279 0.99874 1.22154 1.15285 0.30773 0.49623 0.44489 1.13251 0.85929 0.94801 0.94278 0.99867 1.10987 1.26461 0.30757 0.42841 0.51259 1.13251 0.85929 0.94801 0.94278 0.99863 1.23039 1.14405 0.30754 0.48701 0.45415 1.17444 0.81426 0.73029 0.74920 0.70196 0.96349 0.91251 0.09670 0.25061 0.17146 1.17444 0.81426 0.73024 0.74920 0.70219 0.93194 0.94431 0.09669 0.21369 0.20846 1.17444 0.81426 0.73026 0.74918 0.70211 0.91878 0.95728 0.09671 0.16892 0.25323 0.50836 0.22594 0.51060 0.21503 0.50834 0.22588 0.51059 0.21505 0.50834 0.22597 0.51061 0.21504 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P P O O O C C C H H H H H H 0.502559 1.085963 -0.504554 -0.504314 -0.504364 -0.564930 -0.565414 -0.565180 0.265701 0.274364 0.265778 0.274353 0.265688 0.274350 0.00000 9.38856878e-01 6.10456266e-04 -1.37296704e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3863 0.0016 -0.0035 2.3863 -64.3532 -61.4315 -61.4317 0.0007 -0.0003 0.0001 -1.9478 0.9739 0.9738 0.0007 -0.0003 0.0001 -32.1789 5.0224 -1.4123 8.7498 0.0323 0.0019 8.7499 -4.9896 1.3741 -0.0035 -643.5127 -377.1215 -377.2378 0.0654 0.0216 -12.3485 0.0320 -0.1191 0.0145 -158.9790 -158.9740 -125.7255 0.0161 0.1415 12.3708 0 -1025.4961517 7.139E-9 7.061E-5 -1.448107,0.7241077,0.7239993,0.0005158,-0.0002312,0.0000859 C01 [X(C3H6O3P2)] 0.9388569 0.0006105 -0.001373 @ 0.000142186 0.000005179 0.000002046 0.000050782 0.000016051 0.000014276 0.000121287 0.000010134 -0.000013050 0.000095941 -0.000024805 -0.000066177 0.000088970 -0.000000726 -0.000000451 -0.000215000 -0.000002634 -0.000035012 -0.000201560 -0.000036320 0.000037696 -0.000218054 0.000029494 0.000013984 0.000046421 0.000006886 0.000006367 0.000036499 0.000009314 0.000044212 0.000027763 0.000013584 -0.000000730 -0.000006242 0.000021638 -0.000010818 0.000024391 -0.000008622 0.000010755 0.000006617 -0.000039174 -0.000003098 145.977822 AuxInfo=1/0/N:6,7,8,3,4,5,1,2/E:(1,2,3)(4,5,6)/rA:14PPOOOCCCHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s1s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000138298 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H6O3P2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 145.977822 0 1 AuxInfo=1/0/N:6,7,8,3,4,5,1,2/E:(1,2,3)(4,5,6)/rA:14PPOOOCCCHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s1s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21048.inp" -scrdir="/scratch/" chk=000138298-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 31 31 16 16 16 12 12 12 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 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 (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| 0.000268 0.000102 0.003634 0.001403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.175204e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 582.8958167932 108 240 108 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.977822 AuxInfo=1/0/N:6,7,8,3,4,5,1,2/E:(1,2,3)(4,5,6)/rA:14PPOOOCCCHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s1s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 3.275156 0.000000 2.876573 1.780538 0.000000 2.876811 1.780715 2.702448 0.000000 2.876374 1.780895 2.702544 2.701808 0.000000 1.933058 2.799018 1.484349 2.878618 3.297586 0.000000 1.932431 2.798105 3.296538 1.484035 2.876419 2.852174 0.000000 1.932877 2.798559 2.877346 3.297221 1.484148 2.851978 2.851491 0.000000 2.504631 3.231833 2.125095 2.835294 4.072024 1.105666 2.903677 3.780821 0.000000 2.530202 3.674878 2.073580 3.972755 3.991439 1.100754 3.858926 3.308295 1.805357 0.000000 2.504118 3.231167 4.071257 2.124892 2.832856 3.781062 1.105676 2.902813 3.976849 4.732718 0.000000 2.528851 3.674478 3.990685 2.073555 3.970739 3.308558 1.100812 3.858021 3.006937 4.275846 1.805048 0.000000 2.504978 3.231171 2.833853 4.071812 2.125206 2.903210 3.780445 1.105692 3.976375 3.006300 3.976052 4.732041 0.000000 2.529479 3.674914 3.971599 3.991314 2.073454 3.858538 3.308132 1.100774 4.732436 4.275193 3.006251 4.274933 1.805097 0.000000 C3H6O3P2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.977822 AuxInfo=1/0/N:6,7,8,3,4,5,1,2/E:(1,2,3)(4,5,6)/rA:14PPOOOCCCHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s1s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 2.0316367 1.4959112 1.4955877 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= 2346 NPrTT= 11210 LenC2= 2251 LenP2D= 7705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.95D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1025.24567438666 -1025.16195574927 0.083718637385 -1025.48574674453 -0.323790995252 -1025.48700492142 -0.001258176892 -1025.49591899930 -0.008914077884 -1025.49601311556 -0.000094116255 -1025.49603483434 -0.000021718785 -1025.49603539448 -0.000000560138 -1025.49613714957 -0.000101755089 -1025.49613736783 -0.000000218256 -1025.49613732023 0.000000047600 -1025.49613738783 -0.000000067605 -1025.49613738932 -0.000000001494 -1025.49613739014 -0.000000000821 -1025.49613739017 -0.000000000029 -1025.49613739018 -0.000000000003 -1025.49613739 16 1.021902373882e+03 -3.593930923470e+03 9.636365954049e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18312465. IVT= 55042 IEndB= 55042 NGot= 402653184 MDV= 385272702 LenX= 385272702 LenY= 385260597 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= 5886 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18299094. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.98D-15 2.22D-09 XBig12= 1.30D+02 3.37D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.98D-15 2.22D-09 XBig12= 5.93D+01 1.82D+00. 42 vectors produced by pass 2 Test12= 5.98D-15 2.22D-09 XBig12= 4.15D-01 1.31D-01. 42 vectors produced by pass 3 Test12= 5.98D-15 2.22D-09 XBig12= 7.01D-04 4.22D-03. 33 vectors produced by pass 4 Test12= 5.98D-15 2.22D-09 XBig12= 2.60D-07 6.78D-05. 7 vectors produced by pass 5 Test12= 5.98D-15 2.22D-09 XBig12= 3.18D-11 8.28D-07. 1 vectors produced by pass 6 Test12= 5.98D-15 2.22D-09 XBig12= 2.63D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 209 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.132 0.002 77.597 0.000 -0.001 77.582 149.691 -0.001 159.578 0.005 -0.009 159.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT257.100S 2017-07-12T16:22:59.000+02:00 -76.45754 -76.36207 -18.79140 -18.79136 -18.79133 -9.96943 -9.96936 -9.96934 -6.42676 -6.34067 -4.64445 -4.64445 -4.63777 -4.55743 -4.55743 -4.55182 -0.97022 -0.92058 -0.92053 -0.70562 -0.62609 -0.62604 -0.59052 -0.47779 -0.46027 -0.46026 -0.41844 -0.41837 -0.41063 -0.37034 -0.35643 -0.35636 -0.29598 -0.29593 -0.29494 -0.25948 -0.24255 -0.24251 -0.21783 -0.04414 -0.04413 -0.01418 -0.00904 -0.00902 0.06782 0.09122 0.09277 0.09291 0.10366 0.14913 0.14916 0.17524 0.17528 0.18016 0.25866 0.25868 0.26760 0.29580 0.30890 0.30896 0.32462 0.32466 0.34978 0.40505 0.40643 0.40648 0.45135 0.48228 0.48230 0.52404 0.60958 0.65680 0.65691 0.77640 0.77779 0.77797 0.86297 0.86308 0.86436 0.90231 0.95295 0.95960 0.95965 1.05139 1.06656 1.06670 1.14301 1.14311 1.14885 1.49285 1.49300 1.79476 4.61907 4.61917 4.62652 4.69042 4.72288 4.72298 6.20090 6.42237 22.48126 22.50342 22.50355 41.42157 41.42166 41.57517 166.54290 166.82119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P P O O O C C C H H H H H H 0.502685 1.085991 -0.504561 -0.504330 -0.504356 -0.564894 -0.565488 -0.565287 0.265684 0.274357 0.265785 0.274343 0.265699 0.274372 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 P P O O O C C C 0.502685 1.085991 -0.504561 -0.504330 -0.504356 -0.024853 -0.025360 -0.025216 0.00000 9.38843172e-01 1.34275456e-03 1.48374456e-04 8.11318611e+01 1.97609657e-03 7.75965029e+01 3.73477399e-04 -8.21481962e-04 7.75815834e+01 -0.0028 -0.0025 -0.0018 5.7581 19.8530 25.6170 138.4071 209.4812 211.7947 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 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 138.3835 209.4773 211.7877 276.5753 277.0301 380.5036 381.2329 392.5540 530.2802 549.3355 551.5128 611.8019 652.3129 653.9431 663.1246 809.3021 852.4374 853.0427 910.4056 910.6324 962.0625 1178.5392 1192.0857 1193.1922 1278.3450 1279.3594 1302.8035 1415.1708 1415.8560 1423.5367 3012.3451 3014.0194 3014.1331 3106.2403 3107.0427 3107.6470 2.9679 2.1742 2.1696 9.6516 9.5786 7.8115 7.8385 16.3875 9.3122 11.8327 11.8501 8.1746 5.9001 5.9099 4.4344 1.5331 3.7676 3.6873 2.1952 2.2081 11.0933 1.0813 1.0541 1.0541 1.1757 1.1757 1.1614 1.0723 1.0724 1.0708 1.0601 1.0592 1.0593 1.1045 1.1047 1.1048 0.0335 0.0562 0.0573 0.4350 0.4331 0.6664 0.6712 1.4879 1.5428 2.1038 2.1236 1.8028 1.4792 1.4891 1.1489 0.5916 1.6130 1.5809 1.0720 1.0789 6.0495 0.8849 0.8826 0.8842 1.1320 1.1338 1.1615 1.2652 1.2666 1.2785 5.6680 5.6691 5.6700 6.2790 6.2834 6.2862 7.8701 5.9316 5.8028 13.1537 13.1443 0.7509 0.6876 1.3246 8.2014 59.3324 60.0425 5.9474 22.3990 21.8217 54.8979 28.5294 8.2758 8.0689 12.2035 12.1628 196.6342 0.1171 0.9291 0.9173 0.6102 0.6044 0.0854 4.2065 4.1916 2.8582 11.6394 47.0123 46.8069 4.6159 6.3902 7.0961 15 15 8 8 8 6 6 6 1 1 1 1 1 1 0.02 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.16 0.05 0.16 -0.06 0.04 -0.13 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