Gaussian 09 GINC-KIMIK2123 CBGUSER 000075795 EM64L-G09RevD.01 9-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 106.98206099999999 0 1 AuxInfo=1/0/N:6,4,2,3,5,1/E:(3,4)/CRV:5.1,6.4/rA:11P4OOOO1CHHHHH/rB:s1;s1;;s1;s1s4;s6;s6;s2;s3;s4;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22861.inp" -scrdir="/scratch/" chk=000075795.chk nprocshared=8 mem=31GB #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 000075795 1 2 3 4 5 6 7 8 9 10 11 31 16 16 16 16 12 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 1 2 3 4 4 6 6 2 3 5 6 9 10 6 11 7 8 1.6164 1.6163 1.4996 1.7765 0.9809 0.9809 1.4164 0.9723 1.0932 1.0932 estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 6 1 1 1 4 4 7 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 3 5 6 5 6 6 9 10 11 4 7 8 7 8 8 103.2445 115.1948 103.7021 115.0188 103.1997 114.8821 118.9494 118.9544 107.0879 105.3448 111.2959 111.8352 109.2297 109.4042 109.6156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 6 2 5 6 2 2 2 3 3 3 5 5 5 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 10 10 10 4 7 8 4 7 8 4 7 8 1 7 8 74.6406 -51.5788 -177.9713 -74.6129 51.719 177.6198 68.2983 -173.4383 -50.4584 175.7199 -66.0166 56.9633 -58.2916 59.9718 -177.0483 179.754 60.1117 -59.8766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 100 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 11 11 11 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= 1275 NPrTT= 6245 LenC2= 1244 LenP2D= 4492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 5.94D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00229 0.00528 0.00897 0.05727 0.06408 0.06751 0.09160 0.10301 0.11653 0.12707 0.14273 0.14768 0.16176 0.17678 0.19280 0.24674 0.27596 0.34731 0.35062 0.37070 0.41762 0.48881 0.51302 0.51772 0.52853 0.70568 RFO step: Lambda=-4.03408368D-07. 1 2 3 0.00209943 0.00000204 0.00000000 0.00000241 0.00000142 0.00000142 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.30265 3.28233 3.01241 3.58986 1.86944 1.87279 2.71520 1.87821 2.07744 2.09094 1.84509 1.98492 1.65387 1.98706 1.72202 2.21439 2.02334 2.00215 1.90187 1.94570 1.89190 1.82731 1.88144 1.99362 1.92187 1.74761 -0.44501 -2.78332 -1.81465 0.37665 2.76730 0.70962 2.77774 -1.45447 2.57216 -1.64290 0.40807 -1.46432 0.60381 2.65478 -0.92348 -2.99785 1.14346 -0.00001 0.00014 0.00014 0.00012 -0.00003 0.00004 -0.00036 0.00005 -0.00003 0.00012 -0.00001 -0.00002 0.00006 0.00002 0.00001 -0.00005 0.00001 0.00003 -0.00010 0.00004 -0.00001 0.00003 -0.00004 0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00004 0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00004 0.00000 -0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00005 -0.00002 -0.00048 0.00007 0.00008 0.00006 -0.00003 -0.00025 -0.00010 -0.00001 0.00006 0.00027 -0.00027 -0.00007 0.00032 0.00019 -0.00039 -0.00038 0.00054 0.00022 -0.00022 0.00004 0.00013 0.00017 -0.00005 -0.00007 -0.00031 -0.00074 -0.00009 0.00119 0.00127 0.00115 0.00279 0.00289 0.00290 0.00308 0.00318 0.00319 0.00346 0.00356 0.00356 -0.00160 -0.00162 -0.00162 -0.00007 0.00049 0.00019 0.00032 -0.00003 0.00006 -0.00070 0.00008 -0.00004 0.00026 0.00018 -0.00014 0.00018 -0.00017 0.00004 0.00000 0.00024 -0.00016 -0.00029 0.00038 -0.00046 0.00011 -0.00017 0.00042 -0.00033 -0.00334 -0.00317 -0.00322 -0.00097 -0.00113 -0.00121 -0.00006 -0.00033 -0.00087 0.00016 -0.00011 -0.00065 -0.00004 -0.00031 -0.00085 0.00072 0.00116 0.00143 -0.00009 0.00001 0.00026 0.00040 0.00004 0.00003 -0.00095 -0.00001 -0.00005 0.00032 0.00045 -0.00040 0.00012 0.00015 0.00024 -0.00038 -0.00015 0.00038 -0.00008 0.00016 -0.00041 0.00024 -0.00001 0.00037 -0.00040 -0.00365 -0.00391 -0.00331 0.00022 0.00014 -0.00006 0.00273 0.00256 0.00202 0.00324 0.00307 0.00253 0.00342 0.00325 0.00271 -0.00088 -0.00046 -0.00019 3.30256 3.28234 3.01266 3.59025 1.86948 1.87283 2.71424 1.87820 2.07739 2.09126 1.84553 1.98452 1.65399 1.98721 1.72225 2.21401 2.02320 2.00253 1.90179 1.94586 1.89149 1.82755 1.88144 1.99399 1.92147 1.74395 -0.44892 -2.78663 -1.81443 0.37679 2.76723 0.71235 2.78030 -1.45245 2.57540 -1.63983 0.41061 -1.46090 0.60705 2.65749 -0.92436 -2.99832 1.14328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000357 0.000074 0.005166 0.002099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.279481e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 1 2 3 4 4 6 6 2 3 5 6 9 10 6 11 7 8 1.7477 1.7369 1.5941 1.8997 0.9893 0.991 1.4368 0.9939 1.0993 1.1065 -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 = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 2 3 3 5 1 1 6 1 1 1 4 4 7 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 3 5 6 5 6 6 9 10 11 4 7 8 7 8 8 105.7157 113.7278 94.7599 113.85 98.6642 126.8753 115.9291 114.7148 108.9692 111.4803 108.3981 104.6972 107.7988 114.2257 110.1153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 3 5 6 2 5 6 2 2 2 3 3 3 5 5 5 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 9 9 9 10 10 10 4 7 8 4 7 8 4 7 8 1 7 100.1304 -25.497 -159.4727 -103.9717 21.5805 158.5544 40.658 159.1527 -83.335 147.374 -94.1314 23.3809 -83.8991 34.5955 152.1078 -52.9116 -171.7643 -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 0 106.98206099999999 AuxInfo=1/0/N:6,4,2,3,5,1/E:(3,4)/CRV:5.1,6.4/rA:11P4OOOO1CHHHHH/rB:s1;s1;;s1;s1s4;s6;s6;s2;s3;s4;/rC:;;;;;;;;;;; 0.000000 1.616392 0.000000 1.616271 2.534195 0.000000 2.548269 3.027784 3.870472 0.000000 1.499613 2.631599 2.628931 3.082862 0.000000 1.776488 2.670018 2.660739 1.416363 2.765241 0.000000 2.400362 3.635524 2.945411 2.054552 3.060483 1.093227 0.000000 2.407433 2.837440 2.877215 2.056715 3.681972 1.093225 1.786819 0.000000 2.260489 0.980906 2.924978 3.923819 2.929334 3.603704 4.511676 3.793681 0.000000 2.260388 2.924765 0.980852 4.719042 2.926694 3.595555 3.871172 3.828803 2.996118 0.000000 3.420747 3.885463 4.582524 0.972336 3.985822 1.939293 2.285952 2.287024 4.812352 5.489772 0.000000 4.2201484 2.3201418 2.3001948 -9.96609 -6.47630 -4.69288 -4.69231 -4.68950 -1.02053 -0.97305 -0.96123 -0.90105 -0.69411 -0.58999 -0.54233 -0.49258 -0.44384 -0.43075 -0.39587 -0.34956 -0.34536 -0.31230 -0.29251 -0.28845 -0.24162 -0.23846 -0.23435 -0.00813 -0.00642 0.04029 0.07923 0.08916 0.10612 0.10721 0.13485 0.15257 0.19552 0.27079 0.29436 0.33676 0.39231 0.44258 0.47337 0.48329 0.58461 0.59946 0.61472 0.62658 0.68381 0.69839 0.74088 0.75793 0.76096 0.79927 0.83140 0.85048 0.88018 0.92123 0.92862 1.04623 1.04991 1.10586 1.39171 1.46544 1.62901 1.72120 4.63664 4.67219 4.70669 6.17776 22.50090 41.41275 41.45844 41.47725 41.55708 166.54149 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 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 -76.49675 -18.79678 -18.79212 -18.77978 -18.72126 -9.96609 -6.47630 -4.69288 -4.69231 -4.68950 -1.02053 -0.97305 -0.96123 -0.90105 -0.69411 -0.58999 -0.54233 -0.49258 -0.44384 -0.43075 -0.39587 -0.34956 -0.34536 -0.31230 -0.29251 -0.28845 -0.24162 -0.23846 -0.23435 -0.00813 -0.00642 0.04029 0.07923 0.08916 0.10612 0.10721 0.13485 0.15257 0.19552 0.27079 0.29436 0.33676 0.39231 0.44258 0.47337 0.48329 0.58461 0.59946 0.61472 0.62658 0.68381 0.69839 0.74088 0.75793 0.76096 0.79927 0.83140 0.85048 0.88018 0.92123 0.92862 1.04623 1.04991 1.10586 1.39171 1.46544 1.62901 1.72120 4.63664 4.67219 4.70669 6.17776 22.50090 41.41275 41.45844 41.47725 41.55708 166.54149 0.39763 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11314 -0.00008 0.00067 -0.00034 0.01580 -0.00017 0.00062 0.01011 0.01280 0.01393 -0.00062 -0.00219 -0.00578 0.00005 0.01271 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0.00010 0.00019 0.00031 0.00006 -0.00005 -0.00001 0.07755 -0.03652 -0.09344 -0.04302 -0.07689 -0.14361 -0.16937 0.04797 -0.06397 -0.02414 0.09498 0.05386 -0.06981 0.00212 -0.02782 0.01922 0.00438 -0.01171 -0.00579 0.04646 0.14247 0.10036 -0.12837 -0.01132 -0.04075 -0.05727 0.00658 0.00041 0.01429 -0.06226 -0.02401 -0.04981 -0.08761 0.10221 0.05801 -0.05938 -0.08401 0.14145 0.09064 -0.05365 0.03420 0.50570 0.14325 -0.03725 -0.28113 0.00781 0.32945 0.70899 0.25518 0.50242 -0.43373 -0.34778 0.57250 -0.12494 0.28532 -0.24536 -0.04984 0.29746 -0.00523 0.00218 0.00953 -0.02517 -0.00931 -0.00923 -0.00549 -0.00889 -0.01497 -0.00437 0.00008 0.00061 -0.00038 0.00012 -0.00014 0.00062 0.00130 -0.00100 0.00053 -0.00195 0.00798 -0.01065 -0.01570 -0.00719 -0.03425 -0.05895 -0.07701 0.01562 -0.04093 -0.03199 0.05094 0.03095 -0.01927 -0.01692 -0.01415 0.02606 -0.01469 -0.00792 0.01610 0.51516 0.76546 0.62606 -0.78238 0.48371 -0.16762 -0.76682 -0.19830 -0.43960 -0.06265 -0.05628 -0.03006 0.08645 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0.00086 -0.00028 0.00061 0.00254 -0.00032 0.00009 0.00150 0.00427 0.00443 -0.00024 -0.00190 -0.04781 0.04219 0.02859 0.09672 -0.06070 -0.05101 0.03835 0.00508 0.01663 0.05099 -0.04724 0.04156 -0.00078 -0.04473 0.01441 0.26596 -0.50559 0.67470 -0.30613 0.58571 0.40424 1.09541 0.22364 -0.39162 -0.09038 -0.74109 0.00013 -0.62588 -0.15212 0.09637 -0.36198 -0.18713 -0.06583 0.12271 -0.02209 -0.01048 0.00631 -0.45894 -0.22951 -0.13568 0.01449 -0.33043 0.66113 -1.08075 1.63262 0.86504 0.08129 0.00174 -0.12410 0.03487 0.18846 -0.09940 0.18339 -0.33799 0.06181 -0.09944 -0.10278 -0.17244 -0.02515 -0.02653 -0.02222 0.03244 0.03125 -0.03426 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74219 1.22741 0.95203 1.02894 1.05901 0.08934 1.83320 1.83469 1.82914 0.16437 0.16411 0.16636 0.60796 0.61599 0.54819 0.36160 0.15873 0.28302 1.13217 0.85967 0.92306 0.94017 1.17120 1.27410 1.06585 0.44866 0.53522 0.33141 1.13217 0.85969 0.92128 0.93708 1.01284 1.22803 1.27270 0.27588 0.51558 0.54194 1.13230 0.85952 0.94465 0.89995 0.96313 1.22810 1.27110 0.18973 0.45646 0.47897 1.13256 0.85916 0.95571 0.99280 1.18824 1.01900 1.17995 0.47999 0.32627 0.47450 1.17414 0.81431 0.73609 0.71801 0.83362 0.93120 0.94725 0.10910 0.16366 0.18099 0.51225 0.22730 0.51265 0.23398 0.46873 0.13110 0.46762 0.12852 0.49462 0.13776 -0.8017 3.4862 -0.0225 3.5773 -26.9959 -51.3083 -41.1910 3.2484 -8.0606 -2.6184 12.8358 -11.4766 -1.3593 3.2484 -8.0606 -2.6184 4.8271 9.3519 7.4701 11.1779 9.8616 -1.1003 -3.8269 -4.7629 3.6828 -0.5237 -223.9202 -202.4179 -154.2230 4.9358 -8.8253 -5.0538 0.4994 -20.8311 -2.7494 -101.7166 -82.1180 -65.0660 -1.8340 -1.0793 2.3416 0 0 0 0 0 0 0 0 0 0 0 106.98206099999999 AuxInfo=1/0/N:6,4,2,3,5,1/E:(3,4)/CRV:5.1,6.4/rA:11P4OOOO1CHHHHH/rB:s1;s1;;s1;s1s4;s6;s6;s2;s3;s4;/rC:;;;;;;;;;;; 0.000000 1.747685 0.000000 1.736932 2.777734 0.000000 2.769868 2.810179 3.978149 0.000000 1.594096 2.799581 2.792346 3.806818 0.000000 1.899671 2.685916 2.760400 1.436819 3.127981 0.000000 2.477001 3.638307 3.253653 2.058796 3.284031 1.099333 0.000000 2.428912 3.025514 2.585312 2.143232 3.876171 1.106478 1.808171 0.000000 2.354787 0.989266 3.337175 3.648632 2.922226 3.604969 4.482641 3.999385 0.000000 2.332061 3.355747 0.991040 4.866395 2.883024 3.664123 4.045748 3.565494 3.679160 0.000000 2.834421 2.257351 4.006859 0.993906 3.979263 1.995172 2.884341 2.452945 3.052512 4.877670 0.000000 3.8024978 2.1188533 2.0139839 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= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1275 NPrTT= 6245 LenC2= 1240 LenP2D= 4429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 7.37D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -682.352520017381 -682.188957033634 0.163562983747 -682.531019200787 -0.342062167153 -682.641653169787 -0.110633969000 -682.723664084392 -0.082010914605 -682.727884694637 -0.004220610246 -682.728405767471 -0.000521072834 -682.728436342406 -0.000030574935 -682.728439812121 -0.000003469714 -682.728440212141 -0.000000400020 -682.728480165023 -0.000039952882 -682.728480199544 -0.000000034521 -682.728480176865 0.000000022679 -682.728480233902 -0.000000057037 -682.728480235392 -0.000000001490 -682.728480235524 -0.000000000132 -682.728480235527 -0.000000000003 -682.728480235524 0.000000000003 -682.728480236 18 6.812930372267e+02 -2.320589823492e+03 6.048319034018e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684353. IVT= 37916 IEndB= 37916 NGot= 4160749568 MDV= 4155963832 LenX= 4155963832 LenY= 4155957307 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.15413613e-01 1.37158228e+00 -8.83270477e-03 1 2 3 4 5 6 7 8 9 10 11 15 8 8 8 8 6 1 1 1 1 1 0.028498205 0.014848763 -0.008438039 -0.000229550 0.020420066 0.061236483 -0.042579232 0.041957492 -0.029928818 0.015778203 -0.021066069 0.018112162 -0.013479994 -0.094437493 -0.017653084 0.016980155 0.026874047 -0.011377283 -0.010556682 0.002075744 -0.010854918 -0.008501000 0.011133491 -0.001673738 0.001162524 -0.003031455 0.005414083 -0.003898869 0.000349037 -0.004446240 0.016826241 0.000876378 -0.000390608 0.094437493 0.025880885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -682.772369440520 -682.772399797681 -0.000030357161 -682.772392255589 0.000007542093 -682.772401355013 -0.000009099424 -682.772401823978 -0.000000468965 -682.772401835009 -0.000000011031 -682.772401837286 -0.000000002277 -682.772401837438 -0.000000000152 -682.772401837452 -0.000000000014 -682.772401837446 0.000000000006 -682.772401837 10 6.803283054815e+02 -2.284429134210e+03 5.872767865728e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684353. IVT= 37916 IEndB= 37916 NGot= 4160749568 MDV= 4155963832 LenX= 4155963832 LenY= 4155957307 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 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 -76.505440 -18.808089 -18.806147 -18.790824 -18.758997 -9.986620 -6.476914 -4.694149 -4.693667 -4.690759 -0.983832 -0.962015 -0.945574 -0.888631 -0.682780 -0.589230 -0.507866 -0.480826 -0.447979 -0.414164 -0.407290 -0.359746 -0.339872 -0.314469 -0.306932 -0.289585 -0.267255 -0.251119 -0.237133 -0.054569 -0.023094 -0.000246 0.048303 0.057180 0.070162 0.079054 0.120885 0.130423 0.182751 0.247340 0.278006 0.318339 0.383959 0.418803 0.430447 0.472924 0.560651 0.569516 0.614623 0.620161 0.656006 0.678331 0.720871 0.749337 0.776505 0.803701 0.806942 0.840357 0.848375 0.892866 0.952520 0.989075 1.032190 1.098284 1.308101 1.420637 1.537376 1.640717 4.587102 4.607454 4.676778 6.113134 22.474975 41.362626 41.424060 41.441241 41.485811 166.459569 106.132897 29.118734 29.118276 29.118843 29.119389 15.957207 15.605861 14.673070 14.670881 14.674480 2.506155 2.604152 2.752021 2.866366 1.844251 2.021157 1.979230 1.751849 1.655840 1.635830 2.104577 2.196238 2.279739 2.218372 2.260216 2.354376 2.244735 2.349728 2.349684 2.998403 2.296692 2.272429 1.979728 1.583470 1.994713 2.015714 1.442552 1.954866 1.790963 1.218164 1.247614 2.286407 2.660015 2.483562 2.640938 2.535273 2.676004 2.726115 2.506711 2.589837 2.561837 2.414248 2.673248 2.729289 2.903496 3.022902 2.695025 2.905024 2.927329 2.885196 2.674493 2.522508 2.732255 2.600593 4.793258 4.976305 4.883044 4.912121 11.465139 11.478430 11.512586 25.401151 57.394132 105.859283 105.853817 105.852607 105.849371 431.288234 6.803283054815D+02 PT859.700S Fri Jun 9 09:00:30 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 P O O O O C H H H H H 1.333711 -0.681534 -0.697187 -0.423912 -0.608167 -0.608383 0.260446 0.253372 0.400171 0.403860 0.367624 0.00000 -9.98662 -6.47691 -4.69415 -4.69367 -4.69076 -0.98383 -0.96202 -0.94557 -0.88863 -0.68278 -0.58923 -0.50787 -0.48083 -0.44798 -0.41416 -0.40729 -0.35975 -0.33987 -0.31447 -0.30693 -0.28959 -0.26726 -0.25112 -0.23713 -0.05457 -0.02309 -0.00025 0.04830 0.05718 0.07016 0.07905 0.12088 0.13042 0.18275 0.24734 0.27801 0.31834 0.38396 0.41880 0.43045 0.47292 0.56065 0.56952 0.61462 0.62016 0.65601 0.67833 0.72087 0.74934 0.77650 0.80370 0.80694 0.84036 0.84837 0.89287 0.95252 0.98908 1.03219 1.09828 1.30810 1.42064 1.53738 1.64072 4.58710 4.60745 4.67678 6.11313 22.47497 41.36263 41.42406 41.44124 41.48581 166.45957 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 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 -76.50544 -18.80809 -18.80615 -18.79082 -18.75900 -9.98662 -6.47691 -4.69415 -4.69367 -4.69076 -0.98383 -0.96202 -0.94557 -0.88863 -0.68278 -0.58923 -0.50787 -0.48083 -0.44798 -0.41416 -0.40729 -0.35975 -0.33987 -0.31447 -0.30693 -0.28959 -0.26726 -0.25112 -0.23713 -0.05457 -0.02309 -0.00025 0.04830 0.05718 0.07016 0.07905 0.12088 0.13042 0.18275 0.24734 0.27801 0.31834 0.38396 0.41880 0.43045 0.47292 0.56065 0.56952 0.61462 0.62016 0.65601 0.67833 0.72087 0.74934 0.77650 0.80370 0.80694 0.84036 0.84837 0.89287 0.95252 0.98908 1.03219 1.09828 1.30810 1.42064 1.53738 1.64072 4.58710 4.60745 4.67678 6.11313 22.47497 41.36263 41.42406 41.44124 41.48581 166.45957 0.39764 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11319 0.00005 0.00054 -0.00042 0.01270 -0.00388 0.00022 0.00951 0.01327 0.01643 0.00017 -0.00404 -0.00940 -0.00186 0.01044 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74233 1.22721 0.95468 1.02713 1.06513 0.26323 1.83149 1.82996 1.82726 0.16472 0.16504 0.16683 0.58356 0.56370 0.51761 0.34161 0.15073 0.33025 1.13235 0.85958 0.93246 0.95057 1.21265 1.22838 0.99801 0.54093 0.52910 0.33145 1.13239 0.85950 0.93846 0.95196 1.01297 1.14439 1.27297 0.29843 0.50285 0.56663 1.13236 0.85950 0.94898 0.90102 1.10153 1.31443 1.02258 0.39023 0.50648 0.23840 1.13276 0.85903 0.96916 1.00277 1.15345 0.96849 1.18050 0.48376 0.35792 0.50297 1.17434 0.81430 0.73286 0.74688 0.75801 0.96122 0.90239 0.08496 0.21055 0.16099 0.50775 0.21639 0.50507 0.22600 0.46734 0.13225 0.46914 0.13755 0.47317 0.14404 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 P O O O O C H H H H H 1.247527 -0.715482 -0.680547 -0.415483 -0.610812 -0.546499 0.275862 0.268927 0.400411 0.393305 0.382792 0.00000 -5.31773672e-01 7.64132148e-01 4.58543493e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3516 1.9422 1.1655 2.6377 -42.3807 -51.3194 -36.2515 -1.0641 -0.8553 -2.7516 0.9365 -8.0022 7.0657 -1.0641 -0.8553 -2.7516 -32.2357 2.3646 18.5303 13.9603 7.6184 7.6888 2.4834 -7.5665 5.7198 2.9976 -418.7170 -225.0797 -152.8106 -41.2163 29.0670 -24.9032 5.1930 -19.6799 -0.9017 -115.7995 -88.6695 -69.1961 2.3401 -4.9282 -3.4429 0 -682.7724018 3.922E-9 1.123E-4 0.6962902,-5.9494671,5.2531768,-0.7911062,-0.6358652,-2.045731 C01 [X(C1H5O4P1)] -0.5317737 0.7641321 0.4585435 @ 0.000053760 0.000044124 0.000094350 -0.000028156 -0.000060377 0.000016347 -0.000056046 0.000087438 -0.000049841 -0.000177762 0.000010471 -0.000319859 -0.000020842 -0.000145617 -0.000013294 0.000333222 -0.000124752 0.000271411 0.000003128 0.000014454 0.000032497 0.000007782 0.000116872 -0.000061897 -0.000006585 0.000036808 -0.000012385 -0.000046194 0.000009775 0.000005683 -0.000062307 0.000010803 0.000036988 106.98206099999999 AuxInfo=1/0/N:6,4,2,3,5,1/E:(3,4)/CRV:5.1,6.4/rA:11P4OOOO1CHHHHH/rB:s1;s1;;s1;s1s4;s6;s6;s2;s3;s4;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000075795 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(CH5O4P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.98206099999999 0 1 AuxInfo=1/0/N:6,4,2,3,5,1/E:(3,4)/CRV:5.1,6.4/rA:11P4OOOO1CHHHHH/rB:s1;s1;;s1;s1s4;s6;s6;s2;s3;s4;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18236.inp" -scrdir="/scratch/" chk=000075795-Freq.chk nprocshared=8 mem=31GB #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 000075795 1 2 3 4 5 6 7 8 9 10 11 31 16 16 16 16 12 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 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 (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| 0.000321 0.000116 0.015142 0.004883 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.305111e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 334.0516648865 78 176 78 29 29 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 106.98206099999999 AuxInfo=1/0/N:6,4,2,3,5,1/E:(3,4)/CRV:5.1,6.4/rA:11P4OOOO1CHHHHH/rB:s1;s1;;s1;s1s4;s6;s6;s2;s3;s4;/rC:;;;;;;;;;;; 0.000000 1.747685 0.000000 1.736932 2.777734 0.000000 2.769868 2.810179 3.978149 0.000000 1.594096 2.799581 2.792345 3.806817 0.000000 1.899671 2.685916 2.760400 1.436819 3.127980 0.000000 2.477001 3.638307 3.253653 2.058795 3.284031 1.099333 0.000000 2.428912 3.025514 2.585312 2.143232 3.876170 1.106478 1.808171 0.000000 2.354787 0.989265 3.337174 3.648632 2.922227 3.604969 4.482641 3.999385 0.000000 2.332062 3.355747 0.991040 4.866395 2.883024 3.664123 4.045748 3.565494 3.679160 0.000000 2.834420 2.257350 4.006858 0.993906 3.979262 1.995172 2.884340 2.452944 3.052512 4.877669 0.000000 CH5O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 106.98206099999999 AuxInfo=1/0/N:6,4,2,3,5,1/E:(3,4)/CRV:5.1,6.4/rA:11P4OOOO1CHHHHH/rB:s1;s1;;s1;s1s4;s6;s6;s2;s3;s4;/rC:;;;;;;;;;;; 3.8024983 2.1188533 2.0139843 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= 1275 NPrTT= 6245 LenC2= 1240 LenP2D= 4429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 7.37D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -682.388821371072 -682.072269629263 0.316551741809 -682.376189676100 -0.303920046837 -681.897330626307 0.478859049793 -682.763802662787 -0.866472036480 -682.769151274776 -0.005348611989 -682.772283664789 -0.003132390013 -682.772394243524 -0.000110578735 -682.772414253559 -0.000020010036 -682.772418075570 -0.000003822011 -682.772418669438 -0.000000593867 -682.772421715191 -0.000003045753 -682.772421699368 0.000000015822 -682.772421728271 -0.000000028902 -682.772421789139 -0.000000060868 -682.772421791413 -0.000000002274 -682.772421791434 -0.000000000021 -682.772421791434 0.000000000001 -682.772421791438 -0.000000000005 -682.772421791 19 6.803282432794e+02 -2.284429032868e+03 5.872767029109e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5684481. IVT= 38044 IEndB= 38044 NGot= 4160749568 MDV= 4155963704 LenX= 4155963704 LenY= 4155957179 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= 3081 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 4160749376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5649578. 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.95D-15 2.78D-09 XBig12= 7.50D+01 3.27D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.95D-15 2.78D-09 XBig12= 1.96D+01 8.58D-01. 33 vectors produced by pass 2 Test12= 3.95D-15 2.78D-09 XBig12= 7.82D-02 4.80D-02. 33 vectors produced by pass 3 Test12= 3.95D-15 2.78D-09 XBig12= 6.96D-05 1.04D-03. 23 vectors produced by pass 4 Test12= 3.95D-15 2.78D-09 XBig12= 3.05D-09 8.50D-06. 5 vectors produced by pass 5 Test12= 3.95D-15 2.78D-09 XBig12= 1.98D-13 6.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 160 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 47.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.014 -0.685 46.233 2.887 -0.418 42.482 94.390 -1.952 82.430 16.536 -11.496 88.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT95.700S Fri Jun 9 13:49:21 2017 -76.50544 -18.80809 -18.80615 -18.79083 -18.75900 -9.98662 -6.47692 -4.69415 -4.69367 -4.69076 -0.98383 -0.96202 -0.94558 -0.88863 -0.68278 -0.58923 -0.50787 -0.48083 -0.44798 -0.41417 -0.40729 -0.35975 -0.33987 -0.31447 -0.30693 -0.28959 -0.26726 -0.25112 -0.23713 -0.05457 -0.02310 -0.00024 0.04830 0.05718 0.07017 0.07905 0.12088 0.13043 0.18275 0.24732 0.27801 0.31834 0.38396 0.41876 0.43048 0.47293 0.56064 0.56951 0.61462 0.62016 0.65600 0.67833 0.72086 0.74934 0.77650 0.80370 0.80693 0.84036 0.84837 0.89288 0.95253 0.98910 1.03218 1.09829 1.30811 1.42066 1.53738 1.64073 4.58710 4.60745 4.67678 6.11313 22.47498 41.36262 41.42406 41.44124 41.48581 166.45957 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 P O O O O C H H H H H 1.247488 -0.715477 -0.680544 -0.415471 -0.610808 -0.546508 0.275872 0.268929 0.400412 0.393309 0.382799 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 P O O O O C 1.247488 -0.315065 -0.287235 -0.032672 -0.610808 -0.001707 0.00000 3.93158839e-01 1.48418513e-01 -9.48916702e-01 5.50136223e+01 -6.85088250e-01 4.62334790e+01 2.88655285e+00 -4.18408536e-01 4.24824040e+01 -2.9887 -0.0023 -0.0020 -0.0016 9.2204 18.1101 84.4996 158.2958 191.3527 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 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 84.4522 158.2859 191.3511 209.0384 285.6241 296.8586 345.3680 391.6096 421.7031 492.1872 598.0495 692.3895 726.8904 895.7480 967.8189 980.9937 1012.0383 1079.5251 1181.8717 1301.3228 1366.2387 1434.6724 3007.5619 3126.6358 3527.1045 3594.8903 3616.3595 3.8613 4.2805 2.8614 2.3422 3.8499 4.3129 2.7876 1.2237 4.2883 1.1869 6.6821 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