Gaussian 09 GINC-KIMIK2068 CBGUSER 000184799 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 134.0245 0 1 AuxInfo=1/0/N:8,9,7,2,4,5,6,1,3/E:(6,7)/CRV:2.3,5.1,6.1,7.1/rA:12OOOO1O1O1NCC3HHH/rB:;s1;;;;s3s5s6;s2;s1s4s8;s8;s8;s2;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18219.inp" -scrdir="/scratch/" chk=000184799.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184799 1 2 3 4 5 6 7 8 9 10 11 12 16 16 16 16 16 16 14 12 12 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 3 4 5 6 8 8 8 3 9 8 12 7 9 7 7 9 10 11 1.3866 1.4166 1.4148 0.9917 1.4575 1.194 1.1954 1.198 1.5253 1.1098 1.1141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 8 1 3 3 5 2 2 2 9 9 10 1 1 4 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 12 7 5 6 6 9 10 11 10 11 11 4 8 8 111.8423 110.6703 109.374 116.3524 109.4375 134.2092 109.714 111.4569 103.7453 109.7064 112.4205 109.6992 123.5737 105.5629 130.8583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 12 12 12 1 1 6 2 2 10 10 11 11 1 1 1 2 2 2 3 3 5 8 8 8 8 8 8 3 9 9 8 8 8 7 7 7 9 9 9 9 9 9 7 4 8 9 10 11 5 6 3 1 4 1 4 1 4 99.3049 -7.4942 171.7649 59.4984 -62.2175 179.8128 -4.7768 174.9343 179.6199 140.4296 -40.3866 -96.8122 82.3716 25.5393 -155.2769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 100 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 12 12 12 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= 1830 NPrTT= 9789 LenC2= 1714 LenP2D= 6340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 5.62D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00557 0.01108 0.01474 0.03541 0.04045 0.04341 0.06472 0.07450 0.10536 0.11649 0.14340 0.16564 0.21861 0.22768 0.24943 0.25083 0.25362 0.25980 0.29187 0.30900 0.32466 0.33115 0.38371 0.41465 0.43833 0.49833 0.84881 1.04667 1.07047 RFO step: Lambda=-2.92993676D-07. 1 2 0.00082837 0.00000048 0.00000063 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 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 2.79629 2.72351 2.73324 1.87717 3.09982 2.33317 2.35830 2.35796 2.89202 2.10150 2.08130 1.96360 1.91179 1.89605 2.02459 1.90368 2.35492 1.93743 1.96241 1.87602 1.87037 1.92920 1.88837 2.18513 1.88610 2.21176 1.45103 -0.14238 2.97894 0.66140 -1.43366 2.77314 -0.03632 3.10393 3.13980 2.78758 -0.37468 -1.34661 1.77431 0.70747 -2.45480 0.00033 -0.00002 0.00004 0.00000 -0.00016 -0.00008 -0.00014 -0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00088 0.00043 0.00014 0.00000 -0.00102 -0.00027 -0.00006 0.00005 -0.00017 -0.00002 0.00000 -0.00037 -0.00007 -0.00018 0.00015 0.00013 -0.00028 0.00002 -0.00019 -0.00016 0.00021 0.00012 0.00001 -0.00004 -0.00024 0.00027 0.00102 0.00029 -0.00028 -0.00063 -0.00078 -0.00057 -0.00105 -0.00122 -0.00023 0.00024 -0.00035 0.00014 -0.00045 0.00034 -0.00025 0.00035 -0.00019 0.00007 0.00003 -0.00038 0.00002 -0.00008 -0.00002 0.00011 -0.00002 0.00002 0.00004 0.00021 0.00017 0.00012 -0.00017 0.00005 -0.00001 0.00010 0.00011 -0.00004 -0.00016 0.00000 0.00013 -0.00008 -0.00005 -0.00050 -0.00042 -0.00010 -0.00075 -0.00076 -0.00088 0.00038 0.00060 0.00030 0.00096 0.00130 0.00105 0.00138 0.00094 0.00127 0.00123 0.00024 0.00021 0.00003 -0.00140 -0.00025 -0.00014 0.00003 -0.00006 -0.00004 0.00003 -0.00033 0.00015 0.00000 0.00027 -0.00004 -0.00023 0.00001 -0.00010 -0.00005 0.00017 -0.00004 0.00001 0.00010 -0.00032 0.00022 0.00052 -0.00013 -0.00038 -0.00138 -0.00154 -0.00146 -0.00068 -0.00062 0.00008 0.00120 0.00094 0.00120 0.00094 0.00128 0.00102 2.79752 2.72375 2.73345 1.87720 3.09842 2.33291 2.35816 2.35799 2.89197 2.10146 2.08133 1.96327 1.91194 1.89605 2.02486 1.90364 2.35468 1.93743 1.96231 1.87598 1.87054 1.92916 1.88838 2.18523 1.88578 2.21198 1.45155 -0.14251 2.97856 0.66002 -1.43520 2.77169 -0.03700 3.10331 3.13988 2.78878 -0.37374 -1.34542 1.77525 0.70875 -2.45377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000333 0.000065 0.002000 0.000828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.509290e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 3 4 5 6 8 8 8 3 9 8 12 7 9 7 7 9 10 11 1.4797 1.4412 1.4464 0.9934 1.6404 1.2347 1.248 1.2478 1.5304 1.1121 1.1014 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 3 8 1 3 3 5 2 2 2 9 9 10 1 1 4 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 12 7 5 6 6 9 10 11 10 11 11 4 8 8 112.5061 109.5374 108.6359 116.0003 109.073 134.9267 111.0064 112.4379 107.4882 107.1642 110.5349 108.1957 125.1988 108.0653 126.7244 -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 9 3 3 12 12 12 1 1 6 2 2 10 10 11 1 1 1 2 2 2 3 3 5 8 8 8 8 8 3 9 9 8 8 8 7 7 7 9 9 9 9 9 7 4 8 9 10 11 5 6 3 1 4 1 4 1 83.1378 -8.1578 170.6806 37.8957 -82.1427 158.8894 -2.0811 177.8422 179.8976 159.7165 -21.4677 -77.1553 101.6605 40.5348 -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 0 134.0245 AuxInfo=1/0/N:8,9,7,2,4,5,6,1,3/E:(6,7)/CRV:2.3,5.1,6.1,7.1/rA:12OOOO1O1O1NCC3HHH/rB:;s1;;;;s3s5s6;s2;s1s4s8;s8;s8;s2;/rC:;;;;;;;;;;;; 0.000000 3.480746 0.000000 1.386574 4.647600 0.000000 2.302881 2.916470 2.613416 0.000000 2.461552 4.722666 2.258384 3.426617 0.000000 3.360918 6.311568 2.172945 4.104848 2.204854 0.000000 2.321169 5.195203 1.457530 3.290195 1.195431 1.197985 0.000000 2.343676 1.414843 3.611437 2.476856 4.162927 5.525345 4.422002 0.000000 1.416648 2.405028 2.321879 1.193982 3.142943 4.168596 3.154478 1.525275 0.000000 2.913565 2.093383 4.088582 2.973591 5.066104 6.164223 5.141970 1.109819 2.167896 0.000000 2.411850 1.998048 3.795048 3.320525 4.044920 5.619436 4.460698 1.114145 2.205464 1.818411 0.000000 3.907402 0.991708 4.901693 2.715149 5.138762 6.525430 5.493850 1.993950 2.601150 2.397309 2.856560 0.000000 4.3374004 0.8505527 0.8283114 -18.79625 -14.29214 -10.07402 -9.99731 -1.25912 -1.14746 -1.08947 -1.05088 -0.98050 -0.91726 -0.72005 -0.65247 -0.57213 -0.55882 -0.54238 -0.51801 -0.49924 -0.48946 -0.46483 -0.44245 -0.41670 -0.40474 -0.35647 -0.33228 -0.32117 -0.31907 -0.31289 -0.29986 -0.29006 -0.25600 -0.13342 -0.09279 -0.07476 -0.02526 0.01809 0.07715 0.09443 0.12008 0.13951 0.15603 0.16727 0.21348 0.24980 0.28604 0.28866 0.30236 0.33456 0.34404 0.39345 0.41952 0.45218 0.47739 0.53200 0.53877 0.54826 0.56716 0.58014 0.58706 0.61233 0.62063 0.66235 0.69677 0.70691 0.73150 0.73565 0.76522 0.79205 0.81272 0.82355 0.85243 0.86358 0.91113 0.96269 1.00235 1.07187 1.17601 1.46051 1.56557 1.59422 1.62619 1.67748 1.72429 22.30729 22.51542 31.06385 41.35033 41.40953 41.43763 41.44759 41.46907 41.52202 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 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 -18.90726 -18.89691 -18.86248 -18.85921 -18.82246 -18.79625 -14.29214 -10.07402 -9.99731 -1.25912 -1.14746 -1.08947 -1.05088 -0.98050 -0.91726 -0.72005 -0.65247 -0.57213 -0.55882 -0.54238 -0.51801 -0.49924 -0.48946 -0.46483 -0.44245 -0.41670 -0.40474 -0.35647 -0.33228 -0.32117 -0.31907 -0.31289 -0.29986 -0.29006 -0.25600 -0.13342 -0.09279 -0.07476 -0.02526 0.01809 0.07715 0.09443 0.12008 0.13951 0.15603 0.16727 0.21348 0.24980 0.28604 0.28866 0.30236 0.33456 0.34404 0.39345 0.41952 0.45218 0.47739 0.53200 0.53877 0.54826 0.56716 0.58014 0.58706 0.61233 0.62063 0.66235 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13271 0.85876 0.99130 0.90589 0.88655 1.14438 1.30223 0.13053 0.34768 0.44171 1.13232 0.85951 0.94816 0.89404 1.20050 1.08779 1.16597 0.41458 0.30364 0.40442 1.13291 0.85848 1.01106 0.92879 0.93815 1.26005 1.06566 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AuxInfo=1/0/N:8,9,7,2,4,5,6,1,3/E:(6,7)/CRV:2.3,5.1,6.1,7.1/rA:12OOOO1O1O1NCC3HHH/rB:;s1;;;;s3s5s6;s2;s1s4s8;s8;s8;s2;/rC:;;;;;;;;;;;; 0.000000 3.660631 0.000000 1.479733 4.869209 0.000000 2.377574 2.843191 2.747874 0.000000 2.675415 4.906636 2.458241 3.214299 0.000000 3.607853 6.550593 2.363344 4.111609 2.305151 0.000000 2.536072 5.411313 1.640354 3.219772 1.247958 1.247781 0.000000 2.405650 1.446367 3.751328 2.475121 4.227548 5.708005 4.554974 0.000000 1.441218 2.453783 2.428862 1.234660 3.096094 4.277882 3.197691 1.530394 0.000000 2.770269 2.134597 4.049856 3.045823 5.044471 6.234961 5.162671 1.112067 2.140863 0.000000 2.525854 2.064565 3.987518 3.266610 4.153196 5.863170 4.646753 1.101376 2.176610 1.792942 0.000000 3.887883 0.993356 4.877257 2.442757 5.004191 6.438781 5.397649 2.009901 2.494469 2.554045 2.874869 0.000000 4.1176375 0.8044785 0.7779248 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= 94 94 94 94 94 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1830 NPrTT= 9789 LenC2= 1708 LenP2D= 6255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 5.64D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 93 93 93 93 93 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -582.860461043103 -581.870861046612 0.989599996491 -582.485071210274 -0.614210163661 -583.163088143793 -0.678016933520 -583.191008702987 -0.027920559194 -583.201218201773 -0.010209498786 -583.223259445084 -0.022041243312 -583.226880462854 -0.003621017770 -583.227187968935 -0.000307506081 -583.227221467166 -0.000033498231 -583.227223142021 -0.000001674854 -583.227238517988 -0.000015375967 -583.227238569474 -0.000000051486 -583.227238605551 -0.000000036077 -583.227238624260 -0.000000018709 -583.227238636413 -0.000000012153 -583.227238637037 -0.000000000624 -583.227238637175 -0.000000000137 -583.227238637175 0.000000000000 -583.227238637173 0.000000000002 -583.227238637 20 5.821482926046e+02 -2.321101933124e+03 6.818837272121e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808224. IVT= 47374 IEndB= 47374 NGot= 402653184 MDV= 391764315 LenX= 391764315 LenY= 391754658 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.02138253e-01 3.32067382e-01 6.29835593e-01 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 8 8 8 7 6 6 1 1 1 -0.035083378 0.044280080 -0.000024636 -0.020776662 -0.012415267 -0.018092386 0.018329475 -0.023166888 0.066279983 -0.003522224 -0.064000873 -0.007644484 -0.034530816 0.035073021 -0.083010342 0.080736576 -0.041199323 0.015251692 -0.003932651 -0.001931309 0.008385000 0.002329710 0.013164455 0.001875048 -0.012329830 0.056622863 0.006471870 0.004798936 0.001395941 0.003618660 0.004201789 -0.008057601 0.008573216 -0.000220924 0.000234900 -0.001683621 0.083010342 0.031255170 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -583.258853739280 -583.258874758286 -0.000021019006 -583.258866808010 0.000007950276 -583.258875695403 -0.000008887392 -583.258875782205 -0.000000086802 -583.258876020265 -0.000000238061 -583.258876026332 -0.000000006067 -583.258876029794 -0.000000003462 -583.258876029980 -0.000000000186 -583.258876030006 -0.000000000026 -583.258876030010 -0.000000000004 -583.258876030 11 5.810713875727e+02 -2.287949295040e+03 6.662230848023e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808224. IVT= 47374 IEndB= 47374 NGot= 402653184 MDV= 391764315 LenX= 391764315 LenY= 391754658 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= 4656 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 -18.901144 -18.898870 -18.884700 -18.883004 -18.822688 -18.795072 -14.283856 -10.077241 -9.999728 -1.202012 -1.091426 -1.059700 -1.020674 -0.965901 -0.884902 -0.704485 -0.636851 -0.571885 -0.534654 -0.533095 -0.510112 -0.496604 -0.478903 -0.461587 -0.440060 -0.405789 -0.400040 -0.356413 -0.339201 -0.323273 -0.318685 -0.309694 -0.303203 -0.284210 -0.255023 -0.162865 -0.142406 -0.109701 -0.088797 0.020763 0.057968 0.072990 0.095007 0.119750 0.144853 0.165282 0.216310 0.229601 0.253334 0.282235 0.297782 0.321855 0.345511 0.388458 0.425420 0.428808 0.457967 0.515221 0.526018 0.545711 0.564187 0.572073 0.574583 0.604875 0.636145 0.660256 0.680952 0.689761 0.720559 0.753701 0.760987 0.792526 0.814024 0.843001 0.850745 0.870372 0.906548 0.971225 1.006469 1.052408 1.164287 1.485906 1.519381 1.552421 1.595114 1.632957 1.694716 22.299410 22.513928 31.058317 41.336838 41.367005 41.405713 41.435539 41.461382 41.479086 29.117454 29.115795 29.115802 29.115935 29.116830 29.118864 22.049659 15.956109 15.958207 2.605854 2.603679 2.866986 2.767120 2.596426 2.928216 1.895865 2.673141 2.589534 1.987686 1.909327 2.618615 2.182702 1.558003 2.024658 1.944390 2.188899 2.016930 2.404612 2.534083 2.441443 2.504282 2.636417 2.630369 2.464449 2.297353 2.996497 3.530664 3.210712 2.774746 1.709997 2.947596 3.767754 1.332247 2.073144 1.380458 1.709219 1.807310 2.554477 1.886867 2.068458 1.883596 2.082707 2.147266 2.311022 2.244594 2.753635 3.078896 2.701575 2.481206 2.568985 2.531667 2.394505 2.366514 2.544477 2.456382 2.565675 2.457211 2.594960 2.379821 2.555159 2.549562 2.700080 2.952674 2.931768 2.617795 2.665632 2.939711 2.623491 3.079715 2.642043 3.063267 4.957831 5.088087 4.804446 4.983021 5.056680 5.295970 57.410682 57.383824 80.087284 105.854549 105.845198 105.846636 105.851286 105.844092 105.837827 5.810713875727D+02 PT452.500S 2017-10-11T11:12:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O O N C C H H H -0.141744 -0.410937 -0.058195 -0.143698 -0.092391 -0.104359 0.220157 -0.390824 0.255942 0.235979 0.267646 0.362424 0.00000 -18.79507 -14.28386 -10.07724 -9.99973 -1.20201 -1.09143 -1.05970 -1.02067 -0.96590 -0.88490 -0.70449 -0.63685 -0.57189 -0.53465 -0.53310 -0.51011 -0.49660 -0.47890 -0.46159 -0.44006 -0.40579 -0.40004 -0.35641 -0.33920 -0.32327 -0.31869 -0.30969 -0.30320 -0.28421 -0.25502 -0.16287 -0.14241 -0.10970 -0.08880 0.02076 0.05797 0.07299 0.09501 0.11975 0.14485 0.16528 0.21631 0.22960 0.25333 0.28224 0.29778 0.32185 0.34551 0.38846 0.42542 0.42881 0.45797 0.51522 0.52602 0.54571 0.56419 0.57207 0.57458 0.60488 0.63614 0.66026 0.68095 0.68976 0.72056 0.75370 0.76099 0.79253 0.81402 0.84300 0.85074 0.87037 0.90655 0.97122 1.00647 1.05241 1.16429 1.48591 1.51938 1.55242 1.59511 1.63296 1.69472 22.29941 22.51393 31.05832 41.33684 41.36700 41.40571 41.43554 41.46138 41.47909 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 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 -18.90114 -18.89887 -18.88470 -18.88300 -18.82269 -18.79507 -14.28386 -10.07724 -9.99973 -1.20201 -1.09143 -1.05970 -1.02067 -0.96590 -0.88490 -0.70449 -0.63685 -0.57189 -0.53465 -0.53310 -0.51011 -0.49660 -0.47890 -0.46159 -0.44006 -0.40579 -0.40004 -0.35641 -0.33920 -0.32327 -0.31869 -0.30969 -0.30320 -0.28421 -0.25502 -0.16287 -0.14241 -0.10970 -0.08880 0.02076 0.05797 0.07299 0.09501 0.11975 0.14485 0.16528 0.21631 0.22960 0.25333 0.28224 0.29778 0.32185 0.34551 0.38846 0.42542 0.42881 0.45797 0.51522 0.52602 0.54571 0.56419 0.57207 0.57458 0.60488 0.63614 0.66026 0.68095 0.68976 0.72056 0.75370 0.76099 0.79253 0.81402 0.84300 0.85074 0.87037 0.90655 0.97122 1.00647 1.05241 1.16429 1.48591 1.51938 1.55242 1.59511 1.63296 1.69472 22.29941 22.51393 31.05832 41.33684 41.36700 41.40571 41.43554 41.46138 41.47909 0.00063 0.58052 0.00004 0.00006 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.01175 -0.09679 0.00923 0.03613 -0.00302 0.07778 0.02867 -0.00889 0.02244 -0.02108 -0.01184 -0.00065 0.03428 -0.00315 -0.01068 0.02501 -0.01760 0.01504 0.00024 -0.00162 -0.01532 0.00022 0.01860 0.00694 -0.00265 0.00691 -0.00257 -0.01982 -0.03425 0.01880 -0.00221 0.03815 -0.01047 0.00883 0.01119 -0.01442 0.00412 0.01833 0.00056 0.00499 0.01368 -0.00312 0.01405 0.01006 0.00007 0.00703 0.00008 0.00114 0.01296 0.00205 0.00820 -0.01153 0.00565 -0.00051 0.00248 0.00268 -0.00778 0.00783 0.01202 0.00096 -0.00798 -0.01043 -0.00322 0.01101 0.00286 -0.00946 0.00852 -0.00394 0.00088 0.00370 -0.00565 0.00653 -0.08472 0.00793 -0.01479 -0.00791 0.11955 -0.03478 0.00007 -0.00212 -0.00079 -0.33091 0.64341 -1.40206 0.57880 0.39378 -0.12601 0.00049 0.45934 0.00004 0.00006 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.01557 -0.12840 0.01232 0.04805 -0.00399 0.10381 0.03840 -0.01206 0.03014 -0.02842 -0.01590 -0.00098 0.04590 -0.00439 -0.01437 0.03365 -0.02377 0.02036 0.00021 -0.00212 -0.02052 0.00031 0.02491 0.00909 -0.00382 0.00907 -0.00344 -0.02689 -0.04623 0.02552 -0.00288 0.05161 -0.01413 0.01227 0.01520 -0.01898 0.00611 0.02428 0.00070 0.00651 0.01910 -0.00296 0.01896 0.01234 0.00047 0.01034 -0.00012 0.00063 0.01652 0.00339 0.01079 -0.01604 0.00975 -0.00137 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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 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13283 0.85870 0.99720 0.92048 0.88553 1.12100 1.26923 0.17351 0.36033 0.43533 1.13236 0.85949 0.95015 0.90124 1.17786 1.03713 1.22185 0.43684 0.25764 0.44608 1.13315 0.85836 1.02859 0.93914 0.91241 1.24251 0.99716 0.23695 0.39267 0.33103 1.13258 0.85908 0.98525 0.84809 1.28363 1.05869 1.02282 0.43338 0.20930 0.35479 1.13282 0.85870 1.00714 0.90452 1.19235 1.08396 1.00075 0.34203 0.33447 0.23280 1.13283 0.85868 1.00834 0.91191 0.94057 1.03368 1.29812 0.21433 0.30614 0.38729 1.15991 0.83054 0.94764 0.47097 0.94661 0.95308 0.94256 0.13319 0.21566 0.16006 1.17434 0.81428 0.74679 0.62730 0.78749 0.92658 0.90379 0.09220 0.13927 0.14830 1.17474 0.81393 0.82699 0.22864 0.84118 0.85738 0.71894 0.06542 0.06377 0.14785 0.50499 0.25143 0.50638 0.22659 0.47791 0.15749 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O O N C C H H H -0.154143 -0.420632 -0.071989 -0.187625 -0.089533 -0.091880 0.239782 -0.360352 0.261151 0.243585 0.267036 0.364600 0.00000 -4.06061201e-01 3.25509486e-01 4.46386845e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0321 0.8274 1.1346 1.7427 -53.1390 -50.3889 -51.8444 2.7283 -5.8322 1.5036 -1.3482 1.4019 -0.0536 2.7283 -5.8322 1.5036 29.2530 -3.7435 1.8942 0.7864 -11.7809 12.2555 3.2226 -5.4435 -2.1654 -4.7800 -1437.7246 -170.6563 -187.6029 164.6211 -30.1533 62.3670 -12.4614 12.9906 -8.5693 -229.4583 -250.9128 -60.2722 16.9399 6.3663 24.6896 0 -583.258876 4.55E-9 1.045E-4 -1.0023819,1.0422595,-0.0398776,2.028435,-4.3361002,1.1178872 C01 [X(C2H3N1O6)] -0.4060612 0.3255095 0.4463868 @ -0.000312127 0.000199380 -0.000043535 -0.000027277 -0.000020271 -0.000014202 0.000357186 -0.000212382 -0.000078752 -0.000016953 0.000076747 0.000021541 0.000073042 -0.000054985 0.000104013 -0.000027383 0.000024602 0.000007502 -0.000128398 0.000067162 0.000035155 0.000008124 0.000030062 0.000056430 0.000070184 -0.000109083 -0.000050680 -0.000002898 0.000008654 -0.000008933 0.000003595 -0.000005971 -0.000007438 0.000002904 -0.000003915 -0.000021101 134.0245 AuxInfo=1/0/N:8,9,7,2,4,5,6,1,3/E:(6,7)/CRV:2.3,5.1,6.1,7.1/rA:12OOOO1O1O1NCC3HHH/rB:;s1;;;;s3s5s6;s2;s1s4s8;s8;s8;s2;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000184799 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C2H3NO6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.0245 0 1 AuxInfo=1/0/N:8,9,7,2,4,5,6,1,3/E:(6,7)/CRV:2.3,5.1,6.1,7.1/rA:12OOOO1O1O1NCC3HHH/rB:;s1;;;;s3s5s6;s2;s1s4s8;s8;s8;s2;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18795.inp" -scrdir="/scratch/" chk=000184799-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 000184799 1 2 3 4 5 6 7 8 9 10 11 12 16 16 16 16 16 16 14 12 12 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 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 (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| 0.000429 0.000115 0.010610 0.004204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.212325e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 457.3959262717 96 228 96 35 35 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 134.0245 AuxInfo=1/0/N:8,9,7,2,4,5,6,1,3/E:(6,7)/CRV:2.3,5.1,6.1,7.1/rA:12OOOO1O1O1NCC3HHH/rB:;s1;;;;s3s5s6;s2;s1s4s8;s8;s8;s2;/rC:;;;;;;;;;;;; 0.000000 3.660631 0.000000 1.479732 4.869209 0.000000 2.377574 2.843190 2.747874 0.000000 2.675415 4.906637 2.458241 3.214300 0.000000 3.607854 6.550593 2.363344 4.111610 2.305151 0.000000 2.536073 5.411314 1.640354 3.219773 1.247957 1.247781 0.000000 2.405650 1.446368 3.751328 2.475121 4.227549 5.708006 4.554974 0.000000 1.441218 2.453783 2.428863 1.234660 3.096094 4.277882 3.197692 1.530394 0.000000 2.770268 2.134597 4.049855 3.045823 5.044470 6.234961 5.162671 1.112066 2.140863 0.000000 2.525854 2.064565 3.987518 3.266610 4.153196 5.863171 4.646754 1.101376 2.176610 1.792942 0.000000 3.887883 0.993356 4.877257 2.442757 5.004191 6.438782 5.397649 2.009901 2.494468 2.554044 2.874868 0.000000 C2H3NO6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 134.0245 AuxInfo=1/0/N:8,9,7,2,4,5,6,1,3/E:(6,7)/CRV:2.3,5.1,6.1,7.1/rA:12OOOO1O1O1NCC3HHH/rB:;s1;;;;s3s5s6;s2;s1s4s8;s8;s8;s2;/rC:;;;;;;;;;;;; 4.1176376 0.8044783 0.7779246 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= 1830 NPrTT= 9789 LenC2= 1708 LenP2D= 6255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 5.64D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 93 93 93 93 93 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -582.883316396365 -580.590928918099 2.292387478265 -581.646113885542 -1.055184967443 -580.530694109558 1.115419775984 -583.109657072495 -2.578962962937 -582.951118694561 0.158538377934 -583.213940574435 -0.262821879874 -583.254695113550 -0.040754539115 -583.258501409839 -0.003806296289 -583.258816598919 -0.000315189080 -583.258863674975 -0.000047076056 -583.258872316262 -0.000008641288 -583.258875937048 -0.000003620786 -583.258882389742 -0.000006452693 -583.258882070971 0.000000318770 -583.258882471289 -0.000000400318 -583.258882499282 -0.000000027993 -583.258882512576 -0.000000013294 -583.258882517811 -0.000000005235 -583.258882518770 -0.000000000959 -583.258882518896 -0.000000000126 -583.258882518926 -0.000000000029 -583.258882518924 0.000000000002 -583.258882519 23 5.810713591005e+02 -2.287949188330e+03 6.662230204383e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808380. IVT= 47530 IEndB= 47530 NGot= 402653184 MDV= 391764159 LenX= 391764159 LenY= 391754502 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= 4656 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 402652964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11778282. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.47D-15 2.56D-09 XBig12= 2.13D+02 6.44D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.47D-15 2.56D-09 XBig12= 4.00D+02 7.36D+00. 36 vectors produced by pass 2 Test12= 5.47D-15 2.56D-09 XBig12= 4.22D+00 3.67D-01. 36 vectors produced by pass 3 Test12= 5.47D-15 2.56D-09 XBig12= 4.74D-03 1.30D-02. 33 vectors produced by pass 4 Test12= 5.47D-15 2.56D-09 XBig12= 2.47D-06 2.03D-04. 9 vectors produced by pass 5 Test12= 5.47D-15 2.56D-09 XBig12= 1.49D-10 1.42D-06. 3 vectors produced by pass 6 Test12= 5.47D-15 2.56D-09 XBig12= 4.53D-14 2.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 189 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.446 -2.774 47.009 5.847 0.317 43.277 184.289 -2.973 120.796 36.624 10.153 104.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT175.400S 2017-10-11T11:13:08.000+02:00 -18.90114 -18.89887 -18.88470 -18.88301 -18.82269 -18.79507 -14.28385 -10.07724 -9.99973 -1.20201 -1.09143 -1.05970 -1.02067 -0.96590 -0.88490 -0.70449 -0.63685 -0.57189 -0.53465 -0.53310 -0.51011 -0.49660 -0.47890 -0.46159 -0.44006 -0.40579 -0.40004 -0.35641 -0.33920 -0.32327 -0.31869 -0.30969 -0.30320 -0.28421 -0.25503 -0.16287 -0.14241 -0.10970 -0.08880 0.02076 0.05797 0.07299 0.09501 0.11975 0.14486 0.16528 0.21632 0.22961 0.25332 0.28222 0.29778 0.32187 0.34551 0.38846 0.42542 0.42882 0.45797 0.51523 0.52603 0.54571 0.56418 0.57207 0.57459 0.60489 0.63615 0.66027 0.68095 0.68977 0.72055 0.75371 0.76099 0.79253 0.81402 0.84301 0.85075 0.87039 0.90653 0.97123 1.00648 1.05240 1.16428 1.48590 1.51936 1.55242 1.59510 1.63297 1.69471 22.29941 22.51392 31.05831 41.33684 41.36701 41.40572 41.43554 41.46138 41.47908 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O O N C C H H H -0.154153 -0.420625 -0.071998 -0.187622 -0.089568 -0.091867 0.239819 -0.360380 0.261159 0.243590 0.267040 0.364604 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O O O O N C C -0.154153 -0.056020 -0.071998 -0.187622 -0.089568 -0.091867 0.239819 0.150250 0.261159 0.00000 -4.56026239e-01 5.06977466e-01 -7.14352928e-02 9.14458197e+01 -2.77414520e+00 4.70089839e+01 5.84747768e+00 3.17477908e-01 4.32770746e+01 -6.5100 0.0006 0.0010 0.0010 3.9753 7.2934 54.1590 63.9045 76.9695 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 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 54.1504 63.9040 76.9679 95.0901 191.9952 263.9292 279.3343 307.2756 335.6472 444.1453 511.1190 576.9987 597.3440 660.5146 712.3686 816.9613 837.6947 956.8080 1009.3808 1034.3549 1182.6088 1193.4041 1284.8259 1373.8569 1446.5537 1602.2099 1707.6815 2955.4534 3093.5859 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