Gaussian 09 GINC-KIMIK2025 CBGUSER 000061420 EM64L-G09RevD.01 3-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 116.0324 0 1 AuxInfo=1/0/N:7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6,7,8)/CRV:5.1,6.1,7.1,8.1/rA:12O1O1O1O1NNCCHHHH/rB:;;;s1s3;s2s4;s5;s6s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19121.inp" -scrdir="/scratch/" chk=000061420.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 000061420 1 2 3 4 5 6 7 8 9 10 11 12 16 16 16 16 14 14 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 6 7 7 7 8 8 5 6 5 6 7 8 8 9 10 11 12 1.2422 1.2423 1.2423 1.2422 1.4755 1.4755 1.5108 1.0957 1.0959 1.0959 1.0957 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 1 1 3 2 2 4 5 5 5 8 8 9 6 6 6 7 7 11 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 7 7 4 8 8 8 9 10 9 10 10 7 11 12 11 12 12 124.9616 117.6265 117.4043 124.9616 117.6256 117.4053 108.9133 107.7472 107.1954 112.2567 112.4583 108.0444 108.9121 107.2653 107.7126 112.4665 112.2455 108.0153 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 1 1 1 3 3 3 2 2 2 4 4 4 5 5 5 9 9 9 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 8 9 10 7 11 12 7 11 12 6 11 12 6 11 12 6 11 12 -93.2018 28.8062 144.8778 85.847 -152.1449 -36.0733 89.8462 -32.1251 -148.1809 -91.0981 146.9306 30.8748 -176.0734 -57.3109 64.7436 64.6927 -176.5447 -54.4903 -57.4023 61.3603 -176.5853 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 60 100 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= 1596 NPrTT= 8436 LenC2= 1513 LenP2D= 5767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 3.54D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00115 0.00259 0.03880 0.04181 0.04454 0.05211 0.05857 0.06651 0.08657 0.09266 0.11684 0.12885 0.20224 0.23564 0.25079 0.26129 0.28518 0.29892 0.32656 0.33243 0.34345 0.34576 0.36420 0.39056 0.42236 0.63764 0.71292 0.85111 0.86485 RFO step: Lambda=-1.68288638D-08. 1 2 0.00066926 0.00000037 0.00000036 0.00000014 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 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2.42145 2.42702 2.42701 2.42139 2.90669 2.90710 2.86811 2.08523 2.08033 2.08016 2.08537 2.19441 2.01962 2.06899 2.19451 2.06868 2.01981 1.96704 1.84144 1.84104 1.93605 1.96621 1.90540 1.96678 1.84116 1.84102 1.96698 1.93551 1.90570 3.01695 -1.15105 0.86479 -0.14287 1.97232 -2.29503 -0.15205 -2.30510 1.96204 3.00925 0.85620 -1.15985 -1.37068 0.71069 2.85319 2.85211 -1.34971 0.79280 0.71016 2.79152 -1.34916 -0.00002 0.00002 0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 -0.00005 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00005 0.00008 -0.00007 0.00001 -0.00007 0.00003 0.00001 -0.00001 0.00003 -0.00006 -0.00001 -0.00061 -0.00066 -0.00067 -0.00058 -0.00063 -0.00064 -0.00068 -0.00075 -0.00074 -0.00062 -0.00068 -0.00067 0.00010 0.00016 0.00013 0.00008 0.00014 0.00010 0.00022 0.00027 0.00024 -0.00002 0.00001 0.00002 -0.00006 0.00006 0.00011 0.00001 -0.00002 -0.00005 0.00002 -0.00003 0.00007 -0.00003 -0.00005 0.00000 0.00008 -0.00007 -0.00007 -0.00009 -0.00003 -0.00007 0.00019 0.00006 0.00008 -0.00003 0.00004 0.00006 0.00007 -0.00024 -0.00082 -0.00100 -0.00099 -0.00107 -0.00126 -0.00125 0.00038 0.00028 0.00054 -0.00010 -0.00020 0.00006 0.00034 0.00040 0.00018 0.00054 0.00061 0.00039 0.00039 0.00045 0.00023 -0.00002 0.00001 0.00001 -0.00006 0.00000 0.00006 0.00000 0.00001 -0.00006 0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00009 -0.00007 -0.00006 -0.00003 0.00005 -0.00015 0.00019 -0.00001 0.00011 -0.00002 0.00004 0.00009 0.00001 -0.00025 -0.00142 -0.00166 -0.00166 -0.00165 -0.00188 -0.00189 -0.00030 -0.00047 -0.00020 -0.00072 -0.00088 -0.00061 0.00044 0.00056 0.00031 0.00062 0.00074 0.00049 0.00061 0.00073 0.00047 2.42143 2.42703 2.42702 2.42132 2.90669 2.90717 2.86811 2.08524 2.08026 2.08017 2.08535 2.19445 2.01961 2.06896 2.19449 2.06877 2.01974 1.96698 1.84141 1.84109 1.93590 1.96641 1.90539 1.96689 1.84115 1.84106 1.96707 1.93552 1.90545 3.01553 -1.15271 0.86313 -0.14451 1.97043 -2.29692 -0.15235 -2.30557 1.96184 3.00853 0.85531 -1.16047 -1.37024 0.71125 2.85350 2.85274 -1.34896 0.79329 0.71076 2.79225 -1.34868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000013 0.002073 0.000669 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.577752e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 6 7 7 7 8 8 5 6 5 6 7 8 8 9 10 11 12 1.2814 1.2843 1.2843 1.2813 1.5382 1.5384 1.5177 1.1035 1.1009 1.1008 1.1035 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 3 2 2 4 5 5 5 8 8 9 6 6 6 7 7 11 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 7 7 4 8 8 8 9 10 9 10 10 7 11 12 11 12 12 125.7303 115.7158 118.5447 125.7359 118.5265 115.7268 112.7032 105.5067 105.4837 110.9277 112.6557 109.1713 112.6881 105.491 105.4827 112.6998 110.8963 109.1888 -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 1 1 1 3 3 3 2 2 2 4 4 4 5 5 5 9 9 9 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 8 9 10 7 11 12 7 11 12 6 11 12 6 11 12 6 11 172.8587 -65.9501 49.5487 -8.1856 113.0055 -131.4956 -8.7117 -132.0723 112.4165 172.4171 49.0565 -66.4547 -78.5342 40.7193 163.4756 163.4141 -77.3324 45.4239 40.6891 159.9426 -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 0 116.0324 AuxInfo=1/0/N:7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6,7,8)/CRV:5.1,6.1,7.1,8.1/rA:12O1O1O1O1NNCCHHHH/rB:;;;s1s3;s2s4;s5;s6s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;; 0.000000 5.303173 0.000000 2.203353 4.718757 0.000000 4.889653 2.203390 5.265688 0.000000 1.242169 4.376827 1.242285 4.429173 0.000000 4.445342 1.242250 4.348297 1.242245 3.724520 0.000000 2.328084 3.115018 2.325469 3.123383 1.475527 2.429948 0.000000 3.144458 2.328091 3.076896 2.325399 2.430011 1.475470 1.510828 0.000000 2.445044 3.611398 3.164052 3.013740 2.088891 2.747015 1.095734 2.176529 0.000000 3.136116 2.954090 2.463526 3.545360 2.081909 2.692199 1.095926 2.179149 1.773590 0.000000 3.568139 2.450427 2.899004 3.142387 2.691661 2.082745 2.179228 1.095898 3.098643 2.565648 0.000000 3.043598 3.152904 3.567708 2.448897 2.747323 2.088396 2.176391 1.095735 2.518115 3.098514 1.773240 0.000000 5.2621023 1.0385451 0.9153229 -14.24612 -10.00094 -10.00080 -1.18497 -1.18369 -1.01815 -1.01777 -0.83944 -0.75963 -0.60248 -0.59123 -0.53687 -0.52569 -0.50706 -0.50034 -0.49049 -0.47746 -0.45272 -0.41295 -0.39068 -0.30477 -0.30399 -0.29279 -0.28033 -0.26956 -0.26723 -0.15309 -0.13914 0.01664 0.06157 0.06656 0.08298 0.09716 0.11675 0.11740 0.16367 0.17117 0.19747 0.23523 0.25033 0.26449 0.27416 0.31720 0.33341 0.33547 0.41994 0.46443 0.48800 0.48863 0.49693 0.56682 0.56879 0.57421 0.59590 0.61461 0.63247 0.67270 0.68714 0.68993 0.71407 0.73814 0.77015 0.81976 0.82701 0.84258 0.95239 1.03959 1.10964 1.14713 1.18018 1.20756 1.54471 1.62737 1.66615 1.72517 22.40025 22.56077 31.17275 31.23234 41.43184 41.43434 41.50870 41.53278 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 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 -18.83044 -18.83037 -18.83023 -18.83022 -14.24614 -14.24612 -10.00094 -10.00080 -1.18497 -1.18369 -1.01815 -1.01777 -0.83944 -0.75963 -0.60248 -0.59123 -0.53687 -0.52569 -0.50706 -0.50034 -0.49049 -0.47746 -0.45272 -0.41295 -0.39068 -0.30477 -0.30399 -0.29279 -0.28033 -0.26956 -0.26723 -0.15309 -0.13914 0.01664 0.06157 0.06656 0.08298 0.09716 0.11675 0.11740 0.16367 0.17117 0.19747 0.23523 0.25033 0.26449 0.27416 0.31720 0.33341 0.33547 0.41994 0.46443 0.48800 0.48863 0.49693 0.56682 0.56879 0.57421 0.59590 0.61461 0.63247 0.67270 0.68714 0.68993 0.71407 0.73814 0.77015 0.81976 0.82701 0.84258 0.95239 1.03959 1.10964 1.14713 1.18018 1.20756 1.54471 1.62737 1.66615 1.72517 22.40025 22.56077 31.17275 31.23234 41.43184 41.43434 41.50870 41.53278 0.58036 0.00435 -0.00109 0.01254 -0.00001 0.00000 0.00001 -0.00001 -0.04777 0.04556 0.06669 -0.05759 0.02280 0.03035 0.03745 0.02262 0.01952 -0.04094 -0.03471 0.02311 0.01184 -0.03947 -0.02813 -0.00119 -0.00481 0.00021 -0.00051 -0.00054 -0.00039 -0.00250 -0.00218 -0.00084 -0.00083 -0.00242 -0.01452 0.01645 -0.00967 0.00702 0.03195 -0.00753 0.03112 0.01574 -0.00443 0.00365 -0.03683 -0.02748 -0.00175 0.00107 0.00994 -0.00765 0.01559 -0.00935 -0.00709 -0.00822 -0.01177 0.00132 0.00394 0.00090 0.00066 0.00438 -0.00314 -0.00261 -0.00330 -0.00288 0.00151 0.00724 0.00012 -0.00094 0.00042 0.00585 -0.00204 0.00913 0.02764 -0.00474 0.00213 -0.01456 0.07397 -0.07680 -0.07016 0.07783 -0.00177 -0.00345 -0.00819 0.00755 -0.73486 -0.99797 0.83488 -0.87303 0.45919 0.00345 -0.00087 0.00995 0.00004 0.00001 0.00004 -0.00003 -0.06340 0.06049 0.08869 -0.07662 0.03048 0.04061 0.05013 0.03024 0.02608 -0.05472 -0.04646 0.03083 0.01581 -0.05278 -0.03752 -0.00163 -0.00628 0.00036 -0.00063 -0.00066 -0.00048 -0.00326 -0.00285 -0.00109 -0.00114 -0.00317 -0.01981 0.02264 -0.01333 0.00904 0.04241 -0.00948 0.04162 0.02166 -0.00605 0.00342 -0.04969 -0.03753 -0.00236 0.00110 0.01290 -0.01033 0.02159 -0.01251 -0.00960 -0.00961 -0.01407 -0.00064 0.00325 0.00124 0.00156 0.00539 -0.00419 -0.00421 -0.00540 -0.00420 0.00216 0.01118 0.00000 -0.00191 0.00132 0.00891 -0.00395 0.01398 0.04564 -0.00732 0.00373 -0.02441 0.12426 -0.12902 -0.11763 0.13068 0.00036 0.00071 0.00572 -0.00530 0.80042 1.08709 -0.91155 0.95393 0.00886 0.00004 0.00002 -0.00006 -0.00017 -0.00006 -0.00033 0.00031 0.18364 -0.17558 -0.25848 0.22390 -0.09094 -0.12142 -0.14943 -0.08932 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13269 0.85886 0.98909 0.91609 1.23890 1.02218 1.05732 0.36948 0.23752 0.35226 1.13269 0.85886 0.98904 0.91631 1.26717 0.99688 1.05442 0.38623 0.22208 0.35049 1.13269 0.85886 0.98878 0.91655 1.27415 0.98727 1.05757 0.39196 0.21634 0.35135 1.13269 0.85886 0.98894 0.91614 1.24945 1.01150 1.05777 0.37502 0.23120 0.35347 1.15958 0.83066 0.91330 0.51512 1.01827 0.95851 0.98336 0.16327 0.02321 0.28074 1.15958 0.83066 0.91325 0.51525 1.01886 0.95843 0.98290 0.16240 0.02340 0.28177 1.17424 0.81419 0.74844 0.61093 0.75477 1.01810 0.90661 0.01526 0.22282 0.09875 1.17424 0.81419 0.74851 0.61126 0.75498 1.01896 0.90564 0.01524 0.22266 0.09829 0.50743 0.21353 0.50712 0.21267 0.50691 0.21123 0.50749 0.21393 -0.0115 -0.2226 -0.0278 0.2246 -65.3949 -51.6940 -40.1557 0.0670 3.8500 0.0621 -12.9800 0.7209 12.2591 0.0670 3.8500 0.0621 -0.1574 -0.4901 -0.0069 -0.0252 0.9959 -0.1862 0.0283 0.0914 -0.0085 0.3431 -1182.4879 -216.1618 -77.2499 -0.7613 22.0786 0.3545 0.2207 -0.3267 -0.4027 -250.9860 -176.2949 -43.2267 0.1229 1.9630 -0.0352 0 0 0 0 0 0 0 0 0 0 0 0 116.0324 AuxInfo=1/0/N:7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6,7,8)/CRV:5.1,6.1,7.1,8.1/rA:12O1O1O1O1NNCCHHHH/rB:;;;s1s3;s2s4;s5;s6s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;; 0.000000 4.076548 0.000000 2.283303 3.498533 0.000000 5.502013 2.283336 4.066861 0.000000 1.281377 3.262908 1.284318 4.335435 0.000000 4.338680 1.284324 3.258093 1.281343 3.247015 0.000000 2.391292 2.757227 2.429678 3.698674 1.538156 2.543875 0.000000 3.699054 2.429650 2.756959 2.391597 2.543916 1.538373 1.517740 0.000000 2.677867 3.811908 3.054220 4.538585 2.119218 3.486697 1.103457 2.171995 0.000000 2.563551 2.446376 3.156916 3.957803 2.117054 2.699428 1.100861 2.191485 1.796482 0.000000 3.957971 3.159787 2.449549 2.560898 2.700510 2.117278 2.191959 1.100774 2.663555 3.098744 0.000000 4.537924 3.050235 3.812878 2.681562 3.486593 2.119134 2.171654 1.103528 2.439028 2.662422 1.796664 0.000000 4.3652345 1.1830293 1.1605508 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= 88 88 88 88 88 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 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 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 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= 1596 NPrTT= 8436 LenC2= 1534 LenP2D= 5853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 5.24D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -487.891950447149 -488.029464085510 -0.137513638361 -488.246341970463 -0.216877884953 -488.260118253623 -0.013776283160 -488.261911688946 -0.001793435322 -488.263421006118 -0.001509317172 -488.263671459950 -0.000250453833 -488.263666907521 0.000004552429 -488.263675117397 -0.000008209876 -488.263613741356 0.000061376042 -488.263613779511 -0.000000038155 -488.263613758514 0.000000020997 -488.263613778739 -0.000000020225 -488.263613782010 -0.000000003272 -488.263613782028 -0.000000000017 -488.263613782018 0.000000000010 -488.263613782021 -0.000000000003 -488.263613782 17 4.871818043142e+02 -1.903582943043e+03 5.497925963510e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623382. IVT= 42862 IEndB= 42862 NGot= 939524096 MDV= 931811749 LenX= 931811749 LenY= 931803564 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.53819957e-03 -8.75844472e-02 -1.09531545e-02 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 8 7 7 6 6 1 1 1 1 -0.025344137 -0.052932914 0.008510767 0.020426344 0.054233286 -0.010904498 -0.019613310 0.055073831 0.009684524 0.024049132 -0.053830073 -0.009107301 0.016526065 -0.001487803 -0.008846560 -0.015455657 -0.000800289 0.011991696 0.011942020 -0.001596160 -0.022235627 -0.012643125 0.000680810 0.021207704 0.001105859 -0.005028956 0.001086429 0.002158754 0.005500154 0.000777551 -0.002125406 0.005412971 -0.001337737 -0.001026539 -0.005224858 -0.000826948 0.055073831 0.021199479 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -488.281684131531 -488.281714752456 -0.000030620926 -488.281713707800 0.000001044657 -488.281714810832 -0.000001103033 -488.281715089544 -0.000000278712 -488.281715142116 -0.000000052572 -488.281715143782 -0.000000001666 -488.281715145687 -0.000000001905 -488.281715145781 -0.000000000093 -488.281715145786 -0.000000000005 -488.281715146 10 4.864280569082e+02 -1.906591649037e+03 5.520964983336e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623382. IVT= 42862 IEndB= 42862 NGot= 939524096 MDV= 931811749 LenX= 931811749 LenY= 931803564 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= 3916 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 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 -18.831924 -18.831910 -18.829742 -18.829727 -14.235381 -14.235372 -10.001208 -10.001102 -1.141725 -1.138832 -0.988338 -0.987651 -0.814270 -0.731492 -0.614315 -0.560773 -0.523685 -0.522814 -0.497801 -0.486943 -0.478522 -0.463060 -0.423907 -0.412958 -0.395045 -0.298482 -0.296315 -0.280395 -0.279975 -0.267605 -0.266181 -0.151644 -0.149535 0.007844 0.017129 0.064659 0.067927 0.105059 0.110104 0.119304 0.141220 0.142949 0.201083 0.204480 0.223797 0.256905 0.263429 0.289305 0.308301 0.343017 0.446465 0.467435 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2.622602 3.532161 3.486524 4.943454 4.539721 5.292661 5.300148 57.411984 57.384423 80.076725 80.074797 105.851700 105.850535 105.840300 105.840875 4.864280569082D+02 PT1364.900S Sat Jun 3 09:34:07 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N N C C H H H H -0.174391 -0.174173 -0.175516 -0.175038 0.153975 0.153500 -0.364100 -0.363964 0.279042 0.280213 0.281864 0.278587 0.00000 -14.23537 -10.00121 -10.00110 -1.14172 -1.13883 -0.98834 -0.98765 -0.81427 -0.73149 -0.61432 -0.56077 -0.52368 -0.52281 -0.49780 -0.48694 -0.47852 -0.46306 -0.42391 -0.41296 -0.39505 -0.29848 -0.29632 -0.28039 -0.27998 -0.26761 -0.26618 -0.15164 -0.14954 0.00784 0.01713 0.06466 0.06793 0.10506 0.11010 0.11930 0.14122 0.14295 0.20108 0.20448 0.22380 0.25691 0.26343 0.28930 0.30830 0.34302 0.44646 0.46743 0.48118 0.49401 0.49498 0.53070 0.57490 0.58889 0.58989 0.63007 0.64428 0.66131 0.67951 0.73688 0.75621 0.77003 0.78713 0.83771 0.86441 0.87100 0.95572 0.99504 1.04587 1.07494 1.25005 1.39235 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0.00960 0.03283 0.04885 0.04816 -0.08161 -0.05336 0.08040 0.01630 0.00259 -0.01975 -0.04100 0.09229 -0.03416 -0.04169 0.01481 -0.05245 -0.03411 0.01629 0.10294 0.08246 -0.02958 0.11018 -0.13784 -0.05938 -0.17224 0.01017 0.01353 -0.12600 0.06214 -0.02435 -0.06545 -0.07504 0.17272 0.05274 0.13658 -0.12617 0.14498 0.17360 0.12800 -0.01238 0.30989 0.57521 -0.51295 0.59962 0.52378 0.47845 0.66066 0.09811 -0.39317 0.09800 -0.08965 0.02464 -0.00035 0.01761 0.01783 0.00433 0.00627 0.00223 -0.00251 0.00005 0.00013 -0.00048 0.00058 0.00005 0.00050 0.00313 -0.00204 -0.01051 -0.00095 -0.00803 0.01779 -0.00915 0.00821 -0.02974 -0.01391 -0.03865 -0.01081 -0.02662 0.07270 -0.02800 -0.02819 -0.09704 -0.12070 0.06063 0.01931 -0.00059 0.03608 -0.01748 0.04320 0.07486 0.11559 0.15551 -0.22092 -0.10303 1.05763 0.38866 -0.34739 -0.60553 -0.44872 1.57216 -0.79505 -0.43413 -0.18029 0.02197 -0.38337 0.32593 1.10244 0.97045 -0.29678 0.84110 -0.14297 -0.10418 -1.19131 0.16662 0.72572 -0.21588 0.58812 -0.11559 -0.12011 -0.09120 -0.44833 0.35936 -0.43335 -0.48372 -0.52514 0.73868 1.16757 0.46871 -1.17394 -2.00782 0.72481 -1.39502 -1.82706 -0.83705 -0.75237 -0.12781 0.84042 -0.27135 0.68056 -0.13352 -0.10034 -0.02447 -0.02446 -0.04523 -0.01585 -0.00579 0.05200 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13279 0.85880 0.99489 0.93157 1.02402 1.22115 1.03524 0.28483 0.40671 0.28643 1.13278 0.85881 0.99363 0.93372 1.25797 1.09134 0.93302 0.41850 0.34495 0.22943 1.13278 0.85880 0.99366 0.93367 1.25274 1.08043 0.94911 0.41687 0.33178 0.24411 1.13279 0.85880 0.99490 0.93158 1.02973 1.19454 1.05612 0.28656 0.39818 0.29317 1.15974 0.83059 0.91392 0.56596 0.97423 0.97601 0.94074 0.18692 0.20752 0.09078 1.15975 0.83059 0.91394 0.56593 0.97538 0.97463 0.94090 0.18623 0.21991 0.07884 1.17433 0.81418 0.74711 0.62076 0.83716 0.84423 0.95977 0.08392 0.12152 0.14768 1.17433 0.81418 0.74710 0.62096 0.83231 0.85507 0.95362 0.08103 0.12827 0.14392 0.50354 0.22779 0.49951 0.20162 0.49959 0.20175 0.50352 0.22784 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N N C C H H H H -0.176410 -0.194154 -0.193959 -0.176365 0.153582 0.153914 -0.350648 -0.350799 0.268671 0.298870 0.298665 0.268635 0.00000 -1.94472166e-02 -2.01017480e+00 7.22388707e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0494 -5.1094 0.1836 5.1129 -58.4572 -46.3780 -48.3477 -0.0006 -2.9877 -0.0519 -7.3962 4.6829 2.7133 -0.0006 -2.9877 -0.0519 -0.9176 -60.0637 2.6140 0.1672 -37.3591 1.4853 -0.2501 -22.5049 0.5722 -0.0234 -885.0577 -213.5675 -208.1127 -1.0715 -119.1490 1.0978 0.0738 -85.4617 1.3507 -181.9391 -196.6708 -74.9105 0.2186 -19.8963 -0.5356 0 -488.2817151 8.157E-9 1.799E-5 -5.4988974,3.4816435,2.0172539,-0.0004269,-2.2212489,-0.0385526 C01 [X(C2H4N2O4)] -0.0194472 -2.0101748 0.0722389 @ 0.000009009 0.000001504 0.000016883 0.000004942 0.000031662 -0.000008960 0.000007162 -0.000000570 0.000013675 -0.000039188 0.000001532 -0.000026738 -0.000022493 0.000007634 -0.000019766 0.000050207 -0.000027035 0.000011654 0.000020316 -0.000007623 -0.000024782 -0.000027355 0.000012997 -0.000013017 0.000001383 -0.000002778 0.000010914 -0.000011648 -0.000009632 0.000015224 0.000011660 -0.000010102 0.000009802 -0.000003994 0.000002412 0.000015112 116.0324 AuxInfo=1/0/N:7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6,7,8)/CRV:5.1,6.1,7.1,8.1/rA:12O1O1O1O1NNCCHHHH/rB:;;;s1s3;s2s4;s5;s6s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000061420 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C2H4N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0324 0 1 AuxInfo=1/0/N:7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6,7,8)/CRV:5.1,6.1,7.1,8.1/rA:12O1O1O1O1NNCCHHHH/rB:;;;s1s3;s2s4;s5;s6s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31109.inp" -scrdir="/scratch/" chk=000061420-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 000061420 1 2 3 4 5 6 7 8 9 10 11 12 16 16 16 16 14 14 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 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 (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| 0.000172 0.000053 0.018009 0.006869 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.819901e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 379.7854239703 88 208 88 31 31 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 0 116.0324 AuxInfo=1/0/N:7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6,7,8)/CRV:5.1,6.1,7.1,8.1/rA:12O1O1O1O1NNCCHHHH/rB:;;;s1s3;s2s4;s5;s6s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;; 0.000000 4.076548 0.000000 2.283303 3.498532 0.000000 5.502013 2.283336 4.066861 0.000000 1.281377 3.262908 1.284317 4.335435 0.000000 4.338679 1.284323 3.258092 1.281343 3.247014 0.000000 2.391292 2.757226 2.429678 3.698674 1.538156 2.543874 0.000000 3.699054 2.429649 2.756959 2.391597 2.543916 1.538373 1.517739 0.000000 2.677867 3.811909 3.054219 4.538586 2.119218 3.486697 1.103458 2.171996 0.000000 2.563551 2.446376 3.156915 3.957804 2.117053 2.699428 1.100861 2.191485 1.796483 0.000000 3.957970 3.159787 2.449549 2.560899 2.700509 2.117278 2.191959 1.100774 2.663555 3.098744 0.000000 4.537924 3.050235 3.812878 2.681562 3.486593 2.119134 2.171654 1.103528 2.439029 2.662423 1.796663 0.000000 C2H4N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 116.0324 AuxInfo=1/0/N:7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6,7,8)/CRV:5.1,6.1,7.1,8.1/rA:12O1O1O1O1NNCCHHHH/rB:;;;s1s3;s2s4;s5;s6s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;; 4.3652362 1.1830296 1.1605511 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= 1596 NPrTT= 8436 LenC2= 1534 LenP2D= 5853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 5.24D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -487.871732661651 -488.012848434786 -0.141115773135 -488.095634173554 -0.082785738769 -486.011592646375 2.084041527180 -487.943672013975 -1.932079367600 -488.242654228838 -0.298982214863 -488.227300057461 0.015354171377 -488.266559885208 -0.039259827747 -488.279791099560 -0.013231214352 -488.281595253859 -0.001804154299 -488.281684695050 -0.000089441191 -488.281686369174 -0.000001674125 -488.281721777318 -0.000035408144 -488.281721820915 -0.000000043597 -488.281721699878 0.000000121037 -488.281721838725 -0.000000138847 -488.281721844002 -0.000000005278 -488.281721844159 -0.000000000157 -488.281721844198 -0.000000000039 -488.281721844223 -0.000000000025 -488.281721844 20 4.864280643459e+02 -1.906591701951e+03 5.520964917904e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623702. IVT= 43182 IEndB= 43182 NGot= 4160749568 MDV= 4153036901 LenX= 4153036901 LenY= 4153028716 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= 3916 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= 4160749356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8597675. 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= 3916 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= 4.53D-15 2.56D-09 XBig12= 1.51D+02 7.74D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.53D-15 2.56D-09 XBig12= 1.76D+02 3.11D+00. 36 vectors produced by pass 2 Test12= 4.53D-15 2.56D-09 XBig12= 7.25D-01 1.56D-01. 36 vectors produced by pass 3 Test12= 4.53D-15 2.56D-09 XBig12= 6.64D-04 4.09D-03. 30 vectors produced by pass 4 Test12= 4.53D-15 2.56D-09 XBig12= 5.94D-08 3.35D-05. 4 vectors produced by pass 5 Test12= 4.53D-15 2.56D-09 XBig12= 4.74D-12 2.92D-07. 2 vectors produced by pass 6 Test12= 4.53D-15 2.56D-09 XBig12= 2.63D-15 8.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 180 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 60.949 13.567 50.605 0.459 0.275 42.306 138.077 81.194 154.897 2.782 2.825 75.771 (Enter /mnt/data/applications/G09/g09/l716.exe) PT137.500S Sat Jun 3 09:34:49 2017 -18.83193 -18.83191 -18.82974 -18.82973 -14.23538 -14.23537 -10.00120 -10.00110 -1.14173 -1.13883 -0.98834 -0.98765 -0.81427 -0.73149 -0.61432 -0.56077 -0.52368 -0.52281 -0.49780 -0.48694 -0.47852 -0.46306 -0.42390 -0.41296 -0.39505 -0.29848 -0.29632 -0.28040 -0.27998 -0.26761 -0.26618 -0.15165 -0.14954 0.00785 0.01713 0.06466 0.06794 0.10506 0.11011 0.11931 0.14123 0.14296 0.20109 0.20448 0.22381 0.25692 0.26343 0.28932 0.30832 0.34302 0.44646 0.46743 0.48118 0.49401 0.49500 0.53069 0.57491 0.58888 0.58988 0.63007 0.64427 0.66132 0.67951 0.73688 0.75622 0.77002 0.78712 0.83771 0.86444 0.87100 0.95571 0.99504 1.04587 1.07494 1.25006 1.39237 1.54462 1.54614 1.65950 1.67995 22.41663 22.54618 31.20262 31.20815 41.41378 41.41472 41.49315 41.50697 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N N C C H H H H -0.176426 -0.194163 -0.193941 -0.176384 0.153552 0.153897 -0.350576 -0.350688 0.268656 0.298842 0.298622 0.268610 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O O N N C C -0.176426 -0.194163 -0.193941 -0.176384 0.153552 0.153897 0.216922 0.216543 0.00000 -4.46069995e-04 -7.83058046e-02 2.01006512e+00 6.09491194e+01 1.35674854e+01 5.06046258e+01 4.59331755e-01 2.75003508e-01 4.23059612e+01 0.0005 0.0007 0.0009 0.2234 8.8041 10.6970 24.1734 43.1923 55.8142 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 24.0322 43.1795 55.7470 265.6752 301.8154 381.9283 507.7505 511.2826 564.6208 608.5588 612.1166 790.8696 798.1306 945.0099 971.1981 1090.1005 1201.0823 1220.0738 1229.8468 1260.5910 1310.6336 1333.5300 1411.1555 1414.4630 1447.5738 1449.7028 3045.5699 3052.8175 3121.4226 3128.9452 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