Gaussian 09 GINC-KIMIK6014 EGARCIA opt freq EM64L-G09RevD.01 8-Jun-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP Gen FOpt #popt freq=noraman b3lyp gen scrf=(solvent=tetrahydrofuran,pcm) nosymmempiricaldispersion=gd3 scf=(maxcycle=1024,xqc) 306.723288 -1 1 AuxInfo=1/0/N:6;1,2,5,4,3;7,8,9/E:;(1,2,3,4,5);(1,2,3)/CRV:;1.2,2.2,3.2,4.2,5.2;1.2,2-1,3.2/rA:9nP2P2P2P2P2CoP2PP2/rB:s1;;s2s3;s1s3;;;s6s7;s7s8;/rC:1.5171,1.4105,-.9104;1.4565,-.3644,-1.616;1.8385,-.5659,1.4458;1.6551,-1.5859,-.1598;1.7532,1.286,.9819;-.4379,-.236,-.0461;-2.7571,-.6488,-.7401;-2.282,-.3233,1.1809;-2.3932,1.2164,-.0993;/R:/0/N:6,7,9,8;1,2,5,4,3/E:(2,3);(1,2,3,4,5)/CRV:1.1,2.2,3.2;1.2,2.2,3.2,4.2,5.2 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-86841.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p opt freq=noraman b3lyp gen scrf=(solvent=tetrahydrofuran,pcm) nosym 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=7,11=2,16=1,25=1,30=1,70=2201,71=1,72=20,74=-5,124=31/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=20/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=7,6=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=20,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5,53=20/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 31 31 31 31 31 59 31 31 31 30.9737634 30.9737634 30.9737634 30.9737634 30.9737634 58.9331978 30.9737634 30.9737634 30.9737634 1 1 1 1 1 7 1 1 1 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) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 6 6 6 7 7 8 2 5 6 4 6 4 5 6 7 8 9 8 9 9 1.911 1.911 2.6981 1.911 2.4636 1.911 1.911 2.4932 2.4558 2.2168 2.4363 2.0055 2.0055 2.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 5 1 4 2 3 1 1 1 1 1 2 2 4 4 1 1 2 3 4 4 5 6 6 6 6 6 6 6 6 5 6 4 5 3 6 3 4 7 8 9 7 9 7 8 108.0 74.4894 108.0 108.0 108.0 75.7145 108.0 72.9943 134.1334 143.5254 102.1663 122.5 129.3669 133.5426 134.6118 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 A16 A17 A18 A19 2 4 2 4 6 6 6 6 8 9 8 9 3 1 3 1 -1 -1 -2 -2 185.2965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.1607 186.3511 177.5051 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 5 2 6 5 5 5 5 1 1 5 5 4 3 3 3 6 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 2 5 5 6 6 6 6 4 4 4 4 5 6 6 6 8 4 3 3 4 7 8 9 3 6 2 6 1 1 7 8 9 0.0 0.0 52.795 -79.238 145.7707 66.0184 103.2568 0.0 64.9052 0.0 -58.9873 0.0 77.6445 -146.8024 -73.9371 77.7206 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 59 100 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. NBasis= 221 RedAO= T EigKep= 6.94D-05 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 Berny optimization. local minimum Step number 23 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.01784 0.02656 0.03281 0.04732 0.06157 0.07048 0.07609 0.08419 0.10529 0.12399 0.13691 0.15743 0.17401 0.25159 0.30054 0.31723 0.33468 0.43697 0.44513 0.44661 -4.47147417e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 4.06352 4.07273 4.47475 4.08412 4.53725 4.06046 4.07837 4.51841 4.34072 4.34509 4.34852 4.10614 4.10745 4.10969 1.90280 1.12219 1.87492 1.89791 1.88275 1.09537 1.86543 1.63743 2.33779 2.48538 1.68993 1.79281 2.05360 1.75600 2.12383 3.34094 3.32736 3.45363 2.74943 0.03169 -0.04217 0.77979 -1.59844 2.78754 1.22401 1.93532 -0.00862 0.78816 -0.01754 -0.82041 0.03665 1.60650 -2.30191 -1.30818 1.25726 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 -0.00011 -0.00006 0.00007 0.00010 -0.00002 0.00002 -0.00006 -0.00006 0.00001 0.00008 -0.00001 0.00004 0.00002 0.00002 -0.00003 -0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00024 -0.00031 -0.00003 0.00015 -0.00023 -0.00005 0.00030 0.00009 -0.00004 -0.00028 -0.00028 0.00005 -0.00006 -0.00002 0.00001 0.00000 0.00005 0.00029 -0.00001 -0.00003 -0.00003 -0.00002 0.00005 0.00003 0.00026 0.00016 0.00002 0.00001 0.00000 0.00003 -0.00004 0.00007 0.00001 -0.00005 0.00004 0.00000 0.00001 -0.00006 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00005 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00005 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00004 -0.00005 0.00006 0.00001 -0.00001 -0.00003 -0.00003 0.00005 0.00005 -0.00008 -0.00010 0.00013 0.00011 -0.00006 0.00006 -0.00004 -0.00003 -0.00004 0.00004 0.00000 0.00004 0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00005 -0.00003 -0.00002 0.00021 -0.00029 -0.00009 0.00012 -0.00025 -0.00009 0.00030 0.00007 -0.00011 -0.00028 -0.00029 0.00007 -0.00011 -0.00005 -0.00001 0.00006 0.00002 0.00029 0.00000 -0.00005 -0.00007 -0.00007 0.00011 0.00003 0.00023 0.00014 -0.00001 4.06356 4.07277 4.47467 4.08402 4.53738 4.06057 4.07831 4.51847 4.34068 4.34506 4.34848 4.10618 4.10745 4.10972 1.90283 1.12222 1.87491 1.89793 1.88275 1.09531 1.86540 1.63741 2.33801 2.48508 1.68984 1.79293 2.05335 1.75591 2.12413 3.34101 3.32725 3.45335 2.74914 0.03176 -0.04229 0.77974 -1.59844 2.78760 1.22403 1.93560 -0.00862 0.78811 -0.01761 -0.82048 0.03676 1.60654 -2.30168 -1.30804 1.25725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.000922 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.137640e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 6 6 6 7 7 8 2 5 6 4 6 4 5 6 7 8 9 8 9 9 2.1503 2.1552 2.3679 2.1612 2.401 2.1487 2.1582 2.391 2.297 2.2993 2.3011 2.1729 2.1736 2.1748 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 5 1 4 2 3 1 1 1 1 1 2 2 4 4 1 1 2 3 4 4 5 6 6 6 6 6 6 6 6 5 6 4 5 3 6 3 4 7 8 9 7 9 7 8 109.0226 64.297 107.4253 108.7425 107.8734 62.7599 106.8814 93.8178 133.9457 142.4016 96.8257 102.7205 117.6626 100.6114 121.6867 -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 A16 A17 A18 2 4 2 6 6 6 8 9 8 3 1 3 -1 -1 -2 191.4218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 190.6435 197.8781 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 5 2 6 5 5 5 5 1 1 5 5 4 3 3 3 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 2 5 5 6 6 6 6 4 4 4 4 5 6 6 6 4 3 3 4 7 8 9 3 6 2 6 1 1 7 8 1.8158 -2.4164 44.6789 -91.5836 159.7142 70.1305 110.8854 -0.4936 45.1583 -1.0052 -47.0063 2.0996 92.0458 -131.8896 -74.9532 -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 (5D, 7F) 1 2 3 4 5 7 8 9 6-31+G(d,p) 6 def2TZVP 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 9 9 9 1.00e+00 60 F Grimme-D3 -0.0108492270 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 306.723288 AuxInfo=1/0/N:6;1,2,5,4,3;7,8,9/E:;(1,2,3,4,5);(1,2,3)/CRV:;1.2,2.2,3.2,4.2,5.2;1.2,2-1,3.2/rA:9nP2P2P2P2P2CoP2PP2/rB:s1;;s2s3;s1s3;;;s6s7;s7s8;/rC:1.5171,1.4105,-.9104;1.4565,-.3644,-1.616;1.8385,-.5659,1.4458;1.6551,-1.5859,-.1598;1.7532,1.286,.9819;-.4379,-.236,-.0461;-2.757,-.6488,-.7401;-2.282,-.3233,1.1809;-2.3932,1.2164,-.0993;/R:/0/N:6,7,9,8;1,2,5,4,3/E:(2,3);(1,2,3,4,5)/CRV:1.1,2.2,3.2;1.2,2.2,3.2,4.2,5.2 0.000000 1.911000 0.000000 3.092063 3.092063 0.000000 3.092063 1.911000 1.911000 0.000000 1.911000 3.092063 1.911000 3.092063 0.000000 2.698090 2.463638 2.741626 2.493166 2.859019 0.000000 4.747422 4.312969 5.089644 4.547778 5.201095 2.455758 0.000000 4.670429 4.669124 4.136200 4.346610 4.348878 2.216791 2.005500 0.000000 3.998258 4.429381 4.844761 4.924003 4.285664 2.436324 2.005500 2.005500 0.000000 0.9486960 0.3980201 0.3956450 -77.03147 -77.02758 -77.02660 -77.02632 -32.76780 -28.41951 -28.40990 -28.40790 -6.52906 -6.52769 -6.52706 -6.52396 -6.52255 -6.52216 -6.52119 -6.51696 -4.69057 -4.68935 -4.68906 -4.68795 -4.68754 -4.68695 -4.68552 -4.68452 -4.68424 -4.68406 -4.68367 -4.68320 -4.68293 -4.68275 -4.68185 -4.68165 -4.68147 -4.68057 -4.68008 -4.67923 -4.67846 -4.67759 -4.67617 -4.67554 -3.65201 -2.35128 -2.32767 -2.32450 -0.78307 -0.76276 -0.65887 -0.65858 -0.48356 -0.48212 -0.47202 -0.47179 -0.37606 -0.34722 -0.32806 -0.29948 -0.26908 -0.26767 -0.26622 -0.26514 -0.25178 -0.24799 -0.22961 -0.22778 -0.20471 -0.19908 -0.19087 -0.18507 -0.18034 -0.06147 -0.05578 -0.03489 -0.02508 0.00435 0.01554 0.01579 0.03039 0.03057 0.03286 0.03566 0.03625 0.03779 0.03833 0.05286 0.05432 0.06191 0.07373 0.08119 0.08218 0.08799 0.08866 0.09103 0.09238 0.10677 0.10895 0.12150 0.12351 0.12917 0.13105 0.13260 0.13718 0.13966 0.14135 0.14254 0.14660 0.14757 0.15606 0.15700 0.17535 0.18429 0.18628 0.19639 0.21116 0.21825 0.22922 0.24925 0.25617 0.26415 0.27315 0.27999 0.28223 0.31036 0.32507 0.33188 0.34527 0.35574 0.37027 0.37083 0.37855 0.38802 0.39825 0.43693 0.44070 0.46524 0.47494 0.49050 0.49153 0.49971 0.50488 0.51582 0.52135 0.52369 0.53112 0.53184 0.54050 0.54326 0.54742 0.55036 0.56607 0.57711 0.58303 0.60247 0.60844 0.62456 0.64190 0.64957 0.66321 0.67999 0.72155 0.72526 0.72839 0.75004 0.75529 0.77633 0.79244 0.82352 0.83442 0.84666 0.85636 0.86486 0.87067 0.88369 0.89062 0.90087 0.91577 0.93172 0.95272 0.96814 0.96881 0.97694 1.00919 1.01611 1.04217 1.06155 1.06878 1.09358 1.10715 1.12751 1.16143 1.23224 1.23656 1.25403 1.26925 1.27724 1.32524 1.34496 1.35347 1.37434 1.45493 1.51966 2.14623 2.16572 2.52311 3.33685 3.91455 3.93696 4.04990 4.08559 4.15568 4.90687 4.91287 4.91413 4.92059 4.92722 4.92940 4.93229 1.4075 0.4291 0.0246 1.4717 -139.3447 -136.5593 -136.8683 -0.3371 -0.2606 -0.3480 -1.7540 1.0315 0.7225 -0.3371 -0.2606 -0.3480 23.2831 -10.9349 -3.5845 -12.7753 3.6437 -4.0932 -10.0045 1.0392 1.5799 0.1949 -2885.1586 -1002.6293 -988.9798 -11.7105 -15.0826 16.1037 -0.8131 10.5524 -0.1897 -680.0481 -681.5484 -329.3398 -5.6691 -5.4186 -8.3979 0 0 0 0 0 0 0 0 0 306.723288 AuxInfo=1/0/N:6;1;2;3;4;5;7;8;9/rA:9nP1P0P1P1P0CoP1P1P1/rB:;;;;s1s3s4;s6;s6;s6;/rC:1.2989,1.5964,-.9662;1.2476,-.347,-1.8851;1.4463,-.7609,1.5686;1.3287,-1.8144,-.3004;1.4755,1.3597,1.1686;-.1701,.0212,.0174;-2.1537,-.9341,-.6376;-2.0127,-.1465,1.3826;-2.1102,1.2143,-.311;/R:/0/N:6,1,3,4,7,8,9;2;5/E:(2,3,4,5,6,7);;/CRV:1.6,2.1,3.1,4.1,5.1,6.1,7.1;; 0.000000 2.150320 0.000000 3.464679 3.484008 0.000000 3.475361 2.161221 2.148702 0.000000 2.155194 3.505679 2.158182 3.500676 0.000000 2.367933 2.401010 2.372929 2.391038 2.413557 0.000000 4.293326 3.670138 4.225820 3.607778 4.657866 2.297008 0.000000 4.418330 4.620304 3.518082 4.096292 3.805553 2.299323 2.172874 0.000000 3.492501 4.023714 4.481425 4.582532 3.881756 2.301140 2.173566 2.174752 0.000000 0.7581983 0.4910773 0.4893433 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= 232 232 232 232 232 MxSgAt= 9 MxSgA2= 9. 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. NBasis= 221 RedAO= T EigKep= 1.53D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 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= 231 231 231 231 231 MxSgAt= 9 MxSgA2= 9. 1 5.53757915e-01 1.68819311e-01 9.69507615e-03 1 2 3 4 5 6 7 8 9 15 15 15 15 15 27 15 15 15 -0.019911018 0.115007382 -0.073717230 -0.019887525 -0.034941651 -0.142689927 0.005542356 -0.052348469 0.128207317 -0.002725993 -0.147508069 -0.008368430 0.001812481 0.105927611 0.089132931 0.000095239 0.027952763 -0.000530966 -0.004896266 -0.068775905 -0.077816227 0.015031460 -0.039282527 0.104487440 0.024939265 0.093968865 -0.018704908 0.147508069 0.070796244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -4113.93717819383 -4113.93719776763 -0.000019573806 -4113.93719809424 -0.000000326602 -4113.93719775283 0.000000341408 -4113.93719815750 -0.000000404674 -4113.93719818490 -0.000000027396 -4113.93719818885 -0.000000003954 -4113.93719818942 -0.000000000567 -4113.93719818960 -0.000000000182 -4113.93719818960 0.000000000000 -4113.93719818967 -0.000000000066 -4113.93719819 11 4.105434817401e+03 -1.337628781129e+04 3.376642864680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=308332484. IVT= 191792 IEndB= 191792 NGot= 5502926848 MDV= 5201837811 LenX= 5201837811 LenY= 5201781674 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT9501.100S Wed Jun 8 17:36:32 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 P P P P P Co P P P 0.033284 -0.040884 0.026257 -0.051703 -0.076952 -0.748987 -0.058887 -0.049665 -0.032463 -1.00000 -77.05465 -77.04249 -77.04228 -77.04216 -32.79581 -28.43970 -28.43946 -28.43917 -6.54147 -6.54092 -6.53931 -6.53845 -6.53751 -6.52511 -6.52494 -6.52484 -4.70304 -4.70250 -4.70192 -4.70131 -4.70092 -4.70006 -4.69955 -4.69939 -4.69914 -4.69881 -4.69861 -4.69758 -4.69730 -4.69647 -4.69558 -4.68588 -4.68555 -4.68543 -4.68483 -4.68467 -4.68451 -4.68449 -4.68432 -4.68423 -3.67581 -2.36321 -2.35527 -2.35464 -0.71579 -0.69849 -0.62031 -0.61859 -0.48169 -0.48139 -0.46164 -0.46162 -0.34409 -0.33239 -0.29902 -0.28318 -0.28316 -0.27487 -0.27375 -0.25910 -0.25254 -0.25249 -0.23023 -0.22808 -0.21232 -0.21213 -0.20262 -0.18950 -0.18841 -0.05017 -0.04990 -0.04380 -0.04375 -0.00397 -0.00314 0.00858 0.01366 0.01512 0.01785 0.01862 0.01920 0.03511 0.04638 0.05207 0.05245 0.07547 0.08017 0.08040 0.08499 0.08706 0.08895 0.08921 0.09234 0.09611 0.09904 0.10752 0.10756 0.13205 0.13228 0.13547 0.13563 0.13603 0.14037 0.14480 0.14686 0.14786 0.15968 0.16202 0.16250 0.18371 0.18419 0.19659 0.19947 0.21261 0.21591 0.23071 0.24459 0.25100 0.25308 0.28566 0.28807 0.29667 0.30278 0.34694 0.34813 0.36493 0.39497 0.40618 0.40757 0.42962 0.43117 0.45092 0.45942 0.46876 0.46949 0.47833 0.48303 0.48559 0.49949 0.50115 0.51259 0.51383 0.51997 0.52455 0.54734 0.55439 0.57441 0.58132 0.58648 0.58776 0.60727 0.61623 0.63794 0.64741 0.64910 0.66835 0.67417 0.70037 0.70517 0.70592 0.74672 0.75208 0.76490 0.78121 0.78263 0.80061 0.81828 0.81904 0.83203 0.83745 0.84604 0.86736 0.86911 0.88361 0.88903 0.88944 0.91466 0.91823 0.95416 0.95562 0.99595 1.00312 1.00584 1.06313 1.08388 1.08442 1.08701 1.14400 1.15161 1.15691 1.15997 1.16542 1.22660 1.22739 1.23179 1.23856 1.25283 1.36789 1.49489 1.50844 2.31471 2.32524 2.69630 3.42476 3.95002 3.95144 4.06384 4.18030 4.19064 4.89689 4.89970 4.90024 4.90563 4.90631 4.91019 4.91036 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 P P P P P Co P P P 0.071023 -0.028283 0.051339 -0.002592 -0.051542 -0.744488 -0.096580 -0.099431 -0.099446 -1.00000 5.76249801e-01 -5.09821083e-02 -4.94369124e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4647 -0.1296 -0.1257 1.4758 -140.9460 -136.5691 -136.6314 0.0789 0.2967 -0.1065 -2.8972 1.4797 1.4174 0.0789 0.2967 -0.1065 8.9269 -9.7478 -3.6660 -6.7771 -3.2931 -2.4506 -6.9277 -1.7307 1.8621 0.1115 -2149.3245 -1177.5701 -1185.2938 5.0260 29.5788 9.8921 -3.0449 43.2549 -2.4112 -568.7296 -567.2193 -392.0497 -1.7873 2.7536 -2.4323 0 -4113.9371982 4.207E-9 2.096E-5 -2.1539627,1.1001463,1.0538165,0.0586591,0.2205537,-0.0792046 C01 [X(Co1P8)] 0.6175478 -0.0113128 -0.0396433 0.000014492 0.000003585 0.000034608 0.000022015 0.000000483 0.000008267 -0.000028527 0.000001098 0.000009097 0.000002555 -0.000010404 -0.000031257 -0.000002729 -0.000033218 0.000047990 -0.000016083 0.000006410 0.000007179 0.000006863 0.000005853 -0.000043690 -0.000014107 -0.000007057 -0.000012495 0.000015521 0.000033249 -0.000019699 306.723288 AuxInfo=1/0/N:6;1;2;3;4;5;7;8;9/rA:9nP1P0P1P1P0CoP1P1P1/rB:;;;;s1s3s4;s6;s6;s6;/rC:1.2989,1.5964,-.9662;1.2476,-.347,-1.8851;1.4463,-.7609,1.5686;1.3287,-1.8144,-.3004;1.4755,1.3597,1.1686;-.1701,.0212,.0174;-2.1537,-.9341,-.6376;-2.0127,-.1465,1.3826;-2.1102,1.2143,-.311;/R:/0/N:6,1,3,4,7,8,9;2;5/E:(2,3,4,5,6,7);;/CRV:1.6,2.1,3.1,4.1,5.1,6.1,7.1;; Gaussian 09 GINC-KIMIK6014 EGARCIA optfreq EM64L-G09RevD.01 RB3LYP Gen Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 306.723288 AuxInfo=1/0/N:6;1;2;3;4;5;7;8;9/rA:9nP1P0P1P1P0CoP1P1P1/rB:;;;;s1s3s4;s6;s6;s6;/rC:1.2989,1.5964,-.9662;1.2476,-.347,-1.8851;1.4463,-.7609,1.5686;1.3287,-1.8144,-.3004;1.4755,1.3597,1.1686;-.1701,.0212,.0174;-2.1537,-.9341,-.6376;-2.0127,-.1465,1.3826;-2.1102,1.2143,-.311;/R:/0/N:6,1,3,4,7,8,9;2;5/E:(2,3,4,5,6,7);;/CRV:1.6,2.1,3.1,4.1,5.1,6.1,7.1;; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 31 31 31 31 31 59 31 31 31 30.9737634 30.9737634 30.9737634 30.9737634 30.9737634 58.9331978 30.9737634 30.9737634 30.9737634 1 1 1 1 1 7 1 1 1 -12.9400000 -12.9400000 -12.9400000 -12.9400000 -12.9400000 -25.3800000 -12.9400000 -12.9400000 -12.9400000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-86842.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 6 6 6 7 7 8 2 5 6 4 6 4 5 6 7 8 9 8 9 9 2.1503 2.1552 2.3679 2.1612 2.401 2.1487 2.1582 2.391 2.297 2.2993 2.3011 2.1729 2.1736 2.1748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 5 1 4 2 3 1 1 1 1 1 2 2 4 4 1 1 2 3 4 4 5 6 6 6 6 6 6 6 6 5 6 4 5 3 6 3 4 7 8 9 7 9 7 8 109.0226 64.297 107.4253 108.7425 107.8734 62.7599 106.8814 93.8178 133.9457 142.4016 96.8257 102.7205 117.6626 100.6114 121.6867 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 2 4 2 4 6 6 6 6 8 9 8 9 3 1 3 1 -1 -1 -2 -2 191.4218 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 190.6435 197.8781 157.531 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 5 2 6 5 5 5 5 1 1 5 5 4 3 3 3 6 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 2 5 5 6 6 6 6 4 4 4 4 5 6 6 6 8 4 3 3 4 7 8 9 3 6 2 6 1 1 7 8 9 1.8158 -2.4164 44.6789 -91.5836 159.7142 70.1305 110.8854 -0.4936 45.1583 -1.0052 -47.0063 2.0996 92.0458 -131.8896 -74.9532 72.0355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00221 0.01679 0.01854 0.02139 0.02766 0.04435 0.05582 0.06902 0.07322 0.08011 0.08832 0.09725 0.10202 0.10946 0.11478 0.11759 0.11827 0.12532 0.12935 0.17888 0.28164 Angle between quadratic step and forces= 71.12 degrees. 1 2 0.00079222 0.00000041 0.00000076 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 4.06352 4.07273 4.47475 4.08412 4.53725 4.06046 4.07837 4.51841 4.34072 4.34509 4.34852 4.10614 4.10745 4.10969 1.90280 1.12219 1.87492 1.89791 1.88275 1.09537 1.86543 1.63743 2.33779 2.48538 1.68993 1.79281 2.05360 1.75600 2.12383 3.34094 3.32736 3.45363 2.74943 0.03169 -0.04217 0.77979 -1.59844 2.78754 1.22401 1.93532 -0.00862 0.78816 -0.01754 -0.82041 0.03665 1.60650 -2.30191 -1.30818 1.25726 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00001 -0.00019 -0.00015 0.00031 0.00013 -0.00010 0.00004 -0.00006 -0.00008 -0.00003 0.00004 0.00010 0.00009 0.00006 0.00006 -0.00008 -0.00001 0.00006 -0.00004 -0.00003 -0.00004 0.00075 -0.00086 -0.00018 0.00038 -0.00075 -0.00032 0.00084 0.00021 -0.00022 -0.00082 -0.00088 0.00017 -0.00020 -0.00006 0.00001 0.00022 0.00002 0.00089 -0.00008 -0.00010 -0.00004 -0.00009 0.00015 0.00004 0.00073 0.00041 -0.00001 0.00011 0.00001 -0.00019 -0.00015 0.00031 0.00013 -0.00010 0.00004 -0.00006 -0.00008 -0.00003 0.00005 0.00010 0.00009 0.00006 0.00006 -0.00008 -0.00001 0.00006 -0.00004 -0.00003 -0.00004 0.00075 -0.00086 -0.00018 0.00038 -0.00075 -0.00032 0.00084 0.00021 -0.00022 -0.00082 -0.00088 0.00017 -0.00020 -0.00006 0.00001 0.00022 0.00002 0.00089 -0.00008 -0.00010 -0.00004 -0.00009 0.00015 0.00004 0.00073 0.00041 -0.00001 4.06363 4.07274 4.47456 4.08397 4.53756 4.06059 4.07827 4.51845 4.34066 4.34501 4.34849 4.10618 4.10755 4.10977 1.90286 1.12225 1.87484 1.89790 1.88281 1.09533 1.86540 1.63739 2.33854 2.48452 1.68974 1.79319 2.05285 1.75568 2.12467 3.34115 3.32714 3.45280 2.74856 0.03186 -0.04237 0.77974 -1.59842 2.78776 1.22403 1.93621 -0.00869 0.78806 -0.01759 -0.82050 0.03679 1.60654 -2.30118 -1.30777 1.25725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.002822 0.000792 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.697618e-08 Grimme-D3 -0.0133784829 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 2.150320 0.000000 3.464679 3.484008 0.000000 3.475361 2.161221 2.148702 0.000000 2.155194 3.505679 2.158182 3.500676 0.000000 2.367933 2.401010 2.372929 2.391038 2.413557 0.000000 4.293326 3.670138 4.225820 3.607778 4.657866 2.297008 0.000000 4.418330 4.620304 3.518082 4.096292 3.805553 2.299323 2.172874 0.000000 3.492501 4.023714 4.481425 4.582532 3.881756 2.301140 2.173566 2.174752 0.000000 0.7581983 0.4910773 0.4893433 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. NBasis= 221 RedAO= T EigKep= 1.53D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 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= 231 231 231 231 231 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -4113.93719818960 -4113.93719819 1 4.105434804298e+03 -1.337628779701e+04 3.376642863505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=308332484. IVT= 191792 IEndB= 191792 NGot= 5502926848 MDV= 5201837811 LenX= 5201837811 LenY= 5201781674 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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= 5502926533 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=308987266. 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 3.63D-14 3.33D-09 XBig12= 6.23D+02 7.34D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 3.63D-14 3.33D-09 XBig12= 5.55D+02 5.08D+00. 27 vectors produced by pass 2 Test12= 3.63D-14 3.33D-09 XBig12= 1.71D+02 2.74D+00. 27 vectors produced by pass 3 Test12= 3.63D-14 3.33D-09 XBig12= 1.09D+01 7.27D-01. 27 vectors produced by pass 4 Test12= 3.63D-14 3.33D-09 XBig12= 1.73D-01 8.75D-02. 27 vectors produced by pass 5 Test12= 3.63D-14 3.33D-09 XBig12= 1.05D-03 5.73D-03. 27 vectors produced by pass 6 Test12= 3.63D-14 3.33D-09 XBig12= 7.32D-06 3.24D-04. 22 vectors produced by pass 7 Test12= 3.63D-14 3.33D-09 XBig12= 3.08D-08 3.19D-05. 4 vectors produced by pass 8 Test12= 3.63D-14 3.33D-09 XBig12= 1.36D-10 2.49D-06. 3 vectors produced by pass 9 Test12= 3.63D-14 3.33D-09 XBig12= 6.32D-13 1.04D-07. 1 vectors produced by pass 10 Test12= 3.63D-14 3.33D-09 XBig12= 1.10D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 219 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.026 -0.433 355.062 -3.706 2.107 356.222 533.392 0.628 563.729 2.176 4.467 564.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1399S Wed Jun 8 17:37:43 2022 -77.05465 -77.04249 -77.04228 -77.04216 -32.79581 -28.43970 -28.43946 -28.43917 -6.54147 -6.54092 -6.53931 -6.53845 -6.53751 -6.52511 -6.52494 -6.52484 -4.70304 -4.70250 -4.70192 -4.70131 -4.70092 -4.70006 -4.69955 -4.69939 -4.69914 -4.69881 -4.69861 -4.69758 -4.69730 -4.69647 -4.69558 -4.68588 -4.68555 -4.68543 -4.68483 -4.68467 -4.68451 -4.68449 -4.68432 -4.68423 -3.67581 -2.36321 -2.35527 -2.35464 -0.71579 -0.69849 -0.62031 -0.61859 -0.48169 -0.48139 -0.46164 -0.46162 -0.34409 -0.33239 -0.29902 -0.28318 -0.28316 -0.27487 -0.27375 -0.25910 -0.25254 -0.25249 -0.23023 -0.22808 -0.21232 -0.21213 -0.20262 -0.18950 -0.18841 -0.05017 -0.04990 -0.04380 -0.04375 -0.00397 -0.00314 0.00858 0.01366 0.01512 0.01785 0.01862 0.01920 0.03511 0.04638 0.05207 0.05245 0.07547 0.08017 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