Gaussian 09 GINC-KIMIK2169 EGARCIAP opt freq EM64L-G09RevD.01 7-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 16 16 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FTS #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 97.0473032 1 1 AuxInfo=1/0/N:1;3;10;13;16;2;7;4;5;6;8;9;11;12;14;15/rA:16nC0N0C0H0H0H0O0H0H0C0H0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;/rC:-.5074,.6119,-.1557;-.5439,1.7716,.1591;-2.1503,.6996,.0096;-2.4829,.4305,-.9938;-2.3272,-.0379,.7933;-2.5988,1.6527,.2993;1.7918,2.1267,.0791;2.0393,2.803,-.5611;2.1313,2.4339,.9269;.2484,-.6042,-.5416;-.0314,-.833,-1.5758;1.2955,-.2893,-.5228;-.0242,-1.7944,.3848;-1.0604,-2.135,.3231;.2194,-1.5578,1.4227;.7655,-2.8178,-.0045; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17234.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d, 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/5=1,8=7,11=1,14=-1,18=20,26=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 10 11 12 13 14 15 16 12 14 12 1 1 1 16 1 1 12 1 1 12 1 1 19 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 18.9984033 0 2 0 1 1 1 0 1 1 0 1 1 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 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 R15 1 1 1 2 3 3 3 7 7 10 10 10 13 13 13 2 3 10 7 4 5 6 8 9 11 12 13 14 15 16 1.2023 1.6536 1.4828 2.3639 1.0908 1.0906 1.0924 0.9635 0.9635 1.0955 1.0936 1.5327 1.0925 1.092 1.35 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 3 1 1 1 1 4 4 5 2 2 8 1 1 1 11 11 12 10 10 10 14 14 15 1 1 1 2 3 3 3 3 3 3 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 3 10 10 7 4 5 6 5 6 6 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 83.8234 151.0098 125.1657 96.0858 101.4142 101.3683 118.7329 116.4078 109.51 109.4387 112.4391 111.4819 105.6882 106.6699 104.3237 112.8846 108.7148 111.2825 112.5503 112.1257 111.5069 108.0793 109.4425 107.5862 107.9247 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|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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 3 10 2 2 2 10 10 10 2 2 2 3 3 3 1 1 2 1 1 1 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 10 10 10 10 10 10 10 10 10 2 2 3 3 3 3 3 3 10 10 10 10 10 10 7 7 8 13 13 13 13 13 13 13 13 13 7 7 4 5 6 4 5 6 11 12 13 11 12 13 8 9 9 14 15 16 14 15 16 14 15 16 179.3882 -0.1508 120.2416 -119.5328 0.2921 -60.0316 60.1939 -179.9811 -114.154 0.8156 123.3219 66.4066 -178.6237 -56.1175 119.6621 -121.8539 121.8383 65.0902 -58.0319 -176.4966 -54.8155 -177.9376 63.5977 -177.1321 59.7457 -58.719 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|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 7.00e-02 1.00e-07 1.00e-06 76 100 0.10000e-02 0.10000e-05 F 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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= 178 RedAO= T EigKep= 3.31D-05 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Berny optimization. saddle point Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01247 0.00113 0.00213 0.00357 0.00413 0.00697 0.00819 0.01406 0.02333 0.03503 0.03874 0.04451 0.05143 0.05256 0.05778 0.07395 0.07811 0.09638 0.10190 0.10352 0.12246 0.13550 0.14681 0.15297 0.16360 0.16854 0.17327 0.23869 0.27240 0.29001 0.32034 0.34407 0.34500 0.34594 0.35129 0.35414 0.35692 0.35778 0.47157 0.55010 0.55918 0.98156 6.000930655e-12 -1.91398218e-08 Linear search 1 2 0.00033364 0.00000011 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.26895 3.15174 2.78892 4.51653 2.06200 2.05990 2.06505 1.82087 1.82075 2.07127 2.06720 2.90495 2.06816 2.06678 2.59126 1.43606 2.64769 2.19904 1.65218 1.75479 1.77990 2.07889 2.03841 1.90534 1.90847 1.98598 1.97980 1.84367 1.87631 1.83879 1.98177 1.90296 1.91665 1.94389 1.95152 1.94548 1.85415 1.92172 1.89023 1.89803 -3.13118 -0.02647 2.12261 -2.05670 0.04442 -0.99738 1.10650 -3.07556 -1.90714 0.12058 2.25232 1.18928 -3.06619 -0.93444 2.03802 -2.13679 2.18300 1.09098 -1.06852 -3.13342 -1.01010 3.11358 1.04868 -3.11988 1.00381 -1.06109 -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 0.00002 -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 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00001 0.00005 -0.00002 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00000 0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00018 0.00016 0.00000 0.00007 -0.00005 0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00005 -0.00003 0.00002 -0.00001 -0.00001 0.00027 0.00078 -0.00001 0.00001 -0.00003 -0.00031 -0.00029 -0.00033 -0.00063 -0.00064 -0.00064 0.00000 -0.00001 -0.00001 0.00012 0.00010 0.00008 0.00056 0.00051 0.00052 0.00049 0.00044 0.00045 0.00052 0.00047 0.00048 -0.00001 0.00005 -0.00002 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00000 0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00018 0.00016 0.00000 0.00007 -0.00005 0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00005 -0.00003 0.00002 -0.00001 -0.00001 0.00027 0.00078 -0.00001 0.00001 -0.00003 -0.00031 -0.00029 -0.00033 -0.00063 -0.00064 -0.00064 0.00000 -0.00001 -0.00001 0.00012 0.00010 0.00008 0.00056 0.00051 0.00052 0.00049 0.00044 0.00045 0.00052 0.00047 0.00048 2.26894 3.15178 2.78889 4.51645 2.06200 2.05990 2.06505 1.82087 1.82075 2.07128 2.06721 2.90495 2.06816 2.06678 2.59129 1.43600 2.64769 2.19911 1.65217 1.75477 1.77991 2.07888 2.03842 1.90537 1.90844 1.98580 1.97996 1.84367 1.87638 1.83874 1.98178 1.90294 1.91661 1.94391 1.95151 1.94552 1.85412 1.92174 1.89022 1.89802 -3.13092 -0.02569 2.12260 -2.05669 0.04440 -0.99769 1.10621 -3.07589 -1.90777 0.11993 2.25168 1.18928 -3.06620 -0.93446 2.03814 -2.13668 2.18309 1.09154 -1.06801 -3.13290 -1.00961 3.11403 1.04914 -3.11936 1.00428 -1.06062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000953 0.000334 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.566904e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 3 3 3 7 7 10 10 10 13 13 13 2 3 10 7 4 5 6 8 9 11 12 13 14 15 16 1.2007 1.6678 1.4758 2.39 1.0912 1.0901 1.0928 0.9636 0.9635 1.0961 1.0939 1.5372 1.0944 1.0937 1.3712 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 3 1 1 1 1 4 4 5 2 2 8 1 1 1 11 11 12 10 10 10 14 14 15 1 1 1 2 3 3 3 3 3 3 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 3 10 10 7 4 5 6 5 6 6 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 82.2803 151.7012 125.9958 94.6627 100.5419 101.9808 119.1118 116.792 109.1679 109.3475 113.7882 113.4341 105.6343 107.5045 105.3548 113.5471 109.0316 109.8157 111.3767 111.814 111.4677 106.2349 110.1063 108.3024 108.7491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 3 10 2 2 2 10 10 10 2 2 2 3 3 3 1 1 2 1 1 1 11 11 11 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 10 10 10 10 10 10 10 10 2 2 3 3 3 3 3 3 10 10 10 10 10 10 7 7 8 13 13 13 13 13 13 13 13 7 7 4 5 6 4 5 6 11 12 13 11 12 13 8 9 9 14 15 16 14 15 16 14 15 -179.4037 -1.5166 121.6164 -117.8401 2.5453 -57.1457 63.3978 -176.2168 -109.2708 6.9086 129.0486 68.1409 -175.6797 -53.5397 116.7701 -122.4288 125.0769 62.5086 -61.2217 -179.5317 -57.8746 178.3952 60.0852 -178.7559 57.5138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0073783648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97.0473032 AuxInfo=1/0/N:1;3;10;13;16;2;7;4;5;6;8;9;11;12;14;15/rA:16nC0N0C0H0H0H0O0H0H0C0H0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;/rC:-.5074,.6118,-.1557;-.5439,1.7716,.1591;-2.1503,.6996,.0096;-2.4829,.4305,-.9938;-2.3272,-.0378,.7934;-2.5988,1.6527,.2993;1.7918,2.1267,.0791;2.0393,2.803,-.5611;2.1313,2.4339,.9269;.2484,-.6042,-.5416;-.0314,-.833,-1.5758;1.2955,-.2893,-.5228;-.0242,-1.7944,.3848;-1.0604,-2.135,.3231;.2194,-1.5579,1.4227;.7655,-2.8178,-.0045; 0.000000 1.202266 0.000000 1.653564 1.936988 0.000000 2.153597 2.624331 1.090782 0.000000 2.152825 2.618513 1.090609 1.854027 0.000000 2.379971 2.063057 1.092380 1.782971 1.782045 0.000000 2.763374 2.363931 4.193057 4.722421 4.707660 4.421588 0.000000 3.383908 2.873197 4.722539 5.125023 5.382483 4.855402 0.963500 0.000000 3.384413 2.860916 4.709660 5.384511 5.099548 4.835022 0.963544 1.535844 0.000000 1.482838 2.600583 2.785224 2.955508 2.955765 3.729169 3.197708 3.849219 3.864148 0.000000 2.081107 3.171225 3.058205 2.818783 3.393558 4.035632 3.850042 4.305565 4.649013 1.095537 0.000000 2.048688 2.845293 3.624217 3.875077 3.862578 4.428576 2.538862 3.180708 3.196239 1.093590 1.779032 0.000000 2.513049 3.610702 3.298654 3.591083 2.925092 4.303222 4.332014 5.127199 4.776810 1.532655 2.183605 2.197843 0.000000 2.842573 3.944011 3.053075 3.215509 2.494799 4.088217 5.133918 5.896902 5.605902 2.191793 2.521844 3.110040 1.092518 0.000000 2.779767 3.642079 3.564928 4.134683 3.031825 4.417213 4.225376 5.124836 4.453623 2.183735 3.095014 2.559686 1.092009 1.783343 0.000000 3.661306 4.775302 4.568812 4.699153 4.234298 5.603136 5.050577 5.790078 5.505691 2.335752 2.653850 2.634883 1.350000 1.976701 1.980508 0.000000 2.9837119 1.4068674 1.0090096 -10.55453 -10.53131 -1.47073 -1.31503 -1.28944 -1.09496 -1.03369 -0.94124 -0.83331 -0.79697 -0.79029 -0.77438 -0.76146 -0.74820 -0.73046 -0.70934 -0.70657 -0.67196 -0.65499 -0.64984 -0.59752 -0.58616 -0.57398 -0.22800 -0.15143 -0.08182 -0.06560 -0.04906 -0.04414 -0.03927 -0.02077 -0.01713 -0.00609 -0.00128 0.00914 0.02270 0.03327 0.03655 0.03944 0.05293 0.05721 0.06347 0.07813 0.08712 0.08918 0.10225 0.11369 0.11881 0.13714 0.14509 0.16411 0.16549 0.17443 0.18749 0.20445 0.20683 0.21107 0.22060 0.23125 0.25033 0.26254 0.29497 0.31189 0.33505 0.34139 0.37293 0.41255 0.49714 0.51662 0.53377 0.54691 0.56437 0.58122 0.61424 0.62654 0.67120 0.70350 0.76315 0.80043 0.81574 0.82294 0.84212 0.86375 0.88304 0.89717 0.90846 0.95183 0.97173 0.97401 1.00303 1.00514 1.02662 1.05806 1.06691 1.10692 1.13576 1.16737 1.18986 1.19957 1.22689 1.38219 1.40341 1.43272 1.43933 1.46709 1.53374 1.54224 1.55822 1.56326 1.57391 1.60453 1.62734 1.63704 1.68249 1.73142 1.73772 1.74551 1.79461 1.82569 1.86834 1.88976 1.93411 1.94380 1.96324 1.97737 1.99769 2.04134 2.05074 2.06555 2.09705 2.16622 2.17994 2.18987 2.21297 2.25945 2.27320 2.28728 2.32893 2.38959 2.42773 2.44266 2.45882 2.47406 2.56481 2.57270 2.61014 2.64193 2.67374 2.68357 2.73442 2.76060 2.78534 2.79340 2.84665 2.96742 3.02951 3.12896 3.14996 3.21472 3.27392 3.30567 3.32198 3.32907 3.36059 3.43080 3.45398 4.00665 4.12110 4.22847 4.36870 4.42939 4.60100 5.43065 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N C H H H O H H C H H C H H F 0.152436 0.056025 -0.476826 0.266827 0.256178 0.289880 -0.743031 0.408003 0.404402 -0.248524 0.254014 0.279608 0.011197 0.167062 0.188166 -0.265417 1.00000 -3.0983 4.3207 -0.0081 5.3167 -22.3572 -30.9864 -34.6480 7.8241 1.1177 -0.5071 6.9733 -1.6559 -5.3175 7.8241 1.1177 -0.5071 -5.4290 42.4014 -0.3061 20.3432 29.6545 3.1987 6.2817 0.8067 2.8377 1.9022 -317.8808 -669.7905 -67.7479 25.5343 7.3408 108.8440 -7.7239 7.4217 3.6294 -109.5780 -63.7145 -115.7366 7.1716 0.3739 14.4025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97.0473032 AuxInfo=1/0/N:1;3;10;13;16;2;7;4;5;6;8;9;11;12;14;15/rA:16nC0N0C0H0H0H0O0H0H0C0H0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;/rC:-.5029,.6116,-.1196;-.5751,1.7743,.1709;-2.1618,.7035,.0258;-2.4676,.3862,-.9724;-2.3561,.009,.8432;-2.623,1.6679,.2527;1.783,2.1485,.0625;2.0459,2.7766,-.6193;2.1555,2.4864,.8843;.2696,-.5878,-.4976;.0436,-.8083,-1.5472;1.32,-.2945,-.4128;-.0407,-1.8172,.3716;-1.085,-2.1303,.2753;.2021,-1.6361,1.4225;.7571,-2.8292,-.097; 0.000000 1.200679 0.000000 1.667827 1.919712 0.000000 2.153647 2.610679 1.091163 0.000000 2.173625 2.596204 1.090053 1.857722 0.000000 2.397753 2.052254 1.092778 1.779837 1.780913 0.000000 2.760522 2.390043 4.201265 4.716366 4.724318 4.436154 0.000000 3.381291 2.915235 4.734802 5.119569 5.401489 4.877270 0.963565 0.000000 3.404390 2.910717 4.749207 5.406609 5.147241 4.889048 0.963502 1.535314 0.000000 1.475831 2.596180 2.802324 2.943824 3.008038 3.744046 3.176758 3.806491 3.862308 0.000000 2.086275 3.162975 3.102170 2.839531 3.484351 4.059719 3.789348 4.209640 4.607311 1.096071 0.000000 2.056628 2.865675 3.648460 3.888716 3.896634 4.454290 2.531513 3.162414 3.180251 1.093915 1.783252 0.000000 2.520687 3.636632 3.312505 3.542726 2.986457 4.339142 4.375917 5.141869 4.858775 1.537233 2.169519 2.187605 0.000000 2.830614 3.939115 3.041713 3.130607 2.552447 4.097774 5.155436 5.888945 5.673220 2.193439 2.518493 3.102831 1.094423 0.000000 2.815446 3.714988 3.607259 4.117287 3.096214 4.501715 4.321089 5.199982 4.593498 2.188572 3.086954 2.533346 1.093692 1.793561 0.000000 3.664311 4.799934 4.584270 4.637227 4.316519 5.636612 5.084872 5.775700 5.583417 2.328522 2.587766 2.615636 1.371235 2.005141 2.010107 0.000000 2.9836893 1.3946597 0.9989539 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= 178 178 178 178 178 MxSgAt= 16 MxSgA2= 16. 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= 178 RedAO= T EigKep= 3.10D-05 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 178 178 178 178 178 MxSgAt= 16 MxSgA2= 16. 1 Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. 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= 2952789674 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=256685579. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 8.24D-15 1.96D-09 XBig12= 1.23D-01 1.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.24D-15 1.96D-09 XBig12= 2.10D-02 3.78D-02. 45 vectors produced by pass 2 Test12= 8.24D-15 1.96D-09 XBig12= 5.69D-04 5.72D-03. 45 vectors produced by pass 3 Test12= 8.24D-15 1.96D-09 XBig12= 5.69D-06 3.29D-04. 45 vectors produced by pass 4 Test12= 8.24D-15 1.96D-09 XBig12= 2.75D-08 1.83D-05. 45 vectors produced by pass 5 Test12= 8.24D-15 1.96D-09 XBig12= 1.25D-10 1.75D-06. 38 vectors produced by pass 6 Test12= 8.24D-15 1.96D-09 XBig12= 7.14D-13 1.10D-07. 8 vectors produced by pass 7 Test12= 8.24D-15 1.96D-09 XBig12= 8.85D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 316 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 71.237 5.171 70.993 -0.299 4.771 51.202 -1.21895625e+00 1.69989146e+00 -3.19704032e-03 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 7 6 1 1 1 8 1 1 6 1 1 6 1 1 9 0.000021178 -0.003213516 0.001176348 0.001525879 0.000431965 -0.000419426 -0.000440260 -0.000634682 -0.000014797 -0.000115581 0.000098272 -0.000173296 -0.000838660 0.000564154 0.000220517 -0.000085733 0.000130374 0.000084359 -0.001242636 -0.000402146 0.000177105 0.000105045 0.000126529 -0.000329009 0.000246257 0.000045257 0.000150622 -0.000484170 0.007989580 -0.003181200 0.000205419 -0.002190527 0.000082979 0.001196470 -0.002291557 0.001068282 -0.008106238 0.005300577 0.007987581 -0.002775220 0.001890338 -0.000662456 -0.000348944 0.002775094 0.001773139 0.011137194 -0.010619714 -0.007940747 0.011137194 0.003491451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -387.195571034316 -387.195602040850 -0.000031006533 -387.195603888031 -0.000001847181 -387.195603914325 -0.000000026294 -387.195603948269 -0.000000033945 -387.195603949398 -0.000000001129 -387.195603949601 -0.000000000202 -387.195603949633 -0.000000000032 -387.195603949631 0.000000000002 -387.195603950 9 3.838681510070e+02 -1.501487553451e+03 4.277337400758e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=256797110. IVT= 116838 IEndB= 116838 NGot= 2952790016 MDV= 2698860487 LenX= 2698860487 LenY= 2698828362 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT1700.200S Sat Dec 7 08:27:33 2024 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 10 13 16 C N C O C C F 0.152436 0.056025 0.336059 0.069373 0.285098 0.366425 -0.265417 1.00000 -10.55649 -10.53165 -1.46167 -1.31621 -1.28609 -1.09565 -1.03378 -0.94166 -0.83442 -0.79424 -0.78983 -0.77346 -0.75933 -0.74724 -0.72878 -0.70734 -0.70473 -0.67265 -0.65288 -0.64729 -0.59748 -0.58896 -0.57107 -0.22321 -0.15213 -0.08253 -0.07041 -0.04948 -0.04443 -0.03950 -0.02242 -0.01671 -0.00768 -0.00088 0.00707 0.02181 0.03356 0.03522 0.03948 0.05270 0.05773 0.06234 0.07812 0.08613 0.09067 0.10425 0.11253 0.11588 0.13560 0.14631 0.16047 0.16517 0.17032 0.18832 0.20414 0.20786 0.21212 0.22227 0.23168 0.24715 0.25987 0.29099 0.31095 0.33435 0.34266 0.37112 0.41007 0.49589 0.51248 0.53208 0.54585 0.56050 0.58340 0.61200 0.62228 0.67395 0.70086 0.76840 0.79730 0.81500 0.82229 0.84425 0.86249 0.88113 0.89931 0.90953 0.94693 0.96880 0.97405 1.00389 1.00796 1.02284 1.06632 1.07215 1.11163 1.13550 1.16609 1.18346 1.19705 1.22768 1.37246 1.40663 1.43563 1.44062 1.47878 1.53404 1.54174 1.55578 1.56198 1.57447 1.60606 1.62636 1.63962 1.68027 1.73097 1.73392 1.74912 1.78890 1.82294 1.86414 1.88850 1.93381 1.93494 1.95910 1.96973 1.98130 2.02764 2.04911 2.05709 2.09330 2.16562 2.18068 2.18770 2.21167 2.25710 2.27154 2.29006 2.32593 2.39853 2.42306 2.44523 2.46186 2.46822 2.56669 2.57689 2.60153 2.64488 2.65221 2.67725 2.72993 2.74924 2.78555 2.79513 2.84811 2.97015 3.03391 3.11633 3.14378 3.20580 3.26980 3.30503 3.32051 3.32545 3.34933 3.43255 3.45580 4.00718 4.11848 4.22759 4.36608 4.42957 4.59961 5.42072 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N C H H H O H H C H H C H H F 0.168025 0.054021 -0.483152 0.267575 0.259543 0.292958 -0.752345 0.405523 0.403146 -0.263575 0.258215 0.282816 0.017206 0.168715 0.193371 -0.272043 1.00000 -1.25779097e+00 1.67374851e+00 2.64182899e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1970 4.2542 0.0671 5.3220 -21.7586 -31.5078 -34.7149 7.7458 0.8736 -1.0508 7.5685 -2.1807 -5.3878 7.7458 0.8736 -1.0508 -5.0581 41.9756 -0.1819 20.1638 30.4313 3.1084 6.4883 0.8048 3.2255 1.2301 -314.6667 -685.8411 -65.3072 26.6800 9.0107 108.3688 -13.9377 8.8974 -0.9405 -109.4842 -63.8244 -116.4738 5.1038 1.5775 14.8627 0 -387.1956039 7.186E-9 1.284E-5 5.6269892,-1.6212976,-4.0056916,5.7588415,0.6495099,-0.7812109 C01 [X(C4H9F1N1O1)] -1.2469452 1.6716901 0.0386785 0.000006927 0.000010454 -0.000022474 0.000003784 -0.000011429 0.000008185 -0.000001776 0.000006209 -0.000021920 0.000012652 0.000005953 -0.000022732 -0.000011762 0.000004225 -0.000021240 0.000002634 0.000006324 -0.000018304 0.000001944 -0.000003616 0.000023858 0.000011302 -0.000003801 0.000029493 -0.000005298 -0.000008073 0.000028008 0.000004018 -0.000000947 0.000019967 0.000011894 -0.000000695 -0.000001214 0.000005534 0.000002136 0.000012133 -0.000019213 0.000012413 0.000003393 -0.000008549 -0.000000086 -0.000016322 -0.000020855 -0.000004353 0.000001542 0.000006766 -0.000014713 -0.000002371 97.0473032 AuxInfo=1/0/N:1;3;10;13;16;2;7;4;5;6;8;9;11;12;14;15/rA:16nC0N0C0H0H0H0O0H0H0C0H0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;/rC:-.5029,.6116,-.1196;-.5751,1.7743,.1709;-2.1618,.7035,.0258;-2.4676,.3862,-.9724;-2.3561,.009,.8432;-2.623,1.6679,.2527;1.783,2.1485,.0625;2.0459,2.7766,-.6193;2.1555,2.4864,.8843;.2696,-.5878,-.4976;.0436,-.8083,-1.5472;1.32,-.2945,-.4128;-.0407,-1.8172,.3716;-1.085,-2.1303,.2753;.2021,-1.6361,1.4225;.7571,-2.8292,-.097; Gaussian 09 GINC-KIMIK2169 EGARCIAP opt freq EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97.0473032 AuxInfo=1/0/N:1;3;10;13;16;2;7;4;5;6;8;9;11;12;14;15/rA:16nC0N0C0H0H0H0O0H0H0C0H0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;/rC:-.5029,.6116,-.1196;-.5751,1.7743,.1709;-2.1618,.7035,.0258;-2.4676,.3862,-.9724;-2.3561,.009,.8432;-2.623,1.6679,.2527;1.783,2.1485,.0625;2.0459,2.7766,-.6193;2.1555,2.4864,.8843;.2696,-.5878,-.4976;.0436,-.8083,-1.5472;1.32,-.2945,-.4128;-.0407,-1.8172,.3716;-1.085,-2.1303,.2753;.2021,-1.6361,1.4225;.7571,-2.8292,-.097; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 14 12 1 1 1 16 1 1 12 1 1 12 1 1 19 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 18.9984033 0 2 0 1 1 1 0 1 1 0 1 1 0 1 1 1 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -6.7500000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-17235.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 3 3 3 7 7 10 10 10 13 13 13 2 3 10 7 4 5 6 8 9 11 12 13 14 15 16 1.2007 1.6678 1.4758 2.39 1.0912 1.0901 1.0928 0.9636 0.9635 1.0961 1.0939 1.5372 1.0944 1.0937 1.3712 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 3 1 1 1 1 4 4 5 2 2 8 1 1 1 11 11 12 10 10 10 14 14 15 1 1 1 2 3 3 3 3 3 3 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 3 10 10 7 4 5 6 5 6 6 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 82.2803 151.7012 125.9958 94.6627 100.5419 101.9808 119.1118 116.792 109.1679 109.3475 113.7882 113.4341 105.6343 107.5045 105.3548 113.5471 109.0316 109.8157 111.3767 111.814 111.4677 106.2349 110.1063 108.3024 108.7491 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|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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 3 10 2 2 2 10 10 10 2 2 2 3 3 3 1 1 2 1 1 1 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 10 10 10 10 10 10 10 10 10 2 2 3 3 3 3 3 3 10 10 10 10 10 10 7 7 8 13 13 13 13 13 13 13 13 13 7 7 4 5 6 4 5 6 11 12 13 11 12 13 8 9 9 14 15 16 14 15 16 14 15 16 -179.4037 -1.5166 121.6164 -117.8401 2.5453 -57.1457 63.3978 -176.2168 -109.2708 6.9086 129.0486 68.1409 -175.6797 -53.5397 116.7701 -122.4288 125.0769 62.5086 -61.2217 -179.5317 -57.8746 178.3952 60.0852 -178.7559 57.5138 -60.7962 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|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 7.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. saddle point 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. -0.01351 0.00089 0.00190 0.00337 0.00393 0.00656 0.00723 0.01325 0.02170 0.03327 0.03806 0.04269 0.05130 0.05158 0.05719 0.07427 0.07747 0.09382 0.10079 0.10309 0.11960 0.13568 0.14638 0.15282 0.16167 0.16739 0.17323 0.24031 0.27874 0.29417 0.32440 0.34218 0.34292 0.34454 0.35244 0.35382 0.35668 0.35915 0.42449 0.55003 0.55901 0.99249 R4 A1 A2 A4 R2 1 -0.73730 0.31592 -0.29782 0.28769 -0.27616 A7 D17 A11 A5 A6 Angle between quadratic step and forces= 75.17 degrees. 1 2 0.00041514 0.00000015 0.00000012 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.26895 3.15174 2.78892 4.51653 2.06200 2.05990 2.06505 1.82087 1.82075 2.07127 2.06720 2.90495 2.06816 2.06678 2.59126 1.43606 2.64769 2.19904 1.65218 1.75479 1.77990 2.07889 2.03841 1.90534 1.90847 1.98598 1.97980 1.84367 1.87631 1.83879 1.98177 1.90296 1.91665 1.94389 1.95152 1.94548 1.85415 1.92172 1.89023 1.89803 -3.13118 -0.02647 2.12261 -2.05670 0.04442 -0.99738 1.10650 -3.07556 -1.90714 0.12058 2.25232 1.18928 -3.06619 -0.93444 2.03802 -2.13679 2.18300 1.09098 -1.06852 -3.13342 -1.01010 3.11358 1.04868 -3.11988 1.00381 -1.06109 -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 0.00002 -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 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00001 0.00008 -0.00002 -0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00008 0.00002 0.00007 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00021 0.00016 0.00000 0.00008 -0.00006 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00005 -0.00004 0.00002 -0.00002 -0.00001 0.00028 0.00086 -0.00003 -0.00002 -0.00005 -0.00037 -0.00036 -0.00039 -0.00083 -0.00083 -0.00087 -0.00011 -0.00011 -0.00015 0.00017 0.00014 0.00007 0.00077 0.00071 0.00073 0.00068 0.00063 0.00064 0.00070 0.00064 0.00065 -0.00001 0.00008 -0.00002 -0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00008 0.00002 0.00007 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00021 0.00016 0.00000 0.00008 -0.00006 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00005 -0.00004 0.00002 -0.00002 -0.00001 0.00028 0.00086 -0.00003 -0.00002 -0.00005 -0.00037 -0.00036 -0.00039 -0.00083 -0.00083 -0.00087 -0.00011 -0.00011 -0.00015 0.00017 0.00014 0.00007 0.00077 0.00071 0.00073 0.00068 0.00063 0.00064 0.00070 0.00064 0.00065 2.26894 3.15181 2.78889 4.51645 2.06200 2.05990 2.06505 1.82087 1.82075 2.07128 2.06721 2.90495 2.06816 2.06678 2.59131 1.43599 2.64770 2.19911 1.65217 1.75476 1.77991 2.07889 2.03842 1.90537 1.90845 1.98577 1.97996 1.84367 1.87639 1.83873 1.98176 1.90295 1.91663 1.94390 1.95152 1.94552 1.85411 1.92174 1.89022 1.89802 -3.13091 -0.02561 2.12258 -2.05672 0.04437 -0.99775 1.10614 -3.07596 -1.90796 0.11975 2.25146 1.18917 -3.06630 -0.93459 2.03819 -2.13665 2.18308 1.09175 -1.06781 -3.13269 -1.00942 3.11421 1.04932 -3.11918 1.00445 -1.06044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001311 0.000415 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.129970e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 3 3 3 7 7 10 10 10 13 13 13 2 3 10 7 4 5 6 8 9 11 12 13 14 15 16 1.2007 1.6678 1.4758 2.39 1.0912 1.0901 1.0928 0.9636 0.9635 1.0961 1.0939 1.5372 1.0944 1.0937 1.3712 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 3 1 1 1 1 4 4 5 2 2 8 1 1 1 11 11 12 10 10 10 14 14 15 1 1 1 2 3 3 3 3 3 3 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 3 10 10 7 4 5 6 5 6 6 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 82.2803 151.7012 125.9958 94.6627 100.5419 101.9808 119.1118 116.792 109.1679 109.3475 113.7882 113.4341 105.6343 107.5045 105.3548 113.5471 109.0316 109.8157 111.3767 111.814 111.4677 106.2349 110.1063 108.3024 108.7491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 3 10 2 2 2 10 10 10 2 2 2 3 3 3 1 1 2 1 1 1 11 11 11 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 10 10 10 10 10 10 10 10 2 2 3 3 3 3 3 3 10 10 10 10 10 10 7 7 8 13 13 13 13 13 13 13 13 7 7 4 5 6 4 5 6 11 12 13 11 12 13 8 9 9 14 15 16 14 15 16 14 15 -179.4037 -1.5166 121.6164 -117.8401 2.5453 -57.1457 63.3978 -176.2168 -109.2708 6.9086 129.0486 68.1409 -175.6797 -53.5397 116.7701 -122.4288 125.0769 62.5086 -61.2217 -179.5317 -57.8746 178.3952 60.0852 -178.7559 57.5138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0073383987 0.000000 1.200679 0.000000 1.667827 1.919712 0.000000 2.153647 2.610679 1.091163 0.000000 2.173625 2.596204 1.090053 1.857722 0.000000 2.397753 2.052254 1.092778 1.779837 1.780913 0.000000 2.760522 2.390043 4.201265 4.716366 4.724318 4.436154 0.000000 3.381291 2.915235 4.734802 5.119569 5.401489 4.877270 0.963565 0.000000 3.404390 2.910717 4.749207 5.406609 5.147241 4.889048 0.963502 1.535314 0.000000 1.475831 2.596180 2.802324 2.943824 3.008038 3.744046 3.176758 3.806491 3.862308 0.000000 2.086275 3.162975 3.102170 2.839531 3.484351 4.059719 3.789348 4.209640 4.607311 1.096071 0.000000 2.056628 2.865675 3.648460 3.888716 3.896634 4.454290 2.531513 3.162414 3.180251 1.093915 1.783252 0.000000 2.520687 3.636632 3.312505 3.542726 2.986457 4.339142 4.375917 5.141869 4.858775 1.537233 2.169519 2.187605 0.000000 2.830614 3.939115 3.041713 3.130607 2.552447 4.097774 5.155436 5.888945 5.673220 2.193439 2.518493 3.102831 1.094423 0.000000 2.815446 3.714988 3.607259 4.117287 3.096214 4.501715 4.321089 5.199982 4.593498 2.188572 3.086954 2.533346 1.093692 1.793561 0.000000 3.664311 4.799934 4.584270 4.637227 4.316519 5.636612 5.084872 5.775700 5.583417 2.328522 2.587766 2.615636 1.371235 2.005141 2.010107 0.000000 2.9836893 1.3946597 0.9989539 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= 178 RedAO= T EigKep= 3.10D-05 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 178 178 178 178 178 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -387.195603949637 -387.195603950 1 3.838681507091e+02 -1.501487553157e+03 4.277337400800e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=256797110. IVT= 116838 IEndB= 116838 NGot= 2952790016 MDV= 2698860487 LenX= 2698860487 LenY= 2698828362 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 2952789674 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=256685579. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 8.24D-15 1.96D-09 XBig12= 2.87D+01 2.54D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.24D-15 1.96D-09 XBig12= 6.12D+00 4.62D-01. 48 vectors produced by pass 2 Test12= 8.24D-15 1.96D-09 XBig12= 1.81D-01 5.01D-02. 48 vectors produced by pass 3 Test12= 8.24D-15 1.96D-09 XBig12= 1.74D-03 4.83D-03. 48 vectors produced by pass 4 Test12= 8.24D-15 1.96D-09 XBig12= 9.26D-06 4.82D-04. 48 vectors produced by pass 5 Test12= 8.24D-15 1.96D-09 XBig12= 4.33D-08 2.80D-05. 36 vectors produced by pass 6 Test12= 8.24D-15 1.96D-09 XBig12= 2.29D-10 2.48D-06. 5 vectors produced by pass 7 Test12= 8.24D-15 1.96D-09 XBig12= 1.15D-12 1.59D-07. 3 vectors produced by pass 8 Test12= 8.24D-15 1.96D-09 XBig12= 9.79D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.00D-15 Solved reduced A of dimension 332 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.075 3.797 65.969 -0.848 2.268 45.216 70.227 4.106 70.896 -0.662 4.749 51.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT933.200S Sat Dec 7 08:28:52 2024 -10.55649 -10.53165 -1.46167 -1.31621 -1.28609 -1.09565 -1.03378 -0.94166 -0.83442 -0.79424 -0.78983 -0.77346 -0.75933 -0.74724 -0.72878 -0.70734 -0.70473 -0.67265 -0.65288 -0.64729 -0.59748 -0.58896 -0.57107 -0.22321 -0.15213 -0.08253 -0.07041 -0.04948 -0.04443 -0.03950 -0.02242 -0.01671 -0.00768 -0.00088 0.00707 0.02181 0.03356 0.03522 0.03948 0.05270 0.05773 0.06234 0.07812 0.08613 0.09067 0.10425 0.11253 0.11588 0.13560 0.14631 0.16047 0.16517 0.17032 0.18832 0.20414 0.20786 0.21212 0.22227 0.23168 0.24715 0.25987 0.29099 0.31095 0.33435 0.34266 0.37112 0.41007 0.49589 0.51248 0.53208 0.54585 0.56050 0.58340 0.61200 0.62228 0.67395 0.70086 0.76840 0.79730 0.81500 0.82229 0.84425 0.86249 0.88113 0.89931 0.90953 0.94693 0.96880 0.97405 1.00389 1.00796 1.02284 1.06632 1.07215 1.11163 1.13550 1.16609 1.18346 1.19705 1.22768 1.37246 1.40663 1.43563 1.44062 1.47878 1.53404 1.54174 1.55578 1.56198 1.57447 1.60606 1.62636 1.63962 1.68027 1.73097 1.73392 1.74912 1.78890 1.82294 1.86414 1.88850 1.93381 1.93494 1.95910 1.96973 1.98130 2.02764 2.04911 2.05709 2.09330 2.16562 2.18068 2.18770 2.21167 2.25710 2.27154 2.29006 2.32593 2.39853 2.42306 2.44523 2.46186 2.46822 2.56669 2.57689 2.60153 2.64488 2.65221 2.67725 2.72993 2.74924 2.78555 2.79513 2.84811 2.97015 3.03391 3.11633 3.14378 3.20580 3.26980 3.30503 3.32051 3.32545 3.34933 3.43255 3.45580 4.00718 4.11848 4.22759 4.36608 4.42957 4.59961 5.42072 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N C H H H O H H C H H C H H F 0.168025 0.054021 -0.483152 0.267575 0.259543 0.292958 -0.752345 0.405523 0.403146 -0.263575 0.258215 0.282816 0.017206 0.168715 0.193371 -0.272043 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 10 13 16 C N C O C C F 0.168025 0.054021 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