Gaussian 09 GINC-KIMIK2167 EGARCIAP opt freq EM64L-G09RevD.01 7-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 17 17 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FOpt #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 90.0596 1 1 AuxInfo=1/0/N:1;6;10;13;14;2;3;4;5;7;8;9;11;12;15;16;17/rA:17nC0N0O0H0H0C0H0H0H0C0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.6348,.5039,-.1054;1.8282,.1756,.1874;1.961,-1.4654,.1127;2.661,-1.612,-.5489;2.3339,-1.699,.9819;.5027,2.0074,-.0338;.0831,2.3593,-.9801;-.1916,2.2538,.7737;1.4579,2.4996,.1506;-.5421,-.3377,-.5068;-.6815,-.1472,-1.579;-.3045,-1.3948,-.3912;-1.8303,.0244,.2553;-2.9606,-.6545,.1155;-1.737,.8907,.924;-3.8793,-.3962,.659;-3.0539,-1.5207,-.5532; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6017.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 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=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 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=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 1/14=-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 10 11 12 13 14 15 16 17 12 14 16 1 1 12 1 1 1 12 1 1 12 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R16 1 1 1 2 3 3 6 6 6 10 10 10 13 13 14 14 2 6 10 3 4 5 7 8 9 11 12 13 14 15 16 17 1.2719 1.511 1.5015 1.648 0.9743 0.9742 1.0934 1.0931 1.0902 1.0979 1.0895 1.54 1.3259 1.0983 1.0983 1.0983 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 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 6 1 2 2 4 1 1 1 7 7 8 1 1 1 11 11 12 10 10 14 13 13 16 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 6 10 10 3 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 14 15 15 16 17 17 109.1482 130.7106 120.1259 108.8002 103.7945 103.2468 107.1526 108.2265 108.3518 112.3705 108.8508 109.7113 109.2593 105.2664 110.1543 113.0507 107.4385 109.6478 110.9821 122.7159 114.5661 122.718 122.7159 122.718 114.5661 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|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 D22 D23 D24 D25 D26 D27 6 10 2 2 2 10 10 10 2 2 2 6 6 6 1 1 2 1 1 11 11 12 12 10 10 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 10 10 10 10 10 10 13 13 13 13 2 2 6 6 6 6 6 6 10 10 10 10 10 10 3 3 4 13 13 13 13 13 13 14 14 14 14 3 3 7 8 9 7 8 9 11 12 13 11 12 13 4 5 5 14 15 14 15 14 15 16 17 16 17 179.7684 -1.689 126.9822 -115.1369 5.6819 -51.7405 66.1404 -173.0408 -107.2647 8.2714 133.0708 71.1434 -173.3205 -48.5211 121.4561 -126.8421 108.8271 -175.4548 4.5464 67.4309 -112.5679 -51.1062 128.8951 -179.9988 0.0016 -0.0002 -179.9998 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|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 78 102 0.10000e-02 0.10000e-05 F 17 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= 183 RedAO= T EigKep= 1.55D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Berny optimization. local minimum Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00448 0.00558 0.00595 0.01099 0.01661 0.02297 0.03366 0.03575 0.03917 0.05598 0.06453 0.07019 0.07550 0.09635 0.11045 0.12070 0.12518 0.13652 0.15304 0.15681 0.16066 0.16118 0.16187 0.16351 0.17647 0.22328 0.23638 0.25337 0.27924 0.31070 0.32576 0.33883 0.33948 0.34138 0.34342 0.34426 0.34709 0.34801 0.35285 0.37479 0.41398 0.52545 0.61640 0.69011 0.99993 -2.58978951e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D27 2.41700 2.82910 2.85463 2.89332 1.83810 1.91234 2.06865 2.06773 2.05974 2.06579 2.07252 2.86544 2.52978 2.05759 2.05069 2.05758 1.97901 2.19868 2.10524 1.91308 1.82017 1.94617 1.95880 1.89355 1.90536 1.95244 1.88413 1.91205 1.91494 1.89456 1.90036 1.94224 1.87273 1.91586 1.93629 2.16751 2.02837 2.08713 2.10921 2.12824 2.04439 -3.09889 0.06659 2.13172 -2.10227 0.02053 -1.03234 1.01685 3.13965 3.08265 -1.16713 0.97246 -0.03346 1.99995 -2.14365 -2.91095 -0.79332 2.10923 -2.13326 1.02875 2.05227 -1.06890 -0.01450 -3.13568 -3.11093 -0.02673 0.00960 3.09380 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00002 0.00000 0.00009 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 -0.00007 0.00004 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00007 -0.00005 0.00001 -0.00004 -0.00003 -0.00002 -0.00003 0.00005 0.00004 0.00003 -0.00007 -0.00002 -0.00004 0.00014 0.00013 0.00013 0.00017 0.00015 0.00015 0.00002 0.00010 0.00008 0.00000 0.00007 0.00005 0.00006 0.00008 -0.00001 -0.00009 -0.00018 -0.00009 -0.00017 -0.00006 -0.00014 -0.00007 -0.00002 0.00002 0.00007 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00015 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00006 0.00001 -0.00001 -0.00002 -0.00003 0.00004 -0.00006 0.00001 -0.00004 -0.00015 -0.00018 -0.00002 0.00006 -0.00011 0.00005 -0.00001 0.00005 -0.00005 0.00009 -0.00002 -0.00025 0.00007 0.00012 0.00000 0.00004 0.00005 -0.00009 -0.00001 -0.00001 0.00000 -0.00006 0.00042 0.00054 0.00050 0.00040 0.00008 0.00004 -0.00006 -0.00003 0.00010 -0.00008 0.00048 0.00061 0.00043 -0.00034 -0.00056 -0.00033 -0.00001 0.00019 -0.00004 0.00016 -0.00021 -0.00001 0.00021 -0.00027 0.00001 -0.00047 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00024 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00007 0.00002 -0.00001 0.00000 -0.00001 0.00007 -0.00013 0.00004 -0.00004 -0.00015 -0.00021 0.00001 0.00005 -0.00009 0.00004 -0.00003 0.00008 -0.00005 0.00013 0.00005 -0.00030 0.00009 0.00008 -0.00003 0.00002 0.00002 -0.00004 0.00003 0.00003 -0.00007 -0.00008 0.00038 0.00068 0.00063 0.00053 0.00025 0.00019 0.00009 0.00000 0.00019 0.00000 0.00048 0.00068 0.00049 -0.00028 -0.00047 -0.00034 -0.00011 0.00001 -0.00013 -0.00002 -0.00027 -0.00016 0.00014 -0.00029 0.00003 -0.00040 2.41699 2.82910 2.85465 2.89333 1.83810 1.91257 2.06863 2.06775 2.05974 2.06577 2.07249 2.86551 2.52980 2.05758 2.05069 2.05757 1.97909 2.19856 2.10529 1.91305 1.82002 1.94596 1.95881 1.89360 1.90528 1.95248 1.88410 1.91213 1.91488 1.89469 1.90041 1.94194 1.87281 1.91594 1.93626 2.16753 2.02838 2.08709 2.10923 2.12827 2.04432 -3.09897 0.06697 2.13239 -2.10165 0.02105 -1.03210 1.01705 3.13975 3.08265 -1.16694 0.97245 -0.03297 2.00063 -2.14317 -2.91124 -0.79379 2.10889 -2.13336 1.02876 2.05215 -1.06892 -0.01477 -3.13583 -3.11079 -0.02701 0.00963 3.09340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000013 0.001252 0.000419 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.896799e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 3 3 6 6 6 10 10 10 13 13 14 14 2 6 10 3 4 5 7 8 9 11 12 13 14 15 16 17 1.279 1.4971 1.5106 1.5311 0.9727 1.012 1.0947 1.0942 1.09 1.0932 1.0967 1.5163 1.3387 1.0888 1.0852 1.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 2 2 4 1 1 1 7 7 8 1 1 1 11 11 12 10 10 14 13 13 16 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 6 10 10 3 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 14 15 15 16 17 17 113.389 125.9753 120.6216 109.6116 104.2879 111.5071 112.2309 108.4924 109.1692 111.8666 107.9527 109.5525 109.7178 108.5504 108.8828 111.2819 107.2995 109.7708 110.9411 124.1893 116.2168 119.5837 120.8487 121.9393 117.1348 -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 D26 6 10 2 2 2 10 10 10 2 2 2 6 6 6 1 1 2 1 1 11 11 12 12 10 10 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 10 10 10 10 10 10 13 13 13 2 2 6 6 6 6 6 6 10 10 10 10 10 10 3 3 4 13 13 13 13 13 13 14 14 14 3 3 7 8 9 7 8 9 11 12 13 11 12 13 4 5 5 14 15 14 15 14 15 16 17 16 -177.5536 3.8152 122.1383 -120.4514 1.1762 -59.1489 58.2614 179.889 176.623 -66.8715 55.7177 -1.917 114.5884 -122.8223 -166.7854 -45.4539 120.8498 -122.2266 58.9433 117.5866 -61.2434 -0.831 -179.6611 -178.243 -1.5313 0.5501 -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|-DE/DX = 0.0 1 Grimme-D2 -0.0078008708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:1;6;10;13;14;2;3;4;5;7;8;9;11;12;15;16;17/rA:17nC0N0O0H0H0C0H0H0H0C0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.6348,.5039,-.1054;1.8282,.1756,.1874;1.961,-1.4654,.1127;2.661,-1.612,-.5489;2.3339,-1.699,.982;.5027,2.0074,-.0338;.0831,2.3593,-.9801;-.1916,2.2538,.7737;1.4579,2.4996,.1506;-.5421,-.3377,-.5068;-.6815,-.1472,-1.579;-.3045,-1.3948,-.3912;-1.8303,.0244,.2553;-2.9606,-.6545,.1155;-1.737,.8906,.924;-3.8793,-.3962,.659;-3.0539,-1.5207,-.5532; 0.000000 1.271864 0.000000 2.384255 1.648038 0.000000 2.962947 2.104989 0.974290 0.000000 2.986942 2.097845 0.974223 1.567868 0.000000 1.511003 2.271895 3.769455 4.245418 4.257022 0.000000 2.124174 3.029372 4.398809 4.754199 5.038397 1.093391 0.000000 2.125546 2.956768 4.347806 4.983069 4.695315 1.093064 1.778373 0.000000 2.173859 2.353615 3.996966 4.340686 4.368782 1.090229 1.785557 1.780317 0.000000 1.501493 2.522552 2.814396 3.447447 3.512864 2.610555 2.808755 2.911792 3.533021 0.000000 2.080364 3.085842 3.403290 3.791915 4.249551 2.903817 2.688076 3.397010 3.817530 1.097877 0.000000 2.137503 2.710878 2.321944 2.977591 2.989814 3.514849 3.819729 3.831688 4.308754 1.089546 1.763347 0.000000 2.537090 3.662231 4.076055 4.847315 4.564928 3.075495 3.261803 2.814968 4.116970 1.540000 2.171153 2.181820 0.000000 3.783857 4.860695 4.987967 5.741106 5.465620 4.370630 4.421290 4.069233 5.428840 2.517311 2.884936 2.803504 1.325916 0.000000 2.614349 3.710061 4.459232 5.270215 4.825106 2.679703 3.015927 2.066154 3.659802 2.232508 2.907956 3.000859 1.098263 2.130353 0.000000 4.666033 5.755417 5.962490 6.761130 6.356524 5.045726 5.097128 4.542555 6.093417 3.535505 3.911087 3.857403 2.130336 1.098267 2.513117 0.000000 4.231561 5.221137 5.059230 5.715603 5.605037 5.036547 5.007784 4.919375 6.083925 2.776850 2.926960 2.757054 2.130353 1.098263 3.119474 1.848052 0.000000 3.8137330 1.5795422 1.1794607 -10.45972 -10.43667 -1.44249 -1.23705 -1.06461 -1.00927 -0.96366 -0.92343 -0.85297 -0.80970 -0.78549 -0.76847 -0.71969 -0.69661 -0.67195 -0.66028 -0.64991 -0.64316 -0.61086 -0.60423 -0.56761 -0.48483 -0.17657 -0.13599 -0.09920 -0.07101 -0.04357 -0.03781 -0.02869 -0.01182 -0.00632 -0.00573 0.00164 0.01352 0.02252 0.02591 0.03592 0.04409 0.04533 0.05548 0.06153 0.07604 0.07991 0.08678 0.10080 0.10562 0.10679 0.12259 0.13059 0.13823 0.14540 0.15426 0.16194 0.16793 0.17579 0.18898 0.19339 0.20015 0.22172 0.22496 0.25452 0.25617 0.27222 0.29412 0.31105 0.33773 0.34829 0.41992 0.54193 0.55692 0.57071 0.59530 0.60163 0.61675 0.63787 0.65589 0.66759 0.70664 0.72657 0.76066 0.76967 0.79772 0.81760 0.82746 0.84449 0.88766 0.89416 0.89903 0.90216 0.91620 0.94159 0.95560 0.96801 0.99308 1.01090 1.01425 1.03251 1.04820 1.08487 1.11019 1.16037 1.17453 1.22340 1.25011 1.27659 1.30084 1.33847 1.39231 1.39986 1.41989 1.44771 1.50347 1.54733 1.65681 1.66901 1.68552 1.72813 1.73375 1.76320 1.79623 1.85215 1.86528 1.88204 1.95669 1.97911 1.99127 2.00578 2.03567 2.04146 2.05759 2.07313 2.09967 2.12749 2.13518 2.18507 2.24031 2.29921 2.33146 2.34113 2.35331 2.38106 2.39160 2.42961 2.46978 2.51419 2.55012 2.55605 2.56613 2.57873 2.58983 2.64417 2.66854 2.69340 2.74399 2.75800 2.79518 2.84007 2.86416 2.91375 2.96327 3.00436 3.20649 3.21795 3.23118 3.28143 3.34828 3.37009 3.37342 3.39205 3.42306 3.64756 3.96894 4.17374 4.28167 4.33735 4.42449 4.46504 4.62021 4.6595 -2.3409 -0.2723 5.2216 -18.7776 -26.9163 -37.7464 -9.8392 0.3374 -0.0329 9.0358 0.8972 -9.9330 -9.8392 0.3374 -0.0329 34.0542 -6.8578 -1.1877 28.3628 -43.9546 5.1944 11.4146 -5.5148 1.6846 -6.4787 -594.8306 -297.6331 -73.1437 -87.8871 -20.4364 -42.7549 -3.5313 8.6729 -4.3646 -125.4640 -133.8109 -59.0863 3.7928 9.7859 -22.7144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:1;6;10;13;14;2;3;4;5;7;8;9;11;12;15;16;17/rA:17nC0N0O0H0H0C0H0H0H0C0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.5845,.7886,-.2535;1.4564,.0856,.3642;.988,-1.3705,.4323;1.5791,-1.7825,1.0857;.0148,-1.4349,.7022;.9858,2.2213,-.4199;.9889,2.4591,-1.4884;.243,2.8612,.0659;1.972,2.4181,.0004;-.7503,.2991,-.764;-1.2912,1.1472,-1.1919;-.5785,-.4203,-1.5738;-1.5705,-.3235,.3491;-2.0343,-1.5791,.3297;-1.7971,.3202,1.1975;-2.6408,-1.9609,1.1446;-1.8681,-2.2416,-.5183; 0.000000 1.279021 0.000000 2.301014 1.531080 0.000000 3.064823 2.006338 0.972682 0.000000 2.486342 2.122345 1.011965 1.647725 0.000000 1.497097 2.323242 3.691477 4.318468 3.945843 0.000000 2.116422 3.047066 4.284291 4.996599 4.572872 1.094681 0.000000 2.124699 3.043870 4.312333 4.938525 4.348952 1.094195 1.770308 0.000000 2.155189 2.416354 3.938038 4.356289 4.378222 1.089969 1.784656 1.786073 0.000000 1.510605 2.487526 2.690748 3.630480 2.396181 2.612874 2.866225 2.870461 3.533454 0.000000 2.127830 3.331342 3.764507 4.691415 3.458387 2.633321 2.647251 2.621744 3.699381 1.093168 0.000000 2.134733 2.855258 2.716815 3.685603 2.561519 3.279658 3.279456 3.759168 4.127893 1.096730 1.763764 0.000000 2.498787 3.054387 2.765602 3.548357 1.967941 3.688068 4.203557 3.675758 4.492999 1.516328 2.148409 2.165827 0.000000 3.578367 3.867483 3.031207 3.697229 2.087646 4.911848 5.362187 4.997229 5.668943 2.524422 3.209442 2.661904 1.338703 0.000000 2.827904 3.366685 3.346752 3.979056 2.570775 3.738259 4.421628 3.449489 4.476629 2.223407 2.578527 3.116607 1.088828 2.101644 0.000000 4.462899 4.645877 3.744869 4.224087 2.743102 5.752469 6.296383 5.721256 6.462433 3.510619 4.115952 3.743841 2.111772 1.085178 2.432766 0.000000 3.907354 4.152897 3.133584 3.829660 2.384376 5.298255 5.585717 5.553041 6.060359 2.786575 3.502945 2.468684 2.126001 1.088825 3.084112 1.854978 0.000000 4.0364544 1.9921489 1.4493876 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= 183 183 183 183 183 MxSgAt= 17 MxSgA2= 17. 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= 183 RedAO= T EigKep= 4.28D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 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= 183 183 183 183 183 MxSgAt= 17 MxSgA2= 17. 1 1.83320750e+00 -9.20995733e-01 -1.07137811e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 7 8 1 1 6 1 1 1 6 1 1 6 6 1 1 1 -0.001670114 -0.000188970 0.000489654 0.000258182 -0.001092365 -0.000734244 -0.000186783 0.000876618 -0.000022771 0.000051582 0.000046542 -0.000012436 -0.000124964 -0.000152607 0.000301672 0.000628932 0.000322103 -0.000459622 -0.000435069 0.000023535 0.000240246 0.001026437 0.001058245 -0.000619502 0.000115487 -0.000227445 0.000119765 -0.006230643 -0.000053529 0.004308018 -0.000050765 0.000830604 -0.000693491 -0.000541219 -0.000565774 -0.000423588 0.015075682 0.006814250 0.000242608 -0.012494649 -0.006523442 -0.000194313 -0.008195136 -0.008017412 -0.003231869 0.009632858 0.000849345 -0.002911482 0.003140182 0.006000300 0.003601354 0.015075682 0.004067886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -326.081116222980 -326.081116824525 -0.000000601545 -326.081116858197 -0.000000033673 -326.081116864913 -0.000000006715 -326.081116865950 -0.000000001037 -326.081116866066 -0.000000000116 -326.081116866072 -0.000000000007 -326.081116866077 -0.000000000005 -326.081116866 8 3.230852192757e+02 -1.365530228354e+03 4.072294164922e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=286704737. IVT= 122345 IEndB= 122345 NGot= 2952790016 MDV= 2669199940 LenX= 2669199940 LenY= 2669166010 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT4582.200S Sat Dec 7 07:50:08 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C N O H H C H H H C H H C C H H H 0.014255 -0.074119 -0.387898 0.459988 0.457697 -0.478976 0.231968 0.220276 0.229222 -0.355091 0.244713 0.209582 -0.038583 -0.251112 0.149194 0.196329 0.172555 1.00000 -10.48649 -10.47284 -1.45019 -1.22209 -1.09661 -1.02323 -0.98327 -0.93083 -0.86780 -0.84613 -0.78489 -0.76495 -0.73076 -0.71548 -0.70022 -0.67592 -0.65638 -0.63244 -0.61797 -0.61096 -0.58132 -0.53950 -0.14263 -0.12983 -0.10497 -0.07330 -0.04832 -0.04098 -0.03712 -0.02061 -0.01368 -0.00885 0.00059 0.00187 0.00980 0.02039 0.02798 0.03477 0.04058 0.05043 0.05640 0.06796 0.07581 0.08098 0.08939 0.09408 0.12021 0.12519 0.12849 0.13204 0.14156 0.14683 0.15678 0.16811 0.17105 0.18445 0.19163 0.19581 0.21300 0.22107 0.23466 0.26388 0.26799 0.28810 0.30899 0.33638 0.34955 0.37557 0.51414 0.54929 0.55938 0.57301 0.58566 0.59705 0.61939 0.62973 0.65585 0.66747 0.69423 0.71992 0.74306 0.80467 0.83465 0.84293 0.85222 0.86141 0.87754 0.89662 0.91526 0.92017 0.94387 0.95306 0.97846 1.02260 1.04304 1.05331 1.06514 1.07284 1.09853 1.12889 1.14160 1.18379 1.20399 1.25607 1.29200 1.33173 1.34587 1.37238 1.41086 1.44631 1.47011 1.54539 1.55120 1.61975 1.63363 1.67937 1.70769 1.74677 1.78929 1.84154 1.86239 1.88859 1.91623 1.93519 1.96249 1.98438 2.00330 2.03360 2.03777 2.07512 2.09977 2.12254 2.12948 2.17178 2.18466 2.23572 2.26802 2.32071 2.34231 2.35941 2.39460 2.40580 2.42576 2.44536 2.48206 2.48985 2.51347 2.56781 2.58267 2.62009 2.64124 2.65683 2.69685 2.75276 2.77314 2.81143 2.83868 2.89697 2.91397 2.97743 3.00487 3.21343 3.21810 3.25708 3.29054 3.35872 3.36502 3.39664 3.42550 3.43376 3.58764 4.01749 4.19538 4.32690 4.36081 4.46157 4.51074 4.61066 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C N O H H C H H H C H H C C H H H 0.174439 -0.181890 -0.190570 0.462888 0.355339 -0.575825 0.225105 0.219188 0.226094 -0.346483 0.232303 0.237573 -0.166075 -0.311219 0.216777 0.219934 0.202425 1.00000 -1.62202020e-01 -6.75328231e-01 4.10271411e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4123 -1.7165 1.0428 2.0503 -33.7752 -23.6072 -35.8537 1.0833 0.7598 -6.7677 -2.6965 7.4715 -4.7750 1.0833 0.7598 -6.7677 7.1581 -6.1716 -0.0916 9.8861 -13.1739 8.9948 2.9481 -6.2255 5.7821 -6.2801 -463.0270 -400.3653 -111.7822 -88.7998 -0.8213 -85.2272 29.5717 6.5978 41.1468 -109.9935 -85.6659 -80.3478 -2.9552 9.6163 -36.9259 0 -326.0811169 7.071E-9 1.769E-5 -2.0047925,5.554869,-3.5500764,0.8054227,0.5648599,-5.0316173 C01 [X(C5H10N1O1)] -0.0938929 -0.6560524 0.3800111 0.000006535 -0.000004671 -0.000004723 -0.000026143 -0.000002541 0.000035075 0.000047443 -0.000012338 -0.000010714 -0.000002899 0.000014424 0.000028972 -0.000060638 0.000012306 0.000022105 0.000010116 -0.000003380 -0.000014096 0.000007653 -0.000003024 0.000000762 -0.000007513 -0.000000355 -0.000006576 -0.000002465 0.000006890 0.000008951 -0.000007483 0.000022629 -0.000030237 0.000019504 -0.000013811 -0.000011867 0.000018475 -0.000012207 0.000003270 0.000027346 0.000006240 0.000005124 0.000008714 -0.000023879 0.000010478 -0.000020558 0.000005354 -0.000017748 -0.000011171 0.000006471 -0.000013028 -0.000006916 0.000001891 -0.000005746 90.0596 AuxInfo=1/0/N:1;6;10;13;14;2;3;4;5;7;8;9;11;12;15;16;17/rA:17nC0N0O0H0H0C0H0H0H0C0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.5845,.7886,-.2535;1.4564,.0856,.3642;.988,-1.3705,.4323;1.5791,-1.7825,1.0857;.0148,-1.4349,.7022;.9858,2.2213,-.4199;.9889,2.4591,-1.4884;.243,2.8612,.0659;1.972,2.4181,.0004;-.7503,.2991,-.764;-1.2912,1.1472,-1.1919;-.5785,-.4203,-1.5738;-1.5705,-.3235,.3491;-2.0343,-1.5791,.3297;-1.7971,.3202,1.1975;-2.6408,-1.9609,1.1446;-1.8681,-2.2416,-.5183; Gaussian 09 GINC-KIMIK2167 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 0 90.0596 AuxInfo=1/0/N:1;6;10;13;14;2;3;4;5;7;8;9;11;12;15;16;17/rA:17nC0N0O0H0H0C0H0H0H0C0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.5845,.7886,-.2535;1.4564,.0856,.3642;.988,-1.3705,.4323;1.5791,-1.7825,1.0857;.0148,-1.4349,.7022;.9858,2.2213,-.4199;.9889,2.4591,-1.4884;.243,2.8612,.0659;1.972,2.4181,.0004;-.7503,.2991,-.764;-1.2912,1.1472,-1.1919;-.5785,-.4203,-1.5738;-1.5705,-.3235,.3491;-2.0343,-1.5791,.3297;-1.7971,.3202,1.1975;-2.6408,-1.9609,1.1446;-1.8681,-2.2416,-.5183; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 14 16 1 1 12 1 1 1 12 1 1 12 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 1 0 1 1 0 0 1 1 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-6018.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 3 3 6 6 6 10 10 10 13 13 14 14 2 6 10 3 4 5 7 8 9 11 12 13 14 15 16 17 1.279 1.4971 1.5106 1.5311 0.9727 1.012 1.0947 1.0942 1.09 1.0932 1.0967 1.5163 1.3387 1.0888 1.0852 1.0888 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 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 6 1 2 2 4 1 1 1 7 7 8 1 1 1 11 11 12 10 10 14 13 13 16 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 6 10 10 3 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 14 15 15 16 17 17 113.389 125.9753 120.6216 109.6116 104.2879 111.5071 112.2309 108.4924 109.1692 111.8666 107.9527 109.5525 109.7178 108.5504 108.8828 111.2819 107.2995 109.7708 110.9411 124.1893 116.2168 119.5837 120.8487 121.9393 117.1348 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 D27 6 10 2 2 2 10 10 10 2 2 2 6 6 6 1 1 2 1 1 11 11 12 12 10 10 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 10 10 10 10 10 10 13 13 13 13 2 2 6 6 6 6 6 6 10 10 10 10 10 10 3 3 4 13 13 13 13 13 13 14 14 14 14 3 3 7 8 9 7 8 9 11 12 13 11 12 13 4 5 5 14 15 14 15 14 15 16 17 16 17 -177.5536 3.8152 122.1383 -120.4514 1.1762 -59.1489 58.2614 179.889 176.623 -66.8715 55.7177 -1.917 114.5884 -122.8223 -166.7854 -45.4539 120.8498 -122.2266 58.9433 117.5866 -61.2434 -0.831 -179.6611 -178.243 -1.5313 0.5501 177.2618 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|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. 0.00244 0.00437 0.00614 0.01435 0.01998 0.02281 0.03134 0.03373 0.04832 0.04893 0.05326 0.05573 0.05602 0.08163 0.09566 0.10534 0.10918 0.11217 0.11565 0.12903 0.13230 0.14232 0.14345 0.14655 0.16663 0.18942 0.19473 0.20605 0.26365 0.30273 0.30574 0.32417 0.34194 0.34641 0.34885 0.35060 0.35802 0.36157 0.36438 0.37265 0.39580 0.51631 0.60662 0.63862 0.99121 Angle between quadratic step and forces= 67.38 degrees. 1 2 0.00057862 0.00000020 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D27 2.41700 2.82910 2.85463 2.89332 1.83810 1.91234 2.06865 2.06773 2.05974 2.06579 2.07252 2.86544 2.52978 2.05759 2.05069 2.05758 1.97901 2.19868 2.10524 1.91308 1.82017 1.94617 1.95880 1.89355 1.90536 1.95244 1.88413 1.91205 1.91494 1.89456 1.90036 1.94224 1.87273 1.91586 1.93629 2.16751 2.02837 2.08713 2.10921 2.12824 2.04439 -3.09889 0.06659 2.13172 -2.10227 0.02053 -1.03234 1.01685 3.13965 3.08265 -1.16713 0.97246 -0.03346 1.99995 -2.14365 -2.91095 -0.79332 2.10923 -2.13326 1.02875 2.05227 -1.06890 -0.01450 -3.13568 -3.11093 -0.02673 0.00960 3.09380 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 -0.00007 0.00001 0.00025 -0.00001 0.00003 0.00000 -0.00004 -0.00001 0.00005 0.00004 0.00000 0.00000 0.00000 0.00011 -0.00013 0.00000 -0.00001 -0.00016 -0.00028 -0.00003 0.00009 -0.00012 0.00005 -0.00003 0.00006 -0.00005 0.00007 0.00009 -0.00039 0.00010 0.00013 0.00001 0.00008 -0.00001 -0.00007 -0.00003 0.00001 0.00000 -0.00015 0.00033 0.00056 0.00050 0.00039 0.00010 0.00005 -0.00007 0.00014 0.00035 0.00017 0.00065 0.00086 0.00068 -0.00026 -0.00054 -0.00046 -0.00004 -0.00007 0.00004 0.00000 -0.00018 -0.00022 -0.00006 -0.00042 -0.00002 -0.00039 0.00001 -0.00001 0.00000 -0.00007 0.00001 0.00025 -0.00001 0.00003 0.00000 -0.00004 -0.00001 0.00005 0.00004 0.00000 0.00000 0.00000 0.00011 -0.00013 0.00000 -0.00001 -0.00016 -0.00028 -0.00003 0.00009 -0.00012 0.00005 -0.00003 0.00006 -0.00005 0.00007 0.00009 -0.00039 0.00010 0.00013 0.00001 0.00008 -0.00001 -0.00007 -0.00003 0.00001 0.00000 -0.00015 0.00033 0.00056 0.00050 0.00039 0.00010 0.00005 -0.00007 0.00014 0.00035 0.00017 0.00065 0.00086 0.00068 -0.00026 -0.00054 -0.00046 -0.00004 -0.00007 0.00004 0.00000 -0.00018 -0.00022 -0.00006 -0.00042 -0.00002 -0.00039 2.41701 2.82910 2.85463 2.89325 1.83811 1.91258 2.06863 2.06775 2.05974 2.06575 2.07251 2.86549 2.52982 2.05759 2.05069 2.05758 1.97913 2.19855 2.10525 1.91308 1.82001 1.94588 1.95877 1.89364 1.90524 1.95249 1.88410 1.91211 1.91489 1.89463 1.90045 1.94185 1.87283 1.91599 1.93630 2.16760 2.02835 2.08706 2.10918 2.12825 2.04439 -3.09904 0.06692 2.13227 -2.10177 0.02092 -1.03224 1.01690 3.13959 3.08279 -1.16678 0.97263 -0.03281 2.00081 -2.14297 -2.91121 -0.79386 2.10877 -2.13329 1.02868 2.05231 -1.06890 -0.01468 -3.13589 -3.11098 -0.02715 0.00958 3.09341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000013 0.001638 0.000579 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.287972e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 3 3 6 6 6 10 10 10 13 13 14 14 2 6 10 3 4 5 7 8 9 11 12 13 14 15 16 17 1.279 1.4971 1.5106 1.5311 0.9727 1.012 1.0947 1.0942 1.09 1.0932 1.0967 1.5163 1.3387 1.0888 1.0852 1.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 2 2 4 1 1 1 7 7 8 1 1 1 11 11 12 10 10 14 13 13 16 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 6 10 10 3 4 5 5 7 8 9 8 9 9 11 12 13 12 13 13 14 15 15 16 17 17 113.389 125.9753 120.6216 109.6116 104.2879 111.5071 112.2309 108.4924 109.1692 111.8666 107.9527 109.5525 109.7178 108.5504 108.8828 111.2819 107.2995 109.7708 110.9411 124.1893 116.2168 119.5837 120.8487 121.9393 117.1348 -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 D26 6 10 2 2 2 10 10 10 2 2 2 6 6 6 1 1 2 1 1 11 11 12 12 10 10 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 10 10 10 10 10 10 13 13 13 2 2 6 6 6 6 6 6 10 10 10 10 10 10 3 3 4 13 13 13 13 13 13 14 14 14 3 3 7 8 9 7 8 9 11 12 13 11 12 13 4 5 5 14 15 14 15 14 15 16 17 16 -177.5536 3.8152 122.1383 -120.4514 1.1762 -59.1489 58.2614 179.889 176.623 -66.8715 55.7177 -1.917 114.5884 -122.8223 -166.7854 -45.4539 120.8498 -122.2266 58.9433 117.5866 -61.2434 -0.831 -179.6611 -178.243 -1.5313 0.5501 -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|-DE/DX = 0.0 1 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 17 17 17 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 -0.0085977918 0.000000 1.279021 0.000000 2.301014 1.531080 0.000000 3.064823 2.006338 0.972682 0.000000 2.486342 2.122345 1.011965 1.647725 0.000000 1.497097 2.323242 3.691477 4.318468 3.945843 0.000000 2.116422 3.047066 4.284291 4.996599 4.572872 1.094681 0.000000 2.124699 3.043870 4.312333 4.938525 4.348952 1.094195 1.770308 0.000000 2.155189 2.416354 3.938038 4.356289 4.378222 1.089969 1.784656 1.786073 0.000000 1.510605 2.487526 2.690748 3.630480 2.396181 2.612874 2.866225 2.870461 3.533454 0.000000 2.127830 3.331342 3.764507 4.691415 3.458387 2.633321 2.647251 2.621744 3.699381 1.093168 0.000000 2.134733 2.855258 2.716815 3.685603 2.561519 3.279658 3.279456 3.759168 4.127893 1.096730 1.763764 0.000000 2.498787 3.054387 2.765602 3.548357 1.967941 3.688068 4.203557 3.675758 4.492999 1.516328 2.148409 2.165827 0.000000 3.578367 3.867483 3.031207 3.697229 2.087646 4.911848 5.362187 4.997229 5.668943 2.524422 3.209442 2.661904 1.338703 0.000000 2.827904 3.366685 3.346752 3.979056 2.570775 3.738259 4.421628 3.449489 4.476629 2.223407 2.578527 3.116607 1.088828 2.101644 0.000000 4.462899 4.645877 3.744869 4.224087 2.743102 5.752469 6.296383 5.721256 6.462433 3.510619 4.115952 3.743841 2.111772 1.085178 2.432766 0.000000 3.907354 4.152897 3.133584 3.829660 2.384376 5.298255 5.585717 5.553041 6.060359 2.786575 3.502945 2.468684 2.126001 1.088825 3.084112 1.854978 0.000000 4.0364544 1.9921489 1.4493876 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= 183 RedAO= T EigKep= 4.28D-05 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 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= 183 183 183 183 183 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -326.081116866075 -326.081116866 1 3.230852198375e+02 -1.365530225878e+03 4.072294134543e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=286704737. IVT= 122345 IEndB= 122345 NGot= 2952790016 MDV= 2669199940 LenX= 2669199940 LenY= 2669166010 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2952789659 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=286587975. 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.80D-15 1.85D-09 XBig12= 3.59D+01 2.39D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.80D-15 1.85D-09 XBig12= 2.67D+00 4.21D-01. 51 vectors produced by pass 2 Test12= 7.80D-15 1.85D-09 XBig12= 5.45D-02 4.09D-02. 51 vectors produced by pass 3 Test12= 7.80D-15 1.85D-09 XBig12= 4.60D-04 4.40D-03. 51 vectors produced by pass 4 Test12= 7.80D-15 1.85D-09 XBig12= 2.95D-06 1.88D-04. 51 vectors produced by pass 5 Test12= 7.80D-15 1.85D-09 XBig12= 1.32D-08 1.13D-05. 41 vectors produced by pass 6 Test12= 7.80D-15 1.85D-09 XBig12= 6.58D-11 7.22D-07. 5 vectors produced by pass 7 Test12= 7.80D-15 1.85D-09 XBig12= 3.30D-13 5.71D-08. 4 vectors produced by pass 8 Test12= 7.80D-15 1.85D-09 XBig12= 5.83D-15 9.41D-09. 1 vectors produced by pass 9 Test12= 7.80D-15 1.85D-09 XBig12= 1.56D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 357 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.772 8.184 80.976 1.505 -7.771 53.546 70.494 2.368 87.161 3.859 -6.936 60.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1148.300S Sat Dec 7 07:51:44 2024 -10.48649 -10.47283 -1.45019 -1.22209 -1.09662 -1.02323 -0.98327 -0.93083 -0.86780 -0.84613 -0.78489 -0.76495 -0.73076 -0.71548 -0.70022 -0.67592 -0.65638 -0.63244 -0.61797 -0.61096 -0.58132 -0.53950 -0.14263 -0.12983 -0.10497 -0.07330 -0.04832 -0.04098 -0.03712 -0.02061 -0.01368 -0.00885 0.00059 0.00187 0.00980 0.02039 0.02798 0.03477 0.04058 0.05043 0.05640 0.06796 0.07581 0.08098 0.08939 0.09408 0.12021 0.12519 0.12849 0.13204 0.14156 0.14683 0.15678 0.16811 0.17105 0.18445 0.19163 0.19581 0.21300 0.22107 0.23466 0.26388 0.26799 0.28810 0.30899 0.33638 0.34955 0.37557 0.51414 0.54929 0.55938 0.57301 0.58566 0.59705 0.61939 0.62973 0.65585 0.66747 0.69423 0.71992 0.74306 0.80467 0.83465 0.84293 0.85222 0.86141 0.87754 0.89662 0.91526 0.92017 0.94387 0.95306 0.97846 1.02260 1.04304 1.05331 1.06514 1.07284 1.09853 1.12889 1.14159 1.18379 1.20399 1.25607 1.29200 1.33173 1.34587 1.37238 1.41085 1.44631 1.47011 1.54539 1.55120 1.61975 1.63363 1.67937 1.70769 1.74677 1.78929 1.84154 1.86239 1.88859 1.91623 1.93519 1.96249 1.98438 2.00330 2.03360 2.03777 2.07512 2.09977 2.12254 2.12948 2.17178 2.18466 2.23572 2.26802 2.32071 2.34231 2.35941 2.39460 2.40580 2.42576 2.44536 2.48206 2.48985 2.51347 2.56781 2.58267 2.62009 2.64124 2.65683 2.69685 2.75276 2.77314 2.81143 2.83868 2.89697 2.91397 2.97743 3.00487 3.21343 3.21810 3.25708 3.29054 3.35872 3.36502 3.39664 3.42550 3.43376 3.58764 4.01749 4.19538 4.32690 4.36081 4.46157 4.51074 4.61066 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C N O H H C H H H C H H C C H H H 0.174439 -0.181890 -0.190570 0.462888 0.355339 -0.575825 0.225105 0.219188 0.226094 -0.346483 0.232303 0.237573 -0.166075 -0.311219 0.216777 0.219934 0.202425 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 10 13 14 C N O C C C C 0.174439 -0.181890 0.627657 0.094561 0.123393 0.050702 0.111140 1.00000 -1.62202006e-01 -6.75328164e-01 4.10271374e-01 6.77717194e+01 8.18433373e+00 8.09762805e+01 1.50541495e+00 -7.77092937e+00 5.35461658e+01 -31.8216 -13.9432 -11.5940 0.0006 0.0007 0.0009 85.8314 151.2629 174.2074 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 85.2668 151.2252 174.0889 259.4728 284.5945 324.4695 328.6807 433.7506 483.1697 505.7766 567.4737 653.2147 721.9147 850.3418 922.9439 933.5890 963.9799 1025.7266 1033.4036 1047.9695 1056.1286 1134.7811 1184.5038 1224.8970 1274.6937 1337.0105 1365.0974 1415.1334 1463.9318 1470.1460 1477.9353 1487.4412 1606.9276 1712.4011 1727.3013 2989.5851 3074.5693 3085.3473 3152.3341 3157.8020 3176.8820 3199.4560 3199.8696 3283.5338 3792.1975 2.4552 2.9825 1.1111 2.2883 2.7803 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