Gaussian 09 GINC-KIMIK2085 EGARCIAP opt freq EM64L-G09RevD.01 5-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 14 14 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FTS #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 78.0489 1 1 AuxInfo=1/0/N:1;3;10;12;2;7;4;5;6;8;9;11;13;14/rA:14nC0N0C0H0H0H0O0H0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;/rC:.5548,.0013,-.3743;.9597,.8599,.343;-.8677,.8648,-.168;-1.0782,1.1487,-1.2;-.8647,1.7604,.4617;.6697,-.8955,-.9724;3.1092,-.5557,-.0245;3.8558,-.1939,-.5143;3.4997,-1.0435,.7087;-1.7561,-.2117,.4828;-1.5004,-.6038,1.445;-2.8607,-.6642,-.1589;-3.1215,-.2758,-1.1213;-3.474,-1.4122,.2983; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15276.inp" -scrdir="/scratch/" nprocshared=8 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 12 14 12 1 1 1 16 1 1 12 1 12 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 0 2 0 1 1 1 0 1 1 0 1 0 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 (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 1 2 3 3 3 6 7 7 10 10 12 12 2 3 6 7 7 4 5 10 7 8 9 11 12 13 14 1.1898 1.6769 1.084 2.6378 2.5999 1.0908 1.0948 1.54 2.6392 0.9634 0.9634 1.07 1.3552 1.07 1.07 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 2 2 3 3 1 1 1 4 4 5 1 1 2 2 2 6 6 8 3 3 11 10 10 13 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 7 7 10 10 10 12 12 12 3 6 6 7 4 5 10 5 10 10 8 9 6 8 9 8 9 9 11 12 12 13 14 14 80.9605 153.3193 125.7202 156.0587 100.4429 119.3171 100.4518 109.3793 118.0588 109.2945 127.1386 126.8942 49.9569 120.537 120.2128 125.5965 125.6463 105.251 119.8865 120.2269 119.8865 120.2269 119.8865 119.8865 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 2 2 2 6 6 6 7 7 7 3 3 1 1 4 4 5 5 3 3 11 11 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 10 10 10 10 3 3 3 3 3 3 3 3 3 7 7 10 10 10 10 10 10 12 12 12 12 4 5 10 4 5 10 4 5 10 8 9 11 12 11 12 11 12 13 14 13 14 119.3966 0.025 -119.2464 -60.5896 -179.9612 60.7674 120.3446 0.9729 -118.2984 -85.5326 83.3152 64.1928 -115.8072 172.0827 -7.9173 -62.1145 117.8855 0.0 180.0 180.0 0.0 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 70 100 0.10000e-02 0.10000e-05 F 14 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= 154 RedAO= T EigKep= 8.90D-05 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Berny optimization. saddle point Step number 17 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00870 0.00059 0.00197 0.00317 0.00443 0.00474 0.00584 0.00886 0.01447 0.01778 0.02878 0.03067 0.03599 0.04593 0.04862 0.05281 0.06437 0.07086 0.09380 0.10379 0.11266 0.12835 0.15007 0.17372 0.19500 0.26858 0.34665 0.35542 0.35698 0.40374 0.40498 0.40618 0.54969 0.55934 0.57345 1.00371 2.873889430e-09 -3.13786301e-08 Linear search 1 2 0.00027082 0.00000007 0.00000007 0.00000003 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2.24104 3.37576 2.04282 5.17832 4.60300 2.06635 2.05796 2.77133 5.51109 1.82065 1.82059 2.05147 2.53205 2.05549 2.05030 1.56954 2.63571 2.07793 2.66312 1.65199 1.91890 1.82605 1.92969 2.06467 2.02577 2.17715 2.18324 0.82692 2.01480 2.02007 2.21286 2.22495 1.84332 2.04586 2.11516 2.12030 2.13426 2.10844 2.03987 2.20402 0.21688 -1.96997 -0.94035 -2.92749 1.16885 2.24881 0.26168 -1.92517 -1.38197 1.28080 1.57572 -1.63055 -2.89875 0.17817 -0.54206 2.53486 0.06503 -3.03762 3.13918 0.03653 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00000 -0.00083 -0.00023 0.00000 0.00001 -0.00008 -0.00163 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00022 0.00023 0.00023 0.00001 -0.00003 0.00010 -0.00005 -0.00003 0.00001 -0.00010 0.00007 0.00019 -0.00032 -0.00019 0.00014 0.00021 -0.00031 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00004 0.00010 0.00005 -0.00002 0.00004 -0.00002 -0.00027 -0.00021 -0.00027 0.00086 -0.00020 0.00011 0.00015 0.00017 0.00022 0.00006 0.00011 -0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00024 0.00000 -0.00083 -0.00023 0.00000 0.00001 -0.00008 -0.00163 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00022 0.00023 0.00023 0.00001 -0.00003 0.00010 -0.00005 -0.00003 0.00001 -0.00010 0.00007 0.00019 -0.00032 -0.00019 0.00014 0.00021 -0.00031 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00004 0.00010 0.00005 -0.00002 0.00004 -0.00002 -0.00027 -0.00021 -0.00027 0.00086 -0.00020 0.00011 0.00015 0.00017 0.00022 0.00006 0.00011 -0.00002 -0.00004 0.00002 0.00001 2.24104 3.37552 2.04282 5.17749 4.60277 2.06635 2.05797 2.77125 5.50946 1.82065 1.82058 2.05148 2.53205 2.05549 2.05030 1.56953 2.63549 2.07816 2.66335 1.65201 1.91887 1.82615 1.92964 2.06464 2.02577 2.17705 2.18331 0.82711 2.01448 2.01988 2.21300 2.22516 1.84301 2.04588 2.11516 2.12028 2.13426 2.10844 2.03986 2.20406 0.21698 -1.96992 -0.94037 -2.92745 1.16883 2.24854 0.26147 -1.92544 -1.38111 1.28061 1.57582 -1.63040 -2.89857 0.17839 -0.54200 2.53497 0.06501 -3.03766 3.13921 0.03653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.000842 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.425238e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 3 3 3 6 7 7 10 10 12 12 2 3 6 7 7 4 5 10 7 8 9 11 12 13 14 1.1859 1.7864 1.081 2.7402 2.4358 1.0935 1.089 1.4665 2.9163 0.9634 0.9634 1.0856 1.3399 1.0877 1.085 -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 2 2 3 3 1 1 1 4 4 5 1 1 2 2 2 6 6 8 3 3 11 10 10 13 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 7 7 10 10 10 12 12 12 3 6 6 7 4 5 10 5 10 10 8 9 6 8 9 8 9 9 11 12 12 13 14 14 89.9282 151.015 119.0564 152.5858 94.6523 109.9446 104.625 110.5632 118.2968 116.0678 124.7414 125.0906 47.3789 115.4394 115.7414 126.7875 127.4804 105.6143 117.219 121.1896 121.4845 122.284 120.805 116.8757 -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 2 2 2 6 6 6 7 7 7 3 3 1 1 4 4 5 5 3 3 11 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 10 10 10 3 3 3 3 3 3 3 3 3 7 7 10 10 10 10 10 10 12 12 12 4 5 10 4 5 10 4 5 10 8 9 11 12 11 12 11 12 13 14 13 126.2808 12.4262 -112.8709 -53.8781 -167.7327 66.9702 128.8475 14.993 -110.3041 -79.1812 73.3847 90.282 -93.4235 -166.0859 10.2086 -31.0577 145.2368 3.7262 -174.043 179.862 -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 -0.0050809363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:1;3;10;12;2;7;4;5;6;8;9;11;13;14/rA:14nC0N0C0H0H0H0O0H0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;/rC:.5548,.0013,-.3743;.9597,.8599,.343;-.8677,.8648,-.168;-1.0782,1.1487,-1.2;-.8647,1.7604,.4617;.6697,-.8955,-.9724;3.1092,-.5557,-.0245;3.8558,-.1939,-.5143;3.4997,-1.0435,.7087;-1.7561,-.2117,.4828;-1.5004,-.6038,1.445;-2.8607,-.6641,-.1589;-3.1215,-.2758,-1.1213;-3.474,-1.4122,.2983; 0.000000 1.189814 0.000000 1.676860 1.897518 0.000000 2.159834 2.572384 1.090838 0.000000 2.409992 2.037923 1.094752 1.783516 0.000000 1.084048 2.212640 2.471756 2.699183 3.385927 0.000000 2.637759 2.599920 4.225495 4.671338 4.625191 2.639176 0.000000 3.309718 3.198888 4.853107 5.159194 5.201385 3.294414 0.963366 0.000000 3.307100 3.195061 4.846092 5.422724 5.193286 3.294957 0.963363 1.531142 0.000000 2.473941 2.922925 1.540000 2.267574 2.164305 2.910305 4.903807 5.699818 5.325982 0.000000 2.810659 3.067381 2.271265 3.200799 2.638245 3.261622 4.838418 5.717971 5.073045 1.070000 0.000000 3.486340 4.143632 2.511867 2.747184 3.201160 3.630260 5.972393 6.742256 6.430427 1.355200 2.103938 0.000000 3.761627 4.482179 2.699859 2.492039 3.427120 3.844390 6.332704 7.004111 6.912152 2.107479 3.053066 1.070000 0.000000 4.322261 4.982216 3.492135 3.813489 4.111071 4.364888 6.646595 7.474670 6.995476 2.103938 2.421527 1.070000 1.852234 0.000000 9.6192722 1.3197672 1.2375652 -10.48263 -1.32158 -1.27396 -1.09026 -0.99041 -0.92256 -0.85502 -0.77928 -0.77693 -0.76312 -0.74553 -0.70961 -0.68091 -0.66497 -0.63959 -0.62847 -0.56205 -0.52811 -0.22337 -0.16675 -0.09604 -0.07756 -0.06742 -0.05210 -0.04930 -0.02558 -0.01975 -0.00754 -0.00135 0.00519 0.00950 0.03212 0.03429 0.04822 0.05099 0.06178 0.07322 0.08847 0.10044 0.10411 0.11294 0.11981 0.12595 0.13242 0.15308 0.15931 0.17195 0.17871 0.19652 0.20517 0.21155 0.23493 0.24832 0.28674 0.30988 0.31412 0.34893 0.50660 0.51591 0.53702 0.56023 0.57999 0.61633 0.63742 0.66966 0.69978 0.72139 0.76421 0.81200 0.83103 0.84977 0.86305 0.89220 0.90453 0.91818 0.93587 0.94557 0.96209 0.97129 0.98817 1.02411 1.07626 1.10417 1.11759 1.12238 1.13425 1.17082 1.21708 1.29017 1.30373 1.34528 1.35520 1.37860 1.44546 1.44949 1.53478 1.56918 1.57619 1.60296 1.66338 1.69378 1.79645 1.80736 1.83580 1.91068 1.93873 1.96355 2.01806 2.05620 2.09020 2.11562 2.14453 2.18683 2.19546 2.21798 2.29495 2.31868 2.36579 2.40065 2.42764 2.45987 2.46908 2.47724 2.48725 2.57423 2.58227 2.59736 2.60340 2.62869 2.67223 2.74318 2.78954 2.81896 2.92170 2.97663 3.17369 3.25869 3.31072 3.34018 3.41384 3.46312 3.47397 3.58615 3.95852 4.18337 4.23782 4.36219 4.46539 4.50947 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C N C H H H O H H C H C H H 0.063477 0.082145 -0.382780 0.270861 0.301846 0.336998 -0.763957 0.398605 0.396279 -0.018754 0.215772 -0.304841 0.185694 0.218657 1.00000 0.4289 -0.3646 -1.4434 1.5493 -6.3502 -30.3446 -29.9710 -2.1998 1.0220 -2.3043 15.8717 -8.1227 -7.7490 -2.1998 1.0220 -2.3043 72.9082 1.1118 -2.4993 1.1780 -22.6214 -2.5183 6.4878 -2.4234 1.9526 -2.6145 -457.7712 -124.9823 -65.2484 -8.4678 16.0955 -13.8797 -2.0352 4.1209 -4.9843 -152.2544 -140.3628 -29.5997 -29.0918 2.6757 -7.7952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:1;3;10;12;2;7;4;5;6;8;9;11;13;14/rA:14nC0N0C0H0H0H0O0H0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;/rC:.5176,-.0015,-.4584;1.114,.6203,.3565;-.969,.9049,-.0589;-1.1644,1.2134,-1.0896;-.7234,1.7677,.5585;.4778,-.7646,-1.2231;3.164,-.6144,-.0975;3.8996,-.0877,-.4286;3.5194,-1.1212,.6407;-1.8576,-.0907,.5491;-1.8004,-.2154,1.626;-2.7544,-.7616,-.1864;-2.8246,-.645,-1.2656;-3.4729,-1.4254,.2829; 0.000000 1.185905 0.000000 1.786374 2.142940 0.000000 2.168793 2.762984 1.093466 0.000000 2.388368 2.175569 1.089023 1.793924 0.000000 1.081015 2.194944 2.497093 2.574277 3.321033 0.000000 2.740247 2.435802 4.403506 4.802069 4.606092 2.916344 0.000000 3.383224 2.979514 4.982467 5.270121 5.078262 3.577501 0.963447 0.000000 3.387097 2.983232 4.973938 5.512027 5.133566 3.585039 0.963413 1.534946 0.000000 2.581620 3.061501 1.466526 2.206060 2.177222 3.008117 5.090033 5.839645 5.475622 0.000000 3.124742 3.286910 2.187601 3.133808 2.496487 3.689066 5.270204 6.060392 5.485618 1.085594 0.000000 3.370152 4.143509 2.445666 2.691542 3.328263 3.394367 5.920870 6.692455 6.338320 1.339904 2.119723 0.000000 3.497961 4.443423 2.702098 2.498104 3.682839 3.304762 6.101441 6.798947 6.641280 2.129636 3.097521 1.087716 0.000000 4.301312 5.022906 3.437591 3.765143 4.222791 4.279303 6.697029 7.526595 7.008050 2.112227 2.462749 1.084974 1.851291 0.000000 9.4333099 1.2847535 1.2147999 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= 154 154 154 154 154 MxSgAt= 14 MxSgA2= 14. 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= 154 RedAO= T EigKep= 1.02D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 154 154 154 154 154 MxSgAt= 14 MxSgA2= 14. 1 Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2952789718 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=144322689. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 39 vectors produced by pass 0 Test12= 6.70D-15 2.22D-09 XBig12= 9.23D-02 1.10D-01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 6.70D-15 2.22D-09 XBig12= 1.89D-02 4.95D-02. 39 vectors produced by pass 2 Test12= 6.70D-15 2.22D-09 XBig12= 8.45D-04 4.86D-03. 39 vectors produced by pass 3 Test12= 6.70D-15 2.22D-09 XBig12= 1.18D-05 4.51D-04. 39 vectors produced by pass 4 Test12= 6.70D-15 2.22D-09 XBig12= 6.78D-08 3.53D-05. 39 vectors produced by pass 5 Test12= 6.70D-15 2.22D-09 XBig12= 3.40D-10 1.95D-06. 34 vectors produced by pass 6 Test12= 6.70D-15 2.22D-09 XBig12= 1.68D-12 1.64D-07. 8 vectors produced by pass 7 Test12= 6.70D-15 2.22D-09 XBig12= 1.04D-14 1.30D-08. 1 vectors produced by pass 8 Test12= 6.70D-15 2.22D-09 XBig12= 1.11D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 277 with 39 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 82.252 9.792 54.970 10.885 5.744 52.630 1.68744990e-01 -1.43454984e-01 -5.67859302e-01 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 6 7 6 1 1 1 8 1 1 6 1 6 1 1 0.009022619 0.001912934 -0.000329452 0.001384572 -0.001999397 -0.001711613 -0.025751761 -0.015814682 0.020983784 0.000989140 0.000771079 -0.001566617 0.004509653 0.002112792 -0.002541739 -0.001706747 0.001173612 0.000057926 0.001430003 -0.000851584 0.000051472 -0.000164688 -0.000087889 0.000142352 0.000023144 0.000103960 -0.000283260 -0.018190052 0.000798492 -0.033904636 0.007133411 0.001638708 0.011436013 0.036126494 0.014202942 0.014748854 -0.006252198 0.001015619 -0.011298001 -0.008553590 -0.004976586 0.004214917 0.036126494 0.011087669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -286.737065985258 -286.737076617146 -0.000010631888 -286.737077122589 -0.000000505443 -286.737077653436 -0.000000530847 -286.737077693279 -0.000000039844 -286.737077700936 -0.000000007657 -286.737077701552 -0.000000000616 -286.737077701642 -0.000000000091 -286.737077701651 -0.000000000009 -286.737077701657 -0.000000000006 -286.737077702 10 2.840989381305e+02 -1.078315634270e+03 2.976276146100e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=144409902. IVT= 91882 IEndB= 91882 NGot= 2952790016 MDV= 2810241975 LenX= 2810241975 LenY= 2810217818 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT2150.300S Thu Dec 5 15:32:11 2024 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 10 12 C N C O C C 0.400475 0.082145 0.189927 0.030926 0.197017 0.099510 1.00000 -10.50107 -1.28467 -1.27018 -1.10436 -0.99247 -0.90425 -0.85447 -0.77848 -0.76676 -0.74620 -0.73694 -0.69946 -0.67411 -0.66730 -0.63559 -0.63148 -0.56307 -0.53765 -0.24586 -0.14556 -0.11501 -0.06787 -0.06259 -0.05036 -0.04239 -0.02492 -0.01461 -0.00475 -0.00189 0.00375 0.00467 0.03059 0.03904 0.04441 0.05089 0.06127 0.07485 0.08925 0.09741 0.10646 0.11289 0.12324 0.12653 0.13476 0.15600 0.16554 0.16980 0.18749 0.19785 0.20774 0.21881 0.22490 0.25296 0.28168 0.30195 0.32582 0.37104 0.49382 0.51447 0.54414 0.57381 0.58072 0.62295 0.64346 0.67001 0.71379 0.73334 0.76877 0.80011 0.82089 0.83826 0.84899 0.89126 0.89844 0.91918 0.94027 0.95232 0.96232 0.97274 0.98844 1.01373 1.07238 1.09573 1.11095 1.12762 1.14305 1.16750 1.21190 1.27965 1.30816 1.35456 1.36684 1.41293 1.44838 1.47076 1.49842 1.53916 1.56132 1.62957 1.71151 1.73039 1.80342 1.81860 1.82668 1.88972 1.90954 1.95788 1.99912 2.07264 2.08232 2.13090 2.14897 2.18076 2.19537 2.20043 2.22862 2.30971 2.32960 2.38336 2.42378 2.46693 2.47266 2.48667 2.49705 2.56301 2.57859 2.59357 2.62460 2.64782 2.66357 2.69915 2.78956 2.82048 2.94133 2.98035 3.18674 3.22918 3.30829 3.32451 3.39658 3.46520 3.47624 3.62023 3.97156 4.18035 4.24357 4.32908 4.45113 4.53093 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C N C H H H O H H C H C H H -0.014445 0.075385 -0.379886 0.263306 0.277751 0.322900 -0.734122 0.398889 0.397676 0.066188 0.221115 -0.310859 0.191184 0.224918 1.00000 -1.50496434e-01 -1.34511629e-01 -5.24244115e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3825 -0.3419 -1.3325 1.4279 -4.6777 -30.3345 -29.2759 -0.0498 1.4967 -1.3194 16.7517 -8.9051 -7.8466 -0.0498 1.4967 -1.3194 71.2666 3.9426 -2.5503 0.8222 -20.9544 3.5365 1.9681 -1.5445 1.5993 -5.9002 -456.4348 -121.1538 -69.2089 20.3747 28.3169 -6.7141 -6.4879 8.4412 -6.0894 -150.4449 -146.1885 -30.9074 -31.1205 9.1857 -3.3229 0 -286.7370777 4.554E-9 9.208E-6 12.4544421,-6.6207074,-5.8337347,-0.0370299,1.1127953,-0.9809511 C01 [X(C4H8N1O1)] -0.176239 -0.0723961 -0.5197935 0.000007411 0.000003013 -0.000003567 -0.000015579 -0.000004544 -0.000000700 -0.000007772 -0.000010650 0.000016055 -0.000003451 0.000002881 0.000008445 0.000006779 -0.000006246 0.000012944 0.000004556 0.000003107 -0.000000518 -0.000024622 -0.000004321 -0.000015932 0.000003916 -0.000011873 0.000016075 0.000014025 0.000011022 -0.000014958 0.000012465 0.000014426 -0.000009909 -0.000000218 -0.000005697 0.000000296 0.000003212 0.000002579 -0.000002618 -0.000000673 0.000006481 -0.000001775 -0.000000048 -0.000000177 -0.000003839 78.0489 AuxInfo=1/0/N:1;3;10;12;2;7;4;5;6;8;9;11;13;14/rA:14nC0N0C0H0H0H0O0H0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;/rC:.5176,-.0015,-.4584;1.114,.6203,.3565;-.969,.9049,-.0589;-1.1644,1.2134,-1.0896;-.7234,1.7677,.5585;.4778,-.7646,-1.2231;3.164,-.6144,-.0975;3.8996,-.0877,-.4286;3.5194,-1.1212,.6407;-1.8576,-.0907,.5491;-1.8004,-.2154,1.626;-2.7544,-.7616,-.1864;-2.8246,-.645,-1.2656;-3.4729,-1.4254,.2829; Gaussian 09 GINC-KIMIK2085 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 78.0489 AuxInfo=1/0/N:1;3;10;12;2;7;4;5;6;8;9;11;13;14/rA:14nC0N0C0H0H0H0O0H0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;/rC:.5176,-.0015,-.4584;1.114,.6203,.3565;-.969,.9049,-.0589;-1.1644,1.2134,-1.0896;-.7234,1.7677,.5585;.4778,-.7646,-1.2231;3.164,-.6144,-.0975;3.8996,-.0877,-.4286;3.5194,-1.1212,.6407;-1.8576,-.0907,.5491;-1.8004,-.2154,1.626;-2.7544,-.7616,-.1864;-2.8246,-.645,-1.2656;-3.4729,-1.4254,.2829; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 14 12 1 1 1 16 1 1 12 1 12 1 1 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 0 2 0 1 1 1 0 1 1 0 1 0 1 1 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-15277.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 3 3 3 6 7 7 10 10 12 12 2 3 6 7 7 4 5 10 7 8 9 11 12 13 14 1.1859 1.7864 1.081 2.7402 2.4358 1.0935 1.089 1.4665 2.9163 0.9634 0.9634 1.0856 1.3399 1.0877 1.085 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 2 2 3 3 1 1 1 4 4 5 1 1 2 2 2 6 6 8 3 3 11 10 10 13 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 7 7 10 10 10 12 12 12 3 6 6 7 4 5 10 5 10 10 8 9 6 8 9 8 9 9 11 12 12 13 14 14 89.9282 151.015 119.0564 152.5858 94.6523 109.9446 104.625 110.5632 118.2968 116.0678 124.7414 125.0906 47.3789 115.4394 115.7414 126.7875 127.4804 105.6143 117.219 121.1896 121.4845 122.284 120.805 116.8757 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 2 2 2 6 6 6 7 7 7 3 3 1 1 4 4 5 5 3 3 11 11 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 10 10 10 10 3 3 3 3 3 3 3 3 3 7 7 10 10 10 10 10 10 12 12 12 12 4 5 10 4 5 10 4 5 10 8 9 11 12 11 12 11 12 13 14 13 14 126.2808 12.4262 -112.8709 -53.8781 -167.7327 66.9702 128.8475 14.993 -110.3041 -79.1812 73.3847 90.282 -93.4235 -166.0859 10.2086 -31.0577 145.2368 3.7262 -174.043 179.862 2.0927 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. -0.00941 0.00066 0.00226 0.00264 0.00436 0.00458 0.00772 0.00815 0.01571 0.01945 0.02563 0.02947 0.04084 0.04809 0.04948 0.05303 0.05413 0.07130 0.08909 0.10732 0.11516 0.12478 0.13308 0.16375 0.18021 0.34936 0.35323 0.36076 0.36184 0.36496 0.36980 0.37309 0.54887 0.55949 0.62767 1.03384 R5 R2 A2 A1 D11 1 0.67697 0.44849 0.32581 -0.27904 0.16204 D10 A5 D15 A14 A15 Angle between quadratic step and forces= 72.05 degrees. 1 2 0.00027804 0.00000007 0.00000008 0.00000002 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2.24104 3.37576 2.04282 5.17832 4.60300 2.06635 2.05796 2.77133 5.51109 1.82065 1.82059 2.05147 2.53205 2.05549 2.05030 1.56954 2.63571 2.07793 2.66312 1.65199 1.91890 1.82605 1.92969 2.06467 2.02577 2.17715 2.18324 0.82692 2.01480 2.02007 2.21286 2.22495 1.84332 2.04586 2.11516 2.12030 2.13426 2.10844 2.03987 2.20402 0.21688 -1.96997 -0.94035 -2.92749 1.16885 2.24881 0.26168 -1.92517 -1.38197 1.28080 1.57572 -1.63055 -2.89875 0.17817 -0.54206 2.53486 0.06503 -3.03762 3.13918 0.03653 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00024 0.00000 -0.00046 -0.00039 0.00000 0.00001 -0.00003 -0.00068 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00012 -0.00012 0.00024 -0.00011 0.00008 0.00002 0.00003 -0.00002 -0.00003 -0.00005 -0.00008 0.00006 0.00009 -0.00003 -0.00034 -0.00011 0.00038 -0.00023 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00011 -0.00013 -0.00010 -0.00018 -0.00020 -0.00017 -0.00007 -0.00008 -0.00006 -0.00021 -0.00100 0.00031 0.00036 0.00041 0.00047 0.00028 0.00034 -0.00005 -0.00007 0.00001 -0.00001 0.00001 -0.00024 0.00000 -0.00046 -0.00039 0.00000 0.00001 -0.00003 -0.00068 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00012 -0.00012 0.00024 -0.00011 0.00008 0.00002 0.00003 -0.00002 -0.00003 -0.00005 -0.00008 0.00006 0.00009 -0.00003 -0.00034 -0.00011 0.00038 -0.00023 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00011 -0.00013 -0.00010 -0.00018 -0.00020 -0.00017 -0.00007 -0.00008 -0.00006 -0.00021 -0.00100 0.00031 0.00036 0.00041 0.00047 0.00028 0.00034 -0.00005 -0.00007 0.00001 -0.00001 2.24105 3.37551 2.04282 5.17785 4.60261 2.06635 2.05796 2.77130 5.51041 1.82065 1.82058 2.05148 2.53204 2.05549 2.05030 1.56942 2.63559 2.07816 2.66302 1.65207 1.91892 1.82608 1.92967 2.06464 2.02572 2.17707 2.18330 0.82701 2.01477 2.01973 2.21275 2.22534 1.84308 2.04585 2.11518 2.12029 2.13426 2.10844 2.03987 2.20391 0.21675 -1.97007 -0.94053 -2.92769 1.16868 2.24875 0.26159 -1.92523 -1.38218 1.27980 1.57603 -1.63018 -2.89833 0.17864 -0.54178 2.53520 0.06498 -3.03769 3.13919 0.03651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.000951 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.384574e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 3 3 3 6 7 7 10 10 12 12 2 3 6 7 7 4 5 10 7 8 9 11 12 13 14 1.1859 1.7864 1.081 2.7402 2.4358 1.0935 1.089 1.4665 2.9163 0.9634 0.9634 1.0856 1.3399 1.0877 1.085 -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 2 2 3 3 1 1 1 4 4 5 1 1 2 2 2 6 6 8 3 3 11 10 10 13 1 1 1 1 3 3 3 3 3 3 7 7 7 7 7 7 7 7 10 10 10 12 12 12 3 6 6 7 4 5 10 5 10 10 8 9 6 8 9 8 9 9 11 12 12 13 14 14 89.9282 151.015 119.0564 152.5858 94.6523 109.9446 104.625 110.5632 118.2968 116.0678 124.7414 125.0906 47.3789 115.4394 115.7414 126.7875 127.4804 105.6143 117.219 121.1896 121.4845 122.284 120.805 116.8757 -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 2 2 2 6 6 6 7 7 7 3 3 1 1 4 4 5 5 3 3 11 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 10 10 10 3 3 3 3 3 3 3 3 3 7 7 10 10 10 10 10 10 12 12 12 4 5 10 4 5 10 4 5 10 8 9 11 12 11 12 11 12 13 14 13 126.2808 12.4262 -112.8709 -53.8781 -167.7327 66.9702 128.8475 14.993 -110.3041 -79.1812 73.3847 90.282 -93.4235 -166.0859 10.2086 -31.0577 145.2368 3.7262 -174.043 179.862 -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 14 14 14 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 -0.0051391643 0.000000 1.185905 0.000000 1.786374 2.142940 0.000000 2.168793 2.762984 1.093466 0.000000 2.388368 2.175569 1.089023 1.793924 0.000000 1.081015 2.194944 2.497093 2.574277 3.321033 0.000000 2.740247 2.435802 4.403506 4.802069 4.606092 2.916344 0.000000 3.383224 2.979514 4.982467 5.270121 5.078262 3.577501 0.963447 0.000000 3.387097 2.983232 4.973938 5.512027 5.133566 3.585039 0.963413 1.534946 0.000000 2.581620 3.061501 1.466526 2.206060 2.177222 3.008117 5.090033 5.839645 5.475622 0.000000 3.124742 3.286910 2.187601 3.133808 2.496487 3.689066 5.270204 6.060392 5.485618 1.085594 0.000000 3.370152 4.143509 2.445666 2.691542 3.328263 3.394367 5.920870 6.692455 6.338320 1.339904 2.119723 0.000000 3.497961 4.443423 2.702098 2.498104 3.682839 3.304762 6.101441 6.798947 6.641280 2.129636 3.097521 1.087716 0.000000 4.301312 5.022906 3.437591 3.765143 4.222791 4.279303 6.697029 7.526595 7.008050 2.112227 2.462749 1.084974 1.851291 0.000000 9.4333099 1.2847535 1.2147999 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= 154 RedAO= T EigKep= 1.02D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 154 154 154 154 154 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -286.737077701657 -286.737077702 1 2.840989376741e+02 -1.078315634038e+03 2.976276148341e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=144409902. IVT= 91882 IEndB= 91882 NGot= 2952790016 MDV= 2810241975 LenX= 2810241975 LenY= 2810217818 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2952789718 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=144322689. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 6.70D-15 2.22D-09 XBig12= 6.18D+01 6.20D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.70D-15 2.22D-09 XBig12= 8.34D+00 7.95D-01. 42 vectors produced by pass 2 Test12= 6.70D-15 2.22D-09 XBig12= 2.40D-01 7.28D-02. 42 vectors produced by pass 3 Test12= 6.70D-15 2.22D-09 XBig12= 2.76D-03 9.66D-03. 42 vectors produced by pass 4 Test12= 6.70D-15 2.22D-09 XBig12= 1.81D-05 6.15D-04. 42 vectors produced by pass 5 Test12= 6.70D-15 2.22D-09 XBig12= 8.91D-08 3.33D-05. 32 vectors produced by pass 6 Test12= 6.70D-15 2.22D-09 XBig12= 4.48D-10 3.17D-06. 5 vectors produced by pass 7 Test12= 6.70D-15 2.22D-09 XBig12= 1.88D-12 2.28D-07. 3 vectors produced by pass 8 Test12= 6.70D-15 2.22D-09 XBig12= 9.31D-15 1.36D-08. 1 vectors produced by pass 9 Test12= 6.70D-15 2.22D-09 XBig12= 5.68D-17 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 293 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.115 8.800 49.485 4.927 3.444 47.345 101.762 13.337 55.409 11.784 7.265 55.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT513.600S Thu Dec 5 15:33:17 2024 -10.50107 -1.28467 -1.27018 -1.10436 -0.99247 -0.90425 -0.85447 -0.77848 -0.76676 -0.74620 -0.73694 -0.69946 -0.67411 -0.66730 -0.63559 -0.63148 -0.56307 -0.53765 -0.24586 -0.14556 -0.11501 -0.06787 -0.06259 -0.05036 -0.04239 -0.02492 -0.01461 -0.00475 -0.00189 0.00375 0.00467 0.03059 0.03904 0.04441 0.05089 0.06127 0.07485 0.08925 0.09741 0.10646 0.11289 0.12324 0.12653 0.13476 0.15600 0.16554 0.16980 0.18749 0.19785 0.20774 0.21881 0.22490 0.25296 0.28168 0.30195 0.32582 0.37104 0.49382 0.51447 0.54414 0.57381 0.58072 0.62295 0.64346 0.67001 0.71379 0.73334 0.76877 0.80011 0.82089 0.83826 0.84899 0.89126 0.89844 0.91918 0.94027 0.95232 0.96232 0.97274 0.98844 1.01373 1.07238 1.09573 1.11095 1.12762 1.14305 1.16750 1.21190 1.27965 1.30816 1.35456 1.36684 1.41293 1.44838 1.47076 1.49842 1.53916 1.56132 1.62957 1.71151 1.73039 1.80342 1.81860 1.82668 1.88972 1.90954 1.95788 1.99912 2.07264 2.08232 2.13090 2.14897 2.18076 2.19537 2.20043 2.22862 2.30971 2.32960 2.38336 2.42378 2.46693 2.47266 2.48667 2.49705 2.56301 2.57859 2.59357 2.62460 2.64782 2.66357 2.69915 2.78956 2.82048 2.94133 2.98035 3.18674 3.22918 3.30829 3.32451 3.39658 3.46520 3.47624 3.62023 3.97156 4.18035 4.24357 4.32908 4.45113 4.53093 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C N C H H H O H H C H C H H -0.014445 0.075385 -0.379886 0.263306 0.277751 0.322900 -0.734122 0.398889 0.397676 0.066188 0.221115 -0.310859 0.191184 0.224918 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 7 10 12 C N C O C C 0.308455 0.075385 0.161170 0.062443 0.287303 0.105242 1.00000 -1.50496087e-01 -1.34511378e-01 -5.24243615e-01 1.08114593e+02 8.80018921e+00 4.94847549e+01 4.92737663e+00 3.44350461e+00 4.73445000e+01 -223.6822 -12.7605 -2.1144 -0.0005 0.0010 0.0010 23.1880 61.2958 88.5682 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 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 -223.6706 60.9187 87.1378 123.3947 151.1157 186.6785 197.5660 295.3176 336.1287 361.9253 389.1697 428.5421 665.2546 816.9638 853.6821 936.6597 981.6095 1019.0119 1062.3588 1126.7424 1202.7734 1248.9293 1338.6801 1447.2267 1483.1781 1647.2123 1697.7992 2050.7216 3129.2229 3181.0832 3216.3252 3238.2718 3287.5371 3345.4419 3867.7674 3980.1976 5.2668 4.4010 2.9330 2.0495 2.7444 3.5656 1.7589 2.2541 1.6473 2.1130 1.3753 1.8703 1.5232 1.1602 1.3445 1.2143 1.8107 1.1535 1.3656 1.2861 1.6056 1.1523 1.2503 1.1420 1.2224 1.0832 3.8614 6.0729 1.0635 1.0635 1.1075 1.0958 1.1167 1.1513 1.0448 1.0830 0.1552 0.0096 0.0131 0.0184 0.0369 0.0732 0.0404 0.1158 0.1097 0.1631 0.1227 0.2024 0.3972 0.4562 0.5773 0.6277 1.0279 0.7057 0.9081 0.9620 1.3685 1.0590 1.3202 1.4092 1.5843 1.7316 6.5580 15.0473 6.1358 6.3405 6.7499 6.7703 7.1112 7.5917 9.2085 10.1086 199.9761 0.5894 5.8948 0.1736 19.6861 37.1080 34.7448 14.5248 30.7270 84.0619 223.2942 15.6694 131.5542 62.9193 19.1356 10.3070 39.5733 35.4696 31.5681 3.6770 8.0286 76.5340 4.0627 29.7526 43.5378 81.0632 78.2470 122.0102 12.5096 1.0391 19.0403 7.1131 2.1082 109.0095 135.8314 125.7785 -0.28 0.13 0.08 0.35 -0.16 -0.08 0.17 -0.10 -0.05 -0.06 0.11 0.04 0.15 -0.14 0.02 -0.14 0.06 0.13 -0.19 0.09 0.03 -0.29 0.37 0.23 -0.27 0.36 0.27 0.01 -0.03 -0.03 0.03 -0.03 -0.03 -0.01 0.00 0.00 -0.02 -0.03 0.00 -0.03 0.03 0.02 0.00 -0.23 0.05 -0.01 -0.20 0.03 0.03 -0.08 -0.03 0.10 -0.13 -0.06 0.09 -0.07 -0.07 -0.03 -0.25 0.07 0.21 0.20 -0.03 0.07 0.43 0.03 0.34 0.20 -0.10 -0.09 0.04 -0.01 -0.10 0.05 -0.01 -0.20 0.18 0.00 -0.20 0.18 0.00 -0.30 0.29 0.02 -0.01 -0.07 0.25 0.03 0.05 0.14 0.03 0.00 -0.05 0.14 -0.11 -0.10 -0.03 0.07 -0.13 0.05 -0.20 0.38 -0.06 -0.01 -0.16 -0.14 -0.01 -0.33 0.11 0.02 -0.22 -0.08 0.11 -0.03 -0.30 0.32 0.01 0.09 -0.07 -0.08 0.32 -0.29 -0.12 0.02 0.00 -0.10 0.01 -0.04 0.09 0.06 0.17 -0.10 0.00 -0.05 0.07 0.00 0.01 0.08 -0.03 -0.09 0.13 -0.02 -0.19 0.24 0.02 -0.03 0.02 -0.01 -0.33 -0.51 0.14 0.42 0.27 0.00 -0.10 -0.01 0.03 -0.24 -0.03 -0.09 0.06 -0.06 -0.13 0.21 -0.04 -0.12 0.06 -0.11 0.12 0.05 0.06 0.00 0.09 0.13 0.06 -0.10 -0.14 0.05 -0.22 -0.18 -0.09 0.00 -0.23 0.31 0.03 0.07 -0.11 0.02 -0.04 -0.05 0.08 0.18 -0.16 -0.33 -0.25 0.11 -0.11 -0.07 0.31 -0.20 -0.09 -0.13 0.07 0.07 -0.36 0.17 0.10 -0.10 0.11 0.18 0.00 0.14 0.08 0.21 0.08 -0.03 -0.19 0.01 -0.02 -0.18 -0.06 -0.04 -0.17 0.00 -0.03 -0.01 0.12 0.10 0.19 -0.10 -0.04 0.28 0.14 0.53 -0.05 -0.46 -0.16 -0.15 0.00 -0.01 -0.19 0.05 0.00 -0.13 -0.07 0.01 -0.10 -0.15 0.00 -0.13 -0.04 0.04 0.04 0.12 -0.04 0.04 -0.10 0.13 -0.06 0.01 -0.07 -0.06 -0.05 -0.09 -0.07 0.04 -0.11 0.11 0.26 -0.19 0.03 -0.03 0.00 -0.06 -0.24 -0.54 0.21 0.52 0.29 -0.02 0.02 -0.03 0.02 0.05 -0.03 -0.05 -0.03 0.04 -0.11 -0.08 0.04 -0.01 -0.03 0.11 0.20 -0.01 -0.09 0.07 0.00 -0.02 0.01 -0.10 0.07 0.06 -0.14 0.05 0.06 -0.09 0.03 0.24 0.08 -0.18 -0.10 0.07 -0.02 0.20 -0.29 0.06 -0.47 0.05 0.15 -0.11 0.03 0.07 -0.38 0.22 0.11 -0.04 0.01 -0.01 0.24 -0.18 -0.05 -0.23 0.18 -0.07 -0.14 0.04 0.04 -0.08 0.01 0.04 0.09 -0.04 -0.03 0.06 0.03 -0.01 0.01 -0.02 -0.02 -0.04 0.05 0.02 0.09 0.03 -0.05 0.55 -0.54 0.09 -0.52 0.01 0.23 0.02 -0.01 -0.02 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 -0.04 0.00 -0.02 0.05 0.04 0.09 -0.13 0.06 0.07 -0.07 0.01 -0.16 0.15 -0.01 -0.07 0.02 -0.06 -0.04 0.11 -0.01 -0.10 -0.15 0.10 -0.05 0.04 -0.05 0.19 -0.12 0.22 -0.51 0.22 0.30 0.05 0.02 -0.03 0.27 -0.20 -0.07 0.03 -0.01 0.00 -0.21 0.22 0.04 0.25 -0.25 0.00 -0.01 -0.01 0.01 0.06 -0.04 -0.02 -0.01 0.04 0.00 0.01 0.10 0.02 0.03 -0.02 0.07 -0.07 -0.01 0.01 -0.03 0.09 0.08 0.17 -0.50 -0.42 0.14 -0.51 -0.42 -0.01 0.01 -0.04 0.04 -0.02 -0.05 -0.02 -0.03 0.01 -0.12 -0.04 0.02 0.06 -0.07 0.07 0.06 -0.03 -0.01 -0.02 0.03 0.00 0.11 0.07 0.06 0.27 0.45 0.15 0.14 -0.16 0.38 0.05 -0.03 0.00 0.00 -0.02 -0.02 -0.07 0.15 0.11 -0.03 0.13 0.10 -0.04 0.04 -0.15 -0.05 0.07 -0.15 -0.10 -0.11 0.04 -0.33 -0.33 0.04 0.04 -0.05 0.35 0.00 -0.01 0.02 0.00 -0.02 0.01 -0.09 0.06 -0.01 -0.08 0.15 0.02 -0.16 -0.04 0.16 -0.20 -0.02 0.04 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.02 0.01 0.01 0.14 -0.10 -0.05 -0.12 0.22 0.00 0.01 0.03 0.01 0.30 -0.40 -0.06 -0.41 0.57 0.15 -0.01 0.02 -0.03 -0.01 -0.01 0.02 -0.05 -0.02 -0.08 -0.18 0.46 0.09 0.16 -0.31 0.25 0.52 -0.32 0.28 0.01 0.00 0.00 0.02 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.03 0.14 0.05 0.03 0.01 0.01 0.03 0.18 0.11 0.03 -0.05 -0.04 -0.14 0.04 0.10 -0.11 -0.01 -0.03 0.03 0.04 0.01 0.04 0.00 -0.15 -0.01 -0.03 0.14 -0.11 -0.37 -0.61 0.63 0.00 0.00 0.00 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 -0.10 -0.04 0.00 -0.01 -0.01 -0.01 -0.08 -0.03 -0.01 0.01 -0.01 0.03 -0.05 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.01 0.09 -0.22 -0.25 0.05 0.02 0.16 -0.13 0.67 -0.12 0.07 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.03 0.01 -0.03 -0.21 -0.10 -0.03 0.04 0.04 -0.05 -0.28 -0.23 -0.05 0.18 0.15 0.34 -0.03 -0.01 0.00 0.00 -0.02 -0.02 0.10 0.19 0.01 0.12 -0.07 -0.08 0.05 0.42 -0.27 0.43 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.08 0.04 0.17 -0.21 0.02 -0.11 -0.08 0.03 0.36 -0.07 -0.01 -0.37 -0.06 -0.34 0.02 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 0.00 -0.17 -0.02 0.04 0.08 -0.05 -0.02 -0.14 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.08 0.01 0.53 -0.59 -0.10 0.01 0.02 -0.02 0.21 -0.42 -0.08 -0.06 0.21 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.01 -0.02 -0.02 0.02 0.00 0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 0.09 -0.08 0.00 0.10 -0.13 -0.02 -0.39 0.49 0.08 -0.48 0.56 0.07 -0.03 0.03 -0.02 0.00 -0.02 -0.03 -0.05 -0.06 0.07 0.59 -0.20 -0.08 -0.55 0.01 0.18 0.23 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.07 0.33 0.10 -0.09 0.01 0.01 0.04 0.22 0.06 0.03 -0.01 -0.03 -0.06 0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.04 -0.10 0.67 0.29 -0.16 -0.21 -0.01 0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.09 0.15 -0.16 -0.27 0.14 0.04 0.06 -0.06 -0.17 -0.21 -0.06 0.22 0.10 0.29 -0.02 0.03 0.01 -0.01 0.01 0.00 -0.09 0.00 0.03 0.46 -0.19 -0.12 0.81 -0.16 -0.12 -0.01 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 0.10 0.09 0.00 -0.01 -0.01 -0.01 0.01 -0.04 -0.02 -0.04 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 -0.09 0.05 0.06 -0.08 0.07 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.61 0.61 0.14 -0.04 -0.01 -0.11 -0.33 -0.24 -0.12 0.00 -0.02 -0.04 -0.01 0.01 0.00 -0.01 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.39 -0.15 -0.05 -0.29 0.43 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.06 0.04 -0.14 -0.16 0.03 0.01 0.00 0.01 -0.37 -0.32 -0.01 -0.20 -0.11 -0.44 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 -0.08 0.03 0.17 0.50 0.16 -0.04 0.26 -0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.06 0.00 -0.15 -0.15 -0.02 0.01 0.01 0.03 -0.30 -0.26 0.01 -0.19 -0.09 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.02 0.42 -0.28 0.49 0.63 0.29 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.02 -0.04 -0.02 0.10 0.07 0.01 -0.13 -0.07 0.05 0.01 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.26 0.21 0.15 -0.24 -0.28 0.17 -0.24 -0.17 -0.18 0.37 0.33 -0.21 0.03 -0.08 0.48 0.23 0.25 0.33 -0.21 -0.24 -0.31 0.03 -0.01 -0.02 -0.09 0.09 0.04 0.01 -0.01 -0.05 0.07 0.51 0.54 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 0.15 -0.23 0.81 -0.12 -0.39 -0.30 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.05 0.04 0.03 0.05 -0.05 0.09 -0.81 -0.37 -0.35 0.26 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.08 0.08 -0.14 0.44 0.19 0.66 0.47 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.03 -0.27 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.02 -0.05 0.14 0.05 0.18 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.08 0.05 -0.11 0.94 0.00 0.00 0.02 -0.01 0.01 -0.11 0.06 0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.15 0.04 0.05 -0.07 0.04 -0.06 0.54 -0.54 -0.50 0.35 -0.02 -0.07 -0.08 0.01 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.05 0.70 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.02 0.52 0.40 -0.27 0.23 -0.39 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.05 0.54 0.38 -0.24 -0.26 0.37 -0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 6 1 1 1 8 1 1 6 1 6 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 7 6 1 1 1 8 1 1 6 1 6 1 1 12.00000 14.00307 12.00000 1.00783 1.00783 1.00783 15.99491 1.00783 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 86.06059 191.31580 1404.73739 1485.62841 0.9997 0.01822 0.01655 -0.01456 0.97979 -0.19948 -0.01985 0.19918 0.97976 asymmetric 1 0.45273 0.06166 0.05830 9.43331 1.28475 1.21480 295732.1 87.65 125.37 177.54 217.42 268.59 284.25 424.90 483.61 520.73 559.93 616.58 957.15 1175.43 1228.26 1347.64 1412.32 1466.13 1528.50 1621.13 1730.52 1796.93 1926.06 2082.23 2133.96 2369.97 2442.75 2950.53 4502.25 4576.86 4627.57 4659.15 4730.03 4813.34 5564.85 5726.61 0.112638 0.121769 0.122713 0.079019 -286.624439 -286.615308 -286.614364 -286.658059 76.411 29.797 91.964 0.000 0.000 0.000 0.889 2.981 39.271 0.889 2.981 27.481 74.634 23.836 25.212 1 0.597 1.973 4.427 2 0.601 1.958 3.723 3 0.610 1.930 3.047 4 0.619 1.901 2.658 5 0.632 1.858 2.261 6 0.637 1.843 2.156 7 0.690 1.682 1.443 8 0.717 1.603 1.230 9 0.736 1.551 1.114 10 0.757 1.493 1.003 11 0.790 1.408 0.863 0.450909e-36 -36.345911 -83.689553 0.291105e+16 15.464049 35.607289 0.635262e-49 -49.197047 -113.280387 1 0.338945e+01 0.530129 1.220667 2 0.236070e+01 0.373040 0.858957 3 0.165481e+01 0.218748 0.503686 4 0.134138e+01 0.127551 0.293698 5 0.107340e+01 0.030761 0.070829 6 0.101019e+01 0.004405 0.010142 7 0.645661e+00 -0.189996 -0.437481 8 0.553769e+00 -0.256672 -0.591008 9 0.505782e+00 -0.296037 -0.681650 10 0.461592e+00 -0.335741 -0.773073 11 0.407047e+00 -0.390355 -0.898827 0.410122e+03 2.612913 6.016454 1 0.392613e+01 0.593964 1.367654 2 0.291307e+01 0.464350 1.069206 3 0.222870e+01 0.348051 0.801417 4 0.193154e+01 0.285903 0.658316 5 0.168414e+01 0.226378 0.521254 6 0.162716e+01 0.211430 0.486836 7 0.131663e+01 0.119462 0.275072 8 0.124610e+01 0.095552 0.220016 9 0.121121e+01 0.083218 0.191617 10 0.118049e+01 0.072063 0.165930 11 0.114474e+01 0.058706 0.135176 0.100000e+01 0.000000 0.000000 0.313806e+08 7.496662 17.261701 0.226191e+06 5.354474 12.329133 opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3825 -0.3419 -1.3325 1.4279 -4.6777 -30.3345 -29.2759 -0.0498 1.4967 -1.3194 16.7516 -8.9051 -7.8466 -0.0498 1.4967 -1.3194 71.2666 3.9426 -2.5503 0.8222 -20.9544 3.5365 1.9681 -1.5445 1.5993 -5.9002 -456.4348 -121.1538 -69.2089 20.3747 28.3168 -6.7141 -6.4879 8.4412 -6.0894 -150.4449 -146.1885 -30.9074 -31.1205 9.1857 -3.3229 0 -286.7370777 1.841E-9 9.211E-6 0.1126384 0.1217693 C01 [X(C4H8N1O1)] -0.1762387 -0.0723958 -0.519793 -1.1134567 -0.11658 -0.1839408 0.017253 0.0471878 -0.0939941 -0.4744862 -0.1302107 0.0344994 1.0781843 -0.2230682 0.1866956 0.2241985 0.0167508 0.0590791 0.7108274 0.0480223 0.0318094 1.797264 0.2457847 -0.028512 -0.2703082 0.2708145 -0.030242 -0.6312198 -0.0594274 0.0247717 -0.1191108 0.0474412 -0.0176273 0.0119268 0.1225425 -0.0182357 0.118827 -0.0125742 0.0714154 0.0045823 -0.0423003 0.0047569 0.0235012 0.1708996 0.0150523 0.0242479 0.0150936 0.1292194 0.2827446 0.0229048 0.0163491 -0.1045285 0.2783451 0.0576379 -0.0373109 0.059648 0.3002852 -1.0600926 0.0963177 0.0221801 0.2781754 -0.5940664 -0.0370434 0.052514 -0.0455951 -0.5477429 0.2937908 -0.0192872 -0.0099111 0.1009157 0.3069495 0.0204657 -0.0614938 0.0189025 0.3524712 0.2438967 0.0168476 -0.0301976 -0.0317982 0.3569664 0.0205811 0.0976628 0.0073636 0.3099163 -0.9789338 -0.0990524 -0.0191536 -0.3635974 -0.3853269 -0.053454 -0.1993885 -0.0316961 0.0627354 0.1005141 -0.0588906 -0.0161966 -0.0833319 0.1123698 0.0021351 -0.0113097 0.0152052 0.0450694 0.1959651 0.1937279 0.0358259 0.2710278 0.0549995 -0.0137308 0.3936294 0.0677173 0.1049838 0.0857885 -0.041673 0.0408557 0.0326328 0.1247502 0.0527819 0.0303392 0.0245782 0.0003674 0.1888635 -0.0221722 -0.0011244 -0.1060671 0.1168176 0.018967 -0.0128388 0.0229729 0.0801988 108.1145932|8.8001892|49.4847549|4.9273766|3.4435046|47.3445 0.000007429 0.000003033 -0.000003539 -0.000015590 -0.000004568 -0.000000729 -0.000007786 -0.000010654 0.000016084 -0.000003453 0.000002881 0.000008439 0.000006775 -0.000006261 0.000012931 0.000004555 0.000003109 -0.000000519 -0.000024612 -0.000004320 -0.000015925 0.000003910 -0.000011880 0.000016080 0.000014021 0.000011027 -0.000014969 0.000012486 0.000014457 -0.000009892 -0.000000223 -0.000005699 0.000000271 0.000003233 0.000002587 -0.000002597 -0.000000679 0.000006482 -0.000001804 -0.000000067 -0.000000194 -0.000003830 78.0489 AuxInfo=1/0/N:1;3;10;12;2;7;4;5;6;8;9;11;13;14/rA:14nC0N0C0H0H0H0O0H0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;/rC:.5176,-.0015,-.4584;1.114,.6203,.3565;-.969,.9049,-.0589;-1.1644,1.2134,-1.0896;-.7234,1.7677,.5585;.4778,-.7646,-1.2231;3.164,-.6144,-.0975;3.8996,-.0877,-.4286;3.5194,-1.1212,.6407;-1.8576,-.0907,.5491;-1.8004,-.2154,1.626;-2.7544,-.7616,-.1864;-2.8246,-.645,-1.2656;-3.4729,-1.4254,.2829;