Gaussian 09 GINC-KIMIK2188 EGARCIAP Opt freq EM64L-G09RevD.01 22-Apr-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 24 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylpropanoate,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 140.0951 -1 1 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;/rA:24nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;/rC:.959,-2.3642,-1.4368;1.6264,-1.4254,-.7151;1.9715,-1.7739,.2989;2.5851,-1.1056,-1.2042;.8623,-.117,-.4347;1.5026,1.0028,.1163;-.5008,-.0138,-.7223;.8044,2.1824,.3725;2.5681,.9508,.3419;-1.204,1.167,-.4613;-.9991,-.8872,-1.1307;-.5674,2.2862,.0885;1.3277,3.0398,.794;-2.2674,1.2215,-.6915;-1.3277,3.5578,.3923;-2.2744,3.6002,-.1571;-1.567,3.6375,1.4617;-.7441,4.4482,.1295;-1.0676,-3.2993,-.2418;-.2118,-2.9122,-.7175;-.935,-3.0198,1.1266;-.8187,-1.9411,1.338;-1.8355,-3.3606,1.6608;-.0721,-3.5315,1.5973; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-111779.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylpropanoate,pcm) 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=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=136,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=136/2 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=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=136,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=136/2 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 18 19 20 21 22 23 24 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 16 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 2 20 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 1.3593 1.4794 1.1264 1.1227 1.5409 1.4027 1.3969 1.3944 1.0904 1.3989 1.0854 1.4048 1.0892 1.4 1.0894 1.5123 1.0954 1.0987 1.0966 1.0528 1.4029 1.1054 1.1011 1.1081 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 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 20 19 19 19 22 22 23 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 21 21 21 21 21 21 20 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 21 22 23 24 23 24 24 112.7235 114.5008 112.6278 116.0777 102.6327 104.5207 105.1204 121.536 120.6066 117.8572 121.2642 119.2861 119.4483 120.9638 117.7791 121.2393 120.9489 119.7622 119.2882 121.2947 119.5719 119.1332 117.67 120.8236 121.4975 111.4862 111.4707 111.5357 107.2855 107.9538 106.8716 106.8981 113.0052 109.5309 113.3239 107.177 106.7028 106.7316 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|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 A39 A40 1 1 20 20 19 19 7 7 -1 -2 179.7047 estimate D2E/DX2|estimate D2E/DX2 177.5876 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 20 20 20 2 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 20 20 20 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 19 19 19 2 2 2 19 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 3 4 5 21 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 22 23 24 55.938 172.7042 -66.0552 -18.7925 -170.1004 10.0412 62.7639 -117.0945 -44.9342 135.2074 -179.7555 0.664 0.1066 -179.4739 179.5073 1.0225 -0.3562 -178.8409 0.1351 -179.545 179.715 0.0348 0.373 -179.8024 178.805 -1.3704 -0.1261 178.8053 179.5555 -1.5131 -0.124 -179.0478 -179.9493 1.1269 162.1403 -77.9945 41.3783 -18.9696 100.8956 -139.7316 57.6305 177.0394 -63.9092 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|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-06 117 144 0.10000e-02 0.10000e-05 F 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 191 RedAO= T EigKep= 4.25D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Berny optimization. local minimum Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00483 0.00833 0.01332 0.01480 0.01599 0.02065 0.02073 0.02096 0.02105 0.02116 0.02126 0.02329 0.02968 0.04780 0.05560 0.07003 0.07055 0.07098 0.08473 0.09880 0.10252 0.10636 0.11711 0.14449 0.15332 0.15578 0.15962 0.16000 0.16000 0.16001 0.16005 0.16031 0.16081 0.16370 0.17226 0.21993 0.22989 0.23536 0.24268 0.25108 0.26172 0.28168 0.29717 0.31224 0.31255 0.32534 0.33177 0.33500 0.33862 0.34082 0.34187 0.34607 0.34778 0.34886 0.35193 0.36151 0.39756 0.41610 0.42150 0.45015 0.45547 0.45805 0.46282 0.48063 0.50494 -1.22489683e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.56107 2.79747 2.13160 2.12402 2.91406 2.65031 2.63987 2.63458 2.06104 2.64325 2.05110 2.65402 2.05902 2.64537 2.05896 2.85824 2.07042 2.07681 2.07271 1.98903 2.64702 2.08974 2.08202 2.09546 1.98364 2.00276 1.96729 2.02867 1.78954 1.81980 1.83087 2.12021 2.10581 2.05715 2.11733 2.08060 2.08524 2.11000 2.05588 2.11693 2.11007 2.09099 2.08212 2.11791 2.08651 2.07877 2.05389 2.10867 2.12043 1.94567 1.94692 1.94731 1.87160 1.88302 1.86524 1.86228 1.97393 1.91199 1.97912 1.86929 1.86115 1.86180 3.12635 3.10671 1.00267 3.04253 -1.12638 -0.34651 -2.99554 0.14884 1.06470 -2.07411 -0.81013 2.33426 -3.13629 0.01122 0.00258 -3.13309 3.13145 0.01898 -0.00745 -3.11992 0.00271 -3.13491 3.13837 0.00074 0.00722 -3.13630 3.11865 -0.02487 -0.00310 3.11744 3.13454 -0.02811 -0.00179 -3.12217 -3.14147 0.02133 2.82036 -1.37105 0.71376 -0.34310 1.74868 -2.44970 0.99427 3.07797 -1.12765 0.00000 0.00003 0.00000 0.00001 -0.00001 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 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 0.00019 -0.00004 -0.00002 -0.00005 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00006 0.00002 -0.00001 0.00002 0.00000 -0.00025 -0.00004 -0.00006 0.00001 0.00006 0.00004 0.00000 -0.00005 0.00008 -0.00003 0.00004 -0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00006 -0.00017 -0.00010 -0.00009 -0.00013 -0.00008 0.00021 0.00021 0.00021 0.00021 0.00013 0.00013 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00005 0.00000 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00004 -0.00005 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 -0.00013 -0.00013 -0.00010 -0.00011 -0.00011 -0.00007 0.00014 0.00012 0.00013 -0.00002 0.00018 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00005 0.00001 0.00001 0.00000 -0.00017 -0.00005 0.00008 0.00003 -0.00001 -0.00007 0.00001 -0.00004 0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00018 0.00021 0.00018 0.00019 0.00030 -0.00020 -0.00027 -0.00037 -0.00017 -0.00027 -0.00014 -0.00024 -0.00011 -0.00004 -0.00002 0.00005 0.00011 0.00009 0.00002 0.00000 0.00001 0.00003 -0.00006 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 0.00000 0.00002 0.00002 0.00004 -0.00053 -0.00055 -0.00054 -0.00056 -0.00057 -0.00056 0.00014 0.00015 0.00017 0.00006 0.00037 -0.00004 0.00001 -0.00006 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00043 -0.00008 0.00002 0.00004 0.00005 -0.00003 0.00001 -0.00009 0.00012 -0.00003 0.00005 -0.00006 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00004 0.00001 -0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00024 0.00004 0.00008 0.00011 0.00016 -0.00028 -0.00006 -0.00016 0.00004 -0.00005 -0.00001 -0.00010 -0.00011 -0.00006 -0.00002 0.00003 0.00010 0.00014 0.00001 0.00005 0.00001 0.00005 -0.00004 -0.00001 0.00001 -0.00003 -0.00003 -0.00006 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00066 -0.00068 -0.00063 -0.00067 -0.00068 -0.00063 0.00027 0.00028 0.00030 2.56113 2.79784 2.13155 2.12403 2.91400 2.65033 2.63989 2.63456 2.06105 2.64324 2.05110 2.65401 2.05903 2.64535 2.05898 2.85824 2.07043 2.07682 2.07272 1.98902 2.64699 2.08974 2.08206 2.09546 1.98321 2.00268 1.96731 2.02871 1.78959 1.81977 1.83087 2.12012 2.10593 2.05712 2.11737 2.08054 2.08526 2.10997 2.05589 2.11694 2.11004 2.09101 2.08213 2.11794 2.08648 2.07876 2.05389 2.10869 2.12041 1.94567 1.94696 1.94732 1.87157 1.88299 1.86525 1.86225 1.97393 1.91203 1.97909 1.86928 1.86115 1.86181 3.12659 3.10674 1.00275 3.04264 -1.12622 -0.34679 -2.99561 0.14868 1.06474 -2.07416 -0.81013 2.33416 -3.13641 0.01116 0.00256 -3.13305 3.13155 0.01912 -0.00744 -3.11987 0.00272 -3.13486 3.13832 0.00074 0.00722 -3.13633 3.11862 -0.02493 -0.00309 3.11744 3.13452 -0.02814 -0.00181 -3.12219 -3.14145 0.02135 2.81970 -1.37172 0.71313 -0.34377 1.74800 -2.45034 0.99454 3.07824 -1.12735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.001433 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.452131e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 2 20 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 1.3553 1.4804 1.128 1.124 1.5421 1.4025 1.397 1.3942 1.0907 1.3987 1.0854 1.4044 1.0896 1.3999 1.0896 1.5125 1.0956 1.099 1.0968 1.0526 1.4007 1.1058 1.1018 1.1089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 20 19 19 19 22 22 23 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 21 21 21 21 21 21 20 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 21 22 23 24 23 24 24 113.6542 114.7499 112.7174 116.2344 102.533 104.2666 104.901 121.4793 120.6543 117.8662 121.3138 119.2097 119.4756 120.8939 117.7931 121.2914 120.8979 119.8051 119.2966 121.3471 119.5482 119.1047 117.6795 120.8177 121.4915 111.4787 111.5504 111.5725 107.235 107.8892 106.8706 106.7006 113.098 109.549 113.3952 107.1027 106.6361 106.6731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 1 20 19 7 -1 179.1267 -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 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 20 20 20 2 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 20 20 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 19 19 2 2 2 19 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 3 4 5 21 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 22 23 57.4488 174.3244 -64.5369 -19.8537 -171.6321 8.5279 61.0025 -118.8375 -46.4167 133.7432 -179.6964 0.643 0.148 -179.5126 179.4186 1.0877 -0.4271 -178.7581 0.1555 -179.6171 179.8152 0.0426 0.4134 -179.6968 178.6856 -1.4247 -0.1776 178.6159 179.5961 -1.6104 -0.1025 -178.8874 -179.9927 1.2224 161.5949 -78.5552 40.8952 -19.6581 100.1919 -140.3577 56.9672 176.3546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0191774755 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylPropanoate 6.077700 1.897506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;/rA:24nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;/rC:.959,-2.3642,-1.4368;1.6265,-1.4254,-.7151;1.9715,-1.7739,.2989;2.5851,-1.1056,-1.2042;.8623,-.117,-.4347;1.5026,1.0028,.1163;-.5008,-.0138,-.7223;.8044,2.1824,.3725;2.5681,.9508,.3419;-1.204,1.167,-.4613;-.9991,-.8872,-1.1307;-.5674,2.2862,.0885;1.3277,3.0398,.794;-2.2674,1.2215,-.6916;-1.3277,3.5578,.3923;-2.2744,3.6002,-.1571;-1.567,3.6375,1.4617;-.7441,4.4482,.1295;-1.0676,-3.2993,-.2418;-.2118,-2.9122,-.7175;-.935,-3.0199,1.1266;-.8187,-1.9411,1.338;-1.8355,-3.3606,1.6608;-.0721,-3.5315,1.5973; 0.000000 1.359266 0.000000 2.094355 1.126413 0.000000 2.069345 1.122658 1.755646 0.000000 2.462434 1.540940 2.124549 2.130110 0.000000 3.747620 2.569644 2.821958 2.713140 1.402689 0.000000 2.857631 2.553005 3.202037 3.308584 1.396928 2.397943 0.000000 4.895832 3.856813 4.125499 4.058038 2.437648 1.394415 2.779448 0.000000 4.091710 2.765922 2.789553 2.572804 2.157075 1.090428 3.388365 2.151397 0.000000 4.254378 3.846622 4.394370 4.480387 2.432916 2.772391 1.398884 2.400027 3.862766 0.000000 2.471777 2.712220 3.413912 3.591621 2.131375 3.374301 1.085384 3.864585 4.274600 2.170204 0.000000 5.126663 4.385748 4.793165 4.807661 2.844842 2.435691 2.439588 1.404785 3.417493 1.400030 3.426829 0.000000 5.857897 4.722740 4.881662 4.770499 3.419229 2.153781 3.868624 1.089244 2.471216 3.390038 4.953727 2.158005 0.000000 4.880819 4.708355 5.284074 5.405978 3.413591 3.861729 2.155865 3.389921 4.952120 1.089374 2.499578 2.152171 4.293858 0.000000 6.606388 5.897902 6.270537 6.293286 4.357040 3.822824 3.831708 2.537286 4.687874 2.541600 4.710120 1.512348 2.735049 2.741525 0.000000 6.904120 6.386296 6.864138 6.845110 4.871714 4.591994 4.065222 3.430701 5.542423 2.675597 4.765609 2.168115 3.767420 2.438028 1.095417 0.000000 7.127596 6.369436 6.569324 6.844237 4.857366 4.263042 4.386180 2.987845 5.056834 3.151677 5.245577 2.170433 3.030199 3.311224 1.098717 1.767018 0.000000 7.194618 6.389985 6.790963 6.611107 4.872337 4.113147 4.549038 2.755114 4.821593 3.365532 5.488120 2.169608 2.591796 3.661420 1.096573 1.772838 1.763235 0.000000 2.531683 3.315581 3.443115 4.368057 3.726722 5.024127 3.368475 5.824983 5.623326 4.473707 2.571551 5.617485 6.855141 4.698837 6.891186 7.004735 7.160318 7.763069 0.000000 1.479395 2.364268 2.663763 3.364990 3.007806 4.354516 2.912806 5.308088 4.875747 4.205926 2.211628 5.272479 6.330884 4.616653 6.658612 6.854176 7.034483 7.428042 1.052796 0.000000 3.253983 3.534884 3.268836 4.635491 3.754281 4.810874 3.555805 5.536961 5.352917 4.485905 3.106111 5.419089 6.476814 4.803131 6.630111 6.875116 6.695688 7.536721 1.402939 1.983750 0.000000 3.322479 3.234194 2.982074 4.329684 3.048848 3.943016 2.839117 4.535411 4.563514 3.611914 2.690322 4.415189 5.450825 4.027375 5.602736 5.921184 5.629921 6.502974 2.098184 2.352937 1.105422 0.000000 4.289226 4.623342 4.343461 5.730142 4.710677 5.706835 4.320003 6.273306 6.302360 5.039974 3.822312 5.997196 7.191795 5.168771 7.052035 7.207705 7.006137 8.032039 2.052671 2.914388 1.101072 1.775732 0.000000 3.410496 3.559198 2.991840 4.559974 4.081752 5.023227 4.235414 5.909059 5.351391 5.253047 3.910722 6.030479 6.766508 5.713930 7.299710 7.667409 7.324451 8.141309 2.104098 2.400242 1.108126 1.775955 1.772801 0.000000 1.8395510 0.5846572 0.4990972 -10.16164 -10.15546 -10.15297 -10.15160 -10.14321 -10.14092 -0.92171 -0.86052 -0.81555 -0.73737 -0.70479 -0.66070 -0.61373 -0.58183 -0.56514 -0.52483 -0.45377 -0.43034 -0.42477 -0.41235 -0.39496 -0.38218 -0.37517 -0.36855 -0.36344 -0.36245 -0.35183 -0.31115 -0.31002 -0.30044 -0.28959 -0.25568 -0.21556 -0.19779 -0.19130 -0.14338 -0.13908 0.03284 0.03915 0.12785 0.13997 0.15021 0.15881 0.17072 0.18878 0.19876 0.20504 0.20587 0.21130 0.21915 0.22361 0.25171 0.25655 0.26225 0.28982 0.31160 0.35287 0.35860 0.38620 0.39021 0.43512 0.51328 0.54491 0.55170 0.55449 0.57597 0.57762 0.58960 0.59566 0.60601 0.61372 0.63012 0.63377 0.64974 0.65584 0.68957 0.69321 0.72834 0.74499 0.74933 0.75880 0.77627 0.78226 0.80988 0.81702 0.85523 0.85945 0.87507 0.88692 0.89631 0.90183 0.91517 0.92373 0.93084 0.93936 0.94906 0.97482 0.98786 1.01098 1.02003 1.04100 1.06628 1.10616 1.10939 1.13603 1.16657 1.17488 1.19565 1.22382 1.24206 1.24846 1.29617 1.30355 1.32072 1.41095 1.42647 1.46244 1.47834 1.49610 1.50959 1.52280 1.54730 1.55420 1.56878 1.58269 1.72862 1.73576 1.77638 1.82268 1.83148 1.85206 1.85838 1.87012 1.87983 1.92000 1.93741 1.95394 1.96115 2.02529 2.05145 2.06548 2.11208 2.12409 2.15149 2.15676 2.16887 2.18726 2.19277 2.20752 2.24415 2.28613 2.30703 2.32651 2.35010 2.37125 2.37253 2.40444 2.44597 2.46851 2.48607 2.54420 2.55204 2.63861 2.66171 2.69982 2.71718 2.79495 2.83069 2.86104 2.90299 2.94192 2.96449 3.03517 3.14061 3.44332 3.91866 4.11572 4.13000 4.15267 4.18371 4.24996 4.27947 4.35187 4.38665 4.50345 4.75439 -1.0300 10.9611 4.9916 12.0882 -74.1322 -103.1755 -77.6843 -0.9455 4.1466 -10.9084 10.8652 -18.1782 7.3130 -0.9455 4.1466 -10.9084 -2.7009 124.8272 36.3909 8.7836 25.0308 14.2943 -8.6113 17.5597 44.2281 -5.5214 -665.7060 -2557.0960 -328.6112 61.8139 69.0952 18.8356 -137.1274 68.3683 -80.8178 -532.9843 -170.0217 -463.1067 -36.5061 36.8731 39.3227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;/rA:24nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;/rC:.9636,-2.3763,-1.4229;1.6327,-1.4273,-.7241;2.0001,-1.7585,.2897;2.5807,-1.1014,-1.2325;.8647,-.1203,-.4416;1.5017,.9973,.1171;-.4972,-.0169,-.7347;.8025,2.1752,.3768;2.5664,.9434,.3471;-1.2015,1.1621,-.4694;-.9936,-.8892,-1.1479;-.5681,2.2788,.0888;1.3234,3.0308,.8057;-2.2645,1.217,-.7022;-1.3317,3.5468,.4;-2.2721,3.5965,-.1599;-1.5843,3.6142,1.4674;-.7458,4.4409,.1545;-1.0783,-3.2874,-.2338;-.2167,-2.9164,-.7112;-.938,-3.0004,1.13;-.7923,-1.9233,1.3339;-1.8478,-3.3118,1.6678;-.0892,-3.5314,1.6067; 0.000000 1.355261 0.000000 2.095023 1.127992 0.000000 2.067999 1.123984 1.756689 0.000000 2.462173 1.542052 2.123110 2.129006 0.000000 3.747338 2.569742 2.805828 2.718522 1.402485 0.000000 2.859075 2.554616 3.212324 3.301151 1.396957 2.397908 0.000000 4.897071 3.857376 4.112871 4.060540 2.437841 1.394159 2.780364 0.000000 4.089323 2.763965 2.761206 2.583913 2.156254 1.090654 3.388023 2.151647 0.000000 4.256426 3.847441 4.399574 4.473345 2.431984 2.770977 1.398750 2.399719 3.861592 0.000000 2.473393 2.714210 3.432874 3.581619 2.131567 3.374314 1.085398 3.865489 4.274087 2.170638 0.000000 5.128462 4.386295 4.789113 4.804845 2.844274 2.434559 2.439957 1.404446 3.416951 1.399869 3.427361 0.000000 5.859424 4.723410 4.864316 4.775998 3.419873 2.154294 3.869890 1.089589 2.472403 3.390097 4.954977 2.158075 0.000000 4.883824 4.709685 5.293761 5.397405 3.412930 3.860500 2.155641 3.389551 4.951129 1.089557 2.500007 2.151868 4.293732 0.000000 6.608642 5.898547 6.265686 6.291055 4.356593 3.822012 3.831947 2.537067 4.687842 2.541535 4.710476 1.512516 2.734991 2.740926 0.000000 6.909290 6.387796 6.865059 6.838836 4.871653 4.590604 4.066553 3.429505 5.541416 2.677289 4.767794 2.168323 3.765612 2.440434 1.095618 0.000000 7.122655 6.369386 6.565139 6.846465 4.856828 4.265556 4.383630 2.992876 5.061355 3.148103 5.241179 2.171788 3.038598 3.303979 1.098999 1.766832 0.000000 7.203066 6.392567 6.781625 6.611060 4.873747 4.112259 4.552427 2.753193 4.820828 3.368578 5.492545 2.170408 2.587233 3.665211 1.096828 1.772480 1.763656 0.000000 2.532491 3.324175 3.476802 4.377709 3.721477 5.013852 3.359294 5.809581 5.614417 4.457510 2.567909 5.598864 6.838790 4.681527 6.868249 6.987041 7.126247 7.745252 0.000000 1.480356 2.374464 2.693823 3.375135 3.010086 4.353903 2.913161 5.305438 4.874859 4.202741 2.214488 5.268191 6.327918 4.612925 6.652169 6.851740 7.018998 7.426973 1.052551 0.000000 3.243951 3.538517 3.298630 4.644252 3.743674 4.791673 3.545799 5.512186 5.333664 4.467028 3.106302 5.393609 6.449424 4.785740 6.599553 6.852930 6.654715 7.507479 1.400740 1.979219 0.000000 3.299796 3.219052 2.985814 4.317332 3.024796 3.908127 2.828552 4.500885 4.524753 3.597157 2.696180 4.388460 5.412864 4.021807 5.575460 5.906753 5.595528 6.472808 2.097696 2.345204 1.105845 0.000000 4.281549 4.624555 4.372437 5.736652 4.689699 5.673841 4.295608 6.228859 6.271904 5.000144 3.811373 5.948589 7.143453 5.128429 6.993891 7.158565 6.933966 7.975571 2.051524 2.911392 1.101760 1.775776 0.000000 3.409022 3.581197 3.040237 4.592880 4.091637 5.025879 4.242668 5.905393 5.353810 5.251344 3.922607 6.024274 6.760194 5.710541 7.287049 7.661109 7.301718 8.130081 2.103608 2.401434 1.108871 1.776123 1.773278 0.000000 1.8324034 0.5875591 0.5007653 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= 190 190 190 190 190 MxSgAt= 24 MxSgA2= 24. 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= 191 RedAO= T EigKep= 4.25D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 190 190 190 190 190 MxSgAt= 24 MxSgA2= 24. 1 -4.05241968e-01 4.31244637e+00 1.96384485e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 6 1 1 6 6 6 6 1 6 1 6 1 1 6 1 1 1 8 1 6 1 1 1 0.000903099 0.001741092 0.001463455 -0.001325731 -0.002117679 -0.001649899 0.000126166 0.000167608 0.000538665 0.000258945 0.000311330 -0.000112880 0.000259519 0.000299614 0.000206388 -0.000517575 0.000127906 -0.000051914 -0.000341954 -0.000049218 -0.000173852 -0.000226855 -0.000148441 -0.000106821 0.000096473 -0.000068870 -0.000006768 0.000528413 -0.000023355 0.000164401 0.000028532 -0.000094447 -0.000031778 0.000244398 -0.000250576 -0.000202605 0.000071889 0.000221132 0.000088517 -0.000094975 -0.000027628 -0.000011091 0.000178485 -0.000230775 0.000150029 -0.000074719 0.000049455 -0.000063961 -0.000148143 0.000106378 0.000131911 -0.000014577 0.000188658 -0.000086244 -0.000360783 0.000249610 0.001580928 0.000336988 -0.000407627 -0.000475339 0.000134724 -0.000132485 -0.001974799 0.000044774 0.000229318 0.000226758 -0.000303534 -0.000078445 0.000186954 0.000196441 -0.000062554 0.000209944 0.002117679 0.000582434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -501.318578692718 -501.318581120996 -0.000002428278 -501.318581124326 -0.000000003329 -501.318581155318 -0.000000030992 -501.318581155658 -0.000000000340 -501.318581155773 -0.000000000115 -501.318581155780 -0.000000000008 -501.318581156 7 4.966651542635e+02 -2.363407392226e+03 7.744399139100e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=175337624. IVT= 381451 IEndB= 381451 NGot= 5502926848 MDV= 5334431782 LenX= 5334431782 LenY= 5334394860 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT2795.500S 2024-04-22T14:24:06.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O C H H C C C C H C H C H H C H H H O H C H H H -0.754796 -0.019711 0.039155 0.045425 0.119608 -0.197883 -0.191405 -0.199811 0.105609 -0.208236 0.128203 0.164913 0.108918 0.110083 -0.532323 0.151645 0.155964 0.151280 -0.718843 0.428161 -0.183911 0.105002 0.103134 0.089820 -1.00000 -10.16167 -10.15542 -10.15288 -10.15147 -10.14304 -10.14084 -0.92284 -0.86216 -0.81564 -0.73730 -0.70476 -0.66061 -0.61347 -0.58170 -0.56500 -0.52468 -0.45389 -0.43066 -0.42457 -0.41221 -0.39484 -0.38216 -0.37531 -0.36855 -0.36338 -0.36250 -0.35179 -0.31165 -0.31006 -0.30043 -0.29039 -0.25555 -0.21552 -0.19778 -0.19151 -0.14385 -0.13938 0.03291 0.03935 0.12785 0.14042 0.15029 0.15900 0.17055 0.18824 0.19880 0.20510 0.20582 0.21119 0.21971 0.22329 0.25185 0.25652 0.26222 0.29004 0.31152 0.35263 0.35863 0.38600 0.39033 0.43500 0.51311 0.54520 0.55171 0.55503 0.57564 0.57843 0.58968 0.59573 0.60590 0.61334 0.63022 0.63373 0.64983 0.65621 0.69063 0.69352 0.72867 0.74552 0.74995 0.75888 0.77653 0.78240 0.80964 0.81693 0.85362 0.85936 0.87499 0.88669 0.89602 0.90123 0.91529 0.92407 0.93036 0.93807 0.94861 0.97377 0.98654 1.01128 1.01939 1.04096 1.06722 1.10600 1.10954 1.13796 1.16589 1.17477 1.19508 1.22379 1.24152 1.25094 1.29659 1.30574 1.32025 1.40888 1.42664 1.46274 1.47803 1.49678 1.50952 1.52294 1.54799 1.55435 1.56828 1.58176 1.72714 1.73500 1.77634 1.82185 1.82954 1.85182 1.85858 1.87015 1.87834 1.91991 1.93730 1.95448 1.96037 2.02513 2.05182 2.06549 2.11363 2.12299 2.15223 2.15749 2.16919 2.18871 2.19199 2.20728 2.24323 2.28805 2.30612 2.32661 2.35038 2.37152 2.37330 2.40365 2.44785 2.46859 2.48824 2.54377 2.55568 2.63850 2.66189 2.69956 2.71808 2.79512 2.83109 2.86114 2.90382 2.94177 2.96626 3.03617 3.14116 3.44367 3.91732 4.11582 4.13055 4.15275 4.18465 4.25007 4.27882 4.35119 4.38642 4.50381 4.75464 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O C H H C C C C H C H C H H C H H H O H C H H H -0.752832 -0.016559 0.036737 0.044112 0.118724 -0.197567 -0.191581 -0.199932 0.105315 -0.208097 0.128041 0.165028 0.108924 0.109845 -0.532362 0.151518 0.155944 0.151022 -0.716927 0.427555 -0.183819 0.105272 0.102815 0.088823 -1.00000 -4.11026201e-01 4.30632935e+00 1.93565571e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0447 10.9456 4.9199 12.0459 -74.3079 -103.1616 -77.5187 -0.9069 4.1499 -10.6906 10.6882 -18.1655 7.4773 -0.9069 4.1499 -10.6906 -2.8754 124.5556 35.9859 8.5551 25.4464 14.3218 -8.5700 17.3944 43.7317 -5.5805 -669.5131 -2542.2196 -329.4455 62.6321 69.9321 20.2954 -135.7770 68.8176 -80.6240 -532.4247 -170.5868 -460.8180 -36.6038 37.6974 39.4461 0 -501.3185812 7.401E-9 1.175E-5 7.9464174,-13.5056274,5.55921,-0.6742388,3.0853735,-7.9481954 C01 [X(C9H13O2)] -0.4488826 4.0712274 1.6834697 0.000040833 -0.000007747 -0.000021371 -0.000001648 0.000011687 0.000014291 -0.000001038 0.000007402 0.000006204 0.000009359 0.000006870 0.000004941 0.000003386 -0.000017708 0.000003517 -0.000013130 0.000013313 0.000001411 -0.000011130 0.000002759 -0.000003118 -0.000002875 0.000001539 -0.000010397 0.000000564 0.000004890 -0.000002486 0.000008602 -0.000004617 0.000002867 0.000003317 -0.000006174 0.000004875 -0.000005648 -0.000003537 -0.000011170 -0.000008058 0.000008726 -0.000009751 -0.000005116 -0.000009256 -0.000007875 -0.000004935 -0.000010217 -0.000011913 -0.000011890 -0.000003936 -0.000017640 -0.000017000 0.000000785 -0.000013087 -0.000012362 0.000001254 -0.000015318 0.000020723 0.000006486 0.000024031 -0.000017612 -0.000006903 0.000036597 0.000007059 -0.000006334 -0.000013845 0.000003154 0.000004555 0.000008042 0.000003669 -0.000000830 0.000018995 0.000011777 0.000006994 0.000012200 140.0951 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;/rA:24nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;/rC:.9636,-2.3763,-1.4229;1.6327,-1.4273,-.7241;2.0001,-1.7585,.2897;2.5807,-1.1014,-1.2325;.8647,-.1203,-.4416;1.5017,.9973,.1171;-.4972,-.0169,-.7347;.8025,2.1752,.3768;2.5664,.9434,.3471;-1.2015,1.1621,-.4694;-.9936,-.8892,-1.1479;-.5681,2.2788,.0888;1.3234,3.0308,.8057;-2.2645,1.217,-.7022;-1.3317,3.5468,.4;-2.2721,3.5965,-.1599;-1.5843,3.6142,1.4674;-.7458,4.4409,.1545;-1.0783,-3.2874,-.2338;-.2167,-2.9164,-.7112;-.938,-3.0004,1.13;-.7923,-1.9233,1.3339;-1.8478,-3.3118,1.6678;-.0892,-3.5314,1.6067; Gaussian 09 GINC-KIMIK2188 EGARCIAP Opt freq EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;/rA:24nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;/rC:.9636,-2.3763,-1.4229;1.6327,-1.4273,-.7241;2.0001,-1.7585,.2897;2.5807,-1.1014,-1.2325;.8647,-.1203,-.4416;1.5017,.9973,.1171;-.4972,-.0169,-.7347;.8025,2.1752,.3768;2.5664,.9434,.3471;-1.2015,1.1621,-.4694;-.9936,-.8892,-1.1479;-.5681,2.2788,.0888;1.3234,3.0308,.8057;-2.2645,1.217,-.7022;-1.3317,3.5468,.4;-2.2721,3.5965,-.1599;-1.5843,3.6142,1.4674;-.7458,4.4409,.1545;-1.0783,-3.2874,-.2338;-.2167,-2.9164,-.7112;-.938,-3.0004,1.13;-.7923,-1.9233,1.3339;-1.8478,-3.3118,1.6678;-.0892,-3.5314,1.6067; 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 18 19 20 21 22 23 24 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 16 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 0 1 1 1 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-111780.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 2 20 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 1.3553 1.4804 1.128 1.124 1.5421 1.4025 1.397 1.3942 1.0907 1.3987 1.0854 1.4044 1.0896 1.3999 1.0896 1.5125 1.0956 1.099 1.0968 1.0526 1.4007 1.1058 1.1018 1.1089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 20 19 19 19 22 22 23 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 21 21 21 21 21 21 20 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 21 22 23 24 23 24 24 113.6542 114.7499 112.7174 116.2344 102.533 104.2666 104.901 121.4793 120.6543 117.8662 121.3138 119.2097 119.4756 120.8939 117.7931 121.2914 120.8979 119.8051 119.2966 121.3471 119.5482 119.1047 117.6795 120.8177 121.4915 111.4787 111.5504 111.5725 107.235 107.8892 106.8706 106.7006 113.098 109.549 113.3952 107.1027 106.6361 106.6731 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 1 1 20 20 19 19 7 7 -1 -2 179.1267 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0012 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 20 20 20 2 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 20 20 20 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 19 19 19 2 2 2 19 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 3 4 5 21 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 22 23 24 57.4488 174.3244 -64.5369 -19.8537 -171.6321 8.5279 61.0025 -118.8375 -46.4167 133.7432 -179.6964 0.643 0.148 -179.5126 179.4186 1.0877 -0.4271 -178.7581 0.1555 -179.6171 179.8152 0.0426 0.4134 -179.6968 178.6856 -1.4247 -0.1776 178.6159 179.5961 -1.6104 -0.1025 -178.8874 -179.9927 1.2224 161.5949 -78.5552 40.8952 -19.6581 100.1919 -140.3577 56.9672 176.3546 -64.6096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00107 0.00171 0.00531 0.01593 0.01602 0.01726 0.01851 0.02052 0.02078 0.02404 0.02549 0.02665 0.02701 0.03372 0.05164 0.05729 0.05960 0.06134 0.06628 0.07034 0.09397 0.09476 0.10879 0.11363 0.11532 0.11651 0.12169 0.12442 0.13047 0.13305 0.14575 0.14805 0.14947 0.17328 0.18304 0.18872 0.18957 0.19137 0.19310 0.19848 0.20846 0.23922 0.25276 0.26567 0.29627 0.30006 0.30615 0.31181 0.31684 0.32279 0.32936 0.33657 0.34325 0.34604 0.34839 0.35281 0.35437 0.38150 0.41155 0.41330 0.41818 0.46594 0.46732 0.47574 0.50468 Angle between quadratic step and forces= 81.95 degrees. 1 2 3 0.00539808 0.00004219 0.00000000 0.00004073 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.56107 2.79747 2.13160 2.12402 2.91406 2.65031 2.63987 2.63458 2.06104 2.64325 2.05110 2.65402 2.05902 2.64537 2.05896 2.85824 2.07042 2.07681 2.07271 1.98903 2.64702 2.08974 2.08202 2.09546 1.98364 2.00276 1.96729 2.02867 1.78954 1.81980 1.83087 2.12021 2.10581 2.05715 2.11733 2.08060 2.08524 2.11000 2.05588 2.11693 2.11007 2.09099 2.08212 2.11791 2.08651 2.07877 2.05389 2.10867 2.12043 1.94567 1.94692 1.94731 1.87160 1.88302 1.86524 1.86228 1.97393 1.91199 1.97912 1.86929 1.86115 1.86180 3.12635 3.10671 1.00267 3.04253 -1.12638 -0.34651 -2.99554 0.14884 1.06470 -2.07411 -0.81013 2.33426 -3.13629 0.01122 0.00258 -3.13309 3.13145 0.01898 -0.00745 -3.11992 0.00271 -3.13491 3.13837 0.00074 0.00722 -3.13630 3.11865 -0.02487 -0.00310 3.11744 3.13454 -0.02811 -0.00179 -3.12217 -3.14147 0.02133 2.82036 -1.37105 0.71376 -0.34310 1.74868 -2.44970 0.99427 3.07797 -1.12765 0.00000 0.00003 0.00000 0.00001 -0.00001 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 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 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0.00034 0.00050 0.00037 -0.00007 0.00012 0.00005 0.00024 0.00003 -0.00008 -0.00010 -0.00020 0.00009 0.00015 -0.00011 -0.00004 0.00000 -0.00013 0.00011 -0.00002 -0.00018 -0.00074 -0.00024 -0.00080 0.00013 0.00069 0.00027 0.00082 -0.01622 -0.01661 -0.01638 -0.01679 -0.01718 -0.01696 0.00218 0.00220 0.00221 -0.00001 0.00138 0.00000 0.00004 0.00000 -0.00010 0.00012 0.00010 0.00001 -0.00013 -0.00001 -0.00012 -0.00001 0.00010 0.00002 -0.00001 0.00007 0.00006 -0.00010 -0.00038 -0.00001 0.00002 0.00001 -0.00004 -0.00066 -0.00003 0.00007 0.00004 0.00001 -0.00008 -0.00002 0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00000 -0.00004 0.00004 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00004 0.00000 0.00034 -0.00036 0.00001 0.00004 -0.00002 -0.00034 0.00013 0.00017 0.00009 0.00002 -0.00002 -0.00004 0.00001 -0.00001 0.00004 0.00018 0.00008 -0.00030 -0.00025 -0.00019 0.00027 0.00039 0.00027 0.00046 0.00034 0.00050 0.00037 -0.00007 0.00012 0.00005 0.00024 0.00003 -0.00008 -0.00010 -0.00020 0.00009 0.00015 -0.00011 -0.00004 0.00000 -0.00013 0.00011 -0.00002 -0.00018 -0.00074 -0.00024 -0.00080 0.00013 0.00069 0.00027 0.00082 -0.01622 -0.01661 -0.01638 -0.01679 -0.01718 -0.01696 0.00218 0.00220 0.00221 2.56106 2.79885 2.13160 2.12406 2.91405 2.65021 2.63999 2.63468 2.06105 2.64312 2.05110 2.65390 2.05902 2.64547 2.05899 2.85823 2.07049 2.07687 2.07261 1.98866 2.64700 2.08976 2.08203 2.09542 1.98298 2.00274 1.96736 2.02871 1.78955 1.81971 1.83084 2.12021 2.10584 2.05713 2.11736 2.08057 2.08524 2.11000 2.05584 2.11697 2.11005 2.09099 2.08214 2.11792 2.08654 2.07873 2.05390 2.10901 2.12007 1.94568 1.94696 1.94729 1.87127 1.88315 1.86541 1.86237 1.97396 1.91197 1.97908 1.86931 1.86114 1.86183 3.12653 3.10678 1.00237 3.04228 -1.12658 -0.34624 -2.99515 0.14911 1.06516 -2.07377 -0.80963 2.33463 -3.13636 0.01134 0.00264 -3.13284 3.13147 0.01890 -0.00755 -3.12012 0.00280 -3.13476 3.13826 0.00070 0.00722 -3.13643 3.11876 -0.02489 -0.00328 3.11670 3.13430 -0.02891 -0.00165 -3.12148 -3.14120 0.02216 2.80415 -1.38765 0.69738 -0.35989 1.73149 -2.46666 0.99645 3.08017 -1.12544 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.030161 0.005398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.907157e-07 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0192049871 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylPropanoate 6.077700 1.897506 0.000000 1.355261 0.000000 2.095023 1.127992 0.000000 2.067999 1.123984 1.756689 0.000000 2.462173 1.542052 2.123110 2.129006 0.000000 3.747338 2.569742 2.805828 2.718522 1.402485 0.000000 2.859075 2.554616 3.212324 3.301151 1.396957 2.397908 0.000000 4.897071 3.857376 4.112871 4.060540 2.437841 1.394159 2.780364 0.000000 4.089323 2.763965 2.761206 2.583913 2.156254 1.090654 3.388023 2.151647 0.000000 4.256426 3.847441 4.399574 4.473345 2.431984 2.770977 1.398750 2.399719 3.861592 0.000000 2.473393 2.714210 3.432874 3.581619 2.131567 3.374314 1.085398 3.865489 4.274087 2.170638 0.000000 5.128462 4.386295 4.789113 4.804845 2.844274 2.434559 2.439957 1.404446 3.416951 1.399869 3.427361 0.000000 5.859424 4.723410 4.864316 4.775998 3.419873 2.154294 3.869890 1.089589 2.472403 3.390097 4.954977 2.158075 0.000000 4.883824 4.709685 5.293761 5.397405 3.412930 3.860500 2.155641 3.389551 4.951129 1.089557 2.500007 2.151868 4.293732 0.000000 6.608642 5.898547 6.265686 6.291055 4.356593 3.822012 3.831947 2.537067 4.687842 2.541535 4.710476 1.512516 2.734991 2.740926 0.000000 6.909290 6.387796 6.865059 6.838836 4.871653 4.590604 4.066553 3.429505 5.541416 2.677289 4.767794 2.168323 3.765612 2.440434 1.095618 0.000000 7.122655 6.369386 6.565139 6.846465 4.856828 4.265556 4.383630 2.992876 5.061355 3.148103 5.241179 2.171788 3.038598 3.303979 1.098999 1.766832 0.000000 7.203066 6.392567 6.781625 6.611060 4.873747 4.112259 4.552427 2.753193 4.820828 3.368578 5.492545 2.170408 2.587233 3.665211 1.096828 1.772480 1.763656 0.000000 2.532491 3.324175 3.476802 4.377709 3.721477 5.013852 3.359294 5.809581 5.614417 4.457510 2.567909 5.598864 6.838790 4.681527 6.868249 6.987041 7.126247 7.745252 0.000000 1.480356 2.374464 2.693823 3.375135 3.010086 4.353903 2.913161 5.305438 4.874859 4.202741 2.214488 5.268191 6.327918 4.612925 6.652169 6.851740 7.018998 7.426973 1.052551 0.000000 3.243951 3.538517 3.298630 4.644252 3.743674 4.791673 3.545799 5.512186 5.333664 4.467028 3.106302 5.393609 6.449424 4.785740 6.599553 6.852930 6.654715 7.507479 1.400740 1.979219 0.000000 3.299796 3.219052 2.985814 4.317332 3.024796 3.908127 2.828552 4.500885 4.524753 3.597157 2.696180 4.388460 5.412864 4.021807 5.575460 5.906753 5.595528 6.472808 2.097696 2.345204 1.105845 0.000000 4.281549 4.624555 4.372437 5.736652 4.689699 5.673841 4.295608 6.228859 6.271904 5.000144 3.811373 5.948589 7.143453 5.128429 6.993891 7.158565 6.933966 7.975571 2.051524 2.911392 1.101760 1.775776 0.000000 3.409022 3.581197 3.040237 4.592880 4.091637 5.025879 4.242668 5.905393 5.353810 5.251344 3.922607 6.024274 6.760194 5.710541 7.287049 7.661109 7.301718 8.130081 2.103608 2.401434 1.108871 1.776123 1.773278 0.000000 1.8324034 0.5875591 0.5007653 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= 191 RedAO= T EigKep= 4.25D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 190 190 190 190 190 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -501.318581155796 -501.318581156 1 4.966651552295e+02 -2.363407397590e+03 7.744399183073e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=175337624. IVT= 381451 IEndB= 381451 NGot= 5502926848 MDV= 5334431782 LenX= 5334431782 LenY= 5334394860 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 6.0777, EpsInf= 1.8975) 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= 5502926413 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=177110433. 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.34D-15 1.33D-09 XBig12= 1.25D+02 4.75D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.34D-15 1.33D-09 XBig12= 1.87D+01 7.61D-01. 72 vectors produced by pass 2 Test12= 8.34D-15 1.33D-09 XBig12= 1.57D-01 5.13D-02. 72 vectors produced by pass 3 Test12= 8.34D-15 1.33D-09 XBig12= 5.70D-04 3.07D-03. 72 vectors produced by pass 4 Test12= 8.34D-15 1.33D-09 XBig12= 6.74D-07 7.43D-05. 48 vectors produced by pass 5 Test12= 8.34D-15 1.33D-09 XBig12= 4.84D-10 1.96D-06. 3 vectors produced by pass 6 Test12= 8.34D-15 1.33D-09 XBig12= 3.30D-13 5.39D-08. 2 vectors produced by pass 7 Test12= 8.34D-15 1.33D-09 XBig12= 3.03D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 413 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.505 -11.042 155.631 6.375 19.556 84.758 181.177 -8.044 180.972 14.926 30.128 107.720 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1035.300S 2024-04-22T14:24:50.000 -10.16167 -10.15542 -10.15288 -10.15147 -10.14304 -10.14084 -0.92284 -0.86216 -0.81564 -0.73730 -0.70476 -0.66061 -0.61347 -0.58170 -0.56500 -0.52468 -0.45389 -0.43066 -0.42457 -0.41221 -0.39484 -0.38216 -0.37531 -0.36855 -0.36338 -0.36250 -0.35179 -0.31165 -0.31006 -0.30043 -0.29039 -0.25555 -0.21552 -0.19778 -0.19151 -0.14385 -0.13938 0.03291 0.03935 0.12785 0.14042 0.15029 0.15900 0.17055 0.18824 0.19880 0.20510 0.20582 0.21119 0.21971 0.22329 0.25185 0.25652 0.26222 0.29004 0.31152 0.35263 0.35863 0.38600 0.39033 0.43500 0.51311 0.54520 0.55171 0.55503 0.57564 0.57843 0.58968 0.59573 0.60590 0.61334 0.63022 0.63373 0.64983 0.65621 0.69063 0.69352 0.72867 0.74552 0.74995 0.75888 0.77653 0.78240 0.80964 0.81693 0.85362 0.85936 0.87499 0.88669 0.89602 0.90123 0.91529 0.92407 0.93036 0.93807 0.94861 0.97377 0.98654 1.01128 1.01939 1.04096 1.06722 1.10600 1.10954 1.13796 1.16589 1.17477 1.19508 1.22379 1.24152 1.25094 1.29659 1.30574 1.32025 1.40888 1.42664 1.46274 1.47803 1.49678 1.50952 1.52294 1.54799 1.55435 1.56828 1.58176 1.72714 1.73500 1.77634 1.82185 1.82954 1.85182 1.85858 1.87015 1.87834 1.91991 1.93730 1.95448 1.96037 2.02513 2.05182 2.06549 2.11363 2.12299 2.15223 2.15749 2.16919 2.18871 2.19199 2.20728 2.24323 2.28805 2.30612 2.32661 2.35038 2.37152 2.37330 2.40365 2.44785 2.46859 2.48824 2.54377 2.55568 2.63850 2.66189 2.69956 2.71808 2.79512 2.83109 2.86114 2.90382 2.94177 2.96626 3.03617 3.14116 3.44367 3.91732 4.11582 4.13055 4.15275 4.18465 4.25007 4.27882 4.35119 4.38642 4.50381 4.75464 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O C H H C C C C H C H C H H C H H H O H C H H H -0.752832 -0.016559 0.036737 0.044112 0.118724 -0.197567 -0.191581 -0.199931 0.105315 -0.208097 0.128041 0.165028 0.108924 0.109845 -0.532362 0.151518 0.155944 0.151022 -0.716927 0.427555 -0.183819 0.105272 0.102815 0.088823 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 5 6 7 8 10 12 15 19 21 O C C C C C C C C O C -0.752832 0.064289 0.118724 -0.092253 -0.063539 -0.091007 -0.098252 0.165028 -0.073877 -0.289372 0.113091 -1.00000 -4.11025306e-01 4.30632866e+00 1.93565621e+00 1.44504703e+02 -1.10418876e+01 1.55631384e+02 6.37461175e+00 1.95561949e+01 8.47576486e+01 -7.8540 -0.0005 0.0008 0.0009 15.1047 23.4302 40.9695 48.5972 58.2068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.2533 48.4994 58.0061 84.9899 111.0757 121.6559 138.0468 176.5410 207.8022 293.6666 327.0936 349.2684 404.6089 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