Gaussian 09 GINC-KIMIK2209 EGARCIAP Opt freq EM64L-G09RevD.01 9-Jul-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=generic,read,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-32831.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=generic,read,pcm) nos 1/14=-1,18=20,19=15,26=3,38=1,40=2/1,3 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=2203,71=1,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 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=-2,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5/2 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 19 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00157 0.00640 0.01345 0.01478 0.01497 0.02066 0.02083 0.02098 0.02106 0.02125 0.02158 0.02358 0.03120 0.04906 0.05464 0.05765 0.07021 0.07048 0.07482 0.08851 0.10057 0.10262 0.11379 0.14239 0.15512 0.15667 0.15984 0.16000 0.16004 0.16010 0.16015 0.16052 0.16141 0.16659 0.17287 0.22075 0.23014 0.23718 0.24560 0.25244 0.26615 0.28014 0.29181 0.31226 0.31394 0.32405 0.33050 0.33667 0.33859 0.34071 0.34195 0.34616 0.34816 0.34930 0.35398 0.36572 0.40536 0.41812 0.43525 0.45249 0.45356 0.46249 0.46776 0.48804 0.54421 -1.35731274e-09 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 2.55653 2.80375 2.13339 2.12567 2.91542 2.65000 2.63995 2.63443 2.06130 2.64289 2.05117 2.65360 2.05946 2.64527 2.05923 2.85841 2.07074 2.07719 2.07303 1.98748 2.64455 2.09025 2.08286 2.09627 1.99022 2.00548 1.96890 2.02935 1.78863 1.81722 1.82859 2.12075 2.10525 2.05718 2.11779 2.07977 2.08561 2.10947 2.05510 2.11823 2.10955 2.09147 2.08216 2.11831 2.08638 2.07850 2.05404 2.10882 2.12011 1.94553 1.94800 1.94771 1.87092 1.88232 1.86520 1.86058 1.97486 1.91204 1.97988 1.86861 1.86035 1.86139 3.11965 3.11181 1.01066 3.05244 -1.11771 -0.35187 -3.00729 0.13704 1.05101 -2.08784 -0.82111 2.32322 -3.13628 0.01095 0.00264 -3.13331 3.13102 0.01869 -0.00793 -3.12026 0.00322 -3.13514 3.13915 0.00079 0.00757 -3.13553 3.11883 -0.02427 -0.00373 3.11573 3.13465 -0.02908 -0.00158 -3.12088 3.14150 0.02220 2.80938 -1.38227 0.70348 -0.35520 1.73633 -2.46110 0.99167 3.07514 -1.13047 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 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00014 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00008 -0.00007 -0.00007 0.00003 0.00009 0.00010 0.00010 0.00011 0.00009 0.00010 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00046 -0.00047 -0.00046 -0.00047 -0.00048 -0.00047 0.00009 0.00009 0.00009 0.00001 -0.00006 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 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00006 0.00010 0.00009 0.00012 0.00008 0.00011 0.00003 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00039 -0.00040 -0.00040 -0.00041 -0.00042 -0.00042 0.00004 0.00003 0.00003 0.00000 -0.00006 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00011 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00006 -0.00011 -0.00010 -0.00007 0.00004 0.00015 0.00020 0.00019 0.00023 0.00017 0.00021 0.00004 0.00005 0.00000 0.00001 -0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00004 0.00000 0.00003 0.00001 0.00004 -0.00085 -0.00087 -0.00086 -0.00088 -0.00090 -0.00089 0.00012 0.00012 0.00013 2.55654 2.80369 2.13338 2.12566 2.91543 2.64998 2.63997 2.63444 2.06130 2.64288 2.05118 2.65359 2.05946 2.64528 2.05924 2.85841 2.07074 2.07719 2.07302 1.98750 2.64457 2.09025 2.08285 2.09626 1.99033 2.00547 1.96891 2.02932 1.78864 1.81722 1.82862 2.12078 2.10522 2.05718 2.11779 2.07977 2.08561 2.10947 2.05510 2.11824 2.10955 2.09147 2.08216 2.11831 2.08638 2.07849 2.05404 2.10884 2.12008 1.94553 1.94800 1.94771 1.87090 1.88233 1.86521 1.86055 1.97486 1.91204 1.97987 1.86860 1.86035 1.86140 3.11969 3.11175 1.01055 3.05234 -1.11779 -0.35183 -3.00713 0.13724 1.05120 -2.08761 -0.82094 2.32343 -3.13624 0.01100 0.00264 -3.13330 3.13098 0.01864 -0.00793 -3.12027 0.00321 -3.13513 3.13914 0.00079 0.00756 -3.13554 3.11883 -0.02427 -0.00372 3.11570 3.13464 -0.02912 -0.00158 -3.12085 3.14152 0.02225 2.80853 -1.38314 0.70262 -0.35609 1.73543 -2.46199 0.99179 3.07526 -1.13034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001227 0.000311 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.689618e-09 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 1.3529 1.4837 1.1289 1.1249 1.5428 1.4023 1.397 1.3941 1.0908 1.3986 1.0854 1.4042 1.0898 1.3998 1.0897 1.5126 1.0958 1.0992 1.097 1.0517 1.3994 1.1061 1.1022 1.1093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 114.0313 114.9055 112.8098 116.2731 102.4812 104.1189 104.7707 121.5102 120.6218 117.8679 121.3405 119.1618 119.4969 120.8637 117.7488 121.3656 120.8682 119.8326 119.2989 121.3702 119.5406 119.0892 117.6877 120.8266 121.4732 111.4706 111.6121 111.5957 107.1956 107.8493 106.868 106.6032 113.151 109.5519 113.4385 107.0632 106.5901 106.65 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 178.7425 -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 57.9065 174.8917 -64.0403 -20.1606 -172.3049 7.8521 60.2185 -119.6245 -47.0462 133.1108 -179.6958 0.6276 0.1514 -179.5253 179.394 1.0708 -0.4546 -178.7778 0.1844 -179.6304 179.8599 0.0451 0.4336 -179.6525 178.6957 -1.3904 -0.2135 178.5179 179.6023 -1.6663 -0.0908 -178.8135 179.995 1.2722 160.9654 -79.1983 40.3064 -20.3517 99.4846 -141.0107 56.8185 176.1923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PMMA 3.900000 2.222000 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 -10.14970 -10.14474 -10.14182 -10.14029 -10.13098 -10.12866 -0.90667 -0.84538 -0.80414 -0.72669 -0.69340 -0.65028 -0.60025 -0.56953 -0.55388 -0.51307 -0.44213 -0.41657 -0.41379 -0.40117 -0.38627 -0.37010 -0.36253 -0.35521 -0.35319 -0.34897 -0.34058 -0.29862 -0.29776 -0.28864 -0.27603 -0.24083 -0.20394 -0.18586 -0.17636 -0.12794 -0.12359 0.04441 0.05056 0.13613 0.15233 0.15965 0.16850 0.18070 0.19978 0.20836 0.21658 0.21817 0.22292 0.23151 0.23491 0.26464 0.26838 0.27307 0.30285 0.32365 0.36481 0.37030 0.39783 0.40191 0.44859 0.52408 0.55563 0.56225 0.56683 0.58829 0.59026 0.60283 0.60738 0.61774 0.62676 0.64162 0.64571 0.66137 0.66741 0.70102 0.70551 0.74121 0.75525 0.76133 0.77065 0.78606 0.79493 0.82402 0.82955 0.86816 0.87044 0.88589 0.89836 0.90790 0.91311 0.92787 0.93446 0.94097 0.95119 0.96248 0.98435 0.99904 1.02464 1.03265 1.05363 1.07951 1.11970 1.12348 1.14817 1.18032 1.18827 1.20780 1.23552 1.25518 1.26183 1.30814 1.31591 1.33459 1.42493 1.43763 1.47475 1.49077 1.50763 1.52049 1.53429 1.56140 1.56601 1.58296 1.59711 1.74350 1.74982 1.79057 1.83616 1.84489 1.86390 1.87086 1.88168 1.89253 1.93332 1.94722 1.96575 1.97366 2.03686 2.06496 2.07704 2.12490 2.13766 2.16346 2.16950 2.18021 2.19885 2.20642 2.22026 2.25607 2.29984 2.31835 2.33803 2.36159 2.38209 2.38303 2.41580 2.45999 2.47988 2.50026 2.55788 2.56604 2.65022 2.67325 2.71235 2.73151 2.80659 2.84230 2.87239 2.91481 2.95570 2.97763 3.05006 3.15255 3.45477 3.93431 4.12984 4.14277 4.16392 4.19567 4.26085 4.29197 4.36383 4.39844 4.51539 4.76598 -1.0117 10.6839 4.8255 11.7667 -74.4108 -103.6090 -77.6934 -0.9170 4.1469 -10.6851 10.8270 -18.3713 7.5443 -0.9170 4.1469 -10.6851 -2.7173 121.3834 35.7886 9.3744 24.4403 14.0268 -8.4378 17.3293 42.8441 -5.6172 -668.4507 -2566.7262 -328.7636 62.1262 69.1817 20.0907 -135.3567 68.5110 -79.8524 -535.1186 -170.4240 -464.1128 -36.1069 37.3255 38.9941 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:.9631,-2.3802,-1.4194;1.6339,-1.4293,-.7294;2.01,-1.7538,.2844;2.5779,-1.1006,-1.2451;.8654,-.1221,-.4449;1.5008,.9937,.1188;-.4957,-.0178,-.7417;.8015,2.1711,.3801;2.565,.9382,.3516;-1.2001,1.1604,-.4743;-.9901,-.8893,-1.1591;-.5683,2.2753,.089;1.3212,3.0256,.8132;-2.2627,1.2162,-.7093;-1.3335,3.5416,.4036;-2.2672,3.5982,-.1671;-1.5994,3.5999,1.4685;-.7437,4.4374,.1732;-1.0846,-3.2821,-.2279;-.2222,-2.9196,-.7085;-.9369,-2.99,1.1327;-.7794,-1.9134,1.3318;-1.8483,-3.2894,1.6753;-.0919,-3.5273,1.6101; 0.000000 1.352859 0.000000 2.095494 1.128941 0.000000 2.067710 1.124854 1.757470 0.000000 2.461331 1.542776 2.122356 2.128460 0.000000 3.746790 2.570627 2.799244 2.721492 1.402318 0.000000 2.858017 2.554879 3.216332 3.297420 1.396999 2.397821 0.000000 4.896811 3.858322 4.107868 4.062118 2.437946 1.394080 2.780772 0.000000 4.088250 2.764104 2.749408 2.589600 2.155701 1.090793 3.387759 2.151919 0.000000 4.255442 3.847474 4.401473 4.469871 2.431491 2.770243 1.398558 2.399590 3.861002 0.000000 2.470993 2.713236 3.439721 3.575358 2.131147 3.373933 1.085434 3.865924 4.273249 2.171268 0.000000 5.127760 4.386673 4.787372 4.803609 2.843930 2.433939 2.440021 1.404225 3.416711 1.399818 3.427884 0.000000 5.859594 4.724716 4.857621 4.779204 3.420281 2.154707 3.870531 1.089819 2.473314 3.390187 4.955641 2.158091 0.000000 4.883074 4.709809 5.297552 5.393176 3.412647 3.859910 2.155506 3.389413 4.950684 1.089700 2.500983 2.151773 4.293727 0.000000 6.607947 5.898982 6.263677 6.290186 4.356315 3.821685 3.831827 2.537068 4.688070 2.541343 4.710906 1.512605 2.735153 2.740343 0.000000 6.909754 6.388280 6.866000 6.834894 4.871461 4.589377 4.067451 3.428248 5.540266 2.678784 4.769992 2.168430 3.763670 2.442960 1.095787 0.000000 7.118185 6.370064 6.564455 6.848970 4.856965 4.269075 4.380800 2.998419 5.066983 3.144092 5.237263 2.172786 3.047815 3.296222 1.099201 1.766684 0.000000 7.206245 6.394219 6.776921 6.611688 4.874504 4.110923 4.555006 2.750768 4.819141 3.371419 5.496369 2.170904 2.582000 3.669147 1.096998 1.772303 1.763925 0.000000 2.535010 3.327828 3.489201 4.382688 3.719568 5.008684 3.356467 5.802099 5.609423 4.450803 2.569291 5.590263 6.830669 4.674802 6.857311 6.981421 7.106664 7.737426 0.000000 1.483678 2.380407 2.706900 3.381932 3.013025 4.355113 2.914798 5.305491 4.875876 4.202099 2.216947 5.267103 6.327900 4.611770 6.649681 6.852509 7.010005 7.428003 1.051731 0.000000 3.239608 3.537220 3.306305 4.645198 3.736613 4.779181 3.541445 5.497806 5.320113 4.458484 3.109381 5.380393 6.433386 4.779438 6.584134 6.845739 6.631689 7.491678 1.399437 1.976282 0.000000 3.289922 3.210450 2.983847 4.309671 3.011872 3.888772 2.823682 4.482055 4.503051 3.589946 2.701469 4.374299 5.392171 4.020038 5.561090 5.902402 5.575679 6.455793 2.097396 2.342159 1.106114 0.000000 4.278817 4.622591 4.379405 5.736879 4.678872 5.655498 4.286557 6.206172 6.253135 4.984178 3.811941 5.926260 7.118153 5.114514 6.967398 7.142058 6.896921 7.948614 2.050772 2.909240 1.102200 1.775894 0.000000 3.406827 3.585084 3.052926 4.600969 4.090828 5.019988 4.243825 5.897704 5.346288 5.248576 3.928635 6.017507 6.750697 5.708986 7.277778 7.659182 7.286284 8.119508 2.103316 2.400409 1.109298 1.776150 1.773706 0.000000 1.8290805 0.5889231 0.5017880 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 -3.98019033e-01 4.20336508e+00 1.89851475e+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 0.001421194 0.002860887 0.002331649 -0.002128776 -0.003491478 -0.002672626 0.000199340 0.000282269 0.000868474 0.000425174 0.000519213 -0.000179683 0.000460421 0.000465985 0.000323367 -0.000843935 0.000222237 -0.000069892 -0.000566971 -0.000034806 -0.000242096 -0.000355395 -0.000236770 -0.000175316 0.000148530 -0.000120896 -0.000014522 0.000859231 -0.000037703 0.000251106 0.000087507 -0.000191448 -0.000068747 0.000385199 -0.000400621 -0.000315734 0.000122631 0.000364364 0.000148751 -0.000166762 -0.000040824 -0.000018305 0.000301447 -0.000390559 0.000235702 -0.000129917 0.000079201 -0.000104506 -0.000237677 0.000182331 0.000224915 -0.000011815 0.000316188 -0.000133042 -0.000621385 0.000418387 0.002570019 0.000550673 -0.000664452 -0.000770345 0.000208198 -0.000246901 -0.003226818 0.000070428 0.000376652 0.000379179 -0.000506271 -0.000128185 0.000308522 0.000328932 -0.000103070 0.000349945 0.003491478 0.000948434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -501.309730946119 -501.309731369921 -0.000000423801 -501.309731374169 -0.000000004248 -501.309731375140 -0.000000000971 -501.309731375208 -0.000000000068 -501.309731375210 -0.000000000002 -501.309731375 6 4.966639195670e+02 -2.363695261404e+03 7.745491511767e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=175341780. 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) PT4249.600S Tue Jul 9 16:07:22 2024 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 -0.748551 -0.016643 0.037212 0.042988 0.121443 -0.195146 -0.189390 -0.198401 0.101437 -0.206311 0.132580 0.167033 0.102789 0.105868 -0.531581 0.149203 0.153252 0.148135 -0.714911 0.429922 -0.180470 0.103919 0.098329 0.087295 -1.00000 -10.15024 -10.14464 -10.14163 -10.14004 -10.13062 -10.12847 -0.90877 -0.84791 -0.80426 -0.72654 -0.69331 -0.65007 -0.59996 -0.56924 -0.55363 -0.51276 -0.44224 -0.41723 -0.41354 -0.40090 -0.38602 -0.37003 -0.36280 -0.35502 -0.35315 -0.34911 -0.34057 -0.29874 -0.29830 -0.28848 -0.27738 -0.24092 -0.20385 -0.18582 -0.17691 -0.12862 -0.12407 0.04453 0.05092 0.13615 0.15284 0.15982 0.16888 0.18053 0.19905 0.20844 0.21605 0.21847 0.22286 0.23242 0.23449 0.26482 0.26856 0.27283 0.30331 0.32360 0.36443 0.37042 0.39755 0.40200 0.44804 0.52388 0.55588 0.56225 0.56774 0.58797 0.59143 0.60294 0.60756 0.61773 0.62613 0.64174 0.64567 0.66159 0.66770 0.70258 0.70617 0.74193 0.75631 0.76218 0.77080 0.78647 0.79531 0.82362 0.82968 0.86640 0.86990 0.88579 0.89820 0.90713 0.91221 0.92789 0.93505 0.94043 0.94925 0.96183 0.98324 0.99683 1.02492 1.03169 1.05373 1.08089 1.11880 1.12371 1.15115 1.17970 1.18711 1.20686 1.23550 1.25426 1.26569 1.30879 1.31892 1.33421 1.42165 1.43773 1.47521 1.49032 1.50857 1.52035 1.53455 1.56228 1.56633 1.58190 1.59516 1.74099 1.74906 1.79068 1.83458 1.84240 1.86359 1.87084 1.88177 1.89045 1.93289 1.94699 1.96670 1.97240 2.03660 2.06571 2.07721 2.12708 2.13610 2.16460 2.17073 2.18084 2.20097 2.20535 2.22008 2.25490 2.30295 2.31668 2.33843 2.36209 2.38258 2.38452 2.41458 2.46276 2.48002 2.50358 2.55774 2.57187 2.65016 2.67359 2.71179 2.73191 2.80700 2.84296 2.87272 2.91612 2.95507 2.98002 3.05136 3.15327 3.45537 3.93265 4.12935 4.14325 4.16410 4.19720 4.26096 4.29103 4.36310 4.39799 4.51594 4.76636 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 -0.745469 -0.011680 0.033446 0.040725 0.120036 -0.194777 -0.189522 -0.198621 0.100956 -0.205947 0.132156 0.167215 0.102785 0.105476 -0.531627 0.148993 0.153235 0.147653 -0.711984 0.428821 -0.180281 0.104507 0.097913 0.085991 -1.00000 -4.06065634e-01 4.18795764e+00 1.86007893e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0321 10.6447 4.7278 11.6931 -74.6754 -103.5251 -77.4735 -0.8748 4.1635 -10.3723 10.5493 -18.3004 7.7512 -0.8748 4.1635 -10.3723 -2.9068 120.7210 35.2844 9.0942 25.0269 14.0676 -8.4017 17.1065 42.1027 -5.7094 -673.5183 -2543.3302 -330.8199 63.3336 70.3054 22.1787 -133.2710 69.0905 -79.8075 -533.9766 -171.2079 -460.7613 -36.2104 38.5185 39.2628 0 -501.3097314 5.756E-9 9.718E-6 7.843144,-13.6059365,5.7627925,-0.6503657,3.0954663,-7.7115299 C01 [X(C9H13O2)] -0.4447715 3.9516462 1.6083371 -0.000000939 -0.000011947 0.000015290 0.000011145 0.000008613 0.000013120 0.000004442 0.000006921 0.000009027 0.000004694 0.000001839 0.000009002 0.000006071 0.000000110 0.000001498 -0.000004379 0.000003916 -0.000002084 -0.000003392 -0.000002806 -0.000000986 -0.000007916 0.000006058 -0.000007854 -0.000002676 0.000009258 0.000000031 -0.000001687 -0.000008717 -0.000004801 0.000003722 -0.000007566 0.000003680 -0.000005442 0.000000718 -0.000009379 -0.000010544 0.000007016 -0.000010787 -0.000002974 -0.000010080 -0.000008697 -0.000011052 -0.000004165 -0.000016808 -0.000011426 -0.000007143 -0.000019156 -0.000014913 0.000000467 -0.000017793 -0.000014051 -0.000001931 -0.000018707 -0.000001521 -0.000013008 0.000019040 0.000033494 0.000010284 0.000000876 0.000008243 0.000000341 0.000007416 0.000004166 0.000003212 0.000008426 0.000007809 0.000002307 0.000013503 0.000009124 0.000006305 0.000016142 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:.9631,-2.3802,-1.4194;1.6339,-1.4293,-.7294;2.01,-1.7538,.2844;2.5779,-1.1006,-1.2451;.8654,-.1221,-.4449;1.5008,.9937,.1188;-.4957,-.0178,-.7417;.8015,2.1711,.3801;2.565,.9382,.3516;-1.2001,1.1604,-.4743;-.9901,-.8893,-1.1591;-.5683,2.2753,.089;1.3212,3.0256,.8132;-2.2627,1.2162,-.7093;-1.3334,3.5416,.4036;-2.2672,3.5982,-.1671;-1.5994,3.5999,1.4685;-.7437,4.4374,.1732;-1.0846,-3.2821,-.2279;-.2222,-2.9196,-.7085;-.9369,-2.99,1.1327;-.7794,-1.9134,1.3318;-1.8483,-3.2894,1.6753;-.0919,-3.5273,1.6101; Gaussian 09 GINC-KIMIK2209 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:.9631,-2.3802,-1.4194;1.6339,-1.4293,-.7294;2.01,-1.7538,.2844;2.5779,-1.1006,-1.2451;.8654,-.1221,-.4449;1.5008,.9937,.1188;-.4957,-.0178,-.7417;.8015,2.1711,.3801;2.565,.9382,.3516;-1.2001,1.1604,-.4743;-.9901,-.8893,-1.1591;-.5683,2.2753,.089;1.3212,3.0256,.8132;-2.2627,1.2162,-.7093;-1.3335,3.5416,.4036;-2.2672,3.5982,-.1671;-1.5994,3.5999,1.4685;-.7437,4.4374,.1732;-1.0846,-3.2821,-.2279;-.2222,-2.9196,-.7085;-.9369,-2.99,1.1327;-.7794,-1.9134,1.3318;-1.8483,-3.2894,1.6753;-.0919,-3.5273,1.6101; 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-32832.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 1.3529 1.4837 1.1289 1.1249 1.5428 1.4023 1.397 1.3941 1.0908 1.3986 1.0854 1.4042 1.0898 1.3998 1.0897 1.5126 1.0958 1.0992 1.097 1.0517 1.3994 1.1061 1.1022 1.1093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 114.0313 114.9055 112.8098 116.2731 102.4812 104.1189 104.7707 121.5102 120.6218 117.8679 121.3405 119.1618 119.4969 120.8637 117.7488 121.3656 120.8682 119.8326 119.2989 121.3702 119.5406 119.0892 117.6877 120.8266 121.4732 111.4706 111.6121 111.5957 107.1956 107.8493 106.868 106.6032 113.151 109.5519 113.4385 107.0632 106.5901 106.65 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 178.7425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.2936 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 57.9065 174.8917 -64.0403 -20.1606 -172.3049 7.8521 60.2185 -119.6245 -47.0462 133.1108 -179.6958 0.6276 0.1514 -179.5253 179.394 1.0708 -0.4546 -178.7778 0.1844 -179.6304 179.8599 0.0451 0.4336 -179.6525 178.6957 -1.3904 -0.2135 178.5179 179.6023 -1.6663 -0.0908 -178.8135 179.995 1.2722 160.9654 -79.1983 40.3064 -20.3517 99.4846 -141.0107 56.8185 176.1923 -64.7712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00122 0.00195 0.00520 0.01591 0.01594 0.01711 0.01849 0.02049 0.02092 0.02413 0.02554 0.02679 0.02699 0.03632 0.05226 0.05936 0.05982 0.06153 0.06635 0.07069 0.09432 0.09508 0.11099 0.11299 0.11556 0.11634 0.12161 0.12435 0.13040 0.13339 0.14642 0.14785 0.14950 0.17471 0.18335 0.18866 0.18977 0.19175 0.19301 0.19874 0.20886 0.23825 0.25136 0.26487 0.29664 0.29915 0.30613 0.31150 0.31625 0.32218 0.32889 0.33617 0.34320 0.34608 0.34788 0.35234 0.35389 0.38183 0.41318 0.41436 0.41804 0.46593 0.46749 0.48029 0.50507 Angle between quadratic step and forces= 79.57 degrees. 1 2 3 0.00171744 0.00000363 0.00000000 0.00000350 0.00000000 0.00000000 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 2.55653 2.80375 2.13339 2.12567 2.91542 2.65000 2.63995 2.63443 2.06130 2.64289 2.05117 2.65360 2.05946 2.64527 2.05923 2.85841 2.07074 2.07719 2.07303 1.98748 2.64455 2.09025 2.08286 2.09627 1.99022 2.00548 1.96890 2.02935 1.78863 1.81722 1.82859 2.12075 2.10525 2.05718 2.11779 2.07977 2.08561 2.10947 2.05510 2.11823 2.10955 2.09147 2.08216 2.11831 2.08638 2.07850 2.05404 2.10882 2.12011 1.94553 1.94800 1.94771 1.87092 1.88232 1.86520 1.86058 1.97486 1.91204 1.97988 1.86861 1.86035 1.86139 3.11965 3.11181 1.01066 3.05244 -1.11771 -0.35187 -3.00729 0.13704 1.05101 -2.08784 -0.82111 2.32322 -3.13628 0.01095 0.00264 -3.13331 3.13102 0.01869 -0.00793 -3.12026 0.00322 -3.13514 3.13915 0.00079 0.00757 -3.13553 3.11883 -0.02427 -0.00373 3.11573 3.13465 -0.02908 -0.00158 -3.12088 3.14150 0.02220 2.80938 -1.38227 0.70348 -0.35520 1.73633 -2.46110 0.99167 3.07514 -1.13047 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 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00085 0.00087 0.00004 0.00011 0.00002 0.00009 -0.00004 -0.00004 -0.00002 -0.00002 0.00001 0.00005 -0.00007 -0.00002 -0.00001 -0.00006 0.00000 -0.00006 -0.00003 -0.00021 -0.00008 -0.00026 0.00003 0.00021 0.00008 0.00026 -0.00532 -0.00544 -0.00538 -0.00551 -0.00563 -0.00557 -0.00050 -0.00052 -0.00050 0.00006 -0.00108 -0.00003 -0.00005 -0.00002 -0.00004 0.00007 0.00004 0.00000 -0.00004 0.00001 -0.00005 -0.00001 0.00005 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00036 -0.00005 0.00002 0.00002 0.00002 0.00004 -0.00006 -0.00005 -0.00001 0.00004 0.00003 0.00006 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00006 -0.00004 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00011 -0.00012 0.00001 0.00000 -0.00002 -0.00010 0.00005 0.00006 0.00003 0.00002 0.00007 0.00003 -0.00006 -0.00003 -0.00004 0.00005 -0.00013 -0.00031 -0.00033 -0.00030 -0.00022 0.00086 0.00089 0.00092 0.00095 0.00085 0.00087 0.00004 0.00011 0.00002 0.00009 -0.00004 -0.00004 -0.00002 -0.00002 0.00001 0.00005 -0.00007 -0.00002 -0.00001 -0.00006 0.00000 -0.00006 -0.00003 -0.00021 -0.00008 -0.00026 0.00003 0.00021 0.00008 0.00026 -0.00532 -0.00544 -0.00538 -0.00551 -0.00563 -0.00557 -0.00050 -0.00052 -0.00050 2.55660 2.80267 2.13336 2.12562 2.91540 2.64995 2.64002 2.63447 2.06130 2.64285 2.05118 2.65355 2.05945 2.64532 2.05924 2.85840 2.07076 2.07721 2.07299 1.98785 2.64450 2.09027 2.08288 2.09629 1.99026 2.00542 1.96885 2.02934 1.78868 1.81725 1.82866 2.12073 2.10527 2.05718 2.11780 2.07977 2.08560 2.10945 2.05516 2.11819 2.10954 2.09146 2.08217 2.11832 2.08638 2.07848 2.05404 2.10894 2.11999 1.94554 1.94800 1.94769 1.87081 1.88237 1.86526 1.86060 1.97488 1.91211 1.97991 1.86855 1.86032 1.86136 3.11969 3.11168 1.01035 3.05210 -1.11801 -0.35209 -3.00642 0.13793 1.05194 -2.08689 -0.82027 2.32409 -3.13624 0.01107 0.00266 -3.13322 3.13097 0.01865 -0.00795 -3.12028 0.00322 -3.13509 3.13908 0.00077 0.00756 -3.13559 3.11882 -0.02432 -0.00376 3.11551 3.13458 -0.02934 -0.00155 -3.12067 3.14159 0.02247 2.80405 -1.38771 0.69810 -0.36071 1.73071 -2.46667 0.99116 3.07462 -1.13097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.008396 0.001717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.011793e-08 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 -0.0192241689 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion PMMA 3.900000 2.222000 0.000000 1.352859 0.000000 2.095494 1.128941 0.000000 2.067710 1.124854 1.757470 0.000000 2.461331 1.542776 2.122356 2.128460 0.000000 3.746790 2.570627 2.799244 2.721492 1.402318 0.000000 2.858017 2.554879 3.216332 3.297420 1.396999 2.397821 0.000000 4.896811 3.858322 4.107868 4.062118 2.437946 1.394080 2.780772 0.000000 4.088250 2.764104 2.749408 2.589600 2.155701 1.090793 3.387759 2.151919 0.000000 4.255442 3.847474 4.401473 4.469871 2.431491 2.770243 1.398558 2.399590 3.861002 0.000000 2.470993 2.713236 3.439721 3.575358 2.131147 3.373933 1.085434 3.865924 4.273249 2.171268 0.000000 5.127760 4.386673 4.787372 4.803609 2.843930 2.433939 2.440021 1.404225 3.416711 1.399818 3.427884 0.000000 5.859594 4.724716 4.857621 4.779204 3.420281 2.154707 3.870531 1.089819 2.473314 3.390187 4.955641 2.158091 0.000000 4.883074 4.709809 5.297552 5.393176 3.412647 3.859910 2.155506 3.389413 4.950684 1.089700 2.500983 2.151773 4.293727 0.000000 6.607947 5.898982 6.263677 6.290186 4.356315 3.821685 3.831827 2.537068 4.688070 2.541343 4.710906 1.512605 2.735153 2.740343 0.000000 6.909754 6.388280 6.866000 6.834894 4.871461 4.589377 4.067451 3.428248 5.540266 2.678784 4.769992 2.168430 3.763670 2.442960 1.095787 0.000000 7.118185 6.370064 6.564455 6.848970 4.856965 4.269075 4.380800 2.998419 5.066983 3.144092 5.237263 2.172786 3.047815 3.296222 1.099201 1.766684 0.000000 7.206245 6.394219 6.776921 6.611688 4.874504 4.110923 4.555006 2.750768 4.819141 3.371419 5.496369 2.170904 2.582000 3.669147 1.096998 1.772303 1.763925 0.000000 2.535010 3.327828 3.489201 4.382688 3.719568 5.008684 3.356467 5.802099 5.609423 4.450803 2.569291 5.590263 6.830669 4.674802 6.857311 6.981421 7.106664 7.737426 0.000000 1.483678 2.380407 2.706900 3.381932 3.013025 4.355113 2.914798 5.305491 4.875876 4.202099 2.216947 5.267103 6.327900 4.611770 6.649681 6.852509 7.010005 7.428003 1.051731 0.000000 3.239608 3.537220 3.306305 4.645198 3.736613 4.779181 3.541445 5.497806 5.320113 4.458484 3.109381 5.380393 6.433386 4.779438 6.584134 6.845739 6.631689 7.491678 1.399437 1.976282 0.000000 3.289922 3.210450 2.983847 4.309671 3.011872 3.888772 2.823682 4.482055 4.503051 3.589946 2.701469 4.374299 5.392171 4.020038 5.561090 5.902402 5.575679 6.455793 2.097396 2.342159 1.106114 0.000000 4.278817 4.622591 4.379405 5.736879 4.678872 5.655498 4.286557 6.206172 6.253135 4.984178 3.811941 5.926260 7.118153 5.114514 6.967398 7.142058 6.896921 7.948614 2.050772 2.909240 1.102200 1.775894 0.000000 3.406827 3.585084 3.052926 4.600969 4.090828 5.019988 4.243825 5.897704 5.346288 5.248576 3.928635 6.017507 6.750697 5.708986 7.277778 7.659182 7.286284 8.119508 2.103316 2.400409 1.109298 1.776150 1.773706 0.000000 1.8290805 0.5889231 0.5017880 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 -501.309731375200 -501.309731375 1 4.966639205361e+02 -2.363695263129e+03 7.745491519333e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=175341780. 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= 3.9000, EpsInf= 2.2220) 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=177118448. 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= 1.26D+02 4.89D+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= 1.93D+01 7.89D-01. 72 vectors produced by pass 2 Test12= 8.34D-15 1.33D-09 XBig12= 1.68D-01 5.32D-02. 72 vectors produced by pass 3 Test12= 8.34D-15 1.33D-09 XBig12= 6.41D-04 3.33D-03. 72 vectors produced by pass 4 Test12= 8.34D-15 1.33D-09 XBig12= 7.54D-07 8.17D-05. 47 vectors produced by pass 5 Test12= 8.34D-15 1.33D-09 XBig12= 5.38D-10 2.04D-06. 3 vectors produced by pass 6 Test12= 8.34D-15 1.33D-09 XBig12= 3.77D-13 6.39D-08. 2 vectors produced by pass 7 Test12= 8.34D-15 1.33D-09 XBig12= 3.44D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 412 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.532 -11.048 152.141 5.711 18.888 82.483 181.718 -8.306 181.595 15.126 30.540 108.300 (Enter /mnt/data/applications/G09/g09/l716.exe) PT990.900S Tue Jul 9 16:08:05 2024 -10.15024 -10.14464 -10.14163 -10.14004 -10.13062 -10.12847 -0.90877 -0.84791 -0.80426 -0.72654 -0.69331 -0.65007 -0.59996 -0.56924 -0.55363 -0.51276 -0.44224 -0.41723 -0.41354 -0.40090 -0.38602 -0.37003 -0.36280 -0.35502 -0.35315 -0.34911 -0.34057 -0.29874 -0.29830 -0.28848 -0.27738 -0.24092 -0.20385 -0.18582 -0.17691 -0.12862 -0.12407 0.04453 0.05092 0.13615 0.15284 0.15982 0.16888 0.18053 0.19905 0.20844 0.21605 0.21847 0.22286 0.23242 0.23449 0.26482 0.26856 0.27283 0.30331 0.32360 0.36443 0.37042 0.39755 0.40200 0.44804 0.52388 0.55588 0.56225 0.56774 0.58797 0.59143 0.60294 0.60756 0.61773 0.62613 0.64174 0.64567 0.66159 0.66770 0.70258 0.70617 0.74193 0.75631 0.76218 0.77080 0.78647 0.79531 0.82362 0.82968 0.86640 0.86990 0.88579 0.89820 0.90713 0.91221 0.92789 0.93505 0.94043 0.94925 0.96183 0.98324 0.99683 1.02492 1.03169 1.05373 1.08089 1.11880 1.12371 1.15115 1.17970 1.18711 1.20686 1.23550 1.25426 1.26569 1.30879 1.31892 1.33421 1.42165 1.43773 1.47521 1.49032 1.50857 1.52035 1.53455 1.56228 1.56633 1.58190 1.59516 1.74099 1.74906 1.79068 1.83458 1.84240 1.86359 1.87084 1.88177 1.89045 1.93289 1.94699 1.96670 1.97240 2.03660 2.06571 2.07721 2.12708 2.13610 2.16460 2.17073 2.18084 2.20097 2.20535 2.22008 2.25490 2.30295 2.31668 2.33843 2.36209 2.38258 2.38452 2.41458 2.46276 2.48002 2.50358 2.55774 2.57187 2.65016 2.67359 2.71179 2.73191 2.80700 2.84296 2.87272 2.91612 2.95507 2.98002 3.05136 3.15327 3.45537 3.93265 4.12935 4.14325 4.16410 4.19720 4.26096 4.29103 4.36310 4.39799 4.51594 4.76636 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 -0.745470 -0.011681 0.033446 0.040725 0.120036 -0.194777 -0.189523 -0.198621 0.100956 -0.205948 0.132156 0.167215 0.102785 0.105477 -0.531627 0.148993 0.153235 0.147653 -0.711984 0.428821 -0.180281 0.104507 0.097914 0.085991 -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 -0.745470 0.062491 0.120036 -0.093821 -0.057367 -0.095835 -0.100472 0.167215 -0.081745 -0.283163 0.108131 -1.00000 -4.06062163e-01 4.18795734e+00 1.86007965e+00 1.39532480e+02 -1.10477705e+01 1.52141239e+02 5.71127047e+00 1.88875693e+01 8.24830953e+01 -10.5696 -0.0003 0.0008 0.0010 16.6750 30.9578 42.5754 55.2397 60.5579 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 39.5065 55.0966 60.4893 89.2720 116.5519 126.1718 140.7421 176.6777 206.4570 293.6336 327.3720 349.1006 403.9762 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