Gaussian 09 GINC-KIMIK2023 CBGUSER 000252527 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:13,14,12,11,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OOC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6;s7s10;s8s9;s1;s2;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5062.inp" -scrdir="/scratch/" chk=000252527.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252527 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 5 13 6 14 4 5 7 6 8 9 10 11 15 12 16 12 17 11 18 19 20 21 22 23 24 25 26 1.3794 1.448 1.3794 1.448 1.4134 1.4452 1.4287 1.4452 1.4287 1.3774 1.3774 1.3722 1.0903 1.3722 1.0903 1.4232 1.084 1.4232 1.084 1.0893 1.0893 1.0977 1.0938 1.0938 1.0938 1.0938 1.0977 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 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 A41 A42 A43 A44 5 6 4 4 5 3 3 6 1 1 3 2 2 4 3 3 11 4 4 12 5 5 12 6 6 11 7 7 10 8 8 9 1 1 1 21 21 22 2 2 2 24 24 25 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 5 7 7 6 8 8 3 9 9 4 10 10 11 15 15 12 16 16 12 17 17 11 18 18 10 19 19 9 20 20 21 22 23 22 23 23 24 25 26 25 26 26 117.603 117.6021 117.1392 120.475 122.3858 117.1391 120.4751 122.3858 112.0046 125.8307 122.1648 112.0047 125.8304 122.1649 120.2281 118.069 121.703 120.2281 118.069 121.703 118.9858 122.2667 118.7476 118.9857 122.2664 118.7478 121.0072 120.7602 118.2326 121.0072 120.7602 118.2327 101.7287 110.331 110.3339 111.027 111.0342 111.9435 110.3307 110.334 101.7287 111.9435 111.0273 111.0343 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|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 13 13 5 5 5 14 14 6 6 6 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 1 1 3 3 2 2 4 4 3 3 15 15 4 4 16 16 5 5 17 17 6 6 18 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 13 13 13 6 6 14 14 14 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 11 11 11 11 3 9 21 22 23 4 10 24 25 26 6 8 6 8 1 9 1 9 11 15 11 15 2 10 2 10 12 16 12 16 12 17 12 17 11 18 11 18 10 19 10 19 9 20 9 20 8 20 8 20 7 19 7 19 -179.9861 0.0156 179.9935 62.1062 -62.1098 -179.9816 0.021 62.1062 -62.1097 179.9935 179.9949 -0.0043 -0.0043 179.9965 -179.9973 0.001 0.0019 -179.9998 0.0031 -179.9967 -179.9961 0.0041 -179.9963 0.0012 0.0029 -179.9996 0.0033 -179.9965 -179.9959 0.0043 -179.9986 0.0042 0.0033 -179.9939 -179.9998 0.003 0.0031 -179.9942 0.0014 -179.9965 -179.9989 0.0033 0.0012 -179.9966 -179.999 0.0032 -0.0044 179.9934 179.9929 -0.0093 -0.0044 179.9935 179.9929 -0.0092 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|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-06 135 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5488 LenP2D= 18874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.29D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01057 0.01057 0.01619 0.01703 0.01745 0.01852 0.01915 0.01937 0.01963 0.01965 0.01965 0.02035 0.02037 0.02104 0.02104 0.02123 0.02173 0.02245 0.02265 0.09948 0.09991 0.10606 0.10606 0.15338 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16955 0.22060 0.22139 0.23506 0.23584 0.24901 0.24944 0.25000 0.25000 0.25214 0.28640 0.32484 0.33939 0.33956 0.34378 0.34380 0.34382 0.34777 0.34801 0.34891 0.34892 0.35198 0.35514 0.35672 0.37528 0.37529 0.38514 0.38926 0.39833 0.40662 0.41288 0.42771 0.46852 0.47928 0.48992 0.49217 0.49597 0.51959 RFO step: Lambda=-4.26589245D-05 EMin= 1.05744777D-02 1 2 3 0.00199796 0.00000215 0.00000000 0.00000152 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A41 A42 A43 A44 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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.64994 2.76732 2.64993 2.76732 2.72646 2.73207 2.70976 2.73207 2.70976 2.64706 2.64706 2.63543 2.06479 2.63543 2.06479 2.70395 2.06787 2.70395 2.06787 2.07103 2.07103 2.07860 2.09333 2.09333 2.09333 2.09333 2.07860 2.04833 2.04833 2.05958 2.10061 2.12300 2.05958 2.10061 2.12300 2.00139 2.16947 2.11233 2.00139 2.16947 2.11233 2.09008 2.07271 2.12040 2.09008 2.07271 2.12040 2.08953 2.11597 2.07769 2.08953 2.11596 2.07769 2.11425 2.09741 2.07152 2.11425 2.09741 2.07152 1.83525 1.94073 1.94073 1.91618 1.91618 1.91343 1.94073 1.94073 1.83525 1.91343 1.91618 1.91618 -3.14151 0.00008 3.14150 1.06866 -1.06885 -3.14149 0.00011 1.06864 -1.06887 3.14147 3.14158 -0.00002 -0.00002 3.14158 -3.14158 0.00001 0.00001 -3.14158 0.00001 -3.14159 -3.14158 0.00001 -3.14157 0.00001 0.00002 -3.14158 0.00001 -3.14158 -3.14158 0.00001 3.14159 0.00001 0.00000 -3.14158 3.14159 0.00001 0.00000 -3.14158 0.00000 -3.14158 -3.14159 0.00001 0.00000 -3.14158 -3.14159 0.00001 -0.00001 3.14158 3.14157 -0.00003 -0.00001 3.14158 3.14157 -0.00003 0.00154 -0.00045 0.00154 -0.00045 0.00036 -0.00084 -0.00072 -0.00084 -0.00072 0.00000 0.00000 0.00014 -0.00016 0.00014 -0.00016 -0.00133 -0.00031 -0.00133 -0.00031 -0.00021 -0.00021 -0.00001 -0.00020 -0.00020 -0.00020 -0.00020 -0.00001 0.00080 0.00080 0.00001 -0.00040 0.00038 0.00001 -0.00040 0.00038 -0.00017 -0.00004 0.00021 -0.00017 -0.00004 0.00021 0.00019 0.00010 -0.00030 0.00019 0.00010 -0.00030 -0.00016 -0.00005 0.00021 -0.00016 -0.00005 0.00021 0.00014 -0.00029 0.00015 0.00014 -0.00029 0.00015 0.00011 0.00004 0.00004 0.00000 -0.00001 -0.00017 0.00004 0.00004 0.00011 -0.00017 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00008 0.00008 0.00000 0.00000 -0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00045 0.00015 -0.00045 0.00013 -0.00071 -0.00010 -0.00071 -0.00010 0.00033 0.00033 0.00021 0.00004 0.00021 0.00004 -0.00034 0.00006 -0.00034 0.00006 0.00004 0.00004 -0.00005 0.00018 0.00018 0.00018 0.00018 -0.00005 -0.00085 -0.00085 -0.00015 0.00014 0.00001 -0.00015 0.00014 0.00001 -0.00030 0.00015 0.00015 -0.00030 0.00015 0.00015 -0.00005 0.00019 -0.00014 -0.00005 0.00019 -0.00014 0.00006 -0.00016 0.00010 0.00006 -0.00016 0.00010 -0.00015 -0.00006 0.00021 -0.00015 -0.00006 0.00021 -0.00071 0.00011 0.00011 0.00027 0.00026 -0.00004 0.00011 0.00011 -0.00071 -0.00004 0.00027 0.00026 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00355 -0.00116 0.00355 -0.00116 0.00130 -0.00237 -0.00178 -0.00237 -0.00178 0.00026 0.00026 0.00050 -0.00045 0.00050 -0.00045 -0.00341 -0.00081 -0.00341 -0.00081 -0.00057 -0.00057 -0.00001 -0.00046 -0.00045 -0.00046 -0.00045 -0.00001 0.00322 0.00322 0.00022 -0.00158 0.00136 0.00022 -0.00158 0.00136 -0.00059 -0.00029 0.00088 -0.00059 -0.00029 0.00088 0.00087 0.00095 -0.00182 0.00087 0.00095 -0.00182 -0.00084 -0.00052 0.00136 -0.00084 -0.00052 0.00136 0.00045 -0.00173 0.00128 0.00045 -0.00173 0.00128 0.00110 0.00024 0.00024 0.00014 0.00013 -0.00172 0.00024 0.00024 0.00110 -0.00172 0.00013 0.00013 -0.00002 -0.00002 0.00004 -0.00089 0.00097 -0.00003 -0.00003 -0.00088 0.00098 0.00005 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00370 -0.00161 0.00370 -0.00161 0.00143 -0.00308 -0.00188 -0.00308 -0.00188 0.00059 0.00059 0.00070 -0.00041 0.00070 -0.00041 -0.00375 -0.00075 -0.00375 -0.00076 -0.00053 -0.00053 -0.00006 -0.00028 -0.00027 -0.00028 -0.00027 -0.00006 0.00237 0.00238 0.00007 -0.00144 0.00137 0.00007 -0.00144 0.00137 -0.00089 -0.00015 0.00103 -0.00089 -0.00014 0.00103 0.00083 0.00114 -0.00196 0.00083 0.00114 -0.00196 -0.00078 -0.00068 0.00146 -0.00078 -0.00068 0.00146 0.00029 -0.00178 0.00149 0.00029 -0.00178 0.00149 0.00039 0.00035 0.00034 0.00040 0.00040 -0.00176 0.00035 0.00034 0.00039 -0.00176 0.00040 0.00040 -0.00003 -0.00002 0.00004 -0.00085 0.00093 -0.00004 -0.00003 -0.00084 0.00093 0.00005 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 2.65364 2.76571 2.65364 2.76571 2.72789 2.72900 2.70788 2.72900 2.70788 2.64766 2.64766 2.63613 2.06438 2.63613 2.06438 2.70019 2.06711 2.70020 2.06711 2.07050 2.07050 2.07854 2.09306 2.09306 2.09306 2.09306 2.07854 2.05070 2.05070 2.05964 2.09917 2.12437 2.05964 2.09917 2.12437 2.00050 2.16932 2.11336 2.00050 2.16932 2.11336 2.09090 2.07385 2.11843 2.09090 2.07385 2.11843 2.08875 2.11528 2.07915 2.08875 2.11528 2.07915 2.11455 2.09563 2.07301 2.11455 2.09563 2.07301 1.83564 1.94107 1.94107 1.91658 1.91658 1.91167 1.94108 1.94107 1.83564 1.91167 1.91658 1.91658 -3.14154 0.00006 3.14154 1.06782 -1.06793 -3.14153 0.00007 1.06780 -1.06794 3.14153 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 0.00000 3.14159 3.14159 0.00000 -3.14158 0.00000 0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14158 3.14159 0.00000 0.00000 -3.14158 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 0.00000 3.14159 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001541 0.000342 0.007420 0.001998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.223553e-05 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 R25 R26 R27 1 1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 5 13 6 14 4 5 7 6 8 9 10 11 15 12 16 12 17 11 18 19 20 21 22 23 24 25 26 1.4023 1.4644 1.4023 1.4644 1.4428 1.4458 1.4339 1.4458 1.4339 1.4008 1.4008 1.3946 1.0926 1.3946 1.0926 1.4309 1.0943 1.4309 1.0943 1.0959 1.0959 1.0999 1.1077 1.1077 1.1077 1.1077 1.0999 -DE/DX = 0.0015|-DE/DX = -0.0004|-DE/DX = 0.0015|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = -0.0007|-DE/DX = -0.0008|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0013|-DE/DX = -0.0003|-DE/DX = -0.0013|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 A39 A40 A41 A42 A43 A44 5 6 4 4 5 3 3 6 1 1 3 2 2 4 3 3 11 4 4 12 5 5 12 6 6 11 7 7 10 8 8 9 1 1 1 21 21 22 2 2 2 24 24 25 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 5 7 7 6 8 8 3 9 9 4 10 10 11 15 15 12 16 16 12 17 17 11 18 18 10 19 19 9 20 20 21 22 23 22 23 23 24 25 26 25 26 26 117.3605 117.3604 118.0051 120.356 121.6389 118.0051 120.356 121.6389 114.6711 124.3015 121.0274 114.6712 124.3014 121.0274 119.7526 118.7576 121.4898 119.7526 118.7576 121.4898 119.7212 121.2359 119.043 119.7211 121.2359 119.043 121.1378 120.1726 118.6896 121.1378 120.1726 118.6896 105.1523 111.1954 111.1956 109.789 109.7891 109.6314 111.1954 111.1956 105.1523 109.6314 109.7891 109.7891 -DE/DX = 0.0008|-DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 13 13 5 5 5 14 14 6 6 6 5 5 7 7 4 4 7 7 4 4 5 5 3 3 8 8 3 3 6 6 1 1 3 3 2 2 4 4 3 3 15 15 4 4 16 16 5 5 17 17 6 6 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 13 13 13 6 6 14 14 14 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 11 11 11 3 9 21 22 23 4 10 24 25 26 6 8 6 8 1 9 1 9 11 15 11 15 2 10 2 10 12 16 12 16 12 17 12 17 11 18 11 18 10 19 10 19 9 20 9 20 8 20 8 20 7 19 7 -179.9955 0.0046 179.9945 61.2299 -61.2407 -179.9942 0.0061 61.2286 -61.242 179.9932 179.9991 -0.001 -0.001 179.999 -179.9992 0.0006 0.0008 -179.9993 0.0005 180.0004 180.0005 0.0004 -179.999 0.0008 0.001 -179.9992 0.0006 -179.9995 180.0005 0.0005 179.9999 0.0008 0.0001 -179.9991 179.9996 0.0004 -0.0001 -179.9993 0.0002 180.0006 -179.9997 0.0007 0.0002 180.0006 -179.9998 0.0006 -0.0005 179.9991 179.9987 -0.0017 -0.0004 179.9992 179.9988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,14,12,11,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OOC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6;s7s10;s8s9;s1;s2;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.952413 0.000000 2.342007 3.637223 0.000000 3.637226 2.342005 1.413351 0.000000 1.379377 4.780392 1.445169 2.439157 0.000000 4.780393 1.379373 2.439156 1.445168 3.752124 0.000000 2.728181 4.171543 1.428676 2.467149 2.518210 2.797675 0.000000 4.171549 2.728182 2.467149 1.428675 2.797677 2.518210 3.776018 0.000000 2.454440 4.977563 2.470843 2.824622 1.377384 4.269286 3.780684 2.433179 0.000000 4.977562 2.454431 2.824622 2.470841 4.269286 1.377381 2.433178 3.780682 5.115617 0.000000 4.100302 3.721262 2.428556 2.836474 3.763163 2.412987 1.372178 4.265087 4.899388 1.423187 0.000000 3.721270 4.100304 2.836476 2.428557 2.412990 3.763163 4.265089 1.372179 1.423188 4.899387 5.088162 0.000000 1.447953 7.195355 3.687481 4.853387 2.418697 6.110909 4.173740 5.085584 2.861429 6.407113 5.545823 4.282833 0.000000 7.195340 1.447951 4.853370 3.687470 6.110898 2.418680 5.085558 4.173740 6.407108 2.861397 4.282801 5.545823 8.503409 0.000000 2.358346 5.260376 2.166978 3.438134 2.728020 3.887788 1.090310 4.632295 4.100948 3.432897 2.155016 4.880409 3.704243 6.160369 0.000000 5.260382 2.358348 3.438134 2.166977 3.887790 2.728019 4.632294 1.090310 3.432898 4.100945 4.880406 2.155017 6.160396 3.704251 5.570956 0.000000 2.770923 6.026623 3.465186 3.908174 2.160205 5.353064 4.675436 3.398827 1.084012 6.179987 5.877306 2.164376 2.591880 7.464500 4.818914 4.310269 0.000000 6.026623 2.770909 3.908174 3.465183 5.353064 2.160200 3.398828 4.675431 6.179986 1.084012 2.164378 5.877304 7.464505 2.591837 4.310270 4.818907 7.250179 0.000000 4.756524 4.607469 3.424315 3.925631 4.658376 3.387694 2.144404 5.354289 5.877386 2.163066 1.089326 6.155957 6.165712 4.927018 2.502298 5.949285 6.809503 2.459875 0.000000 4.607479 4.756526 3.925632 3.424315 3.387698 4.658376 5.354291 2.144404 2.163067 5.877384 6.155956 1.089326 4.927055 6.165716 5.949288 2.502298 2.459872 6.809499 7.230178 0.000000 1.986873 7.938761 4.324371 5.617348 3.257906 6.758791 4.479809 6.026316 3.914697 6.856816 5.817128 5.325574 1.097686 9.176321 3.764768 7.113390 3.688494 7.869791 6.264309 6.012670 0.000000 2.096064 7.388625 4.054013 5.082613 2.731247 6.391315 4.687252 5.140807 2.854377 6.797560 6.035401 4.217560 1.093792 8.730754 4.318576 6.175480 2.398954 7.861145 6.707768 4.734182 1.806348 0.000000 2.096070 7.388780 4.054202 5.082779 2.731297 6.391513 4.687522 5.140900 2.854259 6.797800 6.035685 4.217542 1.093754 8.731017 4.318875 6.175586 2.398543 7.861371 6.708096 4.734128 1.806394 1.812954 0.000000 7.388569 2.096058 5.082566 4.053968 6.391260 2.731222 5.140771 4.687199 6.797501 2.854369 4.217539 6.035344 8.730716 1.093792 6.175442 4.318528 7.861083 2.398973 4.734171 6.707708 9.341343 8.902149 9.085195 0.000000 7.388781 2.096068 5.082772 4.054211 6.391523 2.731278 5.140863 4.687562 6.797830 2.854188 4.217477 6.035729 8.731027 1.093752 6.175546 4.318929 7.861405 2.398427 4.734045 6.708151 9.341620 9.085242 8.902839 1.812953 0.000000 7.938757 1.986870 5.617340 4.324368 6.758790 3.257893 6.026297 4.479819 6.856823 3.914668 5.325546 5.817141 9.176336 1.097686 7.113370 3.764785 7.869798 3.688451 6.012636 6.264327 9.925316 9.341397 9.341627 1.806351 1.806394 0.000000 1.4343237 0.4750557 0.3585386 -9.94574 -9.90249 -9.90218 -9.89496 -9.89495 -9.89367 -9.89366 -9.88420 -9.88419 -0.97764 -0.97728 -0.78916 -0.74330 -0.70188 -0.67736 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115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13228 0.85939 0.94232 0.89204 0.97872 1.16409 1.30907 0.14164 0.37510 0.47655 1.13228 0.85939 0.94232 0.89204 0.97872 1.16409 1.30907 0.14164 0.37510 0.47654 1.17429 0.81375 0.75245 0.45636 0.90799 0.93056 0.79569 -0.16351 -0.09203 0.22279 1.17429 0.81375 0.75245 0.45636 0.90799 0.93056 0.79570 -0.16351 -0.09203 0.22279 1.17440 0.81380 0.77576 0.30258 0.85494 0.88339 0.81520 -0.08101 0.04130 0.20330 1.17440 0.81380 0.77577 0.30257 0.85494 0.88339 0.81520 -0.08101 0.04130 0.20330 1.17431 0.81403 0.74942 0.53002 0.94913 0.91736 0.77538 0.13687 0.12129 0.24012 1.17431 0.81403 0.74942 0.53002 0.94913 0.91736 0.77538 0.13687 0.12129 0.24012 1.17426 0.81413 0.74376 0.51843 0.93982 0.90950 0.81624 0.14902 0.05316 0.29281 1.17426 0.81413 0.74376 0.51843 0.93982 0.90950 0.81624 0.14902 0.05316 0.29282 1.17437 0.81410 0.75240 0.52370 0.92497 0.93729 0.76131 -0.05630 0.14311 0.24721 1.17437 0.81410 0.75240 0.52369 0.92497 0.93729 0.76131 -0.05631 0.14311 0.24721 1.17432 0.81427 0.75157 0.67865 0.70522 0.97248 0.97397 0.06671 0.21407 0.18389 1.17432 0.81427 0.75157 0.67865 0.70522 0.97248 0.97397 0.06671 0.21407 0.18389 0.51420 0.21365 0.51420 0.21365 0.51980 0.23677 0.51980 0.23677 0.51957 0.25512 0.51957 0.25512 0.51458 0.24404 0.51671 0.25965 0.51672 0.25964 0.51671 0.25965 0.51673 0.25964 0.51458 0.24404 0.0000 0.0000 -0.0008 0.0008 -53.1351 -78.0260 -86.7046 -2.8812 -0.0012 -0.0005 19.4868 -5.4041 -14.0827 -2.8812 -0.0012 -0.0005 0.0062 0.0121 73.8100 0.0036 0.0024 15.0702 0.0046 0.0047 22.1386 0.8110 -2241.8276 -940.0029 -147.1520 25.3726 0.0173 -29.5305 0.0128 0.0371 0.0242 -610.1257 -501.0791 -221.7501 0.0027 0.0128 -0.2723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,14,12,11,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OOC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6;s7s10;s8s9;s1;s2;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.088901 0.000000 2.397722 3.718749 0.000000 3.718749 2.397723 1.442781 0.000000 1.402285 4.873503 1.445751 2.476022 0.000000 4.873502 1.402285 2.476022 1.445751 3.789478 0.000000 2.783787 4.246432 1.433945 2.495778 2.514234 2.846577 0.000000 4.246432 2.783789 2.495778 1.433945 2.846577 2.514234 3.806389 0.000000 2.478401 5.059140 2.477916 2.846180 1.400766 4.291611 3.793186 2.460902 0.000000 5.059139 2.478400 2.846180 2.477916 4.291611 1.400766 2.460902 3.793186 5.138093 0.000000 4.178307 3.765287 2.446619 2.855372 3.779079 2.448860 1.394607 4.289248 4.924521 1.430866 0.000000 3.765288 4.178308 2.855371 2.446619 2.448860 3.779079 4.289248 1.394607 1.430866 4.924521 5.118258 0.000000 1.464401 7.321925 3.743091 4.924202 2.449165 6.196721 4.247819 5.139847 2.868293 6.495428 5.642417 4.298732 0.000000 7.321923 1.464401 4.924200 3.743091 6.196720 2.449163 5.139843 4.247821 6.495428 2.868288 4.298728 5.642419 8.627593 0.000000 2.416022 5.338449 2.181203 3.475919 2.731685 3.939139 1.092642 4.674322 4.126772 3.459567 2.175018 4.915936 3.797631 6.212447 0.000000 5.338450 2.416024 3.475919 2.181203 3.939139 2.731686 4.674322 1.092642 3.459567 4.126772 4.915936 2.175018 6.212451 3.797634 5.621183 0.000000 2.767447 6.119927 3.477251 3.940106 2.179287 5.385692 4.689924 3.438577 1.094269 6.211077 5.908311 2.182897 2.557850 7.566373 4.843931 4.348573 0.000000 6.119926 2.767445 3.940106 3.477251 5.385692 2.179287 3.438578 4.689924 6.211077 1.094269 2.182898 5.908311 7.566373 2.557844 4.348573 4.843931 7.290391 0.000000 4.830586 4.651889 3.444760 3.951167 4.673746 3.431246 2.163885 5.385089 5.906199 2.180389 1.095943 6.191484 6.267966 4.936347 2.516222 5.992058 6.842582 2.488225 0.000000 4.651891 4.830587 3.951167 3.444760 3.431247 4.673746 5.385089 2.163885 2.180389 5.906199 6.191484 1.095943 4.936353 6.267968 5.992058 2.516222 2.488224 6.842582 7.271490 0.000000 2.048516 8.131631 4.445691 5.749705 3.326481 6.920771 4.640272 6.123287 3.940787 7.032260 6.007110 5.366133 1.099948 9.369645 3.951357 7.208891 3.651622 8.063687 6.466601 6.033477 0.000000 2.131800 7.508099 4.112535 5.148447 2.770664 6.471644 4.769634 5.183965 2.854317 6.887056 6.138288 4.218805 1.107745 8.852624 4.424715 6.212836 2.352103 7.963747 6.819750 4.723011 1.806107 0.000000 2.131800 7.508216 4.112631 5.148562 2.770743 6.471756 4.769714 5.184089 2.854409 6.887158 6.138375 4.218920 1.107743 8.852766 4.424769 6.212966 2.352145 7.963845 6.819830 4.723126 1.806107 1.810725 0.000000 7.508078 2.131799 5.148429 4.112520 6.471625 2.770652 5.183946 4.769623 6.887039 2.854303 4.218788 6.138275 8.852607 1.107745 6.212817 4.424707 7.963730 2.352093 4.722995 6.819739 9.534055 9.026499 9.206462 0.000000 7.508229 2.131801 5.148574 4.112643 6.471770 2.770750 5.184098 4.769727 6.887173 2.854412 4.218925 6.138389 8.852779 1.107744 6.212975 4.424781 7.963860 2.352141 4.723128 6.819844 9.534245 9.206491 9.026810 1.810725 0.000000 8.131630 2.048515 5.749705 4.445692 6.920771 3.326479 6.123285 4.640275 7.032262 3.940782 5.366129 6.007113 9.369647 1.099948 7.208888 3.951361 8.063689 3.651615 6.033471 6.466605 10.176686 9.534074 9.534235 1.806108 1.806107 0.000000 1.4266086 0.4593147 0.3490349 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5478 LenP2D= 18746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.54D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.898802587018 -613.966628720145 -0.067826133127 -614.079763970398 -0.113135250253 -614.091827917831 -0.012063947432 -614.099170252012 -0.007342334181 -614.099831562056 -0.000661310045 -614.099844244184 -0.000012682127 -614.099848161197 -0.000003917013 -614.099781986264 0.000066174933 -614.099782113178 -0.000000126913 -614.099782176357 -0.000000063179 -614.099782241327 -0.000000064970 -614.099782243507 -0.000000002181 -614.099782243536 -0.000000000029 -614.099782243564 -0.000000000028 -614.099782243562 0.000000000002 -614.099782244 16 6.117021222701e+02 -3.127776899216e+03 1.054105933733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.35279938e-06 -8.95133804e-06 -3.33975688e-04 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.004188189 -0.007621914 0.000002952 0.004188985 0.007623171 0.000001690 -0.010440897 0.000289687 0.000001813 0.010440139 -0.000289741 0.000001487 0.013906624 -0.018220746 0.000001656 -0.013909506 0.018221698 0.000001588 -0.020018867 0.000749646 -0.000000893 0.020018614 -0.000749452 -0.000001823 -0.002026403 0.011722490 -0.000000638 0.002026748 -0.011724507 -0.000000277 0.013121333 -0.006765450 -0.000001710 -0.013120961 0.006764166 -0.000001573 0.001833926 -0.013725864 -0.000024766 -0.001831827 0.013727884 -0.000025860 -0.000536736 -0.001461691 0.000000136 0.000536694 0.001461734 0.000000045 -0.006864353 0.000969220 -0.000003330 0.006863781 -0.000969847 -0.000003569 -0.000196985 -0.004380179 0.000003247 0.000196799 0.004380390 0.000002777 -0.008217408 0.002107240 0.000005212 -0.005166691 0.005372764 -0.005188014 -0.005175386 0.005379067 0.005206328 0.005166344 -0.005372878 -0.005187873 0.005176380 -0.005379153 0.005207042 0.008217845 -0.002107737 0.000004354 0.020018867 0.007106772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -614.106674919600 -614.106819525249 -0.000144605649 -614.106796797340 0.000022727909 -614.106829881546 -0.000033084206 -614.106786633718 0.000043247828 -614.106786360940 0.000000272778 -614.106786911126 -0.000000550186 -614.106786930503 -0.000000019377 -614.106786938856 -0.000000008353 -614.106786938910 -0.000000000054 -614.106786938943 -0.000000000033 -614.106786938949 -0.000000000007 -614.106786939 12 6.110458407365e+02 -3.107906748892e+03 1.044547098315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791154 -18.791153 -9.959434 -9.959416 -9.950156 -9.950156 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0.51134 0.26672 0.51134 0.26672 0.51321 0.24425 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 25 26 O O C C C C C C C C C C C C H H H H H H H H H H H H -0.275060 -0.275059 0.226053 0.226053 0.199997 0.199997 -0.411506 -0.411506 -0.393495 -0.393495 -0.228118 -0.228117 -0.533179 -0.533180 0.270253 0.270253 0.237048 0.237048 0.221586 0.221586 0.242537 0.221942 0.221942 0.221942 0.221942 0.242537 0.00000 -6.31666174e-07 -2.40037869e-07 -1.20788487e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0003 0.0003 -51.8890 -78.2870 -87.3434 -3.3929 -0.0011 -0.0004 20.6175 -5.7806 -14.8369 -3.3929 -0.0011 -0.0004 0.0070 0.0126 74.3644 0.0039 0.0030 14.7224 0.0046 0.0049 22.2170 0.9612 -2245.7288 -943.8045 -148.9930 25.7753 0.0178 -37.4016 0.0120 0.0432 0.0231 -631.9416 -522.0843 -223.5647 0.0032 0.0137 -2.1693 0 -614.1067869 5.499E-9 6.614E-4 15.3285949,-4.2977181,-11.0308768,-2.5225667,-0.0008214,-0.0002865 C01[X(C12H12O2)] -0.0000006 -0.0000002 -0.0001208 @ -0.001584777 -0.000480370 -0.000001039 0.001584835 0.000480489 -0.000001565 -0.001512879 -0.000768702 0.000000368 0.001513067 0.000768595 0.000000380 0.002271491 0.000929917 0.000000061 -0.002271827 -0.000929938 0.000000495 -0.000198573 0.000876395 0.000000207 0.000198631 -0.000876438 0.000000295 0.000532369 0.001164672 0.000000487 -0.000532439 -0.001164850 0.000000432 0.001291897 0.000747223 -0.000000749 -0.001291873 -0.000747236 -0.000000570 0.000358570 -0.000481440 -0.000000522 -0.000358380 0.000481641 -0.000000262 0.000250069 -0.000046115 -0.000000023 -0.000250044 0.000046141 0.000000019 0.000243165 -0.000230765 -0.000000517 -0.000243348 0.000230725 -0.000000380 -0.000244242 0.000163842 0.000000515 0.000244211 -0.000163858 0.000000535 -0.000040878 0.000026453 0.000000409 0.000008354 -0.000017831 0.000237448 0.000008350 -0.000017274 -0.000236880 -0.000008203 0.000017990 0.000237462 -0.000008488 0.000017204 -0.000236930 0.000040944 -0.000026472 0.000000325 176.12719999999996 AuxInfo=1/0/N:13,14,12,11,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OOC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6;s7s10;s8s9;s1;s2;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000252527 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:13,14,12,11,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OOC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6;s7s10;s8s9;s1;s2;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5423.inp" -scrdir="/scratch/" chk=000252527-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000252527 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002247 0.000665 0.008299 0.002523 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.936454e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 838.2070524591 164 384 164 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,14,12,11,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OOC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6;s7s10;s8s9;s1;s2;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.088902 0.000000 2.397723 3.718749 0.000000 3.718749 2.397724 1.442780 0.000000 1.402285 4.873503 1.445751 2.476021 0.000000 4.873502 1.402285 2.476021 1.445751 3.789477 0.000000 2.783788 4.246431 1.433945 2.495777 2.514233 2.846576 0.000000 4.246432 2.783790 2.495777 1.433945 2.846576 2.514234 3.806389 0.000000 2.478401 5.059140 2.477916 2.846179 1.400766 4.291611 3.793185 2.460902 0.000000 5.059139 2.478400 2.846180 2.477916 4.291611 1.400766 2.460902 3.793186 5.138093 0.000000 4.178308 3.765287 2.446619 2.855372 3.779079 2.448860 1.394607 4.289249 4.924521 1.430866 0.000000 3.765287 4.178309 2.855371 2.446618 2.448860 3.779079 4.289248 1.394607 1.430866 4.924521 5.118258 0.000000 1.464401 7.321926 3.743092 4.924202 2.449166 6.196721 4.247820 5.139847 2.868294 6.495428 5.642418 4.298733 0.000000 7.321923 1.464400 4.924200 3.743091 6.196720 2.449163 5.139842 4.247821 6.495428 2.868289 4.298728 5.642419 8.627593 0.000000 2.416022 5.338450 2.181203 3.475919 2.731685 3.939139 1.092642 4.674321 4.126771 3.459567 2.175018 4.915936 3.797630 6.212447 0.000000 5.338450 2.416025 3.475918 2.181203 3.939139 2.731686 4.674321 1.092641 3.459566 4.126772 4.915937 2.175018 6.212451 3.797634 5.621183 0.000000 2.767447 6.119928 3.477251 3.940106 2.179287 5.385692 4.689923 3.438577 1.094269 6.211077 5.908311 2.182897 2.557850 7.566373 4.843930 4.348573 0.000000 6.119926 2.767444 3.940106 3.477251 5.385692 2.179286 3.438577 4.689923 6.211076 1.094269 2.182898 5.908311 7.566373 2.557844 4.348574 4.843930 7.290391 0.000000 4.830586 4.651890 3.444761 3.951167 4.673746 3.431246 2.163885 5.385090 5.906199 2.180388 1.095943 6.191484 6.267966 4.936348 2.516223 5.992059 6.842582 2.488225 0.000000 4.651890 4.830588 3.951166 3.444760 3.431246 4.673746 5.385089 2.163885 2.180388 5.906199 6.191484 1.095943 4.936353 6.267968 5.992058 2.516221 2.488224 6.842581 7.271490 0.000000 2.048515 8.131631 4.445691 5.749705 3.326481 6.920770 4.640272 6.123287 3.940787 7.032259 6.007110 5.366133 1.099947 9.369644 3.951356 7.208890 3.651621 8.063686 6.466600 6.033476 0.000000 2.131800 7.508100 4.112536 5.148447 2.770665 6.471644 4.769635 5.183965 2.854318 6.887056 6.138288 4.218805 1.107746 8.852624 4.424714 6.212836 2.352102 7.963746 6.819751 4.723011 1.806107 0.000000 2.131799 7.508216 4.112631 5.148561 2.770742 6.471756 4.769714 5.184089 2.854409 6.887157 6.138375 4.218919 1.107743 8.852766 4.424768 6.212966 2.352145 7.963845 6.819830 4.723126 1.806107 1.810725 0.000000 7.508078 2.131799 5.148428 4.112521 6.471625 2.770652 5.183945 4.769623 6.887039 2.854303 4.218787 6.138274 8.852607 1.107745 6.212816 4.424707 7.963730 2.352092 4.722995 6.819739 9.534054 9.026499 9.206462 0.000000 7.508229 2.131801 5.148574 4.112643 6.471770 2.770751 5.184098 4.769727 6.887172 2.854412 4.218925 6.138390 8.852779 1.107744 6.212976 4.424782 7.963860 2.352141 4.723129 6.819844 9.534245 9.206491 9.026810 1.810725 0.000000 8.131631 2.048515 5.749704 4.445692 6.920772 3.326480 6.123284 4.640276 7.032262 3.940783 5.366129 6.007114 9.369648 1.099948 7.208888 3.951362 8.063689 3.651615 6.033471 6.466605 10.176686 9.534074 9.534235 1.806108 1.806106 0.000000 C12H12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,14,12,11,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OOC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6;s7s10;s8s9;s1;s2;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4266087 0.4593147 0.3490349 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5478 LenP2D= 18746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.54D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.918572486906 -613.977673699870 -0.059101212963 -614.085007048510 -0.107333348641 -614.097835434917 -0.012828386406 -614.105912333384 -0.008076898468 -614.106649150246 -0.000736816862 -614.106663083515 -0.000013933269 -614.106667380422 -0.000004296907 -614.106752158291 -0.000084777869 -614.106752243567 -0.000000085275 -614.106752371332 -0.000000127765 -614.106752434286 -0.000000062954 -614.106752438069 -0.000000003783 -614.106752438151 -0.000000000081 -614.106752438190 -0.000000000039 -614.106752438195 -0.000000000005 -614.106752438 16 6.110460260888e+02 -3.107907168485e+03 1.044547337499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790951. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.04D-15 1.23D-09 XBig12= 4.73D+02 1.43D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 1.38D+02 2.30D+00. 78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 8.55D-01 1.25D-01. 78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 2.57D-04 2.74D-03. 56 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 3.15D-08 2.43D-05. 11 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 1.10D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 9.61D-16 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 381 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.003 8.198 159.944 -0.004 0.004 64.116 369.917 13.890 362.810 -0.008 0.012 96.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1146.600S 2018-02-16T00:19:51.000+01:00 -18.79116 -18.79116 -9.95943 -9.95941 -9.95016 -9.95016 -9.90995 -9.90972 -9.90005 -9.90004 -9.89912 -9.89911 -9.88989 -9.88988 -0.96742 -0.96709 -0.78428 -0.73753 -0.69934 -0.67299 -0.65842 -0.63107 -0.62328 -0.55476 -0.55230 -0.51654 -0.47722 -0.46940 -0.44615 -0.42718 -0.42658 -0.41246 -0.41084 -0.39532 -0.39207 -0.37219 -0.36294 -0.35204 -0.34917 -0.33176 -0.31772 -0.31227 -0.29877 -0.28337 -0.27164 -0.26845 -0.26508 -0.21619 -0.20314 -0.16814 -0.05254 -0.03507 0.01334 0.04093 0.04852 0.05884 0.09058 0.09370 0.10696 0.11283 0.14016 0.15160 0.15514 0.15765 0.16065 0.16891 0.16954 0.17108 0.17886 0.18383 0.20653 0.21678 0.22613 0.23109 0.23281 0.23759 0.24292 0.27697 0.27812 0.28176 0.28348 0.30224 0.30230 0.30901 0.32009 0.32110 0.33884 0.34132 0.34878 0.35899 0.36534 0.38299 0.38304 0.38489 0.40586 0.41891 0.41925 0.41948 0.43525 0.43699 0.44058 0.44725 0.45630 0.48525 0.49236 0.50429 0.51448 0.56138 0.57603 0.60926 0.61298 0.61959 0.63555 0.65830 0.70125 0.72275 0.73814 0.77978 0.78954 0.79338 0.81316 0.81943 0.82651 0.87290 0.87427 0.90874 0.95190 0.98121 0.98823 0.99765 1.04554 1.04580 1.04647 1.04795 1.06508 1.07734 1.08733 1.11826 1.12616 1.16306 1.19655 1.20857 1.25553 1.29540 1.32548 1.35470 1.46906 1.47380 1.77415 1.80613 22.25901 22.49409 22.51283 22.51624 22.57503 22.59582 22.62464 22.66187 22.71970 22.72401 22.77345 22.80325 41.55381 41.56810 1-A. 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 25 26 O O C C C C C C C C C C C C H H H H H H H H H H H H -0.275056 -0.275056 0.226037 0.226037 0.199847 0.199847 -0.411481 -0.411481 -0.393338 -0.393338 -0.228124 -0.228124 -0.533135 -0.533136 0.270255 0.270255 0.237014 0.237014 0.221583 0.221583 0.242526 0.221936 0.221937 0.221937 0.221936 0.242525 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.275056 -0.275056 0.226037 0.226037 0.199847 0.199847 -0.141226 -0.141226 -0.156324 -0.156324 -0.006541 -0.006541 0.153263 0.153262 0.00000 3.38974843e-06 -1.98883620e-06 1.21002046e-04 2.01003297e+02 8.19815050e+00 1.59944109e+02 -4.22239056e-03 4.31717929e-03 6.41155483e+01 -10.5743 -0.0007 -0.0004 0.0005 9.5895 15.2094 62.6740 103.3199 122.9523 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 67 68 69 70 71 72 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|A|A|A|A|A|A 62.6740 103.3124 122.9523 162.0720 185.3143 202.2009 239.4397 245.0152 271.1551 302.6827 320.2605 338.4171 461.7685 470.3307 503.2290 515.0172 527.2026 580.8716 594.5727 655.4270 676.7168 738.6427 769.8851 789.3473 826.5060 831.3300 841.4533 880.9048 882.0389 969.3632 972.8007 976.9712 1032.9399 1065.7924 1078.7692 1113.7264 1113.8478 1148.1870 1151.3309 1155.3428 1186.4205 1192.0894 1229.0135 1238.0043 1249.0371 1369.4724 1406.2453 1411.3146 1430.0626 1434.0285 1442.8948 1458.5521 1467.3594 1467.3697 1472.6922 1475.9858 1515.2499 1588.4554 1590.3719 1628.8568 2957.7344 2958.1934 3045.8691 3045.9397 3124.2236 3124.2318 3131.8934 3132.2120 3159.1373 3159.2988 3180.1853 3180.6434 3.3921 3.3668 4.1011 3.7569 3.3459 2.1259 3.5924 1.3181 1.4113 2.7593 4.5914 3.6568 6.4733 3.3246 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