Gaussian 09 GINC-KIMIK2032 CBGUSER 000185228 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.16939999999988 0 1 AuxInfo=1/0/N:19,18,15,16,14,11,13,12,10,17,6,8,9,5,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;;s3s4s6;s1s6;s2s4;s5;s6;s9;s8;s10s12;s11;s13s15;s2;s17;s18;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11725.inp" -scrdir="/scratch/" chk=000185228.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 000185228 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 16 16 16 12 12 12 12 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 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 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 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 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 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 6 6 6 8 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 18 19 19 5 8 9 17 7 5 7 9 10 7 8 11 13 12 14 20 15 21 14 22 16 23 24 16 25 26 18 27 28 19 29 30 31 1.3865 1.3942 1.3542 1.47 1.2129 1.4044 1.4744 1.4231 1.4021 1.4876 1.3995 1.4074 1.4045 1.4062 1.3948 1.0863 1.3924 1.095 1.3972 1.0837 1.3921 1.0876 1.0929 1.4061 1.0886 1.0914 1.4975 1.1045 1.1045 1.3292 1.0995 1.0821 1.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 9 5 5 7 1 1 4 7 7 8 3 3 4 1 1 6 2 2 4 5 5 14 6 6 15 9 9 14 8 8 16 10 10 12 11 11 16 13 13 15 2 2 2 18 18 27 17 17 19 18 18 30 1 2 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 8 17 7 9 9 4 10 10 8 11 11 4 6 6 6 13 13 4 12 12 14 20 20 15 21 21 14 22 22 16 23 23 12 24 24 16 25 25 15 26 26 18 27 28 27 28 28 19 29 29 30 31 31 118.1225 119.0787 121.6012 116.3073 122.0915 122.7547 113.6333 123.6119 121.2096 120.9673 117.8231 124.2784 122.2688 113.4528 122.8592 114.13 123.0108 113.3831 125.1806 121.4362 117.8948 120.1483 121.9569 120.3416 118.4657 121.1927 119.3274 121.1311 119.5415 117.6806 120.1566 122.1628 121.4223 119.2673 119.3104 120.3651 120.0268 119.6081 120.7789 119.6278 119.5933 102.201 108.5499 108.5498 112.9501 112.9478 111.1052 123.1171 113.5798 123.3032 122.7032 124.4255 112.8713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 8 8 5 5 17 17 9 9 9 7 7 9 9 5 5 9 9 5 5 7 7 1 1 4 4 8 8 11 11 7 7 11 11 7 7 8 8 1 1 6 6 2 2 4 4 5 5 20 20 6 6 21 21 9 9 22 22 8 8 23 23 11 11 25 25 2 2 27 27 28 28 17 17 29 29 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 18 5 5 8 8 9 9 17 17 17 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 4 10 6 13 4 12 18 27 28 1 10 1 10 3 6 3 6 2 12 2 12 14 20 14 20 3 4 3 4 1 13 1 13 15 21 15 21 16 23 16 23 14 22 14 22 12 24 12 24 16 25 16 25 10 24 10 24 15 26 15 26 13 26 13 26 19 29 19 29 19 29 30 31 30 31 0.0261 -179.9764 -0.0243 179.9782 179.9963 -0.0021 -179.9901 -60.4284 60.4509 -0.0074 179.9954 179.9925 -0.0047 179.9871 -0.0127 -0.0128 179.9875 -179.993 0.0055 0.0069 -179.9946 -179.9958 0.0049 0.0017 -179.9976 -179.9854 0.0144 0.0151 -179.9852 0.0037 -179.9989 -179.9967 0.0006 179.9989 -0.0017 -0.0006 179.9988 179.9971 -0.0031 -0.0005 179.9994 179.9949 -0.0052 -0.0034 179.9964 0.0008 -179.9991 -180.0 0.0002 0.0005 -179.9996 -179.9988 0.001 0.0001 180.0 -179.9997 0.0001 0.0004 -180.0 -179.9995 0.0002 -0.0004 179.9999 179.9997 0.0001 179.9936 -0.0094 63.5689 -116.4341 -63.5829 116.4141 179.9954 -0.0003 -0.0013 -179.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8452 LenP2D= 27829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.47D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00766 0.00799 0.01038 0.01290 0.01617 0.01695 0.01763 0.01854 0.01894 0.01925 0.01988 0.02007 0.02037 0.02061 0.02063 0.02066 0.02098 0.02106 0.02108 0.02117 0.02121 0.02143 0.02143 0.02296 0.03025 0.03025 0.06784 0.07077 0.10964 0.13583 0.14253 0.15949 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16094 0.20813 0.22001 0.22079 0.22176 0.22595 0.22828 0.23585 0.24426 0.24821 0.24974 0.25000 0.25321 0.27778 0.30939 0.32756 0.33181 0.33189 0.33277 0.33777 0.34237 0.34483 0.34662 0.34981 0.35068 0.35227 0.35419 0.35696 0.35872 0.36674 0.38127 0.39524 0.41073 0.41502 0.42801 0.44359 0.44720 0.44802 0.45420 0.46017 0.46092 0.46268 0.47130 0.47607 0.48444 0.58529 0.60121 0.83076 RFO step: Lambda=-1.14762233D-06. 1 2 3 0.00159241 0.00000280 0.00000000 0.00000146 0.00000096 0.00000096 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 R28 R29 R30 R31 R32 R33 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 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.65555 2.65257 2.61958 2.79289 2.40240 2.69933 2.81574 2.72642 2.66606 2.82397 2.67561 2.68405 2.66715 2.67516 2.65114 2.06458 2.65452 2.06906 2.67105 2.06398 2.65871 2.06699 2.06917 2.68761 2.06865 2.06982 2.86036 2.09751 2.09754 2.55900 2.07364 2.06828 2.07425 2.08407 2.07412 2.09350 2.03038 2.15930 2.14171 1.98923 2.15225 2.12325 2.09936 2.06058 2.18108 2.09821 2.00389 2.11995 2.03105 2.13219 2.03066 2.14379 2.10873 2.06744 2.07819 2.13756 2.10741 2.04546 2.13031 2.09641 2.10586 2.08091 2.07083 2.08254 2.12982 2.11116 2.08909 2.08294 2.09275 2.09810 2.09234 2.10261 2.08583 2.09475 1.84242 1.91309 1.91342 1.94998 1.94926 1.89505 2.17430 1.99021 2.11867 2.11022 2.13754 2.03543 -0.00152 3.14021 0.00019 -3.14121 -3.14007 0.00116 3.13604 -1.04447 1.03405 0.00134 -3.14039 -3.14065 0.00079 3.13941 0.00009 -0.00174 -3.14106 3.13980 -0.00143 -0.00222 3.13974 -3.14143 -0.00039 0.00029 3.14134 -3.14079 -0.00136 0.00114 3.14057 0.00127 -3.14053 -3.14066 0.00073 3.14066 -0.00065 -0.00061 3.14127 3.14105 -0.00018 -0.00035 -3.14158 -3.14020 0.00131 0.00102 -3.14067 -0.00078 3.14083 3.14138 -0.00020 0.00012 3.14159 3.14141 -0.00031 0.00013 -3.14147 -3.14137 0.00021 -0.00017 -3.14134 3.14105 -0.00012 0.00028 3.14145 -3.14119 -0.00002 -3.14023 0.00090 1.06461 -2.07745 -1.06187 2.07926 3.14126 -0.00054 0.00017 3.14155 -0.00002 0.00002 -0.00018 -0.00029 -0.00005 0.00019 0.00008 0.00013 0.00017 0.00019 0.00011 0.00009 0.00018 -0.00005 0.00013 -0.00002 0.00005 0.00000 0.00010 0.00004 0.00010 -0.00002 0.00003 0.00007 0.00002 0.00002 -0.00001 0.00004 0.00004 0.00006 0.00003 0.00003 0.00001 0.00014 -0.00018 -0.00001 -0.00013 0.00013 -0.00008 0.00006 0.00002 -0.00004 0.00011 -0.00007 -0.00008 0.00006 0.00002 -0.00004 -0.00002 0.00006 0.00012 -0.00026 0.00015 -0.00001 0.00004 -0.00003 0.00004 -0.00001 -0.00003 -0.00002 -0.00003 0.00006 -0.00005 0.00006 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00003 -0.00005 0.00002 0.00002 0.00008 -0.00010 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00005 -0.00004 0.00005 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00005 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 -0.00025 0.00001 -0.00009 -0.00001 0.00020 -0.00001 0.00006 0.00023 0.00003 0.00002 0.00001 -0.00002 0.00006 0.00003 0.00004 0.00001 0.00007 0.00011 0.00003 0.00004 0.00001 0.00010 0.00002 0.00001 -0.00004 -0.00001 -0.00001 -0.00002 0.00002 0.00007 0.00012 -0.00001 -0.00057 0.00013 0.00005 -0.00018 0.00000 0.00006 -0.00006 0.00011 -0.00015 0.00004 0.00007 0.00016 -0.00022 0.00000 0.00002 -0.00002 0.00007 -0.00009 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00008 -0.00006 -0.00002 -0.00013 0.00015 0.00001 -0.00007 0.00006 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00036 -0.00001 -0.00001 0.00011 0.00010 0.00015 -0.00013 0.00003 0.00010 0.00006 0.00004 -0.00009 0.00005 0.00008 -0.00003 -0.00005 0.00001 -0.00004 0.00010 0.00002 0.00019 0.00002 -0.00002 0.00004 0.00000 0.00020 -0.00009 0.00018 -0.00011 -0.00004 0.00000 -0.00002 0.00002 -0.00004 -0.00003 -0.00001 0.00000 -0.00017 0.00010 -0.00019 0.00008 -0.00005 -0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00013 0.00014 -0.00021 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00003 0.00016 -0.00075 0.00009 0.00038 -0.00020 0.00021 0.00024 0.00011 0.00016 0.00014 0.00034 -0.00006 0.00014 -0.00011 0.00001 -0.00002 0.00008 -0.00011 0.00015 -0.00012 0.00007 -0.00005 0.00000 0.00004 0.00002 0.00012 0.00011 0.00010 0.00003 -0.00006 -0.00019 0.00051 0.00048 -0.00019 -0.00050 0.00069 -0.00030 0.00010 0.00020 -0.00032 0.00066 -0.00034 -0.00050 0.00004 0.00048 -0.00017 -0.00011 0.00028 0.00015 -0.00059 0.00044 -0.00004 0.00027 -0.00023 0.00015 -0.00017 0.00002 -0.00011 0.00007 0.00004 -0.00019 0.00040 -0.00021 0.00000 -0.00006 0.00006 0.00013 -0.00007 -0.00006 -0.00003 0.00010 -0.00006 0.00050 -0.00018 -0.00010 -0.00009 -0.00002 -0.00011 0.00035 -0.00033 -0.00001 0.00001 0.00040 -0.00042 0.00055 0.00110 -0.00065 -0.00101 0.00040 0.00044 -0.00006 0.00002 -0.00027 0.00120 0.00059 0.00094 0.00034 0.00389 -0.00264 0.00417 -0.00237 -0.00024 -0.00027 -0.00050 -0.00054 -0.00074 -0.00050 -0.00019 0.00005 -0.00360 0.00260 -0.00409 0.00211 -0.00102 -0.00064 -0.00055 -0.00016 0.00061 0.00037 0.00014 -0.00010 0.00046 0.00031 0.00009 -0.00005 0.00003 0.00006 0.00007 0.00010 -0.00004 0.00010 -0.00029 -0.00015 -0.00006 -0.00010 0.00020 0.00015 0.00010 -0.00004 0.00007 -0.00007 0.00000 -0.00006 0.00015 0.00008 -0.00002 0.00005 0.00002 0.00009 0.00041 0.00047 0.00036 0.00043 0.00058 0.00065 0.00008 0.00008 0.00001 0.00001 -0.00008 0.00001 -0.00009 -0.00075 0.00000 0.00037 0.00000 0.00020 0.00030 0.00034 0.00019 0.00015 0.00035 -0.00008 0.00020 -0.00008 0.00005 -0.00001 0.00015 0.00000 0.00017 -0.00009 0.00008 0.00005 0.00002 0.00005 -0.00002 0.00011 0.00011 0.00008 0.00005 0.00002 -0.00007 0.00049 -0.00009 -0.00006 -0.00045 0.00051 -0.00031 0.00016 0.00014 -0.00021 0.00051 -0.00030 -0.00044 0.00018 0.00025 -0.00017 -0.00010 0.00026 0.00022 -0.00068 0.00046 -0.00002 0.00023 -0.00021 0.00013 -0.00009 -0.00004 -0.00012 -0.00006 0.00019 -0.00018 0.00033 -0.00015 -0.00002 -0.00005 0.00007 0.00012 -0.00009 -0.00003 -0.00004 0.00010 -0.00006 0.00014 -0.00019 -0.00010 0.00002 0.00008 0.00004 0.00022 -0.00030 0.00008 0.00007 0.00044 -0.00051 0.00060 0.00118 -0.00068 -0.00106 0.00041 0.00040 0.00004 0.00005 -0.00008 0.00121 0.00058 0.00098 0.00034 0.00409 -0.00273 0.00434 -0.00247 -0.00028 -0.00027 -0.00052 -0.00052 -0.00078 -0.00053 -0.00019 0.00005 -0.00377 0.00270 -0.00428 0.00219 -0.00107 -0.00067 -0.00057 -0.00017 0.00064 0.00039 0.00015 -0.00010 0.00048 0.00033 0.00010 -0.00005 0.00007 0.00008 0.00006 0.00008 -0.00004 0.00011 -0.00030 -0.00014 -0.00005 -0.00010 0.00021 0.00016 0.00010 -0.00005 0.00009 -0.00007 0.00000 -0.00006 0.00016 0.00009 -0.00002 0.00004 0.00003 0.00009 0.00037 0.00043 0.00050 0.00056 0.00037 0.00044 0.00008 0.00007 0.00001 0.00000 2.65547 2.65258 2.61950 2.79214 2.40240 2.69971 2.81573 2.72662 2.66636 2.82431 2.67580 2.68421 2.66750 2.67508 2.65134 2.06450 2.65457 2.06904 2.67120 2.06399 2.65888 2.06691 2.06924 2.68765 2.06867 2.06987 2.86034 2.09763 2.09765 2.55909 2.07370 2.06829 2.07417 2.08457 2.07403 2.09344 2.02993 2.15981 2.14141 1.98939 2.15239 2.12303 2.09987 2.06028 2.18064 2.09839 2.00415 2.11978 2.03096 2.13245 2.03089 2.14310 2.10919 2.06742 2.07842 2.13734 2.10754 2.04538 2.13027 2.09629 2.10580 2.08110 2.07065 2.08286 2.12967 2.11114 2.08904 2.08301 2.09287 2.09801 2.09231 2.10257 2.08593 2.09468 1.84256 1.91290 1.91332 1.95000 1.94934 1.89509 2.17451 1.98992 2.11876 2.11029 2.13798 2.03492 -0.00092 3.14139 -0.00048 3.14092 -3.13966 0.00156 3.13608 -1.04443 1.03397 0.00256 -3.13982 -3.13968 0.00113 -3.13969 -0.00264 0.00260 3.13965 3.13952 -0.00170 -0.00274 3.13922 3.14097 -0.00092 0.00010 3.14139 3.13862 0.00134 -0.00314 -3.14042 0.00019 -3.14120 -3.14123 0.00056 3.14130 -0.00026 -0.00046 3.14117 3.14153 0.00015 -0.00026 3.14155 -3.14013 0.00139 0.00107 -3.14059 -0.00082 3.14094 3.14109 -0.00034 0.00006 3.14148 -3.14157 -0.00015 0.00024 -3.14152 -3.14129 0.00014 -0.00016 -3.14140 3.14121 -0.00003 0.00026 3.14150 -3.14116 0.00008 -3.13986 0.00133 1.06511 -2.07689 -1.06150 2.07969 3.14134 -0.00047 0.00018 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000292 0.000064 0.007541 0.001591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.452081e-06 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 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 6 6 6 8 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 18 18 19 19 5 8 9 17 7 5 7 9 10 7 8 11 13 12 14 20 15 21 14 22 16 23 24 16 25 26 18 27 28 19 29 30 31 1.4053 1.4037 1.3862 1.4779 1.2713 1.4284 1.49 1.4428 1.4108 1.4944 1.4159 1.4203 1.4114 1.4156 1.4029 1.0925 1.4047 1.0949 1.4135 1.0922 1.4069 1.0938 1.095 1.4222 1.0947 1.0953 1.5136 1.11 1.11 1.3542 1.0973 1.0945 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 9 5 5 7 1 1 4 7 7 8 3 3 4 1 1 6 2 2 4 5 5 14 6 6 15 9 9 14 8 8 16 10 10 12 11 11 16 13 13 15 2 2 2 18 18 27 17 17 19 18 18 30 1 2 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 8 17 7 9 9 4 10 10 8 11 11 4 6 6 6 13 13 4 12 12 14 20 20 15 21 21 14 22 22 16 23 23 12 24 24 16 25 25 15 26 26 18 27 28 27 28 28 19 29 29 30 31 31 119.4085 118.8385 119.9488 116.3322 123.719 122.7111 113.9743 123.3146 121.653 120.2844 118.0625 124.9668 120.2186 114.8145 121.464 116.3707 122.1653 116.3485 122.83 120.8214 118.4558 119.0713 122.4729 120.7458 117.1964 122.0578 120.1156 120.657 119.2274 118.6498 119.3205 122.0297 120.9604 119.6962 119.3435 119.9058 120.2122 119.882 120.4707 119.5092 120.0201 105.5627 109.612 109.6309 111.7258 111.6843 108.5783 124.5781 114.0309 121.391 120.9066 122.4719 116.6215 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 8 8 5 5 17 17 9 9 9 7 7 9 9 5 5 9 9 5 5 7 7 1 1 4 4 8 8 11 11 7 7 11 11 7 7 8 8 1 1 6 6 2 2 4 4 5 5 20 20 6 6 21 21 9 9 22 22 8 8 23 23 11 11 25 25 2 2 27 27 28 28 17 17 29 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 5 5 8 8 9 9 17 17 17 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 4 10 6 13 4 12 18 27 28 1 10 1 10 3 6 3 6 2 12 2 12 14 20 14 20 3 4 3 4 1 13 1 13 15 21 15 21 16 23 16 23 14 22 14 22 12 24 12 24 16 25 16 25 10 24 10 24 15 26 15 26 13 26 13 26 19 29 19 29 19 29 30 31 30 -0.087 179.9207 0.011 180.022 -179.9128 0.0662 179.6818 -59.8438 59.2466 0.077 -179.9314 -179.9462 0.0454 -180.1249 0.0053 -0.0999 180.0303 179.8973 -0.0822 -0.127 179.8936 180.0091 -0.0222 0.0168 179.9856 180.0458 -0.0777 0.0651 -180.0584 0.0725 -179.9391 -179.9464 0.042 179.9466 -0.037 -0.0347 179.9817 179.9688 -0.0102 -0.0202 180.0008 -179.9199 0.075 0.0582 -179.9469 -0.0446 179.9561 179.9879 -0.0115 0.0066 179.9996 -180.0106 -0.0176 0.0077 -179.9929 -179.9873 0.0121 -0.0095 -179.9855 179.9689 -0.0071 0.0162 179.992 -179.9768 -0.001 -179.9217 0.0516 60.9976 -119.0291 -60.8407 119.1326 179.981 -0.031 0.0095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,18,15,16,14,11,13,12,10,17,6,8,9,5,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;;s3s4s6;s1s6;s2s4;s5;s6;s9;s8;s10s12;s11;s13s15;s2;s17;s18;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.769681 0.000000 4.141372 2.519048 0.000000 2.449854 2.321349 2.379009 0.000000 1.386494 3.596011 3.633919 1.404410 0.000000 2.453531 4.220203 2.368744 2.476490 2.807498 0.000000 2.928557 2.743854 1.212926 1.474447 2.513265 1.487635 0.000000 1.394242 4.985787 3.622348 2.803949 2.385089 1.399479 2.515784 0.000000 3.703982 1.354219 2.920703 1.423055 2.401856 3.817523 2.535455 4.222726 0.000000 2.333838 4.163868 4.847301 2.473507 1.402079 4.205343 3.820263 3.620879 2.813304 0.000000 3.707951 5.184874 2.865146 3.792542 4.212579 1.407448 2.519655 2.403774 5.037612 5.607226 0.000000 4.162156 2.450663 4.323801 2.467776 2.779513 4.940242 3.826211 5.034961 1.406221 2.435014 6.255257 0.000000 2.348926 6.381640 4.829156 4.204872 3.625920 2.464278 3.823596 1.404462 5.619725 4.679015 2.822337 6.365221 0.000000 3.616473 3.694169 5.097031 2.832748 2.396031 5.075946 4.307116 4.777644 2.419541 1.394751 6.473561 1.397169 5.956968 0.000000 4.155908 6.517895 4.254979 4.902822 5.012482 2.428925 3.796050 2.764263 6.240440 6.340954 1.392414 7.360141 2.432743 7.384325 0.000000 3.625748 7.024241 5.060409 5.064448 4.775223 2.814187 4.301770 2.393075 6.480338 5.950953 2.428038 7.403918 1.392064 7.161355 1.406098 0.000000 6.105159 1.469995 3.845156 3.694274 4.835130 5.688948 4.208905 6.431219 2.435117 5.107162 6.614034 2.882035 7.832164 4.277771 7.964373 8.494226 0.000000 7.049676 2.309486 3.924181 4.602657 5.905309 6.132995 4.669094 7.116019 3.603294 6.399143 6.787688 4.322202 8.476195 5.703862 8.178743 8.926800 1.497465 0.000000 8.358756 3.595272 5.198744 5.909037 7.182167 7.448627 5.992247 8.445222 4.830490 7.578545 8.048755 5.358818 9.803872 6.755985 9.441127 10.232113 2.486815 1.329230 0.000000 2.525250 5.249040 5.777774 3.445841 2.162353 4.789905 4.675541 3.918229 3.899411 1.086298 6.146241 3.427613 4.707971 2.174676 6.681149 6.068272 6.176634 7.483687 8.654234 0.000000 4.600812 5.065840 2.562277 4.158365 4.870448 2.156210 2.712954 3.392826 5.207905 6.269494 1.095050 6.535346 3.917324 6.965958 2.171947 3.428277 6.405663 6.340212 7.531691 6.928109 0.000000 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10.344789 11.686429 6.895385 4.363987 9.593521 2.526676 9.082225 2.515593 0.000000 6.429684 2.125445 4.679629 4.110834 5.095682 6.302217 4.862172 6.928616 2.763713 5.148664 7.306370 2.823487 8.330133 4.167436 8.639207 9.088965 1.109957 2.183326 2.905848 6.179354 7.138042 2.302238 8.911114 4.670778 9.453688 10.171891 0.000000 6.424275 2.125694 4.683670 4.107662 5.090063 6.301666 4.862283 6.925438 2.759883 5.140984 7.307832 2.816406 8.326739 4.159227 8.639790 9.087334 1.109970 2.182818 2.904264 6.171128 7.141616 2.295056 8.906319 4.661967 9.455387 10.170021 1.802520 0.000000 7.008980 2.394417 3.517684 4.567630 5.960066 5.837271 4.417640 6.945916 3.779317 6.620356 6.344554 4.732497 8.262185 6.086880 7.746870 8.603214 2.201818 1.097326 2.141469 7.710142 5.773642 4.662534 9.111791 6.891959 8.304337 9.681018 2.948548 2.948664 0.000000 9.355354 4.507099 6.000649 6.873064 8.195793 8.322637 6.888615 9.399962 5.829442 8.625805 8.808314 6.400154 10.735124 7.813574 10.205596 11.089799 3.532473 2.134059 1.094485 9.711504 8.173375 5.936715 11.558874 8.399502 10.709973 12.165554 3.929258 3.927784 2.487908 0.000000 9.023714 4.202890 6.393016 6.574282 7.722319 8.484874 6.991748 9.346495 5.283823 7.852131 9.240365 5.447475 10.743282 6.817288 10.640053 11.323028 2.820746 2.152820 1.097643 8.894216 8.800096 4.734942 11.435123 7.207182 11.299528 12.417789 2.930174 2.928116 3.129740 1.865304 0.000000 0.7104774 0.2292511 0.1735196 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8399 LenP2D= 27527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.63D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -841.139913186832 -841.103143282049 0.036769904783 -841.341268395080 -0.238125113031 -841.389041072985 -0.047772677905 -841.439103808788 -0.050062735803 -841.445507669273 -0.006403860485 -841.446349027570 -0.000841358296 -841.446409781165 -0.000060753595 -841.446419831071 -0.000010049906 -841.446354952749 0.000064878323 -841.446355049070 -0.000000096321 -841.446355253415 -0.000000204345 -841.446355441483 -0.000000188068 -841.446355465752 -0.000000024269 -841.446355467771 -0.000000002020 -841.446355467838 -0.000000000067 -841.446355467849 -0.000000000011 -841.446355468 17 8.383807574094e+02 -4.602907870537e+03 1.602942134149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.61363618e-01 9.37535731e-01 -6.41236699e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.004319723 0.000605578 0.000326255 0.013689060 -0.006914733 -0.000749926 0.030173974 -0.077409670 0.001274083 0.001036893 0.003838922 -0.000245513 -0.003442767 0.011267628 -0.000289876 0.004038786 -0.002606259 -0.000176337 -0.034185842 0.061348757 -0.000225981 -0.009166167 0.013180018 0.000082984 -0.005537328 0.006621658 0.000114809 0.002506581 0.003280716 -0.000330013 0.003498761 -0.009403532 0.000146131 0.006289252 -0.006473838 -0.000200029 0.000268539 0.000341635 -0.000023725 0.000364296 0.013560226 -0.000659917 -0.004103076 -0.010027483 0.000805131 -0.013234888 0.001827963 0.000972639 -0.010440911 0.000010864 0.000809915 -0.013289483 0.003302953 0.000864727 0.019170184 -0.016381607 -0.000699022 -0.003374075 0.002353142 0.000147613 0.001511923 0.000804592 -0.000152392 0.006231901 -0.000212575 -0.000469825 -0.000382608 0.003791915 -0.000151294 0.001004344 0.001436133 -0.000155550 -0.002402765 -0.003587264 0.000355742 -0.002891059 0.000329531 0.000204567 0.004378630 0.001996004 -0.000897442 0.004454794 0.002044060 0.000009095 0.002565148 0.000079188 -0.000197659 -0.002290829 -0.010238020 0.000654183 0.007878454 0.011233497 -0.001143372 0.077409670 0.012562167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -841.459309565853 -841.459323408619 -0.000013842766 -841.459313336822 0.000010071797 -841.459328329044 -0.000014992222 -841.459328970974 -0.000000641931 -841.459329000373 -0.000000029399 -841.459329006845 -0.000000006472 -841.459329007156 -0.000000000310 -841.459329007182 -0.000000000026 -841.459329007215 -0.000000000033 -841.459329007 10 8.373758449099e+02 -4.559924878217e+03 1.582023032762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 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 -18.833286 -18.802220 -18.735087 -9.991427 -9.987100 -9.985786 -9.985010 -9.967465 -9.933616 -9.929463 -9.924963 -9.924670 -9.920846 -9.918133 -9.916281 -9.915878 -9.915542 -9.913140 -9.899686 -1.019476 -0.984583 -0.930762 -0.801332 -0.789171 -0.731674 -0.720331 -0.708599 -0.692621 -0.674557 -0.636474 -0.602611 -0.598884 -0.551842 -0.542924 -0.521855 -0.516847 -0.505208 -0.468373 -0.452604 -0.448448 -0.434936 -0.431613 -0.427870 -0.413717 -0.408635 -0.397853 -0.391706 -0.372808 -0.365918 -0.355844 -0.355245 -0.351069 -0.345848 -0.337097 -0.328461 -0.317792 -0.314152 -0.301367 -0.290945 -0.289376 -0.246649 -0.237291 -0.233304 -0.217914 -0.201347 -0.188789 -0.095969 -0.058291 -0.044086 -0.034813 -0.030491 0.011056 0.031948 0.056416 0.083834 0.087069 0.092455 0.105138 0.124904 0.126829 0.128297 0.131580 0.132374 0.137147 0.149896 0.155214 0.166711 0.170412 0.182737 0.186108 0.193877 0.195789 0.200858 0.210246 0.218184 0.238827 0.240969 0.244475 0.249786 0.253731 0.265562 0.266642 0.277127 0.279097 0.286403 0.290640 0.298213 0.302689 0.305924 0.322836 0.325352 0.326513 0.330606 0.345416 0.350419 0.352865 0.354282 0.359352 0.363176 0.366381 0.370338 0.376436 0.382439 0.383106 0.397094 0.397648 0.403714 0.408989 0.414790 0.417526 0.427253 0.441851 0.457691 0.461938 0.476808 0.488578 0.499133 0.499721 0.514945 0.534781 0.538427 0.547370 0.566557 0.572623 0.594066 0.598600 0.613864 0.617899 0.626566 0.637355 0.668886 0.679662 0.694210 0.708858 0.765773 0.768935 0.794735 0.819303 0.824374 0.843081 0.857289 0.863793 0.886076 0.889560 0.924551 0.932949 0.937233 0.951849 0.960252 0.983855 0.993075 1.000866 1.018821 1.057646 1.073849 1.078080 1.091814 1.118027 1.133779 1.149529 1.159939 1.175685 1.188379 1.194967 1.209559 1.233762 1.274485 1.293126 1.340243 1.368559 1.457490 1.483815 1.706607 1.764675 1.830137 22.239500 22.399621 22.423839 22.502535 22.537717 22.554491 22.558389 22.580637 22.616552 22.645893 22.666965 22.682269 22.690378 22.716682 22.770217 22.774359 41.527916 41.561129 41.580246 29.114806 29.115163 29.117098 15.954768 15.955615 15.954207 15.955136 15.958390 15.952239 15.955528 15.951730 15.956084 15.954105 15.953882 15.953674 15.954525 15.955436 15.956082 15.956938 2.551515 2.523572 2.608079 1.567714 1.621818 1.606432 1.688413 1.729796 1.658485 1.771478 1.643636 1.633760 1.673212 1.596713 1.734713 1.452013 1.384700 1.455770 1.692835 1.423084 1.515343 1.347574 1.136691 1.335086 1.360876 1.137967 1.387288 1.341602 1.478795 1.575280 1.266798 1.455733 2.353592 1.324331 1.581252 1.588488 1.309283 1.370557 1.975899 2.100154 1.482502 1.224636 1.305512 1.156971 1.777048 1.703153 2.452369 1.808582 1.488338 1.508415 1.472995 1.628195 1.753261 2.197605 2.171499 1.328171 1.842104 1.332330 1.392539 1.176304 1.222863 1.314401 2.173347 1.295060 1.401363 1.575965 1.461195 1.540209 1.998750 1.953731 1.649821 1.358499 1.739589 1.328418 1.479832 1.410789 1.581641 1.193745 1.137556 1.271825 1.285418 1.167712 1.849932 1.537739 1.217876 1.874757 1.657952 1.295417 1.603367 1.313744 1.317195 1.675938 2.031596 1.779906 1.770807 1.869781 1.424966 1.979810 1.650782 1.418860 1.410041 1.839228 1.858192 1.746966 1.534774 2.312719 1.893129 1.396147 1.997051 2.051124 1.523045 1.870550 2.565875 2.286768 1.509541 1.471468 2.306859 2.287558 1.538156 2.253580 2.385091 2.410426 2.638929 1.536363 2.130590 2.161121 3.273282 2.689961 2.142946 2.586572 2.087628 2.858536 3.036678 2.519693 2.514939 2.692754 2.519644 2.568532 2.787535 2.521015 2.288347 2.440710 2.650644 2.879077 2.910005 2.946612 2.822790 2.891614 2.878716 2.824858 2.801546 2.898400 2.828587 2.884685 2.847578 2.556285 2.959389 2.775819 2.851869 2.756381 2.817949 2.698998 2.661584 2.950310 2.760584 2.690019 3.055908 2.950675 2.741353 2.917421 2.977260 2.947637 3.085206 5.209763 5.410754 5.411109 57.411168 57.398502 57.407239 57.409214 57.404335 57.402081 57.399514 57.405267 57.406396 57.396692 57.399859 57.396093 57.398318 57.391427 57.380479 57.386867 105.842844 105.841408 105.843371 8.373758449099D+02 PT1298.400S 2017-10-10T22:32:06.000+02:00 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 27 28 29 30 31 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.262868 -0.230616 -0.177926 -0.028497 0.221959 0.181262 0.102559 0.170044 0.278614 -0.408294 -0.369874 -0.418115 -0.363185 -0.194981 -0.253257 -0.211249 -0.323765 -0.105302 -0.568241 0.269393 0.277007 0.255531 0.268804 0.233022 0.237320 0.236936 0.227738 0.227764 0.282864 0.228276 0.217078 0.00000 -9.98579 -9.98501 -9.96746 -9.93362 -9.92946 -9.92496 -9.92467 -9.92085 -9.91813 -9.91628 -9.91588 -9.91554 -9.91314 -9.89969 -1.01948 -0.98458 -0.93076 -0.80133 -0.78917 -0.73167 -0.72033 -0.70860 -0.69262 -0.67456 -0.63647 -0.60261 -0.59888 -0.55184 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13229 0.85936 0.94538 0.90744 1.02613 1.15856 1.26255 0.19995 0.32907 0.45326 1.13236 0.85926 0.95015 0.90998 1.00715 1.12997 1.28692 0.18228 0.31991 0.45755 1.13254 0.85914 0.97639 0.86622 1.29977 1.08611 0.97675 0.40966 0.25378 0.35763 1.17424 0.81381 0.74011 0.49892 0.89638 0.90032 0.83993 -0.05673 -0.11603 0.26454 1.17445 0.81373 0.77347 0.35848 0.74397 0.97407 0.81169 0.03125 -0.08731 0.19661 1.17430 0.81383 0.74945 0.45269 0.91598 0.90807 0.80622 -0.10576 -0.13965 0.25248 1.17452 0.81373 0.78031 0.33746 0.91115 0.87377 0.71742 0.05313 0.07104 0.17928 1.17442 0.81375 0.77376 0.34030 0.91061 0.81101 0.81845 -0.08236 0.06679 0.19458 1.17445 0.81380 0.77464 0.34258 0.90234 0.83042 0.79611 -0.10247 0.02109 0.18347 1.17429 0.81411 0.74584 0.54742 0.92382 0.91883 0.80433 0.06774 0.15087 0.24702 1.17439 0.81400 0.75518 0.56927 0.92580 0.94963 0.73148 0.04418 0.18285 0.21268 1.17427 0.81412 0.74283 0.54527 0.93826 0.89645 0.81640 0.16449 0.02203 0.28883 1.17433 0.81408 0.74970 0.54142 0.90111 0.94877 0.78339 0.06995 0.12404 0.24300 1.17442 0.81409 0.75591 0.54996 0.92295 0.93887 0.73851 -0.01135 0.09300 0.23285 1.17439 0.81414 0.75260 0.53899 0.92271 0.92584 0.76309 0.03962 0.07320 0.24626 1.17444 0.81413 0.75802 0.54201 0.94378 0.91099 0.74081 0.13958 -0.05071 0.23848 1.17440 0.81414 0.74974 0.64347 0.68510 0.94284 0.96863 0.03918 0.11857 0.18168 1.17449 0.81410 0.76492 0.46586 0.95564 0.87888 0.74020 0.04475 0.04444 0.22909 1.17443 0.81433 0.75229 0.57855 0.92508 0.93591 0.75559 0.10973 0.22296 0.28262 0.51072 0.22297 0.50889 0.20953 0.51619 0.23160 0.51091 0.22730 0.51513 0.25120 0.51505 0.24982 0.51506 0.24969 0.51063 0.26172 0.51064 0.26203 0.50739 0.22038 0.51182 0.26241 0.51281 0.27588 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 27 28 29 30 31 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.274004 -0.235519 -0.217989 0.044509 0.209602 0.172397 0.088199 0.178704 0.263563 -0.394256 -0.359478 -0.402955 -0.349804 -0.209213 -0.250845 -0.211525 -0.317749 -0.112370 -0.551486 0.266309 0.281577 0.252208 0.261790 0.233668 0.235132 0.235249 0.227653 0.227332 0.272222 0.225773 0.211308 0.00000 2.52192568e-01 1.12357133e+00 -6.97340628e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6410 2.8558 -0.1772 2.9323 -79.2959 -104.4300 -115.0146 5.9618 -3.1890 -1.3358 20.2842 -4.8498 -15.4344 5.9618 -3.1890 -1.3358 5.3510 41.2732 37.3828 4.4594 -2.7523 9.7421 5.8258 9.0499 10.7519 0.0507 -5045.2298 -1817.9709 -178.7351 202.1187 119.4751 200.8056 7.9841 240.9117 30.1667 -1186.0631 -1124.0874 -405.1088 -2.0010 58.7125 72.3276 0 -841.459329 6.251E-9 8.061E-5 15.0808385,-3.6057307,-11.4751079,4.4324436,-2.3709365,-0.993109 C01 [X(C16H12O3)] 0.2521926 1.1235713 -0.0697341 @ 0.000079547 -0.000119299 0.000016086 0.000266901 0.000131970 -0.000033116 0.000037618 0.000078386 0.000090176 0.000025341 -0.000287642 0.000091757 -0.000109185 0.000154542 -0.000003460 0.000031307 -0.000067363 0.000085113 0.000025134 -0.000093527 -0.000262563 0.000011437 0.000002384 -0.000000842 0.000035967 0.000038553 -0.000005431 -0.000093055 0.000140428 -0.000003966 -0.000066856 -0.000022506 0.000017355 0.000136711 -0.000152489 -0.000008497 -0.000094702 0.000206205 -0.000004039 0.000045247 0.000055453 -0.000002353 -0.000006025 -0.000030919 -0.000000893 -0.000072854 -0.000019552 0.000010895 -0.000274846 -0.000000141 0.000039721 -0.000010538 -0.000000136 -0.000001666 -0.000068498 0.000081787 0.000001076 0.000042120 0.000001523 -0.000002001 -0.000006562 0.000000395 -0.000000492 0.000045295 -0.000042539 -0.000004710 -0.000018967 -0.000032391 0.000006530 0.000006793 0.000032159 -0.000000608 -0.000002784 -0.000016998 0.000002774 -0.000022892 -0.000010663 0.000007349 -0.000021291 0.000018576 -0.000045600 -0.000002235 0.000024905 0.000032170 -0.000045455 0.000011317 -0.000005950 0.000063227 -0.000019217 -0.000010257 0.000064102 -0.000063198 -0.000004557 240.16939999999988 AuxInfo=1/0/N:19,18,15,16,14,11,13,12,10,17,6,8,9,5,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;;s3s4s6;s1s6;s2s4;s5;s6;s9;s8;s10s12;s11;s13s15;s2;s17;s18;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000185228 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:19,18,15,16,14,11,13,12,10,17,6,8,9,5,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;;s3s4s6;s1s6;s2s4;s5;s6;s9;s8;s10s12;s11;s13s15;s2;s17;s18;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18360.inp" -scrdir="/scratch/" chk=000185228-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 000185228 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 16 16 16 12 12 12 12 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 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 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 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 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| 0.000366 0.000091 0.023707 0.006923 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.644737e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1299.0666596755 214 504 214 66 66 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 31 31 31 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 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,18,15,16,14,11,13,12,10,17,6,8,9,5,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;;s3s4s6;s1s6;s2s4;s5;s6;s9;s8;s10s12;s11;s13s15;s2;s17;s18;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.887515 0.000000 4.203865 2.695766 0.000000 2.486896 2.403848 2.451035 0.000000 1.405257 3.688823 3.713628 1.428425 0.000000 2.459620 4.367803 2.400353 2.514423 2.832785 0.000000 2.933703 2.885154 1.271295 1.490024 2.526987 1.494379 0.000000 1.403680 5.144876 3.685907 2.866511 2.425328 1.415870 2.541365 0.000000 3.758231 1.386224 3.023655 1.442760 2.439315 3.879525 2.586207 4.304079 0.000000 2.361416 4.231040 4.941356 2.498898 1.410816 4.238831 3.845361 3.664235 2.845555 0.000000 3.733574 5.329943 2.853361 3.833255 4.251768 1.420339 2.528099 2.431903 5.100190 5.655144 0.000000 4.204044 2.460376 4.434181 2.485660 2.802437 4.994016 3.872813 5.102358 1.415635 2.450778 6.315058 0.000000 2.392135 6.545486 4.874177 4.276186 3.687192 2.474758 3.846613 1.411395 5.710666 4.750036 2.836029 6.448181 0.000000 3.655340 3.738125 5.212877 2.864098 2.417592 5.127606 4.353135 4.838176 2.451492 1.402922 6.536042 1.413457 6.039062 0.000000 4.207622 6.681216 4.257435 4.969168 5.078134 2.455720 3.821347 2.804862 6.326146 6.416353 1.404712 7.443274 2.455916 7.471578 0.000000 3.681375 7.199482 5.091705 5.143566 4.847956 2.839942 4.334315 2.423968 6.579159 6.033577 2.447048 7.496949 1.406928 7.255428 1.422220 0.000000 6.203928 1.477933 4.056502 3.768255 4.905524 5.845678 4.362206 6.583956 2.466232 5.139014 6.783179 2.868506 7.991467 4.281907 8.146877 8.675955 0.000000 7.257949 2.382385 4.256991 4.771097 6.069321 6.429647 4.950179 7.398784 3.695680 6.502594 7.109735 4.346525 8.768773 5.754300 8.512813 9.253529 1.513638 0.000000 8.578054 3.690580 5.567696 6.093193 7.353084 7.778660 6.302515 8.751290 4.938244 7.676404 8.419267 5.385147 10.122854 6.795308 9.823934 10.596923 2.539964 1.354167 0.000000 2.534132 5.322609 5.863015 3.471113 2.163771 4.807068 4.690749 3.937245 3.937629 1.092528 6.180155 3.454446 4.759842 2.192638 6.741725 6.133263 6.212879 7.591332 8.752483 0.000000 4.607015 5.170385 2.494230 4.161261 4.881006 2.153528 2.693034 3.410951 5.231501 6.288453 1.094898 6.560455 3.930422 6.997189 2.191962 3.454229 6.550731 6.647584 7.900948 6.937801 0.000000 5.295191 2.733388 5.134733 3.478478 3.894492 5.990576 4.766449 6.179404 2.184888 3.430748 7.265008 1.092214 7.534786 2.167579 8.446255 8.560736 2.533873 4.040716 4.866178 4.349343 7.414552 0.000000 2.588414 7.237073 5.823669 4.871321 3.991766 3.453457 4.708895 2.168046 6.255414 4.788365 3.929503 6.792431 1.093806 6.162441 3.459825 2.192761 8.638698 9.536382 10.884978 4.546758 5.023578 7.883588 0.000000 4.525736 4.626065 6.291642 3.959030 3.413873 6.187593 5.448066 5.796070 3.438813 2.165439 7.602428 2.171094 6.915449 1.094956 8.491818 8.188761 4.918070 6.428228 7.339406 2.532115 8.087389 2.483339 6.916476 0.000000 5.302123 7.487211 4.920545 5.951613 6.151325 3.447605 4.699111 3.899533 7.261008 7.501824 2.172354 8.436519 3.444024 8.530554 1.094684 2.184575 8.927529 9.151207 10.424038 7.836251 2.536770 9.412759 4.364551 9.562213 0.000000 4.557273 8.293235 6.164974 6.207936 5.813349 3.935244 5.429612 3.418313 7.648063 6.916930 3.438547 8.519783 2.167309 8.193511 2.186574 1.095303 9.769178 10.344788 11.686429 6.895384 4.363986 9.593521 2.526675 9.082225 2.515593 0.000000 6.429684 2.125444 4.679629 4.110834 5.095681 6.302217 4.862171 6.928616 2.763713 5.148664 7.306369 2.823487 8.330133 4.167435 8.639207 9.088965 1.109956 2.183326 2.905848 6.179354 7.138042 2.302237 8.911114 4.670777 9.453688 10.171891 0.000000 6.424275 2.125694 4.683670 4.107662 5.090062 6.301665 4.862283 6.925437 2.759883 5.140985 7.307832 2.816406 8.326738 4.159226 8.639789 9.087334 1.109969 2.182817 2.904264 6.171128 7.141615 2.295056 8.906319 4.661967 9.455387 10.170020 1.802520 0.000000 7.008981 2.394418 3.517684 4.567630 5.960067 5.837272 4.417641 6.945916 3.779318 6.620357 6.344554 4.732498 8.262186 6.086880 7.746870 8.603214 2.201818 1.097325 2.141469 7.710142 5.773642 4.662535 9.111792 6.891959 8.304337 9.681017 2.948548 2.948663 0.000000 9.355354 4.507099 6.000649 6.873063 8.195792 8.322637 6.888615 9.399962 5.829443 8.625806 8.808313 6.400154 10.735124 7.813573 10.205596 11.089799 3.532473 2.134059 1.094485 9.711503 8.173375 5.936715 11.558874 8.399502 10.709972 12.165554 3.929258 3.927784 2.487907 0.000000 9.023714 4.202890 6.393016 6.574282 7.722319 8.484874 6.991748 9.346495 5.283823 7.852131 9.240364 5.447475 10.743282 6.817288 10.640053 11.323029 2.820746 2.152820 1.097643 8.894216 8.800096 4.734942 11.435124 7.207182 11.299528 12.417789 2.930174 2.928116 3.129740 1.865303 0.000000 C16H12O3 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 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,18,15,16,14,11,13,12,10,17,6,8,9,5,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:31OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;;s3s4s6;s1s6;s2s4;s5;s6;s9;s8;s10s12;s11;s13s15;s2;s17;s18;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7104774 0.2292511 0.1735196 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= 9591 NPrTT= 49890 LenC2= 8399 LenP2D= 27527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.63D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -841.161203911932 -840.589675408264 0.571528503668 -841.132817218148 -0.543141809884 -841.404510502642 -0.271693284494 -841.435675628329 -0.031165125687 -841.457973291884 -0.022297663554 -841.459073391344 -0.001100099460 -841.459251150884 -0.000177759540 -841.459281393231 -0.000030242347 -841.459285028357 -0.000003635126 -841.459302369345 -0.000017340988 -841.459294359856 0.000008009489 -841.459303273662 -0.000008913806 -841.459303500630 -0.000000226968 -841.459303568475 -0.000000067845 -841.459303585091 -0.000000016617 -841.459303585282 -0.000000000190 -841.459303585311 -0.000000000030 -841.459303585328 -0.000000000017 -841.459303585 19 8.373760069118e+02 -4.559925321237e+03 1.582023351064e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604927. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.02D-14 1.04D-09 XBig12= 6.77D+02 1.43D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.02D-14 1.04D-09 XBig12= 1.64D+02 2.16D+00. 93 vectors produced by pass 2 Test12= 1.02D-14 1.04D-09 XBig12= 1.01D+00 9.81D-02. 93 vectors produced by pass 3 Test12= 1.02D-14 1.04D-09 XBig12= 3.61D-04 2.17D-03. 76 vectors produced by pass 4 Test12= 1.02D-14 1.04D-09 XBig12= 9.08D-08 2.50D-05. 14 vectors produced by pass 5 Test12= 1.02D-14 1.04D-09 XBig12= 1.19D-11 3.14D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.04D-09 XBig12= 2.98D-15 6.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 464 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.223 -10.497 211.648 -0.115 -0.069 73.224 521.279 21.737 472.329 -0.460 -0.467 110.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2081.500S 2017-10-10T22:41:06.000+02:00 -18.83328 -18.80222 -18.73508 -9.99143 -9.98710 -9.98578 -9.98501 -9.96747 -9.93362 -9.92945 -9.92496 -9.92467 -9.92084 -9.91813 -9.91628 -9.91587 -9.91554 -9.91314 -9.89969 -1.01947 -0.98458 -0.93076 -0.80133 -0.78916 -0.73167 -0.72033 -0.70860 -0.69262 -0.67456 -0.63647 -0.60261 -0.59888 -0.55184 -0.54292 -0.52185 -0.51684 -0.50521 -0.46837 -0.45260 -0.44844 -0.43493 -0.43161 -0.42787 -0.41371 -0.40863 -0.39785 -0.39171 -0.37281 -0.36592 -0.35584 -0.35524 -0.35106 -0.34585 -0.33709 -0.32846 -0.31779 -0.31415 -0.30136 -0.29094 -0.28937 -0.24665 -0.23729 -0.23330 -0.21791 -0.20135 -0.18879 -0.09596 -0.05829 -0.04408 -0.03481 -0.03049 0.01106 0.03196 0.05643 0.08384 0.08707 0.09246 0.10515 0.12490 0.12683 0.12830 0.13158 0.13238 0.13715 0.14990 0.15522 0.16672 0.17041 0.18274 0.18611 0.19389 0.19580 0.20089 0.21026 0.21819 0.23886 0.24104 0.24448 0.24982 0.25376 0.26559 0.26665 0.27715 0.27911 0.28641 0.29065 0.29826 0.30271 0.30595 0.32286 0.32537 0.32653 0.33063 0.34542 0.35043 0.35288 0.35428 0.35936 0.36319 0.36640 0.37034 0.37648 0.38245 0.38313 0.39709 0.39765 0.40374 0.40900 0.41481 0.41752 0.42730 0.44187 0.45771 0.46193 0.47675 0.48860 0.49915 0.49970 0.51499 0.53479 0.53842 0.54737 0.56657 0.57264 0.59407 0.59861 0.61388 0.61792 0.62659 0.63735 0.66889 0.67966 0.69422 0.70888 0.76578 0.76894 0.79478 0.81929 0.82439 0.84302 0.85730 0.86378 0.88608 0.88957 0.92454 0.93295 0.93724 0.95184 0.96026 0.98385 0.99307 1.00087 1.01881 1.05764 1.07385 1.07806 1.09184 1.11804 1.13380 1.14953 1.15994 1.17568 1.18837 1.19498 1.20956 1.23378 1.27448 1.29316 1.34027 1.36857 1.45750 1.48381 1.70664 1.76470 1.83017 22.23951 22.39962 22.42384 22.50254 22.53772 22.55449 22.55839 22.58064 22.61656 22.64590 22.66697 22.68227 22.69038 22.71669 22.77022 22.77436 41.52792 41.56113 41.58026 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 27 28 29 30 31 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.274088 -0.235580 -0.218024 0.044150 0.209757 0.172122 0.088370 0.179069 0.263707 -0.394223 -0.359401 -0.402970 -0.349876 -0.209196 -0.250873 -0.211533 -0.317802 -0.112364 -0.551458 0.266304 0.281544 0.252223 0.261787 0.233660 0.235142 0.235255 0.227679 0.227334 0.272219 0.225762 0.211305 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 15 16 17 18 19 O O O C C C C C C C C C C C C C C C C -0.274088 -0.235580 -0.218024 0.044150 0.209757 0.172122 0.088370 0.179069 0.263707 -0.127919 -0.077857 -0.150747 -0.088089 0.024464 -0.015732 0.023722 0.137212 0.159855 -0.114391 0.00000 -1.44121994e-01 1.14458929e+00 -2.35688476e-03 2.90223106e+02 -1.04965367e+01 2.11647650e+02 -1.15213892e-01 -6.87836978e-02 7.32238644e+01 -84.0266 -6.9234 -2.4735 -1.5282 -0.0007 -0.0006 -0.0004 30.5211 59.4329 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -84.0258 30.4863 59.4247 71.4752 83.4677 118.6459 137.0310 199.7469 215.6264 254.3661 270.1508 286.2743 301.5080 338.9942 372.5665 426.0687 433.5903 491.6694 499.0361 515.5484 521.4262 562.1829 581.1508 604.3743 605.9835 638.8037 665.1318 674.1215 720.9018 768.5615 769.1122 781.8598 815.5914 831.7653 861.9519 881.3945 887.3225 902.7221 935.7584 948.5419 967.9338 972.4928 988.0253 1000.6285 1017.8499 1022.8920 1044.9334 1081.7530 1095.3936 1139.0455 1154.0427 1164.5789 1184.3335 1185.9570 1201.7296 1222.3544 1247.8611 1256.1713 1277.7446 1301.4385 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