Gaussian 09 GINC-KIMIK2132 CBGUSER 000080004 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.0731 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,4,1,2,3/E:(1,2)(3,4)/CRV:6.3,10.1/rA:24OOO1CCCCC3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s2s3s4;s5;s6;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23370.inp" -scrdir="/scratch/" chk=000080004.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000080004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 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 (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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 7 23 8 24 8 5 6 7 8 9 11 12 10 13 14 15 16 17 18 19 20 21 22 1.4229 0.972 1.3582 0.9808 1.2238 1.5544 1.5572 1.5491 1.5387 1.5249 1.0981 1.0968 1.5239 1.0975 1.0978 1.0951 1.0955 1.0934 1.0951 1.0938 1.0933 1.0933 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 5 5 5 6 6 7 4 4 4 9 9 11 4 4 4 10 10 13 1 1 1 4 4 15 2 2 3 5 5 5 17 17 18 6 6 6 20 20 21 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 23 24 6 7 8 7 8 8 9 11 12 11 12 12 10 13 14 13 14 14 4 15 16 15 16 16 3 4 4 17 18 19 18 19 19 20 21 22 21 22 22 107.6855 111.8668 112.2987 108.3059 109.3573 110.992 108.0222 107.7578 115.1338 109.5197 110.0329 107.5102 108.6625 105.5201 115.5699 110.0791 109.6604 108.397 107.8437 104.7133 110.9204 108.5689 107.0626 112.0405 111.3194 106.6998 122.5647 112.0199 125.4142 111.6738 109.7683 111.6369 107.3758 108.571 107.6407 111.7057 111.8709 109.6602 108.6907 107.4054 107.3131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 24 24 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 6 6 7 7 4 4 4 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 15 16 3 4 9 11 12 9 11 12 9 11 12 10 13 14 10 13 14 10 13 14 1 15 16 1 15 16 1 15 16 2 3 2 3 2 3 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 -76.6107 46.9091 161.7563 0.1887 179.8036 -58.08 -179.3402 65.101 178.9973 57.7371 -57.8216 61.8211 -59.4391 -174.9978 -57.041 179.7698 65.077 64.3562 -58.833 -173.5259 -177.7154 59.0954 -55.5975 -178.0969 60.3991 -58.9933 58.1915 -63.3126 177.2951 -59.8973 178.5986 59.2063 60.4009 -119.9973 -177.1044 2.4974 -57.1202 122.4816 64.3333 -176.6992 -57.4245 -173.3211 -54.3537 64.921 -59.5735 59.394 178.6686 -60.4035 61.7 -179.3573 63.6682 -174.2282 -55.2856 176.5141 -61.3824 57.5603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3814 LenP2D= 13696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.86D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00225 0.00288 0.00329 0.00429 0.00436 0.00479 0.02228 0.03242 0.03317 0.04335 0.04352 0.04687 0.04747 0.04924 0.05224 0.05342 0.05414 0.05626 0.05629 0.05787 0.05852 0.08754 0.08928 0.11865 0.12364 0.12507 0.13529 0.14174 0.15668 0.15787 0.15992 0.16000 0.16001 0.16054 0.16134 0.16345 0.17353 0.21897 0.22485 0.23147 0.23556 0.25290 0.26810 0.27480 0.28078 0.28841 0.30024 0.30877 0.33725 0.33919 0.34016 0.34049 0.34172 0.34226 0.34309 0.34316 0.34387 0.34439 0.34492 0.36780 0.43374 0.49302 0.50982 0.52694 0.87375 RFO step: Lambda=-2.18854944D-07. 1 2 0.00106050 0.00000062 0.00000051 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.76821 1.87083 2.65598 1.88015 2.36184 2.96099 2.94362 2.95553 2.90004 2.91665 2.09039 2.09325 2.91793 2.09274 2.08705 2.09836 2.07991 2.08757 2.08831 2.08915 2.09127 2.08836 2.08814 1.91030 1.90161 1.97183 1.87018 1.90035 1.94448 1.88375 1.89156 2.00955 1.88578 1.88399 1.90674 1.90933 1.86284 2.00849 1.89551 1.89549 1.92284 1.91018 1.82189 1.98316 1.94235 1.82420 1.89699 1.91381 1.90105 2.11445 1.94941 2.21927 1.95468 1.92218 1.94812 1.87785 1.88109 1.87671 1.96805 1.95393 1.91883 1.87489 1.87068 1.87301 -1.16720 0.98097 3.03024 -0.04396 3.10811 -1.02857 3.11825 1.10979 3.10642 0.97005 -1.03840 1.06403 -1.07234 -3.08079 -1.05390 3.06504 1.09369 1.05249 -1.11175 -3.08310 3.12718 0.96294 -1.00841 -3.13998 0.97038 -1.10600 0.97820 -1.19463 3.01217 -1.09181 3.01854 0.94216 1.03088 -2.09946 -3.10594 0.04691 -0.99784 2.15500 1.08733 -3.10691 -1.02365 -3.07077 -0.98183 1.10143 -1.03740 1.05154 3.13480 -1.04075 1.07598 -3.12708 1.10901 -3.05745 -0.97732 3.10270 -1.06376 1.01637 0.00000 0.00001 -0.00021 0.00002 0.00020 -0.00004 0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00003 -0.00006 -0.00003 -0.00002 0.00001 0.00004 0.00003 0.00000 -0.00006 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00004 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00018 0.00003 0.00014 -0.00008 0.00004 -0.00006 0.00023 0.00004 0.00004 0.00007 0.00004 0.00010 0.00002 0.00010 0.00006 0.00006 0.00005 0.00006 0.00003 0.00005 0.00005 0.00012 0.00013 0.00005 0.00018 0.00001 0.00000 -0.00008 -0.00018 -0.00009 0.00004 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00008 0.00007 -0.00003 -0.00008 0.00005 0.00001 -0.00010 0.00006 0.00007 0.00009 -0.00002 -0.00007 -0.00002 0.00001 -0.00003 0.00005 -0.00005 0.00005 -0.00007 -0.00006 0.00000 0.00004 0.00004 0.00004 -0.00034 -0.00050 -0.00038 -0.00020 -0.00042 0.00082 0.00081 0.00077 0.00066 0.00065 0.00061 0.00076 0.00075 0.00071 0.00080 0.00090 0.00092 0.00108 0.00118 0.00120 0.00081 0.00091 0.00093 0.00055 0.00061 0.00055 0.00036 0.00042 0.00036 0.00057 0.00063 0.00057 -0.00006 -0.00030 -0.00005 -0.00028 -0.00019 -0.00043 0.00010 0.00016 0.00021 0.00011 0.00017 0.00022 0.00014 0.00020 0.00025 0.00021 0.00018 0.00020 0.00015 0.00012 0.00014 0.00011 0.00008 0.00010 -0.00007 -0.00002 -0.00039 0.00001 0.00013 -0.00016 0.00006 0.00000 0.00007 -0.00003 -0.00006 -0.00004 -0.00002 0.00002 -0.00004 -0.00009 -0.00005 -0.00003 -0.00010 -0.00003 -0.00009 -0.00004 -0.00009 -0.00038 -0.00008 0.00006 0.00006 0.00033 0.00014 -0.00002 -0.00060 -0.00010 0.00011 0.00007 0.00002 -0.00005 -0.00004 -0.00003 0.00008 -0.00005 0.00010 0.00011 -0.00023 -0.00001 -0.00005 -0.00018 0.00018 0.00002 0.00002 -0.00001 0.00009 -0.00009 0.00000 0.00006 -0.00009 0.00004 0.00000 0.00000 -0.00020 -0.00002 0.00005 0.00010 0.00005 0.00003 0.00172 0.00191 0.00181 -0.00099 -0.00030 0.00062 0.00058 0.00054 0.00036 0.00032 0.00028 0.00086 0.00082 0.00078 -0.00087 -0.00104 -0.00079 -0.00064 -0.00082 -0.00056 -0.00131 -0.00148 -0.00123 -0.00022 -0.00028 -0.00043 -0.00042 -0.00049 -0.00063 -0.00011 -0.00017 -0.00032 0.00008 0.00081 0.00034 0.00107 0.00016 0.00089 0.00045 0.00054 0.00052 0.00053 0.00062 0.00060 0.00046 0.00056 0.00053 -0.00021 -0.00023 -0.00017 -0.00004 -0.00006 0.00000 -0.00020 -0.00023 -0.00017 -0.00008 0.00004 -0.00057 0.00004 0.00027 -0.00024 0.00010 -0.00006 0.00030 0.00001 -0.00003 0.00003 0.00002 0.00012 -0.00001 0.00001 0.00001 0.00002 -0.00005 0.00003 -0.00007 0.00001 -0.00003 -0.00027 0.00006 0.00011 0.00024 0.00034 0.00015 -0.00010 -0.00077 -0.00019 0.00014 0.00009 0.00005 -0.00005 -0.00003 0.00000 0.00008 -0.00003 0.00001 0.00017 -0.00026 -0.00009 0.00000 -0.00017 0.00007 0.00009 0.00009 0.00009 0.00007 -0.00016 -0.00002 0.00007 -0.00013 0.00010 -0.00006 0.00005 -0.00027 -0.00007 0.00005 0.00015 0.00009 0.00007 0.00138 0.00142 0.00143 -0.00119 -0.00072 0.00144 0.00140 0.00132 0.00102 0.00097 0.00089 0.00162 0.00158 0.00149 -0.00006 -0.00014 0.00014 0.00043 0.00036 0.00063 -0.00049 -0.00057 -0.00029 0.00033 0.00033 0.00012 -0.00007 -0.00007 -0.00027 0.00046 0.00046 0.00025 0.00002 0.00051 0.00029 0.00079 -0.00003 0.00046 0.00055 0.00070 0.00072 0.00064 0.00079 0.00082 0.00061 0.00076 0.00078 0.00000 -0.00005 0.00003 0.00012 0.00006 0.00014 -0.00009 -0.00015 -0.00007 2.76812 1.87087 2.65540 1.88019 2.36211 2.96075 2.94372 2.95547 2.90034 2.91666 2.09036 2.09328 2.91795 2.09286 2.08703 2.09837 2.07992 2.08759 2.08827 2.08918 2.09120 2.08837 2.08811 1.91003 1.90166 1.97194 1.87042 1.90069 1.94463 1.88364 1.89079 2.00936 1.88593 1.88408 1.90679 1.90928 1.86282 2.00849 1.89558 1.89546 1.92285 1.91035 1.82163 1.98307 1.94236 1.82404 1.89707 1.91390 1.90114 2.11454 1.94948 2.21911 1.95466 1.92225 1.94799 1.87795 1.88103 1.87676 1.96779 1.95386 1.91888 1.87504 1.87077 1.87308 -1.16582 0.98239 3.03167 -0.04515 3.10738 -1.02712 3.11965 1.11111 3.10744 0.97103 -1.03751 1.06565 -1.07076 -3.07930 -1.05396 3.06490 1.09383 1.05292 -1.11140 -3.08247 3.12669 0.96237 -1.00870 -3.13965 0.97071 -1.10588 0.97813 -1.19470 3.01190 -1.09136 3.01900 0.94241 1.03090 -2.09894 -3.10564 0.04770 -0.99788 2.15547 1.08788 -3.10621 -1.02293 -3.07013 -0.98103 1.10225 -1.03679 1.05230 3.13559 -1.04075 1.07592 -3.12706 1.10913 -3.05739 -0.97718 3.10261 -1.06391 1.01630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000032 0.004656 0.001061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.925854e-07 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 7 23 8 24 8 5 6 7 8 9 11 12 10 13 14 15 16 17 18 19 20 21 22 1.4649 0.99 1.4055 0.9949 1.2498 1.5669 1.5577 1.564 1.5346 1.5434 1.1062 1.1077 1.5441 1.1074 1.1044 1.1104 1.1006 1.1047 1.1051 1.1055 1.1067 1.1051 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 7 8 5 5 5 6 6 7 4 4 4 9 9 11 4 4 4 10 10 13 1 1 1 4 4 15 2 2 3 5 5 5 17 17 18 6 6 6 20 20 21 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 23 24 6 7 8 7 8 8 9 11 12 11 12 12 10 13 14 13 14 14 4 15 16 15 16 16 3 4 4 17 18 19 18 19 19 20 21 22 21 22 22 109.4519 108.9541 112.9777 107.1532 108.8822 111.4107 107.9307 108.3787 115.1386 108.0474 107.9449 109.2484 109.3964 106.7331 115.078 108.6045 108.6035 110.1705 109.4454 104.3866 113.6265 111.2886 104.5192 108.6896 109.6531 108.9222 121.1492 111.693 127.1546 111.9947 110.1331 111.619 107.5929 107.7783 107.5275 112.7612 111.9522 109.9408 107.4236 107.1818 107.3155 -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 = -0.0001|-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 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 23 23 23 24 24 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 6 6 7 7 4 4 4 11 11 11 12 12 12 4 4 4 13 13 13 14 14 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 15 16 3 4 9 11 12 9 11 12 9 11 12 10 13 14 10 13 14 10 13 14 1 15 16 1 15 16 1 15 16 2 3 2 3 2 3 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 -66.8754 56.2055 173.62 -2.5189 178.0815 -58.9326 178.6625 63.5865 177.985 55.58 -59.496 60.9645 -61.4405 -176.5165 -60.384 175.6139 62.6639 60.3034 -63.6988 -176.6487 179.1742 55.1721 -57.7778 -179.9074 55.5986 -63.3693 56.0467 -68.4474 172.5847 -62.5563 172.9497 53.9817 59.0653 -120.29 -177.957 2.6876 -57.1721 123.4726 62.2995 -178.0129 -58.651 -175.9421 -56.2546 63.1074 -59.4385 60.2491 179.611 -59.6306 61.6488 -179.1686 63.5416 -175.1789 -55.9964 177.7715 -60.949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.0731 AuxInfo=1/0/N:9,10,5,6,7,8,4,1,2,3/E:(1,2)(3,4)/CRV:6.3,10.1/rA:24OOO1CCCCC3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s2s3s4;s5;s6;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.350101 0.000000 3.520623 2.265335 0.000000 2.449244 2.404033 2.459197 0.000000 3.787433 2.912345 3.498972 1.554427 0.000000 2.946516 3.728529 2.772629 1.557221 2.584200 0.000000 1.422936 2.845608 3.485983 1.549144 2.515704 2.559918 0.000000 2.888516 1.358204 1.223802 1.538689 2.523759 2.505020 2.494275 0.000000 5.039085 3.580027 3.674831 2.599091 1.524941 3.111133 3.918976 3.078347 0.000000 3.657523 4.996742 4.294308 2.606872 3.110249 1.523924 3.151691 3.910477 3.674525 0.000000 4.039352 2.587244 3.868166 2.182358 1.098085 3.527071 2.721609 2.749940 2.130464 4.121361 0.000000 4.066954 3.887793 4.438118 2.187958 1.096766 2.871048 2.729680 3.479053 2.144462 2.824143 1.747339 0.000000 2.610156 3.986970 2.713407 2.191557 3.530644 1.097496 2.793963 2.731767 4.115757 2.140682 4.352501 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0.10304 0.10652 0.11546 -0.19214 0.16203 0.10282 -0.01256 -0.22773 -0.52951 -0.29883 -0.13355 -0.30475 -0.27195 0.09222 0.49489 -0.01375 0.06780 -0.01205 0.00107 0.02825 0.03675 0.06341 0.00519 -0.00114 -0.01169 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13228 0.85953 0.94360 0.89613 1.14588 1.12708 1.19414 0.37153 0.35202 0.39319 1.13227 0.85944 0.94874 0.87275 1.01864 1.25682 1.20647 0.20953 0.49832 0.41021 1.13248 0.85920 0.97448 0.83804 1.29195 1.02710 1.08153 0.42098 0.36809 0.21350 1.17436 0.81390 0.72916 0.51703 0.84217 0.87473 0.87344 -0.01673 -0.05924 -0.03627 1.17425 0.81421 0.72118 0.64995 0.93165 0.85446 0.88945 0.18854 0.05971 0.16585 1.17424 0.81421 0.72026 0.63753 0.85653 0.93396 0.88793 0.04992 0.26194 0.14256 1.17435 0.81413 0.74074 0.64191 0.95727 0.78008 0.87464 0.25988 0.09145 0.12557 1.17460 0.81383 0.80758 0.22007 0.88313 0.72190 0.84672 0.13072 0.18923 0.07582 1.17419 0.81433 0.72397 0.69014 0.92936 0.88367 0.91661 0.23867 0.14934 0.19662 1.17419 0.81432 0.72281 0.69158 0.88335 0.92261 0.92381 0.14158 0.23744 0.22063 0.51555 0.25179 0.51832 0.26849 0.51708 0.25846 0.51601 0.23532 0.52230 0.27345 0.51733 0.22970 0.51674 0.25727 0.51463 0.26639 0.51580 0.25154 0.51861 0.27026 0.51690 0.25283 0.51393 0.25798 0.49903 0.15544 0.47728 0.14196 -1.8815 -0.9529 -1.5030 2.5898 -56.0468 -62.3200 -66.2895 -6.0544 -2.2978 2.5704 5.5053 -0.7679 -4.7374 -6.0544 -2.2978 2.5704 53.3270 0.9472 -7.1190 -5.1008 -7.1447 0.1472 -4.5425 4.8876 7.5926 0.8585 -692.5764 -744.3848 -383.0842 -22.3880 0.6279 -37.2680 23.4501 -10.3457 -2.5627 -256.6315 -207.5375 -182.5641 -0.1648 9.4909 4.5441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:9,10,5,6,7,8,4,1,2,3/E:(1,2)(3,4)/CRV:6.3,10.1/rA:24OOO1CCCCC3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s2s3s4;s5;s6;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.489366 0.000000 3.682145 2.314034 0.000000 2.535415 2.434136 2.496811 0.000000 3.858791 2.910807 3.535656 1.566886 0.000000 3.021101 3.766971 2.811946 1.557697 2.605214 0.000000 1.464872 2.880176 3.545283 1.563999 2.519272 2.578994 0.000000 3.010561 1.405482 1.249834 1.534636 2.523213 2.500686 2.512911 0.000000 5.145408 3.571345 3.703181 2.625258 1.543423 3.154884 3.944871 3.079821 0.000000 3.635286 5.040508 4.354829 2.617172 3.164953 1.544100 3.131141 3.921558 3.786289 0.000000 4.065045 2.558907 3.899528 2.180074 1.106186 3.537989 2.680216 2.746701 2.175197 4.154629 0.000000 4.089450 3.897680 4.466875 2.179825 1.107698 2.855544 2.712803 3.472294 2.178234 2.830389 1.776575 0.000000 2.702562 3.987475 2.676765 2.180256 3.544814 1.107431 2.833277 2.676558 4.135702 2.188585 4.345077 3.861868 0.000000 4.015820 4.022126 2.682887 2.178025 2.854605 1.104417 3.523328 2.697025 2.819749 2.177020 3.846082 3.253103 1.747545 0.000000 2.135410 3.857042 4.493201 2.189085 2.691112 2.877699 1.110405 3.470683 4.168286 2.846338 2.941930 2.410694 3.301011 3.871513 0.000000 2.041001 2.481590 3.848967 2.194403 2.768927 3.524585 1.100642 2.695718 4.209833 4.168020 2.466380 3.099771 3.787787 4.344484 1.799184 0.000000 5.405281 4.332405 3.901391 2.930776 2.208988 2.873756 4.340763 3.524043 1.104694 3.320298 3.108823 2.541308 3.875768 2.294147 4.469911 4.838685 0.000000 6.017768 4.301318 4.740182 3.568678 2.185755 4.167210 4.704207 4.057818 1.105087 4.571160 2.490063 2.518735 5.190080 3.859170 4.783272 4.837109 1.783124 0.000000 5.353318 3.144414 3.172403 2.897729 2.204918 3.514870 4.297393 2.759111 1.105530 4.482368 2.556771 3.109905 4.311766 3.034011 4.765392 4.441434 1.785592 1.783054 0.000000 3.189672 5.268083 4.877771 2.916518 3.559132 2.220620 2.834078 4.301023 4.510824 1.106653 4.375602 3.078756 2.592014 3.118500 2.297248 3.881433 4.228513 5.235523 5.231120 0.000000 4.383344 5.292038 4.860829 2.918691 2.875905 2.209374 3.551640 4.304601 3.324390 1.105112 3.889696 2.290713 3.118644 2.550220 3.105069 4.452661 2.815445 3.902972 4.213393 1.782793 0.000000 4.379089 5.919097 4.873833 3.558481 4.165953 2.183821 4.120483 4.684257 4.549534 1.104997 5.197721 3.860379 2.500962 2.502468 3.871268 5.188745 3.874130 5.338335 5.184469 1.779936 1.780224 0.000000 0.990000 4.201008 3.906378 2.781544 4.166434 2.722366 2.022831 3.433858 5.347827 3.121615 4.596205 4.270595 2.225543 3.752093 2.386919 2.875858 5.406803 6.266736 5.632286 2.625639 4.026876 3.687892 0.000000 4.143056 0.994934 2.379037 3.297278 3.818310 4.466120 3.770902 1.968167 4.246719 5.846920 3.467710 4.847324 4.542845 4.593243 4.796525 3.355561 4.976137 4.962746 3.603001 6.121349 6.151421 6.648007 4.844234 0.000000 1.3129127 1.2276036 0.9095627 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3812 LenP2D= 13647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.96D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -499.870758655986 -499.978281956453 -0.107523300468 -500.078531313048 -0.100249356595 -499.252387621161 0.826143691887 -500.085132948761 -0.832745327600 -500.179360058024 -0.094227109263 -500.180625448382 -0.001265390358 -500.180817239231 -0.000191790849 -500.180849345101 -0.000032105870 -500.180850274430 -0.000000929329 -500.181010162046 -0.000159887616 -500.181010290686 -0.000000128640 -500.181010242133 0.000000048553 -500.181010355346 -0.000000113212 -500.181010358265 -0.000000002919 -500.181010358366 -0.000000000101 -500.181010358383 -0.000000000018 -500.181010358379 0.000000000004 -500.181010358 18 4.983346851280e+02 -2.370061314705e+03 7.715061728391e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 4160749568 MDV= 4126595131 LenX= 4126595131 LenY= 4126578306 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.40235574e-01 -3.74918853e-01 -5.91339921e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020539355 0.019009733 0.004165116 0.010697474 -0.004153695 -0.028494706 0.009896319 -0.003617649 0.040696208 -0.005338090 -0.004043705 -0.002091021 0.003506258 -0.001309010 -0.002376442 0.002864328 -0.003510257 0.000885572 -0.002649760 -0.010293405 -0.008953638 -0.028871012 0.008540929 -0.015459777 -0.002301196 -0.002132135 0.000396707 -0.001437725 0.000357747 -0.001074558 0.005544488 0.002963311 -0.003667257 -0.006158827 0.004797930 -0.001775259 0.006069023 0.003200887 0.003161211 0.003910724 -0.003524618 0.002207653 -0.011707277 -0.005839886 -0.005053179 0.005301641 -0.002704363 -0.000073768 -0.004431195 -0.000601529 0.006183162 -0.001372590 -0.005509672 -0.003677923 0.005489246 -0.002507407 0.004443786 -0.003175750 0.005977869 -0.006305763 -0.003814964 -0.004529437 -0.004668153 -0.004020758 0.001518113 0.004752393 -0.008119788 0.009033950 0.010875764 0.009580075 -0.001123698 0.005903872 0.040696208 0.009226951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -500.188773699867 -500.188806684073 -0.000032984206 -500.188806551363 0.000000132710 -500.188806915909 -0.000000364545 -500.188806970177 -0.000000054268 -500.188806997704 -0.000000027527 -500.188806997999 -0.000000000295 -500.188806998017 -0.000000000018 -500.188806998021 -0.000000000003 -500.188806998 9 4.977652964779e+02 -2.354860482547e+03 7.642442990467e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 4160749568 MDV= 4126595131 LenX= 4126595131 LenY= 4126578306 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= 8256 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 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 -18.808678 -18.765835 -18.762939 -10.033625 -9.948270 -9.933806 -9.907249 -9.901833 -9.895132 -9.890403 -1.015116 -0.934445 -0.930671 -0.760355 -0.684448 -0.661417 -0.604968 -0.575016 -0.563988 -0.496378 -0.467480 -0.435674 -0.428770 -0.416200 -0.402686 -0.389533 -0.369079 -0.362818 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5.195685 57.405409 57.406188 57.404629 57.402292 57.387594 57.385780 57.385047 105.852828 105.850022 105.840816 4.977652964779D+02 PT862.600S 2017-06-12T03:03:05.000+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 O O O C C C C C C C H H H H H H H H H H H H H H -0.415380 -0.413183 -0.207340 0.287449 -0.449249 -0.479075 -0.460000 0.136407 -0.716910 -0.732326 0.232659 0.213193 0.224459 0.248663 0.204252 0.252972 0.225989 0.218982 0.232653 0.211133 0.230270 0.228091 0.345530 0.380762 0.00000 -9.93381 -9.90725 -9.90183 -9.89513 -9.89040 -1.01512 -0.93445 -0.93067 -0.76035 -0.68445 -0.66142 -0.60497 -0.57502 -0.56399 -0.49638 -0.46748 -0.43567 -0.42877 -0.41620 -0.40269 -0.38953 -0.36908 -0.36282 -0.36079 -0.34221 -0.33260 -0.32945 -0.31885 -0.30803 -0.29668 -0.28547 -0.27729 -0.27141 -0.23253 -0.22108 -0.05190 0.02449 0.03849 0.07993 0.09135 0.10078 0.11198 0.12203 0.13115 0.13515 0.13983 0.14502 0.15556 0.15625 0.16647 0.17389 0.18699 0.18966 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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 -18.80868 -18.76583 -18.76294 -10.03363 -9.94827 -9.93381 -9.90725 -9.90183 -9.89513 -9.89040 -1.01512 -0.93445 -0.93067 -0.76035 -0.68445 -0.66142 -0.60497 -0.57502 -0.56399 -0.49638 -0.46748 -0.43567 -0.42877 -0.41620 -0.40269 -0.38953 -0.36908 -0.36282 -0.36079 -0.34221 -0.33260 -0.32945 -0.31885 -0.30803 -0.29668 -0.28547 -0.27729 -0.27141 -0.23253 -0.22108 -0.05190 0.02449 0.03849 0.07993 0.09135 0.10078 0.11198 0.12203 0.13115 0.13515 0.13983 0.14502 0.15556 0.15625 0.16647 0.17389 0.18699 0.18966 0.20307 0.21140 0.21658 0.22829 0.24317 0.25593 0.26230 0.28058 0.30521 0.31204 0.32671 0.33028 0.34287 0.37572 0.37863 0.39987 0.40377 0.40809 0.44941 0.46258 0.48515 0.49065 0.49441 0.54154 0.54941 0.56551 0.58207 0.62783 0.66151 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13236 0.85947 0.94759 0.90604 1.15811 1.10237 1.17511 0.39007 0.36432 0.39025 1.13236 0.85937 0.95183 0.89464 1.00618 1.25699 1.18301 0.22669 0.50812 0.41433 1.13254 0.85915 0.97725 0.85107 1.28245 1.02579 1.06826 0.42286 0.37496 0.22630 1.17438 0.81391 0.72832 0.52282 0.83816 0.86964 0.87262 -0.00431 -0.04066 -0.03729 1.17430 0.81422 0.72096 0.65898 0.92724 0.84492 0.88181 0.17502 0.05376 0.16205 1.17427 0.81422 0.71927 0.65091 0.85198 0.92858 0.88245 0.05715 0.24704 0.13451 1.17443 0.81413 0.73965 0.65728 0.96355 0.74780 0.86589 0.24887 0.08090 0.12765 1.17471 0.81378 0.80873 0.26011 0.87151 0.70627 0.83003 0.12810 0.19496 0.06906 1.17423 0.81436 0.72247 0.70206 0.92379 0.87467 0.91023 0.23767 0.15101 0.20138 1.17423 0.81436 0.72103 0.70572 0.87550 0.91420 0.91779 0.14736 0.23625 0.22563 0.51159 0.25761 0.51389 0.28194 0.51248 0.26530 0.51311 0.24367 0.51487 0.28949 0.51381 0.23525 0.51188 0.26549 0.51026 0.27101 0.51087 0.25668 0.51314 0.27085 0.51191 0.26144 0.50985 0.26261 0.48979 0.16892 0.47249 0.14736 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C H H H H H H H H H H H H H H -0.425699 -0.433529 -0.220642 0.262410 -0.413242 -0.460374 -0.420159 0.142737 -0.711880 -0.732065 0.230799 0.204168 0.222225 0.243222 0.195644 0.250935 0.222624 0.218726 0.232453 0.216009 0.226652 0.227533 0.341294 0.380159 0.00000 -8.04088554e-01 -4.53700501e-01 -4.74190817e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0438 -1.1532 -1.2053 2.6381 -56.2731 -63.6470 -66.5566 -5.4070 -2.1197 3.3386 5.8858 -1.4881 -4.3977 -5.4070 -2.1197 3.3386 51.4547 -4.5363 -6.2259 -4.7039 -5.7077 0.3283 -4.5370 4.4481 10.7577 0.7012 -697.2832 -786.2615 -393.4045 -12.3455 1.5293 -25.3752 33.0685 -11.0316 -0.1689 -262.2320 -210.5872 -191.2851 -0.2197 8.7784 8.2369 0 -500.188807 4.594E-9 6.65E-5 4.3759777,-1.1063639,-3.2696138,-4.0199886,-1.5759155,2.4821867 C01 [X(C7H14O3)] -0.8040886 -0.4537005 -0.4741908 @ 0.000051748 0.000018265 -0.000010851 -0.000162216 -0.000029308 0.000132118 0.000032772 -0.000049810 0.000190687 -0.000115778 -0.000134233 -0.000021864 0.000020762 0.000048109 -0.000005086 -0.000027264 0.000013542 0.000001888 0.000026421 -0.000044527 -0.000048222 0.000166900 0.000119105 -0.000362360 -0.000042825 -0.000023501 -0.000010882 -0.000038841 0.000027385 0.000001574 -0.000029733 -0.000018051 0.000017973 -0.000001058 -0.000010175 0.000004737 0.000017473 0.000004554 0.000011898 0.000008896 0.000028458 0.000002677 0.000036210 0.000006743 0.000018079 0.000006838 0.000002608 0.000016076 -0.000003928 0.000015853 0.000006346 -0.000000325 0.000019347 0.000033447 -0.000014193 0.000010886 0.000012910 0.000034309 -0.000010645 0.000018610 0.000011623 0.000012847 0.000008393 0.000021111 0.000014226 -0.000026025 -0.000008691 -0.000023578 -0.000014119 0.000009789 0.000001899 0.000021995 132.0731 AuxInfo=1/0/N:9,10,5,6,7,8,4,1,2,3/E:(1,2)(3,4)/CRV:6.3,10.1/rA:24OOO1CCCCC3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s2s3s4;s5;s6;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000080004 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,4,1,2,3/E:(1,2)(3,4)/CRV:6.3,10.1/rA:24OOO1CCCCC3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s2s3s4;s5;s6;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21005.inp" -scrdir="/scratch/" chk=000080004-Freq.chk nprocshared=4 mem=3GB #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 000080004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 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 (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| 0.000314 0.000098 0.087296 0.019171 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.792429e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 592.6620879819 128 296 128 40 40 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 24 24 24 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 0 132.0731 AuxInfo=1/0/N:9,10,5,6,7,8,4,1,2,3/E:(1,2)(3,4)/CRV:6.3,10.1/rA:24OOO1CCCCC3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s2s3s4;s5;s6;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.489366 0.000000 3.682145 2.314034 0.000000 2.535415 2.434135 2.496811 0.000000 3.858791 2.910806 3.535656 1.566885 0.000000 3.021101 3.766971 2.811947 1.557696 2.605213 0.000000 1.464872 2.880176 3.545283 1.564000 2.519272 2.578994 0.000000 3.010561 1.405482 1.249834 1.534636 2.523213 2.500687 2.512912 0.000000 5.145408 3.571345 3.703181 2.625258 1.543423 3.154884 3.944871 3.079820 0.000000 3.635286 5.040508 4.354828 2.617172 3.164953 1.544100 3.131142 3.921558 3.786289 0.000000 4.065045 2.558907 3.899528 2.180074 1.106186 3.537989 2.680217 2.746701 2.175197 4.154629 0.000000 4.089450 3.897680 4.466875 2.179825 1.107699 2.855543 2.712803 3.472294 2.178234 2.830388 1.776574 0.000000 2.702561 3.987475 2.676765 2.180256 3.544813 1.107431 2.833278 2.676559 4.135702 2.188585 4.345078 3.861867 0.000000 4.015820 4.022126 2.682887 2.178025 2.854605 1.104417 3.523329 2.697025 2.819750 2.177020 3.846082 3.253103 1.747545 0.000000 2.135410 3.857041 4.493201 2.189085 2.691112 2.877698 1.110404 3.470683 4.168286 2.846337 2.941930 2.410694 3.301010 3.871513 0.000000 2.041001 2.481589 3.848967 2.194403 2.768926 3.524585 1.100642 2.695719 4.209833 4.168020 2.466380 3.099771 3.787787 4.344484 1.799183 0.000000 5.405281 4.332405 3.901391 2.930775 2.208988 2.873756 4.340763 3.524043 1.104694 3.320298 3.108822 2.541308 3.875768 2.294147 4.469910 4.838685 0.000000 6.017769 4.301318 4.740182 3.568678 2.185755 4.167211 4.704207 4.057818 1.105087 4.571161 2.490062 2.518735 5.190081 3.859171 4.783272 4.837109 1.783125 0.000000 5.353319 3.144415 3.172403 2.897729 2.204918 3.514870 4.297394 2.759111 1.105529 4.482368 2.556771 3.109905 4.311767 3.034011 4.765392 4.441435 1.785591 1.783054 0.000000 3.189672 5.268082 4.877771 2.916518 3.559131 2.220620 2.834077 4.301023 4.510824 1.106653 4.375601 3.078755 2.592014 3.118500 2.297248 3.881432 4.228512 5.235523 5.231120 0.000000 4.383345 5.292038 4.860829 2.918691 2.875905 2.209374 3.551641 4.304602 3.324390 1.105113 3.889695 2.290712 3.118645 2.550221 3.105069 4.452661 2.815445 3.902972 4.213393 1.782794 0.000000 4.379090 5.919097 4.873834 3.558481 4.165953 2.183822 4.120484 4.684258 4.549534 1.104997 5.197721 3.860379 2.500963 2.502468 3.871268 5.188745 3.874129 5.338336 5.184469 1.779936 1.780224 0.000000 0.990000 4.201007 3.906377 2.781543 4.166434 2.722365 2.022831 3.433858 5.347826 3.121614 4.596205 4.270595 2.225542 3.752092 2.386919 2.875858 5.406803 6.266736 5.632286 2.625639 4.026876 3.687892 0.000000 4.143056 0.994934 2.379037 3.297278 3.818309 4.466120 3.770902 1.968166 4.246719 5.846920 3.467711 4.847324 4.542845 4.593243 4.796524 3.355561 4.976138 4.962746 3.603002 6.121349 6.151421 6.648008 4.844234 0.000000 C7H14O3 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 0 132.0731 AuxInfo=1/0/N:9,10,5,6,7,8,4,1,2,3/E:(1,2)(3,4)/CRV:6.3,10.1/rA:24OOO1CCCCC3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s2s3s4;s5;s6;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3129128 1.2276036 0.9095627 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= 3916 NPrTT= 19558 LenC2= 3812 LenP2D= 13647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.96D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -499.891260517608 -499.991838526470 -0.100578008861 -500.070642356692 -0.078803830222 -499.354272352858 0.716370003834 -500.114612471292 -0.760340118434 -500.185057789937 -0.070445318645 -500.188146306496 -0.003088516559 -500.188590191383 -0.000443884888 -500.188624422944 -0.000034231561 -500.188625485561 -0.000001062617 -500.188747070422 -0.000121584860 -500.188747243875 -0.000000173453 -500.188747143102 0.000000100772 -500.188747310559 -0.000000167457 -500.188747313609 -0.000000003050 -500.188747313812 -0.000000000203 -500.188747313846 -0.000000000033 -500.188747313836 0.000000000010 -500.188747314 18 4.977655767560e+02 -2.354860891567e+03 7.642444795157e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 402653184 MDV= 368498787 LenX= 368498787 LenY= 368481962 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35178352. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.69D-15 1.33D-09 XBig12= 9.99D+01 4.66D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.69D-15 1.33D-09 XBig12= 6.49D+01 2.29D+00. 72 vectors produced by pass 2 Test12= 4.69D-15 1.33D-09 XBig12= 1.17D-01 3.95D-02. 72 vectors produced by pass 3 Test12= 4.69D-15 1.33D-09 XBig12= 3.19D-05 5.39D-04. 33 vectors produced by pass 4 Test12= 4.69D-15 1.33D-09 XBig12= 1.92D-09 3.63D-06. 3 vectors produced by pass 5 Test12= 4.69D-15 1.33D-09 XBig12= 5.21D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 324 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.052 1.386 80.791 2.009 -1.357 81.421 133.090 4.252 120.779 4.105 -2.616 155.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT725.300S 2017-06-12T03:06:33.000+02:00 -18.80867 -18.76582 -18.76294 -10.03361 -9.94826 -9.93380 -9.90725 -9.90182 -9.89513 -9.89041 -1.01511 -0.93444 -0.93068 -0.76035 -0.68445 -0.66142 -0.60497 -0.57501 -0.56399 -0.49638 -0.46747 -0.43567 -0.42876 -0.41619 -0.40268 -0.38953 -0.36908 -0.36282 -0.36079 -0.34220 -0.33260 -0.32945 -0.31885 -0.30803 -0.29668 -0.28547 -0.27729 -0.27141 -0.23252 -0.22108 -0.05189 0.02450 0.03850 0.07993 0.09135 0.10078 0.11198 0.12202 0.13115 0.13516 0.13984 0.14502 0.15557 0.15624 0.16646 0.17389 0.18699 0.18967 0.20307 0.21140 0.21658 0.22829 0.24317 0.25592 0.26231 0.28057 0.30521 0.31205 0.32671 0.33025 0.34289 0.37572 0.37863 0.39987 0.40377 0.40813 0.44942 0.46257 0.48515 0.49064 0.49440 0.54154 0.54941 0.56554 0.58207 0.62785 0.66151 0.66871 0.70656 0.73016 0.78684 0.80976 0.83938 0.87186 0.88549 0.89477 0.92797 0.96750 0.97663 0.99216 1.03368 1.05589 1.07639 1.07849 1.09768 1.10733 1.13193 1.14726 1.15700 1.18478 1.19820 1.24693 1.27033 1.37671 1.40136 1.62294 1.68361 1.73386 22.39150 22.53854 22.57971 22.59100 22.64136 22.66778 22.68267 41.46707 41.49528 41.54805 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 O O O C C C C C C C H H H H H H H H H H H H H H -0.425752 -0.433561 -0.220672 0.262134 -0.413304 -0.459964 -0.419900 0.142938 -0.711815 -0.732298 0.230783 0.204210 0.222131 0.243156 0.195549 0.250911 0.222596 0.218709 0.232442 0.216016 0.226690 0.227557 0.341279 0.380164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.084473 -0.053397 -0.220672 0.262134 0.021690 0.005323 0.026561 0.142938 -0.038068 -0.062035 0.00000 5.00187694e-01 7.61852202e-01 -4.96767781e-01 8.90520867e+01 1.38642701e+00 8.07905952e+01 2.00901316e+00 -1.35656448e+00 8.14210338e+01 -25.0052 -20.7031 -0.0006 0.0005 0.0009 5.4369 33.0751 53.1906 81.5384 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3968 53.0696 81.4687 100.0350 152.3316 180.8126 221.2632 229.1896 268.9377 301.9033 316.8722 338.8824 366.7178 378.7016 467.7415 482.3727 560.5358 595.5046 677.9420 718.9918 760.8546 772.0105 852.5430 918.3409 956.2789 973.1551 999.5722 1027.9945 1041.1272 1058.5549 1073.4651 1129.3510 1151.7336 1175.2879 1221.9115 1269.2737 1275.9793 1295.2796 1325.2420 1336.2865 1358.6165 1385.5004 1395.0066 1398.6963 1456.2926 1469.7278 1477.4053 1479.8276 1485.6491 1488.9543 1495.0394 1652.2477 2968.6753 2979.3690 2982.6014 2991.1228 3000.5320 3042.4820 3046.1205 3071.7434 3077.0072 3078.0822 3081.9704 3103.9496 3522.5230 3567.4147 2.8812 7.5447 2.8547 2.1618 3.8230 1.7434 1.1344 3.9448 1.4088 1.8147 2.0993 1.4994 3.8516 4.0353 2.9404 3.6868 2.8426 1.3260 3.3422 2.6703 1.5148 1.3886 1.7691 2.4565 1.9422 1.8938 3.3168 1.7441 1.8219 2.6462 2.2596 1.4954 2.0956 2.6048 1.6601 1.6343 1.1635 1.4823 1.2864 1.3664 1.5894 1.2139 1.2128 1.2077 1.0710 1.0572 1.0657 1.0502 1.0476 1.0502 1.0718 9.1655 1.0677 1.0382 1.0360 1.0605 1.0654 1.0997 1.0961 1.0981 1.0995 1.0991 1.1003 1.0948 1.0641 1.0661 0.0017 0.0125 0.0112 0.0127 0.0523 0.0336 0.0327 0.1221 0.0600 0.0975 0.1242 0.1015 0.3052 0.3410 0.3790 0.5054 0.5262 0.2770 0.9050 0.8133 0.5167 0.4876 0.7576 1.2206 1.0464 1.0567 1.9525 1.0859 1.1635 1.7470 1.5341 1.1237 1.6378 2.1199 1.4604 1.5513 1.1161 1.4652 1.3312 1.4376 1.7285 1.3729 1.3906 1.3921 1.3383 1.3455 1.3705 1.3550 1.3623 1.3718 1.4115 14.7419 5.5439 5.4297 5.4300 5.5903 5.6517 5.9975 5.9921 6.1045 6.1336 6.1354 6.1574 6.2144 7.7793 7.9939 0.8170 0.6958 1.4856 0.4977 0.6335 2.7087 0.9100 2.3508 37.9825 20.6207 0.2755 87.8005 28.6138 1.8711 5.8659 12.3738 21.5552 113.5460 17.6349 23.4192 7.3362 13.3929 9.1942 23.6048 32.4549 69.3007 124.6124 16.3750 49.7870 51.8993 38.0306 26.8036 0.6447 9.5924 12.6950 10.1603 1.2103 12.0383 1.9320 6.3801 3.3574 12.4710 12.4177 16.4078 0.2511 3.5412 23.9547 10.1904 3.8869 10.5473 12.0017 219.4983 35.7123 28.5404 27.9371 49.6762 13.8577 3.7427 4.5545 50.4780 24.6272 75.0444 32.7344 12.7511 25.4435 5.7797 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.20 0.07 0.00 -0.02 0.01 0.01 -0.03 0.10 0.01 -0.02 0.01 0.00 -0.01 0.02 0.01 -0.01 -0.01 0.00 -0.02 0.02 -0.01 -0.02 0.04 0.01 -0.15 -0.01 -0.01 0.05 -0.26 0.00 0.08 0.00 -0.06 0.03 0.09 0.11 -0.15 0.05 0.09 0.09 0.11 -0.09 -0.12 0.10 -0.13 -0.08 -0.07 0.09 -0.26 0.01 0.09 -0.10 0.00 -0.01 -0.21 -0.07 -0.13 -0.03 -0.41 0.13 0.18 -0.35 -0.15 0.03 -0.21 0.00 0.29 0.15 -0.15 -0.03 0.06 0.02 -0.01 0.01 0.11 -0.08 0.40 0.00 0.13 -0.44 0.01 0.01 0.04 0.00 0.02 -0.02 -0.06 0.00 0.08 0.01 0.02 -0.01 0.06 0.02 -0.02 0.01 -0.13 -0.02 -0.16 0.03 -0.04 0.01 0.11 -0.08 -0.12 0.06 0.02 0.03 -0.06 0.14 0.09 0.03 0.16 -0.08 0.03 -0.04 0.07 0.03 -0.03 0.05 -0.25 0.05 -0.07 -0.08 -0.04 -0.20 -0.20 -0.05 -0.29 0.01 -0.13 0.11 0.09 -0.10 -0.09 0.01 0.02 0.02 -0.07 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