Gaussian 09 GINC-KIMIK2080 CBGUSER 000266837 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.15989999999994 0 1 AuxInfo=1/0/N:13,14,15,16,11,12,7,10,8,9,4,5,2,3,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;s4;s1s3s5;s2;s7;s8;s3s9;s4;s5;s8;s9;s11;s12s15;s7;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19105.inp" -scrdir="/scratch/" chk=000266837.chk nprocshared=4 mem=3GB #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 000266837 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 16 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 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 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 (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 1 2 2 2 3 3 4 4 5 5 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 15 16 6 3 4 7 6 10 5 11 6 12 8 17 9 13 10 14 18 15 19 16 20 21 22 23 24 25 26 16 27 28 1.2037 1.4273 1.4794 1.3806 1.5038 1.3788 1.4303 1.3823 1.5068 1.3793 1.4166 1.0874 1.4066 1.4942 1.4153 1.4944 1.0912 1.4126 1.0867 1.4127 1.0906 1.0977 1.1002 1.1002 1.0997 1.0997 1.0983 1.3911 1.0904 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 6 2 2 5 4 4 6 1 1 3 2 2 8 7 7 9 8 8 10 3 3 9 4 4 15 5 5 16 8 8 8 21 21 22 9 9 9 24 24 25 11 11 16 12 12 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 4 7 7 6 10 10 5 11 11 6 12 12 3 5 5 8 17 17 9 13 13 10 14 14 9 18 18 15 19 19 16 20 20 21 22 23 22 23 23 24 25 26 25 26 26 16 27 27 15 28 28 108.4546 120.4459 131.0995 109.3994 121.0058 129.5947 108.3458 131.1244 120.5298 109.2447 121.1263 129.629 127.886 127.5584 104.5556 118.9154 120.9688 120.1158 120.5513 118.7294 120.7193 120.1328 120.974 118.8932 118.9488 120.4503 120.6009 118.1618 121.4677 120.3705 118.2181 120.9887 120.7932 112.8835 111.2804 111.2757 106.9839 106.9845 107.1205 111.3835 111.3622 112.6469 107.3613 106.8888 106.895 121.2456 118.8998 119.8546 120.7184 119.179 120.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 3 3 7 7 3 3 4 4 2 2 10 10 2 2 6 6 2 2 11 11 2 2 5 5 4 4 12 12 4 4 6 6 2 2 17 17 7 7 13 13 7 7 7 9 9 9 8 8 14 14 8 8 8 10 10 10 4 4 19 19 5 5 20 20 11 11 27 27 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 3 3 3 3 4 4 4 4 7 7 7 7 6 6 6 6 10 10 10 10 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 10 6 10 5 11 5 11 8 17 8 17 1 5 1 5 9 18 9 18 6 12 6 12 15 19 15 19 1 3 1 3 16 20 16 20 9 13 9 13 10 14 10 14 21 22 23 21 22 23 3 18 3 18 24 25 26 24 25 26 16 27 16 27 15 28 15 28 12 28 12 28 -0.0028 179.9981 179.9943 -0.0049 0.0016 -179.9997 -179.9951 0.0037 0.0025 -179.9968 179.9988 -0.0005 -179.9955 0.0028 0.0036 -179.9981 0.0001 179.9989 -179.9989 -0.0001 0.0002 -179.9994 -179.9987 0.0017 179.9975 -0.0038 -0.0039 179.9948 179.9965 -0.0018 -0.0039 179.9978 0.0016 -179.9972 -179.9979 0.0032 0.0046 179.999 -179.9961 -0.0018 -0.0094 -179.9981 179.9963 0.0076 0.0966 120.4048 -120.2089 -179.909 -59.6008 59.7855 0.007 -179.9919 179.9959 -0.0029 -59.6511 60.1672 -179.7456 120.36 -119.8217 0.2655 0.0029 -179.996 -179.9959 0.0053 -0.0027 179.997 179.9962 -0.0042 0.0004 -179.9992 179.9992 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6667 LenP2D= 22681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.94D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00696 0.00840 0.00843 0.01239 0.01430 0.01479 0.01533 0.01629 0.01696 0.01724 0.01819 0.01961 0.02009 0.02068 0.02075 0.02118 0.02132 0.02144 0.02155 0.02185 0.02212 0.07156 0.07181 0.07192 0.07224 0.14386 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16030 0.16382 0.21991 0.22571 0.23368 0.23992 0.24181 0.24730 0.25000 0.25000 0.25002 0.25009 0.25101 0.27520 0.31034 0.32984 0.33398 0.33655 0.33660 0.33715 0.33723 0.33897 0.33990 0.34447 0.34724 0.34759 0.34781 0.34953 0.35162 0.35220 0.36508 0.39040 0.40710 0.41088 0.42157 0.42721 0.43893 0.45732 0.47385 0.47518 0.48652 0.49921 0.81116 RFO step: Lambda=-6.86987553D-07. 1 2 0.00034728 0.00000009 0.00000008 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.38659 2.69192 2.81313 2.65221 2.84074 2.64950 2.69800 2.65620 2.84996 2.64998 2.69191 2.07190 2.70802 2.86685 2.68515 2.86809 2.07080 2.68640 2.07035 2.68309 2.06933 2.08392 2.09230 2.09233 2.09238 2.09245 2.08377 2.67605 2.07105 2.06974 1.89421 2.08771 2.30127 1.90416 2.11508 2.26395 1.89094 2.29792 2.09433 1.90116 2.12469 2.25733 2.22729 2.22159 1.83431 2.09360 2.11203 2.07755 2.09727 2.08799 2.09793 2.08216 2.10397 2.09705 2.09055 2.09116 2.10147 2.06856 2.11931 2.09532 2.06441 2.09953 2.11925 1.94422 1.94609 1.94606 1.88268 1.88260 1.85835 1.94893 1.94873 1.93983 1.86017 1.88123 1.88112 2.11524 2.08376 2.08419 2.09915 2.09496 2.08908 0.00001 3.14159 -3.14159 -0.00001 0.00000 3.14158 -3.14158 0.00000 -0.00001 -3.14159 3.14157 -0.00001 3.14159 -0.00002 0.00002 3.14159 0.00004 -3.14154 -3.14158 0.00003 -0.00001 3.14157 3.14159 -0.00001 -3.14157 0.00002 0.00001 -3.14158 -3.14159 0.00002 0.00001 -3.14156 0.00000 3.14159 3.14159 -0.00001 0.00001 3.14158 3.14159 -0.00003 0.00001 -3.14136 -3.14156 0.00026 0.00153 2.10585 -2.10266 -3.14009 -1.03576 1.03891 -0.00004 3.14154 3.14134 -0.00027 -1.03773 1.04294 -3.13913 2.10408 -2.09843 0.00268 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 0.00021 0.00004 -0.00010 -0.00016 -0.00005 0.00023 -0.00009 -0.00015 -0.00006 -0.00003 -0.00004 -0.00001 -0.00011 -0.00007 -0.00011 0.00000 -0.00002 -0.00003 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0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 -0.00004 0.00000 0.00002 -0.00033 0.00005 -0.00005 0.00002 -0.00031 0.00004 -0.00013 -0.00004 0.00009 0.00003 -0.00016 0.00003 -0.00003 -0.00013 -0.00004 -0.00015 -0.00003 -0.00006 -0.00004 -0.00004 -0.00004 -0.00004 -0.00006 0.00005 -0.00002 -0.00002 -0.00004 -0.00003 0.00007 -0.00005 0.00003 0.00003 -0.00003 0.00007 -0.00004 -0.00005 0.00006 0.00000 -0.00007 -0.00011 0.00018 0.00000 -0.00004 0.00004 0.00002 0.00007 -0.00009 -0.00001 -0.00009 0.00009 -0.00001 -0.00014 0.00015 -0.00002 -0.00003 0.00005 -0.00005 -0.00014 0.00019 -0.00001 -0.00006 -0.00006 0.00005 0.00005 0.00003 -0.00005 -0.00005 -0.00001 0.00003 0.00005 0.00005 0.00004 0.00007 -0.00011 0.00000 0.00012 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00014 -0.00025 0.00010 0.00015 0.00010 -0.00025 0.00015 -0.00009 -0.00015 0.00024 -0.00018 -0.00037 0.00055 0.00007 -0.00005 -0.00002 0.00015 -0.00001 -0.00014 -0.00001 -0.00068 0.00068 -0.00015 -0.00016 0.00031 0.00003 -0.00065 0.00061 0.00044 -0.00003 -0.00005 -0.00037 -0.00036 0.00033 -0.00002 0.00003 0.00036 0.00043 -0.00042 -0.00040 0.00009 0.00029 -0.00038 0.00012 0.00038 -0.00050 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00005 0.00003 -0.00006 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00004 -0.00004 0.00005 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00005 -0.00001 -0.00006 -0.00010 -0.00029 0.00008 -0.00010 -0.00028 0.00008 0.00001 0.00003 0.00006 0.00007 -0.00068 -0.00013 -0.00037 -0.00072 -0.00017 -0.00042 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 2.38676 2.69246 2.81329 2.65203 2.84009 2.64945 2.69860 2.65605 2.84934 2.64989 2.69178 2.07179 2.70805 2.86655 2.68491 2.86776 2.07080 2.68631 2.07026 2.68293 2.06932 2.08389 2.09218 2.09221 2.09226 2.09232 2.08378 2.67594 2.07102 2.06968 1.89403 2.08792 2.30124 1.90425 2.11485 2.26409 1.89068 2.29802 2.09448 1.90127 2.12444 2.25748 2.22720 2.22143 1.83455 2.09342 2.11166 2.07810 2.09734 2.08794 2.09791 2.08231 2.10397 2.09691 2.09055 2.09048 2.10216 2.06841 2.11915 2.09562 2.06445 2.09888 2.11986 1.94466 1.94606 1.94601 1.88231 1.88224 1.85868 1.94892 1.94876 1.94018 1.86059 1.88080 1.88071 2.11533 2.08405 2.08381 2.09927 2.09534 2.08858 0.00000 3.14158 3.14157 -0.00003 -0.00001 3.14159 -3.14158 0.00001 0.00001 -3.14157 3.14158 0.00000 3.14154 0.00001 -0.00004 -3.14157 0.00004 -3.14156 -3.14157 0.00002 0.00001 -3.14159 -3.14158 0.00000 -3.14159 0.00000 0.00000 -3.14159 -3.14155 -0.00002 0.00006 3.14159 0.00000 -3.14159 3.14157 -0.00001 0.00000 3.14158 3.14158 -0.00003 0.00001 -3.14141 -3.14157 0.00020 0.00143 2.10557 -2.10258 -3.14018 -1.03605 1.03899 -0.00003 3.14157 3.14139 -0.00020 -1.03841 1.04281 -3.13950 2.10336 -2.09861 0.00227 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000048 0.001855 0.000347 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.101892e-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 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 4 4 5 5 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 15 16 6 3 4 7 6 10 5 11 6 12 8 17 9 13 10 14 18 15 19 16 20 21 22 23 24 25 26 16 27 28 1.2629 1.4245 1.4886 1.4035 1.5033 1.4021 1.4277 1.4056 1.5081 1.4023 1.4245 1.0964 1.433 1.5171 1.4209 1.5177 1.0958 1.4216 1.0956 1.4198 1.095 1.1028 1.1072 1.1072 1.1072 1.1073 1.1027 1.4161 1.096 1.0953 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 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 3 3 4 2 2 6 2 2 5 4 4 6 1 1 3 2 2 8 7 7 9 8 8 10 3 3 9 4 4 15 5 5 16 8 8 8 21 21 22 9 9 9 24 24 25 11 11 16 12 12 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 4 7 7 6 10 10 5 11 11 6 12 12 3 5 5 8 17 17 9 13 13 10 14 14 9 18 18 15 19 19 16 20 20 21 22 23 22 23 23 24 25 26 25 26 26 16 27 27 15 28 28 108.5302 119.6169 131.8529 109.1003 121.1851 129.7145 108.3427 131.661 119.9963 108.9287 121.7357 129.3356 127.6145 127.2875 105.0981 119.9544 121.0106 119.0351 120.1646 119.6331 120.2023 119.2991 120.5489 120.1521 119.7799 119.8145 120.4055 118.5195 121.4277 120.0528 118.282 120.294 121.424 111.3953 111.503 111.5008 107.8695 107.8648 106.4758 111.6656 111.6538 111.1439 106.5796 107.7865 107.78 121.1943 119.3904 119.4153 120.2722 120.0325 119.6953 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 7 3 3 7 7 3 3 4 4 2 2 10 10 2 2 6 6 2 2 11 11 2 2 5 5 4 4 12 12 4 4 6 6 2 2 17 17 7 7 13 13 7 7 7 9 9 9 8 8 14 14 8 8 8 10 10 10 4 4 19 19 5 5 20 20 11 11 27 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 3 3 3 3 4 4 4 4 7 7 7 7 6 6 6 6 10 10 10 10 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 10 6 10 5 11 5 11 8 17 8 17 1 5 1 5 9 18 9 18 6 12 6 12 15 19 15 19 1 3 1 3 16 20 16 20 9 13 9 13 10 14 10 14 21 22 23 21 22 23 3 18 3 18 24 25 26 24 25 26 16 27 16 27 15 28 15 28 12 28 12 0.0009 179.9998 180.0004 -0.0007 -0.0001 179.9992 -179.9995 -0.0002 -0.0007 -179.9999 179.9987 -0.0006 179.9998 -0.0013 0.0009 -180.0001 0.0021 -179.997 -179.9992 0.0017 -0.0008 -180.0012 -180.0001 -0.0006 -179.9987 0.0014 0.0005 -179.9994 -179.9998 0.0012 0.0006 180.0017 0.0003 -180.0001 179.9998 -0.0006 0.0006 179.9993 179.9999 -0.0015 0.0008 -179.9867 -179.9979 0.0146 0.0876 120.6565 -120.4737 -179.9137 -59.3448 59.525 -0.0021 179.997 179.9854 -0.0155 -59.4576 59.756 -179.859 120.555 -120.2314 0.1536 -0.0002 179.9996 179.9998 -0.0005 0.0001 -179.9999 180.0005 0.0005 -0.0001 179.9998 180.0001 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:13,14,15,16,11,12,7,10,8,9,4,5,2,3,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;s4;s1s3s5;s2;s7;s8;s3s9;s4;s5;s8;s9;s11;s12s15;s7;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.557431 0.000000 2.435875 1.427317 0.000000 3.558859 1.479381 2.358523 0.000000 2.435235 2.359288 2.381386 1.430278 0.000000 1.203654 2.392633 1.503846 2.395172 1.506806 0.000000 4.810399 1.380633 2.437311 2.603852 3.714800 3.701827 0.000000 5.195757 2.409205 2.788861 3.843846 4.714848 4.275202 1.416608 0.000000 4.515216 2.799169 2.406955 4.256485 4.727232 3.857684 2.451758 1.406624 0.000000 3.123829 2.442531 1.378828 3.670625 3.738992 2.608809 2.837200 2.445511 1.415318 0.000000 4.814108 2.605631 3.715444 1.382318 2.442370 3.706960 3.296112 4.690404 5.378519 4.978613 0.000000 3.122132 3.672633 3.739288 2.446989 1.379306 2.612307 4.979787 6.063917 6.104569 5.072401 2.845494 0.000000 6.685079 3.767986 4.283050 5.105292 6.120917 5.766469 2.504862 1.494211 2.521624 3.819669 5.719837 7.438324 0.000000 5.555463 4.293514 3.767141 5.747299 6.139052 5.112819 3.826431 2.524937 1.494364 2.506013 6.868273 7.505416 2.938991 0.000000 5.182131 3.834165 4.701271 2.397775 2.775597 4.264392 4.683367 6.057416 6.632884 6.049756 1.412580 2.436977 7.128726 8.127005 0.000000 4.508337 4.243643 4.714579 2.786717 2.396050 3.851757 5.364910 6.630186 6.937032 6.091631 2.443185 1.412747 7.869114 8.401588 1.391111 0.000000 5.707520 2.152574 3.431015 2.918375 4.247845 4.544151 1.087383 2.175997 3.434865 3.924568 3.136551 5.364085 2.705801 4.698945 4.543284 5.470890 0.000000 2.975681 3.434570 2.148664 4.505113 4.276128 2.898522 3.928344 3.437016 2.183134 1.091162 5.863560 5.504817 4.702236 2.718011 6.816125 6.672151 5.015719 0.000000 5.714883 2.928604 4.255122 2.158741 3.438428 4.552920 3.147046 4.556217 5.492549 5.369768 1.086736 3.932164 5.338316 6.938369 2.174543 3.424265 2.636206 6.353311 0.000000 2.983449 4.511579 4.283822 3.441747 2.154241 2.910621 5.868437 6.836346 6.690774 5.513125 3.936052 1.090559 8.264362 8.009376 3.426344 2.182350 6.350514 5.748522 5.022714 0.000000 7.249207 3.989557 4.813340 5.133108 6.323617 6.224357 2.612208 2.170982 3.449392 4.616108 5.483517 7.559647 1.097684 4.029083 6.889187 7.793838 2.346974 5.585695 4.911481 8.475230 0.000000 7.122598 4.420606 4.795289 5.774248 6.725220 6.275687 3.242080 2.153254 2.842816 4.178280 6.423570 8.051509 1.100240 2.903338 7.819202 8.527250 3.474832 4.945874 6.057822 8.841054 1.766633 0.000000 7.122787 4.419688 4.795212 5.772956 6.724361 6.275500 3.240879 2.153205 2.843963 4.179057 6.421764 8.050480 1.100250 2.905866 7.817381 8.525768 3.472933 4.947103 6.055712 8.840273 1.766647 1.770254 0.000000 6.259651 4.806795 4.420095 6.260549 6.740822 5.784035 4.186719 2.848772 2.154244 3.243265 7.306408 8.105146 2.906564 1.099681 8.597177 8.943884 4.943781 3.486417 7.290933 8.644135 3.964016 3.029023 2.462127 0.000000 6.254654 4.806376 4.417456 6.259707 6.738301 5.780292 4.188639 2.851833 2.154000 3.239876 7.306534 8.102389 2.913324 1.099709 8.596654 8.942110 4.946884 3.481125 7.292261 8.640507 3.969886 2.466318 3.040384 1.772111 0.000000 5.330928 4.820356 3.986409 6.196737 6.347606 5.128325 4.620163 3.450028 2.168714 2.610882 7.425742 7.667501 4.028973 1.098298 8.594097 8.700983 5.581247 2.355817 7.630716 8.031139 5.113152 3.962303 3.962731 1.765590 1.765684 0.000000 6.267447 4.748261 5.727448 3.382522 3.865984 5.353269 5.423113 6.831497 7.535615 7.053131 2.161751 3.423255 7.770845 9.027219 1.090413 2.152767 5.094126 7.860102 2.489053 4.325075 7.397512 8.468793 8.466710 9.455665 9.455708 9.556994 0.000000 5.254645 5.330739 5.744101 3.875624 3.380895 4.760315 6.448982 7.719123 8.006075 7.114123 3.427871 2.163725 8.951996 9.461751 2.154186 1.088942 6.518097 7.633614 4.319999 2.501989 8.852420 9.607586 9.606050 10.009607 10.007622 9.724757 2.480081 0.000000 1.1494265 0.3619961 0.2762471 -9.91752 -9.91599 -9.91325 -9.91268 -9.91100 -9.90940 -9.90938 -9.90877 -9.90554 -9.89767 -9.89440 -0.98162 -0.81920 -0.78966 -0.74613 -0.71010 -0.69605 -0.68394 -0.64990 -0.62489 -0.58881 -0.56546 -0.53612 -0.52334 -0.50410 -0.45257 -0.44774 -0.44315 -0.40555 -0.40308 -0.40203 -0.39822 -0.39109 -0.38686 -0.37853 -0.36563 -0.36460 -0.35040 -0.34150 -0.33462 -0.32805 -0.31834 -0.31719 -0.31034 -0.29931 -0.25809 -0.24038 -0.23216 -0.20341 -0.20064 -0.10747 -0.06418 -0.03216 -0.00430 0.01863 0.07480 0.09131 0.10138 0.10776 0.11413 0.11806 0.12297 0.13095 0.13147 0.13558 0.13816 0.14303 0.15659 0.16378 0.18090 0.19050 0.19337 0.20526 0.20662 0.21725 0.22787 0.22962 0.25149 0.25875 0.26001 0.26434 0.27374 0.27973 0.28102 0.29173 0.29333 0.30243 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13244 0.85920 0.97522 0.83660 1.34488 1.10337 0.95864 0.38602 0.18754 0.33398 1.17431 0.81368 0.75479 0.42978 0.91983 0.93398 0.77115 -0.09775 -0.21714 0.21336 1.17429 0.81368 0.74952 0.46154 0.92989 0.91189 0.79212 -0.01407 -0.24348 0.23414 1.17433 0.81369 0.75593 0.43320 0.91643 0.93853 0.76332 -0.10983 -0.16888 0.21429 1.17431 0.81369 0.75116 0.45620 0.93469 0.90736 0.78565 -0.05866 -0.21936 0.23362 1.17453 0.81360 0.79188 0.30080 0.93627 0.88766 0.69032 0.43496 0.10603 0.16559 1.17431 0.81391 0.74802 0.55614 0.92338 0.94706 0.77475 0.18828 0.24910 0.24667 1.17438 0.81387 0.75778 0.38943 0.91827 0.91774 0.75389 -0.08460 -0.21437 0.20213 1.17435 0.81389 0.75401 0.39158 0.91137 0.91738 0.77171 -0.07343 -0.23707 0.20865 1.17434 0.81386 0.75164 0.58508 0.93328 0.95467 0.74409 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-234.8480 0.0391 -0.0436 -9.0106 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 0 196.15989999999994 AuxInfo=1/0/N:13,14,15,16,11,12,7,10,8,9,4,5,2,3,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;s4;s1s3s5;s2;s7;s8;s3s9;s4;s5;s8;s9;s11;s12s15;s7;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.607599 0.000000 2.484401 1.424505 0.000000 3.610431 1.488644 2.364981 0.000000 2.485398 2.364773 2.390667 1.427720 0.000000 1.262928 2.385461 1.503256 2.389520 1.508135 0.000000 4.873319 1.403490 2.444397 2.640812 3.744982 3.712818 0.000000 5.268437 2.448567 2.818745 3.892248 4.759950 4.305234 1.424496 0.000000 4.572606 2.845439 2.442072 4.311368 4.776059 3.889071 2.476737 1.433022 0.000000 3.170903 2.462385 1.402057 3.701376 3.770824 2.630393 2.844174 2.462819 1.420919 0.000000 4.881744 2.640750 3.746103 1.405602 2.453708 3.721952 3.359419 4.762663 5.460640 5.034061 0.000000 3.163112 3.704912 3.769250 2.472058 1.402308 2.630972 5.039163 6.134949 6.175163 5.122880 2.868165 0.000000 6.779227 3.833063 4.335810 5.180854 6.191181 5.819683 2.543177 1.517073 2.557801 3.855517 5.819716 7.536134 0.000000 5.635268 4.363164 3.832684 5.826134 6.214837 5.175808 3.869435 2.562804 1.517726 2.547347 6.973080 7.601476 2.967614 0.000000 5.249521 3.876100 4.739645 2.429959 2.798155 4.288866 4.754447 6.137707 6.720937 6.112426 1.421581 2.459351 7.237171 8.238537 0.000000 4.559656 4.291122 4.755433 2.826255 2.422632 3.876575 5.443462 6.717922 7.025658 6.155096 2.472161 1.419830 7.986026 8.514372 1.416102 0.000000 5.784493 2.181156 3.447532 2.966433 4.289539 4.566125 1.096404 2.178837 3.463250 3.940462 3.210510 5.437614 2.730578 4.739952 4.627015 5.565388 0.000000 2.997681 3.451526 2.166646 4.529067 4.299308 2.914676 3.939882 3.461573 2.189965 1.095818 5.912461 5.541726 4.744448 2.762403 6.869897 6.721850 5.036219 0.000000 5.793285 2.971690 4.293441 2.186766 3.457499 4.575617 3.217858 4.634559 5.584022 5.432688 1.095581 3.963640 5.444568 7.051114 2.186580 3.460364 2.717671 6.412370 0.000000 2.992937 4.533029 4.299674 3.461970 2.171358 2.919012 5.916249 6.893365 6.741508 5.545376 3.963098 1.095041 8.348318 8.084884 3.459696 2.199147 6.416097 5.764531 5.058620 0.000000 7.329845 4.033130 4.845610 5.188519 6.373427 6.257545 2.632200 2.176740 3.478840 4.639191 5.563131 7.638830 1.102762 4.060715 6.978618 7.893332 2.352640 5.616728 4.998404 8.543470 0.000000 7.217900 4.491049 4.853527 5.855782 6.801055 6.334159 3.285945 2.181462 2.878150 4.217015 6.530613 8.154443 1.107196 2.924820 7.934817 8.650022 3.508099 4.990671 6.172048 8.928863 1.786414 0.000000 7.218060 4.490242 4.853480 5.854629 6.800283 6.333983 3.284870 2.181450 2.879324 4.217772 6.528990 8.153525 1.107216 2.927440 7.933195 8.648710 3.506359 4.991809 6.170130 8.928162 1.786377 1.774026 0.000000 6.347824 4.881323 4.490271 6.344683 6.822301 5.852938 4.233110 2.887832 2.184103 3.290102 7.416137 8.208009 2.930427 1.107240 8.714205 9.063592 4.985512 3.538962 7.408023 8.727440 3.994100 3.044124 2.477650 0.000000 6.344824 4.880947 4.488652 6.344020 6.820675 5.850664 4.234148 2.889642 2.183985 3.288130 7.416011 8.206208 2.934521 1.107278 8.713671 9.062324 4.987246 3.535951 7.408611 8.725142 3.997338 2.479104 3.052359 1.775312 0.000000 5.385763 4.871548 4.035756 6.256544 6.405025 5.176029 4.650502 3.479812 2.174111 2.636814 7.511991 7.741979 4.059657 1.102685 8.685946 8.791015 5.613785 2.388161 7.726589 8.083701 5.145255 3.988909 3.990270 1.785446 1.785403 0.000000 6.339198 4.800085 5.773499 3.422804 3.894063 5.383484 5.506398 6.922922 7.634785 7.124180 2.179723 3.447575 7.892283 9.149390 1.095953 2.175069 5.191718 7.921990 2.508102 4.362051 7.502193 8.598015 8.596171 9.583699 9.583471 9.658934 0.000000 5.313246 5.384895 5.794111 3.921387 3.419896 4.798486 6.533441 7.813177 8.101679 7.186235 3.458437 2.184517 9.074796 9.581795 2.177527 1.095257 6.618019 7.692257 4.355505 2.538953 8.957527 9.736499 9.735146 10.136495 10.135090 9.822474 2.496943 0.000000 1.1308556 0.3524986 0.2696424 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6658 LenP2D= 22574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.00D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.898164534227 -652.990785785272 -0.092621251045 -653.078271659316 -0.087485874044 -652.550942831202 0.527328828113 -653.110215044142 -0.559272212940 -653.159984643041 -0.049769598899 -653.161403298277 -0.001418655236 -653.161544868705 -0.000141570428 -653.161561292461 -0.000016423756 -653.161562265539 -0.000000973078 -653.161617182966 -0.000054917427 -653.161617464174 -0.000000281208 -653.161617389748 0.000000074426 -653.161617484757 -0.000000095009 -653.161617487704 -0.000000002947 -653.161617487805 -0.000000000100 -653.161617487870 -0.000000000065 -653.161617487859 0.000000000011 -653.161617488 18 6.506236925143e+02 -3.483139888741e+03 1.197277939168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.60504534e-01 1.48039442e+00 -6.13828088e-05 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 8 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 0.009364039 -0.087375155 -0.000011991 0.012344101 -0.012320988 0.000000110 0.013437600 0.007479228 -0.000008266 -0.008318461 -0.015294319 -0.000003362 -0.013272861 0.006613436 0.000002222 -0.008919075 0.081132096 0.000011979 -0.005221663 0.003138386 -0.000005090 0.005372554 0.012212635 -0.000001077 -0.000166512 -0.014124950 0.000022950 -0.007947831 -0.003714942 0.000007106 0.003851814 0.009204694 0.000000432 0.011944591 -0.006283051 -0.000002007 -0.008099278 0.006043616 -0.000010623 -0.009828306 -0.002814559 0.000013831 -0.000022010 0.015480768 0.000002552 0.011339053 -0.010785214 0.000000061 -0.000218174 0.005782369 -0.000000601 -0.000804318 -0.002874982 0.000005076 -0.001874298 0.005630016 0.000003047 0.000765210 -0.003228758 0.000001535 0.003281099 0.002329374 -0.000001486 -0.004236102 -0.000588428 -0.002703866 -0.004232296 -0.000574372 0.002719753 -0.004005739 0.002410009 0.002889461 -0.004015197 0.002380972 -0.002927364 0.002031089 -0.003014501 -0.000002525 0.002908980 0.002635108 -0.000001239 0.004541990 0.000521509 -0.000000622 0.087375155 0.014300540 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -653.170680681816 -653.170680589144 0.000000092672 -653.170666026308 0.000014562837 -653.170715717335 -0.000049691027 -653.170716742068 -0.000001024733 -653.170716821678 -0.000000079610 -653.170716840801 -0.000000019123 -653.170716841367 -0.000000000566 -653.170716841398 -0.000000000031 -653.170716841438 -0.000000000040 -653.170716841436 0.000000000002 -653.170716841 11 6.498293541333e+02 -3.460854670842e+03 1.186602224064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 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 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 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0.50765 0.26450 0.51157 0.24981 0.51544 0.25526 0.51513 0.25026 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 O 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 -0.158256 0.295912 0.204941 0.265673 0.227343 -0.313143 -0.601689 0.359330 0.354503 -0.623371 -0.396897 -0.421229 -0.821118 -0.818422 -0.222243 -0.234094 0.247201 0.278040 0.245563 0.278726 0.233418 0.230815 0.230908 0.227694 0.227851 0.238628 0.229302 0.234615 0.00000 -6.84040031e-01 1.60068162e+00 -2.21339879e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7387 4.0685 -0.0006 4.4245 -71.2129 -94.9146 -97.2728 3.6395 0.0016 0.0017 16.5871 -7.1145 -9.4727 3.6395 0.0016 0.0017 29.5539 46.2883 -0.0355 -1.4903 3.8860 -0.0158 -0.2375 -6.9875 -0.0081 -0.0065 -3571.7498 -1309.1031 -118.5486 16.6632 -0.0216 77.3461 -0.0081 -0.0429 0.0214 -813.6200 -727.0340 -240.0272 0.0416 -0.0483 -8.9522 0 -653.1707168 4.297E-9 1.015E-4 12.3321402,-5.2894496,-7.0426906,2.7058727,0.0011542,0.0012546 C01 [X(C15H12O1)] -0.68404 1.6006816 -0.0002213 @ 0.000000000 0.000000370 0.000000746 -0.000156358 0.000256399 0.000001389 0.000126331 -0.000416722 0.000000910 0.000072628 0.000336572 -0.000000538 -0.000012889 -0.000472119 0.000000501 -0.000041637 0.000230344 -0.000002302 -0.000022552 0.000047639 -0.000001045 -0.000057275 -0.000011775 -0.000002604 -0.000008923 0.000017233 0.000000137 -0.000174273 0.000100761 0.000005611 -0.000017822 -0.000005152 0.000000319 0.000072028 0.000137020 0.000000887 0.000071521 -0.000131342 0.000000306 0.000114353 0.000134797 -0.000007208 -0.000013808 -0.000047877 -0.000000177 -0.000067313 -0.000037628 -0.000000212 0.000063549 -0.000048742 -0.000000456 0.000087951 -0.000016548 -0.000001289 -0.000014279 -0.000045355 -0.000000343 -0.000082036 -0.000037003 -0.000000253 -0.000060474 0.000023341 0.000000187 0.000051115 0.000042632 0.000005672 0.000050948 0.000040297 -0.000007397 0.000033947 -0.000057289 -0.000000782 0.000031540 -0.000053132 0.000009262 -0.000068820 0.000003540 -0.000001653 0.000034561 -0.000041062 0.000000230 -0.000012013 0.000050802 0.000000103 196.15989999999994 AuxInfo=1/0/N:13,14,15,16,11,12,7,10,8,9,4,5,2,3,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;s4;s1s3s5;s2;s7;s8;s3s9;s4;s5;s8;s9;s11;s12s15;s7;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000266837 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:13,14,15,16,11,12,7,10,8,9,4,5,2,3,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;s4;s1s3s5;s2;s7;s8;s3s9;s4;s5;s8;s9;s11;s12s15;s7;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9497.inp" -scrdir="/scratch/" chk=000266837-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 000266837 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 16 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 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 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 (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| 0.000471 0.000099 0.004583 0.001381 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.641185e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 971.2523931461 184 432 184 55 55 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 28 28 28 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 0 196.15989999999994 AuxInfo=1/0/N:13,14,15,16,11,12,7,10,8,9,4,5,2,3,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;s4;s1s3s5;s2;s7;s8;s3s9;s4;s5;s8;s9;s11;s12s15;s7;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.607598 0.000000 2.484401 1.424505 0.000000 3.610430 1.488644 2.364982 0.000000 2.485398 2.364773 2.390667 1.427721 0.000000 1.262927 2.385460 1.503257 2.389521 1.508135 0.000000 4.873319 1.403491 2.444397 2.640812 3.744983 3.712818 0.000000 5.268437 2.448567 2.818745 3.892248 4.759950 4.305235 1.424495 0.000000 4.572605 2.845439 2.442072 4.311368 4.776059 3.889071 2.476736 1.433022 0.000000 3.170903 2.462384 1.402057 3.701376 3.770824 2.630393 2.844174 2.462818 1.420919 0.000000 4.881744 2.640750 3.746103 1.405602 2.453709 3.721953 3.359419 4.762663 5.460640 5.034061 0.000000 3.163112 3.704911 3.769250 2.472058 1.402308 2.630971 5.039162 6.134949 6.175162 5.122879 2.868165 0.000000 6.779226 3.833063 4.335810 5.180854 6.191181 5.819684 2.543177 1.517073 2.557801 3.855516 5.819716 7.536134 0.000000 5.635268 4.363164 3.832684 5.826134 6.214837 5.175808 3.869435 2.562804 1.517726 2.547347 6.973081 7.601476 2.967615 0.000000 5.249521 3.876100 4.739645 2.429958 2.798155 4.288865 4.754447 6.137707 6.720937 6.112425 1.421581 2.459351 7.237171 8.238538 0.000000 4.559656 4.291122 4.755433 2.826254 2.422632 3.876574 5.443462 6.717922 7.025658 6.155095 2.472161 1.419830 7.986025 8.514372 1.416102 0.000000 5.784493 2.181157 3.447532 2.966433 4.289539 4.566126 1.096404 2.178837 3.463250 3.940462 3.210510 5.437614 2.730578 4.739952 4.627016 5.565388 0.000000 2.997681 3.451525 2.166646 4.529066 4.299307 2.914675 3.939882 3.461572 2.189964 1.095818 5.912461 5.541725 4.744448 2.762403 6.869897 6.721849 5.036219 0.000000 5.793285 2.971691 4.293441 2.186767 3.457500 4.575618 3.217858 4.634559 5.584022 5.432689 1.095581 3.963640 5.444568 7.051115 2.186580 3.460364 2.717671 6.412370 0.000000 2.992937 4.533029 4.299674 3.461971 2.171359 2.919012 5.916250 6.893366 6.741508 5.545376 3.963099 1.095042 8.348319 8.084885 3.459696 2.199147 6.416098 5.764531 5.058620 0.000000 7.329845 4.033130 4.845610 5.188519 6.373428 6.257545 2.632200 2.176740 3.478840 4.639191 5.563132 7.638830 1.102761 4.060715 6.978619 7.893332 2.352641 5.616728 4.998404 8.543471 0.000000 7.217899 4.491049 4.853527 5.855782 6.801055 6.334159 3.285945 2.181462 2.878150 4.217014 6.530612 8.154443 1.107196 2.924820 7.934817 8.650022 3.508099 4.990671 6.172048 8.928864 1.786414 0.000000 7.218060 4.490242 4.853479 5.854629 6.800283 6.333984 3.284871 2.181450 2.879325 4.217772 6.528991 8.153525 1.107216 2.927441 7.933195 8.648710 3.506359 4.991808 6.170131 8.928163 1.786377 1.774026 0.000000 6.347824 4.881323 4.490270 6.344682 6.822300 5.852938 4.233110 2.887832 2.184103 3.290102 7.416136 8.208008 2.930426 1.107240 8.714204 9.063591 4.985512 3.538962 7.408022 8.727440 3.994099 3.044124 2.477650 0.000000 6.344824 4.880947 4.488651 6.344020 6.820675 5.850664 4.234148 2.889642 2.183985 3.288130 7.416011 8.206207 2.934522 1.107278 8.713671 9.062324 4.987247 3.535950 7.408611 8.725142 3.997338 2.479105 3.052359 1.775312 0.000000 5.385763 4.871549 4.035756 6.256544 6.405025 5.176030 4.650502 3.479812 2.174112 2.636814 7.511991 7.741978 4.059657 1.102685 8.685946 8.791014 5.613785 2.388161 7.726590 8.083701 5.145256 3.988910 3.990270 1.785446 1.785403 0.000000 6.339198 4.800085 5.773500 3.422805 3.894063 5.383484 5.506399 6.922923 7.634785 7.124180 2.179723 3.447576 7.892283 9.149391 1.095953 2.175070 5.191718 7.921990 2.508102 4.362051 7.502194 8.598016 8.596171 9.583699 9.583471 9.658934 0.000000 5.313246 5.384895 5.794111 3.921387 3.419895 4.798486 6.533441 7.813176 8.101679 7.186234 3.458437 2.184517 9.074796 9.581795 2.177527 1.095257 6.618019 7.692256 4.355506 2.538953 8.957527 9.736498 9.735146 10.136494 10.135089 9.822474 2.496943 0.000000 C15H12O 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 0 196.15989999999994 AuxInfo=1/0/N:13,14,15,16,11,12,7,10,8,9,4,5,2,3,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:28O1C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;s4;s1s3s5;s2;s7;s8;s3s9;s4;s5;s8;s9;s11;s12s15;s7;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1308557 0.3524986 0.2696424 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= 7260 NPrTT= 37500 LenC2= 6658 LenP2D= 22574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.00D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.921497064670 -653.005149868124 -0.083652803454 -653.053631111558 -0.048481243433 -652.644922202541 0.408708909017 -653.137561138402 -0.492638935862 -653.169726924101 -0.032165785699 -653.170601090249 -0.000874166148 -653.170675625641 -0.000074535392 -653.170693687807 -0.000018062166 -653.170703822114 -0.000010134307 -653.170702113067 0.000001709047 -653.170704253412 -0.000002140345 -653.170704194432 0.000000058980 -653.170704279626 -0.000000085194 -653.170704280643 -0.000000001017 -653.170704280739 -0.000000000096 -653.170704280729 0.000000000010 -653.170704280734 -0.000000000005 -653.170704281 18 6.498294319476e+02 -3.460854838291e+03 1.186602308917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022801. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.16D-15 1.15D-09 XBig12= 7.57D+02 1.78D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.16D-15 1.15D-09 XBig12= 1.76D+02 2.01D+00. 84 vectors produced by pass 2 Test12= 8.16D-15 1.15D-09 XBig12= 1.12D+00 1.26D-01. 84 vectors produced by pass 3 Test12= 8.16D-15 1.15D-09 XBig12= 6.70D-04 3.53D-03. 62 vectors produced by pass 4 Test12= 8.16D-15 1.15D-09 XBig12= 7.06D-08 4.09D-05. 12 vectors produced by pass 5 Test12= 8.16D-15 1.15D-09 XBig12= 9.05D-12 7.40D-07. 2 vectors produced by pass 6 Test12= 8.16D-15 1.15D-09 XBig12= 3.95D-15 8.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.736 -2.915 179.944 -0.008 0.003 70.919 514.568 2.609 435.729 -0.013 0.004 110.788 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1523.100S Sat Mar 3 12:42:57 2018 -18.75655 -9.98706 -9.92980 -9.92735 -9.92473 -9.92414 -9.92188 -9.91922 -9.91874 -9.91692 -9.91577 -9.91534 -9.91479 -9.91226 -9.90303 -9.89983 -0.94650 -0.81648 -0.78417 -0.74380 -0.70602 -0.69307 -0.68164 -0.64755 -0.62449 -0.58893 -0.56503 -0.53599 -0.52316 -0.50314 -0.45292 -0.44477 -0.44152 -0.40473 -0.40249 -0.39767 -0.39747 -0.38663 -0.37952 -0.37809 -0.36274 -0.36261 -0.35099 -0.34340 -0.32898 -0.32530 -0.32086 -0.31401 -0.30932 -0.30117 -0.25819 -0.23877 -0.23164 -0.20304 -0.20257 -0.11525 -0.06782 -0.03753 -0.01027 0.00988 0.07194 0.08800 0.09652 0.10527 0.10598 0.11483 0.12038 0.12323 0.12628 0.13142 0.13726 0.13734 0.15317 0.16208 0.17479 0.18541 0.19049 0.19800 0.20068 0.20860 0.22243 0.23054 0.24307 0.25678 0.25973 0.26076 0.26801 0.26986 0.27442 0.28331 0.29368 0.29704 0.30372 0.31817 0.32436 0.33692 0.34365 0.34706 0.35508 0.35510 0.36405 0.37340 0.37406 0.38777 0.39199 0.39599 0.39775 0.40162 0.40840 0.41655 0.41901 0.42107 0.42654 0.45533 0.45664 0.47387 0.48990 0.49610 0.51094 0.53227 0.53789 0.53901 0.54917 0.54994 0.55838 0.59828 0.60418 0.62505 0.64172 0.64457 0.66003 0.70237 0.72196 0.78126 0.78484 0.79869 0.82284 0.83685 0.84307 0.86446 0.87337 0.90510 0.93554 0.96134 0.98393 0.99750 1.00413 1.02602 1.02913 1.03902 1.06893 1.07651 1.09519 1.13078 1.13533 1.14548 1.17516 1.17915 1.20141 1.21629 1.22848 1.25258 1.28324 1.35427 1.36379 1.40209 1.45773 1.71035 22.25064 22.43891 22.49568 22.57227 22.58646 22.60072 22.62844 22.63558 22.65265 22.68529 22.70268 22.72894 22.74129 22.78426 22.81945 41.55634 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 O 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 -0.158260 0.295880 0.205013 0.265715 0.227333 -0.313141 -0.601713 0.359374 0.354480 -0.623396 -0.396904 -0.421238 -0.821103 -0.818430 -0.222248 -0.234095 0.247201 0.278040 0.245561 0.278726 0.233415 0.230805 0.230897 0.227691 0.227849 0.238630 0.229304 0.234614 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 O C C C C C C C C C C C C C C C -0.158260 0.295880 0.205013 0.265715 0.227333 -0.313141 -0.354512 0.359374 0.354480 -0.345356 -0.151343 -0.142511 -0.125985 -0.124261 0.007056 0.000519 0.00000 -7.03563238e-01 -1.59218364e+00 2.21479865e-04 2.73735872e+02 -2.91529901e+00 1.79943501e+02 -7.90837263e-03 2.66470875e-03 7.09190443e+01 -5.9468 -5.9404 -0.0008 -0.0005 -0.0004 5.7561 72.5788 90.7916 112.1262 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 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 72.5759 90.7895 112.1040 139.6749 156.1148 162.8056 203.4170 238.0914 255.5689 291.7725 344.5119 349.7841 370.3205 419.1462 441.8050 483.1518 522.0692 529.3214 583.8263 612.4330 631.1960 691.7187 693.2779 727.4844 744.4242 754.8902 785.5706 834.6853 869.0878 891.2346 907.1586 931.1140 967.0822 973.4287 995.5925 1001.7324 1004.2801 1025.9978 1028.9963 1051.8723 1068.9218 1107.8744 1163.8978 1169.5563 1182.0210 1202.4624 1252.1371 1261.0605 1298.3958 1361.6174 1391.4685 1402.5158 1405.1451 1419.2358 1447.1207 1454.1232 1460.2342 1474.5874 1475.7370 1479.3136 1489.8073 1591.1062 1597.9379 1602.2486 1623.1080 1638.9735 2968.6018 2970.3020 3039.0180 3043.4419 3085.5409 3088.5662 3125.1585 3128.1972 3139.6237 3140.3629 3150.7531 3166.4874 3.8923 3.6716 1.0415 4.5583 4.2905 1.2410 2.7843 3.5467 7.7316 2.5673 4.0794 4.3702 4.9108 3.1361 2.9104 4.1980 4.3163 5.5138 6.5137 3.7445 6.0963 3.5708 6.6977 6.3501 4.1443 1.4692 2.7581 2.8145 6.0397 1.3377 1.6325 1.5495 1.4838 2.6603 1.3559 1.6423 1.8055 1.9131 1.4693 1.6671 3.2974 2.1739 1.7152 2.0738 1.8478 2.5365 1.7039 1.7145 2.0793 6.9096 1.2329 2.3365 1.4184 3.9183 2.4834 2.2904 1.0471 1.5165 1.0458 1.1946 2.8546 8.5359 8.1273 7.1531 7.6463 9.6394 1.0376 1.0386 1.0967 1.0966 1.0985 1.0977 1.0909 1.0867 1.0917 1.0903 1.0947 1.1003 0.0121 0.0178 0.0077 0.0524 0.0616 0.0194 0.0679 0.1185 0.2975 0.1288 0.2853 0.3150 0.3968 0.3246 0.3347 0.5774 0.6931 0.9102 1.3081 0.8275 1.4310 1.0066 1.8967 1.9801 1.3532 0.4933 1.0028 1.1553 2.6878 0.6260 0.7915 0.7915 0.8176 1.4852 0.7919 0.9709 1.0729 1.1866 0.9166 1.0868 2.2198 1.5721 1.3689 1.6713 1.5211 2.1608 1.5740 1.6065 2.0653 7.5477 1.4065 2.7079 1.6500 4.6501 3.0641 2.8535 1.3155 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