Gaussian 09 GINC-KIMIK2029 CBGUSER 000096894 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.17329999999987 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,17,18,7,16,5,6,4,8,9,2,3,1/E:(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1/rA:24O1N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHH/rB:;;;s4;s4;s4;s5;s1s6s8;s5;s6;s7;s7;s10s12;s11s13;s8;s2s16;s3s16;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11401.inp" -scrdir="/scratch/" chk=000096894.chk nprocshared=4 mem=7GB #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 000096894 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R24 R25 R26 1 2 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 16 16 9 17 18 5 6 7 8 10 9 11 12 13 9 16 14 19 15 20 14 21 15 22 23 24 17 18 1.2112 1.1604 1.1606 1.3838 1.381 1.3952 1.4632 1.3831 1.4744 1.3803 1.4082 1.4106 1.5006 1.3338 1.4041 1.0789 1.4021 1.0839 1.4097 1.0871 1.4119 1.0874 1.0874 1.0873 1.4284 1.4282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 8 4 4 9 4 4 12 5 5 9 1 1 6 5 5 14 6 6 15 7 7 14 7 7 15 10 10 12 11 11 13 8 8 17 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 7 7 8 10 10 9 11 11 12 13 13 9 16 16 6 8 8 14 19 19 15 20 20 14 21 21 15 22 22 12 23 23 13 24 24 17 18 18 113.0859 124.0451 122.869 106.5738 119.6763 133.7498 108.469 121.3961 130.1349 116.2518 116.3918 127.3565 107.7451 128.8373 123.4176 127.257 128.6168 104.1261 118.4079 124.2862 117.3059 117.4947 121.7646 120.7407 120.2853 120.4037 119.311 120.514 120.2871 119.1989 121.3336 119.4455 119.2209 121.3345 119.4489 119.2166 119.8771 119.8853 120.2376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 2 3 2 3 17 18 17 18 16 16 16 16 1 10 1 10 -1 -1 -2 -2 179.8794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8985 179.9824 180.0046 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 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 4 4 13 13 4 4 12 12 5 5 16 16 5 5 9 9 5 5 19 19 6 6 20 20 7 7 21 21 7 7 22 22 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 8 10 8 10 9 11 9 11 12 13 12 13 9 16 9 16 14 19 14 19 1 8 1 8 15 20 15 20 14 21 14 21 15 22 15 22 1 6 1 6 17 18 17 18 12 23 12 23 13 24 13 24 10 23 10 23 11 24 11 24 -0.0137 -179.9562 179.976 0.0336 0.0222 179.9903 -179.9676 0.0004 -0.0228 -179.9987 179.966 -0.0099 -0.0001 179.9916 179.9306 -0.0776 -0.0231 179.9749 -179.9467 0.0513 179.9456 -0.0205 -0.0187 -179.9848 0.0047 -179.9864 179.9651 -0.026 0.0031 -179.9855 179.976 -0.0126 0.0144 179.9962 -179.9585 0.0234 -179.953 0.0124 0.0546 -179.9799 -179.9968 0.0501 -0.0062 -179.9593 0.0047 -179.9981 -179.9935 0.0037 0.0 -179.9949 179.9912 -0.0037 0.0053 -179.9918 179.9941 -0.0031 -0.0099 179.985 -179.9919 0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 144 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= 7260 NPrTT= 38622 LenC2= 6629 LenP2D= 22981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.63D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00932 0.01200 0.01714 0.01715 0.01725 0.01886 0.01908 0.01940 0.01970 0.01984 0.01995 0.02000 0.02001 0.02042 0.02106 0.02130 0.02183 0.02209 0.02294 0.02965 0.02965 0.06858 0.07908 0.14086 0.15793 0.16000 0.16001 0.16006 0.16008 0.18920 0.22071 0.22270 0.23431 0.23885 0.24557 0.24964 0.25007 0.25037 0.26460 0.28846 0.30584 0.33650 0.34535 0.35114 0.35125 0.35139 0.35168 0.35569 0.36430 0.37937 0.40514 0.41098 0.41341 0.41853 0.42808 0.43403 0.44449 0.44795 0.45822 0.46547 0.47944 0.48474 0.60938 0.92417 1.17004 1.27564 RFO step: Lambda=-8.90475535D-07. 1 2 0.00068063 0.00000035 0.00000023 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 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 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 2.37643 2.26043 2.26106 2.71875 2.69115 2.68678 2.77615 2.65387 2.81742 2.63999 2.71365 2.71482 2.91531 2.61857 2.70876 2.06574 2.70935 2.06796 2.65654 2.07104 2.65886 2.07129 2.06921 2.06938 2.72232 2.71954 1.96953 2.16467 2.14898 1.86422 2.06383 2.35514 1.87214 2.09396 2.31709 2.03061 2.02886 2.22372 1.87390 2.26867 2.14062 2.24550 2.19270 1.84498 2.07041 2.13018 2.08259 2.05957 2.11524 2.10837 2.09571 2.09361 2.09386 2.10455 2.08794 2.09070 2.14114 2.06307 2.07898 2.13045 2.07348 2.07925 2.16344 2.11399 2.00575 3.23179 3.12850 3.14157 3.14152 -0.00001 3.14159 -3.14159 0.00001 0.00001 -3.14158 -3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00001 0.00000 -3.14157 3.14159 0.00002 0.00000 3.14158 -3.14159 -0.00001 -3.14159 -0.00001 0.00001 3.14159 0.00000 -3.14159 3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 -0.00001 3.14158 0.00001 -0.00003 3.14158 3.14157 -0.00002 0.00000 -3.14159 0.00000 -3.14159 -3.14158 0.00001 0.00001 -3.14158 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00000 0.00014 0.00028 0.00023 0.00001 0.00012 0.00010 0.00009 0.00003 0.00019 -0.00001 0.00008 0.00001 0.00019 0.00003 0.00007 0.00011 0.00006 0.00006 0.00010 0.00002 0.00008 0.00001 0.00002 0.00002 0.00002 0.00004 0.00007 -0.00007 0.00000 -0.00005 0.00011 -0.00007 -0.00001 0.00004 -0.00003 0.00001 -0.00004 0.00003 0.00007 -0.00023 0.00016 -0.00006 0.00015 -0.00009 -0.00005 0.00005 0.00000 -0.00005 0.00002 0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00013 0.00013 0.00012 0.00013 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 0.00014 0.00012 -0.00022 -0.00027 0.00025 0.00017 -0.00007 0.00053 -0.00007 -0.00004 -0.00016 0.00043 -0.00007 0.00000 0.00007 -0.00009 0.00001 0.00005 0.00001 0.00008 0.00001 0.00004 0.00002 0.00012 -0.00025 0.00022 -0.00007 -0.00015 -0.00009 0.00030 -0.00021 0.00013 0.00044 -0.00057 -0.00013 -0.00019 0.00033 0.00015 -0.00059 0.00044 -0.00007 0.00048 -0.00041 -0.00026 0.00025 0.00001 -0.00033 -0.00009 0.00042 0.00006 0.00019 -0.00025 0.00020 0.00005 -0.00024 0.00011 0.00003 -0.00014 0.00003 0.00025 -0.00029 -0.00078 0.00023 0.00054 0.00024 0.00151 0.00001 0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 0.00011 0.00010 0.00020 0.00039 0.00007 0.00014 0.00012 0.00013 0.00007 0.00020 0.00016 0.00023 0.00019 0.00016 0.00020 0.00019 0.00012 0.00018 0.00006 0.00011 0.00002 0.00002 0.00003 0.00000 0.00024 0.00006 -0.00016 0.00010 -0.00008 0.00012 -0.00004 -0.00009 -0.00017 0.00026 0.00013 0.00000 -0.00013 0.00007 -0.00025 0.00018 -0.00016 0.00013 0.00003 -0.00001 0.00006 -0.00005 0.00006 0.00009 -0.00015 -0.00003 -0.00001 0.00004 -0.00007 -0.00004 0.00011 -0.00004 0.00005 -0.00001 0.00007 -0.00013 0.00005 0.00049 -0.00045 -0.00004 0.00069 0.00024 0.00004 0.00019 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00026 0.00022 -0.00002 0.00011 0.00033 0.00031 0.00005 0.00066 -0.00001 0.00016 0.00000 0.00066 0.00012 0.00016 0.00027 0.00011 0.00013 0.00022 0.00006 0.00019 0.00003 0.00006 0.00005 0.00012 -0.00001 0.00028 -0.00023 -0.00005 -0.00017 0.00042 -0.00025 0.00004 0.00027 -0.00031 -0.00001 -0.00019 0.00020 0.00022 -0.00085 0.00062 -0.00022 0.00060 -0.00038 -0.00027 0.00031 -0.00004 -0.00027 0.00000 0.00026 0.00003 0.00019 -0.00021 0.00013 0.00001 -0.00014 0.00007 0.00008 -0.00015 0.00011 0.00013 -0.00024 -0.00029 -0.00022 0.00051 0.00093 0.00175 0.00005 0.00022 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00003 0.00005 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 2.37648 2.26069 2.26128 2.71873 2.69126 2.68710 2.77646 2.65392 2.81808 2.63998 2.71381 2.71482 2.91596 2.61869 2.70893 2.06602 2.70946 2.06809 2.65676 2.07110 2.65906 2.07133 2.06927 2.06944 2.72243 2.71952 1.96982 2.16444 2.14893 1.86405 2.06424 2.35489 1.87218 2.09423 2.31677 2.03060 2.02867 2.22392 1.87413 2.26782 2.14124 2.24528 2.19331 1.84460 2.07014 2.13049 2.08256 2.05930 2.11525 2.10864 2.09574 2.09380 2.09365 2.10468 2.08795 2.09056 2.14121 2.06315 2.07883 2.13056 2.07361 2.07902 2.16315 2.11378 2.00626 3.23272 3.13025 3.14162 3.14174 0.00000 -3.14159 3.14158 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00000 -3.14158 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 3.14157 0.00001 -0.00002 -3.14158 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14157 -0.00002 0.00003 3.14158 3.14159 0.00000 -0.00001 3.14158 0.00000 -3.14159 -3.14159 0.00000 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| 0.000277 0.000065 0.003353 0.000681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.386596e-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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 15 16 16 9 17 18 5 6 7 8 10 9 11 12 13 9 16 14 19 15 20 14 21 15 22 23 24 17 18 1.2576 1.1962 1.1965 1.4387 1.4241 1.4218 1.4691 1.4044 1.4909 1.397 1.436 1.4366 1.5427 1.3857 1.4334 1.0931 1.4337 1.0943 1.4058 1.0959 1.407 1.0961 1.095 1.0951 1.4406 1.4391 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 4 4 8 4 4 9 4 4 12 5 5 9 1 1 6 5 5 14 6 6 15 7 7 14 7 7 15 10 10 12 11 11 13 8 8 17 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 7 7 8 10 10 9 11 11 12 13 13 9 16 16 6 8 8 14 19 19 15 20 20 14 21 21 15 22 22 12 23 23 13 24 24 17 18 18 112.846 124.0264 123.1275 106.8118 118.2486 134.9396 107.2656 119.9751 132.7592 116.3453 116.245 127.4097 107.3667 129.985 122.6483 128.6576 125.6326 105.7098 118.626 122.0502 119.3238 118.0048 121.1945 120.8007 120.0755 119.9551 119.9694 120.5819 119.63 119.7881 122.6782 118.205 119.1168 122.0658 118.8019 119.1324 123.9561 121.1229 114.9209 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 2 3 2 17 18 17 16 16 16 1 10 1 -1 -1 -2 185.1678 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 179.2497 179.9986 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 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 4 4 13 13 4 4 12 12 5 5 16 16 5 5 9 9 5 5 19 19 6 6 20 20 7 7 21 21 7 7 22 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 8 10 8 10 9 11 9 11 12 13 12 13 9 16 9 16 14 19 14 19 1 8 1 8 15 20 15 20 14 21 14 21 15 22 15 22 1 6 1 6 17 18 17 18 12 23 12 23 13 24 13 24 10 23 10 23 11 24 11 -0.0005 -180.0003 180.0003 0.0004 0.0008 180.0004 -179.9999 -0.0003 -0.0004 -180.0004 180.0004 0.0003 -0.0001 -179.9988 -180.0002 0.001 -0.0001 179.9992 -179.9999 -0.0006 180.0003 -0.0008 0.0007 -180.0004 -0.0001 -179.9996 -180.0006 0.0 0.0002 180.0003 180.0002 0.0004 0.0 -180.0004 -180.0001 -0.0005 -180.0005 0.0005 -0.0016 179.9994 179.9988 -0.0013 0.0002 180.0001 -0.0001 -179.9999 -179.9995 0.0007 0.0005 180.0005 179.9999 -0.0001 0.0001 -180.0001 179.9999 -0.0002 -0.0004 179.9996 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:14,15,12,13,10,11,17,18,7,16,5,6,4,8,9,2,3,1/E:(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1/rA:24O1N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHH/rB:;;;s4;s4;s4;s5;s1s6s8;s5;s6;s7;s7;s10s12;s11s13;s8;s2s16;s3s16;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.078171 0.000000 5.574881 4.491535 0.000000 3.488194 5.604889 5.088370 0.000000 3.574734 4.897534 3.708247 1.383827 0.000000 2.408976 5.060704 5.700160 1.381001 2.306694 0.000000 4.779228 6.998544 6.041991 1.395179 2.454235 2.438248 0.000000 2.446935 3.451808 3.452135 2.282782 1.463201 2.346427 3.635092 0.000000 1.211197 3.587927 4.912040 2.317582 2.393991 1.474425 3.659781 1.500607 0.000000 4.924230 5.824315 3.371547 2.392281 1.383064 3.594948 2.850031 2.617755 3.764772 0.000000 3.098750 6.077767 7.080178 2.408007 3.604481 1.380309 2.857274 3.709141 2.588990 4.790099 0.000000 5.861701 7.676836 5.823777 2.380645 2.795186 3.678242 1.408172 4.225153 4.672391 2.453015 4.259398 0.000000 5.157405 7.776731 7.370545 2.384488 3.692114 2.773618 1.410564 4.632755 4.226035 4.254076 2.453191 2.526484 0.000000 5.911930 7.166902 4.629125 2.736396 2.394201 4.112523 2.443817 3.825515 4.704479 1.404119 5.038060 1.409663 3.784047 0.000000 4.470717 7.375957 7.806049 2.747810 4.124857 2.378669 2.450607 4.653388 3.806579 5.035645 1.402095 3.787730 1.411872 4.885322 0.000000 2.995736 2.588765 2.588842 3.585243 2.523411 3.633383 4.894216 1.333770 2.497064 3.256270 4.962219 5.301415 5.955101 4.628422 5.974454 0.000000 2.756923 1.160407 3.531530 4.630865 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13248 0.85913 0.97902 0.85422 1.29733 1.14555 0.94783 0.33026 0.22321 0.32406 1.16042 0.82956 0.95429 0.76446 0.93864 0.97386 0.80590 0.17331 0.15944 0.20021 1.16039 0.82960 0.94919 0.76671 0.84519 1.06652 0.81835 0.19065 0.14937 0.20877 1.17419 0.81345 0.75685 0.43567 0.95870 0.95690 0.76794 0.03594 0.05869 0.21583 1.17421 0.81368 0.75352 0.37541 0.91463 0.94706 0.80652 -0.18173 -0.13179 0.20577 1.17422 0.81362 0.75456 0.40069 0.92681 0.94330 0.79735 -0.10780 -0.26812 0.22110 1.17425 0.81377 0.75958 0.37325 0.93752 0.94068 0.78324 -0.30311 -0.17146 0.19374 1.17436 0.81352 0.75926 0.47500 0.94140 0.92710 0.74160 -0.16023 -0.10970 0.20951 1.17446 0.81354 0.78928 0.30105 0.93396 0.89198 0.71225 0.34650 0.20847 0.16618 1.17432 0.81394 0.75562 0.55355 0.95965 0.94259 0.73900 0.15149 0.02342 0.21660 1.17434 0.81394 0.75612 0.56526 0.92824 0.97441 0.73073 0.09304 0.19989 0.20390 1.17438 0.81396 0.75486 0.57098 0.95044 0.92536 0.73871 0.21030 0.06882 0.23284 1.17438 0.81396 0.75582 0.55622 0.94792 0.92567 0.73830 0.15767 0.12596 0.23344 1.17439 0.81408 0.75541 0.52866 0.91538 0.95373 0.74728 -0.02546 0.15941 0.23947 1.17439 0.81411 0.75706 0.51840 0.93884 0.92885 0.74847 0.06813 0.02882 0.24069 1.17414 0.81396 0.74711 0.39836 0.95371 0.87417 0.86185 -0.15403 0.02665 0.17513 1.17447 0.81354 0.77901 0.25507 0.87294 0.89414 0.81339 0.20669 0.17289 0.20145 1.17450 0.81347 0.78126 0.30022 0.81983 0.94414 0.81010 0.23720 0.15111 0.20248 0.51754 0.20289 0.51610 0.19463 0.51792 0.22754 0.51771 0.22901 0.51748 0.23844 0.51782 0.23774 7.9173 2.2806 0.0011 8.2392 -105.4225 -106.6919 -102.3109 -4.6046 -0.0126 -0.0069 -0.6140 -1.8835 2.4975 -4.6046 -0.0126 -0.0069 138.3153 13.6758 0.0066 81.5183 9.9025 0.0037 -17.3473 -5.3419 0.0040 0.0025 -3568.3088 -1845.2620 -106.9893 -83.7959 -0.1423 13.5239 -0.0681 0.0282 0.0159 -1010.4078 -625.5814 -343.5762 -0.0051 -0.0885 3.7584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:14,15,12,13,10,11,17,18,7,16,5,6,4,8,9,2,3,1/E:(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1/rA:24O1N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHH/rB:;;;s4;s4;s4;s5;s1s6s8;s5;s6;s7;s7;s10s12;s11s13;s8;s2s16;s3s16;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.329876 0.000000 5.657369 4.392196 0.000000 3.573517 5.861526 5.283720 0.000000 3.638918 5.067362 3.850713 1.438698 0.000000 2.479243 5.353599 5.892357 1.424094 2.385130 0.000000 4.898424 7.277908 6.266323 1.421781 2.525975 2.502513 0.000000 2.494370 3.630481 3.550270 2.334661 1.469076 2.418335 3.708316 0.000000 1.257553 3.866202 5.041669 2.347598 2.427159 1.490916 3.718041 1.542713 0.000000 5.012225 5.981008 3.563792 2.440217 1.404367 3.681818 2.899571 2.654251 3.823467 0.000000 3.225226 6.433627 7.288839 2.442889 3.690152 1.397022 2.899154 3.803563 2.646255 4.874006 0.000000 5.991078 7.925547 6.054845 2.428101 2.865668 3.768045 1.436001 4.300071 4.747475 2.491353 4.329172 0.000000 5.298373 8.106537 7.614427 2.427305 3.787684 2.836962 1.436618 4.730764 4.299062 4.329779 2.485390 2.575373 0.000000 6.016440 7.362005 4.862746 2.772050 2.440447 4.191665 2.462035 3.882088 4.767153 1.433415 5.100465 1.405778 3.825983 0.000000 4.622573 7.740783 8.033206 2.781921 4.214584 2.426561 2.469886 4.755160 3.882443 5.108544 1.433729 3.831617 1.407010 4.924256 0.000000 3.026356 2.634098 2.635563 3.694925 2.587377 3.745349 5.026480 1.385689 2.570334 3.352174 5.097950 5.436643 6.108059 4.750531 6.124902 0.000000 2.856270 1.196168 3.501718 4.789836 3.899880 4.461089 6.190273 2.495079 3.024396 4.784842 5.667388 6.764710 7.111898 6.168069 6.885343 1.440588 0.000000 4.462771 3.452569 1.196503 4.447304 3.075381 4.863169 5.592115 2.460216 3.895877 3.220089 6.256440 5.639802 6.853333 4.638302 7.115288 1.439116 2.427650 0.000000 5.512282 5.851543 2.688561 3.452163 2.190098 4.573288 3.991873 3.024280 4.430565 1.093145 5.845020 3.464790 5.422897 2.187336 6.175395 3.261651 4.681153 2.664432 0.000000 3.120985 6.449533 7.932566 3.444561 4.560539 2.175512 3.993386 4.383753 2.980250 5.831182 1.094316 5.423269 3.472772 6.161281 2.204514 5.548560 5.859114 6.830946 6.747541 0.000000 7.004640 9.021124 7.010579 3.432002 3.961258 4.684893 2.198829 5.394426 5.776643 3.476429 5.028041 1.095948 2.862411 2.171761 4.253094 6.527686 7.860594 6.676098 4.353953 6.111040 0.000000 6.389746 9.188350 8.459535 3.429510 4.704505 3.932790 2.195967 5.760250 5.393659 5.026327 3.471505 2.857088 1.096081 4.245189 2.171032 7.124239 8.176095 7.778726 6.103380 4.368048 2.709094 0.000000 7.047452 8.137736 5.113769 3.867023 3.422546 5.286045 3.450066 4.804620 5.809103 2.176533 6.178716 2.161761 4.727443 1.094979 5.918109 5.503693 6.942923 5.137640 2.486324 7.246512 2.486063 4.975840 0.000000 5.386693 8.616989 9.121178 3.876988 5.309086 3.414613 3.456166 5.798315 4.805701 6.186000 2.183480 4.729998 2.163109 5.916293 1.095069 7.152943 7.829622 8.186830 7.259248 2.521739 4.980049 2.484654 6.866863 0.000000 0.7307501 0.3586226 0.2405637 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= 188 188 188 188 188 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 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= 38622 LenC2= 6591 LenP2D= 22721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.84D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -758.644100513842 -758.692797763484 -0.048697249642 -758.776179477313 -0.083381713829 -758.338579282457 0.437600194856 -758.826412106044 -0.487832823587 -758.856788856879 -0.030376750835 -758.858238551359 -0.001449694480 -758.858337629803 -0.000099078444 -758.858350556241 -0.000012926438 -758.858354050537 -0.000003494297 -758.858386650335 -0.000032599798 -758.858386424858 0.000000225477 -758.858386870402 -0.000000445545 -758.858386891476 -0.000000021073 -758.858386926685 -0.000000035209 -758.858386928491 -0.000000001806 -758.858386928791 -0.000000000300 -758.858386928810 -0.000000000019 -758.858386928819 -0.000000000009 -758.858386929 19 7.565299229603e+02 -4.009361988696e+03 1.372063878891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.11489691e+00 8.97260291e-01 4.37256388e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.037487205 -0.060134565 -0.000039411 -0.052724799 -0.056049032 -0.000023637 -0.024634418 0.073002209 -0.000032363 0.020143305 0.000613142 0.000043680 -0.035675579 0.008134675 -0.000083218 -0.004791128 -0.030980934 -0.000003197 0.009366612 0.003327184 -0.000010664 0.031437586 0.010084586 0.000063971 0.039022198 0.039154932 0.000032638 -0.008601064 0.010429250 0.000025320 -0.005821108 -0.010063652 -0.000003666 -0.000886276 0.022327707 -0.000000817 0.012373328 -0.016755954 -0.000019433 0.022958996 0.000085407 0.000003419 0.019326133 0.013109804 0.000011905 -0.034917528 0.005965094 -0.000044831 0.035726541 0.054011541 0.000020194 0.011207608 -0.068694262 0.000057974 -0.009386890 0.002329716 0.000001709 -0.002723149 -0.006729826 -0.000000910 0.005772691 0.002387023 0.000001651 0.005433214 0.002426603 0.000000913 0.000291734 0.004730682 -0.000003822 0.004589200 -0.002711330 0.000002594 0.073002209 0.022589215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -758.881906579384 -758.882175555246 -0.000268975861 -758.882160699175 0.000014856070 -758.882180528676 -0.000019829500 -758.882182992936 -0.000002464261 -758.882216454862 -0.000033461925 -758.882216449076 0.000000005786 -758.882216531230 -0.000000082154 -758.882216643304 -0.000000112074 -758.882216666821 -0.000000023517 -758.882216669325 -0.000000002504 -758.882216669384 -0.000000000059 -758.882216669387 -0.000000000003 -758.882216669425 -0.000000000038 -758.882216669 14 7.550803115805e+02 -3.957714532133e+03 1.347100821548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13258 0.85906 0.98323 0.87092 1.27014 1.13549 0.94629 0.33832 0.24994 0.33670 1.16050 0.82953 0.96065 0.77926 0.95489 0.92810 0.79911 0.18208 0.17619 0.21348 1.16048 0.82955 0.95659 0.78231 0.84268 1.03396 0.81369 0.20227 0.15864 0.22168 1.17431 0.81356 0.75068 0.53076 0.93646 0.93175 0.75267 0.03041 0.06522 0.22519 1.17429 0.81375 0.75062 0.43029 0.89693 0.93412 0.79624 -0.18463 -0.13923 0.21486 1.17429 0.81372 0.75185 0.43693 0.91174 0.92568 0.79299 -0.12611 -0.26304 0.22678 1.17432 0.81382 0.75623 0.43036 0.92061 0.92601 0.77496 -0.30673 -0.19005 0.20101 1.17445 0.81362 0.75616 0.52966 0.91784 0.90919 0.73423 -0.15387 -0.09931 0.21214 1.17459 0.81360 0.78617 0.37852 0.91276 0.86978 0.69620 0.29595 0.19530 0.17762 1.17439 0.81398 0.75451 0.58583 0.94559 0.92847 0.73085 0.15214 0.03281 0.22056 1.17440 0.81398 0.75552 0.58606 0.91223 0.96508 0.72429 0.09154 0.19560 0.20888 1.17441 0.81399 0.75502 0.57695 0.94726 0.91428 0.73694 0.19443 0.07257 0.23475 1.17441 0.81399 0.75623 0.56234 0.93968 0.92156 0.73612 0.15193 0.11927 0.23524 1.17442 0.81411 0.75588 0.52956 0.90593 0.94939 0.74565 -0.03682 0.15460 0.24103 1.17442 0.81414 0.75688 0.52483 0.92683 0.92607 0.74715 0.07205 0.02581 0.24245 1.17421 0.81402 0.74572 0.42704 0.93146 0.86028 0.85732 -0.15312 -0.00651 0.19483 1.17455 0.81362 0.78228 0.29389 0.87411 0.86267 0.79968 0.18092 0.18366 0.20336 1.17456 0.81356 0.78267 0.34338 0.81132 0.92518 0.79732 0.23606 0.14293 0.20778 0.51133 0.21161 0.51124 0.20525 0.51334 0.23610 0.51343 0.23719 0.51386 0.24801 0.51391 0.24702 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 N N C C C C C C C C C C C C C C C H H H H H H -0.122664 0.016207 -0.001862 -0.210999 0.312752 0.355165 0.499465 0.205900 -0.300482 -0.339119 -0.427585 -0.420599 -0.410770 -0.233757 -0.210633 0.154747 -0.168734 -0.234749 0.277059 0.283518 0.250562 0.249378 0.238122 0.239075 0.00000 3.45100565e+00 9.06149551e-01 -2.59662556e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.7716 2.3032 -0.0007 9.0689 -107.7752 -105.8854 -103.5334 -4.4280 -0.0005 -0.0004 -2.0439 -0.1540 2.1979 -4.4280 -0.0005 -0.0004 175.1561 14.7864 0.0366 86.4700 9.0124 0.0002 -15.2121 -5.0654 0.0045 -0.0042 -3939.0146 -1853.5918 -109.5792 -80.9658 0.0803 24.8545 0.0347 0.1043 0.0503 -1060.1963 -677.6352 -349.9527 0.0166 0.0291 6.1854 0 -758.8822167 5.236E-9 9.251E-5 -1.5195838,-0.1145082,1.634092,-3.2921391,-0.0003518,-0.0002746 C01 [X(C15H6N2O1)] 3.4510056 0.9061496 -0.0002597 @ 0.000005261 -0.000166255 -0.000000860 -0.000243193 -0.000143411 0.000000927 -0.000136149 0.000195537 -0.000002843 -0.000151604 -0.000059001 0.000001728 0.000155436 0.000194611 -0.000000122 0.000244903 -0.000046191 -0.000001479 0.000080004 0.000036125 0.000000083 -0.000008007 -0.000034077 -0.000002545 -0.000161945 -0.000081028 0.000003347 -0.000095160 -0.000059473 -0.000000807 -0.000061333 -0.000033266 -0.000000862 0.000085057 -0.000004089 -0.000000173 0.000004498 0.000041468 -0.000000751 -0.000035211 0.000052200 0.000000177 -0.000011054 -0.000019935 0.000000431 -0.000185273 0.000092450 -0.000000957 0.000294898 0.000058620 -0.000001730 0.000255246 -0.000107936 0.000005217 -0.000076665 0.000085929 0.000000626 -0.000013977 -0.000054303 0.000000198 0.000009117 0.000030583 0.000000157 0.000008855 0.000003239 0.000000161 0.000013214 0.000018376 -0.000000140 0.000023080 -0.000000173 0.000000218 224.17329999999987 AuxInfo=1/0/N:14,15,12,13,10,11,17,18,7,16,5,6,4,8,9,2,3,1/E:(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1/rA:24O1N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHH/rB:;;;s4;s4;s4;s5;s1s6s8;s5;s6;s7;s7;s10s12;s11s13;s8;s2s16;s3s16;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000096894 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C15H6N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,17,18,7,16,5,6,4,8,9,2,3,1/E:(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1/rA:24O1N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHH/rB:;;;s4;s4;s4;s5;s1s6s8;s5;s6;s7;s7;s10s12;s11s13;s8;s2s16;s3s16;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11903.inp" -scrdir="/scratch/" chk=000096894-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 000096894 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000293 0.000092 0.003187 0.000875 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.597171e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1096.6511532192 192 456 192 59 59 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 0 224.17329999999987 AuxInfo=1/0/N:14,15,12,13,10,11,17,18,7,16,5,6,4,8,9,2,3,1/E:(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1/rA:24O1N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHH/rB:;;;s4;s4;s4;s5;s1s6s8;s5;s6;s7;s7;s10s12;s11s13;s8;s2s16;s3s16;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.329876 0.000000 5.657369 4.392196 0.000000 3.573517 5.861525 5.283720 0.000000 3.638918 5.067362 3.850713 1.438698 0.000000 2.479244 5.353599 5.892356 1.424093 2.385130 0.000000 4.898425 7.277908 6.266323 1.421781 2.525975 2.502513 0.000000 2.494370 3.630480 3.550270 2.334661 1.469076 2.418335 3.708317 0.000000 1.257553 3.866202 5.041669 2.347598 2.427160 1.490916 3.718041 1.542714 0.000000 5.012226 5.981008 3.563792 2.440217 1.404367 3.681818 2.899571 2.654251 3.823467 0.000000 3.225227 6.433626 7.288839 2.442889 3.690152 1.397022 2.899155 3.803563 2.646254 4.874006 0.000000 5.991079 7.925547 6.054845 2.428102 2.865668 3.768046 1.436001 4.300071 4.747476 2.491352 4.329173 0.000000 5.298374 8.106537 7.614427 2.427305 3.787685 2.836962 1.436619 4.730765 4.299062 4.329780 2.485390 2.575373 0.000000 6.016440 7.362005 4.862746 2.772050 2.440448 4.191665 2.462034 3.882089 4.767153 1.433416 5.100465 1.405777 3.825983 0.000000 4.622574 7.740783 8.033206 2.781921 4.214585 2.426562 2.469887 4.755161 3.882443 5.108544 1.433729 3.831618 1.407010 4.924257 0.000000 3.026356 2.634098 2.635563 3.694925 2.587378 3.745349 5.026480 1.385689 2.570335 3.352174 5.097951 5.436643 6.108059 4.750531 6.124903 0.000000 2.856270 1.196168 3.501718 4.789835 3.899880 4.461089 6.190273 2.495079 3.024396 4.784842 5.667388 6.764710 7.111898 6.168069 6.885344 1.440587 0.000000 4.462771 3.452570 1.196502 4.447304 3.075381 4.863169 5.592115 2.460216 3.895878 3.220089 6.256440 5.639802 6.853333 4.638302 7.115288 1.439116 2.427650 0.000000 5.512282 5.851542 2.688561 3.452163 2.190098 4.573287 3.991873 3.024280 4.430566 1.093145 5.845020 3.464790 5.422898 2.187336 6.175396 3.261651 4.681153 2.664432 0.000000 3.120986 6.449532 7.932566 3.444561 4.560540 2.175512 3.993387 4.383753 2.980250 5.831182 1.094316 5.423270 3.472772 6.161281 2.204514 5.548560 5.859114 6.830946 6.747541 0.000000 7.004640 9.021124 7.010579 3.432002 3.961259 4.684893 2.198829 5.394427 5.776643 3.476429 5.028041 1.095948 2.862412 2.171761 4.253095 6.527686 7.860594 6.676098 4.353953 6.111040 0.000000 6.389747 9.188349 8.459534 3.429510 4.704505 3.932790 2.195967 5.760250 5.393659 5.026326 3.471505 2.857088 1.096080 4.245188 2.171032 7.124239 8.176095 7.778726 6.103380 4.368048 2.709094 0.000000 7.047453 8.137736 5.113768 3.867024 3.422547 5.286045 3.450066 4.804620 5.809103 2.176533 6.178717 2.161761 4.727444 1.094980 5.918110 5.503694 6.942923 5.137640 2.486324 7.246513 2.486063 4.975840 0.000000 5.386693 8.616988 9.121178 3.876988 5.309086 3.414613 3.456167 5.798314 4.805701 6.185999 2.183480 4.729998 2.163108 5.916292 1.095068 7.152943 7.829622 8.186830 7.259248 2.521739 4.980048 2.484654 6.866863 0.000000 C15H6N2O 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 0 224.17329999999987 AuxInfo=1/0/N:14,15,12,13,10,11,17,18,7,16,5,6,4,8,9,2,3,1/E:(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1,18.1/rA:24O1N1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHH/rB:;;;s4;s4;s4;s5;s1s6s8;s5;s6;s7;s7;s10s12;s11s13;s8;s2s16;s3s16;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7307501 0.3586226 0.2405637 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= 38622 LenC2= 6591 LenP2D= 22721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.84D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -758.676843009613 -758.635844526066 0.040998483547 -758.564508780226 0.071335745840 -758.604867499578 -0.040358719352 -758.868712891401 -0.263845391823 -758.871644717178 -0.002931825777 -758.880317560314 -0.008672843136 -758.881930525935 -0.001612965621 -758.882144182647 -0.000213656712 -758.882182214595 -0.000038031948 -758.882185210264 -0.000002995669 -758.882216626793 -0.000031416529 -758.882215017653 0.000001609140 -758.882216969592 -0.000001951939 -758.882216930653 0.000000038939 -758.882216995841 -0.000000065188 -758.882217005312 -0.000000009471 -758.882217006355 -0.000000001043 -758.882217006419 -0.000000000063 -758.882217006435 -0.000000000017 -758.882217006445 -0.000000000010 -758.882217006 21 7.550803103957e+02 -3.957714477668e+03 1.347100797047e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378894. IVT= 131806 IEndB= 131806 NGot= 939524096 MDV= 767739635 LenX= 767739635 LenY= 767702330 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= 18528 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254451. 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= 18528 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= 1.05D-14 1.33D-09 XBig12= 1.37D+03 1.89D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.05D-14 1.33D-09 XBig12= 3.75D+02 4.34D+00. 72 vectors produced by pass 2 Test12= 1.05D-14 1.33D-09 XBig12= 4.36D+00 2.78D-01. 72 vectors produced by pass 3 Test12= 1.05D-14 1.33D-09 XBig12= 4.13D-03 7.97D-03. 67 vectors produced by pass 4 Test12= 1.05D-14 1.33D-09 XBig12= 2.16D-06 1.81D-04. 26 vectors produced by pass 5 Test12= 1.05D-14 1.33D-09 XBig12= 2.38D-10 1.63D-06. 2 vectors produced by pass 6 Test12= 1.05D-14 1.33D-09 XBig12= 4.50D-14 2.57D-08. 2 vectors produced by pass 7 Test12= 1.05D-14 1.33D-09 XBig12= 3.46D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 385 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.720 -2.431 218.651 -0.012 0.008 64.199 700.901 -30.211 547.729 -0.033 0.023 97.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1512.700S 2017-06-28T21:39:35.000+02:00 -18.79201 -14.05032 -14.03644 -10.02488 -10.01220 -9.98504 -9.98368 -9.97140 -9.96143 -9.95819 -9.95386 -9.95161 -9.95141 -9.95117 -9.95113 -9.94930 -9.94767 -9.94739 -0.98546 -0.87368 -0.85723 -0.85348 -0.80356 -0.78591 -0.76308 -0.71611 -0.69761 -0.66742 -0.62058 -0.59573 -0.58011 -0.56467 -0.52912 -0.50255 -0.49653 -0.46987 -0.44709 -0.43927 -0.42610 -0.42563 -0.40913 -0.39703 -0.38626 -0.38440 -0.37149 -0.36897 -0.34841 -0.33819 -0.33578 -0.33476 -0.32996 -0.32603 -0.31490 -0.31164 -0.30666 -0.27073 -0.26377 -0.23739 -0.23428 -0.16278 -0.13186 -0.07984 -0.06033 -0.03946 -0.02761 -0.02313 -0.01327 0.02801 0.05690 0.07778 0.07934 0.09003 0.09279 0.10423 0.10957 0.11012 0.11777 0.12734 0.14622 0.16295 0.17883 0.17993 0.19453 0.19578 0.21066 0.21522 0.21849 0.22050 0.23644 0.24001 0.25339 0.25495 0.27059 0.27463 0.28161 0.28289 0.28977 0.30260 0.31125 0.31854 0.32058 0.32369 0.32936 0.33739 0.34038 0.34329 0.35731 0.35799 0.36066 0.37682 0.38116 0.38357 0.38633 0.39648 0.40003 0.41188 0.41841 0.43052 0.43052 0.44115 0.44959 0.47026 0.48672 0.49613 0.50787 0.51960 0.52643 0.54554 0.55695 0.57431 0.58171 0.58821 0.59597 0.60752 0.61213 0.63378 0.63517 0.64046 0.67136 0.68444 0.68840 0.71213 0.75674 0.76315 0.78903 0.81314 0.82087 0.84334 0.86141 0.87958 0.90350 0.92943 0.93647 0.96623 0.96905 0.99286 1.00826 1.02168 1.05460 1.08870 1.10572 1.11428 1.12868 1.14049 1.16725 1.17963 1.21677 1.24441 1.26174 1.30716 1.38342 1.40127 1.42516 1.69343 22.20239 22.43868 22.45453 22.51803 22.56018 22.56740 22.59282 22.59568 22.61028 22.65005 22.66627 22.69446 22.72816 22.73669 22.78464 31.45467 31.48435 41.52592 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 N N C C C C C C C C C C C C C C C H H H H H H -0.122661 0.016208 -0.001860 -0.210993 0.312757 0.355165 0.499460 0.205909 -0.300493 -0.339118 -0.427587 -0.420599 -0.410769 -0.233755 -0.210634 0.154744 -0.168734 -0.234752 0.277059 0.283518 0.250562 0.249377 0.238121 0.239076 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C C C C C C C C C -0.122661 0.016208 -0.001860 -0.210993 0.312757 0.355165 0.499460 0.205909 -0.300493 -0.062059 -0.144069 -0.170037 -0.161392 0.004366 0.028441 0.154744 -0.168734 -0.234752 0.00000 -3.44868491e+00 9.14958501e-01 2.58761458e-04 2.94719921e+02 -2.43102901e+00 2.18650584e+02 -1.21467870e-02 7.91265701e-03 6.41990979e+01 -7.1249 -1.3588 -1.2994 -0.0009 0.0003 0.0005 55.1018 58.3712 105.9420 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 55.0980 58.3701 105.9416 130.1911 131.8421 173.9508 204.5661 229.5592 240.0532 281.7650 339.4047 394.6280 415.1552 421.0535 452.8108 453.7746 465.9474 500.9488 540.8144 570.3920 595.4855 597.6570 634.8713 670.2536 673.7572 764.4889 775.3462 789.3376 793.3853 837.3515 864.8803 869.8103 936.6657 951.4159 975.7039 996.5339 1003.1363 1024.3714 1028.2734 1065.7582 1116.4045 1180.0486 1185.4127 1199.4017 1236.3872 1244.3950 1283.7807 1364.8363 1397.8330 1424.3830 1454.8736 1462.1071 1493.3653 1564.0594 1604.3701 1611.0234 1627.2056 1638.0244 2161.1728 2174.6926 3135.9442 3136.8792 3154.5991 3158.9545 3170.8702 3179.8263 7.5713 10.7829 9.9694 8.0476 12.8142 4.0962 6.7735 10.2314 4.5261 9.8687 7.4811 7.3424 6.4686 6.9229 10.0881 5.8582 3.3251 6.7254 7.3504 7.6315 12.2222 4.3310 3.5658 8.1686 8.0888 1.4403 9.0179 1.9481 5.3160 3.3134 2.7022 7.3434 1.4559 1.4744 7.4280 1.3801 1.3957 3.0813 3.8477 2.2165 2.7720 1.3444 3.0508 1.3929 1.8699 2.5491 2.9414 2.4437 4.7931 1.9208 3.1335 7.3667 3.6996 8.9304 7.7443 7.8891 9.8176 9.7198 12.6359 12.6419 1.0881 1.0880 1.0925 1.0939 1.0982 1.0962 0.0135 0.0216 0.0659 0.0804 0.1312 0.0730 0.1670 0.3177 0.1537 0.4616 0.5078 0.6737 0.6569 0.7231 1.2187 0.7107 0.4253 0.9944 1.2667 1.4629 2.5535 0.9115 0.8468 2.1621 2.1634 0.4960 3.1941 0.7151 1.9715 1.3688 1.1909 3.2734 0.7526 0.7863 4.1664 0.8075 0.8275 1.9050 2.3970 1.4833 2.0356 1.1030 2.5258 1.1806 1.6842 2.3257 2.8561 2.6820 5.5180 2.2961 3.9078 9.2786 4.8611 12.8715 11.7447 12.0637 15.3158 15.3656 34.7723 35.2257 6.3046 6.3076 6.4058 6.4314 6.5054 6.5306 0.0518 0.1637 1.2027 1.9305 4.1920 2.1571 9.0303 0.8698 5.0086 6.0427 0.0359 3.2085 0.5284 0.7053 1.8936 2.1711 1.6603 3.1512 8.4767 2.6992 0.3209 1.8052 0.0711 0.2404 0.0296 0.3529 26.6840 72.0748 0.0224 15.3388 47.3700 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