Gaussian 09 GINC-KIMIK2079 CBGUSER 000269077 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 299.04296999999985 0 1 AuxInfo=1/0/N:14,15,12,9,11,8,13,4,3,6,10,5,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:22IO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s2s5s6;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28395.inp" -scrdir="/scratch/" chk=000269077.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 000269077 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 127 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 11 11 12 12 13 14 14 15 10 7 4 5 8 6 9 7 10 7 11 12 16 14 17 13 15 18 13 19 20 15 21 22 2.1127 1.1996 1.478 1.4343 1.3822 1.4275 1.3826 1.5138 1.3742 1.5062 1.3798 1.4115 1.0879 1.4125 1.087 1.4091 1.4125 1.0909 1.3911 1.0912 1.0923 1.3912 1.0907 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 7 4 4 7 2 2 5 3 3 12 4 4 14 1 1 5 6 6 15 8 8 13 10 10 12 9 9 15 11 11 14 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 14 14 14 15 15 15 5 8 8 6 9 9 7 10 10 7 11 11 5 6 6 12 16 16 14 17 17 5 13 13 15 18 18 13 19 19 12 20 20 15 21 21 14 22 22 108.7212 130.2595 121.0192 108.3702 131.0026 120.6272 108.8196 119.6479 131.5325 109.5699 121.1482 129.2819 128.3503 127.1306 104.5191 118.2891 121.3768 120.3341 118.0986 121.5783 120.323 122.7121 117.417 119.8709 118.158 121.0198 120.8222 121.1144 119.1463 119.7393 120.0584 119.9801 119.9615 121.2161 118.9109 119.873 120.7519 119.162 120.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 3 3 16 16 4 4 17 17 1 1 5 5 6 6 18 18 8 8 19 19 9 9 21 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 15 6 9 6 9 7 10 7 10 12 16 12 16 7 11 7 11 14 17 14 17 2 6 2 6 1 13 1 13 2 5 2 5 15 18 15 18 13 19 13 19 15 21 15 21 12 20 12 20 14 22 14 22 10 20 10 20 11 22 11 22 0.003 -179.994 -179.9976 0.0055 -0.0073 179.9935 179.9932 -0.0061 -179.9975 0.0023 0.0019 -179.9983 0.0026 -179.9957 179.9999 0.0016 179.9946 -0.0073 -0.0021 179.996 -179.9781 0.0085 0.0211 -179.9923 -179.9864 0.0068 0.0145 -179.9923 179.9801 -0.0067 -0.0217 179.9914 0.0005 -179.9993 -179.9975 0.0027 0.0014 -179.999 -179.9984 0.0012 0.0006 -179.9982 -179.9975 0.0037 179.99 -0.0102 -0.0035 179.9963 -0.0019 179.9972 179.9978 -0.0031 -0.0007 179.9995 179.9998 0.0 0.0014 -179.9977 -179.9998 0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 5356 NPrTT= 27582 LenC2= 5065 LenP2D= 17843. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 1.83D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00633 0.01203 0.01443 0.01591 0.01676 0.01719 0.01813 0.02010 0.02029 0.02068 0.02075 0.02085 0.02093 0.02130 0.02158 0.02183 0.02208 0.02216 0.02258 0.13808 0.14966 0.16000 0.16000 0.16000 0.16001 0.16006 0.16044 0.21982 0.22133 0.22527 0.23298 0.23950 0.24622 0.24938 0.25000 0.25010 0.25338 0.27161 0.30739 0.34267 0.34559 0.34680 0.34722 0.34743 0.34879 0.35064 0.35182 0.36268 0.38881 0.41107 0.41579 0.42842 0.43687 0.45387 0.46033 0.47336 0.47617 0.48650 0.50437 0.80914 RFO step: Lambda=-8.01934166D-07. 1 2 3 0.00073486 0.00000107 0.00000000 0.00000114 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 4.05793 2.38031 2.80899 2.71087 2.65145 2.68999 2.65684 2.86118 2.65183 2.84132 2.65144 2.68271 2.06890 2.68502 2.07015 2.68586 2.68100 2.06884 2.67048 2.07015 2.06698 2.67733 2.07067 2.06944 1.89631 2.27620 2.11067 1.89459 2.29220 2.09640 1.89086 2.09451 2.29782 1.90598 2.12642 2.25079 2.23286 2.21329 1.83704 2.06665 2.11795 2.09858 2.06630 2.12110 2.09579 2.13681 2.06019 2.08618 2.06191 2.10022 2.12105 2.11686 2.09170 2.07462 2.09150 2.09540 2.09628 2.11529 2.08389 2.08401 2.10006 2.09485 2.08828 0.00000 -3.14148 3.14148 -0.00001 -0.00023 3.14146 3.14147 -0.00003 -3.14146 0.00008 0.00001 3.14154 0.00023 -3.14146 -3.14146 0.00004 3.14147 -0.00007 -0.00001 -3.14155 3.14087 0.00035 -0.00083 -3.14135 3.14153 0.00003 0.00006 -3.14144 -3.14089 -0.00036 0.00081 3.14134 -0.00004 -3.14157 3.14143 -0.00009 0.00001 3.14158 -3.14152 0.00004 -0.00002 -3.14158 3.14152 -0.00004 -3.14151 0.00006 -0.00001 3.14156 0.00002 -3.14156 3.14154 -0.00003 -0.00001 -3.14159 -3.14157 0.00003 0.00001 3.14159 3.14158 -0.00004 -0.00010 -0.00008 0.00004 0.00023 -0.00013 0.00025 -0.00015 -0.00024 -0.00008 -0.00007 -0.00006 0.00006 -0.00002 0.00000 -0.00003 -0.00002 -0.00007 0.00001 -0.00013 -0.00002 0.00003 -0.00005 -0.00001 -0.00002 -0.00004 -0.00001 0.00005 -0.00009 0.00005 0.00004 0.00004 -0.00009 0.00005 0.00001 -0.00007 0.00006 0.00003 -0.00010 0.00007 -0.00001 -0.00004 0.00005 -0.00004 -0.00002 0.00006 -0.00004 0.00005 -0.00001 0.00000 -0.00008 0.00007 -0.00005 0.00005 0.00000 0.00011 0.00002 -0.00013 0.00003 0.00003 -0.00006 0.00004 0.00003 -0.00007 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00036 0.00000 0.00001 -0.00001 -0.00006 0.00003 -0.00035 0.00008 -0.00031 0.00005 -0.00015 -0.00004 -0.00014 -0.00004 -0.00013 -0.00016 -0.00003 0.00003 -0.00001 -0.00002 0.00005 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00006 0.00008 -0.00002 -0.00008 -0.00001 0.00009 -0.00003 0.00003 0.00000 -0.00005 -0.00014 0.00018 -0.00003 -0.00002 0.00005 -0.00002 -0.00003 0.00005 -0.00001 0.00008 -0.00006 -0.00003 -0.00015 0.00019 0.00003 0.00007 -0.00010 0.00005 0.00002 -0.00008 0.00004 0.00008 -0.00012 0.00001 0.00013 -0.00014 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00066 -0.00019 0.00015 0.00059 -0.00023 0.00070 -0.00029 -0.00069 -0.00018 -0.00011 -0.00012 0.00022 -0.00004 0.00006 -0.00005 0.00002 -0.00009 0.00007 -0.00029 -0.00005 0.00012 -0.00012 -0.00002 -0.00003 -0.00011 -0.00011 0.00022 -0.00025 0.00008 0.00017 0.00016 -0.00033 0.00017 0.00005 -0.00025 0.00020 0.00017 -0.00032 0.00016 0.00000 -0.00028 0.00028 -0.00015 -0.00018 0.00033 -0.00018 0.00020 -0.00002 0.00003 -0.00042 0.00039 -0.00029 0.00026 0.00002 0.00042 0.00026 -0.00067 0.00008 0.00022 -0.00029 0.00012 0.00021 -0.00032 -0.00001 -0.00060 0.00061 0.00001 0.00119 0.00079 0.00064 0.00024 -0.00076 -0.00050 -0.00008 0.00018 -0.00119 -0.00074 -0.00068 -0.00023 0.00072 0.00048 0.00007 -0.00017 0.00357 -0.00185 0.00404 -0.00138 0.00014 -0.00023 -0.00038 -0.00074 -0.00348 0.00186 -0.00397 0.00137 0.00022 -0.00010 0.00076 0.00044 -0.00009 0.00007 -0.00034 -0.00019 0.00008 -0.00006 0.00032 0.00018 -0.00029 -0.00020 0.00006 0.00015 -0.00006 -0.00014 0.00026 0.00018 0.00010 0.00001 -0.00005 -0.00014 -0.00009 0.00000 0.00005 0.00014 -0.00082 0.00017 0.00015 0.00059 -0.00024 0.00063 -0.00026 -0.00104 -0.00010 -0.00042 -0.00007 0.00007 -0.00008 -0.00009 -0.00009 -0.00012 -0.00025 0.00003 -0.00026 -0.00006 0.00010 -0.00007 -0.00004 -0.00005 -0.00013 -0.00012 0.00025 -0.00031 0.00015 0.00016 0.00008 -0.00034 0.00026 0.00002 -0.00023 0.00021 0.00012 -0.00046 0.00034 -0.00003 -0.00030 0.00033 -0.00018 -0.00021 0.00038 -0.00020 0.00028 -0.00008 0.00000 -0.00058 0.00058 -0.00026 0.00034 -0.00008 0.00047 0.00028 -0.00075 0.00012 0.00030 -0.00041 0.00013 0.00034 -0.00046 -0.00001 -0.00060 0.00060 0.00001 0.00118 0.00078 0.00064 0.00024 -0.00075 -0.00050 -0.00008 0.00017 -0.00117 -0.00073 -0.00067 -0.00022 0.00072 0.00047 0.00007 -0.00017 0.00353 -0.00183 0.00400 -0.00137 0.00013 -0.00022 -0.00038 -0.00073 -0.00344 0.00184 -0.00393 0.00136 0.00021 -0.00010 0.00075 0.00044 -0.00009 0.00006 -0.00034 -0.00019 0.00008 -0.00006 0.00032 0.00018 -0.00028 -0.00019 0.00006 0.00015 -0.00006 -0.00014 0.00026 0.00018 0.00010 0.00001 -0.00005 -0.00014 -0.00009 0.00000 0.00005 0.00014 4.05711 2.38048 2.80915 2.71146 2.65121 2.69063 2.65658 2.86014 2.65173 2.84089 2.65137 2.68277 2.06883 2.68493 2.07006 2.68574 2.68075 2.06888 2.67022 2.07009 2.06708 2.67726 2.07063 2.06939 1.89619 2.27608 2.11092 1.89427 2.29235 2.09656 1.89094 2.09417 2.29808 1.90600 2.12619 2.25099 2.23298 2.21282 1.83738 2.06662 2.11765 2.09892 2.06613 2.12089 2.09617 2.13662 2.06047 2.08609 2.06191 2.09965 2.12163 2.11660 2.09204 2.07454 2.09197 2.09569 2.09553 2.11540 2.08419 2.08360 2.10018 2.09519 2.08781 -0.00001 3.14111 -3.14111 0.00001 0.00095 -3.14095 -3.14108 0.00021 3.14098 -0.00042 -0.00007 -3.14147 -0.00095 3.14099 3.14106 -0.00019 -3.14100 0.00040 0.00007 3.14147 -3.13878 -0.00148 0.00317 3.14047 -3.14152 -0.00019 -0.00032 3.14101 3.13885 0.00148 -0.00312 -3.14049 0.00017 3.14152 -3.14100 0.00035 -0.00007 -3.14154 3.14132 -0.00015 0.00006 3.14154 -3.14135 0.00013 3.14139 -0.00013 0.00005 -3.14147 -0.00004 3.14149 -3.14139 0.00014 0.00009 -3.14158 3.14156 -0.00011 -0.00007 3.14158 -3.14155 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000254 0.000058 0.004443 0.000735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.021886e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 11 11 12 12 13 14 14 15 10 7 4 5 8 6 9 7 10 7 11 12 16 14 17 13 15 18 13 19 20 15 21 22 2.1474 1.2596 1.4865 1.4345 1.4031 1.4235 1.4059 1.5141 1.4033 1.5036 1.4031 1.4196 1.0948 1.4209 1.0955 1.4213 1.4187 1.0948 1.4132 1.0955 1.0938 1.4168 1.0958 1.0951 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 3 3 6 3 3 7 4 4 7 2 2 5 3 3 12 4 4 14 1 1 5 6 6 15 8 8 13 10 10 12 9 9 15 11 11 14 3 3 3 4 4 4 5 5 5 6 6 6 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-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 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 3 3 16 16 4 4 17 17 1 1 5 5 6 6 18 18 8 8 19 19 9 9 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 6 9 6 9 7 10 7 10 12 16 12 16 7 11 7 11 14 17 14 17 2 6 2 6 1 13 1 13 2 5 2 5 15 18 15 18 13 19 13 19 15 21 15 21 12 20 12 20 14 22 14 22 10 20 10 20 11 22 11 0.0001 180.0064 -180.0066 -0.0003 -0.013 -180.0077 -180.007 -0.0017 180.0078 0.0046 0.0004 -180.0028 0.013 180.0076 180.0075 0.0021 -180.0072 -0.0042 -0.0003 180.0027 -180.0413 0.0202 -0.0475 180.0141 -180.0035 0.0018 0.0032 180.0086 180.0403 -0.0204 0.0462 -180.0144 -0.0024 180.0015 -180.009 -0.0051 0.0008 -180.0009 180.004 0.0023 -0.0011 180.0005 -180.004 -0.0024 180.0045 0.0035 -0.0007 -180.0016 0.001 180.0022 -180.003 -0.0018 -0.0007 -179.9997 180.001 0.002 0.0007 179.9996 -180.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.04296999999985 AuxInfo=1/0/N:14,15,12,9,11,8,13,4,3,6,10,5,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:22IO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s2s5s6;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.352152 0.000000 4.421387 3.561610 0.000000 5.422175 3.554151 1.477983 0.000000 3.080558 2.446240 1.434273 2.366928 0.000000 5.039781 2.426682 2.356268 1.427491 2.388217 0.000000 3.578164 1.199555 2.397851 2.397229 1.513837 1.506191 0.000000 4.937560 4.825982 1.382245 2.595291 2.451739 3.710105 3.714035 0.000000 6.794878 4.807710 2.603314 1.382563 3.723570 2.441333 3.708985 3.278371 0.000000 2.112724 3.170474 2.428038 3.664549 1.374163 3.746785 2.634129 2.826351 4.968188 0.000000 6.173618 3.105908 3.670323 2.445262 3.746023 1.379824 2.608485 4.973134 2.845570 5.083283 0.000000 4.354509 5.213870 2.398388 3.828688 2.790342 4.705038 4.282975 1.411513 4.667656 2.425817 6.053270 0.000000 3.031652 4.553550 2.785572 4.244354 2.408892 4.726812 3.877032 2.440689 5.358431 1.409124 6.105171 1.391125 0.000000 7.678431 5.170952 3.831702 2.397138 4.709602 2.775136 4.264343 4.666658 1.412516 6.045606 2.437315 6.036111 6.617217 0.000000 7.420818 4.492781 4.240679 2.784885 4.721858 2.395563 3.848918 5.352238 2.442889 6.095608 1.412540 6.613412 6.929461 1.391243 0.000000 6.025060 5.719060 2.158734 2.910655 3.446922 4.241520 4.554813 1.087931 3.115706 3.914244 5.354013 2.174183 3.423197 4.521635 5.453605 0.000000 7.328264 5.711338 2.927608 2.160324 4.263417 3.437812 4.556630 3.126020 1.086995 5.353209 3.932494 4.529892 5.465786 2.174196 3.424005 2.610211 0.000000 6.271408 2.963693 4.509606 3.440230 4.289243 2.155305 2.904817 5.864566 3.936456 5.530499 1.090886 6.829316 6.697685 3.427093 2.182740 6.342868 5.023370 0.000000 5.180138 6.300787 3.385184 4.742060 3.881485 5.730503 5.372431 2.164104 5.403851 3.414152 7.055232 1.091182 2.152185 6.807626 7.513003 2.492453 5.075660 7.871928 0.000000 3.071712 5.311331 3.877825 5.335173 3.396485 5.762132 4.791890 3.427942 6.444884 2.171865 7.134064 2.155480 1.092298 7.709499 8.003915 4.320985 6.513490 7.667378 2.477923 0.000000 8.740513 6.256238 4.746199 3.382479 5.736099 3.865814 5.353595 5.404295 2.162052 7.046819 3.423842 6.807905 7.516690 1.090702 2.153321 5.069192 2.488666 4.326078 7.480896 8.604833 0.000000 8.331703 5.237452 5.328354 3.874373 5.751692 3.381101 4.757044 6.436537 3.428093 7.120733 2.163830 7.702931 8.000263 2.154609 1.089519 6.500178 4.320096 2.502426 8.598800 9.069010 2.480679 0.000000 0.9424115 0.2377334 0.1898434 -9.93084 -9.92876 -9.92792 -9.92555 -9.92540 -9.92374 -9.92305 -9.92085 -9.91997 -0.99716 -0.83372 -0.80027 -0.74802 -0.72397 -0.70322 -0.67560 -0.64422 -0.61205 -0.59100 -0.55572 -0.53331 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1.42098 1.46206 1.73020 13.59907 22.22951 22.43073 22.49893 22.55776 22.58498 22.59279 22.61766 22.66240 22.69845 22.70662 22.72963 22.79071 22.81102 41.55734 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.03637 0.96781 0.95567 0.83074 1.04848 0.65402 0.45799 0.83456 0.02964 0.01519 0.02891 1.13245 0.85916 0.97788 0.84072 1.34034 1.10939 0.95339 0.37214 0.18132 0.32852 1.17434 0.81369 0.75812 0.42968 0.91312 0.93446 0.76596 -0.15947 -0.17377 0.21375 1.17432 0.81371 0.75578 0.42791 0.92079 0.93247 0.76955 -0.09463 -0.19655 0.21438 1.17428 0.81368 0.74763 0.46423 0.92308 0.90936 0.80214 -0.21678 -0.07100 0.20508 1.17431 0.81371 0.75149 0.45802 0.92683 0.91494 0.78708 -0.04074 -0.25276 0.23356 1.17452 0.81359 0.79254 0.29905 0.92984 0.88770 0.69861 0.39193 0.10987 0.16261 1.17431 0.81402 0.74992 0.54943 0.92578 0.94811 0.76860 0.11809 0.14376 0.23551 1.17432 0.81401 0.75066 0.54528 0.92188 0.95216 0.76509 0.03630 0.20409 0.23516 1.17446 0.81382 0.73619 0.79203 0.92157 0.84724 0.78767 0.06093 0.09967 0.27858 1.17436 0.81396 0.75454 0.57056 0.92770 0.96503 0.73403 0.06325 0.21659 0.21184 1.17441 0.81408 0.76040 0.50728 0.92578 0.94197 0.74209 0.00262 0.11443 0.23406 1.17438 0.81405 0.75783 0.50586 0.95342 0.90124 0.76955 0.18533 -0.07921 0.21631 1.17441 0.81409 0.75917 0.51336 0.93463 0.93391 0.74199 0.09165 0.02629 0.23508 1.17438 0.81413 0.75616 0.51581 0.94196 0.92100 0.75710 0.13391 -0.02423 0.24077 0.51828 0.22642 0.51927 0.22905 0.51459 0.20365 0.51641 0.24259 0.51374 0.22950 0.51756 0.24659 0.51760 0.24218 1.7486 4.3181 0.0009 4.6587 -85.1349 -96.6630 -104.4714 -4.6453 0.0014 -0.0028 10.2882 -1.2399 -9.0483 -4.6453 0.0014 -0.0028 178.3532 125.9938 -0.0511 51.2017 34.3376 -0.0045 50.3479 23.2789 -0.0041 0.0053 -3625.2403 -1546.8354 -130.5987 -322.7327 0.0506 -306.6775 -0.0112 0.0077 0.0233 -796.6265 -741.2015 -303.7730 -0.0081 -0.0054 -103.5253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.04296999999985 AuxInfo=1/0/N:14,15,12,9,11,8,13,4,3,6,10,5,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:22IO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s2s5s6;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.379884 0.000000 4.476506 3.612892 0.000000 5.477066 3.601296 1.486455 0.000000 3.132472 2.494758 1.434528 2.373031 0.000000 5.090163 2.473239 2.362684 1.423482 2.398133 0.000000 3.625761 1.259606 2.391025 2.386433 1.514072 1.503560 0.000000 5.004032 4.895501 1.403087 2.623470 2.468961 3.736644 3.728459 0.000000 6.874596 4.870959 2.635653 1.405937 3.753680 2.451780 3.719058 3.324694 0.000000 2.147364 3.221568 2.457751 3.701908 1.403288 3.784751 2.661946 2.857563 5.030044 0.000000 6.230400 3.141627 3.703723 2.470212 3.776627 1.403083 2.623419 5.027023 2.869077 5.139604 0.000000 4.422936 5.285283 2.424743 3.862826 2.815969 4.739415 4.307654 1.419628 4.721717 2.452660 6.113299 0.000000 3.082327 4.617111 2.821208 4.288180 2.440354 4.769859 3.908954 2.469022 5.426287 1.421295 6.170599 1.413159 0.000000 7.758755 5.232455 3.870642 2.427987 4.746656 2.795788 4.282856 4.721025 1.420850 6.113627 2.459622 6.098097 6.691791 0.000000 7.490938 4.537759 4.286862 2.823318 4.761899 2.420530 3.868211 5.418984 2.472148 6.164329 1.418724 6.685945 7.008553 1.416781 0.000000 6.098501 5.794383 2.183035 2.942989 3.468972 4.270524 4.572237 1.094816 3.162360 3.952328 5.411164 2.186197 3.457451 4.576913 5.524454 0.000000 7.419430 5.784926 2.966137 2.188052 4.300114 3.455427 4.573866 3.175070 1.095478 5.421487 3.964450 4.587369 5.539446 2.186127 3.460544 2.659330 0.000000 6.300283 2.967524 4.531859 3.459449 4.304927 2.172267 2.910059 5.908584 3.963736 5.566860 1.094784 6.876492 6.745170 3.460361 2.199018 6.393583 5.059158 0.000000 5.245191 6.375197 3.420598 4.787011 3.911309 5.772394 5.401767 2.182504 5.470207 3.438594 7.124128 1.095477 2.166070 6.881786 7.597274 2.516187 5.147060 7.927440 0.000000 3.126013 5.375162 3.914956 5.380523 3.432017 5.807897 4.829856 3.456607 6.514219 2.184903 7.201250 2.178110 1.093798 7.785570 8.084273 4.355384 6.588820 7.716131 2.490751 0.000000 8.828643 6.321494 4.794350 3.421246 5.780442 3.891494 5.377371 5.468489 2.178985 7.123032 3.447257 6.879759 7.600910 1.095753 2.175401 5.135601 2.507797 4.362285 7.567058 8.690655 0.000000 8.408885 5.289710 5.380565 3.918287 5.800498 3.418252 4.789823 6.507999 3.457833 7.197457 2.183323 7.781005 8.086199 2.177510 1.095099 6.574401 4.355054 2.539222 8.688103 9.156416 2.496507 0.000000 0.9178217 0.2328643 0.1857396 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 5356 NPrTT= 27582 LenC2= 5060 LenP2D= 17778. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 1.89D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -585.282741975344 -585.284140790938 -0.001398815594 -585.401384111993 -0.117243321055 -585.425940412854 -0.024556300861 -585.468749632816 -0.042809219962 -585.469895415023 -0.001145782207 -585.470195992327 -0.000300577304 -585.470234342909 -0.000038350582 -585.470239116881 -0.000004773972 -585.470239528005 -0.000000411123 -585.470239551606 -0.000000023601 -585.470239555888 -0.000000004283 -585.470239555971 -0.000000000083 -585.470239555996 -0.000000000025 -585.470239556007 -0.000000000010 -585.470239556 15 5.753044582010e+02 -3.037106991224e+03 1.036370284149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96172674. IVT= 102249 IEndB= 102249 NGot= 402653184 MDV= 308767576 LenX= 308767576 LenY= 308739910 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.87942230e-01 1.69886732e+00 3.48943888e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 53 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.006319901 -0.010498115 -0.000001713 -0.016223731 -0.088311001 -0.000020076 0.006134661 -0.013047193 -0.000003242 -0.012940332 -0.012891374 -0.000001260 0.018291752 0.003518619 0.000006000 -0.011560578 0.010563122 0.000006211 0.017191213 0.083281624 0.000011633 -0.001251708 0.010427796 0.000001391 0.006407971 0.008055520 -0.000002693 -0.013728763 -0.003620563 0.000000336 0.009866111 -0.009959743 -0.000001824 0.001742586 0.013824442 -0.000002654 -0.014663600 -0.001730332 -0.000000303 0.004420940 0.015095386 0.000002367 0.007563926 -0.014190599 0.000000863 0.002064045 0.004207573 0.000000620 -0.000233031 0.005687287 0.000002511 -0.000270026 -0.002944730 0.000000799 -0.002562292 0.001810748 -0.000000114 -0.001186320 -0.000090055 0.000001920 0.003250381 0.001474131 -0.000000165 0.004006696 -0.000662544 -0.000000609 0.088311001 0.016612066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -585.478767795182 -585.478760243949 0.000007551233 -585.478763015042 -0.000002771093 -585.478801778197 -0.000038763155 -585.478802976353 -0.000001198156 -585.478803055708 -0.000000079355 -585.478803078792 -0.000000023084 -585.478803079183 -0.000000000391 -585.478803079311 -0.000000000128 -585.478803079336 -0.000000000025 -585.478803079 10 5.745996397455e+02 -3.018843591559e+03 1.027682985698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96172674. IVT= 102249 IEndB= 102249 NGot= 402653184 MDV= 308767576 LenX= 308767576 LenY= 308739910 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= 13695 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.768760 -10.000232 -9.972097 -9.943360 -9.937592 -9.936306 -9.935711 -9.933401 -9.931526 -9.930929 -9.929680 -9.928071 -9.926264 -9.925723 -0.960470 -0.830370 -0.794469 -0.746421 -0.719023 -0.699769 -0.674159 -0.642150 -0.612060 -0.589599 -0.553851 -0.533960 -0.516858 -0.470735 -0.467017 -0.445862 -0.418478 -0.411579 -0.401509 -0.397793 -0.397369 -0.387543 -0.371662 -0.348037 -0.343517 -0.337711 -0.336460 -0.320193 -0.313119 -0.285854 -0.265210 -0.248328 -0.238373 -0.225408 -0.218248 -0.208097 -0.127635 -0.082405 -0.068462 -0.051548 -0.024255 -0.002281 0.045708 0.050561 0.052997 0.082886 0.089608 0.094348 0.111316 0.112668 0.112989 0.125695 0.130393 0.150808 0.161051 0.181755 0.185531 0.188830 0.202703 0.226082 0.227689 0.242180 0.247793 0.256597 0.267071 0.268699 0.273289 0.289796 0.291230 0.307216 0.312617 0.328385 0.334523 0.338405 0.346429 0.353941 0.358168 0.362555 0.364597 0.367254 0.371582 0.383788 0.390399 0.396328 0.401374 0.424481 0.426769 0.435520 0.444114 0.453358 0.459788 0.466863 0.469260 0.500791 0.519676 0.519927 0.525313 0.547819 0.574517 0.579283 0.588635 0.609104 0.621271 0.647503 0.658593 0.667093 0.727043 0.763789 0.767992 0.776157 0.795850 0.826840 0.836824 0.875572 0.894138 0.922806 0.931632 0.962905 0.973516 0.981920 0.995502 1.037823 1.071864 1.101678 1.116153 1.143717 1.152401 1.169892 1.182793 1.209195 1.228267 1.302395 1.330397 1.414556 1.450131 1.725825 13.451273 22.225199 22.428594 22.490921 22.550602 22.573441 22.586470 22.606382 22.651364 22.688325 22.695710 22.713625 22.772232 22.792275 41.553630 29.116465 15.954514 15.956649 15.952449 15.952047 15.955802 15.951522 15.955199 15.954415 15.956052 15.954706 15.954140 15.956076 15.951316 2.652178 1.518088 1.488720 1.524676 1.517826 1.602622 1.672214 0.977993 1.406162 1.540904 1.523730 1.452286 1.448084 1.263771 1.278453 1.424015 1.371653 1.445352 1.474348 1.377726 1.047025 1.231850 1.937036 1.470326 1.043084 1.507480 1.370547 1.431203 1.355627 1.002654 1.153342 1.287540 0.947809 0.960072 1.090291 1.981782 1.720193 1.380857 1.301433 1.494401 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57.381446 105.839863 5.745996397455D+02 PT694.900S 2018-02-28T19:35:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 I O C C C C C C C C C C C C C H H H H H H H 0.140623 -0.095325 0.330131 0.282275 0.248313 0.233569 -0.260255 -0.427527 -0.398954 -0.512142 -0.431854 -0.217124 -0.198750 -0.224566 -0.230986 0.255294 0.251678 0.281763 0.241000 0.256768 0.235852 0.240218 0.00000 -9.93631 -9.93571 -9.93340 -9.93153 -9.93093 -9.92968 -9.92807 -9.92626 -9.92572 -0.96047 -0.83037 -0.79447 -0.74642 -0.71902 -0.69977 -0.67416 -0.64215 -0.61206 -0.58960 -0.55385 -0.53396 -0.51686 -0.47074 -0.46702 -0.44586 -0.41848 -0.41158 -0.40151 -0.39779 -0.39737 -0.38754 -0.37166 -0.34804 -0.34352 -0.33771 -0.33646 -0.32019 -0.31312 -0.28585 -0.26521 -0.24833 -0.23837 -0.22541 -0.21825 -0.20810 -0.12764 -0.08240 -0.06846 -0.05155 -0.02426 -0.00228 0.04571 0.05056 0.05300 0.08289 0.08961 0.09435 0.11132 0.11267 0.11299 0.12570 0.13039 0.15081 0.16105 0.18175 0.18553 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.03709 0.96536 0.95777 0.81878 1.04869 0.66354 0.45678 0.83727 0.02973 0.01471 0.02899 1.13256 0.85908 0.98166 0.86705 1.34036 1.06919 0.94584 0.39095 0.20784 0.34273 1.17437 0.81371 0.75647 0.45468 0.90686 0.92860 0.76407 -0.16712 -0.17226 0.21644 1.17434 0.81373 0.75436 0.44940 0.91320 0.92875 0.76743 -0.09698 -0.19487 0.21632 1.17431 0.81373 0.74702 0.48282 0.91302 0.90429 0.80092 -0.21155 -0.09718 0.21090 1.17432 0.81375 0.75053 0.46963 0.91907 0.91309 0.78753 -0.04405 -0.25889 0.23478 1.17460 0.81363 0.78997 0.34569 0.92046 0.87001 0.68577 0.40145 0.09497 0.17816 1.17435 0.81404 0.74980 0.56054 0.91903 0.94027 0.76403 0.11327 0.14234 0.23864 1.17436 0.81403 0.75046 0.55741 0.91248 0.94512 0.76037 0.03415 0.20023 0.23915 1.17453 0.81384 0.73744 0.78895 0.90579 0.83426 0.77916 0.07567 0.10879 0.27469 1.17439 0.81398 0.75501 0.57783 0.91708 0.96204 0.72910 0.06638 0.21072 0.21341 1.17444 0.81410 0.76049 0.51847 0.92028 0.93405 0.73817 0.00150 0.11422 0.23775 1.17441 0.81408 0.75805 0.52165 0.94977 0.89148 0.76468 0.17783 -0.07647 0.22256 1.17445 0.81411 0.75938 0.52560 0.93009 0.92427 0.73646 0.08834 0.02744 0.23898 1.17442 0.81415 0.75611 0.52907 0.93817 0.91096 0.75214 0.12810 -0.01937 0.24487 0.51491 0.23316 0.51534 0.23795 0.51207 0.20504 0.51416 0.24750 0.51255 0.23183 0.51501 0.25204 0.51472 0.24718 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 I O C C C C C C C C C C C C C H H H H H H H 0.141301 -0.137256 0.324180 0.274329 0.261742 0.240246 -0.274704 -0.416307 -0.387766 -0.493124 -0.419935 -0.213474 -0.198030 -0.219116 -0.228612 0.251927 0.246708 0.282888 0.238339 0.255617 0.232947 0.238098 0.00000 6.89871257e-01 1.80791437e+00 -3.26846809e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7535 4.5953 -0.0001 4.9184 -83.8989 -97.0833 -105.1019 -4.6920 0.0017 0.0024 11.4625 -1.7220 -9.7405 -4.6920 0.0017 0.0024 180.4058 130.9441 -0.0169 50.7634 35.2840 0.0062 50.9208 24.3476 -0.0053 -0.0022 -3668.2732 -1589.7264 -131.9808 -331.9721 -0.0585 -313.9056 -0.0057 -0.1138 -0.0279 -807.8914 -757.4178 -312.9201 0.0036 -0.0249 -106.8296 0 -585.4788031 9.95E-9 1.291E-4 8.5220692,-1.2802358,-7.2418334,-3.4884049,0.0012523,0.0018136 C01 [X(C13H7I1O1)] 0.6898713 1.8079144 -0.0000327 @ 0.000079726 0.000063657 0.000000887 0.000076086 0.000069255 -0.000048288 -0.000077848 0.000311225 0.000004351 0.000204503 0.000382660 0.000002806 0.000024451 -0.000506127 -0.000050572 -0.000045458 -0.000462759 -0.000052303 -0.000184917 0.000227484 0.000144289 0.000100689 -0.000080136 0.000004431 -0.000062133 -0.000017468 0.000004715 -0.000048230 -0.000021565 -0.000008246 0.000120129 0.000144322 -0.000006584 -0.000216697 -0.000021851 0.000000911 0.000253438 -0.000011005 0.000002528 -0.000023704 -0.000032992 0.000000515 -0.000084260 -0.000009653 0.000002808 0.000021438 -0.000044293 -0.000001419 -0.000043759 -0.000028548 -0.000001282 -0.000063696 -0.000016495 0.000000257 -0.000014510 -0.000036742 -0.000001021 -0.000035713 0.000064283 0.000001036 0.000013792 -0.000034299 -0.000001079 0.000006673 0.000061048 0.000001258 299.04296999999985 AuxInfo=1/0/N:14,15,12,9,11,8,13,4,3,6,10,5,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:22IO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s2s5s6;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000269077 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C13H7IO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.04296999999985 0 1 AuxInfo=1/0/N:14,15,12,9,11,8,13,4,3,6,10,5,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:22IO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s2s5s6;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28766.inp" -scrdir="/scratch/" chk=000269077-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269077 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 127 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000491 0.000136 0.006147 0.001481 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.633557e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 831.0821297627 165 383 165 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 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 0 299.04296999999985 AuxInfo=1/0/N:14,15,12,9,11,8,13,4,3,6,10,5,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:22IO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s2s5s6;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.379884 0.000000 4.476506 3.612893 0.000000 5.477066 3.601296 1.486455 0.000000 3.132473 2.494759 1.434528 2.373030 0.000000 5.090163 2.473239 2.362684 1.423482 2.398133 0.000000 3.625761 1.259606 2.391026 2.386433 1.514072 1.503561 0.000000 5.004032 4.895502 1.403087 2.623470 2.468961 3.736644 3.728460 0.000000 6.874595 4.870959 2.635652 1.405937 3.753680 2.451779 3.719058 3.324694 0.000000 2.147364 3.221569 2.457751 3.701908 1.403288 3.784751 2.661946 2.857563 5.030044 0.000000 6.230400 3.141627 3.703723 2.470212 3.776626 1.403083 2.623418 5.027023 2.869078 5.139604 0.000000 4.422937 5.285283 2.424743 3.862826 2.815969 4.739415 4.307655 1.419628 4.721717 2.452661 6.113299 0.000000 3.082327 4.617111 2.821208 4.288180 2.440354 4.769859 3.908954 2.469022 5.426287 1.421295 6.170598 1.413160 0.000000 7.758756 5.232456 3.870642 2.427988 4.746656 2.795788 4.282856 4.721025 1.420851 6.113627 2.459623 6.098098 6.691791 0.000000 7.490937 4.537759 4.286862 2.823318 4.761898 2.420530 3.868210 5.418984 2.472148 6.164328 1.418724 6.685945 7.008553 1.416781 0.000000 6.098501 5.794383 2.183035 2.942989 3.468971 4.270523 4.572237 1.094816 3.162359 3.952328 5.411165 2.186197 3.457451 4.576914 5.524454 0.000000 7.419430 5.784926 2.966136 2.188052 4.300113 3.455426 4.573866 3.175069 1.095478 5.421487 3.964450 4.587369 5.539445 2.186127 3.460544 2.659330 0.000000 6.300283 2.967524 4.531860 3.459450 4.304927 2.172268 2.910058 5.908584 3.963736 5.566860 1.094784 6.876493 6.745170 3.460362 2.199018 6.393583 5.059158 0.000000 5.245192 6.375197 3.420598 4.787010 3.911309 5.772394 5.401767 2.182503 5.470206 3.438594 7.124128 1.095476 2.166070 6.881786 7.597273 2.516187 5.147059 7.927441 0.000000 3.126013 5.375162 3.914956 5.380523 3.432018 5.807897 4.829856 3.456607 6.514219 2.184903 7.201250 2.178111 1.093798 7.785571 8.084273 4.355385 6.588820 7.716131 2.490752 0.000000 8.828643 6.321495 4.794350 3.421246 5.780442 3.891494 5.377371 5.468489 2.178986 7.123032 3.447258 6.879759 7.600910 1.095752 2.175401 5.135601 2.507797 4.362286 7.567058 8.690655 0.000000 8.408885 5.289710 5.380566 3.918287 5.800498 3.418252 4.789823 6.507999 3.457833 7.197457 2.183323 7.781005 8.086199 2.177510 1.095099 6.574401 4.355054 2.539223 8.688103 9.156417 2.496508 0.000000 C13H7IO 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 0 299.04296999999985 AuxInfo=1/0/N:14,15,12,9,11,8,13,4,3,6,10,5,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:22IO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s2s5s6;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9178215 0.2328643 0.1857396 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= 5356 NPrTT= 27582 LenC2= 5060 LenP2D= 17778. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 1.89D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -585.301604171752 -585.231724985046 0.069879186705 -585.378990855630 -0.147265870584 -585.435167921208 -0.056177065578 -585.473998135991 -0.038830214783 -585.477949834295 -0.003951698304 -585.478733981455 -0.000784147160 -585.478809683071 -0.000075701616 -585.478820344200 -0.000010661129 -585.478821775847 -0.000001431647 -585.478821847697 -0.000000071850 -585.478821865339 -0.000000017641 -585.478821866211 -0.000000000872 -585.478821866367 -0.000000000156 -585.478821866382 -0.000000000015 -585.478821866394 -0.000000000013 -585.478821866 16 5.745992681657e+02 -3.018842698926e+03 1.027682479131e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=96172942. IVT= 102517 IEndB= 102517 NGot= 402653184 MDV= 308767308 LenX= 308767308 LenY= 308739642 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652795 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=96077266. 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.33D-15 1.45D-09 XBig12= 7.98D+02 1.36D+01. AX will form 69 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.33D-15 1.45D-09 XBig12= 1.41D+02 2.02D+00. 66 vectors produced by pass 2 Test12= 8.33D-15 1.45D-09 XBig12= 1.13D+00 2.41D-01. 66 vectors produced by pass 3 Test12= 8.33D-15 1.45D-09 XBig12= 7.12D-04 3.75D-03. 60 vectors produced by pass 4 Test12= 8.33D-15 1.45D-09 XBig12= 1.58D-07 3.52D-05. 15 vectors produced by pass 5 Test12= 8.33D-15 1.45D-09 XBig12= 2.91D-11 6.37D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.45D-09 XBig12= 4.19D-15 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 344 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.663 -5.212 191.480 0.014 -0.002 56.043 533.099 13.861 455.331 0.018 -0.013 83.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1072.500S 2018-02-28T19:41:13.000+01:00 -18.76876 -10.00023 -9.97212 -9.94337 -9.93760 -9.93631 -9.93572 -9.93341 -9.93154 -9.93094 -9.92968 -9.92808 -9.92628 -9.92573 -0.96047 -0.83037 -0.79447 -0.74643 -0.71903 -0.69977 -0.67416 -0.64216 -0.61207 -0.58960 -0.55385 -0.53396 -0.51686 -0.47074 -0.46702 -0.44587 -0.41848 -0.41158 -0.40151 -0.39779 -0.39737 -0.38755 -0.37167 -0.34804 -0.34353 -0.33771 -0.33647 -0.32020 -0.31313 -0.28586 -0.26522 -0.24832 -0.23838 -0.22541 -0.21825 -0.20810 -0.12764 -0.08241 -0.06848 -0.05155 -0.02426 -0.00228 0.04571 0.05056 0.05297 0.08286 0.08957 0.09434 0.11131 0.11267 0.11298 0.12568 0.13039 0.15080 0.16103 0.18175 0.18552 0.18882 0.20270 0.22606 0.22766 0.24216 0.24771 0.25658 0.26699 0.26866 0.27317 0.28979 0.29122 0.30723 0.31256 0.32839 0.33451 0.33837 0.34642 0.35395 0.35815 0.36256 0.36456 0.36725 0.37158 0.38376 0.39040 0.39631 0.40136 0.42449 0.42674 0.43550 0.44412 0.45334 0.45980 0.46682 0.46925 0.50079 0.51970 0.51996 0.52530 0.54783 0.57453 0.57929 0.58865 0.60910 0.62127 0.64751 0.65863 0.66711 0.72704 0.76382 0.76800 0.77614 0.79587 0.82689 0.83682 0.87557 0.89413 0.92282 0.93163 0.96289 0.97353 0.98176 0.99547 1.03777 1.07186 1.10167 1.11604 1.14371 1.15242 1.16991 1.18276 1.20928 1.22825 1.30234 1.33039 1.41456 1.45014 1.72584 13.45125 22.22519 22.42858 22.49092 22.55059 22.57343 22.58646 22.60638 22.65136 22.68832 22.69570 22.71361 22.77222 22.79227 41.55363 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 I O C C C C C C C C C C C C C H H H H H H H 0.141411 -0.137222 0.323940 0.274478 0.261846 0.240185 -0.274800 -0.416287 -0.387766 -0.493259 -0.419832 -0.213490 -0.198055 -0.219122 -0.228633 0.251946 0.246732 0.282875 0.238363 0.255627 0.232953 0.238111 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 I O C C C C C C C C C C C C C 0.141411 -0.137222 0.323940 0.274478 0.261846 0.240185 -0.274800 -0.164341 -0.141034 -0.493259 -0.136958 0.024873 0.057572 0.013831 0.009478 0.00000 1.25156662e+00 1.47575072e+00 -3.27295571e-05 2.71663345e+02 -5.21167581e+00 1.91479910e+02 1.43345115e-02 -1.80842342e-03 5.60428408e+01 -5.0636 -0.0003 0.0004 0.0005 5.3666 10.7251 54.1398 101.3176 107.0492 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 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