Gaussian 09 GINC-KIMIK2034 CBGUSER 000146971 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 271.03286999999983 0 1 AuxInfo=1/0/N:13,9,11,4,10,3,12,6,7,5,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22IC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s1s5;s6;s7;s7;s8s10;s9s11;s3;s3;s4;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8771.inp" -scrdir="/scratch/" chk=000146971.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 000146971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 127 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 3 3 4 4 4 5 6 7 7 8 9 9 10 10 11 11 12 13 8 5 6 7 4 5 14 15 6 16 17 8 9 10 11 12 13 18 12 19 13 20 21 22 2.0786 1.3697 1.3697 1.3965 1.5534 1.4999 1.095 1.095 1.5 1.0949 1.0948 1.3842 1.3841 1.4074 1.4072 1.4048 1.4049 1.0851 1.4088 1.0868 1.4088 1.0868 1.0882 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 5 6 4 4 4 5 5 14 3 3 3 6 6 16 2 2 3 2 2 4 2 2 10 1 1 5 6 6 13 7 7 12 7 7 13 8 8 10 9 9 11 2 2 2 3 3 3 3 3 3 4 4 4 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 6 7 7 5 14 15 14 15 15 6 16 17 16 17 17 3 8 8 4 9 9 10 11 11 5 12 12 13 18 18 12 19 19 13 20 20 10 21 21 11 22 22 110.5009 124.7487 124.7503 103.4493 110.3062 110.3056 111.5032 111.5117 109.6351 103.4379 110.8143 110.8197 111.1009 111.1091 109.4586 111.3037 119.1519 129.5444 111.3082 119.1439 129.5479 116.1328 116.138 127.7293 122.2901 118.9622 118.7477 118.7603 121.0093 120.2305 120.0103 120.4952 119.4945 120.0133 120.5182 119.4685 121.2086 120.7533 118.0381 121.1942 119.443 119.3628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 7 7 5 5 7 7 5 5 6 6 5 5 5 14 14 14 15 15 15 4 4 14 14 15 15 3 3 16 16 17 17 2 2 3 3 2 2 4 4 2 2 11 11 2 2 10 10 1 1 5 5 6 6 18 18 7 7 19 19 7 7 20 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 3 8 3 8 4 9 4 9 10 11 10 11 6 16 17 6 16 17 6 16 17 2 8 2 8 2 8 2 9 2 9 2 9 1 12 1 12 13 18 13 18 12 19 12 19 13 20 13 20 10 21 10 21 11 22 11 22 8 21 8 21 9 22 9 22 0.0146 -179.9968 -179.9993 -0.0107 0.0116 179.9816 -179.9745 -0.0045 0.0105 -179.9799 179.9946 0.0042 0.0363 -119.0953 119.1802 -119.3277 121.5407 -0.1837 119.4099 0.2783 -121.4462 -0.0327 179.9802 118.5047 -61.4824 -118.5736 61.4393 -0.031 -179.997 118.9029 -61.0631 -118.9752 61.0587 -179.9901 0.0003 -0.0039 179.9866 0.0045 -179.9942 179.9683 -0.0304 -0.0002 -179.9989 179.9889 -0.0097 -0.0041 179.9993 -179.9933 0.0101 -179.9998 -0.0108 0.0094 179.9984 -0.0047 -179.9914 179.994 0.0074 -0.0095 -179.9987 179.9892 -0.0001 0.0046 179.9913 -179.9987 -0.0121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4560 NPrTT= 23076 LenC2= 4428 LenP2D= 15974. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 3.76D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00542 0.01530 0.01600 0.01868 0.01982 0.01982 0.02000 0.02001 0.02003 0.02004 0.02077 0.02116 0.02169 0.02174 0.02350 0.03918 0.04025 0.05591 0.05762 0.08180 0.08361 0.08418 0.10682 0.12761 0.15650 0.16000 0.16002 0.16004 0.16082 0.20859 0.22157 0.22673 0.22844 0.23685 0.24877 0.25021 0.25446 0.26702 0.30918 0.33039 0.34218 0.34244 0.34256 0.34269 0.35037 0.35157 0.35183 0.35207 0.35392 0.37849 0.41026 0.41803 0.42720 0.43212 0.44523 0.45582 0.46136 0.47298 0.48648 0.50460 RFO step: Lambda=-2.09559807D-06. 1 2 0.00049938 0.00000022 0.00000026 0.00000021 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 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 4.07469 2.69957 2.69534 2.70078 2.98286 2.87908 2.09026 2.09024 2.88818 2.08981 2.08980 2.63079 2.63921 2.71334 2.71126 2.71566 2.71725 2.07075 2.64973 2.07125 2.65190 2.07157 2.06802 2.07187 1.95629 2.16635 2.16054 1.83159 1.95049 1.95056 1.93822 1.93834 1.85665 1.83336 1.94002 1.94008 1.94496 1.94508 1.86213 1.90380 2.05097 2.32842 1.89974 2.06993 2.31351 2.02959 2.03226 2.22133 2.10187 2.07908 2.10224 2.07407 2.12135 2.08776 2.10235 2.09792 2.08291 2.09386 2.09342 2.09590 2.11487 2.07827 2.09005 2.13569 2.06904 2.07846 0.00011 -3.14154 -3.14148 0.00005 0.00012 -3.14154 -3.14147 0.00006 -0.00005 3.14155 3.14154 -0.00005 0.00034 -2.10542 2.10629 -2.10191 2.07551 0.00403 2.10277 -0.00299 -2.07447 -0.00029 3.14138 2.11007 -1.03144 -2.11079 1.03088 -0.00029 3.14138 2.10222 -1.03930 -2.10294 1.03873 -3.14159 -0.00002 -0.00008 3.14149 -0.00002 3.14159 3.14149 -0.00009 0.00002 -3.14159 -3.14158 0.00000 0.00001 -3.14159 -3.14159 0.00001 3.14156 -0.00002 0.00000 -3.14159 -0.00002 3.14159 3.14156 -0.00002 0.00001 3.14159 -3.14158 0.00001 0.00003 -3.14158 -3.14157 0.00001 0.00007 -0.00006 -0.00039 -0.00039 -0.00047 -0.00008 -0.00004 -0.00003 -0.00009 -0.00005 -0.00005 0.00008 0.00000 -0.00009 -0.00001 -0.00003 0.00008 -0.00004 0.00018 -0.00004 0.00016 -0.00003 -0.00009 -0.00010 -0.00023 0.00008 0.00015 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00005 0.00004 0.00004 -0.00002 -0.00002 -0.00001 0.00010 -0.00015 0.00005 0.00020 -0.00007 -0.00013 0.00018 0.00011 -0.00029 -0.00002 -0.00010 0.00012 0.00007 0.00000 -0.00007 -0.00013 -0.00004 0.00017 -0.00012 0.00002 0.00011 -0.00010 0.00006 0.00004 -0.00014 0.00002 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 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 0.00055 0.00031 0.00020 -0.00027 -0.00054 -0.00022 0.00005 0.00005 -0.00017 0.00004 0.00004 -0.00028 -0.00016 0.00005 0.00008 -0.00001 0.00005 -0.00002 -0.00015 -0.00001 -0.00019 -0.00003 -0.00006 0.00000 0.00004 -0.00001 -0.00003 0.00021 0.00024 0.00024 -0.00014 -0.00015 -0.00039 0.00019 0.00015 0.00015 -0.00008 -0.00009 -0.00031 -0.00023 -0.00032 0.00055 -0.00021 -0.00004 0.00026 0.00012 0.00005 -0.00018 -0.00034 -0.00012 0.00046 0.00005 0.00021 -0.00026 0.00002 -0.00023 0.00021 0.00000 -0.00021 0.00022 -0.00028 -0.00035 0.00062 -0.00003 -0.00027 0.00030 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 -0.00010 0.00009 -0.00009 -0.00019 0.00000 0.00008 -0.00002 0.00017 0.00000 0.00000 0.00034 0.00034 -0.00033 -0.00033 0.00000 0.00000 0.00026 0.00025 -0.00025 -0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 -0.00031 -0.00096 -0.00084 -0.00138 -0.00003 -0.00011 -0.00010 -0.00012 -0.00016 -0.00015 0.00031 0.00008 -0.00020 -0.00002 0.00006 0.00029 -0.00009 0.00052 -0.00009 0.00053 -0.00004 -0.00023 -0.00028 -0.00093 0.00038 0.00055 -0.00007 -0.00015 -0.00016 0.00013 0.00012 0.00012 -0.00030 0.00035 0.00034 -0.00028 -0.00029 0.00018 0.00047 -0.00063 0.00016 0.00082 -0.00045 -0.00037 0.00058 0.00034 -0.00091 -0.00001 -0.00038 0.00040 0.00036 -0.00004 -0.00031 -0.00061 -0.00027 0.00088 -0.00047 0.00004 0.00044 -0.00011 0.00035 -0.00024 -0.00032 -0.00002 0.00034 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00005 0.00028 -0.00039 -0.00008 0.00024 -0.00043 -0.00003 0.00029 -0.00038 0.00004 0.00004 -0.00011 -0.00011 0.00021 0.00021 0.00004 0.00003 0.00012 0.00012 -0.00003 -0.00004 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00093 0.00000 -0.00076 -0.00112 -0.00192 -0.00025 -0.00006 -0.00005 -0.00029 -0.00012 -0.00011 0.00003 -0.00008 -0.00016 0.00006 0.00005 0.00034 -0.00011 0.00037 -0.00010 0.00034 -0.00007 -0.00029 -0.00029 -0.00089 0.00037 0.00052 0.00014 0.00009 0.00008 -0.00001 -0.00003 -0.00026 -0.00010 0.00050 0.00049 -0.00036 -0.00038 -0.00013 0.00024 -0.00095 0.00071 0.00061 -0.00050 -0.00011 0.00070 0.00039 -0.00109 -0.00035 -0.00050 0.00086 0.00041 0.00016 -0.00057 -0.00059 -0.00050 0.00109 -0.00048 -0.00018 0.00065 -0.00039 0.00000 0.00039 -0.00035 -0.00029 0.00063 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00005 0.00017 -0.00031 -0.00017 0.00005 -0.00043 0.00005 0.00027 -0.00021 0.00004 0.00004 0.00023 0.00023 -0.00012 -0.00012 0.00004 0.00003 0.00038 0.00037 -0.00028 -0.00029 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 4.07562 2.69957 2.69458 2.69966 2.98094 2.87883 2.09021 2.09019 2.88789 2.08969 2.08968 2.63081 2.63913 2.71318 2.71132 2.71571 2.71759 2.07064 2.65010 2.07115 2.65224 2.07150 2.06773 2.07158 1.95540 2.16672 2.16106 1.83173 1.95058 1.95064 1.93821 1.93831 1.85639 1.83326 1.94052 1.94058 1.94460 1.94470 1.86199 1.90404 2.05002 2.32912 1.90035 2.06944 2.31339 2.03029 2.03265 2.22024 2.10152 2.07858 2.10309 2.07449 2.12151 2.08719 2.10176 2.09742 2.08401 2.09339 2.09325 2.09655 2.11448 2.07827 2.09043 2.13535 2.06875 2.07909 0.00010 -3.14156 -3.14149 0.00004 0.00010 -3.14154 -3.14150 0.00004 -0.00004 3.14155 3.14156 -0.00004 0.00029 -2.10525 2.10598 -2.10208 2.07556 0.00361 2.10282 -0.00272 -2.07468 -0.00024 3.14143 2.11031 -1.03121 -2.11092 1.03075 -0.00025 3.14141 2.10260 -1.03893 -2.10322 1.03844 -3.14158 -0.00001 -0.00007 3.14150 -0.00002 3.14159 3.14151 -0.00007 0.00001 -3.14158 -3.14158 0.00001 0.00001 -3.14158 -3.14159 0.00000 3.14155 -0.00002 -0.00002 3.14159 -0.00001 3.14159 3.14157 -0.00002 0.00002 -3.14159 -3.14157 0.00000 0.00002 -3.14158 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000471 0.000093 0.002994 0.000499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.040008e-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 2 2 3 3 3 3 4 4 4 5 6 7 7 8 9 9 10 10 11 11 12 13 8 5 6 7 4 5 14 15 6 16 17 8 9 10 11 12 13 18 12 19 13 20 21 22 2.1562 1.4286 1.4263 1.4292 1.5785 1.5235 1.1061 1.1061 1.5284 1.1059 1.1059 1.3922 1.3966 1.4358 1.4347 1.4371 1.4379 1.0958 1.4022 1.0961 1.4033 1.0962 1.0944 1.0964 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 5 5 6 4 4 4 5 5 14 3 3 3 6 6 16 2 2 3 2 2 4 2 2 10 1 1 5 6 6 13 7 7 12 7 7 13 8 8 10 9 9 11 2 2 2 3 3 3 3 3 3 4 4 4 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 6 7 7 5 14 15 14 15 15 6 16 17 16 17 17 3 8 8 4 9 9 10 11 11 5 12 12 13 18 18 12 19 19 13 20 20 10 21 21 11 22 22 112.0872 124.1229 123.7899 104.9423 111.7548 111.7589 111.0519 111.0585 106.3783 105.0438 111.1549 111.1587 111.4377 111.4447 106.6919 109.0795 117.512 133.4085 108.8472 118.5985 132.5543 116.2872 116.4401 127.2728 120.4283 119.1225 120.4492 118.8357 121.5441 119.6201 120.4558 120.2021 119.3422 119.9695 119.9443 120.0862 121.1729 119.0761 119.751 122.3663 118.547 119.0867 -DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 7 7 5 5 7 7 5 5 6 6 5 5 5 14 14 14 15 15 15 4 4 14 14 15 15 3 3 16 16 17 17 2 2 3 3 2 2 4 4 2 2 11 11 2 2 10 10 1 1 5 5 6 6 18 18 7 7 19 19 7 7 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 3 8 3 8 4 9 4 9 10 11 10 11 6 16 17 6 16 17 6 16 17 2 8 2 8 2 8 2 9 2 9 2 9 1 12 1 12 13 18 13 18 12 19 12 19 13 20 13 20 10 21 10 21 11 22 11 22 8 21 8 21 9 22 9 0.0066 -179.9969 -179.9936 0.0029 0.0067 -179.9969 -179.9931 0.0033 -0.0026 179.9975 179.9971 -0.0028 0.0195 -120.6319 120.6814 -120.4308 118.9178 0.2311 120.48 -0.1715 -118.8582 -0.0164 179.9879 120.8983 -59.0974 -120.9395 59.0648 -0.0165 179.9879 120.4483 -59.5474 -120.4895 59.5149 -179.9998 -0.0013 -0.0044 179.9941 -0.0013 179.9997 179.994 -0.005 0.0009 -179.9996 -179.9992 0.0003 0.0003 -179.9996 -179.9996 0.0005 179.9983 -0.0012 -0.0002 180.0002 -0.0011 179.9998 179.998 -0.0011 0.0004 -180.0 -179.999 0.0005 0.0015 -179.9993 -179.9985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.03286999999983 AuxInfo=1/0/N:13,9,11,4,10,3,12,6,7,5,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22IC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s1s5;s6;s7;s7;s8s10;s9s11;s3;s3;s4;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.326610 0.000000 3.501408 2.370372 0.000000 5.011816 2.370479 1.553417 0.000000 3.051313 1.369735 1.499893 2.397208 0.000000 5.285976 1.369690 2.397093 1.499986 2.250853 0.000000 4.918570 1.396472 3.718012 3.718123 2.450880 2.450858 0.000000 2.078604 2.374709 2.609451 3.764067 1.384173 3.546553 2.840625 0.000000 6.597542 2.374475 3.763863 2.609472 3.546400 1.384059 2.840389 4.736747 0.000000 4.359985 2.379528 4.283612 4.719726 2.800481 3.678389 1.407379 2.451310 4.239968 0.000000 6.318615 2.379470 4.719589 4.283754 3.678339 2.800530 1.407233 4.240072 2.451261 2.526834 0.000000 3.020252 2.727272 3.846101 4.727942 2.399946 4.088284 2.438981 1.404783 5.002485 1.408768 3.779128 0.000000 7.028965 2.727305 4.727971 3.846369 4.088376 2.400124 2.438897 5.002720 1.404921 3.779188 1.408774 4.866721 0.000000 3.448293 3.108360 1.094954 2.189200 2.156988 3.139759 4.390080 2.980146 4.453770 4.843872 5.413649 4.269388 5.430052 0.000000 3.447744 3.108925 1.095004 2.189229 2.157131 3.140388 4.390617 2.980061 4.454371 4.844242 5.414218 4.269546 5.430663 1.789900 0.000000 5.577916 3.106893 2.195586 1.094881 3.142843 2.152026 4.387301 4.457761 2.971600 5.412873 4.838314 5.431835 4.261725 2.931772 2.322476 0.000000 5.578539 3.107353 2.195569 1.094767 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-0.14301 -0.46276 0.04704 0.18098 -0.00158 0.22509 -1.61231 1.48848 -2.30623 1.60917 0.06066 1.69731 0.00419 -0.01225 -0.26199 0.68218 2.93684 0.93874 -0.08449 -0.03084 -0.07847 -0.06057 -0.05499 0.03355 0.02209 0.00415 0.04556 0.01508 0.07378 -0.05295 0.00528 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.03426 0.96994 0.75135 1.04452 1.05409 0.33518 0.78329 0.84576 0.01561 0.03790 0.03398 1.17418 0.81349 0.76072 0.39071 0.94510 0.95640 0.79930 0.12201 0.00111 0.21647 1.17421 0.81414 0.72363 0.64043 0.88626 0.87225 0.94129 0.14254 0.11124 0.26771 1.17421 0.81417 0.72340 0.63759 0.85791 0.90539 0.93781 0.10905 0.14173 0.25529 1.17431 0.81364 0.76221 0.31401 0.93612 0.91896 0.77219 -0.29933 -0.05315 0.15326 1.17433 0.81369 0.76291 0.32873 0.95128 0.91164 0.76013 -0.11644 -0.13366 0.19333 1.17426 0.81379 0.76141 0.35366 0.94253 0.93171 0.78191 -0.14631 -0.31180 0.19015 1.17439 0.81387 0.73106 0.80000 0.81212 0.93593 0.83985 0.01252 0.20102 0.30899 1.17431 0.81404 0.74841 0.55025 0.94128 0.92993 0.77755 0.10720 0.14612 0.24306 1.17435 0.81401 0.75157 0.54552 0.91261 0.94301 0.77143 0.10697 0.18388 0.25206 1.17434 0.81403 0.74986 0.54909 0.91621 0.94160 0.77155 0.06631 0.21952 0.25402 1.17438 0.81405 0.75715 0.50051 0.93918 0.91644 0.76360 0.05799 0.01804 0.22571 1.17440 0.81413 0.75684 0.50751 0.94426 0.91810 0.75094 0.14960 -0.03520 0.24758 0.51456 0.22673 0.51454 0.22681 0.51556 0.24230 0.51561 0.24225 0.52102 0.23118 0.51860 0.23403 0.51960 0.23622 0.51746 0.23817 0.52008 0.25112 1.6978 -0.6576 -0.0005 1.8206 -88.4514 -79.0298 -93.7758 -0.3316 -0.0022 -0.0005 -1.3657 8.0559 -6.6902 -0.3316 -0.0022 -0.0005 196.0005 28.4498 0.0075 60.6026 6.7647 -0.0032 57.1832 -1.0277 0.0004 -0.0005 -3047.0794 -1025.9799 -133.7123 -25.7728 -0.0421 -64.0493 -0.0157 -0.0186 0.0003 -691.1373 -599.5198 -209.2926 -0.0049 -0.0027 -16.9539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.03286999999983 AuxInfo=1/0/N:13,9,11,4,10,3,12,6,7,5,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22IC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s1s5;s6;s7;s7;s8s10;s9s11;s3;s3;s4;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.433816 0.000000 3.610443 2.405167 0.000000 5.143822 2.403888 1.578462 0.000000 3.102903 1.428552 1.523544 2.460264 0.000000 5.456989 1.426312 2.465720 1.528361 2.368004 0.000000 5.029395 1.429192 3.784665 3.782800 2.524676 2.518798 0.000000 2.156232 2.411681 2.678501 3.843130 1.392153 3.651902 2.873832 0.000000 6.766652 2.427326 3.850697 2.678343 3.664630 1.396612 2.889927 4.830553 0.000000 4.452603 2.433482 4.366530 4.807597 2.868370 3.779474 1.435837 2.473316 4.319128 0.000000 6.458326 2.434562 4.809828 4.365912 3.784295 2.862989 1.434738 4.302118 2.489444 2.572017 0.000000 3.119386 2.780460 3.941391 4.825643 2.455801 4.201596 2.463474 1.437063 5.091311 1.402178 3.823274 0.000000 7.173577 2.772855 4.817409 3.930406 4.195601 2.440329 2.457507 5.067687 1.437906 3.820123 1.403326 4.913534 0.000000 3.533369 3.165669 1.106119 2.238142 2.180687 3.234009 4.477742 3.049007 4.570943 4.939976 5.529672 4.371616 5.549480 0.000000 3.532940 3.165998 1.106110 2.238186 2.180763 3.234386 4.478112 3.048939 4.571418 4.940230 5.530144 4.371692 5.549999 1.771150 0.000000 5.725226 3.165102 2.230346 1.105878 3.224353 2.189599 4.477638 4.559285 3.053200 5.527171 4.944121 5.554615 4.368225 2.973905 2.387606 0.000000 5.725662 3.165438 2.230389 1.105872 3.224733 2.189681 4.478020 4.559764 3.053137 5.527656 4.944389 5.555139 4.368310 2.387603 2.973653 1.774388 0.000000 7.635385 3.437398 4.436114 3.009623 4.547314 2.180037 3.985144 5.799221 1.095794 5.414922 3.468083 6.158749 2.196784 5.091994 5.092457 3.140726 3.140447 0.000000 5.277227 3.439795 5.461643 5.840042 3.964027 4.701809 2.201439 3.460266 5.024643 1.096058 2.862713 2.161863 4.248074 6.020387 6.020665 6.538394 6.538887 6.105986 0.000000 7.136550 3.438971 5.840620 5.460949 4.704517 3.958936 2.197801 5.003660 3.477277 2.857988 1.096225 4.243831 2.171038 6.538429 6.538908 6.024972 6.025267 4.361778 2.713855 0.000000 3.157485 3.874736 4.851766 5.862387 3.435582 5.294890 3.454215 2.188900 6.170452 2.164860 4.727704 1.094351 5.909966 5.180401 5.180408 6.575384 6.575940 7.244043 2.482330 4.978716 0.000000 8.263828 3.869218 5.857518 4.844928 5.291091 3.424388 3.447173 6.147749 2.185495 4.722808 2.160394 5.908686 1.096386 6.574255 6.574808 5.182289 5.182303 2.503461 4.980250 2.485875 6.862744 0.000000 1.3546875 0.2786086 0.2317547 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= 148 148 149 149 149 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= 4560 NPrTT= 23076 LenC2= 4425 LenP2D= 15860. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 3.89D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 148 148 148 149 149 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -473.281394620184 -473.339163615358 -0.057768995174 -473.453497772400 -0.114334157042 -473.456202338369 -0.002704565970 -473.465305348572 -0.009103010203 -473.465727000759 -0.000421652187 -473.465778747539 -0.000051746780 -473.465785711158 -0.000006963619 -473.465786077904 -0.000000366746 -473.465786180825 -0.000000102921 -473.465786188760 -0.000000007935 -473.465786190353 -0.000000001593 -473.465786190376 -0.000000000023 -473.465786190384 -0.000000000008 -473.465786190 14 4.639890237181e+02 -2.489777702233e+03 8.545427428844e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220310. IVT= 86985 IEndB= 86985 NGot= 939524096 MDV= 876991212 LenX= 876991212 LenY= 876968570 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.67947482e-01 -2.58708136e-01 -2.09346472e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 53 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.021512715 -0.008417965 -0.000002774 0.002047987 0.013686844 -0.000002047 0.004462354 -0.005617722 -0.000042852 -0.002755233 -0.002540372 -0.000032558 -0.053807968 -0.012451840 0.000009835 0.040829364 -0.028943315 -0.000028607 0.004920181 0.011011508 -0.000005931 0.006765259 -0.002870343 0.000010682 0.003950591 -0.014288960 0.000015537 -0.018292318 0.008055891 0.000005502 0.021723341 0.001781138 0.000012508 0.011925457 0.026183169 -0.000016062 -0.000734574 0.022028504 -0.000012114 -0.007475001 -0.002924366 0.002208788 -0.007464919 -0.002908177 -0.002170081 0.003411466 -0.006259361 -0.002593821 0.003427893 -0.006303957 0.002641031 0.005396928 -0.005071550 -0.000002786 0.000373719 0.006077795 0.000001383 0.001622417 0.006246515 -0.000003653 -0.004436485 0.001584175 0.000002339 0.005622255 0.001942389 0.000005682 0.053807968 0.011933253 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -473.480668195471 -473.480705835641 -0.000037640170 -473.480696705345 0.000009130296 -473.480709333312 -0.000012627967 -473.480709702148 -0.000000368836 -473.480709741960 -0.000000039812 -473.480709745312 -0.000000003352 -473.480709745845 -0.000000000533 -473.480709745899 -0.000000000055 -473.480709745906 -0.000000000007 -473.480709745900 0.000000000006 -473.480709746 11 4.630296139400e+02 -2.462044997170e+03 8.412313472759e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220310. IVT= 86985 IEndB= 86985 NGot= 939524096 MDV= 876991212 LenX= 876991212 LenY= 876968570 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= 11175 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 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 -9.953240 -9.926659 -9.922142 -9.920433 -9.919591 -9.914860 -9.913618 -9.913547 -9.912962 -9.912840 -9.910026 -9.909930 -0.817521 -0.757710 -0.749191 -0.690158 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.03598 0.96282 0.73942 1.03976 1.05423 0.35582 0.79621 0.85585 0.01494 0.03856 0.03523 1.17433 0.81362 0.75415 0.49149 0.91184 0.93100 0.78143 0.10110 -0.02525 0.22949 1.17427 0.81416 0.72235 0.66437 0.87594 0.85737 0.93657 0.14857 0.11407 0.24939 1.17427 0.81419 0.72168 0.66384 0.84228 0.89460 0.93285 0.11790 0.14704 0.23907 1.17439 0.81374 0.75994 0.36873 0.91399 0.90846 0.76454 -0.27658 -0.06583 0.17492 1.17441 0.81379 0.76009 0.38720 0.93451 0.89157 0.75279 -0.11430 -0.13024 0.20371 1.17435 0.81384 0.75785 0.41466 0.92667 0.91446 0.77201 -0.15159 -0.33219 0.19936 1.17450 0.81389 0.73372 0.79066 0.77764 0.92091 0.83281 0.05761 0.17569 0.29749 1.17436 0.81409 0.74731 0.57164 0.93029 0.91620 0.77362 0.10841 0.14286 0.24910 1.17438 0.81404 0.75199 0.55194 0.90742 0.93614 0.76814 0.10209 0.17532 0.25325 1.17437 0.81405 0.75041 0.55456 0.90659 0.93861 0.76850 0.07012 0.20948 0.25513 1.17441 0.81409 0.75723 0.51235 0.93825 0.90199 0.76406 0.04454 0.04295 0.23123 1.17443 0.81416 0.75648 0.51583 0.93947 0.90726 0.74966 0.14178 -0.03417 0.25032 0.50966 0.23626 0.50966 0.23626 0.51074 0.25165 0.51074 0.25166 0.51564 0.24162 0.51412 0.24335 0.51503 0.24504 0.51381 0.24494 0.51596 0.26220 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 C C C C C C C C C C C C H H H H H H H H H 0.071187 -0.163208 -0.557064 -0.547711 0.463709 0.326473 0.510579 -0.574911 -0.427861 -0.434709 -0.441814 -0.181113 -0.215231 0.254083 0.254078 0.237613 0.237602 0.242746 0.242530 0.239929 0.241246 0.221848 0.00000 7.55561929e-01 -2.53354822e-01 -3.44461895e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9204 -0.6440 -0.0001 2.0255 -88.8474 -78.1647 -94.8110 -0.1679 -0.0004 0.0002 -1.5730 9.1096 -7.5366 -0.1679 -0.0004 0.0002 206.8994 26.2937 0.0097 62.7133 5.6362 0.0026 59.3497 -1.3633 0.0021 0.0005 -3200.5788 -1055.4385 -135.9437 -19.6989 0.0378 -60.9101 -0.0063 0.0470 -0.0021 -719.9250 -629.7912 -218.2933 -0.0009 0.0170 -15.6637 0 -473.4807097 3.256E-9 1.905E-4 -1.1694968,6.7727969,-5.6033001,-0.1248567,-0.0003173,0.0001624 C01 [X(C12H9I1)] 0.7555619 -0.2533548 -0.0000344 @ -0.000072974 -0.000009311 0.000000154 0.000452318 0.000416599 -0.000000456 0.000386484 -0.000020704 0.000003112 -0.000380282 -0.000013627 -0.000001974 0.000134673 -0.000409193 -0.000001530 -0.000588380 0.000102592 0.000001381 -0.000298755 -0.000659770 -0.000000488 0.000240242 0.000148666 0.000001490 -0.000116952 -0.000094156 -0.000000495 0.000251054 0.000275412 0.000001302 -0.000116215 0.000317643 -0.000000018 -0.000363695 -0.000068822 -0.000000941 0.000323079 0.000007745 -0.000000108 0.000027402 0.000009586 -0.000024043 0.000027854 0.000009941 0.000021487 0.000036578 0.000057027 0.000036616 0.000036978 0.000058702 -0.000035211 -0.000000298 0.000058722 0.000000006 0.000090677 -0.000057367 -0.000000165 -0.000053693 -0.000008443 0.000000101 0.000074034 -0.000055976 -0.000000166 -0.000090131 -0.000065265 -0.000000052 271.03286999999983 AuxInfo=1/0/N:13,9,11,4,10,3,12,6,7,5,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22IC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s1s5;s6;s7;s7;s8s10;s9s11;s3;s3;s4;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000146971 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H9I)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 271.03286999999983 0 1 AuxInfo=1/0/N:13,9,11,4,10,3,12,6,7,5,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22IC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s1s5;s6;s7;s7;s8s10;s9s11;s3;s3;s4;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9143.inp" -scrdir="/scratch/" chk=000146971-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 000146971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 127 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000730 0.000209 0.009232 0.001646 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.028565e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 684.3032945856 149 343 149 44 44 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 0 271.03286999999983 AuxInfo=1/0/N:13,9,11,4,10,3,12,6,7,5,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22IC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s1s5;s6;s7;s7;s8s10;s9s11;s3;s3;s4;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.433816 0.000000 3.610444 2.405168 0.000000 5.143822 2.403889 1.578463 0.000000 3.102903 1.428552 1.523545 2.460264 0.000000 5.456990 1.426312 2.465720 1.528361 2.368004 0.000000 5.029396 1.429192 3.784665 3.782799 2.524676 2.518799 0.000000 2.156232 2.411681 2.678501 3.843130 1.392153 3.651902 2.873833 0.000000 6.766652 2.427326 3.850697 2.678342 3.664630 1.396611 2.889926 4.830553 0.000000 4.452604 2.433482 4.366531 4.807598 2.868370 3.779475 1.435837 2.473316 4.319128 0.000000 6.458327 2.434562 4.809829 4.365912 3.784295 2.862990 1.434737 4.302118 2.489445 2.572017 0.000000 3.119385 2.780460 3.941391 4.825643 2.455801 4.201597 2.463475 1.437063 5.091311 1.402178 3.823274 0.000000 7.173578 2.772856 4.817410 3.930406 4.195601 2.440329 2.457507 5.067687 1.437906 3.820124 1.403327 4.913535 0.000000 3.533369 3.165670 1.106119 2.238142 2.180687 3.234009 4.477742 3.049007 4.570943 4.939976 5.529672 4.371615 5.549480 0.000000 3.532941 3.165998 1.106109 2.238186 2.180762 3.234386 4.478112 3.048939 4.571417 4.940230 5.530144 4.371692 5.549999 1.771150 0.000000 5.725226 3.165103 2.230346 1.105878 3.224353 2.189599 4.477638 4.559286 3.053199 5.527172 4.944121 5.554615 4.368225 2.973906 2.387605 0.000000 5.725662 3.165438 2.230389 1.105873 3.224733 2.189682 4.478020 4.559764 3.053137 5.527656 4.944390 5.555139 4.368311 2.387603 2.973653 1.774388 0.000000 7.635386 3.437399 4.436114 3.009623 4.547314 2.180037 3.985144 5.799222 1.095794 5.414922 3.468083 6.158749 2.196783 5.091994 5.092457 3.140727 3.140448 0.000000 5.277227 3.439794 5.461643 5.840042 3.964027 4.701809 2.201439 3.460266 5.024643 1.096058 2.862712 2.161864 4.248074 6.020386 6.020665 6.538393 6.538887 6.105985 0.000000 7.136550 3.438971 5.840620 5.460949 4.704517 3.958937 2.197800 5.003660 3.477277 2.857988 1.096225 4.243831 2.171038 6.538429 6.538908 6.024972 6.025268 4.361778 2.713854 0.000000 3.157485 3.874736 4.851767 5.862387 3.435582 5.294890 3.454216 2.188900 6.170452 2.164860 4.727704 1.094352 5.909967 5.180401 5.180408 6.575385 6.575940 7.244043 2.482330 4.978716 0.000000 8.263828 3.869218 5.857519 4.844928 5.291091 3.424388 3.447173 6.147749 2.185495 4.722809 2.160394 5.908687 1.096386 6.574255 6.574807 5.182289 5.182303 2.503461 4.980250 2.485876 6.862744 0.000000 C12H9I 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 0 271.03286999999983 AuxInfo=1/0/N:13,9,11,4,10,3,12,6,7,5,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22IC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s1s5;s6;s7;s7;s8s10;s9s11;s3;s3;s4;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3546874 0.2786086 0.2317547 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= 4560 NPrTT= 23076 LenC2= 4425 LenP2D= 15860. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 3.89D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 148 148 148 149 149 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -473.321914393111 -473.373154506330 -0.051240113218 -473.473763641169 -0.100609134839 -473.473141992586 0.000621648583 -473.479660702983 -0.006518710397 -473.480666203220 -0.001005500236 -473.480712654019 -0.000046450799 -473.480717034514 -0.000004380495 -473.480717521413 -0.000000486899 -473.480717536963 -0.000000015550 -473.480717543272 -0.000000006309 -473.480717543658 -0.000000000386 -473.480717543677 -0.000000000020 -473.480717543695 -0.000000000018 -473.480717544 14 4.630297323660e+02 -2.462045044953e+03 8.412313004575e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=64220554. IVT= 87229 IEndB= 87229 NGot= 939524096 MDV= 876990968 LenX= 876990968 LenY= 876968326 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= 11175 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= 939523723 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=64140071. 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= 11175 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= 6.70D-15 1.45D-09 XBig12= 6.05D+02 1.55D+01. AX will form 69 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.70D-15 1.45D-09 XBig12= 9.47D+01 2.34D+00. 66 vectors produced by pass 2 Test12= 6.70D-15 1.45D-09 XBig12= 9.31D-01 2.54D-01. 66 vectors produced by pass 3 Test12= 6.70D-15 1.45D-09 XBig12= 6.95D-04 4.63D-03. 47 vectors produced by pass 4 Test12= 6.70D-15 1.45D-09 XBig12= 8.25D-08 3.91D-05. 8 vectors produced by pass 5 Test12= 6.70D-15 1.45D-09 XBig12= 6.37D-12 2.26D-07. 2 vectors produced by pass 6 Test12= 6.70D-15 1.45D-09 XBig12= 2.97D-15 6.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 324 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.970 -1.065 154.637 0.001 0.001 60.104 473.318 4.254 322.336 0.009 0.000 93.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1015S 2017-07-20T11:23:40.000+02:00 -9.95324 -9.92666 -9.92214 -9.92044 -9.91958 -9.91486 -9.91362 -9.91354 -9.91296 -9.91284 -9.91002 -9.90993 -0.81752 -0.75771 -0.74919 -0.69016 -0.67042 -0.65762 -0.63228 -0.58733 -0.55923 -0.54147 -0.52646 -0.46205 -0.44303 -0.43996 -0.42282 -0.40435 -0.39471 -0.37688 -0.36078 -0.34963 -0.34953 -0.34010 -0.32553 -0.32040 -0.29927 -0.29471 -0.29444 -0.25992 -0.24579 -0.23497 -0.21659 -0.19123 -0.07207 -0.06393 -0.04880 -0.01458 0.03376 0.03705 0.04801 0.04851 0.09080 0.09632 0.11409 0.11679 0.11779 0.12283 0.13291 0.14199 0.16197 0.17310 0.17802 0.18718 0.20022 0.21414 0.21878 0.22143 0.23363 0.25496 0.26540 0.27181 0.28612 0.28798 0.30066 0.30906 0.32067 0.32187 0.33309 0.34233 0.34290 0.34659 0.35211 0.35961 0.37325 0.37600 0.38375 0.39400 0.40451 0.40991 0.42373 0.43248 0.43418 0.45804 0.46622 0.47084 0.49301 0.50535 0.51245 0.52306 0.53926 0.54292 0.56581 0.58759 0.60638 0.63113 0.65787 0.67430 0.71162 0.73959 0.74777 0.76642 0.77959 0.80780 0.89142 0.93864 0.94407 0.95559 0.96303 0.97825 0.99147 1.01802 1.04418 1.05415 1.11121 1.13392 1.15164 1.16931 1.17308 1.18365 1.19238 1.24604 1.26358 1.40741 1.43522 1.51958 13.16693 22.25926 22.48476 22.55515 22.58255 22.59690 22.60580 22.65940 22.68764 22.69245 22.71895 22.77688 22.81480 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 C C C C C C C C C C C C H H H H H H H H H 0.071153 -0.163098 -0.557081 -0.547731 0.463720 0.326312 0.510639 -0.574825 -0.427861 -0.434721 -0.441825 -0.181139 -0.215249 0.254090 0.254084 0.237617 0.237606 0.242734 0.242537 0.239927 0.241257 0.221854 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 I C C C C C C C C C C C C 0.071153 -0.163098 -0.048907 -0.072509 0.463720 0.326312 0.510639 -0.574825 -0.185126 -0.192183 -0.201899 0.060118 0.006605 0.00000 7.42794267e-01 2.89274957e-01 3.40559602e-05 2.42969962e+02 -1.06475330e+00 1.54637014e+02 1.29896129e-03 1.30290752e-03 6.01040644e+01 -10.5430 -0.0007 -0.0004 0.0002 4.3548 7.5144 69.8249 97.5756 125.0304 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 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 69.8105 97.5051 125.0296 200.0989 212.6964 213.6330 275.3618 433.6805 444.0340 473.6912 496.1133 507.0933 552.4418 556.5713 633.2799 633.7989 658.7473 752.5230 772.4521 814.5009 815.8145 822.7955 853.7199 906.4810 951.1870 962.8361 981.4717 1004.9287 1007.7430 1031.7983 1075.1015 1108.0126 1146.3943 1176.4946 1194.1709 1203.3980 1222.8976 1239.0453 1251.6779 1289.6193 1347.5373 1387.5063 1407.8028 1439.8596 1455.6304 1463.0804 1468.6388 1492.6227 1585.2046 1602.3672 1621.1862 2992.5424 3004.8087 3035.7559 3056.7789 3121.8232 3133.5928 3135.8859 3154.3901 3162.1794 5.8217 1.7663 6.9231 3.7477 11.1356 3.1396 4.5128 4.1315 3.4336 4.5151 3.7783 7.1427 2.6366 7.0684 5.7498 3.7829 6.1846 1.8881 1.2218 1.4962 4.8164 6.4021 2.1122 1.4101 3.3454 1.3404 1.3771 4.5927 1.9407 2.8209 3.1708 2.1511 1.1712 1.2249 1.4085 1.0979 1.3460 1.7930 1.9685 1.7645 3.3532 4.0091 1.8513 1.5327 2.5870 1.8804 1.6392 3.8365 6.9835 8.8122 7.4891 1.0594 1.0618 1.1026 1.1021 1.0858 1.0883 1.0921 1.0986 1.0960 0.0167 0.0099 0.0638 0.0884 0.2968 0.0844 0.2016 0.4578 0.3989 0.5969 0.5479 1.0821 0.4741 1.2901 1.3586 0.8953 1.5812 0.6299 0.4295 0.5848 1.8887 2.5536 0.9070 0.6827 1.7833 0.7321 0.7816 2.7327 1.1612 1.7694 2.1593 1.5559 0.9069 0.9989 1.1834 0.9368 1.1859 1.6218 1.8170 1.7290 3.5875 4.5474 2.1618 1.8722 3.2297 2.3715 2.0832 5.0360 10.3394 13.3309 11.5970 5.5899 5.6486 5.9867 6.0674 6.2346 6.2961 6.3274 6.4407 6.4572 0.1023 0.0173 0.2134 0.4539 0.9367 13.5932 0.0233 1.8064 0.1254 7.7213 3.6488 2.9680 0.6848 5.6088 0.0890 4.5808 0.4348 14.8912 19.6044 28.9916 0.5221 56.3346 57.4628 0.9674 2.9092 0.3641 2.0814 2.1894 0.9502 1.3286 51.6647 2.9664 0.2474 0.3854 3.6318 0.0144 4.3611 0.1898 6.3184 4.8162 18.1347 0.8819 6.0396 11.1260 2.0564 11.8363 17.2270 15.6683 39.7274 10.4917 0.7065 15.0487 34.2715 0.0075 25.6570 0.9621 1.7828 20.5570 40.4842 14.4064 53 6 6 6 6 6 6 6 6 6 6 6 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