Gaussian 09 GINC-KIMIK2064 CBGUSER 000149287 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 295.0096699999999 0 1 AuxInfo=1/0/N:14,8,11,10,12,5,9,13,7,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21IOOO1C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s5;s1s6;s5;s3s7;s8s9;s5;s11;s2s4s12;s3;s8;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17782.inp" -scrdir="/scratch/" chk=000149287.chk nprocshared=4 mem=3GB #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 000149287 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 127 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 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 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 (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 1 2 2 3 3 4 5 5 5 6 7 8 8 9 10 11 11 12 12 14 14 14 7 6 13 9 14 13 6 8 11 7 9 10 15 10 16 12 17 13 18 19 20 21 2.1035 1.41 1.3911 1.3638 1.4256 1.2261 1.3923 1.3967 1.453 1.3934 1.3932 1.3979 1.0873 1.3969 1.0843 1.3353 1.0843 1.4748 1.0845 1.0954 1.0955 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 6 6 8 2 2 5 1 1 6 5 5 10 3 3 7 8 8 9 5 5 12 11 11 13 2 2 4 3 3 3 19 19 20 2 3 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 14 14 14 13 14 8 11 11 5 7 7 6 9 9 10 15 15 7 10 10 9 16 16 12 17 17 13 18 18 4 12 12 19 20 21 20 21 21 121.5793 116.9664 118.8964 118.8377 122.2659 120.5929 117.6585 121.7486 121.121 119.8954 118.9835 119.9836 120.7618 119.2546 122.1145 117.825 120.0606 120.3273 115.081 124.5917 120.2117 119.056 120.7323 121.9595 120.6378 117.4027 121.9556 116.8188 121.2255 106.9096 111.8233 111.8157 106.5315 106.5327 112.7578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 14 14 9 9 9 8 8 11 11 6 6 11 11 6 6 8 8 2 2 5 5 1 1 6 6 5 5 15 15 3 3 7 7 5 5 17 17 11 11 18 18 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 6 6 13 13 9 9 14 14 14 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 5 7 4 12 7 10 19 20 21 2 7 2 7 10 15 10 15 12 17 12 17 1 9 1 9 3 10 3 10 9 16 9 16 8 16 8 16 13 18 13 18 2 4 2 4 0.0188 179.9991 179.9331 0.0056 -179.9925 -0.0197 -179.983 63.7793 -63.7478 179.9894 0.01 -0.0239 179.9967 -0.0001 179.9987 -179.9863 0.0124 0.0038 -179.9805 179.9901 0.0058 -0.114 179.9958 179.866 -0.0242 0.1091 -179.8631 -179.9992 0.0285 0.0047 -179.9931 -179.994 0.0082 -179.9926 0.005 -0.0192 179.9784 0.0213 -179.9911 -179.9947 -0.007 -0.026 -179.954 179.986 0.0579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 4753 NPrTT= 24390 LenC2= 4428 LenP2D= 15605. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 3.45D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01353 0.01435 0.01788 0.01847 0.02034 0.02072 0.02122 0.02123 0.02126 0.02130 0.02155 0.02165 0.02171 0.02178 0.02316 0.05097 0.09687 0.10448 0.10792 0.13781 0.14481 0.16000 0.16001 0.16006 0.16026 0.16250 0.16906 0.22134 0.22499 0.23798 0.24542 0.24711 0.25001 0.25025 0.25119 0.29528 0.32106 0.33651 0.34183 0.34221 0.34436 0.35139 0.35462 0.35548 0.35786 0.37545 0.39702 0.42252 0.42491 0.43180 0.45833 0.46050 0.47338 0.48797 0.58098 0.58368 0.87060 RFO step: Lambda=-1.64646427D-06. 1 2 0.00037167 0.00000020 0.00000401 0.00000401 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 4.01504 2.62952 2.77699 2.62461 2.77955 2.34884 2.70841 2.68065 2.73041 2.66784 2.68752 2.64594 2.07047 2.69566 2.06488 2.60283 2.07187 2.75782 2.06444 2.07634 2.09010 2.09011 2.13589 2.06881 2.06868 2.05785 2.15666 2.10700 2.06099 2.11519 2.10343 2.10232 2.07743 2.11272 2.07755 2.09292 2.02776 2.15670 2.09873 2.09362 2.09265 2.09691 2.12422 2.06693 2.09203 2.12968 2.13390 2.01960 2.03485 2.01173 2.23661 1.82421 1.93853 1.93853 1.91822 1.91823 1.92388 0.00016 -3.14141 -3.14100 -0.00040 3.14156 -0.00004 -3.14157 1.07394 -1.07389 -3.14158 -0.00001 0.00007 -3.14154 -0.00001 -3.14159 3.14152 -0.00006 -0.00004 3.14147 -3.14157 -0.00006 0.00004 -3.14158 -3.14153 0.00003 -0.00007 3.14153 3.14155 -0.00003 0.00000 -3.14157 3.14158 0.00001 -3.14157 0.00001 0.00002 -3.14159 -0.00022 3.14150 3.14145 -0.00002 0.00042 3.14089 -3.14128 -0.00082 0.00012 0.00009 0.00035 -0.00018 -0.00062 -0.00017 -0.00004 0.00019 0.00017 0.00018 0.00007 0.00015 0.00002 0.00014 0.00011 0.00024 0.00006 0.00014 0.00007 0.00012 0.00009 0.00009 -0.00003 -0.00008 -0.00001 0.00001 0.00000 0.00009 -0.00009 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00006 -0.00006 0.00008 -0.00005 -0.00003 -0.00001 -0.00006 0.00007 -0.00003 -0.00004 0.00007 0.00002 0.00004 -0.00006 -0.00005 -0.00006 0.00011 0.00007 0.00006 0.00007 -0.00006 -0.00006 -0.00006 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00004 0.00019 0.00004 0.00076 -0.00004 -0.00050 -0.00042 -0.00027 0.00008 0.00033 0.00016 -0.00030 0.00028 -0.00003 0.00015 0.00000 0.00003 0.00000 0.00039 0.00005 0.00017 -0.00005 -0.00005 0.00001 0.00064 0.00011 -0.00001 -0.00009 0.00021 -0.00003 -0.00017 -0.00011 -0.00023 0.00034 -0.00008 0.00022 -0.00014 0.00019 0.00003 -0.00022 0.00003 -0.00081 0.00078 -0.00004 -0.00005 0.00009 0.00021 -0.00034 0.00013 0.00012 -0.00036 0.00030 0.00019 0.00018 0.00018 -0.00048 -0.00048 0.00038 -0.00019 -0.00023 -0.00066 0.00046 0.00000 0.00000 -0.00001 0.00036 -0.00038 -0.00002 0.00002 -0.00010 -0.00007 -0.00003 -0.00003 0.00006 0.00005 0.00011 0.00018 0.00002 0.00009 0.00000 0.00004 -0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00019 0.00016 0.00012 0.00009 -0.00045 0.00084 -0.00042 0.00087 0.00069 -0.00010 0.00104 -0.00027 -0.00109 -0.00009 0.00008 0.00030 0.00005 0.00029 0.00022 0.00005 0.00008 0.00023 0.00023 0.00035 0.00013 -0.00013 0.00016 0.00017 0.00028 0.00028 -0.00020 -0.00077 -0.00003 0.00000 0.00003 0.00021 -0.00023 0.00002 0.00000 0.00003 -0.00004 0.00005 0.00018 -0.00023 0.00019 -0.00020 0.00001 -0.00002 0.00016 -0.00014 0.00000 -0.00021 0.00021 0.00008 0.00031 -0.00039 -0.00050 -0.00009 0.00059 0.00032 0.00027 0.00027 -0.00010 -0.00010 -0.00062 -0.00002 0.00000 -0.00007 0.00006 0.00001 0.00001 -0.00001 -0.00022 0.00020 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00003 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00009 -0.00003 0.00006 -0.00006 -0.00009 0.00005 0.00002 0.00016 0.00088 -0.00006 0.00180 -0.00031 -0.00159 -0.00051 -0.00020 0.00037 0.00037 0.00045 -0.00007 0.00033 0.00005 0.00038 0.00023 0.00038 0.00013 0.00026 0.00021 0.00034 0.00023 0.00023 -0.00019 -0.00013 0.00008 -0.00002 -0.00006 0.00041 -0.00026 -0.00015 -0.00011 -0.00019 0.00030 -0.00003 0.00040 -0.00037 0.00038 -0.00018 -0.00020 0.00001 -0.00065 0.00064 -0.00004 -0.00026 0.00030 0.00030 -0.00003 -0.00027 -0.00040 -0.00046 0.00086 0.00051 0.00045 0.00045 -0.00058 -0.00058 -0.00025 -0.00022 -0.00023 -0.00074 0.00052 0.00001 0.00001 -0.00001 0.00015 -0.00017 -0.00002 0.00000 -0.00009 -0.00008 0.00000 -0.00002 0.00009 0.00006 0.00007 0.00016 -0.00002 0.00008 -0.00002 0.00001 -0.00003 -0.00001 0.00004 0.00004 0.00002 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00027 0.00013 0.00018 0.00003 -0.00055 0.00089 -0.00041 0.00103 4.01592 2.62946 2.77879 2.62429 2.77796 2.34832 2.70821 2.68102 2.73078 2.66829 2.68744 2.64627 2.07052 2.69604 2.06511 2.60321 2.07200 2.75809 2.06464 2.07668 2.09034 2.09034 2.13570 2.06868 2.06875 2.05783 2.15660 2.10741 2.06073 2.11504 2.10332 2.10213 2.07774 2.11269 2.07795 2.09255 2.02814 2.15652 2.09852 2.09363 2.09200 2.09756 2.12418 2.06667 2.09233 2.12998 2.13387 2.01933 2.03445 2.01127 2.23747 1.82472 1.93898 1.93898 1.91765 1.91765 1.92364 -0.00005 3.14155 3.14144 0.00012 3.14157 -0.00002 -3.14158 1.07409 -1.07407 3.14159 -0.00001 -0.00002 3.14156 0.00000 3.14158 -3.14158 0.00000 0.00002 -3.14155 -3.14159 0.00002 0.00003 -3.14158 -3.14156 0.00002 -0.00003 3.14157 3.14157 -0.00002 0.00001 -3.14159 -3.14157 0.00001 -3.14159 0.00001 0.00000 -3.14158 0.00006 -3.14156 -3.14156 0.00001 -0.00012 -3.14140 3.14150 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000618 0.000098 0.001416 0.000372 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.514854e-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 1 2 2 3 3 4 5 5 5 6 7 8 8 9 10 11 11 12 12 14 14 14 7 6 13 9 14 13 6 8 11 7 9 10 15 10 16 12 17 13 18 19 20 21 2.1247 1.3915 1.4695 1.3889 1.4709 1.243 1.4332 1.4185 1.4449 1.4118 1.4222 1.4002 1.0956 1.4265 1.0927 1.3774 1.0964 1.4594 1.0925 1.0988 1.106 1.106 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 6 9 6 6 8 2 2 5 1 1 6 5 5 10 3 3 7 8 8 9 5 5 12 11 11 13 2 2 4 3 3 3 19 19 20 2 3 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 14 14 14 13 14 8 11 11 5 7 7 6 9 9 10 15 15 7 10 10 9 16 16 12 17 17 13 18 18 4 12 12 19 20 21 20 21 21 122.3775 118.534 118.5264 117.9061 123.5675 120.7221 118.0862 121.1917 120.5174 120.4543 119.0282 121.0497 119.0347 119.9156 116.1823 123.5695 120.2482 119.9558 119.8999 120.1443 121.7088 118.4265 119.8647 122.0217 122.2637 115.7146 116.5881 115.2638 128.1481 104.5196 111.0694 111.0694 109.9061 109.9062 110.2305 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 13 13 6 6 14 14 9 9 9 8 8 11 11 6 6 11 11 6 6 8 8 2 2 5 5 1 1 6 6 5 5 15 15 3 3 7 7 5 5 17 17 11 11 18 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 6 6 13 13 9 9 14 14 14 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 5 7 4 12 7 10 19 20 21 2 7 2 7 10 15 10 15 12 17 12 17 1 9 1 9 3 10 3 10 9 16 9 16 8 16 8 16 13 18 13 18 2 4 2 0.0094 180.0106 180.0339 -0.0229 179.9983 -0.0022 -179.9987 61.5322 -61.5295 180.0006 -0.0006 0.004 180.0028 -0.0004 180.0004 -180.004 -0.0033 -0.0026 -180.007 -179.9989 -0.0033 0.0023 -179.9994 -179.9965 0.0017 -0.0041 179.9964 179.9977 -0.0019 0.0002 -179.9989 -180.0006 0.0003 -179.9986 0.0006 0.0009 -179.9999 -0.0125 -180.0055 -180.008 -0.001 0.0243 -180.0403 180.0178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.0096699999999 AuxInfo=1/0/N:14,8,11,10,12,5,9,13,7,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21IOOO1C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s5;s1s6;s5;s3s7;s8s9;s5;s11;s2s4s12;s3;s8;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.183261 0.000000 3.236430 4.811117 0.000000 5.137384 2.289971 7.100872 0.000000 4.385547 2.434064 4.164256 4.073136 0.000000 3.065266 1.409962 3.665879 3.569835 1.392302 0.000000 2.103508 2.398611 2.412702 4.688548 2.433419 1.393352 0.000000 4.904134 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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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 1.03541 0.96394 1.09242 0.67485 1.05714 0.81239 0.26644 0.83672 0.03377 0.01018 0.03038 1.13232 0.85930 0.95134 0.88302 0.99198 1.21876 1.23725 0.11998 0.37478 0.45350 1.13223 0.85943 0.94253 0.88190 0.97227 1.19312 1.30136 0.12282 0.35243 0.46301 1.13250 0.85915 0.97782 0.84729 1.11985 1.25583 1.01167 0.26532 0.35798 0.36143 1.17421 0.81394 0.75343 0.37584 0.93488 0.90736 0.82797 -0.09934 -0.34057 0.22234 1.17435 0.81375 0.76845 0.31367 0.82393 0.90240 0.84074 -0.05237 -0.11784 0.16880 1.17431 0.81394 0.72078 0.82716 0.92437 0.81620 0.86464 0.26685 0.03435 0.30642 1.17434 0.81396 0.74971 0.58339 0.92475 0.94886 0.75575 0.11496 0.16414 0.23608 1.17436 0.81393 0.77756 0.24835 0.82217 0.92934 0.82279 -0.10429 -0.20517 0.16535 1.17425 0.81407 0.74618 0.52736 0.94931 0.90967 0.80823 0.12842 0.06121 0.28162 1.17439 0.81395 0.76188 0.49115 0.92878 0.96389 0.73137 -0.01098 0.17080 0.22706 1.17433 0.81409 0.75483 0.52772 0.97152 0.89066 0.78245 0.13346 0.04816 0.23741 1.17451 0.81397 0.80093 0.23062 0.80438 0.91816 0.76858 0.06905 0.14444 0.15859 1.17427 0.81429 0.74905 0.68610 0.80778 0.88621 0.97646 0.13259 0.16245 0.17659 0.51822 0.23587 0.51768 0.21867 0.51882 0.22752 0.51272 0.22500 0.51496 0.22309 0.51571 0.25431 0.51566 0.25439 5.2735 -6.1368 -0.0048 8.0913 -91.1707 -89.6248 -96.6813 5.3968 0.0085 -0.0101 1.3216 2.8675 -4.1891 5.3968 0.0085 -0.0101 74.6885 -123.7868 0.1157 -11.1981 -104.7025 -0.0024 -21.3226 -36.4298 -0.0328 0.0024 -2818.0044 -1519.2757 -123.2506 -25.1807 0.2839 -66.7268 0.0864 0.0845 0.2965 -807.6805 -520.1135 -325.5608 0.0341 -0.0043 -50.4896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.0096699999999 AuxInfo=1/0/N:14,8,11,10,12,5,9,13,7,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21IOOO1C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s5;s1s6;s5;s3s7;s8s9;s5;s11;s2s4s12;s3;s8;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.202999 0.000000 3.166419 4.790028 0.000000 5.125080 2.310723 7.098693 0.000000 4.448982 2.455211 4.231615 4.148849 0.000000 3.090892 1.391484 3.681427 3.592644 1.433229 0.000000 2.124669 2.403959 2.386342 4.713703 2.478517 1.411762 0.000000 4.966756 3.731891 3.740535 5.565057 1.418537 2.451173 2.842090 0.000000 3.098362 3.702355 1.388882 5.996202 2.844187 2.442162 1.422174 2.447443 0.000000 4.442993 4.217151 2.480902 6.348087 2.453894 2.825805 2.470090 1.400168 1.426484 0.000000 5.540928 2.821489 5.673882 3.653605 1.444869 2.465803 3.773858 2.523177 4.287800 3.797102 0.000000 5.614753 2.473831 6.450225 2.432206 2.465112 2.841181 4.252672 3.776396 5.113308 4.918730 1.377360 0.000000 4.637435 1.469521 6.146364 1.242951 2.910619 2.507129 3.777047 4.328564 4.948788 5.167320 2.481644 1.459377 0.000000 4.611477 6.122815 1.470876 8.430149 5.140260 4.900078 3.740314 4.281950 2.458485 2.882127 6.567058 7.522311 7.405617 0.000000 6.062396 4.621421 4.639952 6.213604 2.172863 3.443521 3.937728 1.095647 3.441866 2.165893 2.760175 4.130736 4.973488 4.935852 0.000000 5.287135 5.309821 2.751395 7.427920 3.440974 3.918494 3.459595 2.163275 2.189595 1.092689 4.682887 5.891959 6.235380 2.551472 2.491286 0.000000 6.545221 3.917726 6.314775 4.566653 2.190413 3.454427 4.660701 2.759727 4.933674 4.152878 1.096388 2.145489 3.473094 7.024960 2.542855 4.857009 0.000000 6.639476 3.450717 7.535169 2.701154 3.468926 3.932901 5.343993 4.685773 6.189132 5.911349 2.167266 1.092452 2.169500 8.579742 4.865936 6.838468 2.506624 0.000000 4.844347 6.833060 2.044772 9.140008 6.113208 5.711158 4.430295 5.344210 3.320089 3.949652 7.553551 8.433371 8.188817 1.098752 6.030298 3.645921 8.067616 9.507587 0.000000 5.178178 6.401441 2.134592 8.673644 5.191498 5.130001 4.110654 4.208305 2.786429 2.873222 6.568081 7.600156 7.605256 1.106036 4.730401 2.355475 6.928684 8.626226 1.805024 0.000000 5.178108 6.401422 2.134593 8.673723 5.191489 5.129986 4.110626 4.208299 2.786411 2.873214 6.568097 7.600171 7.605190 1.106037 4.730403 2.355485 6.928733 8.626271 1.805027 1.814572 0.000000 0.5970774 0.3802265 0.2326518 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= 154 154 154 154 154 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4753 NPrTT= 24390 LenC2= 4420 LenP2D= 15496. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 4.00D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 154 154 154 154 154 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -621.346605388054 -621.197287874437 0.149317513617 -621.461128334955 -0.263840460518 -621.499762448040 -0.038634113085 -621.553227158722 -0.053464710683 -621.561592982882 -0.008365824159 -621.562277699858 -0.000684716976 -621.562349979359 -0.000072279501 -621.562363884978 -0.000013905619 -621.562364779644 -0.000000894667 -621.562364817770 -0.000000038126 -621.562364828459 -0.000000010689 -621.562364829800 -0.000000001341 -621.562364830013 -0.000000000212 -621.562364830041 -0.000000000028 -621.562364830051 -0.000000000010 -621.562364830 16 6.115616937316e+02 -3.061693616488e+03 1.021103710595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080752. IVT= 92527 IEndB= 92527 NGot= 402653184 MDV= 329470563 LenX= 329470563 LenY= 329446097 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.07473519e+00 -2.41440148e+00 -1.89843878e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.000739738 0.007861496 0.000037419 0.023492240 0.011662433 -0.000020325 -0.000830112 0.033569249 0.000007545 -0.020024026 0.031947691 -0.000027843 -0.016137625 -0.025812055 0.000020147 -0.011497208 0.021512200 -0.000011401 -0.000675038 0.019747165 -0.000062183 0.011547246 -0.000626114 -0.000002396 0.012514678 -0.016660678 -0.000022233 -0.017835746 -0.032343024 0.000008826 0.030146058 -0.011349659 0.000003925 -0.020134516 0.015680619 -0.000062322 -0.013117211 -0.041476912 0.000121702 0.025922932 0.001850523 0.000077813 -0.002521354 -0.004989947 -0.000007759 0.007095533 0.003092029 0.000007793 0.001232140 -0.008055498 -0.000002429 -0.007294835 0.003238805 0.000003100 0.000924973 0.006693548 0.000005757 -0.001778818 -0.007789835 -0.003382108 -0.001769048 -0.007752033 0.003306973 0.041476912 0.013695511 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -621.578377315575 -621.578556480811 -0.000179165236 -621.578528482886 0.000027997925 -621.578560696522 -0.000032213636 -621.578561477334 -0.000000780812 -621.578561867283 -0.000000389949 -621.578561874783 -0.000000007499 -621.578561875551 -0.000000000768 -621.578561875612 -0.000000000062 -621.578561875637 -0.000000000025 -621.578561875624 0.000000000013 -621.578561876 11 6.107677073170e+02 -3.036644593121e+03 1.009187773790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080752. IVT= 92527 IEndB= 92527 NGot= 402653184 MDV= 329470563 LenX= 329470563 LenY= 329446097 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= 12090 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 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 -18.826029 -18.821370 -18.762441 -10.036506 -10.002324 -10.001815 -9.972046 -9.964958 -9.951549 -9.946364 -9.941074 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0.832402 0.842926 0.869298 0.895851 0.930892 0.937545 0.954587 0.997493 1.029544 1.038276 1.043497 1.058918 1.090637 1.123977 1.162826 1.191534 1.221461 1.231812 1.285621 1.366715 1.398198 1.659745 1.725846 1.784454 13.272250 22.223892 22.419232 22.486898 22.492650 22.538798 22.546226 22.620984 22.697210 22.714301 22.765809 41.501615 41.542660 41.548876 29.114778 29.116038 29.116688 15.957266 15.956677 15.954565 15.958167 15.955401 15.954532 15.953096 15.954414 15.954343 15.954288 2.504767 2.543941 2.734151 1.620629 1.599582 1.543046 1.831119 1.590920 0.881643 1.781169 1.728190 1.368415 1.744803 1.302705 1.459962 1.621520 1.185291 1.403435 1.378446 1.539701 1.447822 1.279066 2.144516 1.224941 1.748006 1.365358 1.575559 1.425094 2.170756 1.986668 1.488312 1.280737 2.338185 0.780443 1.530672 1.334032 1.768337 1.325685 1.591389 1.819515 1.912976 1.964524 1.126623 0.715571 0.190832 1.700890 1.299852 1.049203 1.968562 1.242549 1.393782 1.801110 1.709371 1.220935 1.642897 1.848175 1.460243 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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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 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 1.03561 0.96163 1.09116 0.67166 1.05604 0.81331 0.27325 0.83945 0.03417 0.00995 0.03112 1.13240 0.85923 0.95505 0.89936 0.98590 1.20567 1.22566 0.15268 0.37426 0.45723 1.13234 0.85932 0.94843 0.89990 0.95547 1.17468 1.29698 0.14144 0.36746 0.47137 1.13255 0.85911 0.98132 0.85352 1.14745 1.20117 1.02046 0.30053 0.32522 0.36628 1.17426 0.81399 0.75149 0.40328 0.92478 0.89226 0.82695 -0.11594 -0.30629 0.22992 1.17440 0.81377 0.76949 0.34103 0.83393 0.89089 0.81650 -0.05008 -0.11346 0.17205 1.17439 0.81396 0.72229 0.82098 0.91080 0.80205 0.85733 0.26738 0.04873 0.30868 1.17437 0.81400 0.75046 0.58187 0.91597 0.94312 0.75453 0.08685 0.15053 0.23899 1.17446 0.81396 0.77658 0.31213 0.80546 0.91674 0.80561 -0.08542 -0.19565 0.17734 1.17429 0.81412 0.74480 0.53659 0.94208 0.89174 0.81080 0.11933 0.05586 0.28030 1.17444 0.81399 0.76179 0.51972 0.92152 0.95660 0.71765 -0.01485 0.16645 0.22834 1.17434 0.81417 0.75242 0.52782 0.95941 0.87826 0.79393 0.12867 0.02946 0.25179 1.17463 0.81392 0.80252 0.25936 0.76885 0.91419 0.76036 0.08133 0.12743 0.16640 1.17436 0.81430 0.74976 0.69534 0.75767 0.90683 0.96947 0.10798 0.17849 0.18055 0.51391 0.24580 0.51426 0.23267 0.51349 0.23969 0.50848 0.23591 0.51172 0.23132 0.51117 0.25970 0.51117 0.25970 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 I O O O C C C C C C C C C C H H H H H H H 0.182664 -0.247418 -0.247387 -0.187621 0.405297 0.351468 -0.726576 -0.410688 0.498801 -0.369917 -0.245640 -0.310263 0.131000 -0.534738 0.240293 0.253070 0.246823 0.255613 0.256957 0.229130 0.229129 0.00000 2.06969043e+00 -2.49904631e+00 -1.27904603e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2606 -6.3519 -0.0003 8.2475 -87.1156 -90.1172 -97.4351 6.8691 -0.0005 0.0038 4.4403 1.4388 -5.8791 6.8691 -0.0005 0.0038 75.6087 -121.3789 -0.0478 -8.9795 -101.9324 -0.0128 -21.7224 -34.5286 -0.0169 -0.0066 -2806.8077 -1534.7296 -124.8815 -5.9620 -0.1240 -64.6818 -0.1353 -0.1459 -0.2250 -826.7247 -540.3295 -329.4236 -0.0450 -0.0267 -53.2326 0 -621.5785619 3.13E-9 1.806E-4 3.3012744,1.0697122,-4.3709866,5.1070425,-0.0003424,0.0028335 C01 [X(C10H7I1O3)] 2.0696904 -2.4990463 -0.0001279 @ 0.000000964 0.000117531 -0.000000684 0.000289894 0.000239882 0.000024353 0.000378634 -0.000402718 0.000001246 0.000162453 -0.000075202 0.000050171 0.000035132 0.000218576 0.000001088 -0.000157510 -0.000246277 0.000012067 0.000046035 -0.000034682 -0.000000182 -0.000040556 -0.000151501 -0.000000695 0.000219586 0.000257315 -0.000001616 0.000115751 0.000031714 -0.000000556 -0.000024598 -0.000181620 -0.000001668 -0.000010975 -0.000007558 0.000044795 -0.000572902 0.000068254 -0.000125624 -0.000785590 0.000438178 0.000000416 0.000062527 -0.000029804 0.000000155 0.000056673 -0.000103343 0.000000125 0.000056500 -0.000069728 -0.000004528 -0.000081027 -0.000000249 0.000001455 0.000124299 0.000047658 0.000000081 0.000062290 -0.000058361 -0.000060095 0.000062420 -0.000058066 0.000059697 295.0096699999999 AuxInfo=1/0/N:14,8,11,10,12,5,9,13,7,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21IOOO1C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s5;s1s6;s5;s3s7;s8s9;s5;s11;s2s4s12;s3;s8;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000149287 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H7IO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.0096699999999 0 1 AuxInfo=1/0/N:14,8,11,10,12,5,9,13,7,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21IOOO1C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s5;s1s6;s5;s3s7;s8s9;s5;s11;s2s4s12;s3;s8;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5855.inp" -scrdir="/scratch/" chk=000149287-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 000149287 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 127 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000729 0.000168 0.001901 0.000614 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.147656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 795.1105419916 155 359 155 49 49 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 21 21 21 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 0 295.0096699999999 AuxInfo=1/0/N:14,8,11,10,12,5,9,13,7,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21IOOO1C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s5;s1s6;s5;s3s7;s8s9;s5;s11;s2s4s12;s3;s8;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.203000 0.000000 3.166418 4.790028 0.000000 5.125079 2.310722 7.098692 0.000000 4.448982 2.455211 4.231615 4.148848 0.000000 3.090892 1.391484 3.681428 3.592644 1.433229 0.000000 2.124669 2.403959 2.386342 4.713703 2.478518 1.411762 0.000000 4.966756 3.731891 3.740534 5.565057 1.418537 2.451173 2.842090 0.000000 3.098363 3.702355 1.388881 5.996202 2.844187 2.442163 1.422175 2.447443 0.000000 4.442994 4.217151 2.480902 6.348087 2.453894 2.825805 2.470091 1.400168 1.426485 0.000000 5.540929 2.821489 5.673882 3.653606 1.444869 2.465803 3.773858 2.523177 4.287801 3.797102 0.000000 5.614753 2.473830 6.450225 2.432207 2.465111 2.841180 4.252672 3.776396 5.113308 4.918730 1.377360 0.000000 4.637435 1.469521 6.146364 1.242951 2.910618 2.507128 3.777046 4.328563 4.948788 5.167319 2.481645 1.459377 0.000000 4.611477 6.122815 1.470877 8.430149 5.140261 4.900079 3.740314 4.281950 2.458485 2.882128 6.567058 7.522312 7.405617 0.000000 6.062397 4.621421 4.639952 6.213604 2.172863 3.443521 3.937728 1.095647 3.441866 2.165892 2.760175 4.130736 4.973488 4.935851 0.000000 5.287135 5.309821 2.751395 7.427920 3.440974 3.918494 3.459595 2.163275 2.189595 1.092690 4.682888 5.891959 6.235380 2.551472 2.491285 0.000000 6.545222 3.917726 6.314775 4.566654 2.190413 3.454427 4.660701 2.759726 4.933674 4.152878 1.096387 2.145489 3.473094 7.024960 2.542856 4.857009 0.000000 6.639477 3.450717 7.535169 2.701154 3.468926 3.932901 5.343993 4.685773 6.189132 5.911349 2.167266 1.092452 2.169500 8.579742 4.865937 6.838469 2.506625 0.000000 4.844347 6.833060 2.044773 9.140007 6.113209 5.711159 4.430295 5.344210 3.320089 3.949653 7.553551 8.433371 8.188817 1.098752 6.030298 3.645921 8.067616 9.507588 0.000000 5.178178 6.401441 2.134592 8.673644 5.191499 5.130002 4.110654 4.208306 2.786428 2.873223 6.568081 7.600156 7.605256 1.106035 4.730400 2.355476 6.928684 8.626226 1.805024 0.000000 5.178108 6.401423 2.134594 8.673723 5.191490 5.129986 4.110627 4.208300 2.786411 2.873214 6.568097 7.600172 7.605190 1.106037 4.730403 2.355485 6.928734 8.626272 1.805027 1.814572 0.000000 C10H7IO3 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 0 295.0096699999999 AuxInfo=1/0/N:14,8,11,10,12,5,9,13,7,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21IOOO1C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s5;s1s6;s5;s3s7;s8s9;s5;s11;s2s4s12;s3;s8;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.5970774 0.3802265 0.2326517 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= 4753 NPrTT= 24390 LenC2= 4420 LenP2D= 15496. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 4.00D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 154 154 154 154 154 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -621.377114775810 -621.205533239419 0.171581536391 -621.477102520763 -0.271569281344 -621.494993814585 -0.017891293822 -621.565757940681 -0.070764126096 -621.577390610645 -0.011632669964 -621.578438538937 -0.001047928292 -621.578544867066 -0.000106328129 -621.578566185939 -0.000021318873 -621.578567450606 -0.000001264667 -621.578567556017 -0.000000105410 -621.578567586905 -0.000000030888 -621.578567591585 -0.000000004680 -621.578567592286 -0.000000000701 -621.578567592341 -0.000000000055 -621.578567592356 -0.000000000015 -621.578567592352 0.000000000005 -621.578567592 17 6.107675370156e+02 -3.036644297796e+03 1.009187651197e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=75081004. IVT= 92779 IEndB= 92779 NGot= 402653184 MDV= 329470311 LenX= 329470311 LenY= 329445845 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652815 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=74994776. 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= 12090 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.87D-15 1.52D-09 XBig12= 7.27D+02 1.60D+01. AX will form 66 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.87D-15 1.52D-09 XBig12= 1.88D+02 2.82D+00. 63 vectors produced by pass 2 Test12= 7.87D-15 1.52D-09 XBig12= 1.22D+00 2.32D-01. 63 vectors produced by pass 3 Test12= 7.87D-15 1.52D-09 XBig12= 1.23D-03 4.10D-03. 54 vectors produced by pass 4 Test12= 7.87D-15 1.52D-09 XBig12= 3.27D-07 1.48D-04. 12 vectors produced by pass 5 Test12= 7.87D-15 1.52D-09 XBig12= 5.00D-11 8.45D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.52D-09 XBig12= 6.40D-15 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 323 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.293 16.174 180.190 0.007 -0.013 53.816 455.247 72.025 402.941 -0.009 -0.017 79.110 (Enter /mnt/data/applications/G09/g09/l716.exe) PT863.300S 2017-07-30T20:50:56.000+02:00 -18.82603 -18.82137 -18.76244 -10.03651 -10.00233 -10.00182 -9.97204 -9.96496 -9.95156 -9.94637 -9.94107 -9.93584 -9.93570 -1.01781 -0.99943 -0.95310 -0.81323 -0.76784 -0.72048 -0.71003 -0.66567 -0.63999 -0.60428 -0.59732 -0.56814 -0.52235 -0.48784 -0.47987 -0.47075 -0.43761 -0.42466 -0.41859 -0.41180 -0.40342 -0.39531 -0.37576 -0.36854 -0.35927 -0.35156 -0.32767 -0.31972 -0.31315 -0.30223 -0.27060 -0.26009 -0.23667 -0.22473 -0.21769 -0.20970 -0.10817 -0.06773 -0.06120 -0.04440 0.02004 0.02397 0.04291 0.04746 0.05147 0.06467 0.08191 0.09006 0.09571 0.10475 0.12234 0.12800 0.14398 0.15110 0.15688 0.17028 0.18218 0.20240 0.21191 0.21869 0.22227 0.23657 0.24072 0.26561 0.27316 0.28111 0.28189 0.29894 0.30606 0.31172 0.33365 0.34549 0.34825 0.35112 0.35941 0.36577 0.37437 0.38032 0.38923 0.40236 0.41320 0.41694 0.43093 0.43524 0.45357 0.45933 0.47705 0.51130 0.51638 0.51799 0.53760 0.58283 0.60004 0.62437 0.64273 0.69532 0.70959 0.72139 0.74428 0.74872 0.77048 0.79742 0.81186 0.82806 0.83239 0.84293 0.86932 0.89585 0.93090 0.93753 0.95457 0.99752 1.02955 1.03827 1.04353 1.05895 1.09064 1.12398 1.16284 1.19156 1.22147 1.23183 1.28563 1.36672 1.39820 1.65974 1.72586 1.78447 13.27223 22.22389 22.41923 22.48689 22.49266 22.53880 22.54622 22.62098 22.69721 22.71430 22.76581 41.50162 41.54266 41.54888 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 I O O O C C C C C C C C C C H H H H H H H 0.182621 -0.247396 -0.247402 -0.187602 0.405346 0.351549 -0.726538 -0.410652 0.498569 -0.369916 -0.245620 -0.310289 0.130983 -0.534680 0.240285 0.253117 0.246809 0.255628 0.256942 0.229124 0.229123 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 I O O O C C C C C C C C C C 0.182621 -0.247396 -0.247402 -0.187602 0.405346 0.351549 -0.726538 -0.170367 0.498569 -0.116799 0.001189 -0.054661 0.130983 0.180509 0.00000 1.09169115e+00 3.05580964e+00 -3.36749789e-04 2.20292754e+02 1.61736197e+01 1.80190217e+02 6.59227067e-03 -1.31058224e-02 5.38164059e+01 -7.6997 -3.7950 -0.0004 0.0002 0.0005 5.7692 53.1152 87.6490 105.3371 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 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