Gaussian 09 GINC-KIMIK2025 CBGUSER 000230307 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 254.9888699999999 0 1 AuxInfo=1/0/N:11,10,9,7,6,8,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20IOOC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s1s6;s7s8;s2;s3;s6;s7;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20861.inp" -scrdir="/scratch/" chk=000230307.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230307 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 127 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 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 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 (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 1 2 2 3 3 4 4 5 6 6 7 7 8 9 10 10 10 11 11 11 8 4 10 5 11 5 6 7 8 12 9 13 9 14 15 16 17 18 19 20 2.1149 1.3735 1.4503 1.3828 1.449 1.4262 1.4018 1.3947 1.3945 1.0924 1.4041 1.0871 1.3875 1.0905 1.0961 1.095 1.095 1.0938 1.0977 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 5 3 3 4 4 4 8 5 5 9 1 1 6 7 7 8 2 2 2 15 15 16 3 3 3 18 18 19 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 5 6 6 4 7 7 8 12 12 9 13 13 6 9 9 8 14 14 15 16 17 16 17 17 18 19 20 19 20 20 118.2144 117.4234 127.7264 112.6392 119.6344 115.1062 124.9755 119.9183 119.0105 118.885 122.1045 120.0836 121.008 118.9084 118.6734 119.332 121.9947 119.3585 119.3688 121.2727 101.6884 110.0772 110.0759 111.7282 111.7336 111.1576 110.3981 101.5668 110.4033 110.9834 112.0399 110.9851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 4 11 11 5 5 5 2 2 6 6 2 2 5 5 3 3 4 4 4 4 12 12 5 5 13 13 1 1 6 6 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 10 10 10 5 5 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 5 6 15 16 17 4 7 18 19 20 3 7 3 7 8 12 8 12 9 13 9 13 1 9 1 9 8 14 8 14 7 14 7 14 -0.0425 179.9654 -179.99 61.4476 -61.4218 -179.9759 0.0297 -62.2437 179.976 62.1915 0.022 -179.9833 -179.9864 0.0083 179.9879 -0.0121 -0.0049 179.9951 179.9889 -0.0096 -0.0052 179.9963 179.9955 -0.0016 -0.0045 179.9984 -0.0012 179.9982 179.9973 -0.0033 -179.9924 0.0083 0.0047 -179.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 120 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 20 20 20 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= 3486 NPrTT= 17448 LenC2= 3399 LenP2D= 12125. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 5.52D-04 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01027 0.01045 0.01870 0.01919 0.01955 0.01970 0.02020 0.02095 0.02102 0.02114 0.02149 0.02180 0.02212 0.09847 0.09913 0.10608 0.10705 0.13343 0.14756 0.15933 0.15996 0.16000 0.16000 0.16000 0.16000 0.16032 0.16208 0.21894 0.23522 0.24512 0.24808 0.24980 0.25267 0.29765 0.33383 0.33865 0.33984 0.34159 0.34244 0.34375 0.34433 0.34549 0.34783 0.35338 0.37444 0.38012 0.41951 0.43888 0.44091 0.45193 0.46605 0.47445 0.49446 0.59979 RFO step: Lambda=-2.24226250D-06. 1 2 3 0.00148698 0.00000228 0.00000000 0.00000157 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 4.07436 2.64079 2.78604 2.66334 2.76846 2.70845 2.67734 2.67443 2.65905 2.06480 2.67149 2.06698 2.66084 2.06531 2.08107 2.08286 2.08297 2.09255 2.07874 2.09252 2.14889 2.05158 2.23379 1.97444 2.07496 2.05132 2.15221 2.07966 2.10748 2.04465 2.13105 2.12452 2.09333 2.06533 2.07843 2.09239 2.11236 2.06739 2.09621 2.11959 1.81053 1.94352 1.94273 1.92799 1.92774 1.90984 1.94242 1.83330 1.94303 1.91427 1.91507 1.91413 -0.00501 3.13575 3.13928 1.06549 -1.07081 3.13841 -0.00305 -1.07245 3.14044 1.07001 -0.00028 3.14119 -3.14099 0.00047 -3.14135 -0.00140 -0.00051 3.13944 3.14137 -0.00016 -0.00009 3.14157 3.13815 0.00015 -0.00172 -3.13971 -0.00027 -3.14144 3.14126 0.00009 -3.13773 0.00343 0.00024 3.14140 -0.00015 -0.00004 -0.00033 0.00037 -0.00065 -0.00029 0.00027 -0.00002 -0.00032 -0.00004 -0.00012 -0.00002 0.00004 -0.00005 -0.00003 -0.00003 0.00003 0.00001 0.00000 0.00002 -0.00035 -0.00010 -0.00001 0.00007 -0.00006 -0.00007 -0.00004 0.00010 -0.00007 -0.00002 0.00009 -0.00003 0.00000 0.00003 -0.00001 -0.00010 0.00012 -0.00006 0.00010 -0.00003 0.00002 -0.00005 -0.00008 0.00006 0.00004 0.00001 0.00009 -0.00017 0.00006 0.00002 -0.00004 0.00003 -0.00005 -0.00005 0.00001 -0.00004 0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00003 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00013 0.00001 -0.00009 0.00017 -0.00010 0.00004 -0.00004 0.00006 -0.00011 0.00001 -0.00007 -0.00006 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00017 0.00025 0.00025 -0.00024 -0.00001 0.00004 0.00003 -0.00007 0.00001 -0.00003 0.00002 0.00007 0.00004 -0.00011 -0.00003 -0.00004 0.00007 -0.00007 0.00009 -0.00002 -0.00009 0.00000 -0.00001 0.00005 0.00004 0.00001 0.00009 -0.00015 0.00012 0.00000 -0.00003 -0.00003 -0.00016 -0.00003 -0.00004 -0.00005 -0.00005 0.00010 0.00003 0.00013 0.00017 0.00024 0.00003 0.00010 -0.00011 -0.00004 -0.00008 -0.00008 0.00004 0.00003 0.00009 0.00008 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00091 0.00000 -0.00084 0.00101 -0.00183 -0.00069 0.00064 0.00001 -0.00076 -0.00010 -0.00032 -0.00006 0.00014 -0.00017 -0.00009 -0.00008 0.00009 0.00012 0.00000 0.00013 -0.00118 -0.00051 0.00018 0.00011 -0.00028 0.00000 -0.00041 0.00040 -0.00022 -0.00031 0.00053 -0.00004 -0.00008 0.00012 -0.00007 -0.00047 0.00053 -0.00039 0.00070 -0.00030 0.00035 -0.00029 -0.00052 0.00047 0.00027 -0.00023 0.00076 -0.00097 0.00050 0.00004 -0.00038 0.00003 -0.00276 -0.00291 0.00046 -0.00014 0.00073 -0.00129 -0.00135 0.00030 0.00042 0.00070 -0.00005 0.00001 0.00011 0.00017 -0.00004 0.00019 -0.00018 0.00006 0.00003 -0.00012 -0.00003 -0.00018 0.00039 0.00004 0.00015 -0.00020 -0.00010 -0.00030 0.00004 -0.00016 -0.00026 -0.00006 0.00010 0.00030 -0.00103 0.00001 -0.00093 0.00118 -0.00193 -0.00065 0.00060 0.00007 -0.00087 -0.00008 -0.00039 -0.00012 0.00008 -0.00018 -0.00009 -0.00010 0.00008 0.00013 -0.00003 0.00015 -0.00100 -0.00026 0.00043 -0.00013 -0.00029 0.00004 -0.00038 0.00033 -0.00021 -0.00035 0.00056 0.00003 -0.00003 0.00001 -0.00010 -0.00051 0.00061 -0.00046 0.00079 -0.00032 0.00026 -0.00030 -0.00053 0.00051 0.00031 -0.00022 0.00085 -0.00112 0.00062 0.00004 -0.00042 0.00000 -0.00292 -0.00294 0.00042 -0.00019 0.00067 -0.00118 -0.00131 0.00043 0.00060 0.00094 -0.00002 0.00011 0.00001 0.00014 -0.00012 0.00011 -0.00014 0.00009 0.00011 -0.00003 -0.00002 -0.00017 0.00038 0.00003 0.00013 -0.00021 -0.00009 -0.00032 0.00006 -0.00017 -0.00027 -0.00003 0.00008 0.00032 4.07333 2.64080 2.78512 2.66453 2.76653 2.70780 2.67795 2.67450 2.65818 2.06472 2.67110 2.06686 2.66092 2.06513 2.08098 2.08277 2.08305 2.09269 2.07871 2.09267 2.14789 2.05133 2.23421 1.97431 2.07466 2.05136 2.15183 2.08000 2.10727 2.04430 2.13161 2.12455 2.09330 2.06534 2.07834 2.09188 2.11296 2.06693 2.09700 2.11926 1.81078 1.94323 1.94220 1.92850 1.92804 1.90962 1.94327 1.83219 1.94365 1.91431 1.91465 1.91413 -0.00793 3.13280 3.13970 1.06529 -1.07014 3.13723 -0.00437 -1.07203 3.14104 1.07095 -0.00030 3.14130 -3.14098 0.00061 -3.14147 -0.00129 -0.00065 3.13953 3.14148 -0.00019 -0.00011 3.14140 3.13852 0.00018 -0.00159 -3.13993 -0.00036 3.14143 3.14132 -0.00008 -3.13799 0.00340 0.00032 -3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000650 0.000121 0.005194 0.001487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.223985e-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 1 2 2 3 3 4 4 5 6 6 7 7 8 9 10 10 10 11 11 11 8 4 10 5 11 5 6 7 8 12 9 13 9 14 15 16 17 18 19 20 2.1561 1.3974 1.4743 1.4094 1.465 1.4333 1.4168 1.4152 1.4071 1.0926 1.4137 1.0938 1.4081 1.0929 1.1013 1.1022 1.1023 1.1073 1.1 1.1073 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 2 2 5 3 3 4 4 4 8 5 5 9 1 1 6 7 7 8 2 2 2 15 15 16 3 3 3 18 18 19 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 5 6 6 4 7 7 8 12 12 9 13 13 6 9 9 8 14 14 15 16 17 16 17 17 18 19 20 19 20 20 123.1224 117.5471 127.9866 113.1271 118.8863 117.5318 123.3124 119.1559 120.7499 117.1497 122.1004 121.7262 119.9389 118.3349 119.0855 119.8851 121.029 118.4527 120.1039 121.4434 103.7355 111.3558 111.3104 110.4658 110.4511 109.4255 111.2926 105.0405 111.3275 109.6797 109.7253 109.6715 -DE/DX = -0.0004|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 4 4 4 11 11 5 5 5 2 2 6 6 2 2 5 5 3 3 4 4 4 4 12 12 5 5 13 13 1 1 6 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 10 10 10 5 5 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 5 6 15 16 17 4 7 18 19 20 3 7 3 7 8 12 8 12 9 13 9 13 1 9 1 9 8 14 8 14 7 14 7 -0.2869 179.6651 179.8673 61.0478 -61.3529 179.8176 -0.1748 -61.4471 179.9341 61.307 -0.016 179.9768 -179.9656 0.0272 -179.986 -0.0802 -0.0292 179.8766 179.9873 -0.0091 -0.005 179.9986 179.8026 0.0086 -0.0985 -179.8924 -0.0155 180.0089 179.9809 0.0054 -179.7785 0.1967 0.0138 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.9888699999999 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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 H 1S 2S 13 H 1S 2S 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 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 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 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 H 1S|2S|13 H 1S|2S|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 1.03464 0.95972 0.71889 1.06895 1.05501 0.29586 0.84191 0.85135 0.00887 0.04087 0.03252 1.13228 0.85938 0.94425 0.89131 1.04335 1.09568 1.31148 0.19606 0.30907 0.47064 1.13227 0.85939 0.94009 0.89804 1.01717 1.12299 1.31548 0.21953 0.30602 0.48394 1.17437 0.81395 0.77446 0.28947 0.92067 0.80884 0.83421 -0.05356 0.00668 0.20185 1.17435 0.81401 0.76983 0.28114 0.76525 0.95056 0.85656 -0.03621 -0.03238 0.22169 1.17431 0.81404 0.75178 0.52560 0.90093 0.94414 0.80020 -0.00714 0.14710 0.21786 1.17429 0.81412 0.74890 0.50366 0.92044 0.92471 0.80940 0.02825 0.11590 0.27965 1.17446 0.81403 0.74388 0.65869 0.78388 0.94723 0.83055 0.05032 0.06177 0.28648 1.17433 0.81409 0.75066 0.51596 0.91087 0.93192 0.79599 -0.01554 0.08997 0.21981 1.17434 0.81420 0.75432 0.67362 0.68576 0.98065 0.97721 0.05403 0.18908 0.19996 1.17433 0.81426 0.75129 0.68204 0.89560 0.77850 0.97477 0.18415 0.09803 0.18450 0.50926 0.21299 0.51728 0.23316 0.51529 0.23755 0.51779 0.25978 0.51562 0.25195 0.51562 0.25199 0.51647 0.25497 0.51449 0.24346 0.51647 0.25496 -4.3408 2.0223 -0.4922 4.8140 -76.2243 -73.3744 -82.4079 -2.1177 1.2401 -0.4771 1.1113 3.9611 -5.0724 -2.1177 1.2401 -0.4771 -229.7768 8.9073 3.4327 -79.6897 -0.5569 0.1472 -76.1032 -2.5156 -0.3550 0.4849 -3117.1022 -808.4283 -154.6163 -103.9414 -126.2125 -62.2926 -8.3546 -160.5299 -9.3893 -650.8994 -591.7880 -172.9899 -5.1268 -45.5247 -29.6300 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.9888699999999 AuxInfo=1/0/N:11,10,9,7,6,8,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20IOOC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s1s6;s7s8;s2;s3;s6;s7;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.416798 0.000000 6.393161 2.948556 0.000000 4.441928 1.397446 2.430641 0.000000 4.984912 2.544118 1.409381 1.433252 0.000000 3.094849 2.348496 3.724197 1.416789 2.454255 0.000000 4.432359 3.789518 2.485996 2.456330 1.415245 2.807157 0.000000 2.156057 3.664962 4.237600 2.454758 2.828963 1.407109 2.424433 0.000000 3.107492 4.245991 3.777065 2.857335 2.470958 2.450546 1.413690 1.408056 0.000000 6.842151 1.474310 2.764489 2.525476 3.086983 3.748962 4.495234 4.967823 5.289355 0.000000 7.229359 4.412331 1.465006 3.763441 2.458130 4.912375 2.866530 5.112333 4.280140 4.125211 0.000000 3.183576 2.484044 4.576810 2.148014 3.429384 1.092646 3.899401 2.192685 3.451023 3.957267 5.865910 0.000000 5.266112 4.706522 2.744820 3.451110 2.178174 3.900862 1.093797 3.409154 2.159334 5.195732 2.523162 4.993181 0.000000 3.193022 5.338406 4.660595 3.950199 3.455752 3.446851 2.177812 2.186919 1.092913 6.366558 4.912905 4.366799 2.481064 0.000000 7.405342 2.038961 3.861660 3.356362 4.132213 4.375552 5.522635 5.703610 6.201633 1.101256 5.196578 4.322679 6.271721 7.291673 0.000000 7.202939 2.138211 2.533597 2.868139 3.106011 4.157045 4.476751 5.252222 5.402823 1.102203 3.746015 4.493753 5.051336 6.441137 1.810091 0.000000 7.196409 2.137694 2.547277 2.869424 3.112600 4.154095 4.481603 5.250210 5.404053 1.102260 3.757873 4.487380 5.058164 6.442340 1.809976 1.799429 0.000000 7.190600 4.907190 2.133213 4.123743 2.781814 5.128256 2.854162 5.151778 4.193296 4.754730 1.107331 6.121951 2.325227 4.693597 5.824716 4.580843 4.220091 0.000000 8.241680 4.848707 2.047605 4.478227 3.334061 5.748798 3.939980 6.101415 5.351880 4.221677 1.100022 6.624101 3.616733 6.011310 5.203551 3.744131 3.759333 1.804617 0.000000 7.191703 4.910782 2.133632 4.125418 2.781342 5.129481 2.850355 5.151126 4.190360 4.761755 1.107314 6.124640 2.317800 4.689440 5.830562 4.219472 4.598551 1.811080 1.804512 0.000000 1.6473525 0.2738578 0.2355403 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= 128 128 128 128 128 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3486 NPrTT= 17448 LenC2= 3393 LenP2D= 12022. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 5.95D-04 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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= 128 128 128 128 128 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -471.333315627976 -471.366941578070 -0.033625950095 -471.452942353128 -0.086000775058 -471.461064240550 -0.008121887422 -471.479951861220 -0.018887620670 -471.480513902274 -0.000562041054 -471.480538243775 -0.000024341501 -471.480544892360 -0.000006648585 -471.480545470963 -0.000000578603 -471.480545588015 -0.000000117052 -471.480545591523 -0.000000003508 -471.480545592384 -0.000000000860 -471.480545592395 -0.000000000011 -471.480545592392 0.000000000003 -471.480545592 14 4.618329992380e+02 -2.244423759748e+03 7.366838907007e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326801. IVT= 70061 IEndB= 70061 NGot= 939524096 MDV= 904295731 LenX= 904295731 LenY= 904278649 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.70781106e+00 7.95618956e-01 -1.93637307e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.013593559 -0.000601466 0.001610019 0.001154544 -0.004000675 0.000133913 -0.008505108 0.005992177 -0.000987380 0.013276145 0.002094586 0.001479457 0.003394854 -0.013268983 0.000361743 0.003782323 -0.001291465 0.000434617 0.001628544 0.005539355 0.000207309 0.008990188 -0.004040837 0.000924841 0.001019253 0.017119668 0.000145056 -0.004972136 -0.017808553 -0.000603197 -0.007868768 -0.010650507 -0.000855777 -0.001793102 -0.000237241 -0.000163628 -0.002226978 0.003610100 -0.000249048 0.001415694 0.001209394 0.000149981 -0.007107691 -0.003205864 -0.000799020 -0.005505091 -0.001249140 -0.001884007 -0.005823032 -0.001236685 0.000626739 -0.000612576 0.007309168 0.005114870 -0.004402576 0.007354050 -0.000508326 0.000561952 0.007362916 -0.005138162 0.017808553 0.005826676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -471.489322345940 -471.489368192916 -0.000045846976 -471.489359868467 0.000008324449 -471.489369969497 -0.000010101031 -471.489370209253 -0.000000239756 -471.489370229493 -0.000000020240 -471.489370232389 -0.000000002896 -471.489370232533 -0.000000000144 -471.489370232562 -0.000000000030 -471.489370232559 0.000000000003 -471.489370233 10 4.612624984803e+02 -2.223279608920e+03 7.265027620137e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326801. IVT= 70061 IEndB= 70061 NGot= 939524096 MDV= 904295731 LenX= 904295731 LenY= 904278649 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.08518 0.45688 -0.02239 -0.13902 -0.03224 -0.20243 0.17538 -0.01545 0.39781 -0.03352 -0.01059 -0.17505 0.04711 -0.01700 0.02553 0.00952 0.01846 0.01182 0.04588 0.01206 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 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 H 1S 2S 13 H 1S 2S 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 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 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 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 H 1S|2S|13 H 1S|2S|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 1.03555 0.95853 0.70968 1.06813 1.05510 0.30869 0.84517 0.85365 0.00851 0.04073 0.03249 1.13230 0.85942 0.94213 0.89746 1.04299 1.08255 1.30958 0.22434 0.31191 0.47688 1.13231 0.85939 0.94097 0.90802 1.01114 1.10675 1.31609 0.23498 0.29710 0.48446 1.17443 0.81399 0.77250 0.31673 0.91017 0.79448 0.83251 -0.06338 -0.00067 0.20373 1.17440 0.81404 0.76792 0.31615 0.75430 0.94068 0.85014 -0.02650 -0.04313 0.22384 1.17434 0.81406 0.75220 0.53526 0.89101 0.94314 0.79731 -0.01943 0.14166 0.22417 1.17432 0.81414 0.74907 0.51694 0.91349 0.91799 0.80362 0.02899 0.10895 0.28302 1.17452 0.81405 0.74417 0.66649 0.76710 0.93579 0.82427 0.06663 0.06068 0.28406 1.17437 0.81411 0.75149 0.53063 0.90419 0.92623 0.79012 -0.00873 0.09693 0.22525 1.17438 0.81428 0.75209 0.67695 0.68610 0.96522 0.97351 0.06097 0.18644 0.20375 1.17435 0.81430 0.74824 0.68764 0.90563 0.76042 0.96634 0.19551 0.09518 0.18835 0.50883 0.21671 0.51486 0.24149 0.51363 0.23961 0.51387 0.25992 0.51248 0.25550 0.51256 0.25612 0.51135 0.26304 0.51299 0.24289 0.51138 0.26318 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I O O C C C C C C C C H H H H H H H H H 0.083775 -0.279551 -0.291218 0.245516 0.228148 -0.253739 -0.310522 -0.337754 -0.204593 -0.493700 -0.535952 0.274459 0.243650 0.246761 0.226208 0.232024 0.231324 0.225609 0.244116 0.225439 0.00000 -1.69989082e+00 7.42858430e-01 -1.87506144e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3207 1.8882 -0.4766 4.7393 -75.6892 -71.6960 -82.8946 -1.5331 1.3487 -0.4141 1.0707 5.0640 -6.1347 -1.5331 1.3487 -0.4141 -234.1210 4.8724 2.9347 -86.1484 -1.5405 -0.0100 -77.5528 -3.3082 -1.3411 0.3967 -3187.9857 -850.5638 -157.7161 -111.9236 -128.7827 -60.2403 -7.7518 -168.0899 -9.6499 -663.4998 -609.2487 -183.6711 -5.5925 -45.6684 -31.1740 0 -471.4893702 4.702E-9 2.181E-4 0.7960537,3.764934,-4.5609877,-1.1398478,1.00269,-0.3078914 C01 [X(C8H9I1O2)] -1.6998908 0.7428584 -0.1875061 @ -0.000145355 -0.000006561 -0.000015046 -0.000211338 -0.000141435 -0.000094164 -0.000771157 0.000475830 -0.000137139 -0.000590163 0.000197403 -0.000032424 0.000630736 -0.000181116 0.000064230 0.000577829 0.000210150 0.000103051 0.000070792 -0.000003412 0.000000486 -0.000180847 -0.000336178 -0.000002813 -0.000067794 0.000181431 -0.000000299 0.000206425 0.000021158 -0.000006851 0.000417978 -0.000499812 0.000086497 -0.000075405 -0.000008676 -0.000006405 0.000018170 -0.000029551 -0.000002863 0.000044684 -0.000099216 -0.000000082 -0.000012470 0.000044541 0.000014041 0.000027064 0.000051325 0.000031470 0.000011157 0.000069454 0.000022646 0.000003235 0.000067812 -0.000017520 0.000031678 -0.000066014 -0.000001392 0.000014782 0.000052868 -0.000005426 254.9888699999999 AuxInfo=1/0/N:11,10,9,7,6,8,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20IOOC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s1s6;s7s8;s2;s3;s6;s7;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000230307 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H9IO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.9888699999999 0 1 AuxInfo=1/0/N:11,10,9,7,6,8,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20IOOC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s1s6;s7s8;s2;s3;s6;s7;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21250.inp" -scrdir="/scratch/" chk=000230307-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 000230307 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 127 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 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 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 (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| 0.000728 0.000214 0.014763 0.004783 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.130858e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 564.0249765186 129 295 129 40 40 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.9888699999999 AuxInfo=1/0/N:11,10,9,7,6,8,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20IOOC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s1s6;s7s8;s2;s3;s6;s7;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.416798 0.000000 6.393161 2.948556 0.000000 4.441929 1.397446 2.430640 0.000000 4.984913 2.544118 1.409380 1.433252 0.000000 3.094850 2.348495 3.724197 1.416789 2.454256 0.000000 4.432359 3.789518 2.485996 2.456329 1.415245 2.807157 0.000000 2.156057 3.664961 4.237600 2.454758 2.828964 1.407109 2.424432 0.000000 3.107491 4.245991 3.777064 2.857335 2.470958 2.450546 1.413689 1.408056 0.000000 6.842152 1.474310 2.764489 2.525476 3.086983 3.748962 4.495234 4.967823 5.289355 0.000000 7.229359 4.412331 1.465006 3.763441 2.458130 4.912375 2.866531 5.112333 4.280141 4.125211 0.000000 3.183577 2.484043 4.576809 2.148015 3.429385 1.092646 3.899401 2.192685 3.451023 3.957266 5.865910 0.000000 5.266112 4.706522 2.744820 3.451110 2.178174 3.900863 1.093797 3.409154 2.159334 5.195732 2.523162 4.993181 0.000000 3.193022 5.338406 4.660595 3.950199 3.455752 3.446851 2.177811 2.186919 1.092913 6.366558 4.912906 4.366799 2.481063 0.000000 7.405342 2.038961 3.861659 3.356362 4.132213 4.375552 5.522635 5.703609 6.201632 1.101255 5.196578 4.322678 6.271721 7.291672 0.000000 7.202938 2.138211 2.533596 2.868138 3.106010 4.157044 4.476750 5.252221 5.402822 1.102203 3.746015 4.493752 5.051336 6.441136 1.810090 0.000000 7.196410 2.137694 2.547278 2.869424 3.112601 4.154095 4.481603 5.250210 5.404053 1.102260 3.757874 4.487380 5.058164 6.442340 1.809976 1.799429 0.000000 7.190599 4.907190 2.133213 4.123742 2.781814 5.128256 2.854162 5.151778 4.193296 4.754730 1.107331 6.121951 2.325226 4.693596 5.824716 4.580843 4.220092 0.000000 8.241681 4.848708 2.047605 4.478227 3.334061 5.748799 3.939981 6.101416 5.351880 4.221678 1.100022 6.624101 3.616733 6.011310 5.203551 3.744132 3.759334 1.804617 0.000000 7.191703 4.910782 2.133632 4.125417 2.781342 5.129482 2.850356 5.151126 4.190360 4.761755 1.107314 6.124640 2.317800 4.689440 5.830562 4.219472 4.598552 1.811080 1.804512 0.000000 C8H9IO2 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 0 254.9888699999999 AuxInfo=1/0/N:11,10,9,7,6,8,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20IOOC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2;s3s4;s4;s5;s1s6;s7s8;s2;s3;s6;s7;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.6473524 0.2738578 0.2355402 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= 3486 NPrTT= 17448 LenC2= 3393 LenP2D= 12022. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 5.95D-04 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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= 128 128 128 128 128 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -471.352462670977 -471.381190318408 -0.028727647431 -471.463985830744 -0.082795512336 -471.471387684750 -0.007401854007 -471.488728588132 -0.017340903381 -471.489429319183 -0.000700731051 -471.489459286662 -0.000029967479 -471.489466212083 -0.000006925420 -471.489466720216 -0.000000508133 -471.489466817517 -0.000000097301 -471.489466823200 -0.000000005683 -471.489466824560 -0.000000001360 -471.489466824577 -0.000000000017 -471.489466824585 -0.000000000008 -471.489466825 14 4.612625034083e+02 -2.223279816303e+03 7.265028695512e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=36327013. IVT= 70273 IEndB= 70273 NGot= 939524096 MDV= 904295519 LenX= 904295519 LenY= 904278437 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523763 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=36262885. 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= 8385 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 62 vectors produced by pass 0 Test12= 5.65D-15 1.59D-09 XBig12= 3.57D+02 1.04D+01. AX will form 62 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.65D-15 1.59D-09 XBig12= 7.80D+01 1.49D+00. 60 vectors produced by pass 2 Test12= 5.65D-15 1.59D-09 XBig12= 4.94D-01 1.50D-01. 60 vectors produced by pass 3 Test12= 5.65D-15 1.59D-09 XBig12= 2.48D-04 2.35D-03. 41 vectors produced by pass 4 Test12= 5.65D-15 1.59D-09 XBig12= 2.86D-08 3.30D-05. 8 vectors produced by pass 5 Test12= 5.65D-15 1.59D-09 XBig12= 2.92D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 5.65D-15 1.59D-09 XBig12= 9.84D-16 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 293 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.962 -0.585 113.199 -0.020 0.013 50.472 323.743 5.991 221.514 -0.056 -0.032 74.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT654.400S Thu Jan 4 13:55:49 2018 -18.80382 -18.79227 -9.97601 -9.97577 -9.96260 -9.94993 -9.94346 -9.91862 -9.91520 -9.91264 -0.98223 -0.96126 -0.78788 -0.70472 -0.69587 -0.66150 -0.62925 -0.61366 -0.56095 -0.53169 -0.49051 -0.45618 -0.44676 -0.42597 -0.41105 -0.40611 -0.40356 -0.38565 -0.37599 -0.35265 -0.34410 -0.31765 -0.29972 -0.29747 -0.28830 -0.27192 -0.23920 -0.23061 -0.20884 -0.18198 -0.06259 -0.04175 -0.03279 0.01752 0.04409 0.05036 0.05128 0.05793 0.08185 0.09482 0.09942 0.12072 0.14246 0.14867 0.15650 0.16260 0.17319 0.17760 0.18288 0.19749 0.21657 0.22371 0.22970 0.24448 0.25221 0.26904 0.28264 0.29267 0.29276 0.30220 0.33358 0.33902 0.36204 0.36630 0.36818 0.39870 0.40078 0.40847 0.41863 0.42013 0.42660 0.43479 0.45855 0.48691 0.49592 0.52095 0.58086 0.60285 0.62216 0.62696 0.65970 0.73538 0.75779 0.77002 0.80189 0.83351 0.83864 0.87800 0.88599 0.92113 0.93093 0.97680 0.99349 1.01225 1.02538 1.05050 1.06598 1.08259 1.08592 1.12518 1.13988 1.17544 1.23364 1.30163 1.35465 1.43326 1.76614 1.77496 12.89873 22.24926 22.50373 22.51196 22.53000 22.57714 22.63189 22.67521 22.76709 41.54735 41.55487 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 I O O C C C C C C C C H H H H H H H H H 0.083821 -0.279512 -0.291236 0.245429 0.228234 -0.253738 -0.310412 -0.337863 -0.204615 -0.493775 -0.535904 0.274432 0.243623 0.246771 0.226223 0.232044 0.231350 0.225613 0.244076 0.225439 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 I O O C C C C C C C C 0.083821 -0.279512 -0.291236 0.245429 0.228234 0.020694 -0.066789 -0.337863 0.042156 0.195842 0.159225 0.00000 1.65832021e+00 -8.52254439e-01 8.08467223e-03 1.90961747e+02 -5.84695267e-01 1.13198960e+02 -2.02453807e-02 1.32115397e-02 5.04717903e+01 -60.3103 -7.0347 -0.0007 -0.0006 -0.0002 10.1597 13.2215 60.2995 113.6192 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 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 -60.3036 60.2928 113.6181 137.9721 164.6591 184.9894 206.0988 227.4567 251.9405 303.6631 335.7095 351.7807 454.3749 458.1326 562.2815 583.1121 608.0366 698.5597 700.8296 782.8149 797.7932 869.7574 910.4081 976.2089 980.0440 1072.1278 1107.2497 1110.7107 1118.1380 1149.2005 1157.0561 1196.5378 1243.4968 1261.4897 1371.9408 1375.8479 1433.1592 1444.5924 1457.8021 1462.7498 1466.9577 1470.2824 1482.2805 1568.9553 1587.6734 2961.3964 2999.5864 3050.4736 3107.8329 3122.9841 3124.1203 3156.2273 3178.5624 3181.7406 3.1140 3.7713 5.0128 6.3117 2.2564 4.8075 1.3644 5.7823 1.2122 3.5379 4.1309 4.2424 3.1734 5.4459 4.9114 6.5879 5.3597 3.5599 5.4586 1.4317 7.0447 1.4317 1.3320 9.1281 8.8470 1.9663 1.2419 1.2553 2.0443 1.3670 1.5180 2.0328 2.4528 1.5561 5.6821 3.6902 1.2100 1.2603 1.0529 1.0585 1.0507 1.5545 1.4023 8.5803 6.5778 1.0325 1.0284 1.1042 1.1051 1.1052 1.0997 1.0873 1.0944 1.0941 0.0067 0.0081 0.0381 0.0708 0.0360 0.0969 0.0341 0.1763 0.0453 0.1922 0.2743 0.3093 0.3860 0.6734 0.9149 1.3198 1.1675 1.0235 1.5796 0.5169 2.6418 0.6381 0.6505 5.1252 5.0065 1.3317 0.8971 0.9124 1.5059 1.0636 1.1974 1.7147 2.2346 1.4590 6.3013 4.1156 1.4643 1.5496 1.3184 1.3344 1.3321 1.9798 1.8154 12.4444 9.7690 5.3352 5.4517 6.0536 6.2887 6.3506 6.3237 6.3816 6.5147 6.5258 9.7018 3.3607 2.6403 1.0060 0.2318 2.9354 0.2874 0.4263 0.1914 5.5732 2.1123 2.6781 4.3697 7.0379 11.2117 8.3712 15.6963 0.0826 8.1902 48.9176 21.3989 28.5814 0.4038 130.4374 32.7700 1.8366 0.1441 0.0416 86.2024 0.6162 29.0525 75.7492 146.2026 88.9960 18.4473 61.3110 23.6770 6.1992 12.7849 46.8001 12.0725 238.4981 45.9648 32.6741 40.0430 65.8642 72.5920 44.0923 38.0521 26.6362 22.3793 5.5633 5.1466 2.0593 53 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.23 0.00 0.00 0.09 0.00 0.00 0.07 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.30 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 -0.10 0.00 0.00 -0.13 0.00 0.00 -0.30 -0.32 0.05 -0.49 0.33 -0.05 -0.48 -0.04 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