Gaussian 09 GINC-KIMIK2033 CBGUSER 000027633 EM64L-G09RevD.01 30-Apr-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 357.0657699999998 0 1 AuxInfo=1/0/N:15,16,17,13,14,12,8,19,9,18,11,10,1,7,3,4,6,5,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.1/rA:31IO1NNN2N2NC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3;s4;s3s5s6;s4s5s7;s8;s9;s9;s8;s13;s14;s2s6s12;s1s16s17;s3;s4;s12;s13;s14;s15;s15;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32640.inp" -scrdir="/scratch/" chk=000027633.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 000027633 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 31 127 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 12 12 13 13 14 14 15 15 15 16 16 17 17 19 18 8 10 20 9 11 21 10 11 10 18 11 30 31 12 15 13 14 18 22 16 23 17 24 25 26 27 19 28 19 29 2.0776 1.2286 1.3729 1.3742 1.0139 1.4114 1.3894 1.0169 1.3716 1.3015 1.3043 1.3866 1.3832 1.0141 1.0142 1.3417 1.4966 1.3945 1.3943 1.4972 1.0834 1.3949 1.087 1.3949 1.0849 1.0951 1.0951 1.095 1.3948 1.0871 1.3948 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|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 A43 A44 A45 A46 A47 A48 A49 A50 8 8 10 9 9 11 10 10 11 11 30 3 3 12 4 4 13 3 3 5 4 4 5 8 8 18 9 9 16 9 9 17 8 8 8 25 25 26 13 13 19 14 14 19 2 2 6 1 1 16 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 20 20 11 21 21 11 18 30 31 31 12 15 15 13 14 14 5 6 6 5 7 7 18 22 22 16 23 23 17 24 24 25 26 27 26 27 27 19 28 28 19 29 29 6 12 12 16 17 17 120.7275 117.9592 121.3133 129.8998 113.0637 116.4061 119.713 119.5331 121.4012 121.6605 116.9383 119.5988 117.7832 122.6179 119.9598 119.9745 120.0657 120.3872 123.3625 116.2503 123.735 109.8196 126.4217 118.821 123.0175 118.1616 119.9664 120.7514 119.2822 119.9664 122.391 117.5959 112.0259 110.3724 110.3693 107.7613 107.767 108.4192 119.9941 118.8032 121.2027 120.0017 118.8303 121.1658 123.3986 118.6443 117.9571 119.9823 120.0121 120.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 10 10 20 20 8 8 20 20 11 11 21 21 9 9 21 21 11 11 10 10 18 18 10 10 30 30 31 31 3 3 15 15 3 3 3 12 12 12 4 4 14 14 4 4 13 13 8 8 22 22 9 9 23 23 9 9 24 24 13 13 28 28 14 14 29 29 3 3 3 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 10 10 11 11 10 10 18 18 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 12 15 12 15 5 6 5 6 13 14 13 14 5 7 5 7 3 6 4 7 3 5 2 12 4 5 4 5 18 22 18 22 25 26 27 25 26 27 16 23 16 23 17 24 17 24 2 6 2 6 19 28 19 28 19 29 19 29 1 17 1 17 1 16 1 16 0.036 -179.9433 179.9863 0.007 179.9458 -0.0415 -0.0028 -179.9901 -150.975 29.0723 19.4529 -160.4999 0.9942 -177.3356 -169.1703 12.4999 90.0173 -89.9945 -178.0503 -0.0031 -0.0123 179.9999 -179.97 0.0648 -0.7228 -178.9967 179.2178 0.944 0.0177 -179.9882 179.996 -0.0099 179.9942 59.9111 -59.9176 0.0155 -120.0676 120.1037 -179.9443 0.1101 0.0084 -179.9372 179.9553 2.5007 0.0026 -177.452 179.965 -0.0681 -0.0294 179.9375 -0.0064 -179.9714 179.9399 -0.025 -0.0156 -179.485 177.5592 -1.9102 -179.9159 -0.0065 0.0482 179.9576 179.9269 0.0175 -0.6163 179.4743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 186 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 31 31 31 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= 9453 NPrTT= 48315 LenC2= 8265 LenP2D= 26834. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 7.00D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00907 0.01122 0.01268 0.01418 0.01758 0.01781 0.01854 0.01886 0.01963 0.01993 0.02019 0.02157 0.02158 0.02159 0.02160 0.02163 0.02177 0.02182 0.02273 0.02388 0.02548 0.02609 0.03796 0.05625 0.07223 0.07322 0.14040 0.15170 0.15471 0.15982 0.15999 0.16000 0.16002 0.16006 0.16016 0.16028 0.16085 0.16162 0.17501 0.18036 0.21122 0.22134 0.22920 0.23172 0.23607 0.24015 0.24364 0.24709 0.25004 0.25028 0.25133 0.25642 0.29354 0.31630 0.32937 0.34231 0.34234 0.34400 0.35144 0.35152 0.35219 0.35244 0.35543 0.37657 0.39560 0.42200 0.42684 0.44864 0.44969 0.45353 0.45655 0.46077 0.46469 0.46549 0.46758 0.47191 0.47965 0.49467 0.50860 0.52570 0.54938 0.59288 0.64284 0.67809 0.88073 1.34347 RFO step: Lambda=-1.18330427D-07. 1 2 0.00081567 0.00000040 0.00000035 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 D66 4.07078 2.39541 2.64259 2.64217 1.93056 2.68487 2.63472 1.93144 2.61029 2.55257 2.54188 2.70411 2.58522 1.92597 2.02674 2.60422 2.85103 2.68861 2.68218 2.78901 2.06353 2.66290 2.07461 2.66642 2.05996 2.07967 2.09135 2.09143 2.66884 2.06665 2.66606 2.06704 2.12082 2.12620 2.03616 2.28941 1.99253 2.00125 2.09243 2.11829 2.15176 1.95837 2.17305 2.06578 2.03162 2.18579 2.03803 2.16650 2.07865 1.97649 2.11549 2.19121 2.09731 2.04003 2.14584 2.12133 2.10713 2.05472 2.11076 2.09781 2.07462 2.09334 2.06910 2.12074 1.92575 1.94250 1.94232 1.88561 1.88520 1.88028 2.08243 2.09112 2.10963 2.10033 2.08141 2.10144 2.10460 2.15393 2.02466 2.09203 2.09030 2.10086 -0.00055 3.14038 -3.14149 -0.00056 -3.14136 -0.00023 -0.00039 3.14074 3.13845 -0.00395 -0.00212 3.13867 -0.00077 3.14091 3.13980 -0.00171 3.13908 -0.00203 -3.14133 0.00017 0.00121 -3.14090 3.14074 -0.00133 -0.00104 3.14064 -3.14067 0.00101 0.00035 3.14156 -3.14051 0.00070 3.14030 1.04716 -1.05037 -0.00201 -2.09515 2.09050 3.14032 -0.00075 -0.00051 -3.14159 -3.14069 0.00012 0.00009 3.14090 -3.14153 0.00054 0.00043 -3.14068 0.00019 3.14158 3.14127 -0.00053 0.00066 -3.14126 -3.14013 0.00114 -3.13993 0.00056 0.00187 -3.14082 3.13950 -0.00099 -0.00176 3.14093 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00004 -0.00012 -0.00005 0.00005 0.00005 0.00001 -0.00013 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00003 0.00001 0.00004 -0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00006 -0.00001 -0.00003 -0.00001 0.00001 0.00012 -0.00008 -0.00007 0.00014 0.00004 0.00002 -0.00027 0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00015 0.00005 0.00010 0.00000 -0.00001 0.00010 -0.00001 -0.00010 0.00002 0.00004 -0.00006 0.00005 -0.00006 0.00001 -0.00005 0.00001 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00005 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00020 0.00007 -0.00039 -0.00052 -0.00021 -0.00021 0.00036 0.00036 0.00022 0.00016 -0.00028 -0.00034 -0.00051 -0.00046 -0.00001 0.00004 -0.00005 -0.00005 0.00001 -0.00004 0.00001 0.00001 0.00020 0.00017 0.00010 0.00016 -0.00025 -0.00020 -0.00001 -0.00003 0.00014 0.00011 0.00002 -0.00001 0.00000 -0.00012 -0.00015 -0.00014 -0.00006 -0.00011 -0.00001 -0.00006 0.00005 0.00010 -0.00001 0.00004 -0.00020 -0.00018 -0.00017 -0.00015 0.00004 -0.00003 0.00009 0.00002 0.00000 0.00001 -0.00006 -0.00005 -0.00003 -0.00006 0.00004 0.00002 0.00001 0.00004 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00003 -0.00004 0.00000 -0.00011 -0.00010 0.00008 0.00010 -0.00002 -0.00017 0.00004 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00006 0.00005 -0.00001 -0.00004 0.00008 -0.00003 0.00007 0.00019 -0.00026 0.00000 0.00003 -0.00002 -0.00006 0.00012 -0.00005 -0.00016 0.00010 0.00007 0.00009 -0.00014 0.00005 0.00004 0.00000 -0.00004 0.00003 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00004 0.00006 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00002 0.00006 -0.00004 0.00006 0.00000 -0.00006 -0.00024 -0.00034 -0.00005 -0.00015 0.00028 0.00054 0.00010 0.00036 0.00008 0.00020 0.00002 0.00014 -0.00096 -0.00095 -0.00091 -0.00090 0.00081 0.00053 -0.00022 -0.00023 -0.00052 -0.00022 -0.00002 0.00021 -0.00081 -0.00080 -0.00037 -0.00036 -0.00006 -0.00005 0.00005 0.00006 -0.00061 -0.00063 -0.00064 -0.00071 -0.00074 -0.00075 -0.00007 -0.00015 -0.00019 -0.00027 0.00011 0.00005 0.00023 0.00017 0.00032 0.00008 0.00030 0.00007 -0.00003 0.00001 0.00005 0.00009 -0.00005 0.00002 0.00001 0.00009 0.00022 0.00021 0.00018 0.00017 -0.00018 -0.00017 -0.00026 -0.00025 -0.00003 -0.00002 -0.00003 0.00006 -0.00001 0.00002 -0.00005 -0.00003 0.00012 -0.00019 -0.00017 0.00021 0.00014 0.00000 -0.00043 0.00006 0.00000 0.00002 0.00000 -0.00006 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00004 0.00003 -0.00010 0.00004 0.00006 0.00007 -0.00004 0.00017 0.00018 -0.00036 0.00002 0.00007 -0.00008 -0.00001 0.00005 -0.00004 -0.00022 0.00011 0.00011 0.00010 -0.00016 0.00006 0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00006 0.00009 -0.00008 0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00005 -0.00002 -0.00002 -0.00002 0.00006 -0.00005 0.00003 0.00002 -0.00005 -0.00004 -0.00026 -0.00045 -0.00067 0.00007 0.00033 0.00046 0.00071 0.00029 0.00036 -0.00027 -0.00020 -0.00147 -0.00141 -0.00091 -0.00085 0.00076 0.00049 -0.00021 -0.00028 -0.00051 -0.00021 0.00018 0.00039 -0.00070 -0.00064 -0.00062 -0.00056 -0.00006 -0.00008 0.00018 0.00017 -0.00059 -0.00064 -0.00064 -0.00083 -0.00089 -0.00089 -0.00014 -0.00026 -0.00020 -0.00032 0.00015 0.00014 0.00022 0.00021 0.00012 -0.00010 0.00013 -0.00009 0.00001 -0.00002 0.00014 0.00010 -0.00006 0.00003 -0.00005 0.00004 0.00019 0.00016 0.00022 0.00019 -0.00017 -0.00013 -0.00026 -0.00022 4.07074 2.39539 2.64255 2.64223 1.93055 2.68489 2.63467 1.93140 2.61042 2.55239 2.54170 2.70432 2.58536 1.92597 2.02630 2.60428 2.85103 2.68863 2.68218 2.78895 2.06352 2.66289 2.07460 2.66640 2.05997 2.07967 2.09133 2.09142 2.66884 2.06665 2.66606 2.06704 2.12075 2.12624 2.03620 2.28931 1.99257 2.00131 2.09250 2.11825 2.15193 1.95856 2.17270 2.06579 2.03169 2.18571 2.03802 2.16656 2.07861 1.97627 2.11560 2.19132 2.09741 2.03987 2.14591 2.12136 2.10713 2.05469 2.11078 2.09783 2.07458 2.09335 2.06911 2.12073 1.92569 1.94260 1.94224 1.88563 1.88523 1.88028 2.08245 2.09112 2.10961 2.10038 2.08139 2.10142 2.10458 2.15399 2.02461 2.09206 2.09032 2.10081 -0.00059 3.14012 3.14125 -0.00123 -3.14130 0.00010 0.00006 3.14146 3.13874 -0.00359 -0.00239 3.13847 -0.00224 3.13950 3.13889 -0.00256 3.13984 -0.00155 -3.14154 -0.00010 0.00070 -3.14112 3.14091 -0.00094 -0.00174 3.14000 -3.14129 0.00045 0.00029 3.14148 -3.14033 0.00087 3.13971 1.04652 -1.05101 -0.00284 -2.09604 2.08962 3.14019 -0.00102 -0.00071 3.14127 -3.14054 0.00027 0.00031 3.14111 -3.14142 0.00044 0.00056 -3.14076 0.00020 3.14156 3.14141 -0.00042 0.00060 -3.14123 -3.14018 0.00118 -3.13974 0.00072 0.00209 -3.14063 3.13934 -0.00112 -0.00202 3.14071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000021 0.003614 0.000816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.468891e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 12 12 13 13 14 14 15 15 15 16 16 17 17 19 18 8 10 20 9 11 21 10 11 10 18 11 30 31 12 15 13 14 18 22 16 23 17 24 25 26 27 19 28 19 29 2.1542 1.2676 1.3984 1.3982 1.0216 1.4208 1.3942 1.0221 1.3813 1.3508 1.3451 1.431 1.368 1.0192 1.0725 1.3781 1.5087 1.4228 1.4193 1.4759 1.092 1.4091 1.0978 1.411 1.0901 1.1005 1.1067 1.1067 1.4123 1.0936 1.4108 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 8 8 10 9 9 11 10 10 11 11 30 3 3 12 4 4 13 3 3 5 4 4 5 8 8 18 9 9 16 9 9 17 8 8 8 25 25 26 13 13 19 14 14 19 2 2 6 1 1 16 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 20 20 11 21 21 11 18 30 31 31 12 15 15 13 14 14 5 6 6 5 7 7 18 22 22 16 23 23 17 24 24 25 26 27 26 27 27 19 28 28 19 29 29 6 12 12 16 17 17 121.5143 121.8222 116.6635 131.1734 114.1634 114.6632 119.8871 121.3692 123.2867 112.2064 124.5068 118.3602 116.4032 125.2366 116.7706 124.1315 119.0979 113.2444 121.2085 125.5471 120.167 116.8851 122.9478 121.5433 120.7299 117.7268 120.9375 120.1959 118.8667 119.9397 118.5507 121.5096 110.3373 111.2973 111.2868 108.0373 108.0138 107.7323 119.3143 119.8126 120.8731 120.3401 119.2561 120.4038 120.5847 123.4109 116.0044 119.8642 119.7652 120.3706 -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 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 10 10 20 20 8 8 20 20 11 11 21 21 9 9 21 21 11 11 10 10 18 18 10 10 30 30 31 31 3 3 15 15 3 3 3 12 12 12 4 4 14 14 4 4 13 13 8 8 22 22 9 9 23 23 9 9 24 24 13 13 28 28 14 14 29 3 3 3 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 10 10 11 11 10 10 18 18 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 12 15 12 15 5 6 5 6 13 14 13 14 5 7 5 7 3 6 4 7 3 5 2 12 4 5 4 5 18 22 18 22 25 26 27 25 26 27 16 23 16 23 17 24 17 24 2 6 2 6 19 28 19 28 19 29 19 29 1 17 1 17 1 16 1 -0.0313 179.9306 180.0061 -0.0321 -179.9869 -0.0132 -0.0224 179.9513 179.8198 -0.226 -0.1215 179.8327 -0.0438 179.9611 179.8972 -0.0979 179.8559 -0.1164 -179.985 0.0098 0.0691 -179.9606 179.9509 -0.0761 -0.0595 179.9455 -179.9472 0.0579 0.0202 179.9983 -179.938 0.0401 179.9262 59.9978 -60.1819 -0.1149 -120.0432 119.7771 179.9272 -0.0431 -0.0294 180.0003 -179.9482 0.007 0.005 179.9602 -179.9966 0.0312 0.0246 -179.9476 0.0108 179.9991 179.9816 -0.0302 0.0377 -179.981 -179.9161 0.0653 -179.9047 0.0323 0.1072 -179.9558 179.8803 -0.0568 -0.1009 -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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.0657699999998 AuxInfo=1/0/N:15,16,17,13,14,12,8,19,9,18,11,10,1,7,3,4,6,5,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.1/rA:31IO1NNN2N2NC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3;s4;s3s5s6;s4s5s7;s8;s9;s9;s8;s13;s14;s2s6s12;s1s16s17;s3;s4;s12;s13;s14;s15;s15;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.157892 0.000000 9.105283 3.971837 0.000000 6.277699 6.541511 4.428282 0.000000 7.185852 4.576169 2.382550 2.373322 0.000000 9.079399 2.303803 2.358188 4.336109 2.272642 0.000000 8.487966 5.230449 3.431627 2.268694 2.396826 3.352946 0.000000 10.391951 3.542387 1.372927 5.724168 3.640822 2.794472 4.426632 0.000000 4.866312 7.368091 5.193249 1.411386 3.017555 5.122222 3.649499 6.542765 0.000000 8.427391 3.462554 1.374214 3.617150 1.371577 1.304299 2.803637 2.387766 4.386229 0.000000 7.247955 5.265786 3.168208 1.389396 1.301463 3.061417 1.383224 4.403450 2.537352 2.311834 0.000000 10.996932 2.348342 2.346222 6.261625 4.109344 2.471970 4.831236 1.341700 7.121086 2.737826 4.887273 0.000000 4.341124 8.437732 6.558227 2.429480 4.314501 6.274066 4.647571 7.894425 1.394486 5.675305 3.720467 8.403728 0.000000 4.341379 7.388902 4.904341 2.429539 2.980360 5.129436 4.354200 6.250189 1.394347 4.266601 3.056148 6.929068 2.415999 0.000000 11.227933 4.837073 2.457682 6.754388 4.838461 4.287629 5.465871 1.496586 7.539009 3.736914 5.517159 2.490915 8.920013 7.143858 0.000000 3.026242 9.403611 7.493030 3.705259 5.282850 7.251048 5.961122 8.837910 2.415289 6.644919 4.914909 9.373121 1.394922 2.789797 9.824003 0.000000 3.026641 8.474992 6.098089 3.705205 4.263213 6.286720 5.735247 7.406096 2.415107 5.490749 4.433228 8.077301 2.789692 1.394851 8.244893 2.415963 0.000000 10.375733 1.228615 2.744124 5.650868 3.559165 1.386559 4.356778 2.445111 6.487299 2.325220 4.319832 1.497205 7.656140 6.437229 3.854169 8.632351 7.572089 0.000000 2.077561 9.420276 7.296031 4.200138 5.261890 7.256442 6.417177 8.623859 2.788752 6.566831 5.202024 9.228417 2.415931 2.415927 9.524423 1.394838 1.394798 8.595118 0.000000 8.794425 4.985765 1.013927 4.329640 2.614250 3.268124 3.585061 2.053845 5.004964 2.089213 3.252024 3.249272 6.392861 4.616229 2.581703 7.277207 5.779109 3.757975 7.015752 0.000000 6.741103 7.068867 5.150998 1.016865 3.242441 4.980569 2.355350 6.385497 2.037280 4.363937 2.054530 6.880130 2.546389 3.278207 7.391973 3.926961 4.436542 6.244847 4.692496 5.060011 0.000000 12.034582 2.600410 3.351462 7.325965 5.191152 3.438019 5.795865 2.134968 8.203217 3.819601 5.945157 1.083416 9.480040 8.001501 2.761300 10.449948 9.129736 2.224082 10.292711 4.174835 7.913971 0.000000 5.172105 8.680238 7.046686 2.670766 4.806619 6.607437 4.640934 8.345243 2.162473 6.112508 3.986226 8.782743 1.087005 3.405856 9.408416 2.147243 3.876636 7.968981 3.396134 6.939064 2.370540 9.841491 0.000000 5.151456 6.807925 4.005558 2.698538 2.440617 4.559295 4.136029 5.331759 2.177612 3.558031 2.841701 6.100100 3.414084 1.084917 6.148717 3.873485 2.127128 5.774728 3.381934 3.655555 3.659968 7.156351 4.325052 0.000000 12.236144 4.897949 3.385368 7.729250 5.752610 4.855422 6.304617 2.160644 8.549845 4.544849 6.444337 2.633019 9.923020 8.171807 1.095130 10.841154 9.265074 4.124460 10.545893 3.649440 8.341718 2.445796 10.384972 7.181082 0.000000 10.863960 5.482578 2.760094 6.956378 5.018694 4.754305 5.988366 2.140105 7.561451 4.063753 5.818994 3.202947 8.955914 6.976505 1.095088 9.733969 7.950650 4.466062 9.287102 2.635434 7.682912 3.514787 9.552776 5.923908 1.769237 0.000000 11.390201 5.482500 2.760046 6.636379 5.019473 4.754784 5.230495 2.139992 7.512496 4.064203 5.463913 3.203036 8.872691 7.227884 1.094990 9.840434 8.387567 4.466120 9.625232 2.635373 7.169818 3.514946 9.296757 6.271726 1.769222 1.776507 0.000000 3.119917 10.278716 8.530241 4.569602 6.280749 8.179015 6.783945 9.870075 3.392313 7.640309 5.832435 10.365899 2.142138 3.876707 10.878246 1.087082 3.409043 9.564056 2.167582 8.332022 4.616279 11.439453 2.450350 4.960488 11.890989 10.810102 10.876107 0.000000 3.119988 8.720552 6.235187 4.569876 4.697301 6.603414 6.427050 7.473314 3.392323 5.775648 5.096859 8.189147 3.876608 2.142385 8.204783 3.408816 1.087103 7.798155 2.167178 5.868808 5.378678 9.202762 4.963593 2.421867 9.205545 7.775674 8.421498 4.320867 0.000000 8.675502 6.091689 4.387258 2.423294 3.296097 4.318354 1.014122 5.353024 3.821713 3.816351 2.098453 5.762774 4.592758 4.753031 6.300390 5.965044 6.089228 5.290482 6.600983 4.443263 2.070854 6.686868 4.381520 4.705747 7.129631 6.842338 5.946083 6.681702 6.879194 0.000000 9.343355 4.568601 3.028679 3.225918 2.694622 2.968134 1.014234 3.772742 4.563409 2.573012 2.101122 4.074409 5.618459 5.120701 4.813143 6.908189 6.509708 3.710135 7.288765 3.352730 3.367415 4.967560 5.632030 4.745214 5.553852 5.475235 4.580807 7.753063 7.110815 1.728887 0.000000 0.6624345 0.0737502 0.0715011 -13.97459 -10.04457 -10.01479 -9.97075 -9.96807 -9.96659 -9.95069 -9.92452 -9.92369 -9.92035 -9.91902 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2.434950 2.447950 8.872363 1.412290 1.410818 9.078840 0.000000 7.936845 5.101116 1.021607 4.657963 2.428034 3.283067 4.646988 2.122680 4.805588 2.068950 3.778369 3.323601 6.203139 4.011243 2.652373 6.845264 4.941962 3.834344 6.302268 0.000000 6.840907 6.802901 5.574329 1.022072 3.262444 4.761862 2.456696 6.828879 2.062050 4.407763 2.043962 7.080254 2.502872 3.374478 8.041778 3.910249 4.512311 6.181768 4.722499 5.621560 0.000000 12.127708 2.683478 3.386327 7.481463 5.248508 3.448695 6.009200 2.151619 8.255454 3.875451 6.128481 1.091973 9.657938 7.917385 2.821851 10.616688 9.060580 2.206867 10.342540 4.252280 8.141288 0.000000 5.271892 9.004880 7.185719 2.634319 4.922101 6.855032 4.707890 8.545171 2.191038 6.249635 4.020879 9.021767 1.097836 3.448928 9.563276 2.164404 3.913307 8.285934 3.424729 6.955655 2.263395 10.107795 0.000000 5.292887 6.899619 3.538939 2.746232 2.210449 4.584694 4.211273 4.914611 2.163740 3.347722 2.852839 5.850373 3.430998 1.090086 5.560982 3.927521 2.187921 5.766684 3.444372 2.922687 3.744397 6.900995 4.341432 0.000000 11.443805 5.026227 3.396170 8.092565 5.713848 4.885504 7.278440 2.154393 8.471832 4.588827 6.927316 2.687911 9.886496 7.730073 1.100515 10.565496 8.579410 4.159094 9.969785 3.720470 8.950413 2.492951 10.566954 6.640401 0.000000 10.009338 5.637103 2.784607 7.243350 4.949085 4.811231 6.861709 2.171134 7.410841 4.116882 6.248248 3.288376 8.788132 6.522558 1.106694 9.336651 7.241946 4.544454 8.638959 2.711483 8.172549 3.587868 9.558328 5.450286 1.786095 0.000000 10.015571 5.635060 2.785756 7.243367 4.949946 4.810082 6.859781 2.171035 7.412375 4.117059 6.247796 3.286865 8.788596 6.527276 1.106735 9.338465 7.247847 4.542854 8.643235 2.713918 8.171481 3.585694 9.557188 5.457150 1.785863 1.787657 0.000000 3.184771 10.988649 8.444806 4.592283 6.447104 8.705749 6.904234 9.843026 3.451230 7.827784 5.934382 10.584045 2.171185 3.931200 10.581800 1.093625 3.444785 10.106011 2.185333 7.937849 4.586069 11.672248 2.482895 5.021059 11.658245 10.425071 10.426128 0.000000 3.172158 9.361162 5.682552 4.669886 4.725607 7.075217 6.594835 6.937983 3.437211 5.794213 5.229426 8.066401 3.909351 2.167021 7.175360 3.442066 1.093832 8.185795 2.179191 4.815527 5.485493 9.051743 5.007139 2.515426 8.271825 6.857612 6.865937 4.352412 0.000000 8.971729 5.020714 5.192396 2.587670 3.320934 3.481735 1.019180 6.134027 4.004083 3.802513 2.107297 5.946123 4.747516 5.000390 7.562174 6.145485 6.339480 4.729957 6.821756 5.644708 2.261868 6.896257 4.479810 4.915344 8.274185 7.873274 7.871095 6.847853 7.160801 0.000000 9.470961 3.303787 3.694848 3.283359 2.511968 1.658279 1.072502 4.424352 4.581140 2.323819 2.032450 4.109436 5.702978 5.114230 5.903508 6.999022 6.525224 2.882935 7.343783 4.369240 3.514206 5.045451 5.748765 4.633475 6.526000 6.303203 6.301109 7.874156 7.120594 1.851337 0.000000 0.6546645 0.0742000 0.0666747 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9453 NPrTT= 48315 LenC2= 8238 LenP2D= 26655. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 7.03D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -823.404606876488 -822.636219920425 0.768386956062 -823.437715361877 -0.801495441451 -823.761408896689 -0.323693534812 -823.768524604056 -0.007115707367 -823.821077612676 -0.052553008620 -823.822181925475 -0.001104312799 -823.822314645702 -0.000132720227 -823.822349345583 -0.000034699881 -823.822354579088 -0.000005233504 -823.822354698584 -0.000000119497 -823.822354733175 -0.000000034591 -823.822354756978 -0.000000023803 -823.822354775328 -0.000000018350 -823.822354778185 -0.000000002857 -823.822354778401 -0.000000000216 -823.822354778419 -0.000000000018 -823.822354778427 -0.000000000008 -823.822354778 18 8.132135666558e+02 -4.478735010795e+03 1.559878008376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794417. IVT= 159867 IEndB= 159867 NGot= 939524096 MDV= 669768420 LenX= 669768420 LenY= 669721754 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.31313297e-01 1.86159598e-01 4.00806105e+00 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 53 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.019839342 -0.012017311 -0.007394967 0.023442283 0.029080485 -0.048055723 -0.014327220 -0.009698716 0.017287191 -0.013013660 0.006588888 -0.000791156 -0.020208254 -0.015213344 0.018447283 -0.000920478 0.012227278 -0.015400925 0.013815927 0.005544869 0.005871084 0.024270415 -0.016693501 0.015925570 0.022769840 -0.001473758 0.000107336 -0.007550756 0.010500008 -0.013479239 -0.012186162 0.006788968 0.010102995 -0.004696377 0.017089285 -0.023378937 -0.004698696 0.009170412 0.001381381 0.001174611 -0.018208121 0.001499884 -0.003470508 -0.001878797 0.003361677 -0.009114057 0.008963755 0.000597704 0.003198158 -0.008740424 -0.000445706 0.018420933 -0.028078563 0.030469599 0.002145602 0.001809245 -0.000180543 -0.008604803 -0.001885991 0.002925552 0.002016075 0.004404073 0.000317906 0.004682432 -0.000582899 -0.000618625 0.000085666 0.006669889 -0.000026528 0.006356657 0.002901919 -0.001437151 0.002378534 0.001257836 -0.002590275 -0.002359876 -0.007863731 0.002338798 -0.000458180 0.000946440 0.008887310 -0.004449089 0.001196421 -0.001147589 -0.000960620 -0.004692626 -0.000840905 0.000285145 0.001903432 0.001274543 0.001815803 -0.000015421 -0.005007543 0.048055723 0.011886661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -823.876619328198 -823.876637538752 -0.000018210554 -823.876637386886 0.000000151867 -823.876637613459 -0.000000226573 -823.876637632602 -0.000000019143 -823.876637642077 -0.000000009475 -823.876637642282 -0.000000000204 -823.876637642295 -0.000000000014 -823.876637642308 -0.000000000012 -823.876637642 9 8.120702197026e+02 -4.448122051228e+03 1.545300812859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794417. IVT= 159867 IEndB= 159867 NGot= 939524096 MDV= 669768420 LenX= 669768420 LenY= 669721754 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.715110 -14.065112 -14.062635 -14.021163 -13.999036 -13.994146 -10.040479 -10.021321 -9.986924 -9.979809 -9.976303 -9.959757 -9.931807 -9.931085 -9.928171 -9.923494 -9.917416 -9.908414 -0.952878 -0.929903 -0.912706 -0.863876 -0.824615 -0.805842 -0.792925 -0.736758 -0.708885 -0.699014 -0.666942 -0.646170 -0.627327 -0.587698 -0.576001 -0.573850 -0.542778 -0.527175 -0.514727 -0.509271 -0.481489 -0.466813 -0.453535 -0.430749 -0.426961 -0.417026 -0.406944 -0.404962 -0.395946 -0.395587 -0.381223 -0.377604 -0.373866 -0.351554 -0.332259 -0.328285 -0.326669 -0.323861 -0.303537 -0.278608 -0.247223 -0.245177 -0.243862 -0.239804 -0.237311 -0.219404 -0.203448 -0.200125 -0.182914 -0.074470 -0.071118 -0.058164 -0.057148 -0.039355 0.018949 0.019319 0.033334 0.038666 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1.19337 0.11825 0.17237 0.47720 1.15951 0.83059 0.86201 0.71524 0.96415 1.04419 0.99398 0.08008 0.20453 0.36357 1.15961 0.83052 0.86194 0.76666 0.94385 1.08682 0.94479 0.01193 0.27389 0.36545 1.15914 0.83119 0.82554 0.76621 1.04625 0.94506 1.14235 0.30021 0.14865 0.50728 1.17446 0.81410 0.77055 0.28176 0.82614 0.94013 0.77507 -0.10583 -0.09018 0.20086 1.17439 0.81412 0.76619 0.31222 0.86465 0.89612 0.80882 -0.11025 -0.16362 0.19041 1.17440 0.81432 0.78382 0.21127 0.89696 0.84749 0.79718 0.02607 0.10470 0.18400 1.17443 0.81439 0.78316 0.17783 0.84837 0.88442 0.79338 0.00487 0.08039 0.16056 1.17432 0.81413 0.74838 0.54556 0.94014 0.88878 0.81062 0.20839 0.04657 0.25961 1.17434 0.81412 0.74840 0.54780 0.90127 0.92523 0.80096 0.05466 0.20072 0.26569 1.17435 0.81405 0.75509 0.53304 0.96876 0.88799 0.77013 0.13436 0.02469 0.23357 1.17417 0.81432 0.72252 0.73067 0.94526 0.86630 0.93089 0.25870 0.14247 0.20823 1.17441 0.81411 0.75783 0.51032 0.94591 0.89690 0.76693 0.12283 -0.06806 0.21500 1.17441 0.81406 0.75652 0.52993 0.89724 0.94936 0.76244 -0.12983 0.16210 0.22590 1.17454 0.81409 0.79100 0.25857 0.84454 0.89952 0.74741 0.09505 0.13750 0.18263 1.17453 0.81405 0.74472 0.67367 0.83554 0.86533 0.82382 0.07898 0.08151 0.28409 0.48854 0.18239 0.49887 0.20062 0.50928 0.23837 0.51474 0.26145 0.50445 0.18683 0.50786 0.23620 0.50545 0.25318 0.50542 0.25305 0.51344 0.23697 0.51382 0.24288 0.49365 0.20979 0.43206 0.11103 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 I O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.095074 -0.246397 -0.394537 -0.457836 -0.217857 -0.245448 -0.671890 0.412944 0.446949 0.159776 0.278199 -0.436499 -0.433185 -0.296015 -0.793531 -0.136176 -0.142137 0.055135 -0.376232 0.329075 0.300515 0.252349 0.223808 0.308714 0.255939 0.241372 0.241537 0.249593 0.243299 0.296554 0.456906 0.00000 -1.27547542e+00 -6.96403582e-01 7.83481960e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2419 -1.7701 0.1991 3.6991 -154.2194 -106.3097 -131.0324 -39.4805 3.2971 -4.0277 -23.6988 24.2108 -0.5119 -39.4805 3.2971 -4.0277 136.6593 93.5676 -149.4785 39.6502 -74.4653 -47.6017 96.2593 21.5206 -43.8033 -9.2595 -12549.1436 -2026.4820 -303.0906 -1638.6159 175.9466 -1002.3036 111.0898 137.8672 147.3015 -2390.6077 -2132.7514 -445.1045 -5.2701 43.4584 -292.6282 0 -823.8766376 3.802E-9 3.945E-5 -17.6195049,18.0001138,-0.3806089,-29.3527711,2.4513266,-2.9944808 C01 [X(C12H12I1N5O1)] -1.2754754 -0.6964036 0.0783482 @ 0.000014185 -0.000008921 -0.000016156 0.000017217 0.000022371 -0.000006455 -0.000044855 -0.000016012 -0.000044040 0.000025271 0.000072249 -0.000011977 -0.000064866 0.000110773 0.000025340 -0.000074417 -0.000054097 -0.000051660 0.000093267 -0.000006718 -0.000002096 -0.000014566 -0.000014239 0.000010958 0.000018799 -0.000019710 0.000000812 0.000092111 0.000081221 0.000039362 -0.000017965 -0.000213152 -0.000003202 0.000020040 0.000022496 -0.000002536 -0.000010043 -0.000010483 -0.000009533 -0.000014999 -0.000016649 0.000006025 0.000007262 -0.000002456 -0.000011146 0.000021191 -0.000005534 -0.000008445 0.000017503 0.000019620 -0.000019162 0.000033372 -0.000015412 0.000050171 -0.000037306 -0.000016283 0.000002222 0.000012973 0.000004000 -0.000008144 -0.000000928 -0.000021281 0.000015741 -0.000005166 0.000015688 0.000002268 -0.000008247 -0.000010475 0.000015300 0.000003063 -0.000003291 -0.000004198 0.000002847 0.000011383 -0.000008329 0.000006245 0.000009391 0.000007790 0.000005655 0.000009714 -0.000007790 0.000001688 -0.000009684 0.000004837 0.000002489 -0.000002962 0.000004442 0.000027975 0.000025180 0.000000112 -0.000129796 0.000043273 0.000029489 357.0657699999998 AuxInfo=1/0/N:15,16,17,13,14,12,8,19,9,18,11,10,1,7,3,4,6,5,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.1/rA:31IO1NNN2N2NC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3;s4;s3s5s6;s4s5s7;s8;s9;s9;s8;s13;s14;s2s6s12;s1s16s17;s3;s4;s12;s13;s14;s15;s15;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000027633 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H12IN5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.0657699999998 0 1 AuxInfo=1/0/N:15,16,17,13,14,12,8,19,9,18,11,10,1,7,3,4,6,5,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.1/rA:31IO1NNN2N2NC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3;s4;s3s5s6;s4s5s7;s8;s9;s9;s8;s13;s14;s2s6s12;s1s16s17;s3;s4;s12;s13;s14;s15;s15;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2949.inp" -scrdir="/scratch/" chk=000027633-Freq.chk nprocshared=8 mem=21GB #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 000027633 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 31 127 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000181 0.000050 0.020581 0.007536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.094345e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1266.8743617949 215 499 215 67 67 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.0657699999998 AuxInfo=1/0/N:15,16,17,13,14,12,8,19,9,18,11,10,1,7,3,4,6,5,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.1/rA:31IO1NNN2N2NC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3;s4;s3s5s6;s4s5s7;s8;s9;s9;s8;s13;s14;s2s6s12;s1s16s17;s3;s4;s12;s13;s14;s15;s15;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.143427 0.000000 8.741460 4.081945 0.000000 6.404539 6.437356 4.697623 0.000000 7.377858 4.767701 2.321058 2.379334 0.000000 9.802157 2.345263 2.390226 4.231431 2.424396 0.000000 8.702263 4.376273 4.173396 2.353817 2.388753 2.562437 0.000000 10.049669 3.655732 1.398398 6.007145 3.634544 2.826413 5.131743 0.000000 4.986205 7.568262 5.134863 1.420770 3.009981 5.263463 3.732870 6.523787 0.000000 8.627515 3.566964 1.398176 3.644225 1.381308 1.345104 2.783543 2.440171 4.390620 0.000000 7.442948 5.059984 3.580943 1.394234 1.350762 2.837426 1.368040 4.793720 2.563331 2.364745 0.000000 11.106159 2.417710 2.384423 6.399010 4.156592 2.465310 5.019902 1.378092 7.164032 2.783930 5.056047 0.000000 4.435085 8.835778 6.557396 2.421521 4.409659 6.576816 4.739565 7.946486 1.422752 5.784876 3.776035 8.565972 0.000000 4.441753 7.706747 4.587694 2.509203 2.939066 5.363051 4.484726 5.975701 1.419347 4.228421 3.137547 6.850694 2.450067 0.000000 10.346854 4.979071 2.471449 7.145401 4.781394 4.329800 6.548322 1.508701 7.440467 3.782731 6.051601 2.564067 8.847253 6.651026 0.000000 3.108824 10.032267 7.365048 3.728863 5.415534 7.723486 6.079170 8.762543 2.464005 6.791912 5.009394 9.531396 1.409145 2.837604 9.488366 0.000000 3.106179 9.052147 5.678847 3.779526 4.298177 6.717355 5.879019 7.021889 2.450418 5.522951 4.542328 8.023146 2.815528 1.411009 7.480169 2.449435 0.000000 11.048161 1.267596 2.814579 5.660872 3.724498 1.430953 3.898285 2.491065 6.656360 2.420914 4.267378 1.475882 7.991315 6.638544 3.914688 9.106484 7.943856 0.000000 2.154162 10.121922 6.982367 4.250594 5.362893 7.776994 6.552744 8.350276 2.832064 6.674473 5.311779 9.284673 2.434950 2.447950 8.872363 1.412291 1.410818 9.078841 0.000000 7.936845 5.101117 1.021607 4.657963 2.428034 3.283067 4.646988 2.122681 4.805587 2.068950 3.778369 3.323602 6.203139 4.011243 2.652373 6.845264 4.941962 3.834344 6.302268 0.000000 6.840907 6.802902 5.574329 1.022072 3.262444 4.761862 2.456696 6.828880 2.062050 4.407763 2.043963 7.080255 2.502873 3.374478 8.041778 3.910248 4.512312 6.181768 4.722499 5.621560 0.000000 12.127708 2.683477 3.386327 7.481463 5.248508 3.448695 6.009200 2.151619 8.255453 3.875451 6.128481 1.091972 9.657939 7.917385 2.821851 10.616688 9.060581 2.206867 10.342540 4.252280 8.141289 0.000000 5.271892 9.004880 7.185719 2.634319 4.922101 6.855032 4.707890 8.545171 2.191039 6.249635 4.020879 9.021768 1.097835 3.448928 9.563276 2.164403 3.913307 8.285935 3.424729 6.955654 2.263395 10.107795 0.000000 5.292886 6.899620 3.538940 2.746232 2.210450 4.584694 4.211273 4.914611 2.163739 3.347722 2.852839 5.850374 3.430998 1.090085 5.560982 3.927521 2.187921 5.766685 3.444371 2.922688 3.744397 6.900996 4.341431 0.000000 11.443805 5.026227 3.396170 8.092566 5.713848 4.885504 7.278440 2.154393 8.471831 4.588828 6.927316 2.687911 9.886496 7.730073 1.100515 10.565495 8.579411 4.159095 9.969785 3.720470 8.950413 2.492951 10.566954 6.640402 0.000000 10.009338 5.637102 2.784607 7.243350 4.949085 4.811231 6.861708 2.171134 7.410841 4.116882 6.248248 3.288375 8.788133 6.522558 1.106693 9.336651 7.241947 4.544453 8.638960 2.711483 8.172550 3.587868 9.558328 5.450286 1.786095 0.000000 10.015571 5.635061 2.785756 7.243368 4.949946 4.810083 6.859781 2.171035 7.412375 4.117059 6.247796 3.286865 8.788596 6.527276 1.106736 9.338465 7.247847 4.542855 8.643235 2.713919 8.171482 3.585694 9.557188 5.457150 1.785863 1.787658 0.000000 3.184771 10.988650 8.444806 4.592283 6.447104 8.705749 6.904234 9.843026 3.451230 7.827784 5.934383 10.584046 2.171185 3.931201 10.581800 1.093625 3.444785 10.106011 2.185333 7.937849 4.586069 11.672248 2.482895 5.021059 11.658245 10.425071 10.426128 0.000000 3.172158 9.361162 5.682551 4.669886 4.725607 7.075217 6.594834 6.937983 3.437210 5.794212 5.229425 8.066401 3.909351 2.167021 7.175360 3.442066 1.093832 8.185795 2.179191 4.815527 5.485493 9.051743 5.007138 2.515425 8.271825 6.857612 6.865937 4.352412 0.000000 8.971729 5.020715 5.192396 2.587670 3.320933 3.481735 1.019180 6.134028 4.004083 3.802513 2.107297 5.946123 4.747516 5.000390 7.562174 6.145484 6.339480 4.729957 6.821756 5.644708 2.261868 6.896257 4.479811 4.915344 8.274185 7.873274 7.871095 6.847853 7.160800 0.000000 9.470961 3.303788 3.694848 3.283359 2.511968 1.658280 1.072502 4.424353 4.581140 2.323819 2.032451 4.109437 5.702978 5.114230 5.903508 6.999021 6.525225 2.882936 7.343783 4.369240 3.514205 5.045451 5.748765 4.633476 6.526001 6.303203 6.301110 7.874156 7.120594 1.851337 0.000000 C12H12IN5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.0657699999998 AuxInfo=1/0/N:15,16,17,13,14,12,8,19,9,18,11,10,1,7,3,4,6,5,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.1/rA:31IO1NNN2N2NC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s3;s4;s3s5s6;s4s5s7;s8;s9;s9;s8;s13;s14;s2s6s12;s1s16s17;s3;s4;s12;s13;s14;s15;s15;s15;s16;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6546645 0.0742000 0.0666747 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= 9453 NPrTT= 48315 LenC2= 8238 LenP2D= 26655. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 7.03D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -823.502466383619 -822.849295351953 0.653171031666 -823.552562300585 -0.703266948633 -823.837712400728 -0.285150100142 -823.844193493091 -0.006481092363 -823.874954976120 -0.030761483029 -823.876536824959 -0.001581848840 -823.876735945684 -0.000199120725 -823.876763280814 -0.000027335129 -823.876769721494 -0.000006440681 -823.876770180606 -0.000000459112 -823.876770530992 -0.000000350386 -823.876770608403 -0.000000077410 -823.876770622906 -0.000000014504 -823.876770624353 -0.000000001446 -823.876770624463 -0.000000000111 -823.876770624451 0.000000000012 -823.876770624 17 8.120702898138e+02 -4.448122416221e+03 1.545300993988e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=274795199. IVT= 160649 IEndB= 160649 NGot= 2818572288 MDV= 2548815830 LenX= 2548815830 LenY= 2548769164 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571759 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=274644061. 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= 23220 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. 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 8.11D+02 1.86D+01. AX will form 96 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 2.55D+02 3.92D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 1.32D+00 2.25D-01. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 9.46D-04 3.10D-03. 76 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 1.76D-07 4.64D-05. 19 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 2.07D-11 4.03D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 2.06D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 472 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.845 13.591 213.657 0.160 -0.066 74.047 617.878 79.591 434.348 0.537 -0.166 111.068 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1518.800S 2017-04-30T02:43:35.000+02:00 -18.71511 -14.06511 -14.06262 -14.02115 -13.99904 -13.99414 -10.04048 -10.02132 -9.98692 -9.97980 -9.97630 -9.95975 -9.93181 -9.93109 -9.92817 -9.92349 -9.91742 -9.90840 -0.95288 -0.92990 -0.91270 -0.86387 -0.82461 -0.80584 -0.79293 -0.73675 -0.70888 -0.69901 -0.66694 -0.64617 -0.62732 -0.58770 -0.57600 -0.57385 -0.54278 -0.52717 -0.51473 -0.50927 -0.48149 -0.46681 -0.45353 -0.43075 -0.42696 -0.41703 -0.40694 -0.40496 -0.39594 -0.39559 -0.38122 -0.37760 -0.37386 -0.35155 -0.33226 -0.32828 -0.32667 -0.32386 -0.30353 -0.27860 -0.24723 -0.24518 -0.24385 -0.23986 -0.23731 -0.21940 -0.20344 -0.20012 -0.18291 -0.07447 -0.07111 -0.05817 -0.05714 -0.03936 0.01895 0.01932 0.03335 0.03867 0.04448 0.04832 0.07398 0.07973 0.08254 0.08599 0.08806 0.11254 0.12373 0.12508 0.13393 0.14000 0.14961 0.15463 0.15677 0.15910 0.16245 0.18084 0.18913 0.20003 0.21109 0.22479 0.22630 0.23173 0.23686 0.23952 0.25284 0.26032 0.26579 0.27257 0.27925 0.28162 0.29050 0.29311 0.30742 0.31664 0.32050 0.33582 0.33973 0.34325 0.34880 0.35065 0.35886 0.35952 0.37035 0.37271 0.38515 0.38934 0.38963 0.39572 0.40890 0.41518 0.42055 0.42138 0.42670 0.42938 0.43925 0.45129 0.46309 0.46581 0.47597 0.48426 0.48918 0.49883 0.53670 0.55522 0.56390 0.57658 0.59021 0.59159 0.60419 0.62604 0.63100 0.65427 0.66371 0.68233 0.68714 0.69968 0.75855 0.75925 0.76871 0.78953 0.79159 0.79539 0.80578 0.81970 0.84691 0.85626 0.87402 0.89057 0.90859 0.91826 0.93296 0.93682 0.94717 0.96327 0.99286 1.00531 1.02175 1.03977 1.05094 1.05439 1.07696 1.08668 1.13210 1.15526 1.17547 1.18670 1.22966 1.25587 1.27459 1.29462 1.31132 1.34857 1.37487 1.41168 1.44872 1.47074 1.51544 1.72276 12.86585 22.26618 22.34778 22.42379 22.43177 22.50162 22.52367 22.55173 22.60465 22.61140 22.67076 22.68936 22.75856 31.44353 31.45585 31.49634 31.54226 31.54924 41.58567 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 I O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.095086 -0.246475 -0.394658 -0.457774 -0.217811 -0.245488 -0.671832 0.413060 0.446933 0.159748 0.278193 -0.436576 -0.433217 -0.296123 -0.793568 -0.136114 -0.142122 0.055375 -0.376259 0.329067 0.300515 0.252314 0.223834 0.308722 0.255946 0.241387 0.241546 0.249583 0.243301 0.296550 0.456858 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I O N N N N N C C C C C C C C C C C C 0.095086 -0.246475 -0.065591 -0.157259 -0.217811 -0.245488 0.081576 0.413060 0.446933 0.159748 0.278193 -0.184263 -0.209384 0.012599 -0.054690 0.113469 0.101179 0.055375 -0.376259 0.00000 1.40106480e+00 3.94142149e-01 1.05329161e-02 3.67844840e+02 1.35913783e+01 2.13656722e+02 1.60233701e-01 -6.62560062e-02 7.40468248e+01 -5.3574 -0.7788 -0.0006 -0.0006 -0.0003 7.2298 21.1204 27.8607 44.6796 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0604 27.8517 44.6644 70.2869 86.9113 115.2566 129.5483 137.7090 158.7101 159.7241 205.8208 229.8916 263.0991 265.2343 300.0672 304.1108 368.9802 408.1639 410.1445 417.0187 500.5339 508.8582 513.0492 553.3327 556.6432 581.8377 607.1639 625.9557 628.0487 644.0143 683.7072 703.4496 712.3593 743.6023 753.3855 813.7617 820.6962 846.9222 850.0936 910.7688 935.7747 941.6180 975.9736 986.1938 986.3924 1029.1838 1044.5483 1051.9289 1056.2059 1076.5263 1111.8509 1124.2830 1161.6249 1187.3660 1218.3921 1259.7093 1289.8423 1302.0173 1330.3726 1370.7419 1398.6874 1399.8359 1410.0257 1424.3774 1463.1534 1466.6774 1467.6031 1473.2763 1529.5575 1542.5838 1577.5602 1601.9389 1603.9564 1644.8118 1662.9574 2736.7152 2979.4525 3055.5934 3113.9066 3115.9000 3162.7408 3170.9336 3189.1668 3195.9106 3536.1866 3552.2803 3584.7797 5.4678 4.8951 7.6884 7.1497 4.2270 1.2165 7.9960 5.2235 3.3230 9.7851 3.5811 7.9335 7.8792 3.6629 4.0220 4.1384 4.3691 2.8574 5.8773 1.3647 5.5041 2.6297 6.6750 4.1288 5.0820 7.3747 1.2387 7.1477 1.2715 6.1330 5.0361 3.4749 3.9219 5.5483 6.9549 1.4264 5.5604 1.3827 1.5340 5.6060 6.7074 1.3572 1.9082 1.5743 3.3048 3.1645 1.0804 1.5272 2.3498 2.8683 1.5134 1.4723 3.4532 1.1147 1.9801 1.8935 1.6645 1.7136 2.6781 4.6812 4.6107 1.5863 2.5646 3.4526 1.6185 1.0434 1.5282 1.9664 2.7672 4.1648 7.6725 5.5243 3.1671 4.0018 2.9847 1.0831 1.0390 1.0979 1.0902 1.0969 1.0908 1.0946 1.0936 1.0946 1.0756 1.0779 1.0821 0.0014 0.0022 0.0090 0.0208 0.0188 0.0095 0.0791 0.0584 0.0493 0.1471 0.0894 0.2470 0.3213 0.1518 0.2134 0.2255 0.3505 0.2805 0.5825 0.1398 0.8125 0.4012 1.0352 0.7448 0.9278 1.4709 0.2690 1.6501 0.2955 1.4987 1.3870 1.0131 1.1726 1.8075 2.3258 0.5565 2.2066 0.5843 0.6532 2.7398 3.4606 0.7090 1.0709 0.9021 1.8945 1.9749 0.6945 0.9957 1.5445 1.9585 1.1023 1.0965 2.7454 0.9260 1.7318 1.7704 1.6316 1.7116 2.7927 5.1823 5.3144 1.8314 3.0042 4.1271 2.0415 1.3225 1.9393 2.5147 3.8143 5.8391 11.2502 8.3525 4.8006 6.3788 4.8632 4.7796 5.4344 6.0397 6.2284 6.2748 6.4285 6.4844 6.5536 6.5871 7.9245 8.0138 8.1929 3.9278 0.1922 1.6988 1.4445 11.0405 0.2628 11.9566 0.0181 0.3486 0.1037 3.5644 13.1839 7.9865 3.3195 7.2737 0.0639 0.3756 0.7595 7.7509 15.0150 3.6527 66.1208 0.4279 1.3202 6.0161 0.3649 90.9378 0.4644 142.8787 2.7161 0.6527 0.0138 24.9905 2.1644 15.6778 46.9616 9.2191 46.4863 39.2146 12.7527 2.8984 1.0062 0.9934 12.6686 39.8585 8.5349 126.9825 8.2469 12.9518 13.1883 0.9525 18.7621 34.5715 4.9194 147.0951 173.0567 1.0669 79.6763 39.3751 123.6340 136.4018 12.9498 19.6485 310.6574 688.2506 18.0071 14.4185 503.7091 1038.5526 532.1428 90.9150 82.0505 73.7070 191.2325 695.6576 731.6073 20.7370 15.1538 17.3974 11.6406 5.5485 4.6143 2.4876 24.6850 22.7778 43.6996 38.4895 53 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.05 0.00 0.00 0.29 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 -0.24 0.00 0.00 0.07 0.00 0.00 -0.22 0.00 0.00 -0.21 0.00 0.00 0.11 0.00 0.00 0.15 0.00 0.00 -0.03 0.00 0.00 -0.23 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 0.00 -0.38 0.00 0.00 0.17 0.00 0.00 -0.18 -0.06 -0.07 -0.29 0.06 0.08 -0.29 0.00 0.00 -0.32 0.00 0.00 0.24 0.00 0.00 0.10 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 0.00 0.10 0.00 0.00 0.14 0.00 0.00 -0.31 0.00 0.00 0.01 0.00 0.00 0.16 0.00 0.00 -0.28 0.00 0.00 0.10 0.00 0.00 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