Gaussian 09 GINC-KIMIK2034 CBGUSER 000284743 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 311.0090699999999 0 1 AuxInfo=1/0/N:14,15,7,8,12,6,10,9,11,13,1,4,5,2,3/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26IOOOO1C3C3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s6;s2s7;s1s6;s3s9;s10s11;s4s5s8;s2;s3;s7;s8;s8;s12;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27603.inp" -scrdir="/scratch/" chk=000284743.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 000284743 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 26 127 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 10 11 12 14 14 14 15 15 15 10 9 14 11 15 13 26 13 7 8 10 9 16 13 17 18 11 12 12 19 20 21 22 23 24 25 2.1104 1.3821 1.4564 1.3892 1.4562 1.3805 0.9939 1.2046 1.4033 1.5001 1.401 1.3999 1.0906 1.503 1.1153 1.1218 1.415 1.3932 1.3995 1.0937 1.0962 1.0953 1.0941 1.0956 1.0934 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 13 7 7 8 6 6 9 6 6 6 13 13 17 2 2 7 1 1 6 3 3 9 10 10 11 4 4 5 2 2 2 20 20 21 3 3 3 23 23 24 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 26 8 10 10 9 16 16 13 17 18 17 18 18 7 11 11 6 12 12 9 12 12 11 19 19 5 8 8 20 21 22 21 22 22 23 24 25 24 25 25 114.9797 113.3376 112.6654 119.1492 119.0648 121.7858 120.1195 121.18 118.6951 112.1971 111.592 110.4693 108.341 109.774 104.1436 115.8852 123.9883 119.9543 120.9935 117.3612 121.6452 122.6676 117.1921 120.0035 119.1778 121.9258 118.8962 119.8598 108.6664 131.4102 111.2771 102.0106 108.6671 111.8369 111.2121 111.4577 102.0668 109.4276 110.5353 111.2572 111.7169 111.4493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 15 15 11 11 11 26 26 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 16 16 6 6 17 17 18 18 2 2 7 7 1 1 6 6 3 3 9 9 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 14 14 14 11 11 15 15 15 13 13 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 7 11 20 21 22 9 12 23 24 25 5 8 9 16 9 16 13 17 18 13 17 18 1 12 1 12 2 11 2 11 4 5 4 5 4 5 3 12 3 12 11 19 11 19 10 19 10 19 -127.3374 57.4486 -51.7792 -171.1828 71.0006 71.4169 -112.8408 -175.9117 66.1495 -56.9559 2.6443 -179.9351 179.1362 -1.7179 -0.7123 178.4337 108.0774 -13.725 -129.0806 -72.0784 166.1192 50.7636 -178.3869 1.5301 1.7688 -178.3142 -176.4219 -1.0016 4.4111 179.8314 152.8798 -30.1033 -83.4792 93.5378 29.6461 -153.337 -7.3923 176.9811 177.5778 1.9512 179.3302 -0.5169 -0.5897 179.5633 -177.0176 2.8342 -1.1562 178.6955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 156 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 26 26 26 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= 6216 NPrTT= 31458 LenC2= 5732 LenP2D= 19400. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 3.90D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00409 0.00656 0.00880 0.01145 0.01524 0.01947 0.01980 0.02065 0.02073 0.02103 0.02118 0.02129 0.02158 0.02325 0.03892 0.04069 0.04984 0.06435 0.10049 0.10134 0.10298 0.10588 0.10682 0.13787 0.13791 0.15852 0.15905 0.15968 0.16003 0.16013 0.16057 0.16117 0.16134 0.17150 0.20929 0.21929 0.23121 0.23490 0.24336 0.24829 0.24969 0.25008 0.25061 0.26396 0.27769 0.31389 0.31942 0.32061 0.32255 0.33111 0.34155 0.34188 0.34227 0.34282 0.34391 0.34399 0.34724 0.35181 0.37623 0.40364 0.41619 0.43348 0.44184 0.45433 0.46292 0.46420 0.47705 0.48433 0.50882 0.54361 0.94771 RFO step: Lambda=-7.06490071D-08. 1 2 3 0.00213585 0.00000346 0.00000000 0.00000191 0.00000009 0.00000009 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 4.08353 2.66912 2.80479 2.66522 2.80385 2.65393 1.88167 2.35554 2.67768 2.86175 2.68275 2.66062 2.06971 2.88721 2.09107 2.08716 2.69136 2.66406 2.66715 2.06531 2.08766 2.07937 2.08987 2.07915 2.09024 2.08715 1.99796 2.00530 1.90423 2.08596 2.04437 2.15262 2.13376 2.09443 2.05468 1.98146 1.92773 1.95646 1.86007 1.87598 1.85517 2.06446 2.13435 2.08367 2.11210 2.04693 2.12416 2.14134 2.05788 2.08314 2.09607 2.12706 2.06001 2.13456 1.91544 2.23278 1.93720 1.83835 1.91822 1.93122 1.91704 1.92058 1.83729 1.91786 1.93757 1.91943 1.93204 1.91829 -2.05458 1.12742 -1.01192 -3.10271 1.11224 1.10275 -2.08265 -3.08893 1.12814 -0.99759 0.00700 3.12016 -3.12187 -0.00740 -0.00285 3.11161 1.70018 -0.38779 -2.45305 -1.41736 2.77786 0.71259 -3.11746 0.02812 0.00061 -3.13699 -3.13929 -0.03690 0.02885 3.13123 2.91987 -0.25218 -1.23721 1.87391 0.74582 -2.42624 -0.03352 -3.13069 -3.13427 0.05174 3.13238 -0.02015 -0.01307 3.11759 -3.12681 0.02530 -0.02752 3.12459 0.00000 -0.00001 0.00006 0.00006 0.00004 -0.00004 -0.00002 -0.00003 0.00001 0.00003 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00021 0.00021 0.00048 0.00026 -0.00026 -0.00004 -0.00002 -0.00001 0.00004 0.00007 0.00010 -0.00001 0.00000 -0.00001 0.00003 -0.00010 0.00006 -0.00010 0.00000 -0.00008 -0.00002 -0.00003 0.00000 -0.00003 0.00004 0.00033 -0.00084 0.00031 -0.00020 0.00010 0.00010 -0.00004 0.00002 0.00003 0.00006 0.00012 -0.00011 0.00017 0.00000 -0.00026 -0.00025 0.00036 -0.00012 0.00019 -0.00011 -0.00008 -0.00031 0.00011 0.00022 -0.00008 0.00002 0.00005 0.00010 -0.00003 -0.00007 -0.00005 -0.00027 -0.00014 0.00027 0.00009 0.00009 -0.00002 0.00008 -0.00010 0.00007 -0.00005 0.00003 -0.00259 -0.00224 -0.00012 -0.00025 -0.00014 0.00269 0.00312 -0.00228 -0.00239 -0.00241 -0.00002 0.00015 -0.00009 -0.00004 -0.00011 -0.00007 -0.00111 -0.00147 -0.00115 -0.00108 -0.00144 -0.00112 0.00023 0.00003 0.00020 -0.00001 0.00041 0.00008 0.00037 0.00004 0.00190 0.00209 0.00220 0.00240 0.00199 0.00218 0.00012 -0.00031 0.00048 0.00005 -0.00011 -0.00022 0.00009 -0.00002 -0.00053 -0.00043 -0.00013 -0.00003 -0.00013 0.00000 0.00008 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00014 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00019 -0.00003 -0.00007 0.00010 0.00003 -0.00013 0.00002 -0.00003 0.00001 -0.00006 0.00004 0.00002 0.00007 -0.00009 0.00003 0.00010 -0.00005 -0.00005 -0.00007 0.00008 -0.00001 -0.00014 0.00013 0.00001 0.00001 -0.00001 0.00001 0.00007 -0.00007 0.00000 0.00000 0.00015 0.00000 -0.00003 -0.00006 -0.00005 0.00004 -0.00001 -0.00005 0.00003 0.00003 -0.00003 0.00001 0.00010 0.00002 -0.00004 -0.00006 0.00054 0.00047 -0.00063 -0.00068 -0.00059 0.00000 0.00016 0.00013 0.00012 0.00005 0.00004 -0.00111 -0.00120 -0.00127 -0.00103 -0.00111 -0.00119 0.00005 0.00000 -0.00003 -0.00008 0.00006 -0.00003 0.00007 -0.00002 0.00082 0.00100 0.00089 0.00106 0.00091 0.00109 -0.00020 -0.00013 -0.00010 -0.00004 -0.00012 0.00004 -0.00008 0.00009 0.00016 0.00000 0.00009 -0.00006 -0.00001 -0.00020 0.00029 0.00048 0.00025 -0.00023 -0.00006 -0.00003 0.00002 0.00003 -0.00007 0.00011 -0.00002 -0.00003 -0.00001 0.00004 -0.00008 0.00009 -0.00008 -0.00001 -0.00009 -0.00002 -0.00002 0.00001 -0.00002 0.00006 0.00052 -0.00087 0.00023 -0.00009 0.00012 -0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00016 -0.00009 0.00025 -0.00009 -0.00023 -0.00015 0.00031 -0.00017 0.00012 -0.00003 -0.00009 -0.00045 0.00024 0.00023 -0.00007 0.00001 0.00006 0.00018 -0.00010 -0.00007 -0.00005 -0.00013 -0.00014 0.00025 0.00002 0.00004 0.00003 0.00007 -0.00015 0.00009 -0.00003 -0.00001 -0.00258 -0.00214 -0.00010 -0.00029 -0.00020 0.00322 0.00359 -0.00291 -0.00306 -0.00300 -0.00003 0.00031 0.00005 0.00008 -0.00006 -0.00003 -0.00223 -0.00266 -0.00242 -0.00211 -0.00255 -0.00230 0.00028 0.00003 0.00017 -0.00008 0.00047 0.00005 0.00044 0.00002 0.00272 0.00309 0.00309 0.00346 0.00290 0.00327 -0.00007 -0.00044 0.00038 0.00000 -0.00023 -0.00018 0.00001 0.00007 -0.00037 -0.00042 -0.00004 -0.00009 4.08352 2.66892 2.80508 2.66570 2.80410 2.65370 1.88161 2.35551 2.67771 2.86177 2.68268 2.66073 2.06969 2.88717 2.09105 2.08721 2.69127 2.66415 2.66707 2.06531 2.08757 2.07935 2.08985 2.07916 2.09021 2.08720 1.99847 2.00443 1.90446 2.08586 2.04449 2.15259 2.13374 2.09442 2.05471 1.98147 1.92789 1.95637 1.86032 1.87589 1.85494 2.06431 2.13466 2.08350 2.11221 2.04690 2.12407 2.14089 2.05812 2.08337 2.09600 2.12707 2.06007 2.13473 1.91534 2.23271 1.93715 1.83822 1.91807 1.93147 1.91706 1.92062 1.83732 1.91793 1.93742 1.91952 1.93202 1.91828 -2.05716 1.12529 -1.01201 -3.10300 1.11204 1.10598 -2.07906 -3.09184 1.12507 -1.00060 0.00697 3.12048 -3.12182 -0.00733 -0.00291 3.11158 1.69795 -0.39045 -2.45547 -1.41948 2.77531 0.71029 -3.11718 0.02816 0.00078 -3.13707 -3.13882 -0.03685 0.02929 3.13125 2.92259 -0.24910 -1.23412 1.87737 0.74872 -2.42297 -0.03359 -3.13114 -3.13389 0.05175 3.13215 -0.02033 -0.01305 3.11766 -3.12719 0.02487 -0.02756 3.12450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000016 0.007508 0.002136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.941806e-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 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 10 11 12 14 14 14 15 15 15 10 9 14 11 15 13 26 13 7 8 10 9 16 13 17 18 11 12 12 19 20 21 22 23 24 25 2.1609 1.4124 1.4842 1.4104 1.4837 1.4044 0.9957 1.2465 1.417 1.5144 1.4197 1.4079 1.0952 1.5278 1.1065 1.1045 1.4242 1.4098 1.4114 1.0929 1.1047 1.1004 1.1059 1.1002 1.1061 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 11 13 7 7 8 6 6 9 6 6 6 13 13 17 2 2 7 1 1 6 3 3 9 10 10 11 4 4 5 2 2 2 20 20 21 3 3 3 23 23 24 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 26 8 10 10 9 16 16 13 17 18 17 18 18 7 11 11 6 12 12 9 12 12 11 19 19 5 8 8 20 21 22 21 22 22 23 24 25 24 25 25 114.4745 114.8952 109.1043 119.5166 117.1338 123.3361 122.2556 120.0022 117.7247 113.5294 110.4509 112.0967 106.5741 107.4858 106.2933 118.285 122.2894 119.3856 121.0141 117.2802 121.7053 122.6899 117.9081 119.3551 120.0962 121.8713 118.0297 122.301 109.7468 127.9288 110.9936 105.3297 109.9056 110.651 109.8383 110.0412 105.2691 109.885 111.0147 109.9754 110.698 109.9101 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 9 15 15 11 11 11 26 26 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 16 16 6 6 17 17 18 18 2 2 7 7 1 1 6 6 3 3 9 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 9 9 14 14 14 11 11 15 15 15 13 13 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 7 11 20 21 22 9 12 23 24 25 5 8 9 16 9 16 13 17 18 13 17 18 1 12 1 12 2 11 2 11 4 5 4 5 4 5 3 12 3 12 11 19 11 19 10 19 10 -117.7189 64.5966 -57.9785 -177.7721 63.7265 63.1831 -119.3271 -176.9829 64.6376 -57.158 0.401 178.7721 -178.8697 -0.4242 -0.1634 178.2821 97.4132 -22.2186 -140.5494 -81.2088 159.1594 40.8287 -178.6176 1.6114 0.035 -179.7361 -179.8678 -2.1143 1.653 179.4065 167.2965 -14.4491 -70.887 107.3674 42.7322 -139.0134 -1.9205 -179.3755 -179.5804 2.9647 179.472 -1.1544 -0.7488 178.6248 -179.1531 1.4495 -1.5769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.0090699999999 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.03582 0.96556 0.91960 0.87629 1.04856 0.58891 0.54340 0.82768 0.02723 0.02416 0.03204 1.13228 0.85944 0.93953 0.90357 1.16483 1.16551 1.12040 0.31024 0.33647 0.35241 1.13229 0.85944 0.93868 0.91095 0.97970 1.35137 1.11746 0.16550 0.47059 0.36398 1.13232 0.85943 0.95083 0.87775 1.00851 1.25803 1.19788 0.21301 0.50038 0.41500 1.13246 0.85921 0.97619 0.82387 1.30062 1.03007 1.08040 0.44094 0.32768 0.20885 1.17432 0.81398 0.75440 0.34776 0.90242 0.89198 0.81713 -0.09261 -0.36964 0.05235 1.17434 0.81395 0.75063 0.56319 0.90455 0.91713 0.81582 0.15655 0.20964 0.25318 1.17418 0.81412 0.72039 0.72615 0.87861 0.94786 0.88979 0.09346 0.30777 0.16029 1.17436 0.81390 0.76874 0.30595 0.87644 0.83386 0.85608 -0.04160 0.02515 0.16376 1.17444 0.81385 0.73616 0.74911 0.86820 0.84374 0.85335 0.15362 0.10331 0.27123 1.17436 0.81391 0.76619 0.31817 0.79893 0.91803 0.85025 -0.03119 0.02447 0.16898 1.17434 0.81395 0.75317 0.53595 0.90271 0.92090 0.81451 -0.05275 0.18157 0.21696 1.17462 0.81396 0.81019 0.20462 0.82684 0.74130 0.88995 0.07578 0.16037 0.10554 1.17433 0.81427 0.74876 0.69442 0.88966 0.94569 0.81475 0.16794 0.17225 0.11905 1.17434 0.81427 0.74940 0.68923 0.82866 0.97753 0.84133 0.13401 0.19416 0.13312 0.51270 0.21775 0.50314 0.22826 0.49544 0.21861 0.50921 0.21725 0.51233 0.22563 0.51654 0.25430 0.51732 0.25197 0.51611 0.24988 0.51772 0.25303 0.51540 0.23516 0.47260 0.15132 1.6710 -0.5823 -1.4942 2.3160 -83.0263 -99.2107 -107.1314 -0.3031 0.8187 0.3891 13.4298 -2.7546 -10.6753 -0.3031 0.8187 0.3891 80.9144 -111.2990 -26.9684 40.3362 -38.0717 5.8030 32.8168 -35.5298 -1.1142 -20.8055 -3285.2999 -1608.2854 -367.1292 339.4484 -151.5715 297.2787 -74.3990 37.1880 -85.6049 -882.1894 -773.2440 -339.7509 -25.8229 21.0349 109.7308 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 0 311.0090699999999 AuxInfo=1/0/N:14,15,7,8,12,6,10,9,11,13,1,4,5,2,3/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26IOOOO1C3C3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s6;s2s7;s1s6;s3s9;s10s11;s4s5s8;s2;s3;s7;s8;s8;s12;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.388442 0.000000 5.471702 2.940738 0.000000 4.443380 7.023570 7.887968 0.000000 4.141296 5.603549 6.336880 2.323143 0.000000 3.137875 3.740634 4.273162 3.748557 2.941518 0.000000 4.449428 2.421143 3.755283 4.698066 3.608991 1.416968 0.000000 3.416056 4.950136 5.787324 2.399281 2.495862 1.514372 2.532885 0.000000 4.976386 1.412440 2.487418 6.001438 4.627008 2.473773 1.407939 3.845265 0.000000 2.160913 4.228334 3.714955 4.512387 3.573869 1.419650 2.420344 2.582955 2.816784 0.000000 4.419197 2.484458 1.410376 6.507300 5.076393 2.863679 2.445096 4.377508 1.424205 2.444373 0.000000 3.074008 3.757257 2.417563 5.861638 4.614219 2.471126 2.807676 3.876951 2.447692 1.409759 1.411394 0.000000 3.783739 5.733616 6.547830 1.404398 1.246497 2.544601 3.448842 1.527843 4.683962 3.361129 5.182976 4.626855 0.000000 7.136887 1.484229 3.133258 7.771293 6.011697 4.709473 3.490045 5.928569 2.436172 5.043622 3.106880 4.402442 6.423704 0.000000 6.481344 3.117869 1.483736 8.833699 7.475929 5.099767 4.404946 6.571388 3.107392 4.701781 2.439766 3.503926 7.540208 3.510631 0.000000 5.318825 2.601464 4.631100 4.667662 3.762544 2.181602 1.095244 2.735780 2.148637 3.422632 3.425070 3.902532 3.550699 3.661637 5.127418 0.000000 4.474288 4.906067 6.248843 2.706848 3.086181 2.165358 2.642678 1.106546 4.041121 3.459610 4.857063 4.619074 2.126798 5.976159 6.862993 2.411800 0.000000 3.027637 5.773238 6.298374 2.501963 3.245845 2.184389 3.379731 1.104479 4.593322 2.821583 4.916511 4.188807 2.137346 6.832935 7.024988 3.678419 1.769204 0.000000 3.138434 4.632614 2.600563 6.607943 5.380967 3.468496 3.900328 4.773004 3.427437 2.192934 2.153199 1.092917 5.437461 5.127520 3.683437 4.994990 5.594850 4.935305 0.000000 7.022895 2.144357 2.444867 8.234594 6.379772 5.004500 3.972889 6.358662 2.717973 5.026804 2.844122 4.125918 6.846508 1.104740 2.953876 4.394827 6.570007 7.185148 4.647643 0.000000 8.178010 2.068151 3.939163 8.620470 6.932836 5.631837 4.319648 6.781707 3.328069 6.056223 4.066485 5.415233 7.313606 1.100354 3.974528 4.299586 6.696143 7.696360 6.126291 1.813464 0.000000 7.049954 2.131594 3.781943 7.249647 5.349896 4.598161 3.463526 5.669547 2.744616 5.041672 3.511084 4.604677 5.915229 1.105910 4.441659 3.527894 5.732886 6.659124 5.379469 1.809067 1.807724 0.000000 7.302220 3.924159 2.066840 9.816073 8.340931 6.108633 5.414715 7.600383 4.065438 5.621662 3.328492 4.328140 8.496461 3.974818 1.100239 6.123282 7.922498 8.063093 4.316471 3.216801 4.301757 4.925099 0.000000 6.212735 3.766473 2.131050 8.846851 7.728735 5.113572 4.615913 6.525925 3.516159 4.616399 2.756649 3.493058 7.634632 4.441721 1.106105 5.387498 6.834438 6.815815 3.568301 3.987310 4.922956 5.336127 1.807064 0.000000 6.945169 2.422030 2.143983 8.760247 7.440749 5.074965 4.126464 6.475589 2.840888 4.985901 2.717960 3.984084 7.477384 2.943718 1.104471 4.644658 6.594863 7.023400 4.412459 2.682973 3.208014 3.975703 1.813664 1.809803 0.000000 5.001481 7.619136 8.466910 0.995738 2.399038 4.492918 5.384265 3.271890 6.633783 5.179501 7.122833 6.476684 1.969567 8.222494 9.501388 5.332846 3.587683 3.451847 7.179922 8.675195 9.076492 7.592122 10.443895 9.584783 9.441590 0.000000 0.5561298 0.2448155 0.1808811 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6216 NPrTT= 31458 LenC2= 5718 LenP2D= 19304. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 4.29D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 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= 171 171 171 171 171 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -698.837257440502 -698.830495033400 0.006762407102 -699.008214864864 -0.177719831464 -698.946752885875 0.061461978989 -699.077136326929 -0.130383441054 -699.087199108049 -0.010062781120 -699.087711360851 -0.000512252803 -699.087842369267 -0.000131008416 -699.087848288567 -0.000005919300 -699.087849556501 -0.000001267934 -699.087849604861 -0.000000048360 -699.087849625679 -0.000000020818 -699.087849626759 -0.000000001080 -699.087849626894 -0.000000000136 -699.087849626882 0.000000000013 -699.087849627 15 6.887172713126e+02 -3.543235425917e+03 1.199162005749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=116018216. IVT= 110465 IEndB= 110465 NGot= 939524096 MDV= 826139806 LenX= 826139806 LenY= 826109436 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.57405410e-01 -2.29085569e-01 -5.87859943e-01 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 53 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.009362673 0.012456450 0.002405390 0.005563206 -0.001658023 -0.008731535 0.002377533 0.000377120 0.009790779 -0.023279433 0.010840857 -0.016435424 0.024244672 -0.027457252 0.060900704 -0.007155853 -0.009812737 -0.008457810 0.000697268 0.005371323 0.001475866 0.002214664 0.004843273 -0.019505858 -0.007556496 0.001989695 -0.006554082 -0.000515218 0.004138930 0.001247221 -0.007995934 -0.000578536 0.005150568 0.003443825 0.003997629 0.003865749 -0.023137033 0.017618029 -0.043232991 0.008109179 -0.006997327 -0.004513158 0.009313073 0.000170137 0.007521184 -0.000220231 -0.001485355 -0.001160968 0.001370301 0.001921473 0.006146459 -0.000341512 -0.007231044 0.009016747 0.001011204 -0.001210874 0.000004114 0.002594153 0.000831042 0.004266406 0.005377600 -0.004766324 0.006135555 -0.001351955 -0.004494276 0.006944378 0.007560662 0.001331927 -0.005738677 0.000956218 0.005652353 -0.006456499 0.002587525 -0.003573585 -0.006015942 0.003495255 -0.002274907 0.001931825 0.060900704 0.011854378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -699.101251180214 -699.101290902023 -0.000039721810 -699.101290424693 0.000000477331 -699.101291257970 -0.000000833277 -699.101291335275 -0.000000077305 -699.101291368620 -0.000000033345 -699.101291370047 -0.000000001427 -699.101291370110 -0.000000000063 -699.101291370121 -0.000000000011 -699.101291370 9 6.879251568146e+02 -3.514319057618e+03 1.185225625030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=116018216. IVT= 110465 IEndB= 110465 NGot= 939524096 MDV= 826139806 LenX= 826139806 LenY= 826109436 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= 15051 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 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 -18.814688 -18.791586 -18.789908 -18.772510 -10.045149 -9.973869 -9.971507 -9.960944 -9.947719 -9.946257 -9.939403 -9.932127 -9.923383 -9.920843 -1.021244 -0.973857 -0.953762 -0.942049 -0.800646 -0.733056 -0.705631 -0.677390 -0.649071 -0.632859 -0.612499 -0.573336 -0.561210 -0.520990 -0.475764 -0.465977 -0.452099 -0.446470 -0.425182 -0.418880 -0.413922 -0.407168 -0.399402 -0.398016 -0.387284 -0.384812 -0.356534 -0.345470 -0.344123 -0.337615 -0.323959 -0.307825 -0.300936 -0.281088 -0.268032 -0.249505 -0.239572 -0.238561 -0.232693 -0.217499 -0.204837 -0.071172 -0.058817 -0.050539 -0.048458 0.021047 0.025383 0.043761 0.048016 0.052910 0.056518 0.076959 0.094580 0.107335 0.117456 0.126331 0.137288 0.143081 0.154098 0.156127 0.158752 0.164465 0.166298 0.173726 0.176804 0.187329 0.191936 0.216702 0.219936 0.227374 0.237976 0.247072 0.255963 0.267305 0.284538 0.285463 0.297640 0.307431 0.315433 0.324225 0.334338 0.343130 0.353740 0.359723 0.374264 0.377732 0.390813 0.413447 0.419458 0.430664 0.438664 0.442477 0.454720 0.458345 0.482395 0.499528 0.509360 0.518767 0.535419 0.559235 0.585156 0.594648 0.609204 0.615875 0.638160 0.653118 0.673669 0.718615 0.750879 0.756264 0.778354 0.796424 0.818696 0.827369 0.846418 0.854561 0.877610 0.890507 0.901396 0.915002 0.930876 0.950686 0.973653 0.979966 1.006349 1.036251 1.045626 1.062606 1.075411 1.107088 1.115470 1.124567 1.132773 1.137288 1.169332 1.192060 1.204236 1.261388 1.353496 1.394627 1.564145 1.678323 1.717061 1.741336 13.315564 22.264108 22.403065 22.504604 22.514275 22.531280 22.583972 22.629660 22.651161 22.682091 22.781023 41.444978 41.522398 41.542298 41.553099 29.116239 29.117466 29.117551 29.116974 15.958301 15.955737 15.955514 15.956760 15.958510 15.958515 15.955633 15.954651 15.953494 15.953431 2.513446 2.435366 2.620005 2.858831 1.526215 1.584753 1.489564 1.619532 1.249296 1.471576 1.473063 1.694466 1.574517 1.740309 1.583734 1.251923 1.594224 1.690392 1.332111 1.400094 1.945294 1.306092 1.366011 1.377142 1.383220 1.188120 1.432029 1.426837 1.913272 1.595280 1.263529 1.768763 1.652309 2.390304 1.790181 1.424982 0.623304 2.399844 1.590625 1.895785 1.497458 1.320338 1.954562 1.676267 1.757910 1.723657 1.153906 0.397252 1.500619 0.886860 0.841828 1.618562 1.436715 1.299367 1.675710 1.207762 1.401322 1.514777 1.901777 1.141144 1.295501 1.776991 1.596691 1.676385 1.132264 1.593982 1.714843 1.444552 1.359470 1.560840 1.257353 1.328003 1.254912 1.418526 1.708001 1.710736 2.063644 1.667719 1.428276 1.860308 1.903562 1.944050 1.780482 1.717894 2.140084 2.068694 1.890132 1.841641 1.705792 2.332162 1.683805 1.973816 1.965115 1.948585 3.131346 2.061994 1.833344 1.801800 2.258515 2.107308 2.645092 2.146157 2.617679 2.287260 2.845668 2.409470 2.483306 2.616965 2.394582 2.469752 2.043759 2.523099 2.667031 2.464210 2.594526 2.864336 3.026908 2.780067 2.720568 2.933112 2.889642 2.696426 2.705879 2.767726 2.750511 2.634900 2.857964 2.597096 2.626896 2.739703 2.624338 2.622152 2.668862 2.703950 2.730559 2.650384 2.122478 2.697035 2.738845 2.895014 4.843469 5.186611 5.400944 5.405142 2.891536 57.400843 57.399630 57.391286 57.389219 57.394771 57.400924 57.396647 57.381656 57.396449 57.383168 105.854678 105.842705 105.842614 105.840465 6.879251568146D+02 PT2299.600S 2018-03-29T12:31:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 I O O O O C C C C C C C C C C H H H H H H H H H H H 0.110733 -0.284678 -0.289941 -0.413120 -0.180284 0.707928 -0.558964 -0.712624 0.223356 -0.567008 0.197894 -0.261303 0.196847 -0.541116 -0.536044 0.269550 0.268595 0.285948 0.273541 0.262039 0.229159 0.230713 0.234007 0.229247 0.249441 0.376083 0.00000 -9.97387 -9.97151 -9.96094 -9.94772 -9.94626 -9.93940 -9.93213 -9.92338 -9.92084 -1.02124 -0.97386 -0.95376 -0.94205 -0.80065 -0.73306 -0.70563 -0.67739 -0.64907 -0.63286 -0.61250 -0.57334 -0.56121 -0.52099 -0.47576 -0.46598 -0.45210 -0.44647 -0.42518 -0.41888 -0.41392 -0.40717 -0.39940 -0.39802 -0.38728 -0.38481 -0.35653 -0.34547 -0.34412 -0.33761 -0.32396 -0.30783 -0.30094 -0.28109 -0.26803 -0.24951 -0.23957 -0.23856 -0.23269 -0.21750 -0.20484 -0.07117 -0.05882 -0.05054 -0.04846 0.02105 0.02538 0.04376 0.04802 0.05291 0.05652 0.07696 0.09458 0.10733 0.11746 0.12633 0.13729 0.14308 0.15410 0.15613 0.15875 0.16447 0.16630 0.17373 0.17680 0.18733 0.19194 0.21670 0.21994 0.22737 0.23798 0.24707 0.25596 0.26730 0.28454 0.28546 0.29764 0.30743 0.31543 0.32423 0.33434 0.34313 0.35374 0.35972 0.37426 0.37773 0.39081 0.41345 0.41946 0.43066 0.43866 0.44248 0.45472 0.45835 0.48239 0.49953 0.50936 0.51877 0.53542 0.55923 0.58516 0.59465 0.60920 0.61588 0.63816 0.65312 0.67367 0.71861 0.75088 0.75626 0.77835 0.79642 0.81870 0.82737 0.84642 0.85456 0.87761 0.89051 0.90140 0.91500 0.93088 0.95069 0.97365 0.97997 1.00635 1.03625 1.04563 1.06261 1.07541 1.10709 1.11547 1.12457 1.13277 1.13729 1.16933 1.19206 1.20424 1.26139 1.35350 1.39463 1.56415 1.67832 1.71706 1.74134 13.31556 22.26411 22.40306 22.50460 22.51428 22.53128 22.58397 22.62966 22.65116 22.68209 22.78102 41.44498 41.52240 41.54230 41.55310 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 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 -18.81469 -18.79159 -18.78991 -18.77251 -10.04515 -9.97387 -9.97151 -9.96094 -9.94772 -9.94626 -9.93940 -9.93213 -9.92338 -9.92084 -1.02124 -0.97386 -0.95376 -0.94205 -0.80065 -0.73306 -0.70563 -0.67739 -0.64907 -0.63286 -0.61250 -0.57334 -0.56121 -0.52099 -0.47576 -0.46598 -0.45210 -0.44647 -0.42518 -0.41888 -0.41392 -0.40717 -0.39940 -0.39802 -0.38728 -0.38481 -0.35653 -0.34547 -0.34412 -0.33761 -0.32396 -0.30783 -0.30094 -0.28109 -0.26803 -0.24951 -0.23957 -0.23856 -0.23269 -0.21750 -0.20484 -0.07117 -0.05882 -0.05054 -0.04846 0.02105 0.02538 0.04376 0.04802 0.05291 0.05652 0.07696 0.09458 0.10733 0.11746 0.12633 0.13729 0.14308 0.15410 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.03672 0.96374 0.92170 0.86571 1.04492 0.61459 0.54881 0.83096 0.02682 0.02343 0.03135 1.13233 0.85941 0.94087 0.91646 1.19087 1.13874 1.09537 0.35414 0.32673 0.34814 1.13233 0.85941 0.94133 0.91532 0.96019 1.34995 1.11493 0.17232 0.47784 0.37166 1.13238 0.85937 0.95481 0.89161 1.00388 1.25120 1.18671 0.22706 0.49588 0.40975 1.13255 0.85914 0.97928 0.85064 1.28897 1.02252 1.06099 0.44179 0.34592 0.23028 1.17436 0.81401 0.75360 0.37433 0.89372 0.88061 0.81582 -0.09894 -0.32961 0.05216 1.17436 0.81397 0.75060 0.57028 0.89911 0.91047 0.81446 0.13761 0.19867 0.25524 1.17419 0.81412 0.72233 0.72697 0.87409 0.94592 0.89003 0.09941 0.28552 0.16920 1.17441 0.81394 0.76542 0.33519 0.86897 0.82197 0.85279 -0.03634 0.01703 0.16382 1.17453 0.81386 0.73888 0.75678 0.85706 0.82463 0.83943 0.15545 0.12335 0.26199 1.17442 0.81394 0.76661 0.34643 0.78752 0.91433 0.83827 -0.02800 0.01006 0.16867 1.17436 0.81399 0.75339 0.54442 0.89402 0.91605 0.81637 -0.05174 0.16993 0.22025 1.17472 0.81399 0.81105 0.23372 0.80717 0.73299 0.86884 0.07221 0.17050 0.10142 1.17438 0.81431 0.74694 0.69871 0.92374 0.92068 0.78114 0.18875 0.17000 0.11118 1.17438 0.81432 0.74709 0.69827 0.81976 0.97922 0.82706 0.13513 0.19882 0.13562 0.51079 0.22888 0.50600 0.22270 0.50195 0.21096 0.50886 0.21874 0.50992 0.23654 0.51385 0.25442 0.51219 0.25725 0.51372 0.25271 0.51250 0.26121 0.50961 0.23516 0.47271 0.14826 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 I O O O O C C C C C C C C C C H H H H H H H H H H H 0.091249 -0.303074 -0.295298 -0.412647 -0.212091 0.669924 -0.524764 -0.701791 0.222803 -0.545983 0.207752 -0.251034 0.213374 -0.529836 -0.529646 0.260327 0.271301 0.287089 0.272396 0.253539 0.231732 0.230564 0.233567 0.226287 0.255231 0.379030 0.00000 5.05848162e-01 -4.48148867e-01 -5.65492113e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2857 -1.1391 -1.4373 2.2398 -83.0518 -98.9449 -107.1335 0.9826 0.6677 -1.1366 13.3249 -2.5681 -10.7568 0.9826 0.6677 -1.1366 80.4585 -131.1332 -28.3756 35.0311 -57.5033 5.8804 32.3838 -41.2145 0.5094 -17.5258 -3329.8412 -1774.1785 -386.0396 397.2684 -163.8101 253.1565 -81.0939 43.1663 -91.8567 -889.0278 -777.2819 -372.6299 -65.6199 20.2037 99.0057 0 -699.1012914 8.292E-9 2.719E-5 9.906758,-1.9093519,-7.9974061,0.7305262,0.4964165,-0.8450054 C01 [X(C10H11I1O4)] 0.5058482 -0.4481489 -0.5654921 @ 0.000002951 0.000003600 0.000002992 -0.000048423 0.000038901 -0.000013874 0.000038277 -0.000047239 0.000068953 0.000034506 -0.000006998 0.000027345 0.000021958 0.000019606 -0.000032823 0.000044317 0.000029833 0.000013357 -0.000020337 -0.000026474 -0.000002088 -0.000025103 -0.000021254 0.000022322 0.000062254 -0.000008687 0.000000697 -0.000064376 -0.000008277 -0.000038171 -0.000081462 0.000028499 -0.000027403 0.000036878 0.000005087 -0.000004712 -0.000061986 -0.000025670 0.000032087 0.000054313 -0.000034984 0.000042503 0.000019944 0.000034106 -0.000037058 -0.000002911 0.000002003 0.000006170 0.000003148 0.000014956 -0.000017661 -0.000001059 -0.000007156 -0.000001377 -0.000001030 0.000002202 -0.000004773 -0.000008265 0.000000164 -0.000000537 -0.000004025 -0.000002151 -0.000000238 -0.000000457 0.000007273 0.000004284 0.000002106 0.000007742 -0.000002807 -0.000004686 -0.000005966 -0.000011951 -0.000000610 -0.000007235 -0.000002060 0.000004078 0.000008118 -0.000023177 311.0090699999999 AuxInfo=1/0/N:14,15,7,8,12,6,10,9,11,13,1,4,5,2,3/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26IOOOO1C3C3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s6;s2s7;s1s6;s3s9;s10s11;s4s5s8;s2;s3;s7;s8;s8;s12;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000284743 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11IO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.0090699999999 0 1 AuxInfo=1/0/N:14,15,7,8,12,6,10,9,11,13,1,4,5,2,3/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26IOOOO1C3C3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s6;s2s7;s1s6;s3s9;s10s11;s4s5s8;s2;s3;s7;s8;s8;s12;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28313.inp" -scrdir="/scratch/" chk=000284743-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 000284743 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 26 127 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 (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| 0.000161 0.000050 0.104658 0.029804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.351010e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 942.0669638113 173 399 173 55 55 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 26 26 26 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 0 311.0090699999999 AuxInfo=1/0/N:14,15,7,8,12,6,10,9,11,13,1,4,5,2,3/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26IOOOO1C3C3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s6;s2s7;s1s6;s3s9;s10s11;s4s5s8;s2;s3;s7;s8;s8;s12;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.388442 0.000000 5.471701 2.940738 0.000000 4.443380 7.023571 7.887967 0.000000 4.141296 5.603549 6.336879 2.323143 0.000000 3.137874 3.740634 4.273161 3.748558 2.941518 0.000000 4.449428 2.421144 3.755283 4.698066 3.608991 1.416968 0.000000 3.416056 4.950136 5.787324 2.399281 2.495862 1.514372 2.532885 0.000000 4.976385 1.412440 2.487418 6.001438 4.627008 2.473773 1.407940 3.845265 0.000000 2.160913 4.228335 3.714954 4.512387 3.573870 1.419650 2.420345 2.582955 2.816784 0.000000 4.419196 2.484459 1.410376 6.507300 5.076393 2.863679 2.445096 4.377508 1.424206 2.444374 0.000000 3.074008 3.757257 2.417562 5.861638 4.614219 2.471125 2.807676 3.876951 2.447691 1.409759 1.411394 0.000000 3.783738 5.733617 6.547830 1.404398 1.246498 2.544601 3.448843 1.527843 4.683963 3.361129 5.182976 4.626855 0.000000 7.136887 1.484229 3.133259 7.771293 6.011697 4.709473 3.490046 5.928569 2.436172 5.043622 3.106881 4.402442 6.423704 0.000000 6.481344 3.117869 1.483736 8.833699 7.475928 5.099767 4.404945 6.571388 3.107391 4.701781 2.439766 3.503926 7.540208 3.510632 0.000000 5.318824 2.601464 4.631100 4.667662 3.762544 2.181603 1.095244 2.735779 2.148637 3.422633 3.425071 3.902532 3.550700 3.661637 5.127418 0.000000 4.474287 4.906067 6.248843 2.706848 3.086181 2.165358 2.642678 1.106545 4.041121 3.459610 4.857063 4.619074 2.126798 5.976159 6.862992 2.411800 0.000000 3.027637 5.773239 6.298374 2.501963 3.245846 2.184390 3.379731 1.104479 4.593323 2.821584 4.916512 4.188807 2.137346 6.832936 7.024988 3.678419 1.769203 0.000000 3.138435 4.632615 2.600563 6.607944 5.380968 3.468496 3.900328 4.773005 3.427437 2.192934 2.153199 1.092918 5.437461 5.127521 3.683437 4.994991 5.594850 4.935305 0.000000 7.022894 2.144357 2.444867 8.234594 6.379771 5.004500 3.972889 6.358662 2.717972 5.026804 2.844122 4.125917 6.846508 1.104739 2.953876 4.394827 6.570007 7.185147 4.647643 0.000000 8.178009 2.068151 3.939163 8.620471 6.932836 5.631837 4.319648 6.781707 3.328069 6.056224 4.066485 5.415232 7.313606 1.100354 3.974527 4.299586 6.696143 7.696360 6.126291 1.813464 0.000000 7.049954 2.131594 3.781943 7.249648 5.349896 4.598161 3.463527 5.669547 2.744616 5.041673 3.511085 4.604677 5.915229 1.105910 4.441659 3.527894 5.732886 6.659124 5.379469 1.809067 1.807724 0.000000 7.302220 3.924159 2.066840 9.816073 8.340930 6.108632 5.414715 7.600382 4.065438 5.621662 3.328491 4.328139 8.496461 3.974819 1.100240 6.123282 7.922498 8.063093 4.316470 3.216801 4.301757 4.925100 0.000000 6.212734 3.766473 2.131051 8.846852 7.728735 5.113571 4.615913 6.525925 3.516159 4.616399 2.756649 3.493058 7.634632 4.441722 1.106106 5.387499 6.834437 6.815816 3.568301 3.987311 4.922956 5.336128 1.807064 0.000000 6.945169 2.422030 2.143984 8.760247 7.440749 5.074965 4.126464 6.475589 2.840888 4.985901 2.717960 3.984084 7.477385 2.943719 1.104472 4.644658 6.594863 7.023400 4.412460 2.682973 3.208013 3.975703 1.813665 1.809804 0.000000 5.001481 7.619136 8.466910 0.995738 2.399038 4.492919 5.384265 3.271890 6.633784 5.179502 7.122834 6.476684 1.969567 8.222494 9.501389 5.332846 3.587683 3.451847 7.179923 8.675195 9.076492 7.592122 10.443895 9.584783 9.441591 0.000000 C10H11IO4 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 0 311.0090699999999 AuxInfo=1/0/N:14,15,7,8,12,6,10,9,11,13,1,4,5,2,3/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26IOOOO1C3C3CC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s6;s2s7;s1s6;s3s9;s10s11;s4s5s8;s2;s3;s7;s8;s8;s12;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5561299 0.2448155 0.1808811 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= 6216 NPrTT= 31458 LenC2= 5718 LenP2D= 19304. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 173 RedAO= T EigKep= 4.29D-04 NBF= 173 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 173 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= 170 171 171 171 171 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -698.856494289386 -698.809515491834 0.046978797553 -699.002475734354 -0.192960242520 -698.858509586758 0.143966147596 -699.078715967530 -0.220206380772 -699.099872016939 -0.021156049409 -699.101221679798 -0.001349662859 -699.101360485389 -0.000138805591 -699.101380395553 -0.000019910164 -699.101384500003 -0.000004104450 -699.101384547399 -0.000000047395 -699.101384598361 -0.000000050962 -699.101384599329 -0.000000000967 -699.101384599584 -0.000000000255 -699.101384599607 -0.000000000023 -699.101384599618 -0.000000000011 -699.101384600 16 6.879250605024e+02 -3.514318730836e+03 1.185225321922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=116018500. IVT= 110749 IEndB= 110749 NGot= 939524096 MDV= 826139522 LenX= 826139522 LenY= 826109152 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523659 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=115915695. 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= 15051 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 80 vectors produced by pass 0 Test12= 8.01D-15 1.23D-09 XBig12= 3.71D+02 8.56D+00. AX will form 80 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.01D-15 1.23D-09 XBig12= 9.70D+01 2.17D+00. 78 vectors produced by pass 2 Test12= 8.01D-15 1.23D-09 XBig12= 3.67D-01 6.17D-02. 78 vectors produced by pass 3 Test12= 8.01D-15 1.23D-09 XBig12= 2.99D-04 1.92D-03. 59 vectors produced by pass 4 Test12= 8.01D-15 1.23D-09 XBig12= 3.01D-08 2.26D-05. 9 vectors produced by pass 5 Test12= 8.01D-15 1.23D-09 XBig12= 3.91D-12 3.63D-07. 3 vectors produced by pass 6 Test12= 8.01D-15 1.23D-09 XBig12= 1.33D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 385 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.451 -7.455 140.037 -4.750 -8.951 86.503 359.926 -25.378 247.858 -20.313 -37.151 161.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1334.800S 2018-03-29T12:36:49.000+02:00 -18.81469 -18.79160 -18.78991 -18.77251 -10.04515 -9.97388 -9.97152 -9.96094 -9.94772 -9.94626 -9.93941 -9.93213 -9.92339 -9.92085 -1.02124 -0.97386 -0.95377 -0.94205 -0.80065 -0.73306 -0.70563 -0.67739 -0.64907 -0.63286 -0.61250 -0.57334 -0.56121 -0.52099 -0.47577 -0.46598 -0.45210 -0.44647 -0.42518 -0.41889 -0.41392 -0.40717 -0.39940 -0.39802 -0.38729 -0.38481 -0.35654 -0.34547 -0.34413 -0.33762 -0.32396 -0.30783 -0.30094 -0.28109 -0.26803 -0.24951 -0.23959 -0.23856 -0.23269 -0.21750 -0.20484 -0.07118 -0.05882 -0.05054 -0.04847 0.02104 0.02537 0.04375 0.04800 0.05291 0.05649 0.07695 0.09458 0.10733 0.11743 0.12633 0.13728 0.14308 0.15409 0.15613 0.15874 0.16446 0.16630 0.17372 0.17679 0.18732 0.19194 0.21669 0.21994 0.22737 0.23797 0.24704 0.25596 0.26730 0.28451 0.28542 0.29762 0.30732 0.31541 0.32420 0.33433 0.34311 0.35373 0.35972 0.37423 0.37768 0.39081 0.41341 0.41941 0.43066 0.43863 0.44250 0.45470 0.45835 0.48239 0.49954 0.50938 0.51882 0.53544 0.55922 0.58516 0.59465 0.60921 0.61597 0.63819 0.65314 0.67367 0.71861 0.75085 0.75628 0.77832 0.79641 0.81867 0.82735 0.84640 0.85454 0.87761 0.89053 0.90141 0.91500 0.93086 0.95068 0.97367 0.97996 1.00636 1.03625 1.04565 1.06262 1.07542 1.10708 1.11548 1.12458 1.13277 1.13733 1.16930 1.19206 1.20428 1.26130 1.35350 1.39462 1.56413 1.67834 1.71707 1.74133 13.31561 22.26410 22.40306 22.50460 22.51427 22.53127 22.58396 22.62966 22.65116 22.68208 22.78102 41.44498 41.52240 41.54229 41.55309 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 I O O O O C C C C C C C C C C H H H H H H H H H H H 0.091240 -0.303093 -0.295230 -0.412609 -0.212072 0.670080 -0.524934 -0.701733 0.223039 -0.545909 0.207432 -0.251161 0.213268 -0.529867 -0.529627 0.260379 0.271304 0.287048 0.272471 0.253562 0.231736 0.230557 0.233568 0.226301 0.255215 0.379034 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I O O O O C C C C C C C C C C 0.091240 -0.303093 -0.295230 -0.033575 -0.212072 0.670080 -0.264555 -0.143381 0.223039 -0.545909 0.207432 0.021310 0.213268 0.185987 0.185457 0.00000 -6.63257342e-01 2.89546251e-01 -5.02533998e-01 2.13451222e+02 -7.45537619e+00 1.40037376e+02 -4.75048618e+00 -8.95140908e+00 8.65033996e+01 -0.0008 -0.0007 -0.0006 0.9199 4.7770 7.7833 30.3324 36.1326 47.5503 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 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 30.0947 36.0650 47.4977 55.8840 93.3843 107.2788 131.7610 149.3151 163.0181 171.6387 195.7779 211.2393 248.1267 276.3267 299.0787 317.4492 373.5303 410.8757 452.6896 489.8521 500.7010 540.4780 587.1309 611.7658 638.6180 663.5474 712.8844 736.5889 759.9585 844.8821 881.1472 897.9585 906.8638 929.2315 948.3411 988.3626 1043.9537 1110.5178 1113.3416 1115.7746 1149.8117 1158.3812 1168.3329 1183.0932 1236.3793 1246.6385 1265.4778 1333.4022 1355.3015 1368.0150 1422.7698 1438.3278 1445.3466 1457.6091 1458.4567 1470.5260 1476.9619 1487.2043 1548.3409 1602.7086 1675.5404 2975.9418 2977.6391 3005.7796 3063.7904 3073.6763 3075.0923 3125.1319 3126.6886 3149.3802 3176.8451 3515.9348 7.6305 11.2663 5.2182 4.1444 4.7901 2.8962 5.1512 1.3638 1.0887 2.5122 3.8975 7.3124 4.9034 6.3750 4.3014 4.3153 4.9637 5.5392 2.9608 3.0002 2.7961 4.5092 5.8487 5.1482 1.4835 6.4587 6.2781 3.2785 5.6034 3.7081 1.5564 4.3252 1.8396 2.1954 8.1000 4.1145 2.5585 2.6238 1.2425 1.3863 1.3772 1.5487 1.5073 1.4005 1.2907 1.5709 4.8709 2.0205 5.4154 4.7068 1.2198 1.2152 1.1702 1.0543 1.1470 2.2998 1.0800 1.0524 8.8686 7.3255 8.5332 1.0306 1.0306 1.0618 1.0979 1.1043 1.1046 1.1030 1.1029 1.0919 1.0925 1.0640 0.0041 0.0086 0.0069 0.0076 0.0246 0.0196 0.0527 0.0179 0.0170 0.0436 0.0880 0.1922 0.1779 0.2868 0.2267 0.2562 0.4080 0.5510 0.3575 0.4242 0.4130 0.7761 1.1879 1.1352 0.3565 1.6755 1.8798 1.0480 1.9067 1.5595 0.7120 2.0548 0.8914 1.1169 4.2921 2.3681 1.6428 1.9065 0.9074 1.0168 1.0727 1.2244 1.2122 1.1550 1.1625 1.4384 4.5958 2.1165 5.8607 5.1899 1.4548 1.4811 1.4404 1.3197 1.4375 2.9301 1.3881 1.3714 12.5268 11.0866 14.1147 5.3777 5.3840 5.6519 6.0719 6.1471 6.1542 6.3468 6.3528 6.3812 6.4960 7.7498 0.2964 0.8966 0.3271 3.2880 2.7846 5.9608 3.1042 0.4228 0.0640 0.6734 5.7220 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