Gaussian 09 GINC-KIMIK2065 CBGUSER 000033270 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.12599999999992 0 1 AuxInfo=1/0/N:12,16,14,11,8,13,9,7,10,5,6,15,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:30OOOO1C3C3C3C3C3C3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s6;s2s9;s8s10;s7;s7;s1;s3s4s13;s2;s8;s9;s11;s12;s12;s12;s13;s14;s14;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28244.inp" -scrdir="/scratch/" chk=000033270.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033270 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 0 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 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 (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 1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 14 16 16 16 6 14 10 16 15 30 15 6 7 8 9 12 13 11 17 10 18 11 19 20 21 22 15 23 24 25 26 27 28 29 1.3637 1.4255 1.3612 1.4268 1.3548 0.981 1.2182 1.3949 1.4567 1.3949 1.3949 1.5109 1.3542 1.3947 1.0876 1.395 1.0872 1.3949 1.0846 1.095 1.0965 1.0951 1.4817 1.0878 1.0941 1.0942 1.0933 1.0949 1.0952 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 15 6 6 7 1 1 5 5 5 12 5 5 11 6 6 10 2 2 9 8 8 10 7 7 7 20 20 21 7 7 15 1 1 1 24 24 25 3 3 4 2 2 2 27 27 28 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 16 30 7 8 8 5 9 9 12 13 13 11 17 17 10 18 18 9 11 11 10 19 19 20 21 22 21 22 22 15 23 23 24 25 26 25 26 26 4 13 13 27 28 29 28 29 29 116.9813 117.0671 111.9636 121.0562 120.0028 118.9409 121.2001 118.8039 119.996 115.0275 124.5706 120.4019 120.0007 120.9073 119.092 119.9955 120.0964 119.9081 120.0077 119.9916 120.0008 120.0043 116.1598 123.8359 111.8761 111.4571 110.4502 105.9866 109.3935 107.4868 124.9069 119.3803 115.6963 112.3416 109.299 108.3352 109.3641 108.7657 108.6626 124.4025 108.3392 127.2581 107.1614 111.5608 111.555 106.9628 106.9665 112.2783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 6 6 6 16 16 10 10 10 30 30 7 7 8 8 6 6 8 8 6 6 7 7 1 1 5 5 5 5 5 13 13 13 5 5 12 12 5 5 17 17 6 6 18 18 2 2 9 9 7 7 23 23 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 6 6 14 14 14 10 10 16 16 16 15 15 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 11 11 11 11 10 10 10 10 11 11 11 11 15 15 15 15 5 9 24 25 26 9 11 27 28 29 4 13 1 9 1 9 12 13 12 13 11 17 11 17 10 18 10 18 20 21 22 20 21 22 15 23 15 23 10 19 10 19 2 11 2 11 8 19 8 19 3 4 3 4 -89.9909 90.0153 36.0485 -85.5348 156.2212 -179.9952 -0.0012 179.9956 63.23 -63.2374 -0.0618 -179.9009 -0.008 179.9856 -179.9706 0.0231 -89.9562 90.0286 90.0068 -90.0085 -0.0243 179.9494 -179.9876 -0.0139 179.9843 0.026 -0.0095 -179.9678 136.759 18.2892 -101.1267 -43.2264 -161.6963 78.8879 -179.9963 -1.5413 -0.0123 178.4426 0.012 -179.9984 -179.9623 0.0274 179.9912 -0.0028 -0.0505 179.9555 -179.9924 0.0188 0.0016 -179.9872 149.4948 -30.3384 -29.0111 151.1557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6967 LenP2D= 23150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.11D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00577 0.00750 0.01081 0.01340 0.01601 0.01678 0.01963 0.02077 0.02152 0.02157 0.02160 0.02171 0.02176 0.02201 0.02254 0.02292 0.02559 0.02668 0.03160 0.05885 0.06552 0.07228 0.10093 0.10125 0.10716 0.10743 0.14888 0.15553 0.15896 0.15977 0.15996 0.16001 0.16004 0.16015 0.16043 0.16072 0.16116 0.16136 0.16200 0.16500 0.20469 0.22439 0.22576 0.23405 0.24455 0.24803 0.24877 0.24984 0.25311 0.25754 0.28465 0.30623 0.31463 0.32719 0.34050 0.34147 0.34212 0.34226 0.34270 0.34360 0.34382 0.34458 0.34660 0.34776 0.35101 0.35135 0.35145 0.35686 0.39426 0.40359 0.41741 0.42293 0.44473 0.46028 0.46675 0.47130 0.50015 0.51202 0.52629 0.53451 0.54199 0.56467 0.94701 RFO step: Lambda=-6.56657468D-08. 1 2 3 0.00124964 0.00000167 0.00000000 0.00000154 0.00000004 0.00000004 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 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 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 2.67827 2.79157 2.64412 2.77144 2.67659 1.88078 2.38190 2.71009 2.82335 2.68520 2.65393 2.86600 2.60613 2.66416 2.07019 2.67536 2.06526 2.67872 2.06598 2.07743 2.08323 2.09528 2.77589 2.06948 2.09046 2.09147 2.07945 2.07786 2.09211 2.09205 2.01341 2.05297 1.88719 2.15993 2.03628 2.08547 2.13787 2.02642 2.11886 2.04925 2.06695 2.16425 2.14331 2.06326 2.07541 2.09940 2.08817 2.09555 2.01191 2.17896 2.09227 2.07566 2.08621 2.12112 1.95499 1.93400 1.89526 1.94054 1.87618 1.85879 2.20285 2.08647 1.99361 1.94954 1.92369 1.83971 1.91197 1.91753 1.92039 2.09919 1.91457 2.26941 1.83344 1.94197 1.94178 1.91550 1.91498 1.91465 -1.15106 2.00094 1.06111 -1.06868 -3.14027 -3.12161 0.00969 3.13015 1.05855 -1.08216 -0.00328 -3.13927 -0.07938 3.05126 3.12160 -0.03094 -0.82971 2.38809 2.25091 -0.81448 0.03005 3.11847 -3.05482 0.03360 3.13845 -0.01515 0.00715 3.13673 2.89086 0.71277 -1.32301 -0.33158 -2.50967 1.73773 3.07960 -0.08807 0.01962 3.13514 -0.00500 3.11603 -3.09307 0.02796 -3.13203 0.01931 0.02163 -3.11022 3.13198 0.01138 -0.02035 -3.14096 3.13509 -0.00018 0.01838 -3.11690 0.00009 -0.00004 -0.00004 -0.00001 0.00002 0.00001 0.00009 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00004 -0.00002 0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00012 -0.00010 -0.00008 -0.00003 0.00004 0.00000 0.00011 0.00002 -0.00015 0.00002 -0.00005 0.00003 0.00006 -0.00008 0.00002 0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00008 0.00006 -0.00014 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00005 -0.00015 -0.00001 -0.00009 0.00009 0.00001 -0.00008 0.00006 0.00016 -0.00009 -0.00008 0.00004 -0.00006 0.00002 0.00000 -0.00014 0.00014 0.00006 0.00000 -0.00006 0.00003 0.00007 -0.00010 -0.00002 0.00007 -0.00004 0.00039 -0.00053 0.00010 -0.00006 0.00008 -0.00002 0.00001 0.00007 0.00003 -0.00005 -0.00006 0.00000 -0.00007 0.00006 0.00001 0.00002 0.00002 0.00000 0.00002 0.00003 -0.00009 0.00018 0.00043 0.00023 0.00024 0.00018 -0.00005 -0.00014 0.00000 -0.00006 0.00004 -0.00022 -0.00014 0.00006 -0.00020 0.00018 -0.00009 0.00036 0.00047 0.00024 0.00035 0.00006 -0.00001 0.00017 0.00010 -0.00020 -0.00018 0.00005 0.00007 -0.00215 -0.00271 -0.00284 -0.00226 -0.00282 -0.00296 -0.00014 -0.00020 -0.00004 -0.00010 0.00000 -0.00008 0.00007 -0.00001 -0.00008 0.00001 -0.00009 0.00000 0.00006 0.00014 -0.00004 0.00004 -0.00149 -0.00140 -0.00143 -0.00135 0.00004 -0.00003 -0.00003 0.00000 0.00002 0.00001 0.00002 -0.00005 0.00007 0.00004 0.00005 0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00024 -0.00002 0.00004 0.00010 -0.00003 -0.00009 0.00016 -0.00019 0.00003 -0.00019 0.00009 0.00010 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00006 0.00003 0.00004 -0.00013 -0.00005 0.00006 0.00004 -0.00010 0.00006 0.00011 -0.00002 -0.00009 0.00001 0.00000 -0.00002 -0.00008 0.00008 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00114 0.00089 0.00014 0.00006 0.00015 0.00007 0.00007 0.00005 0.00008 0.00004 0.00008 -0.00002 -0.00072 -0.00046 -0.00034 -0.00007 0.00024 0.00019 -0.00015 -0.00020 0.00002 0.00006 0.00038 0.00041 0.00029 0.00014 0.00004 -0.00011 -0.00091 -0.00080 -0.00091 -0.00086 -0.00075 -0.00086 -0.00009 -0.00019 -0.00013 -0.00023 0.00006 0.00010 0.00003 0.00007 0.00006 0.00006 0.00021 0.00021 -0.00011 -0.00015 -0.00010 -0.00015 -0.00032 -0.00043 -0.00022 -0.00033 0.00015 -0.00013 -0.00011 -0.00003 0.00006 0.00002 0.00013 -0.00003 -0.00008 0.00006 0.00000 0.00003 0.00010 -0.00007 0.00000 -0.00002 -0.00001 0.00004 0.00001 0.00001 -0.00007 0.00005 -0.00012 -0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00021 0.00002 -0.00011 0.00009 -0.00011 0.00000 0.00017 -0.00026 0.00009 -0.00003 0.00000 0.00002 0.00006 -0.00004 -0.00001 -0.00002 -0.00013 0.00015 0.00005 -0.00002 -0.00004 0.00002 0.00006 -0.00008 0.00004 0.00010 0.00000 0.00026 -0.00058 0.00016 -0.00002 -0.00002 0.00004 0.00013 0.00005 -0.00006 -0.00004 -0.00005 -0.00002 -0.00014 0.00014 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00006 0.00132 0.00132 0.00036 0.00029 0.00033 0.00002 -0.00007 0.00005 0.00002 0.00009 -0.00014 -0.00016 -0.00066 -0.00066 -0.00017 -0.00017 0.00060 0.00065 0.00009 0.00014 0.00009 0.00005 0.00056 0.00052 0.00009 -0.00004 0.00009 -0.00004 -0.00306 -0.00351 -0.00376 -0.00312 -0.00357 -0.00382 -0.00023 -0.00039 -0.00017 -0.00033 0.00006 0.00002 0.00010 0.00006 -0.00001 0.00007 0.00012 0.00021 -0.00005 -0.00001 -0.00015 -0.00010 -0.00181 -0.00184 -0.00166 -0.00168 2.67842 2.79145 2.64402 2.77141 2.67665 1.88080 2.38204 2.71006 2.82328 2.68526 2.65393 2.86603 2.60622 2.66409 2.07020 2.67534 2.06525 2.67876 2.06598 2.07744 2.08316 2.09534 2.77577 2.06946 2.09042 2.09147 2.07945 2.07785 2.09212 2.09206 2.01361 2.05299 1.88708 2.16002 2.03617 2.08547 2.13804 2.02615 2.11895 2.04922 2.06695 2.16427 2.14337 2.06322 2.07540 2.09938 2.08804 2.09570 2.01196 2.17895 2.09223 2.07568 2.08627 2.12104 1.95503 1.93409 1.89526 1.94081 1.87559 1.85895 2.20283 2.08645 1.99364 1.94967 1.92373 1.83965 1.91192 1.91748 1.92037 2.09904 1.91471 2.26941 1.83343 1.94198 1.94178 1.91552 1.91501 1.91459 -1.14974 2.00226 1.06147 -1.06839 -3.13994 -3.12158 0.00962 3.13020 1.05857 -1.08207 -0.00342 -3.13943 -0.08004 3.05060 3.12144 -0.03111 -0.82911 2.38874 2.25099 -0.81434 0.03013 3.11852 -3.05426 0.03412 3.13855 -0.01519 0.00724 3.13668 2.88780 0.70926 -1.32677 -0.33470 -2.51324 1.73392 3.07937 -0.08846 0.01945 3.13481 -0.00493 3.11605 -3.09296 0.02802 -3.13205 0.01938 0.02175 -3.11001 3.13193 0.01137 -0.02050 -3.14106 3.13328 -0.00202 0.01672 -3.11858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000017 0.006172 0.001250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.054029e-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 1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 14 16 16 16 6 14 10 16 15 30 15 6 7 8 9 12 13 11 17 10 18 11 19 20 21 22 15 23 24 25 26 27 28 29 1.4173 1.4772 1.3992 1.4666 1.4164 0.9953 1.2604 1.4341 1.4941 1.4209 1.4044 1.5166 1.3791 1.4098 1.0955 1.4157 1.0929 1.4175 1.0933 1.0993 1.1024 1.1088 1.4689 1.0951 1.1062 1.1068 1.1004 1.0996 1.1071 1.1071 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 15 6 6 7 1 1 5 5 5 12 5 5 11 6 6 10 2 2 9 8 8 10 7 7 7 20 20 21 7 7 15 1 1 1 24 24 25 3 3 4 2 2 2 27 27 28 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 16 30 7 8 8 5 9 9 12 13 13 11 17 17 10 18 18 9 11 11 10 19 19 20 21 22 21 22 22 15 23 23 24 25 26 25 26 26 4 13 13 27 28 29 28 29 29 115.3598 117.6264 108.1281 123.7549 116.6703 119.4885 122.4907 116.1051 121.4015 117.4133 118.4277 124.0022 122.8028 118.2164 118.9123 120.2869 119.6433 120.0662 115.2738 124.8454 119.8782 118.9268 119.5309 121.5315 112.0126 110.8098 108.5901 111.1849 107.4969 106.5006 126.2139 119.5459 114.2252 111.7006 110.2191 105.4075 109.5476 109.8666 110.0304 120.2746 109.6967 130.0277 105.0484 111.2665 111.2557 109.7502 109.7202 109.7014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 6 6 6 16 16 10 10 10 30 30 7 7 8 8 6 6 8 8 6 6 7 7 1 1 5 5 5 5 5 13 13 13 5 5 12 12 5 5 17 17 6 6 18 18 2 2 9 9 7 7 23 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 6 6 14 14 14 10 10 16 16 16 15 15 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 11 11 11 11 10 10 10 10 11 11 11 11 15 15 15 5 9 24 25 26 9 11 27 28 29 4 13 1 9 1 9 12 13 12 13 11 17 11 17 10 18 10 18 20 21 22 20 21 22 15 23 15 23 10 19 10 19 2 11 2 11 8 19 8 19 3 4 3 -65.9509 114.6456 60.7969 -61.231 -179.9242 -178.8548 0.555 179.3443 60.6504 -62.0031 -0.188 -179.8671 -4.5482 174.8242 178.8548 -1.7728 -47.539 136.8272 128.9675 -46.6664 1.7215 178.6751 -175.0283 1.9253 179.8201 -0.8683 0.4096 179.7212 165.634 40.8385 -75.8029 -18.9982 -143.7937 99.5649 176.4483 -5.0458 1.1243 179.6302 -0.2863 178.5356 -177.2197 1.6023 -179.4523 1.1064 1.2391 -178.2023 179.4495 0.6521 -1.1661 -179.9635 179.6275 -0.0106 1.0528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:12,16,14,11,8,13,9,7,10,5,6,15,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:30OOOO1C3C3C3C3C3C3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s6;s2s9;s8s10;s7;s7;s1;s3s4s13;s2;s8;s9;s11;s12;s12;s12;s13;s14;s14;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.761626 0.000000 5.078504 8.604224 0.000000 5.385550 8.614270 2.276945 0.000000 2.403433 4.150869 4.737777 4.485600 0.000000 1.363722 3.658810 5.364129 5.444311 1.394939 0.000000 2.854055 5.607432 3.542020 3.046270 1.456749 2.482858 0.000000 3.670403 3.658468 5.617633 5.184368 1.394897 2.416103 2.456516 0.000000 2.374575 2.387058 6.649112 6.776237 2.416035 1.394915 3.757571 2.789819 0.000000 3.651598 1.361171 7.302034 7.257611 2.789699 2.416074 4.246284 2.415895 1.394991 0.000000 4.153321 2.386749 6.855088 6.569031 2.415884 2.789798 3.740059 1.394717 2.416090 1.394859 0.000000 3.520571 6.394631 4.187188 2.921436 2.503419 3.350672 1.510873 3.323062 4.578633 5.073405 4.558317 0.000000 3.514345 6.472665 2.300925 2.421818 2.488876 3.368111 1.354152 3.338348 4.630642 5.137255 4.608871 2.487413 0.000000 1.425530 5.476620 4.648969 5.556637 3.241432 2.378209 3.463922 4.473005 3.210132 4.450330 4.965479 4.397719 3.592833 0.000000 4.627144 7.937447 1.354789 1.218212 3.873429 4.720751 2.515095 4.685512 6.042946 6.592876 6.015280 2.967971 1.481740 4.588443 0.000000 6.012615 1.426755 9.396326 9.270286 4.965242 4.793304 6.378801 4.102829 3.671030 2.378196 2.708362 7.137090 7.218149 6.731799 8.663870 0.000000 4.563329 4.529388 5.569574 4.882325 2.165009 3.407797 2.680357 1.087640 3.877361 3.395358 2.145534 3.390264 3.384624 5.301825 4.543824 4.715427 0.000000 2.609589 2.628472 7.306089 7.587533 3.401973 2.156108 4.636204 3.877030 1.087212 2.154174 3.400730 5.390233 5.448351 3.278964 6.813640 4.045995 4.964556 0.000000 5.236375 2.693582 7.589570 7.198185 3.371313 3.872655 4.567031 2.110795 3.423144 2.192440 1.084609 5.313810 5.368305 6.018984 6.717455 2.408209 2.401830 4.330753 0.000000 3.752602 7.272368 3.847612 2.575601 3.340053 3.958003 2.171302 4.332390 5.271708 5.950175 5.558147 1.094978 2.729230 4.457041 2.751737 8.110135 4.428168 5.961117 6.363552 0.000000 3.329274 5.950729 5.173569 3.994056 2.572522 3.129149 2.167276 3.349537 4.191526 4.708608 4.358400 1.096500 3.378536 4.478094 4.018517 6.737533 3.612011 4.925949 5.141164 1.750037 0.000000 4.542829 6.849655 4.533869 2.831091 3.101078 4.180118 2.153604 3.520687 5.301894 5.557729 4.799007 1.095053 2.933422 5.403631 3.196871 7.403342 3.252657 6.201405 5.368918 1.787294 1.767217 0.000000 3.658821 6.259078 2.464296 3.287424 2.726220 3.440210 2.112458 3.435173 4.539151 4.997002 4.535179 3.478744 1.087822 3.423578 2.185572 6.989291 3.561159 5.316293 5.268380 3.773989 4.259984 3.925675 0.000000 2.101157 5.556165 3.964318 5.095033 3.035323 2.562148 3.146818 4.152391 3.455938 4.468956 4.756077 4.350160 2.955316 1.094076 4.006259 6.678457 4.860335 3.755917 5.741296 4.485498 4.653950 5.240721 2.529358 0.000000 2.064114 5.286313 5.613764 6.634289 3.946882 2.852437 4.427111 5.027623 3.223798 4.482375 5.247182 5.388113 4.587328 1.094241 5.635203 6.604719 5.948372 2.969709 6.277637 5.502768 5.358184 6.387673 4.277572 1.785572 0.000000 2.051346 6.512063 4.440534 5.434970 3.983319 3.250490 3.862669 5.309216 4.193448 5.468609 5.933455 4.566142 3.849893 1.093310 4.526457 7.781592 6.056150 4.205328 6.993436 4.357219 4.702360 5.609449 3.826432 1.778185 1.777171 0.000000 6.799646 2.038691 10.395933 10.334649 5.977325 5.664946 7.410533 5.182460 4.425289 3.273021 3.788300 8.157681 8.245681 7.473939 9.703522 1.094885 5.810188 4.576769 3.485712 9.109045 7.704782 8.455538 7.981118 7.482950 7.217869 8.524907 0.000000 6.274675 2.093719 9.137262 9.123238 5.012867 5.013612 6.362155 4.031569 4.033173 2.718501 2.717522 7.274285 7.035529 6.835871 8.470232 1.095232 4.510008 4.524850 2.227367 8.260716 7.033704 7.481415 6.687572 6.609386 6.739675 7.910506 1.760118 0.000000 6.274660 2.093689 9.571797 9.181177 5.013089 5.013699 6.362304 4.031696 4.033186 2.718493 2.717588 6.923623 7.318258 7.165891 8.708294 1.095284 4.509904 4.524533 2.227265 7.940781 6.456120 7.073529 7.234413 7.141714 7.165828 8.169682 1.760202 1.818989 0.000000 5.928178 9.565863 0.981038 2.411893 5.638308 6.280763 4.363292 6.504107 7.590560 8.253912 7.776198 4.788904 3.186280 5.494507 1.947333 10.347579 6.384219 8.235585 8.487864 4.302924 5.798494 5.038444 3.427778 4.869938 6.458467 5.160010 11.356216 10.086627 10.491997 0.000000 1.0944970 0.2594947 0.2332471 -9.96566 -9.96047 -9.95085 -9.93849 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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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13214 0.85961 0.92924 0.88871 1.26284 1.10154 1.12832 0.38198 0.23938 0.34960 1.13221 0.85947 0.93910 0.88022 1.02850 1.15018 1.29607 0.19270 0.30618 0.45317 1.13230 0.85942 0.95230 0.86972 1.05258 1.21663 1.20830 0.24174 0.44508 0.42659 1.13246 0.85922 0.97363 0.83972 1.25720 1.06605 1.08222 0.37495 0.32723 0.30803 1.17422 0.81379 0.75089 0.41511 0.91460 0.92153 0.82757 -0.10736 -0.12236 0.23122 1.17435 0.81384 0.76774 0.30622 0.91041 0.84133 0.82007 -0.04447 -0.01098 0.18663 1.17445 0.81380 0.76314 0.41501 0.92661 0.71533 0.91840 -0.06535 0.18663 -0.11896 1.17435 0.81392 0.75081 0.55090 0.92442 0.93361 0.77213 0.09307 0.15264 0.22808 1.17426 0.81400 0.74544 0.54459 0.91971 0.93186 0.81470 0.13512 0.18910 0.24692 1.17438 0.81398 0.77857 0.26063 0.78021 0.96629 0.82453 -0.03681 -0.12356 0.17320 1.17425 0.81408 0.74535 0.52222 0.92992 0.92080 0.81865 0.06862 0.12705 0.28104 1.17417 0.81424 0.72694 0.72016 0.94364 0.93326 0.86891 0.20669 0.22453 0.16320 1.17432 0.81403 0.74977 0.52350 0.87768 0.82253 0.94181 0.07488 0.25986 0.16964 1.17431 0.81430 0.74918 0.66953 0.94468 0.89594 0.81986 0.18445 0.14331 0.12968 1.17454 0.81393 0.80776 0.20132 0.92740 0.77780 0.78091 0.15525 0.11710 0.11072 1.17427 0.81430 0.74883 0.67905 0.90855 0.80005 0.95951 0.19753 0.10654 0.17550 0.51879 0.22873 0.51117 0.21606 0.51969 0.22751 0.51020 0.24624 0.51303 0.25187 0.50774 0.24706 0.51435 0.23148 0.51883 0.25666 0.51945 0.26186 0.51725 0.24487 0.51637 0.23203 0.51671 0.26017 0.51656 0.25903 0.47976 0.14369 1.6815 0.5079 2.2388 2.8456 -82.8840 -88.3920 -95.5029 15.4324 -2.1721 -0.8422 6.0423 0.5343 -6.5766 15.4324 -2.1721 -0.8422 7.7196 -9.7244 -3.5122 18.5469 4.8497 47.4823 -5.8799 5.3088 10.1987 -0.6070 -3752.5665 -911.7317 -423.5958 342.1884 -174.4886 -10.1312 -4.6272 -9.7667 9.9308 -916.2320 -805.7667 -247.6155 61.2276 -3.9710 -14.5774 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 0 208.12599999999992 AuxInfo=1/0/N:12,16,14,11,8,13,9,7,10,5,6,15,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:30OOOO1C3C3C3C3C3C3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s6;s2s9;s8s10;s7;s7;s1;s3s4s13;s2;s8;s9;s11;s12;s12;s12;s13;s14;s14;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.768242 0.000000 6.402051 8.680374 0.000000 5.635648 8.817901 2.322709 0.000000 2.499796 4.261225 4.798051 4.573660 0.000000 1.417277 3.680533 6.018371 5.606678 1.434118 0.000000 3.027492 5.751973 3.688834 3.097897 1.494055 2.582632 0.000000 3.755505 3.752138 5.066641 5.296256 1.420947 2.430051 2.518205 0.000000 2.394296 2.377728 7.167888 6.942787 2.475443 1.404398 3.862890 2.804813 0.000000 3.707392 1.399209 7.337062 7.418857 2.865633 2.445841 4.356259 2.435196 1.415740 0.000000 4.245440 2.496724 6.391855 6.702356 2.485399 2.830314 3.833211 1.409814 2.452166 1.417516 0.000000 3.088513 6.544824 4.478347 3.023639 2.572707 3.162596 1.516621 3.714732 4.482519 5.208881 4.902881 0.000000 4.192036 6.556902 2.359329 2.475511 2.468984 3.699897 1.379103 3.010748 4.884728 5.171610 4.393356 2.557614 0.000000 1.477238 5.738261 5.985619 5.377166 3.143784 2.446290 3.285934 4.429616 3.448813 4.670907 5.074015 3.496351 4.091282 0.000000 5.300333 8.017131 1.416390 1.260448 3.871728 5.036637 2.540358 4.418190 6.293055 6.628156 5.815917 3.096020 1.468939 5.021633 0.000000 6.106584 1.466580 9.207395 9.580018 5.171379 4.896019 6.623847 4.300719 3.722361 2.451885 2.892413 7.535616 7.256439 7.032732 8.694848 0.000000 4.653528 4.650231 4.477170 4.947169 2.165914 3.423096 2.695536 1.095500 3.899867 3.424422 2.163582 3.942410 2.760985 5.197612 4.002447 4.955737 0.000000 2.588832 2.580617 8.096000 7.762594 3.460295 2.164487 4.743364 3.897557 1.092887 2.179234 3.443119 5.177919 5.815969 3.613336 7.184310 4.043666 4.992711 0.000000 5.338690 2.797132 6.831794 7.357845 3.463090 3.923343 4.684831 2.168458 3.453049 2.196702 1.093269 5.795435 5.058392 6.137305 6.413976 2.599617 2.478475 4.361408 0.000000 3.872579 7.596254 4.125773 2.261284 3.501852 4.128363 2.181396 4.613359 5.493886 6.244510 5.880933 1.099330 2.726126 3.946016 2.717885 8.578326 4.693107 6.156152 6.741327 0.000000 2.311862 6.277003 5.403513 3.962537 2.737310 2.781615 2.168726 4.043846 4.060667 5.027106 5.029058 1.102397 3.383785 2.879651 4.046574 7.419485 4.527209 4.561747 6.020253 1.816512 0.000000 3.753743 6.609148 4.956832 3.454535 2.953468 3.618990 2.145156 3.811059 4.768114 5.322652 4.928488 1.108776 3.128492 4.441144 3.607070 7.496709 3.930018 5.499399 5.719913 1.780689 1.771722 0.000000 4.606184 6.280896 2.419055 3.362048 2.656884 3.899609 2.142598 2.792399 4.883094 4.956581 4.057994 3.541451 1.095123 4.444437 2.162690 6.842075 2.432971 5.854542 4.593041 3.806819 4.261069 4.067286 0.000000 2.148126 6.230879 4.932383 4.369961 2.922515 2.761998 2.633110 4.217748 3.983281 5.022402 5.120347 2.969580 3.197922 1.106224 3.993661 7.408984 4.788566 4.390817 6.134717 3.232348 2.667775 4.023300 3.618661 0.000000 2.130082 5.464803 6.375294 6.125139 3.526816 2.742891 3.939299 4.598305 3.402850 4.535831 5.040297 4.440819 4.574161 1.106757 5.598739 6.732027 5.414599 3.463608 6.053491 4.922745 3.907866 5.361995 4.676327 1.807743 0.000000 2.063216 6.567379 6.676223 5.801113 4.109826 3.336339 4.085129 5.447816 4.263499 5.580609 6.081820 3.939058 4.912470 1.100395 5.652065 7.924684 6.207877 4.226767 7.160178 4.225420 3.153774 4.878873 5.384795 1.806085 1.808332 0.000000 6.813828 2.048719 10.273712 10.619395 6.148196 5.713841 7.621938 5.364817 4.425958 3.325827 3.963710 8.474251 8.300316 7.747138 9.748898 1.099556 6.051242 4.507750 3.693623 9.530511 8.271453 8.438853 7.892344 8.225912 7.382189 8.575314 0.000000 6.386724 2.134089 8.836948 9.471799 5.221406 5.120476 6.627347 4.224458 4.083532 2.771736 2.873970 7.715676 7.063911 7.127981 8.484641 1.107097 4.756169 4.526277 2.394852 8.702036 7.699536 7.760123 6.497487 7.400780 6.731831 8.092754 1.804826 0.000000 6.405173 2.133931 9.171234 9.467325 5.226678 5.135946 6.601774 4.233580 4.100830 2.781100 2.885280 7.439275 7.243080 7.447407 8.630656 1.107066 4.747634 4.552618 2.393875 8.491018 7.409611 7.242527 6.891841 7.743818 7.292577 8.341759 1.804468 1.810420 0.000000 7.162045 9.646998 0.995267 2.365817 5.685524 6.882413 4.467518 6.007103 8.080010 8.292848 7.350854 5.030714 3.218243 6.691871 1.968234 10.181963 5.394194 8.989230 7.783958 4.491955 5.973777 5.470628 3.404545 5.607515 7.138103 7.281942 11.251987 9.821690 10.118052 0.000000 0.9405655 0.2579979 0.2184599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 182 182 182 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6919 LenP2D= 22935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.64D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -765.240533474708 -765.264932058225 -0.024398583517 -765.437467990139 -0.172535931914 -764.822871007181 0.614596982958 -765.487677836134 -0.664806828953 -765.545450711705 -0.057772875571 -765.547679095472 -0.002228383766 -765.547794156114 -0.000115060642 -765.547831542817 -0.000037386703 -765.547834003444 -0.000002460627 -765.547952505619 -0.000118502175 -765.547952729199 -0.000000223580 -765.547952732504 -0.000000003305 -765.547952911425 -0.000000178921 -765.547952926150 -0.000000014725 -765.547952926640 -0.000000000491 -765.547952926717 -0.000000000077 -765.547952926702 0.000000000015 -765.547952927 18 7.631246984010e+02 -3.944309423774e+03 1.338440376036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.61553205e-01 1.99826359e-01 8.80811533e-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 27 28 29 30 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016236092 -0.010068591 -0.030429575 0.021859483 -0.027701684 -0.002516341 -0.012768932 -0.022726456 0.027865370 -0.032644368 0.031034289 -0.036455706 -0.009160997 0.008629948 0.011630771 0.023880634 0.008307923 0.006893997 -0.025058935 0.003628804 -0.019794393 0.004563942 0.002730329 0.000176044 0.009833370 -0.012290314 -0.001569836 -0.007598112 0.012143988 0.000324805 -0.010222504 0.020209663 0.002099452 0.004891560 -0.005186327 -0.009725858 0.002263216 -0.000542771 0.010488316 -0.005489228 -0.013467334 0.011824175 0.051951957 -0.011111132 0.012116324 0.019554265 0.004378988 0.003448818 -0.004435442 0.003039836 0.000398290 0.002132636 -0.004257444 -0.000769278 0.006411049 0.001529059 0.001236297 -0.007634656 0.002351032 0.000106374 0.006037013 -0.000441290 -0.000912669 -0.004857667 0.005492312 -0.001173208 0.000118336 -0.002549729 0.005607805 -0.002642862 0.004694906 0.005953661 0.005548122 -0.006570351 0.006114260 -0.004230498 -0.002326329 -0.003347313 0.003803116 -0.005309709 -0.000541573 -0.004431304 0.006573568 0.004752683 -0.003369614 0.008046958 -0.002875664 -0.012067488 0.001757854 -0.000926026 0.051951957 0.013008613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -765.578781403156 -765.578818494171 -0.000037091015 -765.578817904245 0.000000589926 -765.578946513024 -0.000128608780 -765.578946033946 0.000000479078 -765.578946756330 -0.000000722384 -765.578946763287 -0.000000006957 -765.578946789618 -0.000000026330 -765.578946790170 -0.000000000553 -765.578946790278 -0.000000000107 -765.578946790289 -0.000000000011 -765.578946790 11 7.619486497371e+02 -3.899968733908e+03 1.316966835201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.803878 -18.798519 -18.783992 -18.754607 -10.028551 -9.978072 -9.971731 -9.959672 -9.946811 -9.944694 -9.924358 -9.921735 -9.916232 -9.912768 -9.909914 -9.882559 -1.001602 -0.979863 -0.959019 -0.920775 -0.791762 -0.749084 -0.694928 -0.690213 -0.656863 -0.639822 -0.629574 -0.580354 -0.563141 -0.537090 -0.498715 -0.482933 -0.454566 -0.443070 -0.440689 -0.424253 -0.422112 -0.407880 -0.402019 -0.398517 -0.392507 -0.384756 -0.381896 -0.370020 -0.360399 -0.349101 -0.345848 -0.336192 -0.325823 -0.321797 -0.303804 -0.291018 -0.283691 -0.264915 -0.248296 -0.235234 -0.222077 -0.215070 -0.199420 -0.092701 -0.046804 -0.028932 0.030373 0.032713 0.044867 0.050363 0.081267 0.087915 0.092991 0.104065 0.118327 0.132557 0.137628 0.143790 0.150629 0.151873 0.159861 0.161447 0.162706 0.167419 0.176420 0.182609 0.188812 0.200285 0.201983 0.213170 0.220926 0.222882 0.227564 0.235969 0.253868 0.274139 0.276336 0.280964 0.286155 0.291638 0.295740 0.301062 0.313673 0.318203 0.336956 0.343230 0.361258 0.367728 0.373190 0.375726 0.391022 0.398093 0.403596 0.405593 0.412635 0.431598 0.439207 0.442491 0.450352 0.462261 0.463123 0.473229 0.500639 0.521690 0.534468 0.548104 0.568466 0.592945 0.600341 0.606198 0.607945 0.621374 0.650797 0.652395 0.677892 0.722540 0.744694 0.760384 0.773929 0.782400 0.792629 0.799653 0.827971 0.850745 0.857585 0.884742 0.891716 0.908923 0.923412 0.937788 0.957977 0.982989 0.993290 1.010728 1.011016 1.039328 1.055894 1.071401 1.082976 1.094027 1.106592 1.125955 1.147683 1.151501 1.177298 1.198434 1.242175 1.252797 1.305649 1.326084 1.353359 1.455330 1.574041 1.719021 1.726531 1.781541 22.262732 22.430352 22.502500 22.515097 22.520717 22.570188 22.571924 22.640362 22.673607 22.701498 22.729112 22.779405 41.462871 41.539160 41.546950 41.561994 29.116404 29.116424 29.117352 29.117360 15.957833 15.956888 15.956008 15.958283 15.958572 15.956266 15.953524 15.954510 15.954286 15.953723 15.952783 15.954625 2.499471 2.541608 2.510072 2.850268 1.575081 1.575670 1.639569 1.734855 1.609711 1.557686 1.634751 1.701995 1.511631 1.748604 1.454414 1.772084 1.339142 1.490005 1.466219 1.550033 1.305019 1.242123 1.501119 1.916443 1.265060 1.481705 1.261414 1.456610 1.138506 1.185823 1.526199 1.784235 1.317880 1.781296 1.754388 2.025040 1.659194 2.361675 1.649056 1.665545 2.378285 1.932877 1.687124 1.809239 1.468402 1.820810 1.935024 1.998863 1.883051 1.576054 1.202908 1.561414 1.454949 1.361366 1.343263 1.363807 1.479191 1.567815 1.999677 1.320512 1.186632 1.478900 1.376541 1.301124 1.817031 1.517872 1.336417 1.615745 1.498439 1.245066 1.658142 1.140047 1.300399 1.245256 1.433728 1.558645 1.591659 2.011265 1.471249 1.775352 2.069326 1.851699 1.575120 1.348183 1.660670 1.597944 1.837828 1.614497 2.418616 1.636355 1.768929 1.858306 1.777292 2.002460 2.002060 2.046462 1.783912 2.021791 2.175451 1.731934 2.448751 1.778653 2.092870 1.855071 2.189189 2.070265 2.675539 2.671225 2.196139 3.084801 2.593943 2.652652 2.175898 2.114787 2.111522 2.529392 2.398397 2.537870 2.746475 2.894053 2.619676 2.600141 2.702365 2.777318 2.886723 2.783741 2.876622 2.999403 2.658552 2.830767 2.959379 2.897640 2.897627 2.782420 2.948257 2.565114 2.659638 2.794350 2.757443 2.794849 2.807772 2.756437 2.651918 2.927179 2.753933 2.720076 2.737165 2.714102 2.729066 2.752549 2.844508 2.972481 4.839544 5.265090 5.291081 5.401390 57.409815 57.405571 57.391207 57.396600 57.399547 57.398694 57.405847 57.390785 57.402409 57.398897 57.397279 57.382402 105.854903 105.842245 105.842209 105.841278 7.619486497371D+02 PT3509.600S Tue May 2 20:15:06 2017 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 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.273350 -0.237802 -0.404660 -0.220717 0.180793 0.234853 0.270941 -0.393953 -0.515683 0.388588 -0.401980 -0.775726 -0.408030 -0.525240 0.133263 -0.564141 0.252482 0.272770 0.252798 0.243557 0.235103 0.245199 0.254172 0.224504 0.218688 0.237880 0.251593 0.223128 0.224413 0.376555 0.00000 -9.97807 -9.97173 -9.95967 -9.94681 -9.94469 -9.92436 -9.92174 -9.91623 -9.91277 -9.90991 -9.88256 -1.00160 -0.97986 -0.95902 -0.92077 -0.79176 -0.74908 -0.69493 -0.69021 -0.65686 -0.63982 -0.62957 -0.58035 -0.56314 -0.53709 -0.49872 -0.48293 -0.45457 -0.44307 -0.44069 -0.42425 -0.42211 -0.40788 -0.40202 -0.39852 -0.39251 -0.38476 -0.38190 -0.37002 -0.36040 -0.34910 -0.34585 -0.33619 -0.32582 -0.32180 -0.30380 -0.29102 -0.28369 -0.26492 -0.24830 -0.23523 -0.22208 -0.21507 -0.19942 -0.09270 -0.04680 -0.02893 0.03037 0.03271 0.04487 0.05036 0.08127 0.08791 0.09299 0.10406 0.11833 0.13256 0.13763 0.14379 0.15063 0.15187 0.15986 0.16145 0.16271 0.16742 0.17642 0.18261 0.18881 0.20029 0.20198 0.21317 0.22093 0.22288 0.22756 0.23597 0.25387 0.27414 0.27634 0.28096 0.28615 0.29164 0.29574 0.30106 0.31367 0.31820 0.33696 0.34323 0.36126 0.36773 0.37319 0.37573 0.39102 0.39809 0.40360 0.40559 0.41263 0.43160 0.43921 0.44249 0.45035 0.46226 0.46312 0.47323 0.50064 0.52169 0.53447 0.54810 0.56847 0.59294 0.60034 0.60620 0.60795 0.62137 0.65080 0.65240 0.67789 0.72254 0.74469 0.76038 0.77393 0.78240 0.79263 0.79965 0.82797 0.85075 0.85759 0.88474 0.89172 0.90892 0.92341 0.93779 0.95798 0.98299 0.99329 1.01073 1.01102 1.03933 1.05589 1.07140 1.08298 1.09403 1.10659 1.12596 1.14768 1.15150 1.17730 1.19843 1.24217 1.25280 1.30565 1.32608 1.35336 1.45533 1.57404 1.71902 1.72653 1.78154 22.26273 22.43035 22.50250 22.51510 22.52072 22.57019 22.57192 22.64036 22.67361 22.70150 22.72911 22.77940 41.46287 41.53916 41.54695 41.56199 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13232 0.85942 0.93980 0.91739 1.23476 1.05870 1.13507 0.37574 0.25673 0.39223 1.13233 0.85935 0.94627 0.90088 1.01012 1.15779 1.26050 0.21768 0.34066 0.43443 1.13239 0.85936 0.95424 0.89723 1.06227 1.24670 1.12776 0.28256 0.50444 0.37198 1.13253 0.85918 0.97506 0.85595 1.18707 1.05232 1.13656 0.34490 0.39296 0.32722 1.17430 0.81390 0.74639 0.45572 0.89849 0.88436 0.83721 -0.09181 -0.10703 0.16522 1.17447 0.81382 0.76700 0.37109 0.92550 0.80533 0.79061 -0.04408 0.04711 0.16083 1.17452 0.81384 0.76153 0.45293 0.90345 0.71622 0.90848 -0.06657 0.17499 -0.13224 1.17441 0.81394 0.75219 0.57516 0.92408 0.90136 0.77821 0.08045 0.13399 0.21764 1.17430 0.81402 0.74597 0.57402 0.91768 0.90552 0.82187 0.14644 0.16537 0.23637 1.17448 0.81400 0.77804 0.31762 0.76233 0.92956 0.83350 -0.03996 -0.06300 0.13568 1.17429 0.81411 0.74349 0.53992 0.91358 0.89757 0.83312 0.05935 0.15658 0.25700 1.17415 0.81425 0.71924 0.76202 0.96157 0.92880 0.85760 0.22578 0.22361 0.16468 1.17432 0.81406 0.74676 0.55635 0.87617 0.82086 0.93912 0.08328 0.25361 0.15195 1.17438 0.81431 0.74735 0.69365 0.87951 0.86746 0.87827 0.15116 0.15035 0.16341 1.17467 0.81392 0.80505 0.25303 0.92047 0.73370 0.77794 0.13597 0.17262 0.06457 1.17435 0.81432 0.74872 0.68855 0.90349 0.81414 0.91752 0.19254 0.11909 0.16362 0.51490 0.23041 0.50673 0.21548 0.51485 0.24016 0.50381 0.21552 0.50513 0.22303 0.50278 0.25774 0.51034 0.22647 0.51224 0.25103 0.51235 0.26389 0.51329 0.24896 0.51265 0.23888 0.51157 0.26505 0.51151 0.26434 0.47501 0.15087 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 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.302170 -0.260022 -0.438923 -0.263738 0.223264 0.188343 0.292845 -0.351428 -0.501555 0.357750 -0.389020 -0.831700 -0.416495 -0.519853 0.148058 -0.536339 0.254686 0.277786 0.244982 0.280675 0.271841 0.239472 0.263188 0.236731 0.223756 0.237751 0.248465 0.223381 0.224147 0.374119 0.00000 1.10887767e+00 3.75872271e-01 9.14016069e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8185 0.9554 2.3232 3.7754 -89.3853 -84.8323 -97.2596 10.1291 0.7681 1.3561 1.1071 5.6601 -6.7672 10.1291 0.7681 1.3561 62.8421 -24.6836 -7.6181 0.7405 46.2306 64.6444 -4.3831 2.2605 6.3900 0.8769 -4111.1648 -929.1704 -590.3800 128.6714 -154.7620 48.5118 -183.3361 33.0384 -209.7897 -847.9298 -821.7621 -272.1554 33.0883 13.9393 12.0336 0 -765.5789468 9.572E-9 2.928E-5 0.8231017,4.2081479,-5.0312497,7.5307428,0.5710945,1.008212 C01 [X(C12H14O4)] 1.1088777 0.3758723 0.9140161 @ -0.000046129 -0.000101149 -0.000003037 -0.000034057 0.000009175 0.000005433 -0.000017046 -0.000005364 0.000026221 -0.000077905 0.000003875 -0.000055394 -0.000014283 -0.000052123 -0.000002890 0.000013404 0.000126284 0.000050253 -0.000007046 -0.000012039 -0.000032652 0.000035048 0.000006264 0.000000574 0.000018123 -0.000009660 -0.000009735 0.000042496 -0.000004671 -0.000010599 -0.000036489 0.000009745 -0.000000279 0.000022110 -0.000047682 0.000012568 -0.000032553 0.000020941 0.000025674 0.000020979 0.000034108 -0.000020655 0.000116620 0.000009160 0.000047807 0.000009410 -0.000010157 -0.000006347 -0.000002424 -0.000002458 0.000004566 -0.000013130 -0.000006299 -0.000000117 0.000007465 -0.000003622 0.000001975 0.000008648 0.000018063 -0.000006289 0.000012125 0.000013128 -0.000001286 -0.000012660 0.000005844 -0.000014080 0.000002196 0.000005316 -0.000009614 0.000006144 -0.000010806 -0.000001881 -0.000005130 -0.000001232 0.000006370 0.000001443 -0.000002108 -0.000000841 -0.000003957 -0.000001557 -0.000000417 -0.000002144 0.000004398 0.000002013 -0.000004255 0.000002753 0.000001936 -0.000007006 0.000001874 -0.000009276 208.12599999999992 AuxInfo=1/0/N:12,16,14,11,8,13,9,7,10,5,6,15,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:30OOOO1C3C3C3C3C3C3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s6;s2s9;s8s10;s7;s7;s1;s3s4s13;s2;s8;s9;s11;s12;s12;s12;s13;s14;s14;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000033270 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:12,16,14,11,8,13,9,7,10,5,6,15,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:30OOOO1C3C3C3C3C3C3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s6;s2s9;s8s10;s7;s7;s1;s3s4s13;s2;s8;s9;s11;s12;s12;s12;s13;s14;s14;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26083.inp" -scrdir="/scratch/" chk=000033270-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 000033270 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 0 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 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 (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| 0.000139 0.000049 0.013681 0.004481 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.359037e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1055.4743042446 188 440 188 59 59 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 30 30 30 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 0 208.12599999999992 AuxInfo=1/0/N:12,16,14,11,8,13,9,7,10,5,6,15,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:30OOOO1C3C3C3C3C3C3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s6;s2s9;s8s10;s7;s7;s1;s3s4s13;s2;s8;s9;s11;s12;s12;s12;s13;s14;s14;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.768242 0.000000 6.402050 8.680373 0.000000 5.635648 8.817901 2.322709 0.000000 2.499796 4.261225 4.798051 4.573660 0.000000 1.417278 3.680533 6.018370 5.606677 1.434117 0.000000 3.027492 5.751973 3.688833 3.097897 1.494055 2.582632 0.000000 3.755504 3.752138 5.066641 5.296256 1.420947 2.430050 2.518205 0.000000 2.394297 2.377727 7.167888 6.942787 2.475443 1.404398 3.862891 2.804812 0.000000 3.707391 1.399209 7.337061 7.418857 2.865633 2.445840 4.356259 2.435195 1.415740 0.000000 4.245440 2.496724 6.391855 6.702356 2.485399 2.830314 3.833211 1.409814 2.452166 1.417517 0.000000 3.088513 6.544824 4.478347 3.023639 2.572707 3.162596 1.516622 3.714732 4.482519 5.208881 4.902882 0.000000 4.192036 6.556902 2.359329 2.475511 2.468984 3.699897 1.379103 3.010749 4.884728 5.171610 4.393356 2.557615 0.000000 1.477237 5.738261 5.985619 5.377166 3.143784 2.446290 3.285934 4.429616 3.448814 4.670906 5.074015 3.496352 4.091282 0.000000 5.300333 8.017130 1.416390 1.260448 3.871728 5.036636 2.540358 4.418190 6.293055 6.628156 5.815917 3.096020 1.468939 5.021633 0.000000 6.106584 1.466581 9.207395 9.580017 5.171379 4.896019 6.623847 4.300719 3.722361 2.451885 2.892413 7.535616 7.256439 7.032732 8.694847 0.000000 4.653528 4.650231 4.477169 4.947169 2.165915 3.423096 2.695537 1.095500 3.899867 3.424422 2.163581 3.942411 2.760986 5.197612 4.002447 4.955736 0.000000 2.588832 2.580617 8.095999 7.762594 3.460295 2.164487 4.743364 3.897557 1.092887 2.179234 3.443119 5.177919 5.815969 3.613336 7.184310 4.043667 4.992711 0.000000 5.338689 2.797132 6.831793 7.357844 3.463089 3.923343 4.684830 2.168457 3.453048 2.196702 1.093268 5.795434 5.058392 6.137305 6.413976 2.599617 2.478475 4.361408 0.000000 3.872580 7.596255 4.125774 2.261284 3.501853 4.128363 2.181396 4.613359 5.493887 6.244510 5.880933 1.099330 2.726126 3.946017 2.717885 8.578327 4.693108 6.156153 6.741327 0.000000 2.311862 6.277002 5.403513 3.962538 2.737310 2.781615 2.168726 4.043846 4.060666 5.027106 5.029058 1.102397 3.383785 2.879650 4.046575 7.419484 4.527210 4.561747 6.020252 1.816513 0.000000 3.753743 6.609148 4.956832 3.454535 2.953468 3.618990 2.145156 3.811059 4.768115 5.322652 4.928488 1.108776 3.128492 4.441145 3.607070 7.496709 3.930018 5.499399 5.719912 1.780689 1.771723 0.000000 4.606183 6.280896 2.419055 3.362048 2.656884 3.899609 2.142598 2.792399 4.883094 4.956580 4.057994 3.541451 1.095123 4.444437 2.162690 6.842075 2.432971 5.854542 4.593041 3.806819 4.261069 4.067286 0.000000 2.148126 6.230879 4.932382 4.369960 2.922515 2.761998 2.633109 4.217747 3.983282 5.022402 5.120348 2.969580 3.197921 1.106225 3.993660 7.408984 4.788566 4.390817 6.134717 3.232348 2.667775 4.023301 3.618660 0.000000 2.130082 5.464803 6.375293 6.125139 3.526816 2.742891 3.939298 4.598305 3.402851 4.535831 5.040297 4.440820 4.574161 1.106757 5.598739 6.732028 5.414599 3.463608 6.053490 4.922746 3.907866 5.361995 4.676327 1.807743 0.000000 2.063216 6.567379 6.676223 5.801113 4.109826 3.336339 4.085129 5.447816 4.263500 5.580609 6.081820 3.939058 4.912469 1.100395 5.652064 7.924684 6.207877 4.226767 7.160178 4.225421 3.153774 4.878873 5.384795 1.806086 1.808332 0.000000 6.813829 2.048719 10.273712 10.619395 6.148197 5.713842 7.621939 5.364817 4.425958 3.325828 3.963710 8.474252 8.300316 7.747138 9.748898 1.099556 6.051242 4.507751 3.693623 9.530512 8.271453 8.438853 7.892344 8.225912 7.382190 8.575315 0.000000 6.386724 2.134089 8.836948 9.471799 5.221406 5.120476 6.627347 4.224458 4.083532 2.771736 2.873970 7.715676 7.063912 7.127981 8.484641 1.107097 4.756170 4.526277 2.394852 8.702037 7.699536 7.760123 6.497487 7.400780 6.731831 8.092753 1.804825 0.000000 6.405173 2.133931 9.171233 9.467325 5.226678 5.135946 6.601774 4.233580 4.100829 2.781099 2.885280 7.439275 7.243080 7.447407 8.630656 1.107065 4.747634 4.552618 2.393876 8.491018 7.409611 7.242527 6.891841 7.743818 7.292577 8.341759 1.804468 1.810420 0.000000 7.162045 9.646998 0.995268 2.365817 5.685525 6.882413 4.467518 6.007103 8.080010 8.292848 7.350854 5.030714 3.218243 6.691872 1.968234 10.181964 5.394195 8.989230 7.783958 4.491956 5.973777 5.470628 3.404546 5.607515 7.138103 7.281942 11.251987 9.821690 10.118052 0.000000 C12H14O4 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 0 208.12599999999992 AuxInfo=1/0/N:12,16,14,11,8,13,9,7,10,5,6,15,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:30OOOO1C3C3C3C3C3C3C3CC3CC3CHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s6;s2s9;s8s10;s7;s7;s1;s3s4s13;s2;s8;s9;s11;s12;s12;s12;s13;s14;s14;s14;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9405654 0.2579979 0.2184599 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= 7750 NPrTT= 39718 LenC2= 6919 LenP2D= 22935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.64D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -765.291601197059 -765.385314239282 -0.093713042223 -765.431355606935 -0.046041367653 -764.945664192573 0.485691414362 -765.537705428328 -0.592041235755 -765.576389593632 -0.038684165303 -765.578609117665 -0.002219524034 -765.578748790438 -0.000139672773 -765.578784825298 -0.000036034860 -765.578792384114 -0.000007558817 -765.578924259650 -0.000131875535 -765.578923743962 0.000000515687 -765.578924559755 -0.000000815793 -765.578924584654 -0.000000024899 -765.578924618929 -0.000000034275 -765.578924619241 -0.000000000312 -765.578924619242 -0.000000000001 -765.578924619269 -0.000000000026 -765.578924619 18 7.619488432339e+02 -3.899969167159e+03 1.316967095061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208713. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.18D-15 1.08D-09 XBig12= 6.63D+02 2.04D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 1.79D+02 2.88D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 9.84D-01 9.28D-02. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 5.01D-04 2.78D-03. 64 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 5.02D-08 1.82D-05. 8 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 4.70D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 1.35D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 434 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.001 -0.342 144.659 1.909 6.833 91.917 448.251 14.375 284.244 3.008 30.617 157.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1617.500S Tue May 2 20:22:07 2017 -18.80387 -18.79851 -18.78398 -18.75460 -10.02855 -9.97807 -9.97172 -9.95967 -9.94681 -9.94469 -9.92435 -9.92173 -9.91623 -9.91276 -9.90991 -9.88256 -1.00160 -0.97986 -0.95902 -0.92077 -0.79176 -0.74908 -0.69493 -0.69021 -0.65686 -0.63982 -0.62957 -0.58035 -0.56314 -0.53709 -0.49872 -0.48293 -0.45456 -0.44307 -0.44069 -0.42425 -0.42211 -0.40788 -0.40202 -0.39851 -0.39251 -0.38476 -0.38190 -0.37002 -0.36040 -0.34910 -0.34585 -0.33619 -0.32582 -0.32180 -0.30380 -0.29101 -0.28369 -0.26491 -0.24829 -0.23523 -0.22207 -0.21507 -0.19942 -0.09270 -0.04680 -0.02893 0.03038 0.03272 0.04487 0.05036 0.08128 0.08793 0.09299 0.10407 0.11833 0.13256 0.13764 0.14380 0.15063 0.15188 0.15987 0.16145 0.16271 0.16743 0.17643 0.18262 0.18882 0.20029 0.20199 0.21319 0.22092 0.22290 0.22757 0.23599 0.25387 0.27415 0.27635 0.28097 0.28617 0.29165 0.29575 0.30107 0.31369 0.31821 0.33697 0.34324 0.36128 0.36774 0.37320 0.37575 0.39105 0.39811 0.40361 0.40561 0.41264 0.43160 0.43922 0.44252 0.45037 0.46224 0.46313 0.47325 0.50063 0.52172 0.53448 0.54809 0.56846 0.59295 0.60036 0.60620 0.60795 0.62137 0.65080 0.65241 0.67790 0.72255 0.74472 0.76040 0.77391 0.78241 0.79263 0.79967 0.82797 0.85076 0.85760 0.88475 0.89171 0.90892 0.92342 0.93778 0.95798 0.98299 0.99329 1.01072 1.01101 1.03933 1.05589 1.07140 1.08301 1.09404 1.10660 1.12595 1.14769 1.15151 1.17730 1.19844 1.24217 1.25281 1.30566 1.32610 1.35336 1.45533 1.57404 1.71902 1.72654 1.78157 22.26273 22.43035 22.50250 22.51510 22.52072 22.57019 22.57193 22.64036 22.67361 22.70150 22.72912 22.77941 41.46288 41.53917 41.54695 41.56200 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 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.302158 -0.260038 -0.438916 -0.263741 0.223375 0.188374 0.292800 -0.351618 -0.501426 0.357742 -0.389021 -0.831653 -0.416393 -0.519861 0.148021 -0.536294 0.254681 0.277785 0.244963 0.280659 0.271831 0.239458 0.263123 0.236724 0.223762 0.237753 0.248456 0.223367 0.224126 0.374121 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 O O O O C C C C C C C C C C C C -0.302158 -0.260038 -0.064795 -0.263741 0.223375 0.188374 0.292800 -0.096938 -0.223641 0.357742 -0.144057 -0.039705 -0.153270 0.178377 0.148021 0.159654 0.00000 1.09154724e+00 -8.06226962e-01 -6.03863027e-01 2.48000992e+02 -3.41903587e-01 1.44659461e+02 1.90946090e+00 6.83341635e+00 9.19174772e+01 -6.3916 -2.5573 -0.0005 -0.0003 -0.0002 4.3025 44.4211 49.7753 61.9005 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 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 44.4161 49.7491 61.8956 79.1807 89.7915 100.9087 140.4497 145.7651 148.8120 182.5231 202.2737 222.4016 238.6043 261.2699 280.7441 318.7691 344.2422 359.9656 425.7126 459.1715 484.6168 538.3341 545.9841 586.4031 597.6855 604.5500 640.5920 699.6882 701.7465 741.5030 751.7812 804.9223 853.3987 882.9764 888.2374 890.7129 941.7391 966.2395 989.1226 1005.7510 1039.9407 1054.2799 1073.5528 1111.1863 1111.7543 1120.7435 1141.7653 1152.8800 1174.0977 1215.0747 1236.6563 1267.0238 1302.7003 1341.5432 1370.2926 1395.5765 1416.4711 1434.1451 1446.3644 1459.7967 1464.7445 1466.9493 1467.3015 1471.1074 1475.2578 1484.0953 1555.1114 1610.6632 1625.6192 1630.6594 2963.9424 2966.5527 2979.0985 3053.7446 3058.3852 3066.4537 3121.4327 3128.4325 3129.1001 3139.5043 3150.8630 3170.7067 3180.8147 3523.3680 6.0294 4.8869 5.0816 2.0438 2.9845 2.2392 1.3835 2.0135 1.8679 3.0399 3.7450 1.5933 3.3893 5.1518 3.3702 3.7799 4.6759 4.5660 5.1799 3.7531 4.8424 4.9691 3.1805 1.1755 3.9869 4.3956 3.6896 5.2875 4.5834 3.5237 4.1765 1.4676 5.2554 2.0210 2.9073 1.6233 1.3564 8.5274 3.1965 2.8748 1.5211 2.0231 2.3505 1.3607 1.2586 1.7051 1.4910 1.4063 1.4855 1.8611 1.9294 1.9555 3.2012 2.7845 2.5447 1.2381 2.5519 1.2133 1.3884 1.0802 1.0714 1.0996 1.0557 1.0906 1.0910 2.3899 7.2597 6.3225 6.3423 7.3263 1.0328 1.0313 1.0441 1.1042 1.1043 1.0870 1.1013 1.1010 1.0996 1.0888 1.0904 1.0946 1.0925 1.0640 0.0070 0.0071 0.0115 0.0075 0.0142 0.0134 0.0161 0.0252 0.0244 0.0597 0.0903 0.0464 0.1137 0.2072 0.1565 0.2263 0.3265 0.3486 0.5531 0.4662 0.6701 0.8485 0.5586 0.2382 0.8391 0.9465 0.8921 1.5251 1.3298 1.1415 1.3907 0.5602 2.2551 0.9283 1.3514 0.7588 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