Gaussian 09 GINC-KIMIK2159 CBGUSER 000152190 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.19089999999989 0 1 AuxInfo=1/0/N:13,11,12,16,8,9,14,15,7,10,5,6,4,2,3,1/E:(2,3)(5,6)(7,8)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:25SO1O1NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s4s5s6;s8;s9;s11s12;s5;s6;s14s15;s4;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19887.inp" -scrdir="/scratch/" chk=000152190.chk nprocshared=12 mem=21GB #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 000152190 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 2 3 4 7 10 17 10 14 10 15 8 9 11 18 12 19 13 20 13 21 22 16 23 16 24 25 1.4581 1.4578 1.7231 1.7459 1.4381 1.0283 1.3414 1.3493 1.3415 1.349 1.3948 1.3948 1.3949 1.0862 1.3949 1.0863 1.3948 1.0861 1.3949 1.086 1.0861 1.3797 1.0847 1.38 1.0848 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 10 10 10 1 1 8 7 7 11 7 7 12 4 4 5 8 8 13 9 9 13 11 11 12 5 5 16 6 6 16 14 14 15 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 7 4 7 7 10 17 17 14 15 8 9 9 11 18 18 12 19 19 5 6 6 13 20 20 13 21 21 12 22 22 16 23 23 16 24 24 15 25 25 118.8005 108.0832 107.7439 109.5423 108.6777 102.8066 118.0769 114.9464 112.8686 114.5098 114.5053 119.9934 120.0075 119.999 120.0021 121.2982 118.6979 120.0023 121.3073 118.6904 116.0822 116.0767 127.841 119.998 120.0128 119.9891 119.9947 120.0047 120.0006 120.0039 119.9978 119.9983 123.7517 115.2944 120.9539 123.7578 115.2897 120.9526 115.6344 122.1886 122.177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 3 3 7 7 2 2 3 3 4 4 1 1 17 17 14 14 10 10 15 15 10 10 1 1 9 9 1 1 8 8 7 7 18 18 7 7 19 19 8 8 20 20 9 9 21 21 5 5 23 23 6 6 24 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 10 10 15 15 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 10 17 10 17 10 17 8 9 8 9 8 9 5 6 5 6 4 6 16 23 4 5 16 24 11 18 11 18 12 19 12 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 15 25 15 25 14 25 14 25 165.8029 28.5876 -63.3782 159.4066 52.037 -85.1783 -24.0077 156.053 -153.9573 26.1034 90.0058 -89.9335 -112.509 67.4544 25.5463 -154.4902 179.9684 0.01 0.0042 -179.9479 -179.9713 -0.0129 0.0018 179.9581 -179.9349 -0.4328 0.0044 179.5065 179.9376 -0.0079 -0.0017 -179.9472 0.0018 179.8659 -179.5132 0.3509 -0.0072 -179.9471 179.9397 -0.0002 -0.0107 179.9486 -179.8749 0.0844 0.0134 -179.9459 179.9533 -0.0059 -0.0133 -179.9596 179.9362 -0.0101 0.0101 179.9564 -179.9438 0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6513 LenP2D= 21682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.13D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00834 0.00993 0.01631 0.01917 0.02084 0.02146 0.02156 0.02157 0.02158 0.02160 0.02168 0.02189 0.02283 0.02344 0.02364 0.02403 0.02418 0.02843 0.04351 0.09188 0.10875 0.12844 0.13458 0.15539 0.15923 0.15996 0.16000 0.16000 0.16013 0.16019 0.16057 0.16405 0.17210 0.20784 0.21418 0.22004 0.22101 0.22288 0.23231 0.23560 0.24770 0.25454 0.28081 0.28554 0.35255 0.35265 0.35273 0.35296 0.35380 0.35427 0.35577 0.35850 0.41968 0.42384 0.42631 0.43866 0.46282 0.46490 0.46544 0.46720 0.47833 0.48699 0.52388 0.55316 0.56590 0.57078 0.64586 0.88099 RFO step: Lambda=-3.25926850D-08. 1 2 0.00065915 0.00000017 0.00000031 0.00000029 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.07235 3.05553 3.50755 3.56642 2.62108 1.94240 2.59867 2.57316 2.59328 2.57473 2.65245 2.65019 2.67263 2.06845 2.67230 2.06564 2.67418 2.06873 2.67481 2.06876 2.07002 2.67390 2.07019 2.67139 2.07031 2.06367 2.11733 1.74685 1.89571 1.93902 1.91716 1.82049 2.17597 1.94782 2.06027 2.02090 2.01743 2.03617 2.06825 2.17754 2.04473 2.10531 2.13294 2.04207 2.10283 2.13821 2.01132 2.06140 2.21002 2.09627 2.08702 2.09987 2.09942 2.08597 2.09780 2.10629 2.08770 2.08918 2.13846 2.02255 2.12211 2.14301 2.02345 2.11671 2.03626 2.12451 2.12240 -2.96619 -0.30071 -0.70809 1.95739 1.35642 -2.26128 -0.25047 2.84046 -2.60316 0.48778 1.60061 -1.59164 2.76858 -0.40325 0.13086 -3.04097 3.09286 -0.01550 0.02420 -3.12952 -3.11231 -0.00480 0.01723 -3.12852 3.09843 -0.02173 0.01103 -3.10913 -3.09423 0.05963 -0.00774 -3.13707 -0.00546 -3.14055 3.11434 -0.02076 -0.00111 3.14056 3.12795 -0.01356 -0.00269 -3.13776 3.13235 -0.00272 0.00611 3.14117 -3.13556 -0.00049 -0.01314 3.12407 3.14126 -0.00472 -0.00900 3.13698 3.13697 -0.00024 0.00009 -0.00009 0.00001 0.00002 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 0.00021 0.00009 0.00008 0.00005 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00015 -0.00003 -0.00003 -0.00010 -0.00011 0.00012 0.00007 -0.00016 -0.00007 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00007 0.00008 0.00000 -0.00006 0.00007 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00031 0.00016 -0.00020 0.00005 -0.00031 0.00020 0.00025 0.00011 0.00016 0.00021 0.00026 -0.00018 -0.00013 0.00022 0.00027 0.00007 0.00001 -0.00004 0.00001 -0.00002 0.00004 -0.00006 -0.00011 0.00001 -0.00001 -0.00005 -0.00007 -0.00003 -0.00008 0.00003 -0.00002 0.00004 0.00001 0.00006 0.00003 0.00000 0.00002 0.00005 0.00007 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00002 -0.00001 -0.00003 -0.00006 0.00003 0.00007 0.00009 0.00012 0.00008 -0.00009 0.00000 0.00003 -0.00005 -0.00001 -0.00005 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00007 -0.00001 0.00000 -0.00004 0.00008 -0.00009 -0.00009 -0.00008 -0.00002 -0.00003 0.00003 -0.00005 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00031 -0.00030 0.00032 -0.00029 0.00032 -0.00030 0.00020 0.00014 0.00018 0.00013 0.00015 0.00010 -0.00048 -0.00057 0.00017 0.00008 -0.00020 -0.00010 0.00007 -0.00006 0.00019 0.00008 -0.00004 0.00014 -0.00007 -0.00010 -0.00001 -0.00004 0.00007 0.00010 0.00001 0.00004 0.00000 0.00002 0.00003 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00007 0.00010 0.00006 0.00001 0.00006 -0.00017 -0.00013 0.00013 -0.00012 0.00021 0.00013 0.00003 0.00004 -0.00007 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00020 -0.00010 -0.00004 -0.00010 -0.00015 0.00020 -0.00001 -0.00025 -0.00015 -0.00002 -0.00004 0.00005 -0.00007 0.00003 -0.00002 -0.00006 0.00008 -0.00002 -0.00003 0.00005 -0.00004 -0.00002 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00036 -0.00062 0.00048 -0.00050 0.00037 -0.00061 0.00040 0.00040 0.00029 0.00029 0.00036 0.00036 -0.00066 -0.00070 0.00039 0.00035 -0.00013 -0.00009 0.00003 -0.00005 0.00017 0.00012 -0.00009 0.00003 -0.00006 -0.00011 -0.00006 -0.00011 0.00004 0.00002 0.00004 0.00002 0.00004 0.00003 0.00009 0.00008 -0.00001 0.00003 0.00002 0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00001 -0.00009 0.00007 -0.00001 0.00005 0.00012 -0.00009 -0.00001 3.07248 3.05542 3.50776 3.56655 2.62111 1.94244 2.59860 2.57315 2.59330 2.57472 2.65246 2.65021 2.67262 2.06846 2.67230 2.06565 2.67418 2.06874 2.67482 2.06876 2.07003 2.67390 2.07019 2.67140 2.07032 2.06367 2.11753 1.74676 1.89567 1.93892 1.91700 1.82069 2.17596 1.94757 2.06012 2.02087 2.01739 2.03622 2.06818 2.17756 2.04471 2.10525 2.13302 2.04205 2.10280 2.13827 2.01128 2.06137 2.21008 2.09627 2.08704 2.09986 2.09942 2.08597 2.09779 2.10630 2.08769 2.08918 2.13844 2.02253 2.12214 2.14300 2.02345 2.11673 2.03628 2.12450 2.12240 -2.96584 -0.30133 -0.70761 1.95689 1.35679 -2.26189 -0.25008 2.84086 -2.60287 0.48806 1.60098 -1.59127 2.76791 -0.40395 0.13125 -3.04061 3.09273 -0.01559 0.02423 -3.12957 -3.11214 -0.00468 0.01713 -3.12849 3.09837 -0.02184 0.01097 -3.10923 -3.09419 0.05964 -0.00770 -3.13706 -0.00542 -3.14052 3.11442 -0.02068 -0.00111 3.14059 3.12797 -0.01352 -0.00270 -3.13776 3.13236 -0.00271 0.00610 3.14116 -3.13560 -0.00054 -0.01315 3.12398 3.14133 -0.00472 -0.00895 3.13710 3.13688 -0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000013 0.002271 0.000659 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.362651e-08 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 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 2 3 4 7 10 17 10 14 10 15 8 9 11 18 12 19 13 20 13 21 22 16 23 16 24 25 1.6258 1.6169 1.8561 1.8873 1.387 1.0279 1.3752 1.3617 1.3723 1.3625 1.4036 1.4024 1.4143 1.0946 1.4141 1.0931 1.4151 1.0947 1.4154 1.0947 1.0954 1.415 1.0955 1.4136 1.0956 1.092 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 10 10 10 1 1 8 7 7 11 7 7 12 4 4 5 8 8 13 9 9 13 11 11 12 5 5 16 6 6 16 14 14 15 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 7 4 7 7 10 17 17 14 15 8 9 9 11 18 18 12 19 19 5 6 6 13 20 20 13 21 21 12 22 22 16 23 23 16 24 24 15 25 25 121.3142 100.0874 108.6159 111.0976 109.8451 104.3063 124.6738 111.6019 118.0445 115.7888 115.5899 116.6642 118.5018 124.7637 117.1543 120.6255 122.2083 117.0022 120.4833 122.5106 115.2401 118.1093 126.6246 120.1075 119.5777 120.3137 120.2879 119.517 120.1951 120.6814 119.6162 119.7013 122.5246 115.8836 121.5881 122.7857 115.9353 121.2786 116.6692 121.7256 121.6047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 3 3 7 7 2 2 3 3 4 4 1 1 17 17 14 14 10 10 15 15 10 10 1 1 9 9 1 1 8 8 7 7 18 18 7 7 19 19 8 8 20 20 9 9 21 21 5 5 23 23 6 6 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 10 10 15 15 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 10 17 10 17 10 17 8 9 8 9 8 9 5 6 5 6 4 6 16 23 4 5 16 24 11 18 11 18 12 19 12 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 15 25 15 25 14 25 14 -169.9504 -17.2294 -40.5708 112.1503 77.7172 -129.5618 -14.351 162.7465 -149.15 27.9475 91.7085 -91.194 158.6277 -23.1047 7.4978 -174.2346 177.2077 -0.8882 1.3864 -179.3083 -178.3222 -0.2748 0.987 -179.2513 177.527 -1.2448 0.6321 -178.1398 -177.2861 3.4165 -0.4437 -179.7411 -0.3126 -179.9403 178.4383 -1.1893 -0.0634 179.9408 179.2186 -0.7771 -0.1542 -179.7805 179.4707 -0.1557 0.35 179.976 -179.6543 -0.0283 -0.7528 178.9959 179.981 -0.2704 -0.5155 179.7354 179.7351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.19089999999989 AuxInfo=1/0/N:13,11,12,16,8,9,14,15,7,10,5,6,4,2,3,1/E:(2,3)(5,6)(7,8)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:25SO1O1NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s4s5s6;s8;s9;s11s12;s5;s6;s14s15;s4;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458115 0.000000 1.457766 2.509827 0.000000 1.723061 2.579677 2.602776 0.000000 3.636517 4.648742 4.376726 2.358776 0.000000 3.227565 4.554931 3.090601 2.358815 2.409767 0.000000 1.745894 2.593438 2.608321 2.711221 3.518372 3.742549 0.000000 2.725485 2.942917 3.851261 3.501980 4.067606 4.907113 1.394793 0.000000 2.725696 3.846193 2.973233 3.501447 3.722193 3.622470 1.394817 2.415861 0.000000 2.714712 3.883074 3.205159 1.438118 1.341399 1.341530 3.101225 4.011947 3.354914 0.000000 4.023746 4.320160 4.989897 4.699686 4.710391 5.767947 2.415982 1.394914 2.789681 4.920586 0.000000 4.023897 4.979601 4.348191 4.699315 4.415590 4.723525 2.416007 2.789699 1.394916 4.401373 2.415943 0.000000 4.535589 5.170189 5.189971 5.195743 4.864419 5.690704 2.789695 2.415911 2.415959 5.084211 1.394768 1.394867 0.000000 4.750634 5.895586 5.248736 3.572879 1.349281 2.729332 4.448411 5.051023 4.261304 2.263096 5.441290 4.717393 5.289319 0.000000 4.454845 5.823943 4.270653 3.572654 2.729177 1.349029 4.622187 5.728354 4.177075 2.262937 6.351960 4.998119 6.035720 2.335749 0.000000 5.151509 6.459485 5.269150 4.111457 2.406840 2.406960 4.981587 5.848296 4.513414 2.673339 6.256503 5.031125 5.890460 1.379736 1.380045 0.000000 2.349702 2.707364 3.485362 1.028345 2.486407 3.209848 3.157804 3.559177 4.141479 2.067637 4.748087 5.198931 5.451933 3.811266 4.303259 4.609640 0.000000 2.891439 2.592292 4.201172 3.574107 4.432943 5.397886 2.167812 1.086213 3.408756 4.374740 2.140279 3.875689 3.391283 5.569917 6.341654 6.477167 3.373601 0.000000 2.891978 4.205104 2.631249 3.576681 3.858432 3.093534 2.168040 3.408949 1.086346 3.242972 3.875823 2.140308 3.391433 4.234299 3.574134 4.155732 4.408384 4.321560 0.000000 4.879780 4.938040 5.946820 5.487857 5.443124 6.731536 3.400320 2.154328 3.875815 5.784139 1.086136 3.400133 2.153944 6.185217 7.311608 7.116530 5.370812 2.459821 4.961938 0.000000 4.879820 5.940394 4.970245 5.487513 4.984985 5.082202 3.400195 3.875731 2.154157 4.985235 3.400099 1.086033 2.154070 5.018681 5.112329 5.104267 6.068388 4.961701 2.459570 4.296959 0.000000 5.621662 6.223292 6.243725 6.233013 5.679717 6.613954 3.875769 3.400127 3.400180 6.031058 2.153986 2.154080 1.086074 5.947041 6.819049 6.538134 6.451287 4.284623 4.284758 2.480658 2.480901 0.000000 5.588788 6.634370 6.215831 4.417304 2.061042 3.813164 5.093443 5.461532 4.913712 3.234001 5.649299 5.121644 5.487691 1.084726 3.339608 2.149392 4.473362 5.951472 5.032267 6.255251 5.388108 5.995003 0.000000 5.124220 6.517837 4.648975 4.417139 3.813091 2.060833 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.33548 -18.75401 -18.75157 -14.03485 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6.395327 4.417301 2.087246 3.883834 6.898385 7.723171 7.047849 3.299956 8.623140 8.032483 8.758509 1.095498 3.421401 2.196853 4.496349 7.870872 6.642769 9.394613 8.416278 9.617022 0.000000 5.061355 6.616601 4.785231 4.450653 3.878929 2.088611 5.010043 6.199637 4.281649 3.296564 6.702839 5.005103 6.182457 3.419775 1.095562 2.192448 5.335758 6.908748 3.520401 7.713174 4.929493 6.903067 4.361462 0.000000 6.470660 7.783953 6.383492 5.199432 3.423317 3.424383 6.817875 7.861237 6.445244 3.813269 8.507106 7.235840 8.222580 2.195406 2.192936 1.092047 5.741562 8.342382 5.816933 9.412757 7.290991 8.956334 2.563064 2.554754 0.000000 0.7619496 0.3306833 0.2723276 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= 185 185 185 185 185 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6349 LenP2D= 20764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.10D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1097.46031088221 -1097.27246604625 0.187844835953 -1097.80589703167 -0.533430985421 -1097.87608096885 -0.070183937177 -1097.97937943600 -0.103298467146 -1097.99268477813 -0.013305342137 -1097.99570694998 -0.003022171845 -1097.99605701220 -0.000350062224 -1097.99609441672 -0.000037404517 -1097.99609616395 -0.000001747226 -1097.99609657192 -0.000000407969 -1097.99609681829 -0.000000246379 -1097.99609680892 0.000000009374 -1097.99609709671 -0.000000287785 -1097.99609711546 -0.000000018752 -1097.99609711645 -0.000000000994 -1097.99609711660 -0.000000000146 -1097.99609711661 -0.000000000016 -1097.99609711661 0.000000000001 -1097.99609712 19 1.095691094912e+03 -5.045036295355e+03 1.617860497155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154627380. IVT= 125736 IEndB= 125736 NGot= 2818572288 MDV= 2667214417 LenX= 2667214417 LenY= 2667179380 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.57288193e-01 -3.20192765e+00 -5.46313707e-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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.027349629 -0.073519851 -0.028483196 0.093800869 0.102914378 -0.092105129 -0.047394608 0.035774922 0.148691106 -0.046389435 -0.019189443 -0.028372740 0.002707127 -0.007407951 -0.014000555 -0.004267675 0.005632320 0.011978704 0.020256592 -0.047075485 0.001357357 0.003683602 0.007751663 -0.012490419 -0.010949209 0.000634531 0.010999964 0.022883131 0.038849833 -0.008125653 0.005821493 -0.002189325 -0.005706950 -0.001381909 -0.006059719 0.005589303 0.004876099 -0.011000180 0.000433193 0.003917582 -0.017218073 -0.027736563 -0.007261488 0.012211717 0.027582078 -0.010189848 -0.013542029 0.003814121 0.004185379 0.000578180 0.001010165 0.000399124 0.007167339 -0.002430741 -0.003441315 0.005841877 0.004142838 0.003850300 -0.000633560 -0.004357873 -0.001766170 -0.003223315 0.004750789 0.002948213 -0.005816237 0.000146799 -0.000698845 -0.006149342 -0.005160809 -0.004100143 0.000880291 0.006920078 -0.004139239 -0.005212540 0.001554131 0.148691106 0.031093199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1098.07790862496 -1098.07793141366 -0.000022788699 -1098.07792556721 0.000005846449 -1098.07793196179 -0.000006394584 -1098.07793213817 -0.000000176380 -1098.07793215874 -0.000000020561 -1098.07793216461 -0.000000005873 -1098.07793216490 -0.000000000291 -1098.07793216489 0.000000000009 -1098.07793216492 -0.000000000028 -1098.07793216 10 1.093779432110e+03 -4.911178931286e+03 1.552595588018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154627380. IVT= 125736 IEndB= 125736 NGot= 2818572288 MDV= 2667214417 LenX= 2667214417 LenY= 2667179380 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.319227 -18.777502 -18.773425 -14.049853 -14.022561 -14.022453 -10.024173 -9.969891 -9.968470 -9.968015 -9.942333 -9.940025 -9.936758 -9.936407 -9.935849 -9.932363 -7.909311 -5.928951 -5.928135 -5.926280 -0.991558 -0.938848 -0.893354 -0.846228 -0.835521 -0.812805 -0.730152 -0.719228 -0.708112 -0.652712 -0.618685 -0.601862 -0.578725 -0.557912 -0.520545 -0.507381 -0.485751 -0.458199 -0.452706 -0.441113 -0.437430 -0.419281 -0.409478 -0.406878 -0.400861 -0.394328 -0.384060 -0.358174 -0.348245 -0.334769 -0.312927 -0.299229 -0.287438 -0.264195 -0.263375 -0.257518 -0.255050 -0.250165 -0.246647 -0.224641 -0.215771 -0.104137 -0.090082 -0.084931 -0.065481 -0.060051 -0.029057 -0.004967 0.011220 0.060667 0.073923 0.077856 0.092287 0.108329 0.111735 0.114563 0.116733 0.123333 0.140399 0.141866 0.152240 0.186303 0.194295 0.203114 0.225673 0.228319 0.233863 0.238218 0.246141 0.253925 0.260343 0.281444 0.293882 0.303730 0.310345 0.311661 0.318754 0.328974 0.334591 0.337122 0.344178 0.355701 0.365149 0.370963 0.377050 0.380165 0.380601 0.389285 0.395038 0.399756 0.419633 0.428887 0.434401 0.446050 0.450414 0.467129 0.480804 0.508406 0.523891 0.532140 0.552913 0.561571 0.572816 0.581302 0.586076 0.597100 0.605486 0.623331 0.631591 0.637940 0.652283 0.660663 0.693662 0.709421 0.741774 0.750256 0.771761 0.773106 0.792765 0.797473 0.816541 0.858642 0.862034 0.874195 0.883741 0.911476 0.930317 0.937427 0.972039 0.976442 1.014177 1.034437 1.081958 1.100554 1.110081 1.151312 1.178095 1.217296 1.243374 1.298750 1.337129 1.395911 1.422048 1.445241 1.472916 1.578462 5.050074 5.079005 5.130754 7.372802 22.252949 22.326109 22.407223 22.500020 22.504901 22.528006 22.608398 22.638321 22.650545 22.745464 31.439370 31.506952 31.516851 41.422206 41.443851 191.611866 121.098458 29.118276 29.118648 22.044921 22.045545 22.045995 15.957876 15.953465 15.955961 15.956137 15.954743 15.954555 15.956153 15.956087 15.955974 15.955089 18.408705 17.471522 17.476400 17.477998 2.545525 1.881454 2.849771 2.011453 2.102607 1.541297 1.917219 1.750783 1.630545 2.342288 1.686366 1.788412 1.494600 1.781639 1.419235 1.397268 1.616679 1.534339 1.499133 2.001790 1.526316 1.325710 1.469727 1.250470 1.853363 1.909962 1.360960 1.006413 1.474401 1.372236 1.326524 1.465194 1.868343 2.051081 1.525578 1.551112 1.912845 2.005582 2.321324 1.749418 1.908246 3.059483 1.711626 2.052521 1.423844 1.970024 2.566475 2.822189 2.874917 2.111514 1.722487 1.551144 1.259859 1.264336 1.333697 1.301301 1.235125 1.245883 1.395004 1.521424 1.561073 1.335696 1.069976 1.082399 1.238831 1.795516 1.479381 1.361964 1.651497 1.372516 1.351586 1.377385 1.639486 1.547849 1.371963 1.660197 1.393868 1.610426 2.130243 1.617845 1.629553 1.614233 2.235686 1.822810 2.101837 2.551839 1.890036 1.865362 2.126198 1.692430 2.129190 2.019846 2.232081 2.447395 2.302347 1.921734 2.048232 2.371573 2.514930 2.361482 2.247999 2.735538 2.396894 2.355697 2.587482 3.256856 2.038079 2.130413 2.401269 1.956533 2.038893 2.293099 2.695210 2.494928 2.477819 2.574758 2.543715 2.722810 2.545877 2.743375 2.732882 2.653727 2.758668 2.771142 2.892025 2.769515 2.871074 2.957292 2.784409 2.994428 3.089792 3.083562 2.731335 2.924053 2.718547 2.606280 2.666065 3.233689 2.865172 2.761969 3.508637 4.287902 4.545753 3.443735 3.381293 4.624983 13.853702 13.835376 13.871371 29.742338 57.407718 57.403435 57.402967 57.399587 57.406985 57.405854 57.394864 57.390042 57.393267 57.382929 80.071203 80.073787 80.070021 105.855318 105.852834 495.400381 1.093779432110D+03 PT3249.100S Sat Sep 2 12:00:53 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 S O O N N N C C C C C C C C C C H H H H H H H H H 1.124761 -0.553686 -0.504854 -0.582471 0.016863 0.064136 -0.119574 -0.250594 -0.237378 -0.043697 -0.201161 -0.208981 -0.226103 -0.277030 -0.287087 -0.142075 0.347429 0.279036 0.289662 0.245306 0.245163 0.243903 0.260927 0.265755 0.251750 0.00000 -14.02245 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1.79614 0.20969 0.20891 0.20823 0.68391 0.70978 0.69934 0.45227 0.46834 0.29657 1.13286 0.85888 0.98025 1.01511 1.12773 1.10063 1.03527 0.45001 0.42691 0.40902 1.13288 0.85885 0.98407 1.01731 1.16397 1.18293 0.90933 0.45406 0.45862 0.32372 1.15939 0.83088 0.82740 0.83254 0.98806 1.08025 0.96863 0.25723 0.37914 0.28998 1.15976 0.83034 0.89029 0.73194 0.90206 0.95198 1.07192 -0.03688 0.26508 0.28877 1.15973 0.83033 0.88800 0.73773 1.08005 0.88331 0.97116 0.24944 0.15861 0.10690 1.17448 0.81389 0.75584 0.55580 0.84842 0.79946 0.91728 0.08677 0.04358 0.03052 1.17439 0.81407 0.75692 0.54661 0.84511 0.87767 0.88925 0.04861 0.11882 0.18834 1.17441 0.81404 0.76137 0.53227 0.89392 0.84639 0.86812 0.14484 0.02817 0.12417 1.17441 0.81442 0.78705 0.22108 0.85214 0.81995 0.86472 0.01372 0.12723 0.18915 1.17442 0.81416 0.75797 0.52296 0.87523 0.84983 0.87659 0.17314 0.05588 0.10374 1.17442 0.81415 0.75753 0.52795 0.85439 0.86162 0.88707 0.04762 0.13357 0.16436 1.17444 0.81416 0.76012 0.52776 0.86436 0.87140 0.85932 0.12358 0.16719 0.05206 1.17448 0.81418 0.77666 0.47619 0.88838 0.77964 0.89759 0.12583 0.16703 0.15869 1.17447 0.81417 0.77639 0.47075 0.86337 0.79016 0.91474 0.11626 0.16319 0.16364 1.17435 0.81427 0.75606 0.47342 0.91235 0.83997 0.87972 0.10978 0.20379 0.00495 0.47583 0.15552 0.50591 0.20182 0.50458 0.20206 0.51373 0.24260 0.51402 0.24407 0.51437 0.24749 0.51472 0.23310 0.51538 0.23785 0.51045 0.25018 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 S O O N N N C C C C C C C C C C H H H H H H H H H 0.992881 -0.536683 -0.485744 -0.613499 -0.055243 -0.065258 -0.026019 -0.259783 -0.187682 0.136145 -0.203910 -0.222692 -0.214400 -0.258673 -0.247135 -0.168648 0.368648 0.292274 0.293367 0.243670 0.241919 0.238138 0.252181 0.246774 0.239370 0.00000 -2.42310335e-01 -2.44546095e+00 1.56119195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6159 -6.2157 0.3968 6.2588 -78.2096 -107.2762 -99.3668 -3.7961 -1.1910 -6.3380 16.7413 -12.3253 -4.4159 -3.7961 -1.1910 -6.3380 -41.9996 -53.6852 32.3754 -8.4009 -66.8264 -1.2434 1.0118 -21.1960 20.0015 3.1224 -3129.1939 -1300.2568 -688.3767 45.1955 -222.1021 -51.9715 127.6819 -220.0074 118.1888 -740.5700 -705.8491 -316.3131 49.7753 -33.2611 1.6681 0 -1098.0779322 6.15E-9 2.613E-5 12.4467214,-9.1635798,-3.2831416,-2.8223011,-0.8855135,-4.7121626 C01 [X(C10H9N3O2S1)] -0.2423103 -2.445461 0.1561192 @ -0.000073295 0.000014818 0.000128000 0.000047644 0.000033018 -0.000079405 0.000034925 -0.000041638 -0.000085746 -0.000002063 -0.000015604 -0.000011124 0.000032713 0.000007319 0.000007382 0.000001387 0.000008209 0.000007053 0.000030745 -0.000014961 0.000001022 0.000007037 -0.000010783 0.000008690 -0.000013571 0.000004317 0.000010832 -0.000045397 -0.000009333 -0.000026389 -0.000000998 -0.000008801 0.000007999 -0.000004946 0.000006239 0.000011001 -0.000006207 -0.000003688 0.000012748 0.000001409 -0.000007278 -0.000003068 0.000001472 0.000004600 -0.000005950 0.000003473 0.000015094 -0.000007764 0.000003067 0.000001102 -0.000012629 -0.000000636 -0.000012811 -0.000001160 -0.000002125 0.000009193 -0.000000863 0.000000888 -0.000015172 0.000013970 -0.000007351 0.000006045 0.000012054 -0.000005511 -0.000003065 0.000018351 0.000004761 0.000004693 -0.000008057 -0.000004774 0.000016492 0.000003877 -0.000002647 0.000011992 -0.000000825 226.19089999999989 AuxInfo=1/0/N:13,11,12,16,8,9,14,15,7,10,5,6,4,2,3,1/E:(2,3)(5,6)(7,8)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:25SO1O1NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s4s5s6;s8;s9;s11s12;s5;s6;s14s15;s4;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000152190 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H9N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.19089999999989 0 1 AuxInfo=1/0/N:13,11,12,16,8,9,14,15,7,10,5,6,4,2,3,1/E:(2,3)(5,6)(7,8)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:25SO1O1NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s4s5s6;s8;s9;s11s12;s5;s6;s14s15;s4;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30365.inp" -scrdir="/scratch/" chk=000152190-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000152190 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000191 0.000059 0.034221 0.014097 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.281391e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1166.7259761919 186 432 186 61 61 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 25 25 25 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 0 226.19089999999989 AuxInfo=1/0/N:13,11,12,16,8,9,14,15,7,10,5,6,4,2,3,1/E:(2,3)(5,6)(7,8)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:25SO1O1NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s4s5s6;s8;s9;s11s12;s5;s6;s14s15;s4;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625816 0.000000 1.616917 2.826704 0.000000 1.856115 2.673114 2.867086 0.000000 4.073159 4.925273 4.547827 2.332705 0.000000 3.153016 4.616619 3.262675 2.366565 2.454770 0.000000 1.887267 2.857276 2.871945 2.956037 4.968824 3.459470 0.000000 2.812375 3.069343 4.069750 3.714587 5.782324 4.622671 1.403617 0.000000 2.838051 4.120478 3.188080 3.733252 5.331468 3.275589 1.402420 2.486308 0.000000 2.880661 4.005461 3.373063 1.387015 1.375158 1.372305 3.666011 4.615800 3.985039 0.000000 4.129869 4.467097 5.216217 4.943424 6.812608 5.446195 2.404651 1.414294 2.850749 5.652084 0.000000 4.145630 5.235900 4.567132 4.957450 6.439820 4.375043 2.401532 2.846820 1.414122 5.156270 2.459713 0.000000 4.651025 5.372865 5.413389 5.454480 7.095675 5.339088 2.764864 2.451666 2.454027 5.875503 1.415115 1.415449 0.000000 5.179335 6.200238 5.425125 3.563473 1.361656 2.789075 5.885253 6.783470 5.974361 2.318283 7.674128 6.978821 7.756622 0.000000 4.502439 5.960372 4.414404 3.584246 2.784000 1.362486 4.711529 5.854188 4.286488 2.314039 6.527350 5.185716 6.235712 2.407507 0.000000 5.412211 6.698231 5.420823 4.107425 2.434762 2.437347 5.835509 6.872314 5.588338 2.721231 7.603782 6.481634 7.427130 1.414969 1.413638 0.000000 2.430319 2.626814 3.494152 1.027874 2.483514 3.287513 3.711959 4.227071 4.660365 2.078683 5.517804 5.853074 6.208691 3.837835 4.389531 4.667676 0.000000 2.905337 2.570033 4.345343 3.716512 5.874578 5.135932 2.175676 1.094578 3.464985 4.840683 2.201943 3.940692 3.457452 7.010809 6.423666 7.307426 3.964859 0.000000 2.946920 4.453190 2.782419 3.730943 5.048115 2.759965 2.171854 3.462929 1.093092 3.709360 3.943257 2.203667 3.459848 5.548265 3.640742 5.012895 4.722172 4.344945 0.000000 4.986142 5.045268 6.171916 5.731030 7.597276 6.425906 3.402887 2.174192 3.945455 6.518744 1.094727 3.451282 2.182844 8.497327 7.501840 8.509671 6.179425 2.538271 5.037968 0.000000 5.010654 6.219218 5.183869 5.752924 6.997911 4.761192 3.399832 3.941538 2.173392 5.745289 3.450440 1.094740 2.181887 7.359456 5.334203 6.665233 6.703815 5.035377 2.541187 4.354168 0.000000 5.746279 6.426433 6.470949 6.504489 8.046689 6.268098 3.860272 3.441079 3.443336 6.863413 2.175909 2.177130 1.095409 8.632200 7.051708 8.231614 7.252165 4.364041 4.367060 2.509011 2.508802 0.000000 6.120245 7.001242 6.395328 4.417301 2.087247 3.883834 6.898385 7.723171 7.047849 3.299957 8.623140 8.032484 8.758510 1.095498 3.421401 2.196853 4.496350 7.870872 6.642770 9.394614 8.416278 9.617022 0.000000 5.061356 6.616601 4.785231 4.450654 3.878929 2.088612 5.010044 6.199637 4.281649 3.296565 6.702839 5.005104 6.182458 3.419776 1.095563 2.192448 5.335759 6.908748 3.520402 7.713175 4.929493 6.903068 4.361462 0.000000 6.470660 7.783953 6.383492 5.199431 3.423318 3.424383 6.817875 7.861236 6.445243 3.813269 8.507106 7.235840 8.222580 2.195406 2.192936 1.092046 5.741562 8.342382 5.816933 9.412757 7.290991 8.956333 2.563064 2.554754 0.000000 C10H9N3O2S 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 0 226.19089999999989 AuxInfo=1/0/N:13,11,12,16,8,9,14,15,7,10,5,6,4,2,3,1/E:(2,3)(5,6)(7,8)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:25SO1O1NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7;s4s5s6;s8;s9;s11s12;s5;s6;s14s15;s4;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7619495 0.3306833 0.2723276 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= 7021 NPrTT= 35873 LenC2= 6349 LenP2D= 20764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.10D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1097.50234345364 -1096.91874814760 0.583595306037 -1097.63951468318 -0.720766535576 -1097.65625932690 -0.016744643716 -1097.87412827638 -0.217868949480 -1098.01211529770 -0.137987021325 -1098.06986554554 -0.057750247841 -1098.07565138430 -0.005785838758 -1098.07771012895 -0.002058744654 -1098.07791170042 -0.000201571465 -1098.07792330529 -0.000011604875 -1098.07792932836 -0.000006023068 -1098.07801494005 -0.000085611684 -1098.07801445313 0.000000486911 -1098.07801525928 -0.000000806143 -1098.07801541654 -0.000000157264 -1098.07801550755 -0.000000091004 -1098.07801551065 -0.000000003102 -1098.07801551124 -0.000000000596 -1098.07801551136 -0.000000000114 -1098.07801551135 0.000000000007 -1098.07801551136 -0.000000000015 -1098.07801551 22 1.093778922405e+03 -4.911178115149e+03 1.552595201040e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154627684. IVT= 126040 IEndB= 126040 NGot= 2818572288 MDV= 2667214113 LenX= 2667214113 LenY= 2667179076 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509265. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.78D-15 1.28D-09 XBig12= 3.82D+02 7.13D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.78D-15 1.28D-09 XBig12= 1.59D+02 2.83D+00. 75 vectors produced by pass 2 Test12= 9.78D-15 1.28D-09 XBig12= 9.14D-01 1.77D-01. 75 vectors produced by pass 3 Test12= 9.78D-15 1.28D-09 XBig12= 5.63D-04 2.24D-03. 66 vectors produced by pass 4 Test12= 9.78D-15 1.28D-09 XBig12= 1.26D-07 3.50D-05. 15 vectors produced by pass 5 Test12= 9.78D-15 1.28D-09 XBig12= 1.65D-11 2.94D-07. 3 vectors produced by pass 6 Test12= 9.78D-15 1.28D-09 XBig12= 3.23D-15 9.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 384 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.253 4.119 158.818 -9.891 -20.148 113.025 343.836 23.723 350.555 -33.545 -81.267 282.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1142.800S Sat Sep 2 12:02:34 2017 -88.31923 -18.77750 -18.77343 -14.04985 -14.02257 -14.02246 -10.02418 -9.96991 -9.96849 -9.96802 -9.94234 -9.94004 -9.93677 -9.93642 -9.93586 -9.93237 -7.90932 -5.92896 -5.92814 -5.92628 -0.99156 -0.93885 -0.89335 -0.84623 -0.83552 -0.81283 -0.73015 -0.71923 -0.70811 -0.65271 -0.61869 -0.60187 -0.57873 -0.55791 -0.52056 -0.50740 -0.48577 -0.45820 -0.45271 -0.44111 -0.43743 -0.41928 -0.40948 -0.40687 -0.40086 -0.39433 -0.38406 -0.35818 -0.34824 -0.33477 -0.31293 -0.29923 -0.28744 -0.26420 -0.26338 -0.25752 -0.25505 -0.25016 -0.24665 -0.22464 -0.21578 -0.10414 -0.09009 -0.08493 -0.06549 -0.06005 -0.02906 -0.00498 0.01121 0.06065 0.07392 0.07785 0.09227 0.10832 0.11173 0.11455 0.11673 0.12332 0.14040 0.14186 0.15223 0.18629 0.19428 0.20310 0.22566 0.22828 0.23378 0.23819 0.24610 0.25390 0.26032 0.28142 0.29378 0.30372 0.31036 0.31165 0.31874 0.32897 0.33455 0.33709 0.34417 0.35565 0.36514 0.37093 0.37705 0.38015 0.38056 0.38926 0.39504 0.39965 0.41961 0.42888 0.43438 0.44603 0.45039 0.46711 0.48079 0.50841 0.52391 0.53212 0.55291 0.56157 0.57281 0.58129 0.58605 0.59709 0.60549 0.62330 0.63153 0.63798 0.65228 0.66064 0.69364 0.70938 0.74174 0.75024 0.77174 0.77310 0.79276 0.79744 0.81654 0.85860 0.86200 0.87419 0.88374 0.91146 0.93032 0.93742 0.97206 0.97643 1.01419 1.03442 1.08194 1.10053 1.11006 1.15130 1.17809 1.21728 1.24336 1.29874 1.33713 1.39590 1.42205 1.44520 1.47291 1.57846 5.05007 5.07901 5.13074 7.37279 22.25294 22.32610 22.40722 22.50001 22.50489 22.52799 22.60839 22.63831 22.65053 22.74545 31.43937 31.50694 31.51685 41.42221 41.44385 191.61186 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 S O O N N N C C C C C C C C C C H H H H H H H H H 0.992932 -0.536681 -0.485741 -0.613475 -0.055159 -0.065110 -0.026580 -0.259534 -0.187285 0.135831 -0.203932 -0.222785 -0.214332 -0.258700 -0.247161 -0.168596 0.368665 0.292249 0.293322 0.243674 0.241952 0.238111 0.252196 0.246761 0.239375 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 S O O N N N C C C C C C C C C C 0.992932 -0.536681 -0.485741 -0.244809 -0.055159 -0.065110 -0.026580 0.032715 0.106038 0.135831 0.039742 0.019167 0.023780 -0.006504 -0.000400 0.070779 0.00000 -1.39836047e-01 -2.33100927e+00 -7.81233621e-01 2.00253044e+02 4.11909030e+00 1.58817863e+02 -9.89098117e+00 -2.01481042e+01 1.13025295e+02 -5.5697 -0.0018 -0.0015 -0.0011 5.6901 13.6490 23.7065 42.8875 63.4277 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 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 23.6787 42.8286 63.3668 80.9969 111.7143 146.4425 173.9174 211.0578 226.8442 247.2902 251.8462 346.4550 385.7049 401.1045 403.0550 438.6704 499.0156 512.6956 535.7750 601.7337 614.6138 617.6410 653.0667 685.3345 713.5881 761.8560 789.6888 805.4843 815.6984 842.7841 863.4957 932.0015 947.1374 956.6664 958.5365 975.2267 976.3662 980.8901 1003.7766 1007.5047 1048.2147 1055.6241 1075.5438 1081.2236 1173.7407 1178.8694 1179.9638 1264.4957 1303.7719 1307.9284 1360.3168 1384.1453 1406.6485 1438.6350 1440.6301 1453.2273 1520.2314 1550.5502 1575.8477 1605.4932 3138.8905 3140.8496 3143.7910 3151.9922 3161.9806 3173.4132 3185.4401 3190.8454 3507.4417 4.9870 4.9719 4.9624 7.6496 6.4515 7.3326 6.6591 7.1793 7.8475 8.5922 10.0875 7.4555 8.6550 4.1907 2.8083 10.9776 3.9969 2.2979 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