Gaussian 09 GINC-KIMIK2075 CBGUSER 000233993 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.22149999999988 0 1 AuxInfo=1/0/N:16,14,15,13,12,8,9,11,10,3,5,7,6,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2/rA:27SN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s5;s5;s6;s7;s10;s11s12;s8;s9;s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5553.inp" -scrdir="/scratch/" chk=000233993.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233993 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 4 6 4 7 4 5 17 18 8 9 7 10 11 14 19 15 20 12 21 13 22 13 23 24 16 25 16 26 27 1.8057 1.7472 1.3039 1.4236 1.4806 1.5062 1.1183 1.1183 1.4029 1.4029 1.4223 1.3904 1.403 1.3975 1.0888 1.3975 1.0888 1.3965 1.0884 1.3935 1.0891 1.4076 1.0893 1.09 1.3985 1.089 1.3986 1.089 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 4 5 5 17 1 1 2 3 3 8 1 1 7 2 2 6 5 5 14 5 5 15 6 6 12 7 7 13 10 10 13 11 11 12 8 8 16 9 9 16 14 14 15 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 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 6 7 5 17 18 17 18 18 2 3 3 8 9 9 7 10 10 6 11 11 14 19 19 15 20 20 12 21 21 13 22 22 13 23 23 12 24 24 16 25 25 16 26 26 15 27 27 89.8474 111.9818 112.6115 109.3663 109.36 110.6415 110.6468 103.8463 114.026 118.8237 127.1503 120.0748 120.0707 119.851 109.3601 129.2075 121.4324 114.7848 125.0434 120.1719 119.9259 120.207 119.8657 119.9261 120.2047 119.8679 117.9012 121.1722 120.9266 118.1039 120.0641 121.8321 121.0986 119.6347 119.2667 121.292 119.5459 119.162 120.2131 119.8043 119.9825 120.213 119.8055 119.9815 119.8709 120.0651 120.064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 6 6 4 4 7 7 4 4 5 5 17 17 18 18 4 4 17 17 18 18 3 3 9 9 3 3 8 8 1 1 10 10 1 1 7 7 2 2 6 6 5 5 19 19 5 5 20 20 6 6 21 21 7 7 22 22 10 10 23 23 8 8 25 25 9 9 26 26 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 6 6 4 4 7 7 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 2 3 7 10 1 3 6 11 1 2 1 2 1 2 8 9 8 9 8 9 14 19 14 19 15 20 15 20 2 11 2 11 12 21 12 21 13 22 13 22 16 25 16 25 16 26 16 26 13 23 13 23 12 24 12 24 11 24 11 24 15 27 15 27 14 27 14 27 0.0027 -179.99 -0.002 179.9995 -0.0025 179.9895 0.0009 -179.9991 -0.1424 179.8659 -123.5899 56.4184 123.3074 -56.6843 90.416 -90.2717 -146.8489 32.4634 -32.3149 146.9974 179.3613 -1.0562 0.0475 179.63 -179.3615 1.0573 -0.0476 -179.6289 0.0012 -179.9988 179.9998 -0.0002 179.9986 -0.0015 0.0003 -179.9997 -179.9999 0.0 0.0001 180.0 -0.0724 179.8492 -179.6564 0.2652 0.0727 -179.8489 179.6554 -0.2662 -0.0003 179.9998 179.9998 -0.0001 0.0 180.0 -179.9999 0.0001 0.0001 -179.9999 -179.9999 0.0001 0.0972 -179.9885 -179.8242 0.09 -0.0974 179.9884 179.8241 -0.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 162 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6725 LenP2D= 22115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.92D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00682 0.01013 0.01260 0.01394 0.01497 0.01805 0.01842 0.02022 0.02046 0.02065 0.02079 0.02083 0.02083 0.02104 0.02107 0.02111 0.02115 0.02115 0.02123 0.02147 0.02148 0.02177 0.04727 0.06206 0.10261 0.13578 0.15802 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16016 0.17537 0.22000 0.22004 0.22033 0.22637 0.22761 0.23564 0.24788 0.25000 0.25239 0.25569 0.25898 0.28457 0.31736 0.31744 0.32369 0.34812 0.34899 0.34917 0.34924 0.34928 0.34952 0.34963 0.35001 0.35042 0.36239 0.37870 0.41054 0.41645 0.41663 0.42152 0.43476 0.45316 0.45531 0.45729 0.45900 0.45956 0.46876 0.47930 0.62492 RFO step: Lambda=-1.72326982D-06. 1 2 3 0.00219148 0.00000239 0.00000000 0.00000156 0.00000097 0.00000097 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.52459 3.42197 2.48486 2.66560 2.86198 2.87627 2.09170 2.09167 2.67981 2.67981 2.71142 2.66311 2.67397 2.67018 2.07302 2.67007 2.07302 2.66998 2.06804 2.66131 2.06751 2.68681 2.06998 2.06965 2.67235 2.07069 2.67245 2.07069 2.07076 1.51614 1.96653 2.01413 1.86753 1.86834 1.92668 1.92683 1.85217 2.00622 2.10825 2.16871 2.10559 2.10499 2.07259 1.92698 2.23866 2.11754 2.00890 2.18370 2.09058 2.10686 2.08524 2.09109 2.10691 2.08530 2.09097 2.06188 2.11826 2.10304 2.07630 2.08060 2.12628 2.11170 2.08224 2.08925 2.10837 2.08891 2.08591 2.09587 2.09201 2.09531 2.09584 2.09208 2.09526 2.08830 2.09741 2.09748 0.00044 -3.14059 -0.00048 -3.14113 -0.00025 3.14075 -0.00015 3.14103 -0.00771 3.13451 -2.15911 0.98310 2.14451 -0.99646 1.57279 -1.56250 -2.59059 0.55730 -0.54821 2.59968 -3.13297 0.00808 0.00244 -3.13969 3.13286 -0.00736 -0.00255 3.14042 0.00048 -3.14072 3.14120 0.00000 3.14040 -0.00105 -0.00015 3.14158 -3.14101 0.00030 0.00016 3.14146 -0.00149 -3.14033 3.14065 0.00180 0.00172 3.14073 -3.14126 -0.00224 0.00014 -3.14128 -3.14158 0.00018 -0.00017 3.14136 -3.14146 0.00006 0.00001 -3.14151 3.14143 -0.00009 0.00060 -3.13837 3.13944 0.00047 -0.00072 3.13825 -3.13973 -0.00076 0.00031 -0.00006 -0.00062 -0.00022 0.00010 0.00009 0.00006 0.00006 0.00001 0.00002 -0.00003 -0.00006 0.00000 0.00002 -0.00005 0.00001 -0.00005 0.00007 -0.00005 0.00007 -0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00023 0.00002 -0.00001 0.00000 0.00000 0.00004 0.00003 -0.00007 0.00016 -0.00036 0.00021 -0.00002 -0.00003 0.00004 0.00006 -0.00016 0.00010 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00007 0.00005 0.00001 -0.00011 0.00007 0.00003 -0.00004 0.00003 0.00001 0.00009 -0.00005 -0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00007 -0.00006 0.00001 0.00002 0.00001 0.00001 0.00003 0.00004 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00045 0.00050 -0.00009 -0.00006 -0.00003 -0.00022 -0.00004 -0.00004 0.00000 0.00000 -0.00004 -0.00001 -0.00002 -0.00005 0.00004 -0.00005 0.00004 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00010 0.00000 -0.00037 -0.00015 -0.00014 0.00012 0.00012 0.00050 0.00002 0.00009 -0.00011 0.00000 0.00000 0.00000 -0.00012 -0.00003 0.00016 0.00021 -0.00005 -0.00016 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00007 -0.00001 0.00009 -0.00011 0.00001 -0.00001 -0.00006 0.00007 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00004 0.00020 0.00019 -0.00024 -0.00026 -0.00009 0.00015 -0.00047 -0.00023 0.00027 0.00052 0.00000 0.00021 -0.00024 -0.00002 0.00000 -0.00020 0.00024 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00012 0.00014 -0.00009 -0.00007 -0.00013 -0.00014 0.00007 0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00002 0.00002 0.00003 0.00125 0.00008 -0.00101 -0.00058 0.00047 0.00035 0.00016 0.00017 0.00000 0.00003 -0.00014 -0.00022 0.00005 0.00004 -0.00016 0.00001 -0.00016 0.00018 -0.00018 0.00012 -0.00010 -0.00005 -0.00004 -0.00007 -0.00002 -0.00006 0.00000 -0.00005 -0.00011 -0.00078 0.00005 0.00020 0.00003 0.00004 0.00035 0.00028 -0.00102 0.00035 -0.00137 0.00102 -0.00005 -0.00009 0.00013 0.00043 -0.00081 0.00038 -0.00006 -0.00001 0.00006 -0.00011 0.00015 -0.00004 -0.00012 0.00015 -0.00004 -0.00028 0.00024 0.00004 -0.00046 0.00037 0.00009 -0.00012 0.00013 -0.00001 0.00042 -0.00023 -0.00019 0.00005 -0.00002 -0.00004 0.00006 -0.00001 -0.00005 -0.00002 0.00001 0.00001 -0.00116 -0.00062 0.00090 0.00053 0.00106 0.00050 -0.00031 -0.00055 -0.00271 -0.00212 -0.00332 -0.00273 -0.00219 -0.00159 0.00163 0.00173 0.00208 0.00219 0.00121 0.00131 -0.00112 0.00007 -0.00122 -0.00003 0.00111 -0.00011 0.00122 -0.00001 -0.00058 -0.00035 -0.00024 -0.00001 0.00043 0.00028 0.00003 -0.00013 0.00022 0.00019 -0.00003 -0.00006 0.00088 0.00079 -0.00032 -0.00041 -0.00087 -0.00081 0.00036 0.00042 0.00000 -0.00009 0.00015 0.00006 0.00005 0.00002 0.00008 0.00005 -0.00004 0.00000 0.00005 0.00009 -0.00051 -0.00052 -0.00042 -0.00043 0.00051 0.00052 0.00044 0.00046 0.00170 0.00058 -0.00110 -0.00064 0.00043 0.00013 0.00012 0.00013 0.00000 0.00003 -0.00018 -0.00024 0.00003 -0.00001 -0.00012 -0.00003 -0.00012 0.00017 -0.00016 0.00011 -0.00007 -0.00005 -0.00003 -0.00007 -0.00001 -0.00005 0.00001 -0.00004 -0.00010 -0.00088 0.00005 -0.00018 -0.00012 -0.00010 0.00047 0.00039 -0.00052 0.00037 -0.00127 0.00090 -0.00004 -0.00009 0.00013 0.00031 -0.00084 0.00053 0.00015 -0.00006 -0.00009 -0.00010 0.00014 -0.00004 -0.00011 0.00014 -0.00004 -0.00034 0.00030 0.00004 -0.00037 0.00026 0.00011 -0.00014 0.00007 0.00006 0.00041 -0.00024 -0.00017 0.00004 -0.00004 0.00000 0.00005 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00117 -0.00064 0.00090 0.00055 0.00107 0.00052 -0.00032 -0.00057 -0.00274 -0.00216 -0.00313 -0.00255 -0.00242 -0.00184 0.00153 0.00188 0.00161 0.00195 0.00149 0.00183 -0.00112 0.00029 -0.00146 -0.00005 0.00111 -0.00031 0.00145 0.00003 -0.00057 -0.00034 -0.00024 -0.00001 0.00042 0.00027 0.00002 -0.00013 0.00023 0.00020 -0.00003 -0.00006 0.00101 0.00093 -0.00040 -0.00048 -0.00100 -0.00094 0.00043 0.00049 0.00000 -0.00008 0.00015 0.00007 0.00005 0.00002 0.00008 0.00005 -0.00004 0.00000 0.00005 0.00008 -0.00052 -0.00054 -0.00045 -0.00047 0.00052 0.00054 0.00046 0.00048 3.52630 3.42255 2.48376 2.66496 2.86241 2.87641 2.09182 2.09180 2.67981 2.67984 2.71124 2.66287 2.67400 2.67017 2.07290 2.67003 2.07290 2.67015 2.06788 2.66142 2.06744 2.68676 2.06995 2.06959 2.67234 2.07065 2.67246 2.07064 2.07066 1.51526 1.96658 2.01395 1.86741 1.86825 1.92715 1.92723 1.85165 2.00659 2.10698 2.16961 2.10555 2.10490 2.07271 1.92730 2.23782 2.11807 2.00905 2.18364 2.09049 2.10676 2.08538 2.09104 2.10681 2.08544 2.09094 2.06154 2.11857 2.10308 2.07593 2.08087 2.12639 2.11156 2.08232 2.08931 2.10878 2.08866 2.08574 2.09591 2.09197 2.09531 2.09589 2.09205 2.09524 2.08829 2.09741 2.09748 -0.00073 -3.14123 0.00042 -3.14058 0.00082 3.14127 -0.00048 3.14046 -0.01045 3.13235 -2.16224 0.98056 2.14209 -0.99830 1.57433 -1.56062 -2.58898 0.55926 -0.54672 2.60151 -3.13409 0.00837 0.00098 -3.13974 3.13397 -0.00767 -0.00110 3.14045 -0.00009 -3.14106 3.14096 -0.00001 3.14082 -0.00079 -0.00012 3.14146 -3.14077 0.00049 0.00013 3.14140 -0.00048 -3.13940 3.14024 0.00132 0.00072 3.13979 -3.14083 -0.00175 0.00014 -3.14136 -3.14144 0.00025 -0.00011 3.14137 -3.14137 0.00011 -0.00002 -3.14151 3.14148 -0.00001 0.00008 -3.13891 3.13900 0.00000 -0.00020 3.13879 -3.13927 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000620 0.000081 0.008701 0.002192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.963218e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 3 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 4 6 4 7 4 5 17 18 8 9 7 10 11 14 19 15 20 12 21 13 22 13 23 24 16 25 16 26 27 1.8651 1.8108 1.3149 1.4106 1.5145 1.5221 1.1069 1.1069 1.4181 1.4181 1.4348 1.4093 1.415 1.413 1.097 1.4129 1.097 1.4129 1.0944 1.4083 1.0941 1.4218 1.0954 1.0952 1.4141 1.0958 1.4142 1.0958 1.0958 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 4 5 5 17 1 1 2 3 3 8 1 1 7 2 2 6 5 5 14 5 5 15 6 6 12 7 7 13 10 10 13 11 11 12 8 8 16 9 9 16 14 14 15 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 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 6 7 5 17 18 17 18 18 2 3 3 8 9 9 7 10 10 6 11 11 14 19 19 15 20 20 12 21 21 13 22 22 13 23 23 12 24 24 16 25 25 16 26 26 15 27 27 86.8684 112.6738 115.401 107.0017 107.0483 110.3909 110.3995 106.1215 114.948 120.7941 124.2579 120.6415 120.607 118.7505 110.4081 128.2659 121.326 115.1017 125.1166 119.7817 120.7143 119.4752 119.8105 120.7173 119.4786 119.804 118.1373 121.3674 120.4953 118.9632 119.2099 121.827 120.9912 119.3037 119.7051 120.8006 119.6856 119.5138 120.0843 119.8631 120.0524 120.0828 119.8676 120.0495 119.6506 120.1726 120.1766 -DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 6 4 4 7 7 4 4 5 5 17 17 18 18 4 4 17 17 18 18 3 3 9 9 3 3 8 8 1 1 10 10 1 1 7 7 2 2 6 6 5 5 19 19 5 5 20 20 6 6 21 21 7 7 22 22 10 10 23 23 8 8 25 25 9 9 26 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 6 6 4 4 7 7 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 2 3 7 10 1 3 6 11 1 2 1 2 1 2 8 9 8 9 8 9 14 19 14 19 15 20 15 20 2 11 2 11 12 21 12 21 13 22 13 22 16 25 16 25 16 26 16 26 13 23 13 23 12 24 12 24 11 24 11 24 15 27 15 27 14 27 14 0.0251 -179.9424 -0.0278 -179.9733 -0.0144 179.9518 -0.0088 179.9678 -0.4417 179.594 -123.708 56.3277 122.8716 -57.0927 90.1144 -89.5248 -148.4297 31.9312 -31.41 148.9508 -179.5061 0.4631 0.1397 -179.8911 179.4995 -0.4214 -0.1463 179.9327 0.0277 -179.9502 179.9777 -0.0002 179.9319 -0.0604 -0.0084 179.9993 -179.9663 0.0169 0.0092 179.9925 -0.0852 -179.9279 179.9457 0.103 0.0985 179.9508 -179.9808 -0.1285 0.0082 -179.982 -179.9995 0.0103 -0.0095 179.9865 -179.9923 0.0036 0.0008 -179.9952 179.9909 -0.0051 0.0345 -179.8153 179.8769 0.0271 -0.0411 179.8087 -179.8931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.22149999999988 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0.24827 0.51919 0.24981 0.51919 0.24981 0.51918 0.24772 -0.6233 -0.3346 1.0812 1.2920 -87.1587 -97.4952 -97.5012 0.1665 0.3456 0.1172 6.8930 -3.4435 -3.4495 0.1665 0.3456 0.1172 51.7178 -17.7507 -15.7109 -28.7629 -10.2227 23.0425 0.5927 -9.3484 -9.6023 -8.0883 -4899.5736 -388.7310 -762.6494 -48.2024 -46.6891 -103.3240 67.2956 132.7032 57.7068 -942.7691 -914.4454 -197.7255 -9.7716 21.5065 -50.9689 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 0 214.22149999999988 AuxInfo=1/0/N:16,14,15,13,12,8,9,11,10,3,5,7,6,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2/rA:27SN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s5;s5;s6;s7;s10;s11s12;s8;s9;s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.697535 0.000000 2.943584 2.502955 0.000000 1.865135 1.314931 1.514493 0.000000 3.130527 3.809729 1.522058 2.566698 0.000000 1.810829 2.401172 4.015719 2.527610 4.690693 0.000000 2.673916 1.410573 3.724255 2.269087 4.810909 1.434821 0.000000 3.665314 4.644212 2.554954 3.427068 1.418092 5.282738 5.539458 0.000000 3.663312 4.635360 2.554515 3.421584 1.418092 5.276173 5.530252 2.440599 0.000000 2.902752 3.715702 5.411133 3.934349 5.976942 1.409256 2.479364 6.472666 6.465987 0.000000 4.028046 2.507645 4.992173 3.616791 6.181399 2.465321 1.415004 6.904805 6.893771 2.870432 0.000000 4.163829 4.227336 6.329190 4.814737 7.108410 2.420793 2.821601 7.657306 7.648309 1.412892 2.460777 0.000000 4.604920 3.761877 6.156405 4.690177 7.194509 2.809672 2.432186 7.842019 7.831151 2.467086 1.408304 1.421799 0.000000 4.541095 5.948768 3.856479 4.679384 2.460573 6.283014 6.740033 1.412997 2.822034 7.345837 8.132252 8.627201 8.969725 0.000000 4.539363 5.941768 3.856155 4.675284 2.460558 6.277367 6.732354 2.822069 1.412938 7.339814 8.122766 8.619075 8.960092 2.445095 0.000000 4.923777 6.504724 4.368212 5.195929 2.846177 6.728724 7.266844 2.449417 2.449393 7.746164 8.680796 9.073059 9.482759 1.414145 1.414199 0.000000 3.656586 2.770160 1.106880 2.121134 2.171600 4.540965 4.062997 3.411961 2.707810 5.928773 5.204471 6.740306 6.437297 4.592446 4.095513 4.867776 0.000000 3.651430 2.775540 1.106864 2.121736 2.171696 4.539299 4.065648 2.706383 3.413487 5.926614 5.209074 6.740436 6.440264 4.094817 4.593771 4.868195 1.769386 0.000000 3.868057 4.533641 2.756513 3.483043 2.178364 5.268907 5.415072 1.096993 3.435379 6.447143 6.700481 7.542040 7.650634 2.177410 3.919059 3.441914 3.736795 2.506140 0.000000 3.864194 4.517309 2.755850 3.473219 2.178404 5.256724 5.397977 3.435406 1.096996 6.434681 6.679928 7.525292 7.630408 3.919028 2.177290 3.441864 2.509435 3.739202 4.342591 0.000000 3.138432 4.589310 5.948129 4.560903 6.263656 2.188414 3.477185 6.645136 6.640505 1.094359 3.964758 2.182474 3.459081 7.335166 7.330829 7.657832 6.531960 6.527856 6.689955 6.681182 0.000000 4.839133 2.767502 5.234321 4.045274 6.576944 3.453301 2.170311 7.345786 7.333701 3.964378 1.094080 3.462392 2.192129 8.649757 8.639386 9.232308 5.305017 5.312200 7.089468 7.066954 5.058729 0.000000 5.065451 5.322536 7.387043 5.874735 8.096113 3.414937 3.916918 8.596064 8.587148 2.170507 3.447247 1.095385 2.182864 9.493961 9.485742 9.911897 7.809572 7.809270 8.483761 8.467158 2.504398 4.363609 0.000000 5.699088 4.667677 7.126304 5.695421 8.230097 3.904768 3.426652 8.885633 8.873791 3.451673 2.170373 2.180650 1.095213 10.038611 10.027996 10.566911 7.346635 7.350660 8.654393 8.632371 4.353799 2.527761 2.504141 0.000000 5.263245 6.711328 4.730721 5.488180 3.450283 6.947634 7.446604 2.176960 3.917786 7.934692 8.809652 9.213290 9.598917 1.095763 3.439532 2.180029 5.540536 4.796820 2.503961 5.014781 7.865410 9.339468 10.038696 10.657208 0.000000 5.260470 6.700279 4.730292 5.481942 3.450291 6.938443 7.434183 3.917818 2.176953 7.924634 8.794022 9.199631 9.582819 3.439501 1.095760 2.180043 4.798144 5.542390 5.014810 2.503870 7.858043 9.322359 10.024726 10.639339 4.347308 0.000000 5.842753 7.572366 5.464011 6.259527 3.941974 7.653355 8.280141 3.443083 3.443083 8.584585 9.695046 9.945194 10.438289 2.181348 2.181439 1.095799 5.943028 5.943484 4.347453 4.347424 8.394200 10.282540 10.732510 11.528906 2.513651 2.513721 0.000000 1.4923686 0.2336585 0.2181083 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6659 LenP2D= 21870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.53D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 179 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -991.723051109637 -991.694113411377 0.028937698260 -991.898296653420 -0.204183242042 -991.959271988950 -0.060975335531 -992.006712070216 -0.047440081265 -992.010143255049 -0.003431184834 -992.010588667007 -0.000445411957 -992.010640240814 -0.000051573807 -992.010645107525 -0.000004866711 -992.010657847445 -0.000012739920 -992.010657835441 0.000000012004 -992.010657965793 -0.000000130352 -992.010658103318 -0.000000137525 -992.010658123511 -0.000000020193 -992.010658124700 -0.000000001189 -992.010658124763 -0.000000000063 -992.010658124763 0.000000000000 -992.010658124774 -0.000000000011 -992.010658125 18 9.886085268585e+02 -4.483107608170e+03 1.423692648450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.45218880e-01 -1.31644782e-01 4.25366076e-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 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.027191294 -0.009791038 0.030820346 0.019436910 0.002891761 -0.007897961 -0.010134069 0.005768413 -0.020901253 0.008084318 0.000344112 -0.000434245 0.000085879 0.003243334 -0.010962679 0.004983860 0.003253446 -0.010591556 -0.009444889 0.004402344 -0.016138448 0.000766192 0.004096981 0.000435511 0.001069732 -0.003602934 -0.001885461 0.000169694 -0.003353927 0.011519109 -0.000842156 0.002020645 -0.007001991 0.008092913 -0.001571144 0.006217035 0.011772669 0.001151120 -0.002665213 -0.003891150 0.008234224 0.006768627 -0.003214585 -0.010798774 0.001178015 -0.007195459 -0.002168400 0.006658462 0.002362556 0.001903706 0.006140171 0.002558517 -0.004738990 0.004191241 0.001974379 0.004571055 -0.001431328 0.002187157 -0.002977491 -0.003612112 -0.000291235 -0.001158118 0.003957934 -0.000021177 0.000850902 -0.002939003 0.002698651 -0.000822054 0.003096533 0.003550597 0.000375877 -0.000930888 -0.002008117 0.003275527 0.002677490 -0.001762322 -0.004318854 0.000463181 -0.003797572 -0.001081724 0.003268484 0.030820346 0.007567709 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -992.019142194185 -992.019267062879 -0.000124868694 -992.019239353663 0.000027709217 -992.019275952543 -0.000036598880 -992.019275547396 0.000000405146 -992.019275649906 -0.000000102510 -992.019275657209 -0.000000007302 -992.019275820308 -0.000000163099 -992.019275835187 -0.000000014880 -992.019275835944 -0.000000000757 -992.019275836056 -0.000000000111 -992.019275836053 0.000000000003 -992.019275836 12 9.878578848549e+02 -4.440369251065e+03 1.402785170140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.115496 -14.008162 -9.975421 -9.944834 -9.943007 -9.924205 -9.924087 -9.919629 -9.914203 -9.912674 -9.911774 -9.911528 -9.911427 -9.911070 -9.910901 -9.910864 -7.716551 -5.738203 -5.734240 -5.727983 -0.890921 -0.786133 -0.777990 -0.732432 -0.719064 -0.680540 -0.679081 -0.664391 -0.634575 -0.561960 -0.551498 -0.543367 -0.533461 -0.507396 -0.465442 -0.443466 -0.437827 -0.425624 -0.424693 -0.409838 -0.394921 -0.384695 -0.377230 -0.372874 -0.362466 -0.353786 -0.352732 -0.327714 -0.324604 -0.306781 -0.306203 -0.301395 -0.296155 -0.268862 -0.231685 -0.230812 -0.225396 -0.216050 -0.211275 -0.068104 -0.045852 -0.044025 -0.039498 -0.013494 -0.008386 0.040814 0.083984 0.092770 0.100296 0.112094 0.118886 0.126768 0.130423 0.134990 0.139596 0.145511 0.147797 0.151446 0.153950 0.163373 0.175489 0.198932 0.213402 0.217641 0.223021 0.229416 0.253319 0.257600 0.266392 0.270271 0.278961 0.285546 0.290265 0.310639 0.315293 0.321526 0.328760 0.329113 0.332035 0.342182 0.347417 0.349198 0.361701 0.361791 0.366126 0.368349 0.376528 0.383679 0.387351 0.394410 0.395777 0.399752 0.401547 0.413228 0.416684 0.427675 0.435980 0.446902 0.449997 0.474191 0.475354 0.495579 0.499514 0.500336 0.536268 0.548941 0.549769 0.581092 0.596815 0.604798 0.606632 0.615668 0.620709 0.624691 0.641012 0.648572 0.677741 0.685355 0.703194 0.717477 0.733901 0.738062 0.799353 0.860521 0.892719 0.895050 0.907104 0.911309 0.921653 0.939959 0.948463 0.978758 0.984205 1.007198 1.021869 1.042314 1.079354 1.095488 1.106020 1.135326 1.139431 1.152493 1.190473 1.231542 1.278235 1.303460 1.382956 1.440258 1.463458 1.486837 5.115785 5.132418 5.257418 7.505440 22.275418 22.344910 22.475639 22.529545 22.540019 22.547336 22.564187 22.631327 22.639019 22.659839 22.663193 22.666237 22.767459 22.771279 31.544369 191.777796 121.095818 22.045404 15.955296 15.954266 15.953320 15.956063 15.955191 15.955413 15.956402 15.954745 15.956365 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74109 1.22726 0.97911 1.00591 1.08845 0.89005 1.79215 1.80589 1.79632 0.21138 0.20959 0.21062 0.62413 0.79489 0.67810 0.36060 0.82983 0.51754 1.15974 0.83031 0.88500 0.75114 0.92197 0.90132 1.10738 -0.11039 0.27686 0.28228 1.17420 0.81413 0.72112 0.71788 0.85069 0.94850 0.90385 0.08977 0.21952 0.13949 1.17465 0.81388 0.77613 0.54530 0.91983 0.77315 0.79882 -0.05883 0.27935 0.13529 1.17440 0.81401 0.75364 0.40086 0.84282 0.91246 0.82437 0.03803 -0.19197 0.00958 1.17440 0.81388 0.74219 0.66339 0.84659 0.82585 0.91713 0.02830 0.26642 0.06517 1.17438 0.81398 0.76889 0.32100 0.90287 0.82420 0.86144 -0.15356 0.18408 -0.02560 1.17441 0.81406 0.75341 0.54692 0.85080 0.92653 0.83039 0.13286 0.19995 0.15039 1.17441 0.81406 0.75340 0.54689 0.85203 0.91559 0.84016 0.14102 0.12818 0.21316 1.17437 0.81411 0.75083 0.54511 0.90227 0.78715 0.92830 -0.01115 0.22500 0.16192 1.17438 0.81408 0.75359 0.54828 0.90585 0.77380 0.93542 0.03804 0.23148 0.17101 1.17442 0.81417 0.75586 0.52887 0.92026 0.77100 0.90923 0.07855 0.23071 0.05523 1.17441 0.81418 0.75548 0.51830 0.93706 0.77211 0.89637 0.13174 0.23076 -0.01646 1.17442 0.81415 0.75609 0.52103 0.84802 0.92090 0.83366 0.11953 0.05720 0.17837 1.17442 0.81415 0.75609 0.52104 0.84673 0.93056 0.82528 0.11003 0.12803 0.11705 1.17443 0.81417 0.75564 0.53710 0.85978 0.90498 0.83599 0.18537 -0.01293 0.18310 0.50582 0.24530 0.50588 0.24520 0.51570 0.24791 0.51569 0.24783 0.51412 0.24072 0.51239 0.23099 0.51523 0.25521 0.51535 0.25361 0.51587 0.25667 0.51587 0.25668 0.51570 0.25476 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 S N C C C C C C C C C C C C C C H H H H H H H H H H H 0.237082 -0.005626 -0.579146 -0.157569 0.421803 -0.343320 0.328325 -0.379697 -0.378874 -0.277900 -0.345946 -0.238303 -0.213953 -0.223371 -0.223381 -0.237631 0.248877 0.248916 0.236392 0.236478 0.245167 0.256627 0.229565 0.231035 0.227460 0.227451 0.229539 0.00000 -1.91000211e-01 -1.08294780e-01 3.51278186e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4855 -0.2753 0.8929 1.0529 -85.8501 -97.9136 -97.7063 0.3631 -0.2256 0.0034 7.9733 -4.0903 -3.8830 0.3631 -0.2256 0.0034 48.6610 -15.7600 -25.2749 -31.3494 -10.3706 23.6903 4.1818 -8.2391 -12.7255 -9.8251 -5194.0981 -392.0736 -749.6269 -46.0395 -69.1968 -107.8667 64.8529 130.8547 52.5394 -1006.5383 -975.9206 -197.1732 -11.0401 19.8239 -52.7201 0 -992.0192758 9.77E-9 1.753E-4 5.9279342,-3.04102,-2.8869142,0.2699588,-0.1677529,0.0025181 C01 [X(C14H11N1S1)] -0.1910002 -0.1082948 0.3512782 @ -0.000095794 -0.000075505 0.000447065 -0.000333681 -0.000146843 0.000465191 -0.000133619 -0.000112250 0.000280633 0.000861017 0.000223063 -0.000801722 -0.000169297 -0.000017776 0.000043309 0.000079330 0.000044902 -0.000209814 -0.000175904 0.000005693 -0.000036124 0.000130233 0.000075485 0.000033421 0.000146193 -0.000097694 0.000015907 -0.000231255 -0.000051471 0.000129918 -0.000018497 0.000063586 -0.000225619 0.000127220 0.000003978 -0.000003966 -0.000063377 -0.000030496 0.000109370 -0.000046198 0.000005336 -0.000023718 -0.000030606 0.000003943 -0.000037902 -0.000040535 -0.000007296 0.000040717 0.000010701 0.000072849 -0.000125213 0.000002333 0.000035778 -0.000080355 -0.000032937 -0.000036875 0.000007872 -0.000036061 0.000026205 0.000023502 0.000027593 0.000012584 -0.000042767 0.000013895 -0.000008083 0.000034641 0.000000681 0.000004794 -0.000011493 -0.000018289 -0.000001301 0.000005945 -0.000006232 -0.000006627 -0.000019894 -0.000007807 0.000013466 -0.000015341 0.000040892 0.000000554 -0.000003562 214.22149999999988 AuxInfo=1/0/N:16,14,15,13,12,8,9,11,10,3,5,7,6,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2/rA:27SN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s5;s5;s6;s7;s10;s11s12;s8;s9;s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000233993 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H11NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.22149999999988 0 1 AuxInfo=1/0/N:16,14,15,13,12,8,9,11,10,3,5,7,6,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2/rA:27SN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s5;s5;s6;s7;s10;s11s12;s8;s9;s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5956.inp" -scrdir="/scratch/" chk=000233993-Freq.chk nprocshared=4 mem=3GB #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 000233993 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000874 0.000171 0.029140 0.010171 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.041645e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1057.7069311226 190 440 190 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 27 27 27 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 0 214.22149999999988 AuxInfo=1/0/N:16,14,15,13,12,8,9,11,10,3,5,7,6,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2/rA:27SN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s5;s5;s6;s7;s10;s11s12;s8;s9;s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.697535 0.000000 2.943584 2.502955 0.000000 1.865135 1.314931 1.514493 0.000000 3.130526 3.809729 1.522058 2.566698 0.000000 1.810829 2.401172 4.015719 2.527611 4.690692 0.000000 2.673916 1.410573 3.724255 2.269087 4.810908 1.434821 0.000000 3.665314 4.644212 2.554953 3.427068 1.418092 5.282738 5.539457 0.000000 3.663312 4.635360 2.554516 3.421584 1.418092 5.276173 5.530252 2.440600 0.000000 2.902752 3.715701 5.411133 3.934348 5.976941 1.409255 2.479364 6.472665 6.465987 0.000000 4.028047 2.507644 4.992172 3.616791 6.181399 2.465321 1.415004 6.904805 6.893771 2.870433 0.000000 4.163829 4.227335 6.329190 4.814737 7.108410 2.420793 2.821601 7.657305 7.648309 1.412892 2.460777 0.000000 4.604921 3.761877 6.156405 4.690178 7.194509 2.809673 2.432187 7.842019 7.831152 2.467087 1.408305 1.421798 0.000000 4.541095 5.948768 3.856479 4.679383 2.460573 6.283014 6.740033 1.412998 2.822034 7.345837 8.132252 8.627201 8.969725 0.000000 4.539363 5.941768 3.856155 4.675284 2.460559 6.277368 6.732354 2.822069 1.412938 7.339814 8.122766 8.619075 8.960093 2.445095 0.000000 4.923776 6.504724 4.368212 5.195929 2.846177 6.728724 7.266843 2.449417 2.449394 7.746163 8.680796 9.073059 9.482759 1.414145 1.414199 0.000000 3.656586 2.770161 1.106880 2.121134 2.171599 4.540966 4.062997 3.411960 2.707810 5.928773 5.204471 6.740305 6.437298 4.592445 4.095513 4.867776 0.000000 3.651429 2.775540 1.106863 2.121736 2.171697 4.539299 4.065647 2.706383 3.413488 5.926613 5.209074 6.740436 6.440264 4.094817 4.593772 4.868195 1.769385 0.000000 3.868056 4.533641 2.756513 3.483043 2.178364 5.268907 5.415071 1.096992 3.435379 6.447143 6.700481 7.542040 7.650634 2.177410 3.919059 3.441914 3.736794 2.506139 0.000000 3.864194 4.517309 2.755850 3.473220 2.178404 5.256725 5.397977 3.435406 1.096996 6.434681 6.679928 7.525292 7.630408 3.919027 2.177289 3.441864 2.509435 3.739202 4.342591 0.000000 3.138433 4.589309 5.948129 4.560902 6.263655 2.188414 3.477185 6.645136 6.640505 1.094358 3.964758 2.182473 3.459081 7.335166 7.330829 7.657832 6.531960 6.527855 6.689955 6.681182 0.000000 4.839133 2.767502 5.234321 4.045274 6.576943 3.453301 2.170312 7.345786 7.333701 3.964378 1.094080 3.462392 2.192129 8.649757 8.639387 9.232309 5.305017 5.312200 7.089468 7.066954 5.058730 0.000000 5.065452 5.322536 7.387043 5.874736 8.096113 3.414937 3.916919 8.596064 8.587148 2.170508 3.447248 1.095386 2.182864 9.493961 9.485742 9.911897 7.809573 7.809270 8.483761 8.467158 2.504398 4.363610 0.000000 5.699088 4.667677 7.126304 5.695421 8.230096 3.904768 3.426653 8.885633 8.873791 3.451673 2.170374 2.180650 1.095213 10.038611 10.027996 10.566911 7.346635 7.350660 8.654393 8.632371 4.353799 2.527762 2.504141 0.000000 5.263245 6.711328 4.730722 5.488181 3.450284 6.947634 7.446604 2.176961 3.917787 7.934692 8.809652 9.213291 9.598918 1.095763 3.439533 2.180029 5.540535 4.796820 2.503962 5.014782 7.865411 9.339469 10.038696 10.657208 0.000000 5.260470 6.700279 4.730292 5.481942 3.450291 6.938443 7.434183 3.917819 2.176952 7.924633 8.794022 9.199631 9.582819 3.439501 1.095759 2.180043 4.798143 5.542390 5.014810 2.503869 7.858043 9.322359 10.024727 10.639339 4.347308 0.000000 5.842753 7.572366 5.464011 6.259527 3.941974 7.653355 8.280141 3.443084 3.443084 8.584585 9.695046 9.945194 10.438289 2.181348 2.181440 1.095799 5.943028 5.943484 4.347453 4.347423 8.394200 10.282541 10.732511 11.528907 2.513652 2.513721 0.000000 C14H11NS 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 0 214.22149999999988 AuxInfo=1/0/N:16,14,15,13,12,8,9,11,10,3,5,7,6,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2/rA:27SN2CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s5;s5;s6;s7;s10;s11s12;s8;s9;s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4923686 0.2336585 0.2181083 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= 7503 NPrTT= 38043 LenC2= 6659 LenP2D= 21870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.53D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -991.742678061688 -991.657812590113 0.084865471575 -991.898474589459 -0.240661999346 -991.970549125909 -0.072074536450 -992.014495169130 -0.043946043221 -992.018662524197 -0.004167355067 -992.019206987752 -0.000544463555 -992.019259085982 -0.000052098230 -992.019265475828 -0.000006389846 -992.019255919862 0.000009555967 -992.019255616470 0.000000303392 -992.019256227594 -0.000000611124 -992.019256364327 -0.000000136733 -992.019256405650 -0.000000041323 -992.019256407861 -0.000000002211 -992.019256408110 -0.000000000249 -992.019256408119 -0.000000000009 -992.019256408147 -0.000000000028 -992.019256408 18 9.878580063534e+02 -4.440369778258e+03 1.402785584374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121601. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.20D-15 1.19D-09 XBig12= 5.06D+02 1.22D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.20D-15 1.19D-09 XBig12= 1.48D+02 2.84D+00. 81 vectors produced by pass 2 Test12= 9.20D-15 1.19D-09 XBig12= 1.27D+00 1.05D-01. 81 vectors produced by pass 3 Test12= 9.20D-15 1.19D-09 XBig12= 6.82D-04 2.86D-03. 69 vectors produced by pass 4 Test12= 9.20D-15 1.19D-09 XBig12= 1.25D-07 4.73D-05. 12 vectors produced by pass 5 Test12= 9.20D-15 1.19D-09 XBig12= 1.37D-11 4.18D-07. 2 vectors produced by pass 6 Test12= 9.20D-15 1.19D-09 XBig12= 2.19D-15 5.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 407 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.108 -13.702 148.966 -0.250 0.044 110.053 440.089 -50.727 343.009 -0.763 0.261 213.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1321.500S 2017-12-18T22:41:15.000+01:00 -88.11547 -14.00815 -9.97540 -9.94484 -9.94300 -9.92420 -9.92409 -9.91964 -9.91421 -9.91268 -9.91178 -9.91152 -9.91142 -9.91107 -9.91090 -9.91086 -7.71653 -5.73819 -5.73422 -5.72796 -0.89091 -0.78613 -0.77799 -0.73243 -0.71906 -0.68054 -0.67908 -0.66439 -0.63457 -0.56196 -0.55150 -0.54337 -0.53346 -0.50740 -0.46544 -0.44346 -0.43783 -0.42562 -0.42469 -0.40984 -0.39492 -0.38469 -0.37723 -0.37287 -0.36246 -0.35379 -0.35273 -0.32771 -0.32460 -0.30678 -0.30620 -0.30139 -0.29616 -0.26885 -0.23168 -0.23081 -0.22539 -0.21605 -0.21127 -0.06810 -0.04585 -0.04403 -0.03950 -0.01348 -0.00838 0.04083 0.08398 0.09278 0.10030 0.11210 0.11888 0.12677 0.13042 0.13499 0.13959 0.14552 0.14780 0.15145 0.15398 0.16338 0.17549 0.19893 0.21341 0.21765 0.22302 0.22941 0.25332 0.25760 0.26639 0.27016 0.27901 0.28555 0.29026 0.31066 0.31529 0.32155 0.32876 0.32917 0.33208 0.34214 0.34742 0.34920 0.36170 0.36179 0.36613 0.36836 0.37656 0.38374 0.38739 0.39442 0.39575 0.39976 0.40154 0.41318 0.41669 0.42766 0.43602 0.44693 0.44999 0.47419 0.47541 0.49560 0.49956 0.50035 0.53627 0.54894 0.54984 0.58113 0.59681 0.60481 0.60665 0.61569 0.62074 0.62471 0.64103 0.64853 0.67772 0.68537 0.70325 0.71751 0.73393 0.73806 0.79934 0.86052 0.89272 0.89505 0.90711 0.91130 0.92163 0.93996 0.94842 0.97876 0.98420 1.00721 1.02184 1.04231 1.07935 1.09552 1.10602 1.13531 1.13945 1.15249 1.19048 1.23154 1.27825 1.30346 1.38295 1.44027 1.46348 1.48683 5.11579 5.13245 5.25744 7.50544 22.27542 22.34491 22.47565 22.52954 22.54002 22.54734 22.56418 22.63133 22.63902 22.65983 22.66320 22.66624 22.76745 22.77128 31.54438 191.77782 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 S N C C C C C C C C C C C C C C H H H H H H H H H H H 0.236942 -0.005714 -0.579212 -0.157371 0.421832 -0.343171 0.328289 -0.379767 -0.378913 -0.277987 -0.345844 -0.238317 -0.213991 -0.223332 -0.223359 -0.237679 0.248875 0.248932 0.236420 0.236494 0.245176 0.256616 0.229572 0.231059 0.227443 0.227452 0.229555 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 N C C C C C C C C C C C C C C 0.236942 -0.005714 -0.081405 -0.157371 0.421832 -0.343171 0.328289 -0.143347 -0.142419 -0.032811 -0.089228 -0.008745 0.017068 0.004111 0.004092 -0.008123 0.00000 2.11362654e-01 -3.56476744e-01 4.63597224e-05 2.51108266e+02 -1.37021292e+01 1.48965748e+02 -2.49862982e-01 4.36111672e-02 1.10052646e+02 -22.8829 -15.7732 -0.0022 -0.0020 -0.0016 2.8679 4.8813 12.2685 51.3768 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 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 -22.7530 8.8031 51.3574 99.1876 173.2830 188.4874 233.9943 275.9791 310.9558 364.0465 401.5414 429.8103 437.2962 486.8656 498.4046 514.4476 537.6409 583.7436 613.0411 617.1239 660.2649 680.3009 704.5064 738.0609 763.6824 768.6112 812.5047 852.4998 861.2272 865.6542 899.9240 923.7787 948.9548 976.0305 985.6643 990.4555 996.7167 1013.4900 1026.5353 1034.0362 1081.3354 1095.6373 1123.4142 1165.3001 1168.8795 1174.2438 1188.6718 1216.1242 1229.6850 1272.9048 1302.0934 1326.1757 1376.5977 1383.3704 1431.9174 1440.4716 1444.9529 1445.1210 1485.6373 1524.7464 1566.5398 1594.8408 1607.0860 1616.3808 2991.4455 3043.0402 3120.4231 3121.4845 3134.4584 3135.3028 3147.7109 3148.6692 3162.7024 3164.7215 3173.9825 4.9296 4.1362 5.8699 4.6555 5.8684 5.6092 5.3969 4.5398 2.1932 8.2696 2.7990 3.0941 4.4575 8.7730 5.2437 6.2020 5.0025 4.2784 6.0223 6.3636 5.7127 7.2011 1.6888 2.3704 2.1091 1.6567 4.3490 1.2495 4.9586 1.3971 1.8388 1.4808 1.3834 1.3917 1.3175 6.1111 1.3262 2.6921 2.2798 3.4479 1.5779 4.9822 1.7226 1.1021 1.1269 1.0519 1.1203 2.3693 2.2595 1.5420 1.7840 1.2710 4.6881 8.4558 2.8801 2.1833 1.1543 2.4249 2.3682 10.0843 6.2421 6.0961 7.2636 6.1920 1.0598 1.1000 1.0856 1.0884 1.0856 1.0915 1.0961 1.0903 1.0957 1.1016 1.0998 0.0015 0.0002 0.0091 0.0270 0.1038 0.1174 0.1741 0.2037 0.1249 0.6457 0.2659 0.3368 0.5022 1.2252 0.7675 0.9671 0.8520 0.8590 1.3335 1.4279 1.4673 1.9636 0.4939 0.7608 0.7247 0.5766 1.6916 0.5350 2.1669 0.6168 0.8774 0.7445 0.7340 0.7811 0.7541 3.5322 0.7763 1.6292 1.4155 2.1721 1.0871 3.5238 1.2809 0.8818 0.9072 0.8545 0.9326 2.0646 2.0130 1.4720 1.7821 1.3171 5.2343 9.5341 3.4794 2.6692 1.4200 2.9837 3.0796 13.8131 9.0253 9.1356 11.0530 9.5317 5.5879 6.0015 6.2280 6.2480 6.2840 6.3217 6.3989 6.3684 6.4573 6.5007 6.5279 0.0983 0.1054 0.1893 3.2001 2.2310 1.6889 1.2256 0.0427 0.9084 0.6114 0.0022 7.1181 3.6463 1.0010 1.7624 1.3857 48.6564 0.9035 1.9893 0.1004 6.7764 2.7486 58.4385 27.2385 35.6821 69.9551 2.9819 0.0431 12.2627 1.0845 0.0215 4.1542 2.7436 0.0370 0.0502 1.0912 0.1563 18.0263 6.5831 9.0367 9.4607 59.7653 0.4191 0.4230 0.3414 0.1152 1.2519 4.8992 4.6615 0.4942 12.3078 0.1723 9.7731 0.0656 27.9754 8.2398 18.4883 3.1104 14.1315 75.4204 0.4938 1.0763 8.7672 1.9245 9.8835 4.2169 7.7206 2.1508 1.8002 13.5736 38.7459 8.4123 17.2664 23.8858 21.4722 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.20 0.00 0.00 -0.06 0.00 0.00 0.20 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 -0.07 -0.12 0.00 0.01 0.12 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.19 0.00 0.00 -0.07 0.00 0.00 -0.19 -0.12 0.00 -0.10 0.12 0.00 -0.10 0.00 0.00 -0.16 0.00 -0.14 0.31 0.00 0.14 0.30 -0.22 0.00 0.05 0.22 0.00 0.06 0.00 0.00 0.14 0.00 0.00 -0.28 0.00 0.00 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