Gaussian 09 GINC-KIMIK2020 CBGUSER 000298466 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:12,14,9,11,8,13,15,7,6,10,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25O1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;;s3;s5;s5;s6;s7;s2s6;s7;s8s9;s3;s11s13;s4s10;s8;s9;s11;s12;s13;s14;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32164.inp" -scrdir="/scratch/" chk=000298466.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298466 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 15 15 3 10 5 13 15 24 25 6 7 8 10 9 11 12 16 12 17 15 14 18 19 14 20 21 22 23 1.2494 1.2072 1.4302 1.3599 1.4792 1.0187 1.0194 1.4288 1.4189 1.3761 1.5148 1.4293 1.4305 1.4234 1.0917 1.3732 1.0904 1.5231 1.3701 1.0887 1.0917 1.419 1.0958 1.0924 1.1211 1.1143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 15 15 24 3 3 6 5 5 8 5 5 9 6 6 12 7 7 12 2 2 6 7 7 14 8 8 9 3 3 14 11 11 13 4 4 4 10 10 22 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 15 15 15 5 13 13 24 25 25 6 7 7 8 10 10 9 11 11 12 16 16 12 17 17 6 15 15 14 18 18 9 19 19 14 20 20 13 21 21 10 22 23 22 23 23 118.7808 121.4306 119.7818 110.2668 109.858 106.2865 120.6201 119.244 120.1345 119.7127 121.5785 118.6903 118.5753 119.5384 121.8862 120.45 120.7591 118.7849 120.4991 118.5242 120.9762 121.128 123.2463 115.4143 119.5225 119.0395 121.4374 120.6132 118.5963 120.7888 121.2016 117.7952 121.0032 120.6967 121.5574 117.7455 114.2372 108.8087 108.6854 108.8986 109.955 105.9217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 13 13 1 1 5 5 24 24 24 25 25 25 3 3 7 7 3 3 6 6 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 16 16 7 7 17 17 2 2 2 6 6 6 7 7 18 18 3 3 20 20 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 5 5 5 5 13 13 13 13 15 15 15 15 15 15 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 14 14 6 7 6 7 14 20 14 20 10 22 23 10 22 23 8 10 8 10 9 11 9 11 12 16 12 16 2 15 2 15 12 17 12 17 14 18 14 18 9 19 9 19 8 19 8 19 4 22 23 4 22 23 13 21 13 21 11 21 11 21 2.7405 -177.6878 -178.1943 1.3773 178.388 -1.5231 -0.6517 179.4372 48.3531 170.2626 -74.8325 -68.4682 53.4413 168.3462 -179.2668 2.3134 1.1654 -177.2545 179.0199 -1.0636 -1.4063 178.5102 -0.1401 -179.2345 178.3253 -0.7691 101.5401 -83.5769 -76.8954 97.9876 0.6441 -179.5928 -179.2704 0.4928 0.025 -179.7157 179.9387 0.198 -0.633 179.8409 178.4791 -1.047 0.3703 179.8859 -179.387 0.1286 -0.4073 -122.2674 122.0887 -175.1695 62.9704 -52.6734 0.7221 -179.5204 -179.5435 0.2139 -0.4141 179.8194 179.4941 -0.2723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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= 6105 NPrTT= 31720 LenC2= 5698 LenP2D= 19747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.15D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00459 0.00878 0.01547 0.01603 0.01692 0.01835 0.01923 0.01978 0.01992 0.02062 0.02089 0.02096 0.02143 0.02231 0.02256 0.02727 0.02907 0.03359 0.04730 0.06244 0.06883 0.09987 0.13325 0.14954 0.15606 0.15908 0.15997 0.16001 0.16009 0.16027 0.16081 0.20918 0.21999 0.22179 0.22354 0.23521 0.23908 0.24255 0.24665 0.25087 0.25925 0.29864 0.31385 0.31451 0.31590 0.32112 0.33883 0.34311 0.34536 0.34618 0.34646 0.34771 0.34999 0.37578 0.38692 0.39909 0.40321 0.41427 0.43748 0.44439 0.44797 0.46918 0.48321 0.49501 0.51448 0.60067 0.63784 0.97291 RFO step: Lambda=-8.43571352D-08. 1 2 0.00057689 0.00000040 0.00000045 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.53584 2.38460 2.68947 2.59357 2.76897 1.94290 1.94307 2.69426 2.72130 2.65597 2.86724 2.70667 2.70832 2.69574 2.06903 2.64024 2.07040 2.93304 2.64174 2.06734 2.06907 2.67146 2.06082 2.06609 2.08311 2.10121 2.07795 2.10681 2.09840 1.94964 1.93109 1.92053 2.07310 2.08051 2.12871 2.05966 2.14984 2.07332 2.05630 2.08481 2.14200 2.11470 2.07483 2.09365 2.10262 2.07277 2.10768 2.11000 2.10678 2.04725 2.07926 2.08947 2.11442 2.10384 2.08291 2.09643 2.11588 2.00171 2.16555 2.10690 2.11859 2.05764 1.99030 1.91619 1.90752 1.92373 1.85453 1.86663 0.00134 3.09894 -3.13173 -0.03412 -3.12328 0.00794 0.00964 3.14086 0.95467 3.12310 -1.11778 -1.19140 0.97703 3.01933 3.06680 -0.10404 -0.02953 3.08281 -3.09122 0.03734 0.00492 3.13348 0.03159 -3.10821 -3.08206 0.06132 2.04577 -1.30343 -1.12529 1.80869 0.01841 -3.13952 -3.10969 0.01555 -0.01635 3.13335 3.11155 -0.02194 -0.00917 3.13473 3.13060 -0.00868 -0.01665 3.12262 -3.14157 -0.00230 -0.62634 -2.79072 1.47602 2.72246 0.55808 -1.45837 -0.00832 -3.13882 3.12505 -0.00546 0.01208 -3.14022 -3.11813 0.01275 -0.00007 -0.00012 0.00004 0.00000 -0.00008 -0.00005 -0.00004 0.00002 0.00004 0.00001 0.00006 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00011 0.00003 -0.00009 -0.00002 -0.00001 0.00004 0.00004 0.00005 0.00006 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00002 0.00005 0.00000 -0.00004 0.00023 0.00019 0.00011 0.00002 0.00002 -0.00004 0.00002 0.00003 -0.00005 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00005 0.00013 -0.00012 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00005 -0.00001 -0.00002 0.00010 -0.00008 -0.00005 0.00011 0.00004 -0.00008 -0.00016 -0.00005 -0.00009 0.00014 0.00010 0.00045 0.00061 0.00053 0.00002 0.00018 0.00010 -0.00010 -0.00006 -0.00002 0.00002 0.00008 0.00007 0.00000 -0.00001 0.00004 0.00002 0.00000 -0.00002 -0.00018 0.00018 -0.00014 0.00022 0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 -0.00003 0.00005 -0.00001 0.00008 0.00001 -0.00008 0.00000 -0.00009 -0.00050 -0.00060 -0.00055 -0.00085 -0.00095 -0.00090 -0.00004 -0.00009 -0.00005 -0.00010 -0.00004 0.00000 0.00000 0.00005 -0.00016 -0.00016 0.00001 -0.00003 -0.00020 -0.00014 -0.00012 -0.00001 0.00004 -0.00003 0.00015 -0.00005 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00007 0.00001 -0.00001 0.00005 -0.00002 0.00000 0.00001 0.00011 -0.00002 0.00008 -0.00006 0.00020 0.00005 0.00024 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00008 -0.00002 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00006 0.00001 -0.00007 -0.00001 -0.00003 0.00004 0.00014 0.00002 0.00003 -0.00010 0.00001 -0.00010 0.00019 0.00020 -0.00011 -0.00010 -0.00019 -0.00020 0.00011 0.00010 0.00126 0.00124 0.00114 0.00077 0.00076 0.00066 -0.00001 -0.00010 -0.00003 -0.00012 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00004 0.00010 0.00005 0.00049 0.00022 0.00040 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00007 0.00003 0.00007 0.00004 0.00000 -0.00014 0.00005 -0.00008 -0.00001 0.00013 -0.00001 0.00013 -0.00055 -0.00060 -0.00044 -0.00028 -0.00033 -0.00016 -0.00006 0.00000 -0.00002 0.00004 -0.00003 -0.00009 -0.00002 -0.00008 -0.00019 -0.00017 0.00013 0.00000 -0.00030 -0.00016 -0.00013 0.00003 0.00008 0.00002 0.00021 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00007 0.00002 0.00001 0.00008 -0.00003 0.00000 -0.00003 0.00009 0.00003 0.00008 -0.00010 0.00043 0.00023 0.00035 0.00003 0.00002 -0.00006 0.00000 0.00004 -0.00004 0.00005 0.00000 -0.00005 0.00002 -0.00003 0.00001 -0.00001 0.00004 -0.00003 0.00004 0.00017 -0.00020 0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00008 0.00004 -0.00011 -0.00001 -0.00005 0.00006 0.00019 0.00001 0.00000 0.00000 -0.00007 -0.00015 0.00030 0.00023 -0.00019 -0.00025 -0.00024 -0.00029 0.00025 0.00021 0.00171 0.00185 0.00168 0.00079 0.00093 0.00076 -0.00012 -0.00017 -0.00005 -0.00010 0.00009 0.00008 0.00002 0.00001 0.00006 -0.00002 0.00010 0.00003 0.00031 0.00040 0.00026 0.00035 0.00001 0.00002 0.00001 0.00002 0.00010 0.00007 0.00009 0.00006 -0.00003 -0.00008 0.00004 -0.00001 0.00000 0.00005 -0.00001 0.00004 -0.00106 -0.00120 -0.00099 -0.00113 -0.00128 -0.00107 -0.00011 -0.00009 -0.00007 -0.00006 -0.00007 -0.00008 -0.00002 -0.00003 2.53565 2.38443 2.68959 2.59357 2.76868 1.94274 1.94294 2.69429 2.72137 2.65599 2.86745 2.70663 2.70833 2.69574 2.06901 2.64024 2.07040 2.93302 2.64167 2.06736 2.06908 2.67153 2.06080 2.06609 2.08308 2.10130 2.07797 2.10689 2.09829 1.95006 1.93133 1.92087 2.07313 2.08053 2.12865 2.05966 2.14988 2.07328 2.05635 2.08481 2.14195 2.11472 2.07480 2.09367 2.10260 2.07281 2.10766 2.11004 2.10695 2.04705 2.07928 2.08947 2.11441 2.10384 2.08295 2.09639 2.11595 2.00174 2.16544 2.10689 2.11854 2.05770 1.99049 1.91619 1.90752 1.92373 1.85446 1.86649 0.00164 3.09917 -3.13191 -0.03438 -3.12352 0.00765 0.00990 3.14106 0.95638 3.12495 -1.11611 -1.19061 0.97796 3.02009 3.06669 -0.10421 -0.02958 3.08271 -3.09114 0.03742 0.00494 3.13350 0.03165 -3.10823 -3.08196 0.06135 2.04608 -1.30303 -1.12503 1.80904 0.01842 -3.13951 -3.10968 0.01558 -0.01625 3.13341 3.11164 -0.02188 -0.00921 3.13465 3.13065 -0.00868 -0.01665 3.12267 -3.14158 -0.00226 -0.62740 -2.79193 1.47503 2.72132 0.55680 -1.45943 -0.00843 -3.13892 3.12498 -0.00552 0.01201 -3.14030 -3.11815 0.01272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000020 0.002712 0.000577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.998632e-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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 15 15 3 10 5 13 15 24 25 6 7 8 10 9 11 12 16 12 17 15 14 18 19 14 20 21 22 23 1.3419 1.2619 1.4232 1.3725 1.4653 1.0281 1.0282 1.4257 1.44 1.4055 1.5173 1.4323 1.4332 1.4265 1.0949 1.3972 1.0956 1.5521 1.3979 1.094 1.0949 1.4137 1.0905 1.0933 1.1023 1.1119 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 5 15 15 24 3 3 6 5 5 8 5 5 9 6 6 12 7 7 12 2 2 6 7 7 14 8 8 9 3 3 14 11 11 13 4 4 4 10 10 22 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 15 15 15 5 13 13 24 25 25 6 7 7 8 10 10 9 11 11 12 16 16 12 17 17 6 15 15 14 18 18 9 19 19 14 20 20 13 21 21 10 22 23 22 23 23 119.0576 120.7114 120.2292 111.706 110.6435 110.038 118.7798 119.2043 121.9659 118.0098 123.1768 118.7927 117.8173 119.4509 122.7274 121.1633 118.8791 119.9576 120.4711 118.7609 120.7613 120.8939 120.7096 117.299 119.133 119.718 121.1474 120.5413 119.3419 120.1167 121.2308 114.6893 124.077 120.7167 121.3862 117.8942 114.0358 109.7894 109.293 110.2214 106.2569 106.9502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 13 13 1 1 5 5 24 24 24 25 25 25 3 3 7 7 3 3 6 6 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 16 16 7 7 17 17 2 2 2 6 6 6 7 7 18 18 3 3 20 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 5 5 5 5 13 13 13 13 15 15 15 15 15 15 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 14 6 7 6 7 14 20 14 20 10 22 23 10 22 23 8 10 8 10 9 11 9 11 12 16 12 16 2 15 2 15 12 17 12 17 14 18 14 18 9 19 9 19 8 19 8 19 4 22 23 4 22 23 13 21 13 21 11 21 11 0.0766 177.5561 -179.4347 -1.9552 -178.9507 0.4548 0.5525 179.9579 54.6985 178.9404 -64.0442 -68.2623 55.9795 172.9949 175.7149 -5.9612 -1.6917 176.6322 -177.1141 2.1395 0.2818 179.5354 1.8099 -178.0871 -176.5893 3.5137 117.2142 -74.6811 -64.4744 103.6304 1.055 -179.8814 -178.1724 0.8912 -0.9366 179.5277 178.2786 -1.2571 -0.5256 179.6068 179.3704 -0.4973 -0.9538 178.9128 -179.9985 -0.1319 -35.8869 -159.8967 84.5695 155.9852 31.9754 -83.5583 -0.4767 -179.8414 179.0521 -0.3126 0.6922 -179.9214 -178.6556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:12,14,9,11,8,13,15,7,6,10,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25O1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;;s3;s5;s5;s6;s7;s2s6;s7;s8s9;s3;s11s13;s4s10;s8;s9;s11;s12;s13;s14;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.103267 0.000000 1.249445 3.645403 0.000000 3.698025 2.812742 4.641511 0.000000 2.308092 3.374631 1.430201 4.743462 0.000000 2.763352 2.375420 2.483685 3.885818 1.428821 0.000000 3.587025 4.622355 2.457958 6.085800 1.418911 2.467883 0.000000 4.137101 3.129950 3.734558 4.689034 2.425755 1.376102 2.823516 0.000000 4.755896 5.043349 3.756627 6.619697 2.448742 2.820116 1.429310 2.429525 0.000000 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0.000000 4.841939 5.156623 3.761322 6.602995 2.459732 2.863828 1.432310 2.452063 0.000000 2.496230 1.261878 2.944226 2.531537 2.588907 1.517278 3.913268 2.516287 4.379139 0.000000 4.181226 5.963662 2.839515 6.801291 2.481380 3.800864 1.433182 4.280794 2.514983 5.069469 0.000000 5.025308 4.469639 4.235701 6.178737 2.813765 2.466855 2.456246 1.426525 1.397155 3.842021 3.782452 0.000000 2.359139 5.154598 1.372458 5.363291 2.424039 3.711425 2.818026 4.849601 4.248756 4.315629 2.443693 5.067359 0.000000 3.656417 6.092826 2.427769 6.552715 2.822060 4.247219 2.441115 5.083453 3.771678 5.212284 1.397948 4.895982 1.413675 0.000000 2.814350 2.449850 3.459206 1.465277 3.393036 2.621311 4.690579 3.558830 5.247051 1.552098 5.706780 4.792237 4.705511 5.695137 0.000000 4.812405 2.965973 4.604582 4.911008 3.419899 2.158825 3.943210 1.094881 3.439533 2.691635 5.375426 2.189431 5.819156 6.149777 3.674982 0.000000 5.815003 6.234666 4.645370 7.672190 3.451922 3.959425 2.182195 3.450304 1.095608 5.474516 2.745331 2.172147 4.898852 4.132384 6.305489 4.350675 0.000000 5.275103 6.925562 3.933468 7.845292 3.472640 4.691751 2.192104 4.936262 2.761755 6.048098 1.093988 4.150692 3.441396 2.175578 6.696944 6.015387 2.538189 0.000000 6.090791 5.199082 5.330168 7.013416 3.908508 3.448338 3.450087 2.182777 2.164716 4.698174 4.675028 1.094904 6.140591 5.879905 5.621945 2.509808 2.506906 4.863769 0.000000 2.518590 5.606289 2.079248 5.465048 3.377162 4.531108 3.906448 5.772595 5.335612 4.854282 3.454234 6.107951 1.090541 2.217064 5.083793 6.681128 5.984111 4.376572 7.190518 0.000000 4.511790 7.124825 3.395826 7.448841 3.914358 5.338888 3.446429 6.161901 4.683984 6.262059 2.177531 5.893135 2.154076 1.093329 6.675705 7.234215 4.871445 2.533221 6.833062 2.537026 0.000000 2.582178 3.316392 2.998801 2.110898 3.066374 2.726417 4.255845 3.761628 4.964394 2.192466 5.101376 4.767276 4.077000 5.010934 1.102333 4.131942 5.961810 6.077656 5.669373 4.456047 5.936043 0.000000 3.879943 2.895921 4.361036 2.111872 4.014332 3.030538 5.154349 3.560956 5.447016 2.147468 6.285578 4.783995 5.607825 6.457881 1.111915 3.432816 6.467869 7.194690 5.449651 6.076677 7.462607 1.779375 0.000000 3.800898 2.656657 4.884343 1.028138 5.084202 4.226551 6.483071 5.101723 7.058124 2.737863 7.465960 6.477641 6.092995 7.283291 2.078087 4.930671 8.146896 8.506336 7.233865 6.211411 8.211453 2.982012 2.456270 0.000000 2.621078 3.171156 3.834952 1.028228 4.450338 4.063268 5.858925 5.264484 6.733937 2.824237 6.579223 6.488016 4.841570 6.137694 2.065582 5.442137 7.790688 7.656663 7.410795 4.774677 6.957621 2.393592 2.974977 1.684867 0.000000 0.9505082 0.5375060 0.3730824 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= 167 167 167 167 167 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 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= 6105 NPrTT= 31720 LenC2= 5697 LenP2D= 19705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.44D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -683.864566167598 -683.866588051148 -0.002021883550 -683.824255493426 0.042332557722 -683.890398118025 -0.066142624599 -683.953810877089 -0.063412759063 -684.100861092720 -0.147050215632 -684.129041063482 -0.028179970762 -684.174476928115 -0.045435864633 -684.175397785002 -0.000920856887 -684.176345518426 -0.000947733423 -684.176439678483 -0.000094160058 -684.176459006359 -0.000019327876 -684.176462220941 -0.000003214581 -684.176617557631 -0.000155336690 -684.176617299983 0.000000257647 -684.176617650878 -0.000000350895 -684.176617812987 -0.000000162108 -684.176617895464 -0.000000082477 -684.176617901311 -0.000000005847 -684.176617901524 -0.000000000213 -684.176617901580 -0.000000000056 -684.176617901582 -0.000000000002 -684.176617902 22 6.817513398151e+02 -3.508238192483e+03 1.186241012886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.10408669e+00 -7.35892849e-01 3.86005105e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.083084239 0.041097839 -0.004511697 -0.038404101 0.001318206 -0.068312091 0.059503862 -0.034953651 0.000838918 0.009060753 -0.000692900 0.003291614 0.000157081 -0.009172509 -0.000075929 -0.002525875 0.027448664 0.000382365 0.010648038 -0.001622971 0.001064992 0.004233483 -0.018558232 -0.000783413 0.013021448 0.008219055 0.000997764 0.037146203 0.000994395 0.060818905 0.005226135 -0.020613429 -0.000226802 -0.012257240 -0.013778028 -0.000853606 0.024357110 0.007614424 0.000748141 -0.004598746 0.021327524 0.000330190 -0.010530609 0.006284987 0.019828610 -0.002912549 0.000407470 -0.000446678 0.003252202 -0.001354845 0.000105056 0.003522724 -0.001389267 0.000187855 0.001158563 -0.002291204 0.000044058 -0.005846486 -0.004729325 -0.000328482 0.000341030 0.000823645 0.000161306 -0.005464379 -0.008698805 -0.005278759 0.001349371 0.000384170 -0.003421615 -0.007304599 -0.008660730 -0.003156205 -0.000049179 0.010595516 -0.001404496 0.083084239 0.019737658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -684.194618563372 -684.194637068878 -0.000018505505 -684.194634335491 0.000002733386 -684.194637129328 -0.000002793837 -684.194637236024 -0.000000106696 -684.194637244732 -0.000000008708 -684.194637246369 -0.000000001638 -684.194637246485 -0.000000000115 -684.194637246482 0.000000000003 -684.194637246 9 6.809741551099e+02 -3.494339503530e+03 1.179856398181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 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 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 -18.765005 -18.747571 -14.147936 -13.961299 -9.987034 -9.981040 -9.968147 -9.956376 -9.946693 -9.942402 -9.941640 -9.936539 -9.935844 -9.934950 -9.919548 -1.021585 -0.943773 -0.845586 -0.799962 -0.789321 -0.752102 -0.722698 -0.707571 -0.633430 -0.617463 -0.609742 -0.573685 -0.517687 -0.511256 -0.489843 -0.463382 -0.445214 -0.440140 -0.436373 -0.426916 -0.422342 -0.406607 -0.392966 -0.384847 -0.372464 -0.357743 -0.352967 -0.346349 -0.338038 -0.329557 -0.314570 -0.296076 -0.261160 -0.255345 -0.221280 -0.204530 -0.199376 -0.166640 -0.114419 -0.077459 -0.063346 -0.036848 0.009386 0.057431 0.078127 0.087138 0.094337 0.098316 0.111214 0.114776 0.117858 0.130806 0.134635 0.154241 0.160934 0.168431 0.172155 0.179880 0.188472 0.198099 0.205274 0.218702 0.225786 0.239026 0.246173 0.253650 0.269222 0.272511 0.285317 0.292752 0.296406 0.307858 0.320973 0.325260 0.334692 0.335976 0.351147 0.352319 0.356489 0.365032 0.372245 0.377725 0.383326 0.388248 0.411737 0.413750 0.427266 0.435941 0.449635 0.470482 0.490034 0.507283 0.513895 0.522386 0.523047 0.535180 0.569471 0.585216 0.589433 0.601911 0.614964 0.619508 0.630556 0.649991 0.662395 0.693297 0.706280 0.735497 0.741017 0.788628 0.812381 0.834059 0.855484 0.868777 0.883512 0.892081 0.901840 0.930504 0.957615 0.969558 0.970261 0.991648 1.019705 1.024784 1.052472 1.095381 1.108944 1.126644 1.146544 1.147395 1.184383 1.208197 1.236090 1.239304 1.387372 1.411394 1.447513 1.460237 1.672643 1.744031 22.259485 22.428969 22.519615 22.531084 22.579165 22.586666 22.603982 22.650884 22.688840 22.704682 22.761819 31.420020 31.489600 41.529128 41.553839 29.118727 29.117062 22.045520 22.049459 15.955776 15.952444 15.954103 15.953520 15.955170 15.952444 15.954431 15.954163 15.955590 15.954663 15.957678 2.316517 2.618676 1.908710 1.681136 1.824448 1.864247 1.685071 1.735582 1.655352 1.609609 1.594997 1.565206 1.468817 1.588694 1.319476 1.561716 1.259721 1.278267 1.327717 1.837279 1.443004 1.568920 1.364647 1.681023 1.434740 1.627497 1.223900 1.526334 1.493831 1.677179 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13273 0.85894 0.97668 0.97979 0.87978 1.25133 1.15810 0.21072 0.44075 0.43431 1.13255 0.85913 0.97734 0.87148 1.22138 1.01952 1.12229 0.35607 0.36798 0.28066 1.15941 0.83074 0.86255 0.67794 0.96917 1.01190 1.02397 0.05872 0.09217 0.35065 1.15936 0.83110 0.84199 0.75271 0.96564 0.93276 1.16675 0.22452 0.17211 0.48320 1.17431 0.81371 0.75540 0.42252 0.94786 0.80140 0.84235 -0.07048 0.02852 0.20879 1.17434 0.81382 0.75763 0.41427 0.91007 0.92361 0.77301 -0.18466 -0.07429 0.19998 1.17434 0.81387 0.75807 0.41430 0.90319 0.93428 0.77731 -0.24348 -0.13417 0.20523 1.17440 0.81400 0.75398 0.57962 0.93505 0.92063 0.75057 0.15706 0.06148 0.23403 1.17437 0.81403 0.75224 0.57568 0.94410 0.90675 0.76434 0.16715 0.07338 0.23862 1.17471 0.81364 0.79205 0.40955 0.86278 0.68545 0.87635 0.09963 0.18970 0.03866 1.17435 0.81406 0.75050 0.55217 0.93171 0.91934 0.76780 0.15847 0.04176 0.24525 1.17441 0.81411 0.75646 0.53303 0.91025 0.94848 0.74611 -0.02887 0.14569 0.23312 1.17433 0.81416 0.76328 0.47533 0.86340 0.92671 0.81583 0.07394 0.15703 0.20723 1.17437 0.81417 0.75512 0.51880 0.91972 0.93871 0.76400 0.05057 -0.01575 0.23946 1.17434 0.81420 0.73608 0.61828 0.87317 0.88029 0.88288 0.17704 0.18124 0.13096 0.51260 0.22265 0.51395 0.24276 0.51328 0.23322 0.51443 0.24639 0.50770 0.21089 0.51179 0.25146 0.51426 0.24669 0.50914 0.26583 0.49932 0.21795 0.49864 0.21193 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 O O N N C C C C C C C C C C C H H H H H H H H H H -0.323137 -0.208410 -0.037215 -0.530132 0.075610 0.292221 0.397060 -0.380829 -0.410644 0.057474 -0.355416 -0.232799 -0.271240 -0.159181 -0.468482 0.264755 0.243295 0.253502 0.239187 0.281406 0.236748 0.239045 0.225027 0.282724 0.289430 0.00000 2.47407436e+00 -5.77577566e-01 5.79502937e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2885 -1.4681 1.4729 6.6234 -84.7072 -74.3162 -96.5075 5.4033 0.6573 -2.0495 0.4698 10.8608 -11.3305 5.4033 0.6573 -2.0495 85.0202 -8.0746 -25.0284 25.8300 -2.9062 -13.0041 20.9457 0.5104 -9.2066 13.8486 -2268.3997 -1127.9836 -272.6921 65.5564 126.9085 58.0700 -39.2842 32.0447 -66.5123 -549.5032 -547.0319 -290.1123 -72.6873 23.4298 27.9930 0 -684.1946372 9.646E-9 3.958E-5 0.3492499,8.074735,-8.4239848,4.0172372,0.4886658,-1.5237764 C01 [X(C11H10N2O2)] 2.4740744 -0.5775776 0.5795029 @ 0.000063951 -0.000026984 0.000031391 0.000069325 0.000011360 0.000099520 -0.000084158 0.000080532 -0.000071603 0.000065437 -0.000023083 -0.000081812 -0.000007359 0.000008641 0.000014566 0.000037221 -0.000032637 0.000021089 0.000010031 -0.000044875 0.000009838 -0.000010311 0.000002647 0.000003762 0.000012103 0.000009752 0.000009638 -0.000141266 0.000004456 -0.000128104 -0.000000152 0.000017010 -0.000003472 -0.000005614 -0.000008219 0.000003077 -0.000032556 -0.000011824 0.000005264 0.000042860 -0.000018891 0.000008383 -0.000031322 0.000110136 -0.000024479 -0.000004050 0.000002698 0.000006974 -0.000005911 -0.000012299 0.000007424 0.000007333 -0.000012204 0.000002847 -0.000004032 -0.000006823 0.000014372 0.000020261 -0.000014271 -0.000006118 0.000011109 -0.000014263 -0.000003216 -0.000014638 -0.000010445 -0.000000156 -0.000002690 -0.000018808 0.000015316 0.000018376 0.000027352 0.000043617 -0.000013950 -0.000018956 0.000021883 192.1298999999999 AuxInfo=1/0/N:12,14,9,11,8,13,15,7,6,10,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25O1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;;s3;s5;s5;s6;s7;s2s6;s7;s8s9;s3;s11s13;s4s10;s8;s9;s11;s12;s13;s14;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000298466 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:12,14,9,11,8,13,15,7,6,10,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25O1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;;s3;s5;s5;s6;s7;s2s6;s7;s8s9;s3;s11s13;s4s10;s8;s9;s11;s12;s13;s14;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5337.inp" -scrdir="/scratch/" chk=000298466-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000298466 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000155 0.000046 0.042896 0.010362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.719949e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 949.3143642294 170 400 170 53 53 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 0 192.1298999999999 AuxInfo=1/0/N:12,14,9,11,8,13,15,7,6,10,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25O1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;;s3;s5;s5;s6;s7;s2s6;s7;s8s9;s3;s11s13;s4s10;s8;s9;s11;s12;s13;s14;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.190239 0.000000 1.341910 3.814574 0.000000 3.176853 2.901398 4.223167 0.000000 2.383565 3.528991 1.423206 4.530652 0.000000 2.762434 2.420866 2.451954 3.872705 1.425742 0.000000 3.690154 4.799747 2.469663 5.914553 1.440047 2.506072 0.000000 4.165172 3.101270 3.723050 4.890740 2.426976 1.405477 2.848466 0.000000 4.841939 5.156622 3.761321 6.602995 2.459732 2.863827 1.432310 2.452062 0.000000 2.496229 1.261878 2.944226 2.531538 2.588906 1.517278 3.913268 2.516287 4.379139 0.000000 4.181226 5.963662 2.839515 6.801291 2.481380 3.800864 1.433182 4.280794 2.514984 5.069468 0.000000 5.025308 4.469639 4.235700 6.178737 2.813764 2.466855 2.456245 1.426525 1.397153 3.842021 3.782452 0.000000 2.359139 5.154598 1.372458 5.363291 2.424039 3.711425 2.818026 4.849601 4.248756 4.315628 2.443693 5.067358 0.000000 3.656416 6.092825 2.427769 6.552715 2.822060 4.247219 2.441115 5.083453 3.771678 5.212284 1.397947 4.895981 1.413674 0.000000 2.814349 2.449850 3.459205 1.465277 3.393035 2.621311 4.690578 3.558830 5.247050 1.552098 5.706780 4.792237 4.705511 5.695136 0.000000 4.812405 2.965973 4.604582 4.911009 3.419899 2.158826 3.943210 1.094881 3.439533 2.691635 5.375426 2.189432 5.819156 6.149777 3.674982 0.000000 5.815003 6.234666 4.645369 7.672191 3.451922 3.959425 2.182195 3.450304 1.095609 5.474516 2.745331 2.172147 4.898852 4.132384 6.305489 4.350675 0.000000 5.275103 6.925562 3.933468 7.845292 3.472640 4.691751 2.192104 4.936262 2.761756 6.048097 1.093988 4.150692 3.441396 2.175578 6.696943 6.015387 2.538189 0.000000 6.090791 5.199082 5.330167 7.013417 3.908507 3.448338 3.450087 2.182777 2.164716 4.698174 4.675028 1.094904 6.140591 5.879904 5.621945 2.509808 2.506906 4.863769 0.000000 2.518589 5.606288 2.079248 5.465047 3.377162 4.531108 3.906448 5.772595 5.335612 4.854281 3.454234 6.107950 1.090541 2.217064 5.083791 6.681128 5.984111 4.376572 7.190518 0.000000 4.511790 7.124824 3.395826 7.448841 3.914358 5.338887 3.446428 6.161900 4.683984 6.262059 2.177530 5.893134 2.154076 1.093329 6.675704 7.234215 4.871444 2.533221 6.833061 2.537027 0.000000 2.582178 3.316392 2.998801 2.110898 3.066373 2.726416 4.255845 3.761628 4.964393 2.192466 5.101376 4.767275 4.077000 5.010933 1.102333 4.131943 5.961809 6.077656 5.669372 4.456047 5.936042 0.000000 3.879943 2.895921 4.361037 2.111872 4.014332 3.030538 5.154349 3.560957 5.447015 2.147469 6.285578 4.783995 5.607826 6.457881 1.111916 3.432817 6.467869 7.194690 5.449650 6.076677 7.462607 1.779376 0.000000 3.800898 2.656658 4.884343 1.028138 5.084202 4.226551 6.483071 5.101724 7.058124 2.737864 7.465961 6.477641 6.092995 7.283290 2.078087 4.930672 8.146897 8.506336 7.233865 6.211411 8.211453 2.982012 2.456270 0.000000 2.621077 3.171157 3.834952 1.028228 4.450337 4.063268 5.858925 5.264484 6.733936 2.824237 6.579223 6.488016 4.841570 6.137693 2.065581 5.442137 7.790687 7.656663 7.410794 4.774676 6.957620 2.393592 2.974977 1.684867 0.000000 C11H10N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:12,14,9,11,8,13,15,7,6,10,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25O1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;;s3;s5;s5;s6;s7;s2s6;s7;s8s9;s3;s11s13;s4s10;s8;s9;s11;s12;s13;s14;s15;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9505083 0.5375061 0.3730825 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= 6105 NPrTT= 31720 LenC2= 5697 LenP2D= 19705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.44D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -683.884819952427 -683.863928279873 0.020891672554 -683.591599353092 0.272328926781 -682.307568113201 1.284031239890 -682.307532933308 0.000035179893 -681.616153501929 0.691379431380 -682.601957496485 -0.985803994556 -674.580706309954 8.021251186531 -683.376545234166 -8.795838924212 -684.028882734793 -0.652337500627 -683.917083541371 0.111799193422 -683.772780377807 0.144303163564 -684.180103200961 -0.407322823155 -684.187722026168 -0.007618825206 -684.194238509764 -0.006516483596 -684.194573457730 -0.000334947966 -684.194602513490 -0.000029055759 -684.194613011340 -0.000010497851 -684.194613476983 -0.000000465643 -684.194613641949 -0.000000164966 -684.194613652310 -0.000000010361 -684.194613656690 -0.000000004380 -684.194613658145 -0.000000001455 -684.194613658501 -0.000000000357 -684.194613658480 0.000000000021 -684.194613658 25 6.809742448117e+02 -3.494339707460e+03 1.179856484760e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147919. 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= 14535 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= 7.95D-15 1.28D-09 XBig12= 9.13D+02 2.10D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.95D-15 1.28D-09 XBig12= 7.92D+02 6.30D+00. 75 vectors produced by pass 2 Test12= 7.95D-15 1.28D-09 XBig12= 2.38D+00 1.47D-01. 75 vectors produced by pass 3 Test12= 7.95D-15 1.28D-09 XBig12= 1.73D-03 4.14D-03. 59 vectors produced by pass 4 Test12= 7.95D-15 1.28D-09 XBig12= 2.75D-07 4.06D-05. 9 vectors produced by pass 5 Test12= 7.95D-15 1.28D-09 XBig12= 3.05D-11 4.78D-07. 2 vectors produced by pass 6 Test12= 7.95D-15 1.28D-09 XBig12= 3.47D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 370 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.928 -0.551 174.042 -8.915 -1.841 71.747 492.433 30.570 402.197 -54.173 -8.887 128.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1347.200S 2018-04-19T02:34:34.000+02:00 -18.76501 -18.74757 -14.14794 -13.96130 -9.98703 -9.98104 -9.96814 -9.95638 -9.94669 -9.94239 -9.94164 -9.93654 -9.93585 -9.93495 -9.91955 -1.02159 -0.94378 -0.84559 -0.79996 -0.78932 -0.75210 -0.72270 -0.70757 -0.63343 -0.61746 -0.60974 -0.57368 -0.51769 -0.51126 -0.48984 -0.46338 -0.44521 -0.44014 -0.43637 -0.42692 -0.42234 -0.40661 -0.39296 -0.38485 -0.37246 -0.35774 -0.35297 -0.34635 -0.33804 -0.32956 -0.31457 -0.29608 -0.26116 -0.25534 -0.22128 -0.20453 -0.19938 -0.16664 -0.11442 -0.07746 -0.06334 -0.03685 0.00939 0.05743 0.07813 0.08714 0.09434 0.09832 0.11121 0.11478 0.11786 0.13081 0.13462 0.15424 0.16094 0.16843 0.17215 0.17988 0.18848 0.19810 0.20526 0.21870 0.22578 0.23905 0.24618 0.25364 0.26921 0.27251 0.28532 0.29274 0.29642 0.30786 0.32098 0.32526 0.33470 0.33598 0.35114 0.35232 0.35647 0.36503 0.37223 0.37772 0.38333 0.38827 0.41171 0.41375 0.42726 0.43595 0.44963 0.47046 0.49001 0.50727 0.51387 0.52235 0.52302 0.53518 0.56945 0.58520 0.58944 0.60191 0.61497 0.61951 0.63055 0.65000 0.66240 0.69333 0.70626 0.73549 0.74100 0.78864 0.81240 0.83405 0.85549 0.86877 0.88353 0.89208 0.90184 0.93052 0.95763 0.96958 0.97025 0.99165 1.01972 1.02479 1.05248 1.09542 1.10897 1.12667 1.14656 1.14740 1.18440 1.20818 1.23609 1.23931 1.38738 1.41137 1.44751 1.46021 1.67264 1.74404 22.25949 22.42898 22.51962 22.53109 22.57917 22.58667 22.60398 22.65089 22.68884 22.70469 22.76182 31.42001 31.48960 41.52913 41.55384 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 O O N N C C C C C C C C C C C H H H H H H H H H H -0.323161 -0.208374 -0.037143 -0.530142 0.075513 0.292248 0.397060 -0.380818 -0.410620 0.057384 -0.355414 -0.232836 -0.271171 -0.159162 -0.468418 0.264758 0.243288 0.253500 0.239202 0.281379 0.236729 0.239030 0.225010 0.282725 0.289434 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 O O N N C C C C C C C C C C C -0.323161 -0.208374 -0.037143 0.042017 0.075513 0.292248 0.397060 -0.116060 -0.167333 0.057384 -0.101914 0.006366 0.010208 0.077567 -0.004379 0.00000 2.50001266e+00 3.36532953e-01 -6.53771937e-01 2.01928488e+02 -5.51387011e-01 1.74042142e+02 -8.91512584e+00 -1.84149331e+00 7.17471954e+01 -13.7657 -6.5804 0.0006 0.0007 0.0010 7.0355 35.7542 60.8231 83.4725 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 35.7415 60.8087 83.4679 141.5339 169.4324 207.3000 245.6704 256.3388 283.5405 292.9138 321.5766 350.9503 467.6069 469.3654 480.7956 519.7395 536.3158 557.3452 588.4815 614.9628 637.3032 714.5863 746.9725 767.0520 770.7131 788.5161 811.9764 825.2108 870.2753 877.7128 904.9560 929.7853 962.0458 988.7136 1035.2601 1037.4228 1076.8069 1121.4645 1127.1489 1147.4459 1176.0852 1182.2138 1214.9570 1238.0757 1259.6111 1308.4765 1314.9932 1340.6676 1383.4642 1408.9479 1410.8989 1428.4398 1443.7298 1519.0946 1553.9612 1585.8675 1591.3127 1609.6681 1654.8954 2958.8205 3069.7280 3136.2944 3150.2167 3155.4967 3168.1002 3177.5397 3211.8180 3427.7213 3546.1785 6.1181 3.6876 4.5790 5.8587 4.6370 3.2258 3.8851 2.6525 4.5371 2.3064 2.3126 5.8358 3.6774 4.9626 4.6243 4.6139 5.6933 3.6018 7.3833 4.0541 3.2327 2.8089 2.4596 2.4513 1.4830 5.1621 2.5248 2.3710 1.5316 1.4347 2.2695 2.2795 1.3286 1.3630 3.5250 3.2785 1.9382 2.6727 1.6732 1.5078 1.3765 1.3857 2.7507 2.6943 2.0347 1.4198 2.5410 1.2527 2.6626 2.0539 7.2538 1.1060 2.4213 4.4112 5.3700 6.9919 9.4328 6.9702 1.0819 1.0673 1.0934 1.0868 1.0922 1.0885 1.0993 1.0960 1.0961 1.0452 1.0951 0.0046 0.0080 0.0188 0.0691 0.0784 0.0817 0.1382 0.1027 0.2149 0.1166 0.1409 0.4235 0.4738 0.6441 0.6298 0.7343 0.9648 0.6592 1.5065 0.9033 0.7736 0.8451 0.8086 0.8498 0.5190 1.8910 0.9808 0.9513 0.6834 0.6512 1.0951 1.1610 0.7245 0.7851 2.2259 2.0789 1.3241 1.9805 1.2525 1.1697 1.1218 1.1411 2.3923 2.4333 1.9020 1.4323 2.5888 1.3266 3.0025 2.4023 8.5076 1.3297 2.9735 5.9976 7.6401 10.3605 14.0735 10.6407 1.7458 5.5050 6.0708 6.2985 6.3863 6.3857 6.5010 6.5201 6.6622 7.2353 8.1139 0.2612 1.0637 0.6142 1.8282 4.0893 1.8825 14.2962 19.5028 28.4325 41.4984 11.1062 5.4997 1.2601 6.1322 2.6892 3.3711 1.4704 2.6283 2.8902 2.2798 0.4651 91.1479 17.5692 150.9664 49.6515 4.6252 119.2902 162.7109 21.6515 1.7271 5.3717 8.4228 1.0498 1.3108 5.1845 1.5280 1.4564 4.5510 5.2115 10.1741 4.5965 28.4904 73.1412 16.8806 3.9180 6.7571 6.9190 4.3423 25.3922 12.8240 5.5548 12.5915 8.3321 13.8888 12.6183 21.7132 136.9618 2.3105 49.7983 22.9881 23.6734 1.1564 7.4235 1.2504 17.3111 11.5851 0.0503 4.0905 3.1645 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.03 0.05 0.17 -0.12 0.23 -0.14 -0.04 0.02 0.03 0.24 -0.27 0.00 -0.03 0.01 0.02 0.00 0.04 0.07 -0.02 -0.01 -0.03 0.04 0.04 0.13 0.01 -0.02 0.03 -0.02 0.09 -0.02 -0.05 -0.04 -0.13 0.04 0.01 0.12 -0.07 -0.01 -0.07 -0.08 -0.04 -0.16 0.10 -0.09 -0.02 0.05 0.05 0.18 0.02 -0.04 0.00 -0.05 -0.06 -0.18 0.07 0.01 0.18 -0.09 0.00 -0.06 -0.10 -0.05 -0.24 0.20 0.00 0.02 -0.04 -0.18 -0.06 0.11 -0.33 -0.12 0.39 -0.16 0.13 0.06 -0.02 0.21 -0.08 -0.02 -0.05 0.04 -0.01 0.09 -0.11 0.19 -0.15 0.01 -0.01 0.04 0.00 -0.03 0.08 -0.01 0.00 -0.04 -0.02 -0.03 0.07 -0.03 0.01 -0.05 0.01 -0.05 0.02 0.00 0.01 -0.12 -0.04 -0.01 0.01 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