Gaussian 09 GINC-KIMIK2133 CBGUSER 000011512 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 96.0856 0 1 AuxInfo=1/0/N:7,8,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)/rA:26CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s4;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21225.inp" -scrdir="/scratch/" chk=000011512.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000011512 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 6 9 4 10 11 5 12 13 7 14 15 8 16 17 18 19 20 21 22 23 24 25 26 1.5448 1.5449 1.5318 1.0978 1.531 1.0977 1.0978 1.5311 1.0976 1.0978 1.5216 1.0944 1.0959 1.5215 1.0958 1.0941 1.0951 1.0936 1.0937 1.0944 1.0946 1.0947 1.0947 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 6 1 1 1 4 4 10 1 1 1 5 5 12 2 2 2 7 7 14 3 3 3 8 8 16 1 1 1 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 6 9 6 9 9 4 10 11 10 11 11 5 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 108.9712 111.5951 108.2892 111.6109 108.1643 108.0928 113.7916 109.559 108.852 109.309 108.4806 106.5936 113.7902 109.0901 109.2745 108.6869 109.1505 106.5996 111.3355 110.7308 109.8793 108.028 109.2768 107.4885 111.3324 109.8587 110.9311 109.5274 107.5708 107.5161 111.165 111.6542 111.6549 108.07 108.2454 105.8142 110.2518 111.0131 110.9946 108.0489 108.1013 108.3249 111.034 110.2631 110.9806 108.0839 108.319 108.053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 6 9 9 9 2 2 2 6 6 6 9 9 9 2 2 2 3 3 3 9 9 9 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 10 11 4 10 11 4 10 11 5 12 13 5 12 13 5 12 13 18 19 20 18 19 20 18 19 20 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 -173.3607 63.9465 -52.2566 62.9335 -59.7593 -175.9624 -55.9216 -178.6144 65.1824 177.1454 55.605 -60.5808 -59.1582 179.3014 63.1157 59.6272 -61.9132 -178.0989 63.1132 -57.6564 -175.8926 -59.0868 -179.8564 61.9073 -177.9148 61.3156 -56.9206 176.8987 -62.8967 55.6929 -60.2714 59.9332 178.5228 55.5876 175.7922 -65.6182 178.9325 -59.5617 59.1731 -59.3033 62.2024 -179.0627 56.5904 178.0961 -63.169 179.8634 -60.4342 60.1074 58.0761 177.7786 -61.6799 -58.5794 61.123 -178.3355 -60.3564 179.8765 60.1824 177.9451 58.1779 -61.5161 61.3762 -58.391 -178.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17242 LenC2= 3427 LenP2D= 12004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.99D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00268 0.00292 0.00355 0.00433 0.00449 0.00480 0.03239 0.03439 0.03547 0.03576 0.03606 0.04715 0.04738 0.04780 0.04868 0.04923 0.05147 0.05339 0.05529 0.05532 0.05546 0.05607 0.05612 0.08348 0.08387 0.08741 0.08788 0.12196 0.12218 0.12498 0.12551 0.15828 0.15953 0.16000 0.16000 0.16000 0.16007 0.16013 0.16055 0.16275 0.17000 0.18386 0.21900 0.21919 0.23071 0.23797 0.28647 0.29258 0.29335 0.29592 0.29864 0.30219 0.32981 0.33339 0.33929 0.33930 0.33956 0.34026 0.34078 0.34148 0.34218 0.34270 0.34283 0.34284 0.34295 0.34309 0.34321 0.34367 0.34431 0.34519 0.36159 RFO step: Lambda=-5.17382957D-08. 1 2 3 0.00196784 0.00000231 0.00000000 0.00000196 0.00000008 0.00000008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.93648 2.93652 2.92628 2.10337 2.92215 2.10030 2.09910 2.92223 2.09908 2.10030 2.91883 2.09293 2.09702 2.91880 2.09705 2.09293 2.09386 2.08744 2.08744 2.08948 2.09106 2.09117 2.09117 2.08948 2.09107 1.91969 1.94935 1.87837 1.94912 1.87834 1.88586 2.01062 1.90214 1.89501 1.90592 1.89110 1.85257 2.01062 1.89504 1.90208 1.89123 1.90587 1.85251 1.96423 1.92035 1.90443 1.90371 1.91119 1.85685 1.96426 1.90465 1.92008 1.91120 1.90369 1.85687 1.92666 1.94860 1.94843 1.88246 1.88243 1.87235 1.94688 1.93793 1.93619 1.88176 1.88113 1.87714 1.93624 1.94690 1.93786 1.88110 1.87714 1.88177 -2.99785 1.13663 -0.87405 1.11086 -1.03784 -3.04852 -0.95631 -3.10502 1.16748 3.00276 0.87877 -1.13183 -1.10582 3.05338 1.04278 0.96121 -1.16278 3.10980 1.08247 -1.01131 -3.10708 -1.07548 3.11393 1.01816 -3.13801 1.05139 -1.04437 3.06136 -1.09490 0.93617 -1.07512 1.05180 3.08287 0.93545 3.06238 -1.18974 -3.05727 -0.93189 1.09918 -0.93123 1.19416 -3.05796 1.07933 -3.07847 -1.04740 3.13817 -1.04563 1.04078 1.00184 3.10122 -1.09556 -1.02366 1.07572 -3.12106 -1.04084 -3.13826 1.04556 3.12068 1.02327 -1.07610 1.09516 -1.00226 -3.10162 0.00005 0.00002 -0.00007 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00003 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00007 -0.00001 0.00007 -0.00002 0.00002 0.00010 0.00000 -0.00001 0.00012 -0.00001 -0.00001 0.00012 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00020 0.00003 0.00000 0.00006 -0.00001 0.00012 0.00008 0.00003 -0.00011 0.00002 -0.00004 0.00001 0.00012 -0.00014 0.00002 -0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00004 0.00002 -0.00003 0.00002 -0.00004 0.00000 0.00004 0.00007 -0.00003 0.00001 0.00002 0.00005 -0.00013 0.00001 0.00010 0.00002 -0.00007 -0.00006 -0.00001 0.00000 0.00000 0.00015 -0.00006 -0.00002 -0.00008 -0.00038 -0.00048 -0.00045 -0.00033 -0.00044 -0.00040 -0.00049 -0.00060 -0.00056 0.00043 0.00052 0.00057 0.00036 0.00045 0.00050 0.00054 0.00062 0.00068 -0.00051 -0.00057 -0.00039 -0.00032 -0.00038 -0.00020 -0.00042 -0.00048 -0.00030 -0.00026 -0.00025 -0.00023 -0.00014 -0.00014 -0.00011 -0.00015 -0.00014 -0.00011 -0.00031 -0.00037 -0.00034 -0.00045 -0.00051 -0.00048 -0.00044 -0.00050 -0.00047 -0.00008 -0.00009 -0.00003 -0.00008 -0.00010 -0.00003 -0.00011 -0.00013 -0.00006 0.00032 0.00040 0.00040 0.00038 0.00046 0.00045 0.00036 0.00044 0.00043 0.00012 0.00013 -0.00022 -0.00005 -0.00002 -0.00003 0.00003 -0.00008 0.00004 -0.00002 -0.00009 0.00000 0.00000 -0.00008 0.00000 -0.00001 -0.00006 0.00007 0.00005 0.00005 0.00000 0.00002 0.00003 0.00005 -0.00001 -0.00002 0.00003 -0.00001 0.00022 0.00003 -0.00027 0.00001 -0.00005 0.00009 -0.00013 0.00003 0.00005 0.00007 0.00003 0.00000 -0.00005 -0.00013 0.00009 -0.00006 -0.00002 0.00007 -0.00009 -0.00001 0.00013 -0.00011 -0.00003 0.00008 -0.00001 -0.00006 0.00014 -0.00007 -0.00010 -0.00002 0.00007 0.00009 0.00003 -0.00006 -0.00004 0.00000 0.00002 0.00002 0.00006 -0.00002 -0.00007 0.00000 0.00003 0.00005 0.00001 -0.00210 -0.00189 -0.00198 -0.00239 -0.00219 -0.00227 -0.00207 -0.00187 -0.00196 -0.00019 -0.00020 -0.00031 -0.00001 -0.00001 -0.00013 -0.00019 -0.00019 -0.00031 -0.00122 -0.00120 -0.00116 -0.00138 -0.00136 -0.00132 -0.00138 -0.00136 -0.00132 -0.00062 -0.00079 -0.00061 -0.00078 -0.00095 -0.00077 -0.00078 -0.00094 -0.00076 -0.00030 -0.00041 -0.00021 -0.00025 -0.00036 -0.00016 -0.00025 -0.00035 -0.00016 -0.00054 -0.00057 -0.00052 -0.00041 -0.00045 -0.00040 -0.00051 -0.00054 -0.00049 0.00119 0.00121 0.00124 0.00131 0.00133 0.00136 0.00118 0.00120 0.00123 0.00011 0.00013 -0.00015 -0.00006 0.00005 -0.00004 0.00005 0.00002 0.00005 -0.00003 0.00003 -0.00001 -0.00001 0.00004 -0.00003 -0.00002 -0.00007 0.00008 0.00006 0.00007 0.00001 0.00003 0.00003 0.00007 0.00001 -0.00022 0.00006 -0.00001 0.00028 0.00002 -0.00015 0.00010 -0.00002 -0.00001 -0.00011 -0.00001 0.00006 0.00019 -0.00011 0.00002 -0.00010 -0.00010 0.00010 -0.00004 -0.00003 0.00004 -0.00009 -0.00004 0.00017 -0.00009 -0.00006 0.00010 -0.00005 -0.00005 0.00017 0.00001 -0.00013 0.00000 0.00010 0.00014 -0.00010 -0.00004 0.00006 0.00002 -0.00005 -0.00004 0.00005 -0.00002 -0.00007 0.00015 -0.00003 0.00003 -0.00006 -0.00247 -0.00238 -0.00242 -0.00272 -0.00262 -0.00267 -0.00256 -0.00247 -0.00252 0.00024 0.00032 0.00026 0.00036 0.00044 0.00037 0.00035 0.00043 0.00037 -0.00173 -0.00177 -0.00155 -0.00170 -0.00174 -0.00152 -0.00180 -0.00184 -0.00162 -0.00088 -0.00104 -0.00083 -0.00093 -0.00109 -0.00088 -0.00092 -0.00108 -0.00088 -0.00061 -0.00078 -0.00055 -0.00070 -0.00087 -0.00064 -0.00069 -0.00086 -0.00063 -0.00062 -0.00067 -0.00055 -0.00049 -0.00054 -0.00043 -0.00062 -0.00067 -0.00056 0.00151 0.00161 0.00163 0.00169 0.00178 0.00181 0.00154 0.00164 0.00166 2.93658 2.93665 2.92613 2.10331 2.92220 2.10025 2.09915 2.92225 2.09913 2.10026 2.91887 2.09292 2.09701 2.91884 2.09702 2.09292 2.09379 2.08752 2.08750 2.08955 2.09107 2.09120 2.09120 2.08955 2.09107 1.91947 1.94941 1.87836 1.94940 1.87836 1.88571 2.01071 1.90212 1.89500 1.90581 1.89109 1.85262 2.01081 1.89493 1.90210 1.89113 1.90577 1.85261 1.96419 1.92032 1.90447 1.90362 1.91115 1.85701 1.96417 1.90458 1.92018 1.91115 1.90364 1.85704 1.92667 1.94847 1.94843 1.88255 1.88257 1.87224 1.94684 1.93799 1.93621 1.88171 1.88109 1.87719 1.93622 1.94684 1.93801 1.88107 1.87718 1.88171 -3.00032 1.13426 -0.87647 1.10815 -1.04046 -3.05119 -0.95888 -3.10749 1.16497 3.00300 0.87909 -1.13157 -1.10546 3.05381 1.04315 0.96156 -1.16235 3.11017 1.08074 -1.01309 -3.10863 -1.07718 3.11218 1.01664 -3.13981 1.04955 -1.04599 3.06048 -1.09594 0.93534 -1.07605 1.05071 3.08199 0.93453 3.06130 -1.19062 -3.05788 -0.93267 1.09863 -0.93192 1.19329 -3.05860 1.07864 -3.07933 -1.04804 3.13756 -1.04630 1.04023 1.00135 3.10067 -1.09598 -1.02428 1.07505 -3.12161 -1.03934 -3.13665 1.04719 3.12237 1.02505 -1.07429 1.09670 -1.00062 -3.09996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000012 0.008610 0.001968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.755412e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 3 6 9 4 10 11 5 12 13 7 14 15 8 16 17 18 19 20 21 22 23 24 25 26 1.5539 1.5539 1.5485 1.1131 1.5463 1.1114 1.1108 1.5464 1.1108 1.1114 1.5446 1.1075 1.1097 1.5446 1.1097 1.1075 1.108 1.1046 1.1046 1.1057 1.1065 1.1066 1.1066 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 6 1 1 1 4 4 10 1 1 1 5 5 12 2 2 2 7 7 14 3 3 3 8 8 16 1 1 1 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 6 9 6 9 9 4 10 11 10 11 11 5 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 109.9902 111.6893 107.6228 111.6763 107.6208 108.0516 115.1999 108.9847 108.5764 109.2012 108.352 106.1443 115.2001 108.5779 108.9814 108.3595 109.1983 106.1411 112.5419 110.0277 109.1158 109.0744 109.5031 106.3894 112.5439 109.1281 110.0124 109.5038 109.0733 106.3908 110.3895 111.6468 111.637 107.8568 107.8553 107.2775 111.548 111.035 110.9353 107.8168 107.7806 107.5524 110.9387 111.5492 111.0312 107.7791 107.5524 107.8176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 6 9 9 9 2 2 2 6 6 6 9 9 9 2 2 2 3 3 3 9 9 9 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 10 11 4 10 11 4 10 11 5 12 13 5 12 13 5 12 13 18 19 20 18 19 20 18 19 20 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 -171.7639 65.1243 -50.0793 63.6478 -59.464 -174.6676 -54.7927 -177.9046 66.8919 172.0453 50.3497 -64.8491 -63.3589 174.9455 59.7467 55.073 -66.6226 178.1785 62.0209 -57.944 -178.0225 -61.6202 178.4148 58.3364 -179.7947 60.2404 -59.8381 175.4032 -62.7329 53.6387 -61.6001 60.2638 176.6354 53.5975 175.4614 -68.167 -175.1688 -53.3934 62.9783 -53.3553 68.4201 -175.2083 61.8411 -176.3835 -60.0119 179.804 -59.9104 59.6322 57.4011 177.6867 -62.7707 -58.6516 61.634 -178.8234 -59.636 -179.809 59.9062 178.802 58.629 -61.6557 62.7479 -57.4251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.0856 AuxInfo=1/0/N:7,8,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)/rA:26CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s4;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.544806 0.000000 1.544888 2.514917 0.000000 2.576542 1.530992 3.906813 0.000000 2.576655 3.909718 1.531070 5.142346 0.000000 1.531798 2.544536 2.544842 3.099584 3.062655 0.000000 3.916661 2.520814 5.027648 1.521643 6.407600 4.505444 0.000000 3.917293 5.033115 2.520729 6.410406 1.521520 4.453245 7.537642 0.000000 1.097827 2.157791 2.156234 2.774407 2.801205 2.143857 4.169888 4.208250 0.000000 2.174098 1.097684 2.776109 2.158757 4.219033 2.783054 2.759791 5.175482 3.066798 0.000000 2.165061 1.097780 2.669085 2.148153 4.109422 3.482482 2.709694 5.043378 2.508481 1.760196 0.000000 2.168077 2.699496 1.097600 4.108889 2.150757 3.485574 5.037257 2.742340 2.488000 3.075210 2.386606 0.000000 2.170609 2.743431 1.097812 4.209793 2.156887 2.806296 5.165508 2.728026 3.063166 2.549885 2.984032 1.760223 0.000000 2.861280 2.174338 4.292142 1.094372 5.390994 2.799373 2.131613 6.731025 3.162092 2.502562 3.064887 4.733234 4.495834 0.000000 2.793352 2.164678 4.174526 1.095854 5.238354 3.428634 2.148786 6.572107 2.541068 3.067099 2.515931 4.280184 4.721259 1.766166 0.000000 2.822687 4.214801 2.164441 5.269309 1.095796 3.421507 6.591896 2.151833 2.601937 4.762766 4.327844 2.495743 3.065515 5.577932 5.134264 0.000000 2.835451 4.260452 2.176741 5.363762 1.094131 2.727815 6.709188 2.125385 3.163339 4.460386 4.703456 3.069119 2.524088 5.390340 5.520543 1.766236 0.000000 2.181071 2.829875 2.798162 3.518152 3.407775 1.095132 4.719209 4.573257 3.066994 2.623406 3.800111 3.794506 2.614482 3.122028 4.112713 4.041088 2.964683 0.000000 2.186030 2.793509 3.505364 2.760314 4.067804 1.093622 4.168614 5.506596 2.507065 3.122059 3.810711 4.329827 3.804443 2.169338 3.010917 4.261791 3.728725 1.771525 0.000000 2.186071 3.504092 2.827189 4.071245 2.753375 1.093665 5.530286 4.155494 2.479096 3.805172 4.326760 3.823597 3.212173 3.768224 4.214541 2.994344 2.147287 1.773526 1.744707 0.000000 4.727284 3.472132 5.969920 2.160110 7.276789 5.144414 1.094431 8.485819 4.849025 3.758835 3.719374 6.019674 6.161312 2.453779 2.476828 7.382627 7.516059 5.416115 4.600874 6.126974 0.000000 4.211737 2.783235 5.122461 2.169797 6.537414 5.102984 1.094591 7.554457 4.360309 3.131457 2.516738 4.894010 5.323032 3.054067 2.504599 6.662407 7.004053 5.375722 4.912972 6.086468 1.771506 0.000000 4.241816 2.780425 5.201238 2.169679 6.641185 4.685608 1.094743 7.673259 4.736886 2.567461 3.059738 5.280247 5.105032 2.488458 3.067047 6.992683 6.881166 4.641950 4.432669 5.767738 1.772216 1.774851 0.000000 4.223084 5.177490 2.782876 6.619781 2.170063 4.612770 7.655204 1.094741 4.754153 5.085190 5.250785 3.111982 2.535901 6.876657 6.951043 3.069459 2.479880 4.468438 5.704502 4.423025 8.643353 7.721778 7.633973 0.000000 4.728055 5.975962 3.472316 7.280399 2.160262 5.084277 8.486578 1.094588 4.892691 6.164418 6.034148 3.743098 3.736370 7.537211 7.365025 2.478193 2.448804 5.252343 6.104871 4.572799 9.395204 8.532844 8.661354 1.772147 0.000000 4.232287 5.158311 2.780666 6.565846 2.169354 5.074596 7.574115 1.094686 4.418455 5.369517 4.931547 2.548774 3.080444 7.049053 6.670880 2.510325 3.049321 5.263942 6.089836 4.909447 8.550999 7.432080 7.755420 1.774860 1.771755 0.000000 4.9157499 0.7277179 0.6668345 -9.86990 -9.86974 -9.86751 -0.73713 -0.70152 -0.66977 -0.60528 -0.59737 -0.53575 -0.50667 -0.49218 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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 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 -9.88572 -9.87689 -9.87659 -9.87458 -9.87454 -9.86990 -9.86974 -9.86751 -0.73713 -0.70152 -0.66977 -0.60528 -0.59737 -0.53575 -0.50667 -0.49218 -0.41967 -0.40535 -0.38545 -0.38479 -0.36704 -0.35170 -0.33389 -0.32557 -0.31945 -0.30771 -0.30116 -0.28880 -0.28596 -0.27201 -0.26761 -0.26405 -0.24607 0.09496 0.09534 0.09822 0.11027 0.12403 0.12576 0.14042 0.14929 0.15059 0.16005 0.16138 0.16815 0.17874 0.18688 0.18899 0.19658 0.19944 0.20805 0.21074 0.22927 0.23483 0.24616 0.25271 0.26053 0.26379 0.26635 0.28806 0.29044 0.29586 0.29757 0.32278 0.32696 0.33362 0.34458 0.36576 0.38385 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2.533838 7.405035 7.691169 5.513450 4.725815 6.267309 0.000000 4.271581 2.837500 5.188200 2.199347 6.594980 5.190665 1.106543 7.603927 4.403364 3.205166 2.558097 4.897064 5.452675 3.103176 2.545737 6.647530 7.122391 5.448040 5.010699 6.188492 1.787667 0.000000 4.315280 2.833810 5.289915 2.198126 6.759422 4.791528 1.106600 7.815198 4.797494 2.636575 3.090185 5.291646 5.247867 2.544148 3.108443 7.035514 7.063610 4.730113 4.548957 5.887040 1.787301 1.785376 0.000000 4.316385 5.289626 2.833940 6.759649 2.198155 4.794411 7.814245 1.106600 4.798395 5.250623 5.286895 3.087337 2.638916 7.066536 7.034366 3.108477 2.544018 4.727018 5.890477 4.558053 8.822809 7.826154 7.837205 0.000000 4.812130 6.062557 3.536200 7.383762 2.205186 5.257636 8.600176 1.105706 4.918162 6.304902 6.054031 3.774031 3.835456 7.689715 7.404063 2.533718 2.518392 5.504361 6.268129 4.726761 9.525405 8.591072 8.823368 1.787283 0.000000 4.270136 5.188404 2.837457 6.592469 2.199285 5.188816 7.603868 1.106545 4.399912 5.457979 4.895585 2.556337 3.208100 7.120187 6.640915 2.545826 3.103128 5.442819 6.187784 5.010728 8.589558 7.411529 7.829280 1.785377 1.787677 0.000000 4.6345296 0.7090479 0.6467886 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= 114 114 114 114 115 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 3570 NPrTT= 17242 LenC2= 3417 LenP2D= 11929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.32D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 115 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -314.889533690006 -314.987005952355 -0.097472262349 -315.190633871096 -0.203627918741 -315.190792882256 -0.000159011159 -315.191300314735 -0.000507432480 -315.191305968241 -0.000005653506 -315.191306464901 -0.000000496659 -315.191360665585 -0.000054200685 -315.191360747210 -0.000000081625 -315.191360746843 0.000000000367 -315.191360753232 -0.000000006389 -315.191360753294 -0.000000000062 -315.191360753298 -0.000000000004 -315.191360753 13 3.137793348508e+02 -1.517964066683e+03 4.949497820437e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24083664. IVT= 60594 IEndB= 60594 NGot= 4160749568 MDV= 4137660684 LenX= 4137660684 LenY= 4137646787 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39491121e-03 -1.60346880e-02 4.75958686e-02 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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000163899 0.006897583 -0.009118693 0.001873375 -0.007989437 0.007046874 -0.001556809 -0.009237370 0.005612622 0.000564001 0.003782920 -0.003946222 -0.000253981 0.003960403 -0.004142940 -0.000419323 -0.003034146 0.003055356 -0.005590308 -0.000153971 0.001873767 0.005742649 0.000621670 0.002596941 -0.000418314 0.000266594 0.008929557 0.000530001 0.000209924 -0.008071777 0.000618301 0.007627342 0.002240493 -0.000689381 0.007432885 0.002616530 -0.000378396 0.000523868 -0.008179716 0.000938685 -0.008120325 -0.001443871 0.001386089 -0.001978547 0.008049547 -0.000942442 -0.001972752 0.008109472 -0.001693159 -0.008039143 -0.001409490 0.000512966 0.000296315 -0.007802713 -0.006819615 -0.003065985 0.000931128 0.006494451 -0.003221433 0.001278257 -0.008078554 -0.001131403 0.001294060 -0.000361704 0.007380785 0.001883595 -0.000910446 0.001406048 -0.007137204 0.000581795 0.001208036 -0.007115567 0.007999020 -0.001164104 0.001154643 0.000707200 0.007494244 0.001695353 0.009237370 0.004631532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -315.195485596041 -315.195494013247 -0.000008417206 -315.195494012514 0.000000000733 -315.195494023746 -0.000000011231 -315.195494024018 -0.000000000273 -315.195494024021 -0.000000000003 -315.195494024023 -0.000000000002 -315.195494024 7 3.133043749519e+02 -1.507132030599e+03 4.898181141509e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24082120. IVT= 60594 IEndB= 60594 NGot= 4160749568 MDV= 4137660684 LenX= 4137660684 LenY= 4137646787 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= 6786 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 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 -9.891532 -9.883724 -9.883713 -9.880159 -9.880147 -9.876321 -9.876316 -9.872985 -0.731123 -0.694609 -0.664590 -0.602229 -0.595816 -0.536019 -0.505520 -0.488962 -0.414447 -0.399560 -0.383029 -0.381063 -0.362600 -0.349428 -0.331691 -0.324147 -0.320350 -0.309670 -0.301579 -0.287404 -0.284238 -0.271646 -0.265523 -0.262605 -0.251484 0.089399 0.093231 0.096907 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1.079760 1.079448 1.227873 1.437468 1.074388 1.005485 0.957567 0.971021 1.008806 1.042190 0.793802 1.231722 0.992752 1.327476 0.982117 0.861961 1.194942 0.878480 0.818002 1.154311 1.133158 1.025125 0.977865 1.512280 1.085601 1.454707 1.612512 1.210232 1.482175 1.314085 1.316315 1.344180 1.229854 1.340581 1.345778 1.277632 1.429406 1.480239 1.363207 1.921194 1.469543 1.745521 2.438194 2.224057 2.546764 1.621677 2.160166 2.389316 2.554851 1.888849 1.450079 2.038966 1.727666 2.257333 3.073586 3.129235 3.091531 3.166627 3.105236 2.790542 3.025097 2.848705 2.562584 2.740726 2.627711 2.652324 2.624244 2.575455 2.712398 2.614849 2.542292 2.524631 2.643714 2.591181 2.578565 2.668702 2.750498 2.688731 2.859093 57.417394 57.413923 57.406136 57.398161 57.390308 57.388084 57.377888 57.374222 3.133043749519D+02 PT443.500S 2017-04-17T02:50:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C C C C H H H H H H H H H H H H H H H H H H 0.025622 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0.33573 0.06306 0.22814 0.09469 -0.15773 0.17623 -0.33191 0.06970 0.37708 -0.12346 0.02620 0.61200 0.14678 0.04271 0.05201 0.18333 0.47132 -0.57366 -0.06816 -0.24917 0.68329 -0.16842 -0.31973 -0.31254 0.44237 -0.95789 0.72499 -0.67780 0.27591 0.45760 0.30957 -0.67984 1.16516 -0.25192 -1.05556 0.58675 0.16707 1.11438 0.52321 0.55143 0.36162 -0.16182 0.45584 0.08650 0.19114 0.11792 -0.01370 0.15888 -0.02726 -0.04285 0.06707 0.08099 0.09272 -0.06959 -0.02637 0.01006 0.00444 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.17436 0.81413 0.72367 0.56357 0.85821 0.84764 0.89482 0.00736 -0.01742 0.11364 1.17433 0.81419 0.72466 0.62674 0.85916 0.88797 0.89885 0.04228 0.16021 0.18415 1.17433 0.81419 0.72466 0.62671 0.85913 0.88781 0.89899 0.04236 0.16021 0.18451 1.17430 0.81427 0.72404 0.60945 0.85488 0.89234 0.90396 0.05749 0.16012 0.18311 1.17430 0.81427 0.72404 0.60952 0.85493 0.89206 0.90421 0.05754 0.15953 0.18354 1.17425 0.81433 0.72403 0.70537 0.92002 0.87904 0.90475 0.24078 0.16196 0.23156 1.17427 0.81435 0.72468 0.68692 0.88737 0.89809 0.91247 0.17469 0.19854 0.22629 1.17427 0.81435 0.72467 0.68703 0.88754 0.89782 0.91258 0.17499 0.19808 0.22650 0.51547 0.30755 0.51269 0.30121 0.51393 0.30120 0.51393 0.30117 0.51270 0.30105 0.51583 0.28002 0.51394 0.29276 0.51394 0.29278 0.51583 0.27972 0.51010 0.28627 0.51294 0.26743 0.51295 0.26714 0.51145 0.27391 0.51100 0.28032 0.51092 0.27866 0.51092 0.27865 0.51145 0.27391 0.51100 0.28033 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 C C C C C C C C H H H H H H H H H H H H H H H H H H 0.020014 -0.372563 -0.372898 -0.373962 -0.373946 -0.756094 -0.697668 -0.697819 0.176981 0.186106 0.184873 0.184899 0.186251 0.204150 0.193301 0.193286 0.204446 0.203627 0.219632 0.219915 0.214632 0.208678 0.210426 0.210429 0.214631 0.208674 0.00000 1.21587400e-04 -2.89127524e-04 3.29278509e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 -0.0007 0.0837 0.0837 -55.2671 -54.6090 -53.5389 -0.0029 -0.0022 0.3452 -0.7955 -0.1373 0.9328 -0.0029 -0.0022 0.3452 -0.1357 2.8812 1.3040 -0.0728 -4.5476 2.5204 -0.0401 0.3924 2.7716 -0.0073 -2129.9916 -345.7134 -126.9971 -1.1998 0.0074 -1.1781 0.1053 0.0787 -3.3387 -412.6207 -371.3316 -82.7845 0.2023 0.0339 -0.3610 0 -315.195494 3.141E-9 2.361E-5 -0.5914135,-0.1020721,0.6934855,-0.0021503,-0.0016421,0.2566827 C01 [X(C8H18)] 0.0001216 -0.0002891 0.0329279 @ 0.000013915 -0.000122509 -0.000010566 -0.000017416 0.000041980 -0.000039162 0.000025842 0.000032759 -0.000021701 0.000007143 -0.000036440 0.000017855 -0.000016262 -0.000054929 -0.000002922 0.000005692 0.000082162 -0.000015721 0.000020445 0.000022427 -0.000013062 -0.000024090 0.000030900 -0.000015992 -0.000001944 -0.000002965 -0.000013039 -0.000000026 -0.000007952 0.000009294 -0.000003288 0.000010724 0.000013861 -0.000007180 0.000009272 0.000028132 0.000006896 -0.000007053 0.000007451 -0.000010531 0.000006921 -0.000015059 -0.000001554 0.000013642 -0.000000280 -0.000003326 0.000030178 -0.000003464 0.000008753 0.000000251 0.000001908 -0.000006115 0.000004753 0.000019532 -0.000020849 -0.000011500 0.000024769 0.000022030 -0.000013989 0.000013557 -0.000016809 -0.000012254 0.000008391 -0.000003720 0.000001271 0.000009359 -0.000000581 -0.000002111 -0.000008931 -0.000005157 0.000000516 -0.000011215 0.000017211 -0.000015815 0.000006798 0.000010920 -0.000000237 0.000010207 96.0856 AuxInfo=1/0/N:7,8,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)/rA:26CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s4;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000011512 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:7,8,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)/rA:26CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s4;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9128.inp" -scrdir="/scratch/" chk=000011512-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 000011512 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000181 0.000033 0.026474 0.006844 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.402764e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 388.8140264278 116 264 116 33 33 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:7,8,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)/rA:26CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s4;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.553918 0.000000 1.553940 2.545657 0.000000 2.617633 1.546336 3.957466 0.000000 2.617689 3.957858 1.546377 5.213540 0.000000 1.548520 2.567327 2.567146 3.161454 3.158368 0.000000 3.981360 2.570632 5.103569 1.544581 6.496276 4.597728 0.000000 3.981247 5.103694 2.570681 6.495500 1.544565 4.596924 7.636057 0.000000 1.113053 2.168136 2.168129 2.805427 2.807562 2.169099 4.218262 4.218106 0.000000 2.184862 1.111429 2.816432 2.181033 4.296749 2.797732 2.825324 5.298295 3.087353 0.000000 2.179055 1.110796 2.686357 2.169482 4.119833 3.513798 2.748212 5.049928 2.529067 1.776432 0.000000 2.179088 2.688462 1.110787 4.119352 2.169609 3.513868 5.051726 2.746535 2.527168 3.059323 2.352368 0.000000 2.184838 2.814014 1.111430 4.295924 2.181031 2.799750 5.295338 2.827303 3.087380 2.628090 3.052250 1.776387 0.000000 2.900524 2.188799 4.347595 1.107533 5.487819 2.857294 2.174957 6.859631 3.191378 2.520007 3.091745 4.753814 4.574370 0.000000 2.817820 2.178638 4.204600 1.109696 5.266055 3.469211 2.182116 6.599454 2.548342 3.094368 2.548317 4.293501 4.787977 1.775282 0.000000 2.816279 4.205800 2.178844 5.265087 1.109711 3.461410 6.601668 2.182122 2.549039 4.789259 4.298071 2.550425 3.094402 5.593593 5.081928 0.000000 2.902265 4.347573 2.188637 5.489650 1.107532 2.855550 6.860182 2.174930 3.197689 4.571905 4.753625 3.091573 2.518114 5.543184 5.599554 1.775310 0.000000 2.195724 2.837381 2.833888 3.560438 3.550539 1.108024 4.794684 4.788003 3.097223 2.612794 3.812751 3.811775 2.611228 3.162865 4.143039 4.130313 3.149957 0.000000 2.209091 2.822712 3.536144 2.828497 4.156078 1.104625 4.269064 5.641556 2.527766 3.146829 3.854605 4.364321 3.821398 2.231993 3.053752 4.280136 3.854913 1.788444 0.000000 2.208969 3.536103 2.825375 4.156150 2.827642 1.104625 5.640593 4.271781 2.525005 3.821455 4.364207 3.855573 3.154820 3.852681 4.283557 3.043145 2.235692 1.788428 1.779098 0.000000 4.812206 3.536143 6.062280 2.205184 7.384300 5.259600 1.105706 8.599720 4.917410 3.833991 3.775195 6.054629 6.302821 2.518252 2.533839 7.405035 7.691169 5.513451 4.725816 6.267310 0.000000 4.271580 2.837500 5.188200 2.199346 6.594981 5.190665 1.106543 7.603927 4.403364 3.205166 2.558097 4.897065 5.452675 3.103175 2.545738 6.647530 7.122391 5.448040 5.010699 6.188492 1.787666 0.000000 4.315280 2.833810 5.289916 2.198126 6.759423 4.791529 1.106601 7.815198 4.797494 2.636575 3.090185 5.291647 5.247868 2.544149 3.108443 7.035514 7.063611 4.730113 4.548958 5.887041 1.787301 1.785376 0.000000 4.316386 5.289627 2.833941 6.759649 2.198155 4.794412 7.814246 1.106601 4.798395 5.250624 5.286896 3.087338 2.638916 7.066537 7.034366 3.108478 2.544019 4.727019 5.890478 4.558054 8.822810 7.826154 7.837206 0.000000 4.812130 6.062557 3.536200 7.383762 2.205185 5.257635 8.600177 1.105706 4.918162 6.304902 6.054031 3.774031 3.835456 7.689716 7.404062 2.533718 2.518391 5.504361 6.268129 4.726761 9.525405 8.591072 8.823368 1.787284 0.000000 4.270135 5.188404 2.837457 6.592469 2.199285 5.188816 7.603868 1.106545 4.399912 5.457979 4.895585 2.556336 3.208099 7.120188 6.640914 2.545826 3.103128 5.442819 6.187783 5.010728 8.589558 7.411529 7.829280 1.785377 1.787677 0.000000 C8H18 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 96.0856 AuxInfo=1/0/N:7,8,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)/rA:26CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s1;s4;s5;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 4.6345280 0.7090478 0.6467886 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= 3570 NPrTT= 17242 LenC2= 3417 LenP2D= 11929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.32D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 115 115 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -314.913811571073 -315.003277198604 -0.089465627531 -315.194833509042 -0.191556310438 -315.194981992933 -0.000148483891 -315.195447256133 -0.000465263200 -315.195452138047 -0.000004881915 -315.195452601370 -0.000000463322 -315.195492245981 -0.000039644611 -315.195492302380 -0.000000056399 -315.195492302756 -0.000000000376 -315.195492307743 -0.000000004987 -315.195492307807 -0.000000000064 -315.195492307812 -0.000000000005 -315.195492308 13 3.133043822623e+02 -1.507132006145e+03 4.898181051471e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24082088. IVT= 60562 IEndB= 60562 NGot= 402653184 MDV= 379564332 LenX= 379564332 LenY= 379550435 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= 6786 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24085235. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 3.38D-15 1.23D-09 XBig12= 7.14D+01 3.29D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.38D-15 1.23D-09 XBig12= 2.44D+00 3.23D-01. 78 vectors produced by pass 2 Test12= 3.38D-15 1.23D-09 XBig12= 7.12D-03 1.32D-02. 75 vectors produced by pass 3 Test12= 3.38D-15 1.23D-09 XBig12= 5.86D-07 1.05D-04. 21 vectors produced by pass 4 Test12= 3.38D-15 1.23D-09 XBig12= 8.18D-12 3.60D-07. 3 vectors produced by pass 5 Test12= 3.38D-15 1.23D-09 XBig12= 5.13D-16 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 333 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.873 -0.001 81.640 -0.004 -0.224 75.341 132.670 -0.003 128.782 -0.003 0.945 129.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT588.500S 2017-04-17T02:53:31.000+02:00 -9.89153 -9.88372 -9.88371 -9.88016 -9.88015 -9.87632 -9.87632 -9.87298 -0.73112 -0.69461 -0.66459 -0.60223 -0.59582 -0.53602 -0.50552 -0.48896 -0.41445 -0.39956 -0.38303 -0.38106 -0.36260 -0.34943 -0.33169 -0.32415 -0.32035 -0.30967 -0.30158 -0.28740 -0.28424 -0.27165 -0.26552 -0.26261 -0.25148 0.08940 0.09323 0.09691 0.10851 0.11954 0.12229 0.14027 0.14372 0.14880 0.14972 0.15745 0.16580 0.17331 0.18152 0.18181 0.19158 0.19174 0.20252 0.20357 0.22103 0.22786 0.23993 0.24203 0.25507 0.25936 0.26522 0.28539 0.29051 0.29328 0.29699 0.31847 0.32287 0.33671 0.33975 0.36075 0.38133 0.38443 0.41331 0.41597 0.43361 0.45327 0.48151 0.49903 0.50786 0.53001 0.56041 0.57169 0.57500 0.70932 0.77195 0.86417 0.88720 0.90801 0.96828 0.97014 1.00579 1.00993 1.02248 1.05745 1.06942 1.08266 1.08290 1.10001 1.10379 1.11251 1.12804 1.14944 1.17950 1.19112 1.24553 1.24587 1.25665 1.34826 1.37790 1.50942 22.47986 22.57176 22.58838 22.64670 22.65244 22.67502 22.68269 22.70088 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 C C C C C C C C H H H H H H H H H H H H H H H H H H 0.020027 -0.372570 -0.372906 -0.373975 -0.373964 -0.756055 -0.697676 -0.697828 0.176980 0.186107 0.184872 0.184898 0.186253 0.204155 0.193306 0.193292 0.204453 0.203615 0.219624 0.219907 0.214635 0.208680 0.210427 0.210430 0.214634 0.208676 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.197007 -0.001590 -0.001754 0.023486 0.023782 -0.112909 -0.063934 -0.064087 0.00000 1.17737558e-04 -5.50290580e-04 -3.29122970e-02 1.05872812e+02 -7.32805238e-04 8.16403664e+01 -4.00758649e-03 -2.23994775e-01 7.53411841e+01 -0.0005 -0.0002 -0.0001 12.0364 17.4951 17.9869 55.8679 73.2199 80.0785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.8133 73.1072 79.8788 116.0870 118.5583 211.5197 231.3246 231.8650 241.1739 302.0251 320.1104 368.2778 444.3129 511.6145 734.1741 742.9786 821.8224 846.0370 868.9150 869.1105 920.8960 954.1851 974.5189 1032.3870 1034.0276 1056.4613 1078.2932 1097.2211 1150.8505 1161.2012 1175.6440 1223.2202 1246.5428 1260.5959 1289.0097 1290.9675 1296.1670 1323.6953 1336.3554 1350.6969 1359.9290 1383.4975 1388.0138 1388.8267 1454.4082 1465.0748 1471.7480 1473.9887 1476.5484 1476.6495 1477.3618 1484.9954 1485.6185 1490.6732 2937.3425 2943.5802 2949.4655 2968.8186 2969.9072 2970.6440 2971.2315 2971.9724 2991.5355 2998.7052 3026.8198 3030.9060 3063.7706 3067.7924 3068.6823 3070.0791 3070.5608 3076.2071 1.4736 2.0560 2.2257 1.8910 2.8797 1.1640 1.2711 1.3481 1.5766 3.6961 2.3617 2.3579 2.1047 2.5256 1.1032 1.1355 2.1059 1.2522 1.6156 1.4867 1.6932 1.7171 1.2378 1.3510 2.9656 2.2691 1.9050 2.3864 2.6810 1.8338 2.0122 1.4006 1.3185 1.2004 1.2762 1.0938 1.1549 1.3951 1.4135 1.6219 1.4646 1.2134 1.2165 1.2164 1.0753 1.0745 1.0668 1.0638 1.0436 1.0435 1.0539 1.0683 1.0765 1.0552 1.0792 1.0591 1.0617 1.0566 1.0539 1.0372 1.0402 1.0437 1.0983 1.0981 1.1018 1.1012 1.0971 1.1007 1.1006 1.0994 1.0992 1.0985 0.0027 0.0065 0.0084 0.0150 0.0238 0.0307 0.0401 0.0427 0.0540 0.1986 0.1426 0.1884 0.2448 0.3895 0.3504 0.3693 0.8380 0.5281 0.7187 0.6616 0.8460 0.9211 0.6926 0.8484 1.8682 1.4921 1.3051 1.6927 2.0921 1.4569 1.6386 1.2347 1.2071 1.1239 1.2494 1.0741 1.1432 1.4402 1.4873 1.7434 1.5958 1.3684 1.3808 1.3823 1.3402 1.3589 1.3615 1.3617 1.3406 1.3405 1.3553 1.3880 1.3999 1.3815 5.4860 5.4066 5.4416 5.4868 5.4770 5.3925 5.4104 5.4317 5.7909 5.8179 5.9474 5.9600 6.0676 6.1034 6.1063 6.1052 6.1063 6.1249 0.0016 0.0015 0.0128 0.0104 0.0428 0.0290 0.0094 0.0110 0.0002 0.0317 0.1198 0.3763 0.4756 0.3768 0.0238 15.7317 0.2056 1.4375 4.2475 4.2206 1.1172 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