Gaussian 09 GINC-KIMIK2035 CBGUSER 000096004 EM64L-G09RevD.01 29-Jun-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 162.12379999999996 0 1 AuxInfo=1/0/N:12,11,10,8,7,6,9,13,4,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:22O1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s7s9;s6;s8s11;s1s2;s6;s7;s8;s9;s10;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21681.inp" -scrdir="/scratch/" chk=000096004.chk nprocshared=4 mem=7GB #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 000096004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 5 13 21 4 5 6 7 8 9 11 14 10 15 12 16 10 17 18 12 19 20 22 1.2231 1.4001 1.3886 1.0136 1.4152 1.4044 1.4045 1.4045 1.4044 1.3952 1.3951 1.0851 1.3952 1.088 1.3952 1.0881 1.3917 1.0798 1.0863 1.3916 1.0862 1.0861 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 13 4 4 5 3 3 7 2 2 3 3 3 11 4 4 10 4 4 12 5 5 10 7 7 9 6 6 12 8 8 11 1 1 2 2 2 2 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 13 21 21 5 6 6 7 8 8 3 9 9 11 14 14 10 15 15 12 16 16 10 17 17 9 18 18 12 19 19 11 20 20 2 22 22 127.825 117.7119 114.4632 119.287 119.2682 121.4448 119.2608 119.287 121.4522 121.7986 117.5152 120.6862 120.6795 123.1283 116.1921 120.6783 120.5333 118.7883 120.6679 120.5434 118.7887 120.0283 125.1083 114.8633 120.0593 119.8413 120.0994 120.0474 119.994 119.9586 120.05 119.9449 120.0052 129.7751 120.7061 109.5188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 21 21 5 5 21 21 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 2 2 3 3 3 3 14 14 4 4 15 15 4 4 16 16 5 5 17 17 6 6 19 19 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 5 5 5 5 13 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 12 3 9 3 9 1 22 1 22 7 8 7 8 2 9 2 9 11 14 11 14 10 15 10 15 12 16 12 16 10 17 10 17 12 19 12 19 9 18 9 18 11 20 11 20 7 18 7 18 8 20 8 20 -179.9986 0.0669 -0.0135 -179.948 0.0077 179.9902 -179.9779 0.0046 0.014 180.0 179.986 -0.0281 -179.9562 -0.0237 0.0725 -179.9951 0.0332 -179.9763 -179.9955 -0.005 0.0001 -179.9999 -179.9856 0.0145 -0.0001 -179.988 179.9855 -0.0024 179.9544 -0.0371 0.0192 -179.9724 -0.0096 179.9869 179.9992 -0.0043 -0.0048 179.9925 179.9951 -0.0075 0.0239 -179.9972 -179.988 -0.0091 -0.0047 179.998 179.9877 -0.0096 -0.0191 -179.998 179.9844 0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4402 LenP2D= 15646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.95D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01691 0.01766 0.01843 0.01880 0.01962 0.01988 0.02000 0.02002 0.02082 0.02088 0.02091 0.02093 0.02093 0.02161 0.02166 0.02169 0.02169 0.02181 0.02181 0.12414 0.14682 0.16000 0.16000 0.16000 0.16000 0.16012 0.16027 0.16219 0.21605 0.21970 0.22037 0.22468 0.22741 0.23558 0.24502 0.25354 0.32942 0.34741 0.35055 0.35116 0.35251 0.35268 0.35363 0.35450 0.36770 0.40063 0.41348 0.42413 0.43597 0.43964 0.44257 0.45585 0.45708 0.45847 0.45925 0.46662 0.47409 0.50366 0.57428 0.89343 RFO step: Lambda=-1.00706760D-06. 1 2 3 0.00089639 0.00000188 0.00000000 0.00000192 0.00000103 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.38048 2.69168 2.63085 1.93061 2.74162 2.74406 2.71371 2.70840 2.71066 2.65554 2.64088 2.07371 2.63471 2.07080 2.63631 2.07217 2.69354 2.06219 2.06966 2.70007 2.06981 2.06941 2.10685 2.25278 2.03135 1.99905 2.06253 2.05953 2.16113 2.09245 2.08075 2.10999 2.06131 2.11835 2.10352 2.11982 2.11619 2.04717 2.09774 2.07653 2.10891 2.11733 2.06534 2.10052 2.09628 2.08010 2.10680 2.11386 2.09859 2.07074 2.10032 2.09216 2.09071 2.08862 2.10276 2.09180 2.21269 2.13785 1.93264 -3.14128 0.00038 0.00033 -3.14120 0.00075 3.14088 -3.14087 -0.00073 -0.00006 3.14155 3.14153 -0.00005 -3.14145 0.00008 0.00014 -3.14151 0.00005 -3.14147 -3.14155 0.00012 0.00001 3.14158 3.14159 -0.00003 0.00001 -3.14157 -3.14157 0.00004 3.14149 -0.00007 -0.00004 3.14158 0.00000 -3.14158 3.14152 -0.00006 0.00002 -3.14159 -3.14154 0.00003 0.00004 -3.14158 -3.14157 0.00000 -0.00001 -3.14158 3.14155 -0.00002 -0.00004 3.14158 3.14153 -0.00003 0.00026 0.00001 -0.00042 0.00002 -0.00018 -0.00024 -0.00007 0.00003 0.00004 -0.00006 0.00007 0.00001 0.00013 0.00000 0.00007 -0.00003 -0.00004 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00015 0.00001 0.00014 0.00003 0.00009 -0.00012 0.00001 0.00004 -0.00005 0.00003 -0.00011 0.00008 -0.00007 0.00006 0.00001 -0.00003 0.00001 0.00002 -0.00007 0.00004 0.00002 -0.00001 0.00007 -0.00006 -0.00007 0.00003 0.00004 0.00002 0.00001 -0.00003 -0.00001 0.00005 -0.00004 -0.00003 -0.00008 0.00010 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 -0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00010 -0.00029 -0.00014 -0.00024 -0.00004 -0.00010 -0.00014 -0.00010 0.00004 -0.00002 -0.00011 -0.00005 -0.00003 -0.00004 -0.00005 -0.00016 -0.00011 -0.00008 -0.00015 -0.00006 -0.00008 -0.00017 -0.00010 0.00005 0.00005 -0.00001 -0.00006 0.00006 0.00008 0.00014 -0.00022 0.00037 -0.00027 -0.00010 -0.00001 0.00023 -0.00022 0.00001 0.00000 -0.00001 -0.00010 0.00010 0.00000 0.00010 0.00020 -0.00030 -0.00009 0.00001 0.00008 0.00002 0.00008 -0.00010 0.00000 0.00011 -0.00011 0.00015 -0.00038 0.00023 -0.00002 0.00003 -0.00003 0.00001 0.00013 -0.00012 0.00014 -0.00010 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00003 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00040 0.00010 -0.00094 0.00008 -0.00049 -0.00063 -0.00020 0.00013 0.00014 -0.00014 0.00014 0.00007 0.00033 0.00000 0.00017 -0.00008 -0.00001 0.00007 -0.00004 0.00012 0.00000 0.00002 -0.00004 -0.00051 -0.00030 0.00081 0.00005 0.00040 -0.00045 0.00004 0.00010 -0.00013 -0.00020 -0.00005 0.00025 -0.00038 0.00023 0.00015 -0.00006 -0.00007 0.00012 -0.00029 0.00012 0.00017 -0.00005 0.00029 -0.00023 -0.00022 0.00014 0.00008 0.00014 0.00009 -0.00023 0.00003 0.00030 -0.00033 -0.00007 -0.00061 0.00069 -0.00021 -0.00033 0.00008 -0.00003 -0.00342 0.00331 -0.00371 0.00302 0.00001 0.00001 0.00000 0.00001 -0.00009 0.00002 -0.00009 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00009 0.00000 -0.00002 -0.00011 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00005 -0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00009 0.00007 0.00003 0.00001 0.00002 0.00000 0.00039 0.00019 -0.00122 -0.00005 -0.00072 -0.00068 -0.00030 -0.00001 0.00005 -0.00010 0.00012 -0.00005 0.00028 -0.00003 0.00013 -0.00013 -0.00017 -0.00004 -0.00012 -0.00003 -0.00007 -0.00006 -0.00021 -0.00061 -0.00025 0.00087 0.00004 0.00034 -0.00039 0.00012 0.00024 -0.00036 0.00017 -0.00031 0.00015 -0.00039 0.00046 -0.00006 -0.00004 -0.00007 0.00011 -0.00039 0.00022 0.00017 0.00005 0.00049 -0.00053 -0.00031 0.00015 0.00016 0.00016 0.00017 -0.00033 0.00004 0.00040 -0.00044 0.00007 -0.00099 0.00091 -0.00023 -0.00030 0.00005 -0.00002 -0.00329 0.00319 -0.00357 0.00291 0.00002 0.00001 0.00001 0.00000 -0.00008 -0.00001 -0.00006 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00007 -0.00001 0.00000 -0.00008 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00004 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00008 0.00006 0.00002 0.00002 0.00001 0.00001 2.38088 2.69187 2.62963 1.93055 2.74089 2.74339 2.71341 2.70839 2.71071 2.65545 2.64100 2.07366 2.63499 2.07077 2.63644 2.07203 2.69338 2.06215 2.06954 2.70004 2.06975 2.06936 2.10664 2.25217 2.03110 1.99992 2.06257 2.05988 2.16074 2.09257 2.08099 2.10963 2.06148 2.11804 2.10367 2.11943 2.11665 2.04711 2.09769 2.07647 2.10902 2.11693 2.06556 2.10069 2.09633 2.08059 2.10627 2.11355 2.09874 2.07090 2.10048 2.09233 2.09038 2.08866 2.10317 2.09136 2.21276 2.13686 1.93355 -3.14151 0.00008 0.00038 -3.14121 -0.00255 -3.13912 3.13875 0.00218 -0.00004 3.14156 3.14153 -0.00005 -3.14153 0.00007 0.00008 -3.14150 0.00005 -3.14148 -3.14156 0.00009 -0.00001 -3.14158 3.14157 0.00000 0.00002 -3.14158 -3.14157 0.00001 3.14156 -0.00009 -0.00004 3.14150 -0.00001 -3.14159 3.14152 -0.00005 0.00004 -3.14155 -3.14157 0.00002 0.00002 3.14159 -3.14156 0.00001 -0.00001 3.14158 -3.14155 0.00004 -0.00002 3.14159 3.14155 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000417 0.000069 0.004734 0.000897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.246373e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 5 13 21 4 5 6 7 8 9 11 14 10 15 12 16 10 17 18 12 19 20 22 1.2597 1.4244 1.3922 1.0216 1.4508 1.4521 1.436 1.4332 1.4344 1.4053 1.3975 1.0974 1.3942 1.0958 1.3951 1.0965 1.4254 1.0913 1.0952 1.4288 1.0953 1.0951 1.1149 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 5 5 13 4 4 5 3 3 7 2 2 3 3 3 11 4 4 10 4 4 12 5 5 10 7 7 9 6 6 12 8 8 11 1 1 2 2 2 2 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 13 21 21 5 6 6 7 8 8 3 9 9 11 14 14 10 15 15 12 16 16 10 17 17 9 18 18 12 19 19 11 20 20 2 22 22 129.0749 116.3877 114.5373 118.174 118.0025 123.8235 119.8884 119.2182 120.8934 118.1045 121.3726 120.5229 121.457 121.2488 117.2943 120.1916 118.9766 120.8318 121.3139 118.3352 120.351 120.1081 119.1811 120.7108 121.1151 120.2401 118.6448 120.3392 119.8718 119.789 119.6692 120.4793 119.8515 126.7779 122.4899 110.7322 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 13 13 21 21 5 5 21 21 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 2 2 3 3 3 3 14 14 4 4 15 15 4 4 16 16 5 5 17 17 6 6 19 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 5 5 5 5 13 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 3 9 3 9 1 22 1 22 7 8 7 8 2 9 2 9 11 14 11 14 10 15 10 15 12 16 12 16 10 17 10 17 12 19 12 19 9 18 9 18 11 20 11 20 7 18 7 18 8 20 8 -179.982 0.0216 0.0192 -179.9773 0.0427 -180.0408 180.0416 -0.0419 -0.0036 179.9973 179.9962 -0.0029 -179.992 0.0044 0.0082 -179.9954 0.0028 -179.993 -179.9974 0.0068 0.0008 -180.0006 179.9999 -0.0015 0.0003 -179.9989 -179.9987 0.0021 179.9939 -0.0043 -0.0024 179.9994 -0.0001 -179.9993 179.9959 -0.0033 0.0013 -179.9999 -179.9973 0.0015 0.0024 180.0008 -179.9984 -0.0001 -0.0005 180.0007 -180.0023 -0.0011 -0.0025 179.9991 179.9966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 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0.09235 0.16509 0.47579 1.17420 0.81374 0.75334 0.40886 0.92392 0.93703 0.81084 -0.08650 -0.15554 0.20948 1.17427 0.81378 0.76062 0.38010 0.93622 0.93383 0.78145 -0.18262 -0.25286 0.19818 1.17428 0.81389 0.76317 0.29158 0.91089 0.87977 0.82476 -0.10537 -0.05060 0.20224 1.17431 0.81402 0.74939 0.51992 0.93402 0.92925 0.77951 0.11132 0.08461 0.26435 1.17432 0.81401 0.75105 0.54041 0.93739 0.92899 0.77095 0.19205 0.10999 0.25002 1.17435 0.81398 0.75377 0.54564 0.92964 0.94433 0.75513 0.08191 0.19026 0.24403 1.17428 0.81403 0.75103 0.54375 0.98321 0.91016 0.76551 0.16216 0.02887 0.23683 1.17437 0.81406 0.75341 0.53764 0.93111 0.94783 0.74800 -0.01452 0.12829 0.24411 1.17437 0.81409 0.75418 0.52209 0.92599 0.94452 0.75809 0.02239 0.12675 0.23837 1.17437 0.81412 0.75518 0.51102 0.94771 0.92365 0.75891 0.15346 -0.03678 0.24266 1.17447 0.81429 0.79461 0.34868 0.85168 0.94779 0.74169 0.13030 0.11473 0.16484 0.52608 0.27807 0.51967 0.23904 0.51928 0.23520 0.51084 0.17815 0.52023 0.24449 0.52050 0.24461 0.52020 0.24352 0.50133 0.19414 0.51922 0.31926 -2.9814 2.2502 0.0029 3.7353 -82.6976 -59.8517 -80.2977 5.0890 0.0083 0.0014 -8.4153 14.4306 -6.0153 5.0890 0.0083 0.0014 -101.9609 4.9247 -0.0036 9.9628 12.4120 0.0364 7.4266 0.1208 0.0075 0.0071 -2456.3743 -789.7581 -86.0622 26.7812 0.0741 9.2351 0.0007 -0.0167 0.0001 -436.8053 -410.4726 -186.4270 0.0152 0.0218 3.3748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:12,11,10,8,7,6,9,13,4,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:22O1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s7s9;s6;s8s11;s1s2;s6;s7;s8;s9;s10;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.371708 0.000000 4.473386 2.467008 0.000000 5.468031 3.783289 1.450801 0.000000 3.045762 1.424375 1.452095 2.490535 0.000000 5.247307 2.923129 1.436035 2.474546 2.547987 0.000000 5.381501 4.275126 2.496250 1.433225 2.850848 3.789975 0.000000 6.834364 4.955604 2.488788 1.434420 3.802256 2.825273 2.494557 0.000000 2.940138 2.467319 2.481139 2.851615 1.405254 3.816936 2.455488 4.286020 0.000000 4.302731 3.766745 2.857812 2.451085 2.452740 4.292585 1.394230 3.765105 1.425361 0.000000 6.633947 4.320441 2.471793 2.847880 3.820331 1.397493 4.281104 2.441535 4.952280 5.127071 0.000000 7.331981 5.177081 2.868631 2.466551 4.319787 2.451876 3.774644 1.395076 5.147061 4.917527 1.428815 0.000000 1.259698 1.392188 3.807035 5.027003 2.543018 4.301738 5.273158 6.280897 3.035833 4.459373 5.698581 6.565849 0.000000 4.994053 2.630461 2.213899 3.484468 2.826336 1.097359 4.701215 3.921604 4.220664 4.978972 2.136267 3.428377 3.884332 0.000000 6.392602 5.370922 3.483252 2.185562 3.946666 4.658214 1.095821 2.714281 3.452560 2.170433 4.905585 4.105362 6.351366 5.642266 0.000000 7.638487 5.917641 3.474323 2.180151 4.668421 3.921778 2.703740 1.096543 4.905645 4.092374 3.441330 2.166704 7.197278 5.018138 2.460217 0.000000 2.194421 2.691771 3.465642 3.942881 2.158932 4.701785 3.442660 5.377285 1.091266 2.193460 5.925575 6.213405 2.716350 4.928667 4.353609 5.979750 0.000000 4.700359 4.638685 3.952882 3.447428 3.433547 5.387801 2.163662 4.654942 2.174363 1.095218 6.196926 5.893242 5.110911 6.058420 2.507444 4.797176 2.507805 0.000000 7.334603 4.968716 3.461033 3.943173 4.707523 2.162731 5.376395 3.431005 5.930251 6.197935 1.095298 2.190017 6.293011 2.446357 5.982844 4.344140 6.854397 7.275204 0.000000 8.424268 6.246714 3.963667 3.460375 5.414869 3.439360 4.659459 2.166856 6.215131 5.890526 2.190519 1.095087 7.638093 4.319161 4.804350 2.504613 7.289168 6.815407 2.518049 0.000000 3.219541 1.021633 2.588451 4.030075 2.089516 2.495136 4.809127 4.982739 3.359366 4.541206 3.845275 4.921955 2.040403 1.869234 5.887142 6.025972 3.700745 5.494104 4.309725 5.933441 0.000000 2.082934 2.068839 4.516536 5.851984 3.438537 4.700119 6.258377 7.001734 4.118639 5.534156 6.059265 7.097720 1.114896 4.038879 7.348927 7.981664 3.828427 6.219670 6.482892 8.130216 2.214033 0.000000 1.5835098 0.5774783 0.4231595 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4391 LenP2D= 15544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.06D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -553.589902729295 -553.511629057061 0.078273672234 -553.739968161482 -0.228339104421 -553.770574663221 -0.030606501740 -553.821000125715 -0.050425462493 -553.823356718624 -0.002356592910 -553.823697299415 -0.000340580791 -553.823771594072 -0.000074294657 -553.823776298119 -0.000004704048 -553.823925070837 -0.000148772718 -553.823924988300 0.000000082537 -553.823925294505 -0.000000306205 -553.823925365336 -0.000000070831 -553.823925386192 -0.000000020857 -553.823925388414 -0.000000002221 -553.823925388459 -0.000000000045 -553.823925388456 0.000000000003 -553.823925388456 0.000000000000 -553.823925388 18 5.519445947560e+02 -2.722691380223e+03 9.003642911163e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17298419e+00 8.85285146e-01 1.13765525e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.028110605 -0.042945019 -0.000028199 0.002822862 0.006674585 -0.000036217 0.001543454 0.015580709 -0.000075208 -0.003381877 -0.010311535 0.000016062 0.033256713 -0.015961359 0.000103098 -0.017141097 0.017161306 0.000030264 0.008786663 -0.023469132 -0.000004662 -0.021596903 0.007355841 0.000020772 0.008723790 -0.007638462 -0.000013782 -0.023317027 -0.011853594 -0.000012961 0.014783985 0.019154351 0.000002000 -0.015152643 -0.021280607 -0.000023362 -0.019949672 0.043251933 0.000004167 0.006528221 0.005008545 -0.000007983 -0.005901880 -0.002613018 0.000004894 -0.000830505 -0.006038328 -0.000002903 0.008556444 0.010391144 -0.000007499 0.002854167 -0.004962776 0.000000248 -0.001916638 0.005934014 -0.000004357 -0.006356776 0.000421070 0.000006827 -0.001936427 0.006311046 0.000008759 0.001514542 0.009829290 0.000020043 0.043251933 0.012959897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -553.837151861212 -553.837163657056 -0.000011795844 -553.837157851341 0.000005805715 -553.837165180237 -0.000007328897 -553.837165457618 -0.000000277381 -553.837165467453 -0.000000009835 -553.837165469787 -0.000000002334 -553.837165470220 -0.000000000433 -553.837165470221 -0.000000000001 -553.837165470224 -0.000000000003 -553.837165470 10 5.510657027870e+02 -2.698387484125e+03 8.887367223372e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 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 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 -18.752237 -14.055877 -10.009638 -9.963492 -9.932412 -9.926323 -9.923492 -9.919277 -9.916185 -9.915585 -9.911210 -9.908462 -9.905263 -0.960433 -0.877032 -0.799640 -0.752800 -0.711555 -0.681501 -0.665766 -0.601527 -0.574317 -0.568058 -0.524484 -0.513061 -0.471677 -0.458076 -0.447127 -0.426547 -0.400262 -0.394550 -0.389713 -0.380936 -0.362241 -0.360157 -0.352294 -0.340049 -0.309477 -0.305935 -0.304812 -0.283594 -0.241931 -0.230656 -0.215140 -0.191499 -0.081703 -0.049630 -0.045598 0.001182 0.032224 0.044696 0.094484 0.104092 0.111685 0.119572 0.123674 0.129485 0.142121 0.149055 0.159165 0.186885 0.188178 0.211965 0.216358 0.234027 0.236986 0.244488 0.245786 0.259264 0.268019 0.269073 0.285290 0.293638 0.308712 0.310463 0.330474 0.337955 0.341000 0.348019 0.359262 0.364429 0.367169 0.373884 0.379794 0.391527 0.394426 0.398608 0.408268 0.409342 0.424259 0.432171 0.444675 0.464413 0.478416 0.485778 0.514382 0.540259 0.552044 0.574393 0.583635 0.586313 0.600476 0.624555 0.631651 0.637064 0.676068 0.702681 0.726116 0.727114 0.760038 0.775148 0.814097 0.859020 0.874023 0.882275 0.929887 0.940758 0.959875 0.991588 0.998316 1.008447 1.050814 1.063095 1.096825 1.132652 1.173587 1.176428 1.202476 1.231684 1.299887 1.327687 1.387849 1.437356 1.460523 1.654885 22.248429 22.400295 22.470622 22.560032 22.567286 22.612702 22.651447 22.681227 22.707764 22.757719 22.781266 31.471696 41.507330 29.117921 22.044656 15.958152 15.955987 15.953656 15.953797 15.954637 15.955734 15.955314 15.954753 15.955276 15.954334 15.954117 2.505651 2.092727 1.532780 1.525150 1.647978 1.641029 1.658321 1.671084 1.487993 1.460942 1.634279 1.243745 1.494682 1.260250 1.230599 1.524364 1.329958 1.294736 1.250738 1.435792 2.235504 1.332185 1.115087 1.384738 1.484261 1.483218 1.257184 1.287072 1.454296 1.172930 2.316243 1.419000 1.508560 1.434655 1.824907 1.714403 1.346121 1.641065 1.407613 1.456347 1.337555 1.284319 1.144608 1.832462 1.229485 1.322479 1.356772 1.383425 1.415231 1.358845 1.056997 1.227384 1.380722 1.428539 1.234056 1.690444 1.269693 1.514599 2.034977 1.334724 2.016617 1.361717 1.503985 1.681174 1.459522 1.691102 1.440464 1.411312 2.149041 1.944320 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13254 0.85920 0.97569 0.86405 1.20300 1.16054 1.00716 0.35998 0.30173 0.38340 1.15916 0.83111 0.82700 0.73066 0.98121 0.98587 1.15027 0.09446 0.16868 0.47625 1.17431 0.81382 0.74797 0.48818 0.90193 0.91709 0.79609 -0.09188 -0.15432 0.22073 1.17436 0.81384 0.75650 0.44695 0.91870 0.91727 0.76874 -0.18005 -0.25282 0.20649 1.17437 0.81395 0.76115 0.33910 0.88464 0.87113 0.81756 -0.11458 -0.07018 0.21031 1.17435 0.81405 0.74910 0.53183 0.92757 0.91466 0.77781 0.09388 0.07741 0.26788 1.17436 0.81404 0.75124 0.55301 0.93382 0.91752 0.76816 0.18217 0.11555 0.25290 1.17439 0.81400 0.75399 0.55474 0.91667 0.94141 0.75248 0.08600 0.18058 0.24797 1.17434 0.81407 0.75068 0.56540 0.97259 0.89368 0.76108 0.16034 0.04785 0.23860 1.17440 0.81410 0.75363 0.54341 0.92382 0.93675 0.74742 -0.02948 0.12231 0.24562 1.17441 0.81413 0.75373 0.53892 0.91682 0.93416 0.75374 0.01984 0.12494 0.24165 1.17440 0.81416 0.75445 0.52854 0.93920 0.91373 0.75521 0.14712 -0.02997 0.24561 1.17454 0.81431 0.79520 0.36915 0.83605 0.93856 0.73288 0.12237 0.11369 0.17396 0.52120 0.29138 0.51549 0.24468 0.51559 0.24364 0.50536 0.18878 0.51549 0.25422 0.51598 0.25429 0.51564 0.25229 0.49792 0.20201 0.51166 0.32141 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 O N C C C C C C C C C C C H H H H H H H H H -0.247291 -0.404666 0.186072 0.430020 0.312532 -0.328537 -0.462766 -0.422232 -0.378624 -0.231969 -0.272339 -0.242472 -0.070718 0.187421 0.239828 0.240771 0.305864 0.230294 0.229728 0.232074 0.300077 0.166932 0.00000 -1.30257309e+00 8.78247055e-01 7.78858958e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3108 2.2323 0.0020 3.9931 -83.7943 -59.1356 -81.0590 5.2327 0.0083 0.0015 -9.1313 15.5274 -6.3960 5.2327 0.0083 0.0015 -113.6346 5.9094 -0.0256 9.8010 12.4253 0.0170 6.8238 0.3457 -0.0049 0.0024 -2554.9142 -823.5909 -87.6749 13.2610 0.0973 6.4791 0.0006 -0.0314 -0.0044 -445.8361 -424.3642 -195.4148 -0.0015 -0.0001 0.5459 0 -553.8371655 5.352E-9 1.381E-4 -6.7889199,11.5442166,-4.7552967,3.8904075,0.0061967,0.0010858 C01 [X(C11H9N1O1)] -1.3025731 0.8782471 0.0007789 @ 0.000181034 -0.000187868 0.000059960 0.000487659 0.000100466 0.000031067 -0.000023742 -0.000189963 -0.000000018 0.000190239 0.000234046 -0.000002289 -0.000305098 -0.000032031 0.000006769 0.000225261 -0.000015247 -0.000000339 -0.000148019 -0.000002244 0.000002037 -0.000048881 -0.000166674 0.000002024 -0.000010169 0.000172366 0.000001691 0.000213036 -0.000067590 -0.000001069 -0.000041812 -0.000006849 0.000000738 -0.000029435 0.000019099 -0.000001319 -0.000675995 0.000162964 -0.000153667 -0.000019350 0.000018961 0.000000334 0.000003304 0.000002915 -0.000000784 0.000013929 0.000026466 -0.000000507 0.000013891 -0.000062224 -0.000002779 -0.000006520 0.000018753 -0.000000113 -0.000021738 -0.000016787 0.000000101 0.000002488 0.000035819 -0.000000183 -0.000075292 -0.000010687 0.000006706 0.000075212 -0.000033690 0.000051642 162.12379999999996 AuxInfo=1/0/N:12,11,10,8,7,6,9,13,4,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:22O1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s7s9;s6;s8s11;s1s2;s6;s7;s8;s9;s10;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000096004 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H9NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:12,11,10,8,7,6,9,13,4,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:22O1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s7s9;s6;s8s11;s1s2;s6;s7;s8;s9;s10;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22085.inp" -scrdir="/scratch/" chk=000096004-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 000096004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000685 0.000138 0.001976 0.000588 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -9.197707e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 704.7478704367 148 348 148 45 45 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 22 22 22 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 0 162.12379999999996 AuxInfo=1/0/N:12,11,10,8,7,6,9,13,4,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:22O1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s7s9;s6;s8s11;s1s2;s6;s7;s8;s9;s10;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.371709 0.000000 4.473387 2.467007 0.000000 5.468031 3.783289 1.450802 0.000000 3.045762 1.424374 1.452096 2.490536 0.000000 5.247308 2.923129 1.436034 2.474546 2.547987 0.000000 5.381501 4.275125 2.496250 1.433225 2.850849 3.789975 0.000000 6.834363 4.955603 2.488788 1.434419 3.802255 2.825272 2.494557 0.000000 2.940138 2.467319 2.481139 2.851616 1.405254 3.816936 2.455488 4.286020 0.000000 4.302731 3.766745 2.857813 2.451085 2.452740 4.292586 1.394230 3.765106 1.425362 0.000000 6.633948 4.320440 2.471793 2.847880 3.820331 1.397493 4.281104 2.441535 4.952280 5.127072 0.000000 7.331981 5.177080 2.868631 2.466551 4.319787 2.451876 3.774644 1.395077 5.147062 4.917528 1.428815 0.000000 1.259698 1.392188 3.807035 5.027003 2.543018 4.301739 5.273158 6.280896 3.035832 4.459373 5.698581 6.565849 0.000000 4.994054 2.630461 2.213899 3.484469 2.826337 1.097359 4.701215 3.921604 4.220664 4.978973 2.136267 3.428376 3.884332 0.000000 6.392602 5.370921 3.483252 2.185561 3.946666 4.658214 1.095821 2.714281 3.452560 2.170434 4.905585 4.105362 6.351365 5.642266 0.000000 7.638487 5.917641 3.474323 2.180150 4.668421 3.921778 2.703740 1.096544 4.905646 4.092375 3.441331 2.166704 7.197278 5.018139 2.460217 0.000000 2.194421 2.691771 3.465643 3.942882 2.158932 4.701785 3.442660 5.377285 1.091266 2.193460 5.925575 6.213405 2.716350 4.928668 4.353609 5.979751 0.000000 4.700359 4.638685 3.952883 3.447428 3.433547 5.387801 2.163662 4.654942 2.174363 1.095217 6.196926 5.893242 5.110911 6.058420 2.507444 4.797176 2.507805 0.000000 7.334604 4.968715 3.461032 3.943173 4.707523 2.162730 5.376394 3.431005 5.930252 6.197935 1.095298 2.190017 6.293011 2.446356 5.982844 4.344140 6.854397 7.275204 0.000000 8.424269 6.246713 3.963667 3.460375 5.414869 3.439360 4.659459 2.166857 6.215132 5.890526 2.190519 1.095087 7.638093 4.319161 4.804350 2.504614 7.289168 6.815407 2.518049 0.000000 3.219541 1.021633 2.588451 4.030076 2.089516 2.495137 4.809127 4.982739 3.359366 4.541207 3.845275 4.921955 2.040403 1.869235 5.887142 6.025973 3.700745 5.494105 4.309725 5.933442 0.000000 2.082934 2.068840 4.516536 5.851985 3.438537 4.700120 6.258377 7.001734 4.118638 5.534156 6.059266 7.097720 1.114896 4.038880 7.348927 7.981664 3.828427 6.219671 6.482892 8.130216 2.214033 0.000000 C11H9NO 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 0 162.12379999999996 AuxInfo=1/0/N:12,11,10,8,7,6,9,13,4,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:22O1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s7s9;s6;s8s11;s1s2;s6;s7;s8;s9;s10;s11;s12;s2;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5835097 0.5774783 0.4231595 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= 4656 NPrTT= 24171 LenC2= 4391 LenP2D= 15544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.06D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -553.613082759766 -553.474147255022 0.138935504744 -553.757025511325 -0.282878256303 -553.787916941211 -0.030891429886 -553.831200091667 -0.043283150456 -553.836433125005 -0.005233033338 -553.837060982047 -0.000627857042 -553.837115780676 -0.000054798629 -553.837122194783 -0.000006414106 -553.837157248445 -0.000035053662 -553.837157032026 0.000000216419 -553.837157423088 -0.000000391062 -553.837157443980 -0.000000020891 -553.837157451620 -0.000000007641 -553.837157451800 -0.000000000180 -553.837157451818 -0.000000000017 -553.837157451820 -0.000000000003 -553.837157452 17 5.510656687738e+02 -2.698387236592e+03 8.887365399299e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452388. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.72D-15 1.45D-09 XBig12= 5.80D+02 1.36D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.72D-15 1.45D-09 XBig12= 1.18D+02 2.24D+00. 66 vectors produced by pass 2 Test12= 6.72D-15 1.45D-09 XBig12= 8.23D-01 1.03D-01. 66 vectors produced by pass 3 Test12= 6.72D-15 1.45D-09 XBig12= 4.92D-04 2.40D-03. 52 vectors produced by pass 4 Test12= 6.72D-15 1.45D-09 XBig12= 1.08D-07 3.17D-05. 11 vectors produced by pass 5 Test12= 6.72D-15 1.45D-09 XBig12= 1.08D-11 4.60D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.45D-09 XBig12= 2.50D-15 5.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 329 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.285 -7.555 152.016 -0.004 -0.005 49.964 411.468 -32.624 341.426 0.002 -0.022 73.115 (Enter /mnt/data/applications/G09/g09/l716.exe) PT853.200S 2017-06-29T16:30:12.000+02:00 -18.75224 -14.05588 -10.00964 -9.96349 -9.93242 -9.92633 -9.92349 -9.91928 -9.91619 -9.91559 -9.91122 -9.90847 -9.90527 -0.96043 -0.87703 -0.79964 -0.75280 -0.71156 -0.68150 -0.66577 -0.60153 -0.57432 -0.56806 -0.52448 -0.51306 -0.47168 -0.45808 -0.44713 -0.42655 -0.40026 -0.39455 -0.38972 -0.38094 -0.36224 -0.36016 -0.35230 -0.34005 -0.30948 -0.30594 -0.30482 -0.28360 -0.24193 -0.23066 -0.21514 -0.19150 -0.08171 -0.04963 -0.04560 0.00118 0.03222 0.04469 0.09448 0.10409 0.11168 0.11957 0.12367 0.12948 0.14212 0.14905 0.15916 0.18688 0.18817 0.21195 0.21635 0.23401 0.23698 0.24448 0.24575 0.25926 0.26799 0.26907 0.28528 0.29360 0.30871 0.31045 0.33046 0.33794 0.34100 0.34801 0.35924 0.36442 0.36717 0.37389 0.37980 0.39152 0.39439 0.39860 0.40826 0.40934 0.42426 0.43217 0.44468 0.46442 0.47842 0.48579 0.51438 0.54026 0.55204 0.57440 0.58364 0.58631 0.60048 0.62456 0.63165 0.63707 0.67607 0.70268 0.72613 0.72711 0.76005 0.77517 0.81410 0.85903 0.87402 0.88228 0.92988 0.94076 0.95983 0.99159 0.99830 1.00845 1.05082 1.06307 1.09683 1.13262 1.17358 1.17641 1.20245 1.23168 1.29988 1.32768 1.38785 1.43736 1.46053 1.65489 22.24843 22.40030 22.47062 22.56003 22.56728 22.61270 22.65144 22.68122 22.70776 22.75772 22.78126 31.47170 41.50733 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 O N C C C C C C C C C C C H H H H H H H H H -0.247284 -0.404637 0.186071 0.429997 0.312502 -0.328529 -0.462726 -0.422233 -0.378600 -0.231982 -0.272332 -0.242462 -0.070751 0.187413 0.239815 0.240767 0.305865 0.230296 0.229726 0.232071 0.300073 0.166941 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.247284 -0.104564 0.186071 0.429997 0.312502 -0.141116 -0.222911 -0.181465 -0.072736 -0.001686 -0.042606 -0.010391 0.096190 0.00000 1.27624566e+00 -9.16034523e-01 7.79220469e-04 1.96284803e+02 -7.55457323e+00 1.52016008e+02 -3.56091261e-03 -4.76455031e-03 4.99635654e+01 -13.0049 -6.4672 -0.0002 0.0003 0.0007 5.9060 48.8553 89.5887 173.4514 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 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 48.8518 89.5718 173.4491 176.6381 216.7231 254.1992 343.8495 420.6884 427.6003 457.1623 471.8860 509.2294 549.8913 562.3033 625.6165 649.9699 678.8352 738.9822 780.7565 783.2314 808.7677 839.1211 847.7418 868.9019 928.3244 942.4532 953.0735 987.4359 996.7284 999.3828 1040.3525 1080.3443 1131.6192 1157.4603 1182.3324 1197.1611 1235.1125 1270.6590 1280.8242 1356.3942 1384.8328 1410.0698 1418.9196 1440.4612 1454.3515 1487.5867 1535.8981 1589.9933 1598.1822 1634.7041 1643.2393 2926.5782 3106.2138 3125.8139 3130.4489 3143.4435 3155.1421 3164.5001 3192.1301 3539.4447 6.1356 3.2653 6.1551 4.0391 3.2032 8.9487 2.9845 4.3651 2.9119 6.5324 3.3540 7.1163 6.9600 2.2262 1.5095 3.1432 5.9148 1.3081 5.6921 2.0879 1.4004 6.4947 4.6835 1.8818 1.3829 1.5430 1.4177 1.3420 1.3557 5.3753 2.3405 2.1477 1.9685 1.4020 1.1029 1.3136 1.8979 1.6481 2.4200 2.2245 1.2694 2.7888 4.3369 2.5948 2.2780 2.4110 2.9294 7.2314 5.3342 6.6454 4.3625 1.0862 1.0867 1.0876 1.0871 1.0935 1.0966 1.1003 1.0949 1.0758 0.0086 0.0154 0.1091 0.0743 0.0886 0.3407 0.2079 0.4552 0.3137 0.8044 0.4400 1.0872 1.2400 0.4147 0.3481 0.7824 1.6059 0.4209 2.0444 0.7546 0.5397 2.6944 1.9831 0.8371 0.7022 0.8075 0.7588 0.7709 0.7935 3.1631 1.4925 1.4769 1.4852 1.1067 0.9084 1.1092 1.7058 1.5678 2.3391 2.4114 1.4344 3.2670 5.1445 3.1722 2.8389 3.1435 4.0715 10.7711 8.0273 10.4629 6.9404 5.4813 6.1778 6.2612 6.2769 6.3665 6.4318 6.4916 6.5735 7.9407 10.8506 3.9999 9.2753 2.3807 15.8826 3.1431 6.4567 2.7884 4.3428 8.1972 0.3557 0.1179 6.7093 0.0117 53.7182 15.6295 0.5762 24.3116 1.6017 71.8613 66.7427 6.8891 0.1850 20.7755 2.6429 3.2947 0.3698 0.3185 6.5479 2.2665 8.3990 6.5210 33.3036 0.3769 0.7488 1.1657 2.3153 3.2045 26.2900 29.3614 10.9000 37.3223 81.5149 0.8962 3.0274 231.0296 175.4099 17.0464 10.6614 29.9833 228.2153 116.1168 21.3338 0.6606 2.2617 29.0295 29.4846 26.6203 4.2786 18.1426 8 7 6 6 6 6 6 6 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