Gaussian 09 GINC-KIMIK2073 CBGUSER 000083658 EM64L-G09RevD.01 15-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 176.13049999999993 0 1 AuxInfo=1/0/N:9,14,12,13,10,11,8,4,7,6,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2/rA:26ONN2C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s5;s1s6;s4;s7;s7;s10;s11;s12s13;s2;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12563.inp" -scrdir="/scratch/" chk=000083658.chk nprocshared=4 mem=3GB #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 000083658 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 R26 R27 1 1 2 2 2 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 8 26 4 5 15 5 6 6 9 7 8 10 11 16 17 18 19 20 12 21 13 22 14 23 14 24 25 1.4285 0.9728 1.3665 1.3674 1.0117 1.3147 1.3723 1.3751 1.4714 1.4428 1.4716 1.3948 1.3948 1.0941 1.0943 1.0947 1.0945 1.0949 1.3949 1.0875 1.3949 1.0872 1.3949 1.086 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 5 2 2 6 2 2 3 3 3 4 5 5 10 1 1 1 6 6 16 4 4 4 18 18 19 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 5 15 15 6 6 9 9 3 7 7 4 8 8 10 11 11 6 16 17 16 17 17 18 19 20 19 20 20 12 21 21 13 22 22 14 23 23 14 24 24 13 25 25 107.6023 107.4502 125.7261 126.8169 104.7683 104.8319 122.4863 132.6818 111.781 122.0589 126.1601 111.1687 120.399 128.4324 120.0033 120.0015 119.9952 108.0032 108.0571 108.9064 111.0669 112.4705 108.2272 110.8965 110.3666 111.582 108.1403 107.6025 108.1217 120.0056 121.1997 118.7944 119.9992 121.8837 118.1119 119.9984 120.0171 119.9845 120.0068 120.0197 119.9732 119.9948 119.9986 120.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 5 5 15 15 4 4 15 15 6 6 5 5 2 2 9 9 2 2 2 6 6 6 2 2 3 3 3 3 3 4 4 4 5 5 11 11 5 5 10 10 7 7 21 21 7 7 22 22 10 10 23 23 11 11 24 24 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 16 17 6 9 6 9 3 7 3 7 2 7 4 8 3 8 3 8 18 19 20 18 19 20 10 11 10 11 1 16 17 1 16 17 12 21 12 21 13 22 13 22 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 25 -67.3038 172.4648 55.1154 -0.0093 -179.9917 -179.11 0.9075 -0.0202 -179.9722 179.0679 -0.8841 0.0403 179.9899 -0.0465 179.9204 0.0347 -179.9288 -179.9854 0.051 142.8914 -97.2922 22.9488 -37.0855 82.7309 -157.0281 149.956 -30.0612 -29.9888 149.994 -89.9516 28.372 149.8422 90.009 -151.6674 -30.1972 179.9696 -0.205 -0.0131 179.8122 -179.9696 -0.8123 0.0131 179.1704 0.0089 179.9709 -179.8206 0.1414 -0.0089 179.8091 -179.1977 0.6203 -0.0047 -179.9635 -179.9668 0.0745 0.0047 179.9635 -179.8134 0.1454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 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= 5886 NPrTT= 30220 LenC2= 5411 LenP2D= 18507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.32D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00076 0.00155 0.00825 0.01310 0.01720 0.01954 0.01992 0.02055 0.02119 0.02156 0.02157 0.02157 0.02159 0.02163 0.02173 0.02197 0.04165 0.04405 0.06561 0.07226 0.07440 0.07556 0.11177 0.13561 0.14838 0.15583 0.15810 0.15926 0.16001 0.16011 0.16029 0.16060 0.16128 0.16619 0.19336 0.21317 0.21983 0.22049 0.23568 0.24468 0.25008 0.25104 0.25835 0.31584 0.33865 0.34273 0.34310 0.34335 0.34588 0.35092 0.35199 0.35252 0.35270 0.35281 0.35656 0.36228 0.39775 0.40321 0.42231 0.42800 0.44409 0.45533 0.46106 0.46201 0.46871 0.47076 0.47443 0.50240 0.53093 0.55620 0.60557 RFO step: Lambda=-9.31660318D-07. 1 2 3 0.00099845 0.00000101 0.00000000 0.00001093 0.00001090 0.00001090 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 2.76950 1.88485 2.65518 2.64040 1.92539 2.56301 2.64822 2.64678 2.83441 2.77146 2.85237 2.68913 2.68916 2.10142 2.08796 2.08330 2.09222 2.09148 2.66137 2.06797 2.66598 2.07417 2.67581 2.07040 2.67233 2.07056 2.06997 1.84634 1.90250 2.18090 2.19970 1.86199 1.82486 2.14955 2.30877 1.90667 2.17823 2.19828 1.92872 2.06076 2.29370 2.07561 2.13557 2.07200 1.92998 1.91033 1.87217 1.92347 1.94084 1.88574 1.91768 1.96044 1.95569 1.87298 1.87419 1.87890 2.10348 2.06446 2.11525 2.10458 2.10951 2.06910 2.10183 2.08796 2.09339 2.09949 2.08924 2.09445 2.08499 2.10027 2.09792 0.48963 -1.63261 2.60874 0.00742 -3.13673 3.13575 -0.00839 -0.00703 3.13398 -3.13519 0.00582 0.00352 -3.13748 0.00124 -3.14041 -0.00535 3.13631 3.13913 -0.00240 3.02812 -1.17156 0.94615 -0.11681 1.96670 -2.19878 3.14106 -0.00136 -0.00121 3.13955 -0.55868 1.55578 -2.63668 2.58284 -1.58588 0.50484 3.13972 -0.00244 -0.00107 3.13995 -3.13993 0.00117 0.00083 -3.14125 0.00056 -3.14132 -3.14045 0.00086 -0.00007 3.14135 -3.14119 0.00023 0.00022 3.14145 -3.14109 0.00014 -0.00046 3.14149 3.14131 0.00007 -0.00022 -0.00002 0.00007 -0.00003 0.00000 0.00003 -0.00010 -0.00008 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00009 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00006 -0.00002 -0.00003 0.00004 -0.00001 0.00006 -0.00017 0.00011 -0.00001 0.00001 -0.00001 -0.00029 0.00000 0.00018 0.00014 0.00002 -0.00005 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00009 0.00004 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00008 -0.00002 0.00003 0.00008 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00007 -0.00002 -0.00001 0.00001 0.00002 0.00015 -0.00005 0.00004 -0.00001 0.00018 0.00002 0.00000 -0.00006 0.00011 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00010 0.00002 0.00000 -0.00006 0.00002 0.00005 0.00008 -0.00013 -0.00002 -0.00011 0.00013 -0.00007 -0.00016 0.00014 0.00009 -0.00010 0.00001 0.00005 -0.00026 0.00030 -0.00006 -0.00008 0.00005 0.00007 -0.00006 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00014 0.00014 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00003 -0.00192 -0.00171 -0.00183 0.00001 -0.00040 -0.00023 -0.00064 0.00007 -0.00002 0.00031 0.00021 -0.00012 -0.00002 0.00013 -0.00032 -0.00009 0.00030 0.00036 0.00075 -0.00091 -0.00089 -0.00095 -0.00144 -0.00141 -0.00148 0.00284 0.00300 0.00272 0.00289 0.00335 0.00304 0.00300 0.00289 0.00257 0.00254 0.00002 0.00003 -0.00014 -0.00013 0.00006 0.00048 0.00022 0.00064 -0.00001 0.00001 -0.00002 0.00000 -0.00015 0.00003 -0.00057 -0.00039 0.00008 0.00001 0.00006 -0.00001 0.00000 0.00007 -0.00018 -0.00011 0.00015 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00021 0.00003 -0.00004 0.00001 -0.00010 -0.00002 0.00000 0.00009 -0.00008 -0.00003 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00006 -0.00004 0.00010 -0.00001 0.00014 -0.00014 0.00006 0.00003 -0.00009 -0.00009 0.00011 -0.00002 -0.00019 0.00027 -0.00012 0.00010 0.00008 -0.00013 -0.00010 0.00008 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00014 -0.00015 0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00003 0.00050 0.00033 0.00041 -0.00004 0.00038 0.00026 0.00068 -0.00004 0.00004 -0.00035 -0.00027 0.00011 0.00003 -0.00014 0.00045 0.00012 -0.00059 -0.00036 -0.00106 0.00084 0.00080 0.00088 0.00139 0.00135 0.00143 -0.00347 -0.00365 -0.00338 -0.00356 -0.00081 -0.00054 -0.00059 -0.00007 0.00020 0.00016 -0.00001 -0.00002 0.00016 0.00015 -0.00008 -0.00060 -0.00026 -0.00078 0.00002 -0.00001 0.00003 0.00001 0.00017 -0.00004 0.00068 0.00047 -0.00011 -0.00002 -0.00008 0.00001 0.00001 -0.00007 0.00022 0.00013 -0.00012 0.00005 0.00002 -0.00002 0.00000 0.00001 -0.00006 -0.00002 -0.00001 0.00000 0.00009 0.00000 0.00000 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00004 -0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00010 0.00009 0.00000 0.00001 -0.00001 -0.00014 0.00002 0.00018 0.00004 -0.00001 -0.00007 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00142 -0.00138 -0.00141 -0.00003 0.00000 0.00003 0.00005 0.00002 0.00000 -0.00004 -0.00005 0.00000 0.00001 -0.00002 0.00021 0.00003 -0.00024 0.00000 -0.00027 -0.00008 -0.00010 -0.00008 -0.00005 -0.00006 -0.00004 -0.00064 -0.00065 -0.00065 -0.00067 0.00253 0.00249 0.00241 0.00282 0.00277 0.00270 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00012 -0.00004 -0.00013 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00012 0.00009 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00002 2.76938 1.88490 2.65520 2.64038 1.92539 2.56302 2.64817 2.64675 2.83440 2.77146 2.85246 2.68913 2.68917 2.10146 2.08799 2.08330 2.09222 2.09148 2.66137 2.06797 2.66597 2.07417 2.67580 2.07039 2.67234 2.07056 2.06997 1.84624 1.90252 2.18090 2.19969 1.86201 1.82484 2.14959 2.30875 1.90664 2.17826 2.19828 1.92873 2.06067 2.29379 2.07561 2.13558 2.07199 1.92984 1.91035 1.87235 1.92351 1.94082 1.88567 1.91766 1.96046 1.95570 1.87297 1.87420 1.87890 2.10349 2.06447 2.11523 2.10458 2.10952 2.06909 2.10183 2.08796 2.09340 2.09949 2.08924 2.09445 2.08499 2.10028 2.09792 0.48821 -1.63399 2.60733 0.00739 -3.13673 3.13578 -0.00834 -0.00701 3.13398 -3.13523 0.00577 0.00352 -3.13746 0.00122 -3.14020 -0.00532 3.13607 3.13913 -0.00267 3.02804 -1.17165 0.94607 -0.11685 1.96664 -2.19882 3.14042 -0.00201 -0.00187 3.13888 -0.55615 1.55827 -2.63427 2.58566 -1.58311 0.50754 3.13973 -0.00244 -0.00105 3.13997 -3.13996 0.00105 0.00080 -3.14138 0.00056 -3.14132 -3.14044 0.00086 -0.00005 3.14134 -3.14107 0.00032 0.00020 3.14144 -3.14110 0.00014 -0.00045 3.14149 3.14134 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000052 0.005578 0.000998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.405930e-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 R26 R27 1 1 2 2 2 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 8 26 4 5 15 5 6 6 9 7 8 10 11 16 17 18 19 20 12 21 13 22 14 23 14 24 25 1.4656 0.9974 1.4051 1.3972 1.0189 1.3563 1.4014 1.4006 1.4999 1.4666 1.5094 1.423 1.423 1.112 1.1049 1.1024 1.1072 1.1068 1.4083 1.0943 1.4108 1.0976 1.416 1.0956 1.4141 1.0957 1.0954 -DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 4 4 5 5 2 2 6 2 2 3 3 3 4 5 5 10 1 1 1 6 6 16 4 4 4 18 18 19 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 5 15 15 6 6 9 9 3 7 7 4 8 8 10 11 11 6 16 17 16 17 17 18 19 20 19 20 20 12 21 21 13 22 22 14 23 23 14 24 24 13 25 25 105.7872 109.0055 124.9562 126.0335 106.6841 104.5568 123.1601 132.2829 109.2444 124.8033 125.9523 110.5075 118.073 131.4195 118.9239 122.3593 118.7168 110.5798 109.4539 107.2673 110.2067 111.2018 108.0448 109.8751 112.3249 112.0527 107.3136 107.3832 107.6531 120.5205 118.2846 121.1949 120.5834 120.8658 118.5507 120.4262 119.6313 119.9424 120.2919 119.7048 120.0034 119.4612 120.3367 120.2021 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 5 5 15 15 4 4 15 15 6 6 5 5 2 2 9 9 2 2 2 6 6 6 2 2 3 3 3 3 3 4 4 4 5 5 11 11 5 5 10 10 7 7 21 21 7 7 22 22 10 10 23 23 11 11 24 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 8 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 16 17 6 9 6 9 3 7 3 7 2 7 4 8 3 8 3 8 18 19 20 18 19 20 10 11 10 11 1 16 17 1 16 17 12 21 12 21 13 22 13 22 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 28.0536 -93.5416 149.4698 0.4251 -179.7211 179.6654 -0.4808 -0.4029 179.5636 -179.633 0.3336 0.2019 -179.7642 0.0712 -179.9322 -0.3067 179.6972 179.8587 -0.1373 173.4988 -67.1252 54.2105 -6.6926 112.6835 -125.9808 179.9695 -0.078 -0.0695 179.883 -32.0101 89.1398 -151.0707 147.9857 -90.8644 28.9251 179.8928 -0.1399 -0.0614 179.9059 -179.9049 0.0672 0.0477 -179.9803 0.0318 -179.9845 -179.9345 0.0492 -0.0042 179.9859 -179.9769 0.0133 0.0126 179.9919 -179.9711 0.0082 -0.0263 179.9943 179.9836 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:9,14,12,13,10,11,8,4,7,6,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2/rA:26ONN2C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s5;s1s6;s4;s7;s7;s10;s11;s12s13;s2;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.275895 0.000000 3.169059 2.220849 0.000000 3.266122 1.366478 2.266487 0.000000 4.187039 1.367377 1.314676 2.204000 0.000000 2.346407 2.172613 1.372270 1.375123 2.128676 0.000000 5.465560 2.458779 2.459331 3.584556 1.442768 3.540923 0.000000 1.428485 3.617606 2.468299 2.563657 3.530852 1.471607 4.879591 0.000000 3.835283 2.488359 3.715112 1.471362 3.615015 2.607522 4.916262 3.288105 0.000000 6.065116 3.666023 2.977861 4.622362 2.457596 4.264613 1.394837 5.400897 6.023706 0.000000 6.386965 2.931386 3.648166 4.238203 2.457580 4.531489 1.394846 5.943223 5.356479 2.415877 0.000000 7.390418 4.835480 4.352866 5.915825 3.735814 5.641951 2.416022 6.785244 7.274830 1.394866 2.789710 0.000000 7.656736 4.305207 4.836170 5.620743 3.735755 5.846256 2.415951 7.224360 6.732728 2.789578 1.394866 2.415877 0.000000 8.095637 5.092116 5.119431 6.333298 4.232582 6.310959 2.789815 7.586262 7.579298 2.415979 2.416004 1.394889 1.394799 0.000000 5.184895 1.011670 3.190972 2.122537 2.133342 3.155513 2.770416 4.570008 2.779406 4.064371 2.784996 5.044310 4.084335 5.052367 0.000000 2.050980 4.248917 2.620440 3.396370 3.856823 2.126078 5.050490 1.094102 4.267050 5.286888 6.264738 6.643291 7.445045 7.607446 5.239378 0.000000 2.061780 4.043869 3.342359 2.798718 4.241131 2.143355 5.642691 1.094254 3.056154 6.220391 6.654622 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74283 -14.05217 -13.97440 -9.94903 -9.93786 -9.93054 -9.91483 -9.91436 -9.90678 -9.90660 -9.90471 -9.90179 -9.90128 -9.89838 -0.96026 -0.93165 -0.81706 -0.79144 -0.73501 -0.69228 -0.68214 -0.65457 -0.61635 -0.57909 -0.55585 -0.53960 -0.51887 -0.49643 -0.46103 -0.43868 -0.42425 -0.42130 -0.40817 -0.39764 -0.38678 -0.37907 -0.37687 -0.37137 -0.36395 -0.35345 -0.33098 -0.30874 -0.30398 -0.27107 -0.25511 -0.24286 -0.23066 -0.21564 -0.20502 -0.18354 -0.05127 -0.03678 0.00267 0.02891 0.04613 0.05508 0.09499 0.10493 0.10860 0.11798 0.13227 0.13749 0.14033 0.14471 0.15238 0.16121 0.16906 0.17106 0.18589 0.18911 0.20248 0.21533 0.22226 0.22849 0.24233 0.25039 0.26347 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13232 0.85950 0.94735 0.89242 1.30877 1.11614 1.03294 0.50061 0.34486 0.27836 1.15913 0.83104 0.83725 0.70525 1.00557 1.01083 1.13119 0.12942 0.16930 0.45314 1.15973 0.83027 0.88742 0.74364 0.93281 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0.23196 0.51295 0.25912 0.51564 0.21506 0.52263 0.25687 0.52047 0.24556 0.52100 0.24862 0.52040 0.24539 0.50181 0.16878 -0.2112 -5.6015 1.3232 5.7596 -71.8823 -77.7812 -84.7502 -11.9952 4.1058 7.1014 6.2556 0.3567 -6.6123 -11.9952 4.1058 7.1014 -34.7473 -16.0148 -1.0140 -22.9585 -30.4030 6.9023 0.6511 -2.3102 10.7733 4.2689 -3397.2645 -708.2452 -218.5531 -145.4062 37.2230 -21.7597 21.9541 -12.5773 -6.2566 -763.1062 -663.5505 -165.7778 88.1590 30.2621 -8.7647 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 0 176.13049999999993 AuxInfo=1/0/N:9,14,12,13,10,11,8,4,7,6,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2/rA:26ONN2C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s5;s1s6;s4;s7;s7;s10;s11;s12s13;s2;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.550912 0.000000 2.781802 2.245217 0.000000 3.760157 1.405058 2.302354 0.000000 4.083914 1.397237 1.356287 2.281475 0.000000 2.445682 2.219267 1.401379 1.400613 2.212401 0.000000 5.205156 2.538180 2.515171 3.696046 1.466595 3.641638 0.000000 1.465557 3.712759 2.496608 2.652787 3.630107 1.509412 4.980000 0.000000 4.691911 2.555265 3.779052 1.499905 3.718127 2.652964 5.059465 3.408387 0.000000 5.280126 3.800236 2.954818 4.750614 2.488905 4.317321 1.423025 5.399832 6.206146 0.000000 6.521522 3.026232 3.799702 4.399482 2.531803 4.719802 1.423045 6.161598 5.536089 2.448679 0.000000 6.613084 4.992545 4.362920 6.068650 3.787205 5.718767 2.458447 6.802082 7.485901 1.408337 2.822204 0.000000 7.641475 4.435847 4.975609 5.801155 3.818284 6.030477 2.461350 7.422699 6.944248 2.824770 1.410775 2.444271 0.000000 7.688284 5.257230 5.209325 6.518435 4.314281 6.456194 2.848110 7.705139 7.812436 2.451165 2.450037 1.415976 1.414138 0.000000 5.551224 1.018872 3.224889 2.157018 2.159923 3.206048 2.859086 4.674334 2.840562 4.255685 2.840226 5.265778 4.210284 5.256271 0.000000 2.114241 4.225341 3.016133 3.190345 4.131374 2.162049 5.431149 1.112025 3.832000 5.793320 6.612924 7.171495 7.849703 8.099027 5.160393 0.000000 2.080861 4.148733 3.378878 2.882879 4.352313 2.169202 5.763244 1.104903 3.173064 6.307962 6.842126 7.711829 8.156323 8.543359 5.012379 1.794047 0.000000 4.363553 3.445058 4.151939 2.142286 4.412895 2.819619 5.835905 3.052204 1.102433 6.853649 6.468639 8.194540 7.878632 8.652098 3.881925 3.439562 2.515173 0.000000 5.473562 2.954092 4.366905 2.176491 4.176780 3.337178 5.422527 4.093454 1.107155 6.621472 5.759021 7.848125 7.139483 8.080999 3.034322 4.258062 3.948417 1.779785 0.000000 5.354369 2.868510 4.385707 2.172830 4.128999 3.397327 5.344880 4.218528 1.106762 6.570654 5.633814 7.778479 7.009244 7.976543 2.882045 4.799613 3.873264 1.780264 1.787149 0.000000 4.495310 4.067227 2.588823 4.728920 2.670131 3.986621 2.167567 4.818140 6.227505 1.094321 3.432757 2.185739 3.918943 3.449788 4.730597 5.176141 5.787733 6.717615 6.714956 6.699301 0.000000 6.834890 2.734587 4.142353 4.133763 2.786948 4.773193 2.198281 6.275268 5.033086 3.453267 1.097605 3.919559 2.162214 3.433724 2.198029 6.737946 6.824141 6.051428 5.163127 5.008796 4.350826 0.000000 6.960464 5.943072 5.008589 6.919226 4.658028 6.404062 3.447875 7.330824 8.375904 2.170143 3.917806 1.095606 3.438318 2.180365 6.296029 7.659349 8.284412 9.012640 8.768686 8.714078 2.516880 5.015158 0.000000 8.631193 5.096482 5.937058 6.497131 4.701934 6.892621 3.450914 8.331855 7.499054 3.920457 2.173197 3.439102 1.095692 2.179436 4.673602 8.761351 9.008375 8.495545 7.614620 7.462305 5.014600 2.478342 4.346606 0.000000 8.703076 6.333226 6.281798 7.609015 5.409620 7.545396 3.943492 8.774083 8.887176 3.443864 3.442628 2.184410 2.181312 1.095382 6.279277 9.154107 9.623203 9.740127 9.133910 9.023689 4.357930 4.334213 2.516085 2.513074 0.000000 0.997418 4.235553 2.180340 3.743774 3.495331 2.380276 4.441072 1.984464 4.922364 4.361929 5.810526 5.664226 6.842729 6.788536 5.241491 2.566241 2.835982 4.809398 5.672624 5.562033 3.527480 6.246673 5.973773 7.866475 7.780949 0.000000 1.4094852 0.3751990 0.2991005 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= 161 161 161 161 161 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 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 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 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 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 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 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= 5886 NPrTT= 30220 LenC2= 5401 LenP2D= 18377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.57D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -610.027548062087 -610.073404321653 -0.045856259567 -610.228644877313 -0.155240555660 -610.246550568472 -0.017905691159 -610.273285709701 -0.026735141229 -610.275326173517 -0.002040463815 -610.275360147320 -0.000033973804 -610.275373974002 -0.000013826682 -610.275375591934 -0.000001617932 -610.275375334077 0.000000257857 -610.275375532392 -0.000000198315 -610.275375537259 -0.000000004867 -610.275375637694 -0.000000100435 -610.275375640658 -0.000000002964 -610.275375640778 -0.000000000120 -610.275375640780 -0.000000000002 -610.275375640786 -0.000000000006 -610.275375641 17 6.084760461580e+02 -3.084382534551e+03 1.034489899269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.30883914e-02 -2.20381822e+00 5.20574698e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.014976254 0.026701933 -0.026344948 -0.008067131 -0.018650361 -0.002540071 0.002085015 0.028364425 0.002810940 0.014179742 -0.012090133 -0.001753806 -0.038195465 -0.004236072 -0.001530229 0.017453113 0.015946401 0.014993931 0.009449027 -0.000649581 0.000631432 0.001235291 -0.003408707 0.012527193 0.008116481 -0.004996592 0.002484515 -0.004635683 0.016038574 0.006457539 -0.007932197 -0.012759637 -0.004766209 -0.002257542 0.007850127 0.003429957 -0.004830466 -0.008793441 -0.004023849 -0.014875602 0.000270149 -0.001173682 -0.003759699 -0.004561445 0.000713373 -0.002310922 0.004284719 -0.001712624 0.005576497 -0.004926194 0.010730550 0.006022272 -0.000663081 -0.001713532 0.005185579 -0.004284746 0.006539361 -0.000596501 -0.005977709 -0.002065692 0.006785034 0.001172519 0.000513201 0.005369439 -0.003697037 -0.003329780 -0.002878616 0.005209920 0.002605471 -0.003401627 -0.004777540 -0.003055730 -0.006680267 0.000248390 -0.000530894 0.003987974 -0.011614882 -0.009896416 0.038195465 0.009939802 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -610.298387705690 -610.300378561248 -0.001990855558 -610.300359137649 0.000019423599 -610.300396433793 -0.000037296144 -610.300397973931 -0.000001540138 -610.300449704030 -0.000051730099 -610.300449759074 -0.000000055044 -610.300449899600 -0.000000140526 -610.300449965785 -0.000000066185 -610.300449981353 -0.000000015568 -610.300449981993 -0.000000000641 -610.300449981989 0.000000000005 -610.300449982011 -0.000000000023 -610.300449982 13 6.072989530355e+02 -3.053700116590e+03 1.019758489078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.734366 -14.060657 -13.992547 -9.969602 -9.951584 -9.939530 -9.930769 -9.926915 -9.918826 -9.917825 -9.915026 -9.912009 -9.911194 -9.907939 -0.943546 -0.905097 -0.808187 -0.786099 -0.729984 -0.689795 -0.682052 -0.649652 -0.612051 -0.578506 -0.556855 -0.542807 -0.514364 -0.493144 -0.454067 -0.433122 -0.420930 -0.413363 -0.405179 -0.393816 -0.383640 -0.382351 -0.378446 -0.370467 -0.362894 -0.351823 -0.329521 -0.316664 -0.307327 -0.273860 -0.257404 -0.242551 -0.232737 -0.231101 -0.199595 -0.186396 -0.068848 -0.043899 0.002349 0.024572 0.032165 0.066670 0.085387 0.100455 0.108865 0.111005 0.122253 0.129728 0.132805 0.136597 0.143147 0.155435 0.161159 0.170136 0.174969 0.191092 0.194814 0.206474 0.213723 0.217212 0.225980 0.236597 0.251370 0.263859 0.268641 0.270916 0.277336 0.297226 0.306081 0.313266 0.316415 0.325531 0.332990 0.339304 0.353844 0.361860 0.362959 0.374940 0.377663 0.381131 0.385635 0.399742 0.401741 0.418295 0.430958 0.434447 0.452701 0.463544 0.476602 0.493574 0.502849 0.509233 0.534664 0.541824 0.568031 0.591823 0.592800 0.618125 0.642643 0.645420 0.650329 0.659966 0.682232 0.697726 0.713015 0.761681 0.811996 0.818449 0.837288 0.860228 0.881861 0.895558 0.917085 0.935137 0.967979 0.974579 0.989235 1.012370 1.016941 1.034021 1.045960 1.055438 1.078419 1.092801 1.130303 1.171485 1.180007 1.203365 1.245308 1.282537 1.293718 1.336648 1.370072 1.477374 1.553649 1.645641 22.298134 22.413042 22.505292 22.548962 22.585354 22.598429 22.616328 22.675303 22.692520 22.702804 22.772362 31.456491 31.588546 41.506968 29.119027 22.044291 22.046355 15.954626 15.956159 15.958822 15.954065 15.953912 15.954848 15.956156 15.955873 15.956159 15.955784 15.954438 1.799581 2.495686 2.087823 1.503433 1.612787 1.577502 1.610032 1.667212 1.617410 1.663276 1.453093 1.581610 1.655937 1.236593 1.300293 1.421055 1.387390 1.279440 1.411029 1.379379 1.228373 1.305954 1.234390 1.115978 1.208952 1.553157 1.021779 1.462766 1.374925 2.056983 1.400951 1.511132 1.203294 1.913045 2.106174 1.490550 1.574042 1.372942 1.723539 1.812601 1.323145 1.389969 1.421886 1.179716 1.755028 1.282060 1.329360 1.228792 1.234597 1.191948 1.287354 1.309994 1.286388 1.202320 1.405096 1.440757 1.557060 1.562198 1.420402 1.321743 1.293771 1.457329 1.292628 1.300800 1.398439 1.788390 1.723663 1.300922 1.848366 1.730039 1.937627 1.488492 1.660212 1.844204 1.511802 1.728637 1.766883 1.789071 1.949316 1.648791 1.682724 1.754477 1.804274 1.871568 1.556267 2.484023 2.634388 2.197254 1.547500 2.649654 1.740542 2.443286 1.981798 2.703152 2.393159 2.021254 2.115719 3.161075 1.983341 1.925194 2.396902 2.602733 2.447737 2.679211 2.370377 2.324968 2.766854 2.929031 2.678727 2.821551 2.829330 2.934873 2.714391 2.767950 2.804208 2.763951 2.925716 2.956630 2.784107 2.637603 3.009427 2.684312 2.657418 2.695409 2.599865 2.918798 2.848164 2.629575 2.838515 2.739047 2.675983 3.150934 3.283964 2.901590 4.246461 4.766223 57.409684 57.414041 57.410178 57.405777 57.400107 57.398771 57.389017 57.396877 57.392914 57.393218 57.380524 80.071603 80.070578 105.851770 6.072989530355D+02 PT4484.200S 2017-06-15T05:07:36.000+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 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.413272 -0.432109 -0.033280 0.240534 0.042209 0.071849 0.342243 -0.489145 -0.788945 -0.391438 -0.406842 -0.234364 -0.245458 -0.241998 0.313354 0.244336 0.186267 0.234041 0.256328 0.227928 0.269303 0.220498 0.233964 0.230383 0.234206 0.329411 0.00000 -9.93953 -9.93077 -9.92692 -9.91883 -9.91783 -9.91503 -9.91201 -9.91119 -9.90794 -0.94355 -0.90510 -0.80819 -0.78610 -0.72998 -0.68980 -0.68205 -0.64965 -0.61205 -0.57851 -0.55685 -0.54281 -0.51436 -0.49314 -0.45407 -0.43312 -0.42093 -0.41336 -0.40518 -0.39382 -0.38364 -0.38235 -0.37845 -0.37047 -0.36289 -0.35182 -0.32952 -0.31666 -0.30733 -0.27386 -0.25740 -0.24255 -0.23274 -0.23110 -0.19959 -0.18640 -0.06885 -0.04390 0.00235 0.02457 0.03217 0.06667 0.08539 0.10046 0.10887 0.11101 0.12225 0.12973 0.13281 0.13660 0.14315 0.15544 0.16116 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0.26297 1.17441 0.81413 0.75499 0.52898 0.91874 0.93679 0.74933 -0.01566 0.11692 0.24585 1.17441 0.81414 0.75501 0.52479 0.91953 0.93063 0.75459 0.04369 0.07862 0.24268 1.17442 0.81417 0.75622 0.52431 0.93801 0.90850 0.75444 0.14708 -0.02077 0.24555 0.49307 0.19769 0.51283 0.28066 0.51516 0.28235 0.50778 0.24473 0.50693 0.25105 0.50728 0.25599 0.51169 0.21897 0.51929 0.28863 0.51574 0.25496 0.51616 0.25807 0.51556 0.25324 0.47341 0.16312 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 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.449653 -0.455298 -0.153926 0.250627 0.073917 0.050586 0.353927 -0.395417 -0.790674 -0.374574 -0.360649 -0.224503 -0.238088 -0.241918 0.309248 0.206506 0.202494 0.247498 0.242016 0.236725 0.269337 0.192082 0.229296 0.225768 0.231201 0.363470 0.00000 -6.99381720e-01 -2.08748564e+00 3.73380484e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7777 -5.3059 0.9490 5.6756 -78.1397 -75.2693 -87.7154 -14.1233 5.2350 1.2682 2.2351 5.1055 -7.3406 -14.1233 5.2350 1.2682 -69.5264 -23.2683 0.8548 -39.2163 -44.5039 12.5370 1.4074 1.6930 2.8080 8.3732 -3412.7214 -944.2776 -128.7975 -163.1719 6.8195 -71.8548 36.6598 -77.2999 36.4505 -823.3353 -683.0778 -194.1787 44.1301 -2.4172 5.4034 0 -610.30045 6.129E-9 5.529E-5 1.661732,3.7958216,-5.4575536,-10.500305,3.8921112,0.9428727 C01 [X(C11H12N2O1)] -0.6993817 -2.0874856 0.3733805 @ -0.000099100 -0.000163619 -0.000005512 -0.000070867 0.000065421 0.000077038 0.000165840 0.000050315 -0.000095993 0.000069967 0.000040011 0.000026824 -0.000043355 -0.000072567 0.000007816 -0.000115102 -0.000119999 -0.000121413 0.000013438 -0.000009874 -0.000007159 0.000033470 0.000151545 -0.000149232 -0.000019250 0.000009167 -0.000019138 -0.000019448 0.000008461 -0.000005955 0.000008328 0.000015333 0.000001050 0.000008726 -0.000004789 -0.000004024 0.000003855 -0.000000608 -0.000002016 -0.000003151 -0.000000518 -0.000000640 0.000003111 0.000004248 -0.000016500 0.000035614 0.000069464 0.000075254 -0.000003072 -0.000021636 0.000079663 0.000013731 0.000028116 0.000010561 0.000015771 0.000004798 0.000001858 -0.000008317 -0.000013349 0.000000578 -0.000004350 -0.000003497 0.000008764 -0.000007156 -0.000004892 0.000001184 -0.000000664 -0.000001386 -0.000004475 0.000001011 -0.000003068 -0.000000108 0.000001135 -0.000003368 -0.000001143 0.000019836 -0.000023708 0.000142717 176.13049999999993 AuxInfo=1/0/N:9,14,12,13,10,11,8,4,7,6,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2/rA:26ONN2C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s5;s1s6;s4;s7;s7;s10;s11;s12s13;s2;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000083658 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:9,14,12,13,10,11,8,4,7,6,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2/rA:26ONN2C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s5;s1s6;s4;s7;s7;s10;s11;s12s13;s2;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13904.inp" -scrdir="/scratch/" chk=000083658-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 000083658 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000173 0.000058 0.041021 0.011862 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.590916e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 816.3422404270 164 384 164 50 50 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 0 176.13049999999993 AuxInfo=1/0/N:9,14,12,13,10,11,8,4,7,6,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2/rA:26ONN2C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s5;s1s6;s4;s7;s7;s10;s11;s12s13;s2;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.550912 0.000000 2.781802 2.245216 0.000000 3.760156 1.405058 2.302353 0.000000 4.083914 1.397238 1.356286 2.281475 0.000000 2.445682 2.219267 1.401379 1.400613 2.212401 0.000000 5.205157 2.538180 2.515172 3.696046 1.466595 3.641638 0.000000 1.465557 3.712759 2.496608 2.652787 3.630106 1.509411 4.980000 0.000000 4.691911 2.555265 3.779052 1.499906 3.718127 2.652965 5.059464 3.408387 0.000000 5.280126 3.800236 2.954818 4.750614 2.488905 4.317321 1.423026 5.399832 6.206146 0.000000 6.521522 3.026232 3.799702 4.399482 2.531803 4.719802 1.423044 6.161598 5.536089 2.448680 0.000000 6.613084 4.992545 4.362920 6.068650 3.787205 5.718767 2.458448 6.802082 7.485901 1.408337 2.822204 0.000000 7.641475 4.435847 4.975609 5.801154 3.818284 6.030476 2.461349 7.422699 6.944247 2.824770 1.410775 2.444271 0.000000 7.688283 5.257230 5.209325 6.518434 4.314280 6.456193 2.848109 7.705138 7.812435 2.451165 2.450036 1.415976 1.414138 0.000000 5.551224 1.018873 3.224889 2.157019 2.159924 3.206049 2.859086 4.674334 2.840562 4.255685 2.840226 5.265779 4.210284 5.256270 0.000000 2.114240 4.225340 3.016132 3.190345 4.131373 2.162049 5.431149 1.112024 3.832001 5.793319 6.612923 7.171495 7.849702 8.099026 5.160393 0.000000 2.080861 4.148732 3.378878 2.882879 4.352313 2.169202 5.763244 1.104904 3.173064 6.307962 6.842126 7.711829 8.156323 8.543359 5.012380 1.794047 0.000000 4.363553 3.445058 4.151939 2.142286 4.412895 2.819619 5.835906 3.052204 1.102434 6.853649 6.468639 8.194541 7.878632 8.652097 3.881926 3.439562 2.515173 0.000000 5.473562 2.954092 4.366904 2.176491 4.176780 3.337178 5.422527 4.093454 1.107155 6.621473 5.759021 7.848125 7.139483 8.080999 3.034323 4.258063 3.948417 1.779786 0.000000 5.354368 2.868509 4.385706 2.172830 4.128998 3.397327 5.344879 4.218527 1.106762 6.570654 5.633813 7.778479 7.009243 7.976542 2.882045 4.799613 3.873263 1.780264 1.787149 0.000000 4.495310 4.067227 2.588824 4.728919 2.670131 3.986620 2.167568 4.818140 6.227505 1.094321 3.432757 2.185739 3.918942 3.449788 4.730597 5.176140 5.787733 6.717615 6.714955 6.699300 0.000000 6.834890 2.734587 4.142353 4.133763 2.786948 4.773193 2.198281 6.275268 5.033086 3.453268 1.097606 3.919560 2.162214 3.433724 2.198029 6.737946 6.824140 6.051428 5.163127 5.008796 4.350827 0.000000 6.960465 5.943073 5.008590 6.919226 4.658028 6.404062 3.447875 7.330825 8.375904 2.170143 3.917806 1.095606 3.438318 2.180365 6.296029 7.659348 8.284412 9.012640 8.768686 8.714078 2.516880 5.015159 0.000000 8.631193 5.096482 5.937058 6.497130 4.701933 6.892621 3.450914 8.331854 7.499054 3.920457 2.173197 3.439102 1.095691 2.179436 4.673601 8.761350 9.008375 8.495545 7.614619 7.462304 5.014600 2.478342 4.346605 0.000000 8.703076 6.333226 6.281799 7.609016 5.409620 7.545396 3.943493 8.774084 8.887176 3.443865 3.442629 2.184410 2.181313 1.095383 6.279277 9.154107 9.623204 9.740128 9.133911 9.023689 4.357931 4.334214 2.516085 2.513074 0.000000 0.997419 4.235553 2.180340 3.743774 3.495330 2.380276 4.441073 1.984465 4.922364 4.361929 5.810526 5.664226 6.842728 6.788535 5.241492 2.566241 2.835983 4.809398 5.672624 5.562032 3.527479 6.246673 5.973773 7.866474 7.780949 0.000000 C11H12N2O 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 0 176.13049999999993 AuxInfo=1/0/N:9,14,12,13,10,11,8,4,7,6,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.2/rA:26ONN2C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s2s3;s3s4;s5;s1s6;s4;s7;s7;s10;s11;s12s13;s2;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4094853 0.3751990 0.2991005 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= 5886 NPrTT= 30220 LenC2= 5401 LenP2D= 18377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.57D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -610.083985695935 -610.123826116016 -0.039840420081 -610.261042188181 -0.137216072165 -610.279688092584 -0.018645904403 -610.297912288402 -0.018224195818 -610.300280939365 -0.002368650963 -610.300326873663 -0.000045934298 -610.300341761787 -0.000014888124 -610.300344331272 -0.000002569485 -610.300434523227 -0.000090191955 -610.300434636211 -0.000000112984 -610.300434733938 -0.000000097727 -610.300434807799 -0.000000073861 -610.300434812810 -0.000000005011 -610.300434813234 -0.000000000424 -610.300434813261 -0.000000000027 -610.300434813262 -0.000000000001 -610.300434813 17 6.072990608300e+02 -3.053700438718e+03 1.019758702648e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790965. 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= 13530 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= 7.04D-15 1.23D-09 XBig12= 5.68D+02 1.90D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 9.20D+01 1.82D+00. 78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 5.64D-01 1.15D-01. 78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 2.70D-04 1.51D-03. 53 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 4.13D-08 1.75D-05. 8 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 4.84D-12 2.14D-07. 2 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 1.13D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 375 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.266 -10.800 141.761 -3.088 -3.266 63.343 405.136 -17.841 292.843 -6.584 -9.366 97.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1031S 2017-06-15T05:12:00.000+02:00 -18.73436 -14.06066 -13.99254 -9.96960 -9.95158 -9.93953 -9.93076 -9.92691 -9.91883 -9.91782 -9.91502 -9.91201 -9.91119 -9.90793 -0.94354 -0.90509 -0.80819 -0.78610 -0.72998 -0.68979 -0.68205 -0.64965 -0.61205 -0.57850 -0.55685 -0.54280 -0.51436 -0.49314 -0.45407 -0.43312 -0.42093 -0.41336 -0.40518 -0.39381 -0.38364 -0.38235 -0.37844 -0.37047 -0.36289 -0.35182 -0.32952 -0.31666 -0.30732 -0.27386 -0.25740 -0.24255 -0.23274 -0.23110 -0.19959 -0.18639 -0.06885 -0.04390 0.00235 0.02458 0.03217 0.06668 0.08539 0.10046 0.10887 0.11101 0.12226 0.12973 0.13281 0.13660 0.14316 0.15545 0.16117 0.17015 0.17498 0.19110 0.19482 0.20647 0.21373 0.21722 0.22598 0.23661 0.25139 0.26388 0.26865 0.27094 0.27734 0.29726 0.30609 0.31329 0.31642 0.32554 0.33299 0.33934 0.35386 0.36187 0.36297 0.37494 0.37769 0.38114 0.38567 0.39973 0.40178 0.41832 0.43098 0.43446 0.45271 0.46355 0.47662 0.49358 0.50284 0.50923 0.53467 0.54183 0.56804 0.59182 0.59280 0.61813 0.64265 0.64541 0.65034 0.65998 0.68224 0.69773 0.71301 0.76169 0.81199 0.81845 0.83728 0.86024 0.88188 0.89556 0.91709 0.93515 0.96797 0.97460 0.98924 1.01238 1.01694 1.03403 1.04596 1.05544 1.07843 1.09280 1.13031 1.17150 1.18003 1.20337 1.24532 1.28254 1.29372 1.33668 1.37008 1.47739 1.55365 1.64565 22.29814 22.41304 22.50530 22.54897 22.58536 22.59843 22.61633 22.67531 22.69252 22.70281 22.77237 31.45649 31.58855 41.50697 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 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.449673 -0.455352 -0.153918 0.250695 0.073964 0.050565 0.353932 -0.395382 -0.790655 -0.374603 -0.360629 -0.224488 -0.238113 -0.241923 0.309249 0.206503 0.202483 0.247489 0.242007 0.236713 0.269334 0.192067 0.229285 0.225780 0.231201 0.363468 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.086204 -0.146103 -0.153918 0.250695 0.073964 0.050565 0.353932 0.013604 -0.064445 -0.105269 -0.168562 0.004796 -0.012333 -0.010722 0.00000 6.63184059e-01 2.11922839e+00 2.35009485e-01 2.26265906e+02 -1.08000366e+01 1.41761041e+02 -3.08827597e+00 -3.26626005e+00 6.33428524e+01 -8.3121 -2.0079 -0.0008 -0.0008 -0.0006 4.8675 12.2516 29.6323 76.2955 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 9.8335 29.5642 76.2908 98.9743 106.6475 168.7406 204.2817 217.8209 266.9704 321.6721 326.2957 399.7223 419.1144 456.8211 499.7458 528.9448 612.8863 624.5162 638.0591 651.4933 669.6899 696.9785 701.1507 780.1718 794.3279 842.7598 919.5470 943.0372 969.4135 976.3822 979.9783 987.6019 1001.5650 1005.9830 1023.7255 1043.3163 1077.8313 1095.6743 1137.0845 1172.9512 1189.9744 1193.6099 1246.0224 1268.2964 1303.1777 1309.4292 1350.3476 1384.2090 1389.1350 1409.2755 1415.9642 1443.8765 1458.4372 1468.1589 1476.1916 1480.2028 1535.3430 1586.0577 1600.1822 1619.2970 2936.9151 2971.0868 3038.7423 3042.3602 3094.1492 3109.7932 3131.1493 3143.3646 3159.3967 3171.1093 3463.0081 3586.9905 4.0540 3.4790 4.5870 1.6927 1.6341 4.5758 3.5004 2.8358 3.6059 5.9266 3.8924 2.7686 4.1967 1.1812 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