Gaussian 09 GINC-KIMIK2027 CBGUSER 000260429 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.11189999999993 0 1 AuxInfo=1/0/N:14,12,9,13,7,5,8,10,6,11,4,1,2,3/E:(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:25O1O1O1NCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s6;s1s7;s4s8;s9;s11s12;s10;s5;s5;s7;s7;s8;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32616.inp" -scrdir="/scratch/" chk=000260429.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 13 14 14 14 10 4 4 11 6 7 15 16 8 9 10 17 18 11 19 12 20 14 13 13 21 22 23 24 25 1.2094 1.2203 1.2209 1.4821 1.5021 1.5329 1.1141 1.1113 1.4014 1.4052 1.5176 1.111 1.1082 1.401 1.0949 1.3982 1.0918 1.5016 1.402 1.3963 1.0909 1.0946 1.1016 1.0991 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 6 7 7 15 5 5 8 5 5 5 10 10 17 6 6 11 6 6 12 1 1 7 4 4 8 9 9 13 11 11 12 10 10 10 23 23 24 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 11 11 7 15 16 15 16 16 8 9 9 10 17 18 17 18 18 11 19 19 12 20 20 7 14 14 8 13 13 13 21 21 12 22 22 23 24 25 24 25 25 124.6951 117.67 117.6346 111.1884 111.3313 110.6278 109.395 109.9138 104.1582 120.056 120.5273 119.4164 111.5787 110.19 110.3959 108.6706 110.6565 105.1409 119.2534 120.9753 119.7713 120.667 119.7224 119.6105 122.5256 122.241 115.2318 119.1121 119.2793 121.6086 120.3656 119.9196 119.7148 118.6885 120.0703 121.2411 111.0037 111.2419 112.9526 106.5548 107.4696 107.3061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 15 15 16 16 6 6 6 15 15 15 16 16 16 5 5 9 9 5 5 8 8 5 5 17 17 18 18 6 6 19 19 6 6 20 20 1 1 1 7 7 7 4 4 8 8 9 9 21 21 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 8 13 8 13 8 9 8 9 8 9 10 17 18 10 17 18 10 17 18 11 19 11 19 12 20 12 20 1 14 1 14 1 14 4 13 4 13 13 21 13 21 23 24 25 23 24 25 12 22 12 22 11 22 11 22 178.367 -1.6557 -1.8127 178.1646 78.8781 -100.9276 -158.8642 21.3302 -43.5503 136.644 170.1585 49.346 -66.3525 46.7862 -74.0263 170.2752 -67.0013 172.1863 56.4877 -179.7174 0.364 0.0904 -179.8283 179.9295 -0.1967 0.1227 179.9965 -15.3685 165.0787 106.3271 -73.2257 -138.7096 41.7375 179.7141 -0.2626 -0.3663 179.657 -0.1701 179.77 179.9559 -0.1039 -12.6304 105.8398 -133.4149 166.9238 -74.6059 46.1393 -179.7608 0.2937 0.2159 -179.7296 0.0021 179.9469 -179.9383 0.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29247 LenC2= 5107 LenP2D= 17363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.18D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00105 0.00362 0.00607 0.00746 0.01561 0.01671 0.02026 0.02065 0.02070 0.02074 0.02121 0.02130 0.02139 0.02633 0.03816 0.04199 0.05280 0.05471 0.07061 0.07296 0.09172 0.09459 0.09890 0.12677 0.13077 0.15683 0.15837 0.15994 0.16003 0.16011 0.16042 0.16362 0.20840 0.22008 0.22066 0.23076 0.23444 0.24585 0.24938 0.25008 0.25020 0.25622 0.26891 0.29700 0.30889 0.32037 0.32177 0.32367 0.32486 0.32727 0.32938 0.33685 0.33925 0.34270 0.34292 0.34558 0.34683 0.35291 0.35687 0.41786 0.41936 0.45278 0.45298 0.46262 0.52182 0.68630 0.95116 0.99005 RFO step: Lambda=-2.93550939D-08. 1 2 3 0.00115487 0.00000124 0.00000000 0.00000081 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.37998 2.43979 2.44095 2.80891 2.87134 2.92631 2.08678 2.08869 2.67423 2.68497 2.89716 2.09904 2.09545 2.66488 2.06814 2.67235 2.07229 2.88034 2.66739 2.66385 2.06887 2.06514 2.08089 2.09377 2.08770 2.16263 2.05999 2.06057 1.94985 1.93588 1.93159 1.89424 1.89505 1.85408 2.10534 2.11210 2.06545 1.97779 1.92444 1.93948 1.87779 1.90261 1.83530 2.08628 2.11957 2.07731 2.11781 2.07830 2.08705 2.12389 2.12681 2.03246 2.07089 2.07381 2.13848 2.10182 2.09306 2.08830 2.05652 2.09095 2.13570 1.92558 1.90582 1.94984 1.88897 1.92289 1.86883 3.13628 -0.00318 -0.00800 3.13573 1.46704 -1.64789 -2.70026 0.46800 -0.64691 2.52135 3.08443 0.97854 -1.04939 0.94456 -1.16132 3.09393 -1.06373 3.11357 1.08564 -3.10966 0.03979 0.00597 -3.12777 3.11126 -0.03908 -0.00426 3.12859 -0.17344 2.96121 1.95864 -1.18990 -2.34298 0.79166 3.14001 -0.00380 -0.00925 3.13013 0.00015 3.13624 -3.13265 0.00345 -0.33004 1.74395 -2.47534 2.81851 -1.39068 0.67321 3.13902 0.00218 -0.00035 -3.13719 0.00217 3.13887 -3.13395 0.00276 -0.00003 0.00002 0.00002 -0.00004 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00006 0.00006 -0.00031 0.00003 0.00014 -0.00001 0.00003 -0.00007 0.00008 -0.00003 0.00007 -0.00007 0.00011 0.00005 0.00008 0.00000 -0.00004 0.00009 -0.00005 0.00001 0.00004 0.00008 0.00004 0.00005 0.00002 -0.00001 -0.00002 0.00007 0.00001 -0.00007 -0.00005 -0.00001 0.00005 -0.00002 0.00001 0.00000 0.00010 -0.00028 0.00019 -0.00039 0.00034 0.00002 0.00017 -0.00011 -0.00006 -0.00008 0.00002 0.00005 -0.00002 0.00010 -0.00007 0.00012 0.00014 -0.00026 0.00000 0.00007 -0.00007 0.00016 -0.00006 -0.00010 0.00012 0.00000 0.00001 -0.00003 -0.00005 -0.00006 -0.00026 -0.00023 -0.00029 -0.00026 0.00040 0.00060 0.00040 0.00060 0.00042 0.00062 -0.00068 -0.00004 -0.00001 -0.00071 -0.00007 -0.00004 -0.00073 -0.00010 -0.00006 0.00014 0.00011 -0.00006 -0.00008 -0.00013 -0.00016 0.00006 0.00003 -0.00258 -0.00225 -0.00315 -0.00281 -0.00315 -0.00282 0.00006 0.00004 0.00009 0.00006 -0.00005 -0.00009 -0.00002 -0.00005 -0.00003 0.00001 -0.00006 -0.00037 -0.00033 -0.00040 -0.00005 0.00011 -0.00002 0.00013 0.00003 -0.00013 0.00006 -0.00010 -0.00004 -0.00001 -0.00001 0.00005 0.00000 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00008 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00005 0.00003 0.00004 -0.00001 -0.00004 0.00005 -0.00002 0.00001 0.00001 0.00002 0.00005 -0.00007 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00004 0.00005 -0.00003 -0.00006 0.00002 -0.00001 0.00003 -0.00011 -0.00006 -0.00018 -0.00012 0.00042 0.00045 0.00037 0.00040 0.00037 0.00040 0.00010 0.00016 0.00011 0.00014 0.00020 0.00015 0.00013 0.00020 0.00015 -0.00005 -0.00005 -0.00008 -0.00009 0.00006 0.00004 0.00009 0.00007 -0.00030 -0.00028 -0.00032 -0.00029 -0.00029 -0.00026 0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00003 0.00005 0.00006 0.00020 0.00023 0.00022 0.00017 0.00021 0.00019 0.00010 -0.00008 0.00015 -0.00003 -0.00014 0.00004 -0.00015 0.00003 -0.00003 0.00004 0.00005 -0.00026 0.00003 0.00012 0.00000 0.00003 -0.00005 0.00006 0.00004 0.00008 -0.00009 0.00008 0.00004 0.00005 0.00001 -0.00003 0.00007 -0.00003 0.00001 0.00003 0.00007 0.00003 0.00005 0.00004 0.00000 -0.00005 0.00009 -0.00001 -0.00007 -0.00008 0.00002 0.00006 -0.00003 0.00000 0.00002 0.00008 -0.00025 0.00017 -0.00044 0.00038 0.00005 0.00016 -0.00015 -0.00001 -0.00009 0.00003 0.00006 -0.00001 0.00015 -0.00014 0.00011 0.00015 -0.00025 0.00001 0.00008 -0.00009 0.00016 -0.00002 -0.00014 0.00017 -0.00003 -0.00005 -0.00001 -0.00006 -0.00003 -0.00037 -0.00029 -0.00046 -0.00039 0.00082 0.00105 0.00077 0.00099 0.00079 0.00101 -0.00058 0.00012 0.00010 -0.00057 0.00013 0.00012 -0.00060 0.00010 0.00009 0.00008 0.00005 -0.00014 -0.00017 -0.00007 -0.00013 0.00016 0.00010 -0.00288 -0.00252 -0.00347 -0.00310 -0.00344 -0.00308 0.00008 0.00000 0.00011 0.00003 -0.00003 -0.00005 0.00003 0.00001 0.00017 0.00024 0.00016 -0.00019 -0.00013 -0.00020 0.00005 0.00003 0.00013 0.00011 -0.00011 -0.00009 -0.00009 -0.00006 2.37994 2.43983 2.44100 2.80865 2.87137 2.92642 2.08678 2.08872 2.67418 2.68503 2.89720 2.09912 2.09536 2.66496 2.06817 2.67241 2.07229 2.88031 2.66746 2.66382 2.06888 2.06518 2.08096 2.09380 2.08775 2.16267 2.05999 2.06052 1.94994 1.93587 1.93153 1.89415 1.89507 1.85414 2.10531 2.11210 2.06547 1.97787 1.92418 1.93965 1.87735 1.90299 1.83536 2.08644 2.11943 2.07730 2.11771 2.07833 2.08711 2.12389 2.12696 2.03232 2.07100 2.07395 2.13823 2.10183 2.09313 2.08821 2.05668 2.09094 2.13556 1.92575 1.90579 1.94979 1.88896 1.92283 1.86881 3.13591 -0.00348 -0.00846 3.13534 1.46786 -1.64684 -2.69949 0.46900 -0.64612 2.52236 3.08385 0.97866 -1.04929 0.94400 -1.16119 3.09405 -1.06433 3.11367 1.08572 -3.10957 0.03984 0.00583 -3.12794 3.11120 -0.03921 -0.00410 3.12868 -0.17632 2.95869 1.95518 -1.19300 -2.34642 0.78859 3.14009 -0.00380 -0.00914 3.13016 0.00012 3.13619 -3.13262 0.00345 -0.32987 1.74419 -2.47518 2.81832 -1.39081 0.67301 3.13907 0.00221 -0.00022 -3.13708 0.00205 3.13879 -3.13404 0.00270 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000012 0.006770 0.001155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.313625e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 13 14 14 14 10 4 4 11 6 7 15 16 8 9 10 17 18 11 19 12 20 14 13 13 21 22 23 24 25 1.2594 1.2911 1.2917 1.4864 1.5194 1.5485 1.1043 1.1053 1.4151 1.4208 1.5331 1.1108 1.1089 1.4102 1.0944 1.4141 1.0966 1.5242 1.4115 1.4097 1.0948 1.0928 1.1012 1.108 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 6 7 7 15 5 5 8 5 5 5 10 10 17 6 6 11 6 6 12 1 1 7 4 4 8 9 9 13 11 11 12 10 10 10 23 23 24 4 4 4 5 5 5 5 5 5 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 7 7 15 15 16 16 6 6 6 15 15 15 16 16 16 5 5 9 9 5 5 8 8 5 5 17 17 18 18 6 6 19 19 6 6 20 20 1 1 1 7 7 7 4 4 8 8 9 9 21 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 8 13 8 13 8 9 8 9 8 9 10 17 18 10 17 18 10 17 18 11 19 11 19 12 20 12 20 1 14 1 14 1 14 4 13 4 13 13 21 13 21 23 24 25 23 24 25 12 22 12 22 11 22 11 179.6954 -0.1824 -0.4581 179.6641 84.055 -94.4171 -154.7133 26.8146 -37.0653 144.4627 176.7246 56.0662 -60.1256 54.1194 -66.539 177.2692 -60.9474 178.3942 62.2024 -178.1702 2.2799 0.342 -179.2079 178.2623 -2.2391 -0.2438 179.2547 -9.9372 169.6648 112.222 -68.176 -134.243 45.359 179.9093 -0.2177 -0.5298 179.3432 0.0084 179.6935 -179.4877 0.1974 -18.9098 99.921 -141.8267 161.4889 -79.6802 38.5721 179.8527 0.1251 -0.02 -179.7476 0.1241 179.8442 -179.5619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:14,12,9,13,7,5,8,10,6,11,4,1,2,3/E:(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:25O1O1O1NCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s6;s1s7;s4s8;s9;s11s12;s10;s5;s5;s7;s7;s8;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.767444 0.000000 7.558639 2.162373 0.000000 7.653570 1.220321 1.220890 0.000000 2.780375 6.070921 5.090961 5.001112 0.000000 4.237552 4.732792 4.134110 3.770536 1.502134 0.000000 2.395724 6.638314 5.503750 5.547363 1.532928 2.504158 0.000000 5.208196 3.572989 2.733988 2.485968 2.515752 1.401405 3.233006 0.000000 4.948655 4.945779 4.943196 4.258348 2.524979 1.405239 3.440468 2.423447 0.000000 1.209425 8.117031 6.854942 6.997009 2.522718 3.845258 1.517588 4.651503 4.682481 0.000000 6.528302 2.316395 2.316437 1.482124 3.797280 2.417787 4.482063 1.401016 2.776231 5.954883 0.000000 6.329484 4.132824 4.722520 3.763314 3.812564 2.436008 4.641557 2.806773 1.398245 5.985043 2.407217 0.000000 7.023841 2.738395 3.575581 2.488959 4.322941 2.820817 5.080891 2.446941 2.424555 6.540405 1.402028 1.396257 0.000000 2.378020 8.912753 7.523438 7.792438 3.876227 5.050341 2.549607 5.651334 5.915404 1.501551 6.905765 7.127685 7.573610 0.000000 2.486729 6.877614 6.080695 5.880444 1.114076 2.171420 2.173770 3.421216 2.659417 2.668635 4.571324 4.044805 4.839078 4.151349 0.000000 2.935315 6.226082 4.981933 5.092115 1.111339 2.160489 2.178407 2.731518 3.343138 2.833721 4.084933 4.520934 4.830501 4.126565 1.755541 0.000000 3.019829 6.648236 5.797482 5.668871 2.181700 2.682199 1.111012 3.504564 3.232670 2.148703 4.527395 4.332081 4.891128 2.905934 2.610717 3.099123 0.000000 3.201824 6.221036 4.857593 5.089189 2.182222 2.816969 1.108213 3.043602 3.955017 2.172043 4.270765 4.965829 5.108237 2.704368 3.094353 2.500315 1.762290 0.000000 5.156311 3.898074 2.419202 2.687951 2.741207 2.177682 3.246293 1.094940 3.424561 4.536653 2.164520 3.901537 3.431978 5.392525 3.782870 2.603531 3.763777 2.764033 0.000000 4.650645 6.015141 6.014019 5.350122 2.731527 2.165181 3.583992 3.412686 1.091783 4.568186 3.868006 2.157696 3.409925 5.854172 2.425715 3.642402 3.277730 4.344739 4.329248 0.000000 7.019450 4.802063 5.687960 4.642547 4.684142 3.422254 5.483960 3.897702 2.160316 6.747775 3.399052 1.090949 2.156340 7.895423 4.729869 5.449345 5.050908 5.905467 4.992481 2.481848 0.000000 8.112788 2.431760 3.907811 2.697558 5.417403 3.915271 6.138411 3.433561 3.423798 7.611013 2.168323 2.175518 1.094565 8.601952 5.915374 5.901730 5.892601 6.114302 4.325985 4.322506 2.504737 0.000000 2.551608 9.980047 8.589735 8.855903 4.677142 5.952062 3.487275 6.652909 6.738370 2.157308 7.928426 8.004543 8.546157 1.101612 4.749478 4.880766 3.800373 3.774078 6.409713 6.543795 8.715434 9.587452 0.000000 3.024035 8.824194 7.233710 7.669242 4.206932 5.335494 2.944991 5.690680 6.382459 2.158366 6.960502 7.538155 7.803039 1.099101 4.678487 4.227677 3.502013 2.706651 5.227812 6.479351 8.398229 8.814812 1.763961 0.000000 3.179780 8.812151 7.560709 7.759148 4.249244 5.190777 2.760169 5.758519 5.927722 2.177119 6.885303 7.032989 7.469261 1.096129 4.579458 4.705569 2.712787 2.832747 5.594054 5.880336 7.746641 8.442095 1.772015 1.768133 0.000000 1.4166686 0.2970043 0.2587205 -9.97046 -9.93903 -9.93435 -9.93318 -9.93170 -9.93050 -9.92109 -9.91513 -9.90503 -1.17411 -1.00357 -0.99445 -0.82566 -0.76160 -0.73603 -0.71021 -0.67804 -0.64607 -0.60893 -0.56505 -0.52769 -0.50403 -0.50098 -0.48778 -0.46441 -0.46094 -0.44333 -0.43919 -0.42683 -0.41298 -0.40551 -0.38859 -0.37998 -0.36631 -0.35290 -0.34720 -0.33953 -0.33240 -0.32221 -0.31226 -0.27867 -0.26169 -0.26147 -0.25044 -0.24396 -0.21330 -0.12432 -0.06635 -0.06130 -0.04186 0.06415 0.06960 0.07714 0.08562 0.10794 0.11119 0.12286 0.12549 0.13214 0.13611 0.14647 0.15289 0.15838 0.16303 0.17386 0.17940 0.20599 0.20890 0.21461 0.23101 0.23914 0.24149 0.24354 0.26102 0.26535 0.27477 0.27980 0.30085 0.31023 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79862 -18.79861 -18.76893 -14.22280 -10.00045 -9.97046 -9.93903 -9.93435 -9.93318 -9.93170 -9.93050 -9.92109 -9.91513 -9.90503 -1.17411 -1.00357 -0.99445 -0.82566 -0.76160 -0.73603 -0.71021 -0.67804 -0.64607 -0.60893 -0.56505 -0.52769 -0.50403 -0.50098 -0.48778 -0.46441 -0.46094 -0.44333 -0.43919 -0.42683 -0.41298 -0.40551 -0.38859 -0.37998 -0.36631 -0.35290 -0.34720 -0.33953 -0.33240 -0.32221 -0.31226 -0.27867 -0.26169 -0.26147 -0.25044 -0.24396 -0.21330 -0.12432 -0.06635 -0.06130 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13246 0.85921 0.97606 0.84294 1.30200 1.01578 1.08469 0.38435 0.32461 0.25245 1.13260 0.85893 0.98209 0.90714 0.96130 1.34959 1.03881 0.19216 0.41525 0.34535 1.13260 0.85894 0.98196 0.90517 1.31601 0.97793 1.05668 0.40195 0.19781 0.35629 1.15950 0.83051 0.90110 0.56394 0.99753 1.00344 0.98137 0.11984 0.12763 0.28538 1.17421 0.81419 0.71864 0.70153 0.86898 0.94029 0.88460 0.07570 0.27079 0.11981 1.17439 0.81392 0.75844 0.38109 0.91358 0.92069 0.75967 -0.17231 -0.28768 0.18102 1.17426 0.81414 0.72903 0.63390 0.87372 0.92030 0.89355 0.08952 0.23043 0.14722 1.17433 0.81395 0.75053 0.57570 0.90622 0.96360 0.76630 0.12816 0.23480 0.21571 1.17439 0.81398 0.75547 0.56134 0.92763 0.93360 0.75755 0.15339 0.13744 0.22897 1.17461 0.81393 0.79694 0.30785 0.92476 0.72326 0.82669 0.05412 0.11003 0.02907 1.17437 0.81390 0.76797 0.35742 0.87634 0.86385 0.84669 -0.10184 -0.14582 0.20849 1.17438 0.81410 0.75647 0.51490 0.91386 0.94719 0.76175 -0.04215 0.12045 0.22278 1.17435 0.81403 0.75332 0.57126 0.95772 0.90814 0.76229 0.15894 0.07106 0.21342 1.17417 0.81426 0.72854 0.70706 0.92669 0.91696 0.91162 0.22113 0.20595 0.18867 0.50554 0.24696 0.50905 0.25946 0.50517 0.24063 0.50897 0.24658 0.50787 0.20277 0.51679 0.22989 0.51628 0.24353 0.50710 0.20745 0.50587 0.23637 0.50501 0.24915 0.50917 0.25048 2.7092 2.1962 -1.7546 3.9040 -101.0300 -79.1676 -82.2375 -15.4762 -11.6144 -1.3961 -13.5517 8.3108 5.2409 -15.4762 -11.6144 -1.3961 -5.5236 19.0053 15.1054 6.1326 5.5395 -33.3750 -11.1941 -10.5300 6.7462 5.0745 -4584.8143 -798.0270 -252.5219 -242.5262 -257.5561 -74.1974 -62.1927 0.0018 -60.9095 -825.2563 -733.6122 -187.4182 -42.0411 4.1926 8.1459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:14,12,9,13,7,5,8,10,6,11,4,1,2,3/E:(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:25O1O1O1NCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s6;s1s7;s4s8;s9;s11s12;s10;s5;s5;s7;s7;s8;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.895789 0.000000 7.553707 2.279493 0.000000 7.694522 1.291079 1.291694 0.000000 2.837558 6.181197 5.144263 5.040677 0.000000 4.337892 4.823171 4.186937 3.792737 1.519448 0.000000 2.442383 6.795717 5.656304 5.654983 1.548534 2.539299 0.000000 5.262490 3.649636 2.771992 2.491643 2.549941 1.415140 3.332395 0.000000 5.141392 5.013731 5.005930 4.271298 2.559725 1.420823 3.435164 2.435239 0.000000 1.259429 8.255323 6.934298 7.071596 2.574481 3.915188 1.533112 4.730323 4.768082 0.000000 6.612486 2.383252 2.384177 1.486409 3.839447 2.441058 4.566733 1.410192 2.784913 6.035885 0.000000 6.530568 4.183619 4.799789 3.776187 3.864986 2.471585 4.658667 2.828435 1.414148 6.079419 2.416057 0.000000 7.184684 2.775251 3.653174 2.494925 4.386144 2.867041 5.143240 2.474180 2.450706 6.640494 1.411522 1.409650 0.000000 2.436340 9.088285 7.696459 7.925704 3.960242 5.135347 2.599123 5.782796 5.964089 1.524209 7.018306 7.179993 7.661647 0.000000 2.643367 6.965846 6.105794 5.895103 1.104278 2.173998 2.168959 3.429239 2.702779 2.762693 4.592947 4.101746 4.894612 4.247882 0.000000 2.855866 6.317826 4.968964 5.099849 1.105289 2.171664 2.170311 2.731759 3.402984 2.816930 4.110254 4.596466 4.898616 4.184029 1.767316 0.000000 3.087186 6.921439 6.097408 5.901833 2.196161 2.768312 1.110765 3.700842 3.231278 2.147900 4.714893 4.377007 5.026713 2.898270 2.555551 3.096599 0.000000 3.216848 6.339079 5.020580 5.175839 2.205717 2.812493 1.108865 3.126602 3.880898 2.165087 4.313633 4.899870 5.096490 2.751830 3.100909 2.539326 1.762779 0.000000 5.164282 3.958919 2.412534 2.676530 2.785652 2.194572 3.404998 1.094412 3.442247 4.631179 2.164210 3.922150 3.449691 5.586582 3.792603 2.584406 4.023629 2.966665 0.000000 4.892809 6.086403 6.079123 5.367865 2.758529 2.176171 3.542555 3.427917 1.096606 4.655108 3.881481 2.175626 3.439582 5.877315 2.479384 3.710196 3.180998 4.241512 4.352844 0.000000 7.253459 4.848300 5.773794 4.661854 4.736557 3.458612 5.481579 3.923168 2.177849 6.842046 3.413490 1.094801 2.170866 7.923539 4.794750 5.535460 5.051993 5.812575 5.016913 2.501599 0.000000 8.274445 2.433328 3.977092 2.694579 5.478516 3.959430 6.196610 3.453674 3.455236 7.706224 2.172557 2.197899 1.092826 8.679158 5.972864 5.966969 6.029920 6.092090 4.332012 4.360784 2.536448 0.000000 2.594811 10.146797 8.741892 8.975378 4.739355 6.022788 3.513485 6.766082 6.783857 2.168380 8.029283 8.056070 8.630138 1.101161 4.829070 4.917738 3.757830 3.813822 6.577029 6.567033 8.746128 9.663022 0.000000 3.023887 8.980515 7.390296 7.789120 4.314940 5.426528 3.012729 5.821841 6.433964 2.159014 7.063433 7.584102 7.877641 1.107976 4.803561 4.322542 3.524005 2.783931 5.430246 6.513023 8.420030 8.871963 1.789839 0.000000 3.266822 8.951837 7.746475 7.870406 4.266006 5.206810 2.752747 5.850218 5.874513 2.188582 6.950276 6.983574 7.480072 1.104764 4.593649 4.707005 2.652270 2.810007 5.775961 5.783452 7.657714 8.442781 1.808904 1.779604 0.000000 1.3680454 0.2864534 0.2526367 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29247 LenC2= 5089 LenP2D= 17253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.76D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.755258108834 -666.770974166982 -0.015716058148 -664.308831960587 2.462142206394 -666.946753859976 -2.637921899389 -667.058932667008 -0.112178807031 -666.841794351129 0.217138315879 -667.119146964344 -0.277352613215 -667.141603699877 -0.022456735533 -667.149103382121 -0.007499682244 -667.151083969599 -0.001980587478 -667.151129769899 -0.000045800300 -667.151132188162 -0.000002418262 -667.151157576167 -0.000025388005 -667.151146740118 0.000010836048 -667.151159587047 -0.000012846929 -667.151160051254 -0.000000464206 -667.151160259953 -0.000000208699 -667.151160272003 -0.000000012050 -667.151160275586 -0.000000003582 -667.151160275773 -0.000000000187 -667.151160275800 -0.000000000027 -667.151160275784 0.000000000016 -667.151160276 22 6.649731145745e+02 -3.209396227397e+03 1.051583693712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06586186e+00 8.64034259e-01 -6.90304629e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.030797353 0.031235888 0.061605049 -0.089731759 0.026929446 -0.020242423 0.033365349 -0.089304631 0.009477785 0.046150439 0.051383420 0.008912365 0.004521646 0.004515456 0.012573795 0.006562327 -0.000611006 0.006042007 -0.007433588 -0.001316808 -0.000722907 -0.002414970 -0.008929028 -0.000792028 0.004172149 0.005793912 0.000162162 -0.025386162 -0.027225255 -0.054986478 0.006185136 0.005825472 0.000817374 -0.003299992 0.009700945 -0.001929248 -0.014430464 -0.000012744 -0.003303042 0.017167260 -0.005050684 -0.007489811 -0.002500789 -0.003195662 -0.004811558 0.000080281 -0.000134102 -0.003926350 0.001483152 0.000079405 0.000467227 0.002120354 -0.000113638 -0.001040354 -0.001087453 0.000044014 0.000266819 0.002478787 0.001451371 0.001061541 -0.001130095 0.002456360 -0.000293766 0.000458644 -0.001388826 0.000280336 0.000727268 0.001371798 0.002239385 -0.003872308 -0.004727938 0.000618911 -0.004982566 0.001222836 -0.004986792 0.089731759 0.021532458 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -667.169236594897 -667.169403096088 -0.000166501191 -667.169402667066 0.000000429022 -667.169402133426 0.000000533640 -667.169403603634 -0.000001470208 -667.169442581443 -0.000038977809 -667.169442645292 -0.000000063849 -667.169442598448 0.000000046844 -667.169442651190 -0.000000052743 -667.169442693461 -0.000000042271 -667.169442694466 -0.000000001005 -667.169442694523 -0.000000000058 -667.169442694546 -0.000000000023 -667.169442695 13 6.640527739611e+02 -3.182178131734e+03 1.038630525660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802983 -18.802894 -18.769678 -14.213415 -10.006016 -9.979810 -9.947203 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13256 0.85914 0.97853 0.86940 1.28892 0.99042 1.08310 0.40076 0.35611 0.25103 1.13276 0.85882 0.99138 0.93078 0.92023 1.33836 1.02691 0.21360 0.43451 0.35823 1.13276 0.85883 0.99133 0.92925 1.30562 0.93426 1.04632 0.42215 0.21778 0.36901 1.15967 0.83046 0.89514 0.65038 0.97165 0.97663 0.95737 0.12058 0.12339 0.29642 1.17423 0.81419 0.72037 0.70012 0.85795 0.94480 0.88323 0.07436 0.26796 0.11721 1.17443 0.81395 0.75739 0.40584 0.90550 0.91068 0.75612 -0.16625 -0.27476 0.18062 1.17429 0.81414 0.72859 0.64165 0.86356 0.91805 0.89177 0.08996 0.22466 0.14935 1.17436 0.81395 0.75134 0.58714 0.89781 0.96164 0.76309 0.12642 0.23378 0.21697 1.17442 0.81401 0.75554 0.57372 0.92026 0.92734 0.75321 0.14715 0.12584 0.22899 1.17472 0.81394 0.79746 0.34499 0.90187 0.67745 0.84392 0.05992 0.14169 0.00520 1.17441 0.81395 0.76845 0.36184 0.86776 0.85497 0.84765 -0.10833 -0.15743 0.19880 1.17441 0.81412 0.75617 0.52763 0.90387 0.94180 0.76110 -0.03643 0.12109 0.22428 1.17438 0.81405 0.75445 0.58067 0.95574 0.89955 0.75965 0.15440 0.07165 0.21202 1.17420 0.81429 0.72767 0.71506 0.92411 0.91383 0.89844 0.21558 0.20554 0.17657 0.50951 0.24798 0.51025 0.25448 0.50567 0.24469 0.50778 0.24566 0.50694 0.20122 0.51461 0.23787 0.51407 0.24694 0.50659 0.20471 0.50488 0.23537 0.50119 0.25433 0.50639 0.26029 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N C C C C C C C C C C H H H H H H H H H H H -0.209975 -0.205584 -0.207302 0.018305 -0.554427 0.536496 -0.496015 -0.526488 -0.420479 0.238838 0.377929 -0.188041 -0.376540 -0.765290 0.242508 0.235270 0.249643 0.246565 0.291838 0.247520 0.238991 0.288702 0.259744 0.244477 0.233315 0.00000 1.16836320e+00 1.16122303e+00 -8.95290492e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9697 2.9515 -2.2756 4.7654 -102.4821 -79.0496 -83.3470 -14.0831 -12.9533 -0.5282 -14.1892 9.2433 4.9459 -14.0831 -12.9533 -0.5282 4.7218 25.8789 9.2238 10.1951 22.8264 -45.2304 -13.3634 -7.8881 2.1210 8.2344 -4732.4366 -803.9017 -277.4948 -193.3538 -293.0703 -61.7791 -40.6084 -4.9423 -38.8519 -849.8307 -775.7708 -190.1899 -17.3970 9.1536 15.0339 0 -667.1694427 7.131E-9 2.107E-5 -10.5493535,6.8721961,3.6771574,-10.4704575,-9.63046,-0.3927079 C01 [X(C10H11N1O3)] 1.1683632 1.161223 -0.8952905 @ -0.000019547 0.000010645 -0.000025508 -0.000015128 0.000015625 -0.000005742 0.000021957 -0.000013577 0.000004815 0.000015595 0.000031272 0.000015705 -0.000004918 0.000002689 0.000002165 -0.000011238 -0.000020730 0.000028845 -0.000000681 -0.000050331 -0.000014612 0.000014400 0.000044770 0.000002927 0.000023187 0.000019244 -0.000009817 0.000042273 -0.000002086 0.000036879 -0.000076945 -0.000084332 -0.000020134 -0.000024800 0.000005079 -0.000010016 0.000041311 0.000019189 0.000005922 -0.000027346 -0.000001069 0.000008807 -0.000007159 0.000004966 -0.000000181 0.000000727 -0.000003245 0.000001723 0.000010639 0.000012829 0.000003235 -0.000000466 0.000014270 -0.000003760 0.000011467 -0.000006227 0.000003774 0.000003593 0.000001498 -0.000002174 -0.000009119 0.000000939 -0.000006747 -0.000006720 0.000010441 -0.000000752 0.000021343 -0.000004701 -0.000005647 -0.000002526 -0.000010373 0.000001031 0.000000098 0.000003214 -0.000010739 182.11189999999993 AuxInfo=1/0/N:14,12,9,13,7,5,8,10,6,11,4,1,2,3/E:(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:25O1O1O1NCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s6;s1s7;s4s8;s9;s11s12;s10;s5;s5;s7;s7;s8;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000260429 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:14,12,9,13,7,5,8,10,6,11,4,1,2,3/E:(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:25O1O1O1NCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s6;s1s7;s4s8;s9;s11s12;s10;s5;s5;s7;s7;s8;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24793.inp" -scrdir="/scratch/" chk=000260429-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 000260429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000080 0.000027 0.090102 0.033947 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.661403e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 812.3253888139 162 380 162 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:14,12,9,13,7,5,8,10,6,11,4,1,2,3/E:(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:25O1O1O1NCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s6;s1s7;s4s8;s9;s11s12;s10;s5;s5;s7;s7;s8;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.895789 0.000000 7.553707 2.279493 0.000000 7.694523 1.291079 1.291694 0.000000 2.837559 6.181197 5.144262 5.040676 0.000000 4.337892 4.823171 4.186937 3.792737 1.519448 0.000000 2.442384 6.795717 5.656304 5.654983 1.548535 2.539299 0.000000 5.262490 3.649636 2.771992 2.491643 2.549940 1.415140 3.332394 0.000000 5.141392 5.013731 5.005930 4.271297 2.559725 1.420823 3.435163 2.435238 0.000000 1.259428 8.255323 6.934298 7.071596 2.574481 3.915187 1.533112 4.730322 4.768082 0.000000 6.612486 2.383252 2.384176 1.486409 3.839447 2.441058 4.566733 1.410193 2.784913 6.035884 0.000000 6.530568 4.183619 4.799789 3.776187 3.864986 2.471585 4.658666 2.828436 1.414148 6.079419 2.416058 0.000000 7.184684 2.775251 3.653174 2.494925 4.386144 2.867041 5.143240 2.474180 2.450706 6.640494 1.411522 1.409651 0.000000 2.436339 9.088285 7.696459 7.925704 3.960242 5.135347 2.599123 5.782795 5.964089 1.524210 7.018306 7.179992 7.661646 0.000000 2.643367 6.965846 6.105793 5.895102 1.104278 2.173997 2.168958 3.429238 2.702778 2.762692 4.592946 4.101746 4.894612 4.247881 0.000000 2.855866 6.317827 4.968964 5.099849 1.105289 2.171664 2.170311 2.731758 3.402983 2.816930 4.110254 4.596466 4.898616 4.184030 1.767315 0.000000 3.087186 6.921439 6.097408 5.901833 2.196161 2.768312 1.110764 3.700842 3.231278 2.147900 4.714894 4.377007 5.026713 2.898269 2.555551 3.096600 0.000000 3.216848 6.339079 5.020580 5.175839 2.205717 2.812493 1.108865 3.126601 3.880897 2.165087 4.313634 4.899870 5.096490 2.751829 3.100909 2.539327 1.762779 0.000000 5.164283 3.958919 2.412534 2.676529 2.785652 2.194572 3.404999 1.094412 3.442247 4.631179 2.164210 3.922150 3.449691 5.586583 3.792602 2.584406 4.023630 2.966666 0.000000 4.892809 6.086403 6.079123 5.367865 2.758529 2.176171 3.542555 3.427916 1.096606 4.655108 3.881481 2.175626 3.439582 5.877315 2.479384 3.710196 3.180999 4.241513 4.352844 0.000000 7.253458 4.848300 5.773794 4.661853 4.736557 3.458612 5.481578 3.923168 2.177850 6.842045 3.413491 1.094801 2.170866 7.923539 4.794750 5.535460 5.051993 5.812575 5.016914 2.501598 0.000000 8.274445 2.433328 3.977091 2.694578 5.478515 3.959429 6.196610 3.453674 3.455236 7.706224 2.172557 2.197899 1.092826 8.679158 5.972863 5.966969 6.029920 6.092090 4.332012 4.360783 2.536448 0.000000 2.594811 10.146797 8.741892 8.975378 4.739355 6.022788 3.513485 6.766081 6.783857 2.168380 8.029283 8.056070 8.630138 1.101161 4.829070 4.917738 3.757830 3.813822 6.577030 6.567033 8.746128 9.663021 0.000000 3.023887 8.980516 7.390296 7.789120 4.314940 5.426528 3.012729 5.821841 6.433963 2.159015 7.063433 7.584102 7.877641 1.107976 4.803560 4.322543 3.524005 2.783931 5.430246 6.513024 8.420030 8.871963 1.789839 0.000000 3.266822 8.951837 7.746475 7.870406 4.266006 5.206810 2.752747 5.850217 5.874513 2.188583 6.950276 6.983574 7.480072 1.104764 4.593649 4.707005 2.652270 2.810007 5.775961 5.783453 7.657714 8.442780 1.808905 1.779604 0.000000 C10H11NO3 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 0 182.11189999999993 AuxInfo=1/0/N:14,12,9,13,7,5,8,10,6,11,4,1,2,3/E:(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:25O1O1O1NCC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s6;s1s7;s4s8;s9;s11s12;s10;s5;s5;s7;s7;s8;s9;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3680456 0.2864534 0.2526367 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= 5671 NPrTT= 29247 LenC2= 5089 LenP2D= 17253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.76D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.756412060266 -666.777438586176 -0.021026525909 -664.344916212074 2.432522374102 -666.937059495846 -2.592143283772 -667.017544583872 -0.080485088026 -666.936053447047 0.081491136825 -667.108582352784 -0.172528905737 -667.158452151536 -0.049869798752 -667.167142235157 -0.008690083621 -667.169261372039 -0.002119136882 -667.169328820212 -0.000067448173 -667.169351544028 -0.000022723816 -667.169361357269 -0.000009813240 -667.169389243822 -0.000027886553 -667.169395734066 -0.000006490244 -667.169443639474 -0.000047905408 -667.169443440509 0.000000198965 -667.169443607341 -0.000000166831 -667.169443616405 -0.000000009064 -667.169443804331 -0.000000187926 -667.169443805573 -0.000000001242 -667.169443805786 -0.000000000213 -667.169443805818 -0.000000000032 -667.169443805813 0.000000000005 -667.169443806 24 6.640526311471e+02 -3.182177649087e+03 1.038630185320e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338987. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.26D-15 1.28D-09 XBig12= 3.70D+02 9.65D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 4.31D+02 6.97D+00. 75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 8.68D-01 8.84D-02. 75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 7.96D-04 3.86D-03. 53 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 9.63D-08 3.95D-05. 7 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 9.25D-12 3.94D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 2.22D-15 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 362 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.246 -3.540 130.505 13.079 6.247 79.794 316.770 1.467 292.847 58.340 31.127 149.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1020.300S 2018-02-19T17:22:07.000+01:00 -18.80299 -18.80290 -18.76968 -14.21342 -10.00601 -9.97982 -9.94721 -9.94083 -9.93911 -9.93883 -9.93819 -9.92788 -9.92067 -9.91287 -1.11202 -0.96541 -0.95655 -0.82251 -0.75899 -0.73379 -0.70990 -0.67793 -0.64666 -0.61129 -0.56751 -0.53272 -0.49883 -0.48808 -0.47079 -0.46393 -0.45971 -0.44010 -0.43322 -0.42285 -0.41421 -0.40502 -0.38883 -0.38259 -0.36622 -0.35319 -0.34880 -0.33760 -0.33072 -0.32252 -0.31476 -0.27197 -0.26226 -0.25917 -0.25239 -0.24082 -0.21346 -0.14092 -0.07705 -0.06774 -0.05110 0.05057 0.06615 0.06841 0.07715 0.10073 0.10495 0.11349 0.11997 0.12518 0.13165 0.13750 0.14537 0.15008 0.15360 0.16051 0.17058 0.18825 0.19681 0.20375 0.21538 0.21953 0.23080 0.24268 0.24770 0.25849 0.26115 0.27186 0.29782 0.30257 0.30634 0.30733 0.32172 0.32811 0.33969 0.34207 0.35790 0.36291 0.37235 0.38021 0.38800 0.39450 0.40856 0.42247 0.43950 0.45299 0.46767 0.48798 0.49201 0.49799 0.52141 0.52681 0.54024 0.57019 0.57552 0.59539 0.61151 0.62407 0.63139 0.66741 0.67342 0.68013 0.69546 0.72477 0.73946 0.76796 0.79202 0.82110 0.82923 0.86228 0.88390 0.90441 0.91007 0.92005 0.94197 0.97353 0.98751 1.03672 1.05129 1.06233 1.07649 1.09254 1.13249 1.15812 1.18325 1.22837 1.26789 1.29676 1.36672 1.38330 1.45442 1.54249 1.61263 1.73958 22.27974 22.40628 22.52078 22.52893 22.59271 22.60087 22.62945 22.65560 22.66803 22.74999 31.34044 41.44560 41.50782 41.55067 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N C C C C C C C C C C H H H H H H H H H H H -0.210002 -0.205571 -0.207289 0.018352 -0.554451 0.536389 -0.495983 -0.526314 -0.420447 0.238915 0.377665 -0.188042 -0.376388 -0.765334 0.242512 0.235261 0.249633 0.246544 0.291814 0.247533 0.238990 0.288656 0.259753 0.244480 0.233325 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 O O N C C C C C C C C C C -0.210002 -0.205571 -0.207289 0.018352 -0.076678 0.536389 0.000194 -0.234500 -0.172915 0.238915 0.377665 0.050948 -0.087733 -0.027777 0.00000 -1.16980333e+00 1.03539647e+00 1.03677605e+00 1.70245502e+02 -3.54023952e+00 1.30504609e+02 1.30787419e+01 6.24723256e+00 7.97939081e+01 -8.7893 -4.4608 -0.0007 -0.0005 -0.0003 4.5672 18.1891 27.9064 49.9422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1607 27.8734 49.9269 79.0011 83.5029 107.6835 164.3639 176.8720 203.9050 248.4908 336.1901 376.3497 386.4590 427.3768 463.6800 495.2991 524.4623 549.5463 599.6867 658.6161 690.8529 704.1859 742.3061 754.7322 811.1423 836.7498 886.5750 913.2666 937.3147 954.5302 955.8820 989.4484 1000.2704 1034.3553 1053.2605 1087.1267 1090.7833 1150.2397 1170.2626 1175.9827 1209.0486 1228.8146 1263.4105 1282.5039 1298.7359 1346.0954 1370.6333 1371.7641 1396.3212 1430.4598 1435.9751 1443.7312 1456.7455 1472.1163 1479.3706 1587.7667 1616.9317 1635.5640 2967.2801 2982.0251 3012.8023 3016.6424 3068.3362 3074.4243 3121.7360 3131.0178 3158.0850 3164.0804 3187.7904 3.9211 7.1691 10.1479 4.0999 2.1717 1.0526 5.3767 5.7624 4.7248 4.3575 3.2521 3.4589 5.5920 3.3405 2.0891 5.2185 5.4048 5.1262 4.7223 7.6252 2.6268 4.4012 1.3268 6.8443 1.7749 2.5932 2.6464 1.5214 1.5810 1.5775 1.8112 6.2165 1.3536 1.7309 3.2272 1.9072 1.6333 1.3068 2.0693 1.1343 4.2415 3.3838 1.2440 1.5861 1.3046 1.6785 1.2568 9.6595 6.4787 1.0849 2.7788 1.0665 1.0579 1.1261 2.6713 6.5297 7.0815 7.7715 1.0609 1.0389 1.0633 1.0941 1.0949 1.1024 1.1006 1.0891 1.0933 1.0923 1.0962 0.0005 0.0033 0.0149 0.0151 0.0089 0.0072 0.0856 0.1062 0.1157 0.1585 0.2166 0.2886 0.4921 0.3595 0.2646 0.7543 0.8759 0.9121 1.0006 1.9488 0.7387 1.2859 0.4308 2.2970 0.6880 1.0697 1.2256 0.7476 0.8184 0.8468 0.9751 3.5858 0.7980 1.0911 2.1094 1.3280 1.1450 1.0186 1.6697 0.9242 3.6531 3.0104 1.1699 1.5371 1.2965 1.7919 1.3911 10.7094 7.4424 1.3080 3.3760 1.3098 1.3227 1.4379 3.4445 9.6988 10.9083 12.2487 5.5033 5.4431 5.6864 5.8660 6.0732 6.1395 6.3192 6.2903 6.4247 6.4427 6.5633 3.2824 6.5389 0.5932 0.8075 0.6415 0.1913 1.3790 3.0745 5.7950 0.2732 0.6325 1.2379 1.2381 1.0100 0.9616 11.4239 7.4723 3.8267 1.2342 9.7898 16.6890 26.8544 1.4942 19.6800 30.6400 7.1064 3.1265 2.4924 5.8849 14.4888 3.0135 0.1210 0.9320 8.2793 7.4989 21.6801 11.7817 8.9824 54.5522 11.0905 130.2620 130.1010 18.4439 71.8361 5.1105 28.1459 73.2567 104.1866 1.5141 21.8241 11.8688 21.4703 18.6760 20.0542 40.3424 2.9737 16.4084 112.9530 11.2887 4.7821 13.0009 4.9740 10.9910 13.6125 13.6883 7.8435 11.8086 3.9297 4.1055 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.09 -0.09 0.06 0.07 -0.02 0.13 0.03 -0.12 0.08 0.03 -0.05 0.01 -0.13 -0.02 0.00 -0.10 0.01 -0.05 0.06 0.03 0.04 -0.05 -0.03 -0.06 -0.10 0.07 -0.05 0.06 0.00 0.03 -0.02 0.00 -0.08 -0.06 0.10 -0.03 -0.02 0.06 -0.12 0.25 0.08 0.05 -0.18 -0.18 0.04 -0.26 0.09 -0.07 0.19 -0.07 -0.09 0.11 0.18 0.09 -0.05 -0.08 -0.10 -0.13 0.10 -0.12 -0.06 0.15 -0.05 0.01 0.08 -0.10 0.27 0.02 -0.16 0.23 0.26 -0.15 0.40 0.05 -0.11 0.44 0.18 0.07 0.11 0.04 0.15 0.01 0.05 0.09 0.04 0.03 0.01 -0.20 -0.05 0.00 -0.14 -0.04 0.00 -0.15 -0.04 0.05 -0.09 -0.01 -0.07 -0.11 -0.06 -0.06 0.10 0.03 0.03 -0.01 0.00 -0.09 -0.03 -0.05 -0.04 0.01 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