Gaussian 09 GINC-KIMIK2132 CBGUSER 000076081 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 114.081 0 1 AuxInfo=1/0/N:9,8,7,4,3,6,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ONC3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s7;s8;s9;s9;s9;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18463.inp" -scrdir="/scratch/" chk=000076081.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000076081 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 9 9 9 5 18 6 16 17 4 5 9 6 10 7 8 8 11 12 13 14 15 1.3625 0.9726 1.4104 1.0114 1.0113 1.395 1.3949 1.4931 1.3949 1.0876 1.3951 1.3947 1.3948 1.0867 1.087 1.0951 1.095 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 16 4 4 5 3 3 6 1 1 3 2 2 4 5 5 8 6 6 7 3 3 3 13 13 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 18 16 17 17 5 9 9 6 10 10 3 7 7 4 8 8 8 11 11 7 12 12 13 14 15 14 15 15 109.0538 120.0354 120.048 119.9164 119.9954 119.2893 120.7153 119.9975 120.2301 119.7724 120.7708 119.2338 119.9954 120.0089 119.9823 120.0088 120.0032 120.7811 119.2157 119.9997 120.6981 119.3022 110.3134 110.3144 111.9691 109.1545 107.4886 107.4932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 17 17 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 10 10 1 1 3 3 2 2 4 4 5 5 11 11 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 5 5 6 6 6 6 4 4 4 4 5 5 5 5 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 3 7 4 8 4 8 6 10 6 10 1 7 1 7 13 14 15 13 14 15 2 8 2 8 8 11 8 11 7 12 7 12 6 12 6 12 179.9964 0.0014 179.9215 -0.1067 0.1002 -179.928 0.0 179.9891 -179.9955 -0.0064 -179.995 0.0 0.0004 179.9955 119.6336 -119.6946 -0.0272 -60.3619 60.3099 179.9773 179.9671 -0.0047 -0.0221 -179.9939 179.9998 0.0026 0.0047 -179.9925 -179.9624 0.022 0.0095 179.9939 -0.0095 -179.9941 179.9878 0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2557 LenP2D= 9442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.21D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00857 0.01554 0.01555 0.01621 0.01967 0.02155 0.02156 0.02156 0.02156 0.02157 0.02158 0.02161 0.02188 0.07196 0.07234 0.14274 0.16000 0.16000 0.16000 0.16000 0.16000 0.16040 0.16212 0.16777 0.21314 0.22908 0.23894 0.24966 0.25109 0.25290 0.33065 0.34235 0.34257 0.34365 0.35009 0.35170 0.35276 0.38223 0.42429 0.42954 0.44792 0.45740 0.45772 0.46512 0.46957 0.47458 0.52822 0.54316 RFO step: Lambda=-1.51266283D-06. 1 2 0.00043387 0.00000027 0.00000024 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.68070 1.86862 2.64931 1.91785 1.91769 2.66757 2.68531 2.86243 2.69291 2.07484 2.66703 2.68598 2.66650 2.07647 2.07209 2.08943 2.08943 2.08560 1.92304 2.10849 2.10886 2.06584 2.06251 2.12581 2.09487 2.13205 2.06840 2.08274 2.03384 2.14372 2.10562 2.10610 2.11110 2.06599 2.10358 2.09517 2.08443 2.09662 2.09554 2.09102 1.93720 1.93720 1.94081 1.85322 1.89631 1.89634 -3.14158 0.00002 3.14076 -0.00095 0.00093 -3.14079 0.00001 3.14158 -3.14157 0.00000 -3.14159 0.00000 -0.00001 3.14158 2.11285 -2.11367 -0.00039 -1.02873 1.02793 3.14121 3.14146 -0.00001 -0.00011 -3.14158 3.14159 -0.00001 0.00000 3.14159 -3.14146 0.00010 0.00001 3.14157 0.00000 -3.14157 -3.14159 0.00003 0.00056 -0.00014 0.00029 -0.00002 0.00002 -0.00005 -0.00015 0.00001 0.00018 -0.00007 -0.00001 -0.00033 0.00025 -0.00009 -0.00002 -0.00005 -0.00005 -0.00008 -0.00013 0.00002 0.00001 -0.00003 -0.00009 0.00006 0.00002 -0.00002 0.00010 -0.00008 -0.00001 -0.00013 0.00014 -0.00013 0.00001 0.00012 -0.00006 0.00016 -0.00011 -0.00010 0.00006 0.00003 0.00002 0.00002 0.00011 0.00001 -0.00009 -0.00009 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 -0.00002 0.00002 0.00000 -0.00002 0.00002 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 0.00084 0.00018 -0.00029 0.00002 0.00000 -0.00023 0.00012 -0.00029 0.00002 0.00003 -0.00056 -0.00016 0.00003 -0.00011 -0.00002 -0.00003 -0.00003 -0.00015 -0.00044 0.00022 0.00012 -0.00033 -0.00026 0.00024 0.00003 0.00013 0.00004 -0.00017 -0.00027 -0.00005 0.00032 0.00001 0.00010 -0.00012 -0.00018 0.00008 0.00010 0.00011 -0.00019 0.00007 -0.00012 -0.00012 0.00000 -0.00026 0.00025 0.00025 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00023 0.00000 0.00024 -0.00023 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 0.00080 -0.00035 0.00073 -0.00005 0.00006 -0.00004 -0.00033 0.00017 0.00043 -0.00017 0.00023 -0.00055 0.00053 -0.00019 -0.00004 -0.00010 -0.00010 -0.00012 -0.00090 0.00003 0.00005 -0.00007 -0.00031 0.00018 0.00013 -0.00018 0.00059 -0.00041 -0.00008 -0.00047 0.00054 -0.00061 0.00002 0.00059 -0.00021 0.00097 -0.00076 -0.00044 0.00041 0.00003 0.00022 0.00022 0.00060 0.00030 -0.00070 -0.00070 0.00001 0.00000 0.00016 0.00021 -0.00020 -0.00015 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00029 0.00036 0.00003 -0.00030 0.00035 0.00003 0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00163 -0.00017 0.00044 -0.00003 0.00005 -0.00026 -0.00021 -0.00012 0.00045 -0.00014 -0.00033 -0.00071 0.00056 -0.00029 -0.00006 -0.00013 -0.00013 -0.00027 -0.00135 0.00024 0.00016 -0.00041 -0.00057 0.00042 0.00015 -0.00006 0.00063 -0.00057 -0.00035 -0.00052 0.00086 -0.00060 0.00012 0.00047 -0.00039 0.00105 -0.00067 -0.00032 0.00022 0.00010 0.00010 0.00010 0.00060 0.00004 -0.00044 -0.00044 0.00001 0.00000 0.00019 0.00024 -0.00023 -0.00018 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00013 0.00004 -0.00006 0.00012 0.00003 0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 2.68233 1.86845 2.64975 1.91782 1.91774 2.66730 2.68510 2.86231 2.69336 2.07470 2.66670 2.68527 2.66706 2.07618 2.07203 2.08931 2.08930 2.08533 1.92170 2.10873 2.10902 2.06543 2.06194 2.12623 2.09502 2.13200 2.06903 2.08216 2.03350 2.14321 2.10648 2.10550 2.11122 2.06646 2.10320 2.09623 2.08376 2.09630 2.09576 2.09112 1.93730 1.93730 1.94140 1.85326 1.89587 1.89589 -3.14157 0.00002 3.14095 -0.00071 0.00070 -3.14097 0.00001 3.14159 -3.14157 0.00000 3.14159 0.00000 -0.00001 3.14158 2.11280 -2.11355 -0.00036 -1.02878 1.02805 3.14124 3.14150 -0.00002 -0.00007 3.14159 3.14159 -0.00001 0.00000 3.14158 -3.14151 0.00007 0.00001 3.14159 0.00000 -3.14158 -3.14159 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000561 0.000103 0.001852 0.000434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.408915e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 9 9 9 5 18 6 16 17 4 5 9 6 10 7 8 8 11 12 13 14 15 1.4186 0.9888 1.402 1.0149 1.0148 1.4116 1.421 1.5147 1.425 1.098 1.4113 1.4214 1.4111 1.0988 1.0965 1.1057 1.1057 1.1037 -DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 5 6 6 16 4 4 5 3 3 6 1 1 3 2 2 4 5 5 8 6 6 7 3 3 3 13 13 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 18 16 17 17 5 9 9 6 10 10 3 7 7 4 8 8 8 11 11 7 12 12 13 14 15 14 15 15 110.1823 120.8076 120.8286 118.3637 118.173 121.8001 120.0269 122.1576 118.5105 119.3319 116.5306 122.8264 120.643 120.6706 120.957 118.3725 120.5264 120.0446 119.4289 120.1276 120.0656 119.8068 110.9932 110.9933 111.2001 106.182 108.6505 108.652 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 18 18 16 16 17 17 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 10 10 1 1 3 3 2 2 4 4 5 5 11 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 5 5 6 6 6 6 4 4 4 4 5 5 5 5 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 3 7 4 8 4 8 6 10 6 10 1 7 1 7 13 14 15 13 14 15 2 8 2 8 8 11 8 11 7 12 7 12 6 12 6 -179.9993 0.0011 179.9525 -0.0546 0.0531 -179.954 0.0006 179.9993 -179.9988 -0.0001 180.0002 -0.0002 -0.0005 179.9992 121.0576 -121.1044 -0.0224 -58.9418 58.8962 179.9782 179.9923 -0.0008 -0.0064 180.0005 179.9996 -0.0007 0.0 179.9997 -179.9925 0.0057 0.0006 179.9988 -0.0002 -179.9984 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.081 AuxInfo=1/0/N:9,8,7,4,3,6,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ONC3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s7;s8;s9;s9;s9;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.562548 0.000000 2.397305 3.705312 0.000000 3.666014 2.429570 1.394972 0.000000 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2.741083 4.626362 3.455208 3.905798 2.179945 3.446613 1.098823 2.173045 4.722076 5.003747 0.000000 4.655942 2.703745 3.948792 3.444362 3.441118 2.187281 2.175215 1.096503 5.463386 4.354748 2.496003 0.000000 2.776328 5.693073 2.171861 3.290941 2.853654 4.523015 4.190076 4.869525 1.105681 3.528883 4.948099 5.944034 0.000000 2.775711 5.693437 2.171859 3.291202 2.853351 4.523217 4.189875 4.869532 1.105676 3.529322 4.947791 5.944048 1.768179 0.000000 3.905277 4.987876 2.172914 2.663184 3.463299 4.086652 4.632894 4.883844 1.103653 2.394411 5.602032 5.963023 1.794732 1.794745 0.000000 6.256116 1.014885 4.586475 3.378495 4.847100 2.110186 4.076895 2.675500 5.926108 3.701426 4.790512 2.491633 6.573492 6.573618 5.971272 0.000000 6.227045 1.014796 4.078832 2.672503 4.837425 2.110326 4.560800 3.377656 5.114846 2.472520 5.517059 3.715138 5.830864 5.831115 4.866924 1.743085 0.000000 0.988834 6.104025 3.251326 4.415774 1.989479 4.717867 2.537929 3.939852 3.798423 5.372984 2.371216 4.656690 3.720211 3.719596 4.886011 6.571089 6.781030 0.000000 2.9701810 1.2763877 0.8977418 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2556 LenP2D= 9390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.68D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -401.390242420587 -401.459341508661 -0.069099088073 -401.584568930252 -0.125227421592 -401.586160853770 -0.001591923517 -401.589705837339 -0.003544983569 -401.589941203763 -0.000235366424 -401.589948640944 -0.000007437181 -401.589950501647 -0.000001860704 -401.589892556332 0.000057945315 -401.589892583570 -0.000000027238 -401.589892653200 -0.000000069630 -401.589892700936 -0.000000047736 -401.589892702918 -0.000000001981 -401.589892702948 -0.000000000031 -401.589892702971 -0.000000000023 -401.589892702977 -0.000000000006 -401.589892703 16 4.001432265333e+02 -1.793566918013e+03 5.634689061692e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18336119. IVT= 55090 IEndB= 55090 NGot= 4160749568 MDV= 4143369038 LenX= 4143369038 LenY= 4143356933 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.90818676e-01 3.10354059e-01 -1.48680390e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.040075502 -0.009719885 0.000003721 -0.006649845 0.002016736 -0.000021338 -0.005364197 -0.018885648 -0.000004930 -0.002964041 -0.001787282 -0.000001575 0.024057018 0.007245563 0.000001504 0.034666711 -0.006990885 0.000032478 0.009211511 0.003143807 -0.000009988 0.001018497 0.016000003 0.000005319 -0.004709858 -0.004461731 0.000032474 -0.000109326 -0.005794845 -0.000001876 -0.003061027 0.007928341 -0.000002888 0.005411572 0.003582872 -0.000000167 -0.007934272 0.000241543 0.002771351 -0.007960492 0.000242629 -0.002797715 0.003645730 -0.004215706 -0.000005040 0.003625448 0.000181637 -0.000000369 0.003064246 -0.001898667 -0.000001967 -0.005872175 0.013171518 0.000001005 0.040075502 0.009600429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -401.597973312424 -401.597988861739 -0.000015549315 -401.597991470989 -0.000002609250 -401.597999098196 -0.000007627207 -401.597999375456 -0.000000277260 -401.597999404716 -0.000000029261 -401.597999407177 -0.000000002461 -401.597999407279 -0.000000000102 -401.597999407322 -0.000000000043 -401.597999407326 -0.000000000004 -401.597999407 10 3.995681351199e+02 -1.780237401067e+03 5.571909132047e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18335135. IVT= 55090 IEndB= 55090 NGot= 4160749568 MDV= 4143369038 LenX= 4143369038 LenY= 4143356933 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 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 -18.775767 -13.996132 -9.942423 -9.937323 -9.902357 -9.897727 -9.891847 -9.888742 -9.877006 -0.950187 -0.827690 -0.752529 -0.686930 -0.648305 -0.607513 -0.555729 -0.526094 -0.480170 -0.465606 -0.446395 -0.401262 -0.377252 -0.364943 -0.364195 -0.346017 -0.324746 -0.319233 -0.306163 -0.303016 -0.282366 -0.229873 -0.206957 -0.148774 -0.023717 0.003817 0.041559 0.067345 0.096786 0.111547 0.119629 0.120156 0.151367 0.163495 0.166594 0.182613 0.193735 0.194552 0.214576 0.247296 0.256369 0.263240 0.269918 0.296770 0.298509 0.312639 0.350766 0.355556 0.372459 0.376652 0.387797 0.394427 0.401183 0.413666 0.418940 0.426093 0.448912 0.453966 0.464556 0.510126 0.513292 0.542830 0.567688 0.573090 0.638577 0.661241 0.687837 0.704860 0.723023 0.731819 0.778178 0.835344 0.876634 0.905219 0.918398 0.952177 0.955779 1.010159 1.019436 1.082643 1.084172 1.114845 1.140119 1.182065 1.188170 1.302771 1.325677 1.397022 1.448834 1.737418 22.287814 22.544576 22.593196 22.647154 22.666878 22.709571 22.794627 31.504064 41.534801 29.117258 22.047401 15.956349 15.957924 15.955760 15.955190 15.955497 15.954630 15.956198 2.575329 1.839916 1.618186 1.531318 1.774217 1.499841 1.529341 1.567424 1.530806 1.311823 1.561343 1.411798 1.339768 1.380254 0.992946 1.353694 1.116906 1.481913 1.620133 1.534296 1.835394 1.653520 1.172861 1.694832 1.384370 1.710535 1.458740 1.288344 1.442764 1.165573 1.782989 1.125539 1.171486 1.529272 1.407117 1.414189 0.891049 1.405935 1.892942 1.017600 1.111644 1.450128 1.296932 1.219111 1.329055 1.364454 1.488685 1.510529 1.391761 1.386587 2.297202 2.357781 2.096514 2.347982 1.537675 1.933254 1.618935 2.338472 2.357468 2.145165 1.549885 1.922930 2.270257 2.203726 3.173421 2.357940 2.468758 2.513944 2.608637 2.365566 2.472699 2.745509 3.157981 3.126360 3.174460 2.860521 2.964412 2.845930 2.876779 2.881085 2.527129 2.836111 2.574928 2.684329 2.617966 2.664043 2.724425 3.129540 3.326473 5.050636 57.410878 57.410001 57.408063 57.398124 57.391629 57.393168 57.382580 80.071057 105.845527 3.995681351199D+02 PT304.600S Fri Jun 9 10:40:56 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C H H H H H H H H H -0.418113 -0.720305 0.409909 -0.626129 0.139760 0.566019 -0.404956 -0.445045 -0.796181 0.232773 0.211259 0.220110 0.236484 0.236510 0.212866 0.296397 0.298022 0.350621 0.00000 -9.89773 -9.89185 -9.88874 -9.87701 -0.95019 -0.82769 -0.75253 -0.68693 -0.64830 -0.60751 -0.55573 -0.52609 -0.48017 -0.46561 -0.44639 -0.40126 -0.37725 -0.36494 -0.36420 -0.34602 -0.32475 -0.31923 -0.30616 -0.30302 -0.28237 -0.22987 -0.20696 -0.14877 -0.02372 0.00382 0.04156 0.06734 0.09679 0.11155 0.11963 0.12016 0.15137 0.16350 0.16659 0.18261 0.19373 0.19455 0.21458 0.24730 0.25637 0.26324 0.26992 0.29677 0.29851 0.31264 0.35077 0.35556 0.37246 0.37665 0.38780 0.39443 0.40118 0.41367 0.41894 0.42609 0.44891 0.45397 0.46456 0.51013 0.51329 0.54283 0.56769 0.57309 0.63858 0.66124 0.68784 0.70486 0.72302 0.73182 0.77818 0.83534 0.87663 0.90522 0.91840 0.95218 0.95578 1.01016 1.01944 1.08264 1.08417 1.11484 1.14012 1.18206 1.18817 1.30277 1.32568 1.39702 1.44883 1.73742 22.28781 22.54458 22.59320 22.64715 22.66688 22.70957 22.79463 31.50406 41.53480 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 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 -18.77577 -13.99613 -9.94242 -9.93732 -9.90236 -9.89773 -9.89185 -9.88874 -9.87701 -0.95019 -0.82769 -0.75253 -0.68693 -0.64830 -0.60751 -0.55573 -0.52609 -0.48017 -0.46561 -0.44639 -0.40126 -0.37725 -0.36494 -0.36420 -0.34602 -0.32475 -0.31923 -0.30616 -0.30302 -0.28237 -0.22987 -0.20696 -0.14877 -0.02372 0.00382 0.04156 0.06734 0.09679 0.11155 0.11963 0.12016 0.15137 0.16350 0.16659 0.18261 0.19373 0.19455 0.21458 0.24730 0.25637 0.26324 0.26992 0.29677 0.29851 0.31264 0.35077 0.35556 0.37246 0.37665 0.38780 0.39443 0.40118 0.41367 0.41894 0.42609 0.44891 0.45397 0.46456 0.51013 0.51329 0.54283 0.56769 0.57309 0.63858 0.66124 0.68784 0.70486 0.72302 0.73182 0.77818 0.83534 0.87663 0.90522 0.91840 0.95218 0.95578 1.01016 1.01944 1.08264 1.08417 1.11484 1.14012 1.18206 1.18817 1.30277 1.32568 1.39702 1.44883 1.73742 22.28781 22.54458 22.59320 22.64715 22.66688 22.70957 22.79463 31.50406 41.53480 0.58057 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12691 0.00509 0.02542 -0.00008 -0.02385 -0.01151 -0.00218 -0.01275 0.01244 0.00526 -0.00241 0.01746 -0.00033 0.02217 0.00003 0.01480 0.00000 0.02297 0.01997 0.00002 0.03046 0.00000 0.00000 0.00000 0.00000 0.00000 0.05015 -0.01242 -0.01876 -0.00492 -0.00003 -0.00305 0.01532 -0.02534 -0.01504 -0.00292 0.00012 0.00868 -0.01126 0.02163 -0.00733 0.00001 0.00175 0.00757 0.00002 0.00566 -0.00001 -0.00194 -0.00999 0.00001 -0.00596 0.00744 0.00709 0.01088 -0.00003 0.00074 0.00000 0.00058 0.00056 0.01596 -0.00002 0.00000 -0.01090 0.00633 -0.00041 -0.00543 0.00841 -0.00566 -0.00001 -0.01964 -0.00581 0.00582 -0.02846 0.01705 -0.00146 0.00388 -0.00282 -0.02339 0.02132 -0.02082 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0.00038 0.45375 0.54772 -0.61119 1.61940 -0.34686 -0.28553 -0.42554 -0.37882 0.53839 -0.39700 -0.10572 0.00151 -0.48042 -0.15443 0.61193 -0.25783 0.22899 -0.37461 0.04210 -0.06312 0.32259 -0.01165 -0.02104 0.03780 -0.06316 -0.04336 -0.03485 -0.02033 -0.00941 -0.00814 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13231 0.85945 0.94687 0.90145 1.05649 1.07033 1.32560 0.33929 0.26876 0.54225 1.15901 0.83145 0.80782 0.75498 0.94483 0.97359 1.23950 0.19858 0.21747 0.58455 1.17438 0.81402 0.75626 0.37208 0.91478 0.89402 0.77769 -0.13803 -0.18209 0.21388 1.17431 0.81410 0.74251 0.54923 0.90468 0.91182 0.81895 0.19635 0.20711 0.28284 1.17440 0.81399 0.76482 0.35369 0.75126 0.94314 0.84940 0.03194 -0.00137 0.21295 1.17441 0.81414 0.76637 0.29890 0.83093 0.93821 0.79347 -0.07031 -0.26271 0.18498 1.17434 0.81416 0.74533 0.51869 0.91148 0.91540 0.80394 0.05238 0.12948 0.28406 1.17431 0.81419 0.74275 0.53713 0.91294 0.90042 0.82071 0.16281 0.08377 0.27479 1.17419 0.81433 0.72417 0.72415 0.90995 0.89133 0.92992 0.18541 0.19162 0.24154 0.51599 0.26326 0.51414 0.27800 0.51538 0.27001 0.50683 0.25513 0.50683 0.25512 0.51213 0.27993 0.49671 0.20374 0.49656 0.20198 0.48697 0.16550 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C H H H H H H H H H -0.442806 -0.711779 0.403002 -0.601907 0.105797 0.531606 -0.349252 -0.423831 -0.786615 0.220749 0.207867 0.214607 0.238037 0.238047 0.207942 0.299550 0.301457 0.347531 0.00000 8.52278574e-01 2.85184992e-01 -1.04955590e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1663 0.7249 -0.0027 2.2843 -44.0390 -42.7013 -58.8011 -4.6165 -0.0111 0.0024 4.4747 5.8125 -10.2873 -4.6165 -0.0111 0.0024 49.2662 15.2238 0.0017 -4.7942 9.2149 -0.0395 -6.6047 0.8028 -0.0014 0.0062 -875.9312 -474.7357 -69.2343 -51.2803 -0.1143 -60.1698 0.0045 0.0203 -0.0094 -192.5380 -200.4221 -109.6138 0.0206 -0.0070 -1.7685 0 -401.5979994 9.727E-9 2.222E-4 3.3268621,4.3214727,-7.6483348,-3.4322271,-0.0082278,0.0017912 C01 [X(C7H9N1O1)] 0.8522786 0.285185 -0.0010496 @ -0.000637761 0.000244618 0.000000073 0.000235901 -0.000078138 -0.000011124 -0.000088619 0.000118531 -0.000000047 -0.000187597 -0.000253320 -0.000000981 0.000824037 -0.000353594 0.000000267 -0.000377279 0.000585131 0.000005940 -0.000542133 0.000172322 -0.000000581 0.000473490 -0.000277308 -0.000000404 0.000025436 0.000079035 -0.000000083 0.000062744 0.000089815 0.000000093 0.000153154 -0.000053783 0.000000118 -0.000024547 -0.000008952 -0.000000049 0.000043278 -0.000060797 -0.000016088 0.000043731 -0.000061329 0.000015839 -0.000124907 0.000038132 0.000000204 0.000005204 -0.000038464 0.000003584 0.000024623 -0.000013929 0.000003360 0.000091244 -0.000127971 -0.000000120 114.081 AuxInfo=1/0/N:9,8,7,4,3,6,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ONC3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s7;s8;s9;s9;s9;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000076081 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:9,8,7,4,3,6,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ONC3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s7;s8;s9;s9;s9;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10445.inp" -scrdir="/scratch/" chk=000076081-Freq.chk nprocshared=8 mem=31GB #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 000076081 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 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 (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| 0.000822 0.000221 0.002636 0.000779 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.974070e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 421.8803708944 108 252 108 33 33 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,8,7,4,3,6,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ONC3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s7;s8;s9;s9;s9;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.660611 0.000000 2.415033 3.758332 0.000000 3.704384 2.456492 1.411616 0.000000 1.418565 4.243277 1.421004 2.430233 0.000000 4.258976 1.401955 2.482878 1.425024 2.841366 0.000000 2.484913 3.741154 2.460785 2.806976 1.411330 2.454519 0.000000 3.766833 2.456784 2.852329 2.444580 2.450710 1.421360 1.411050 0.000000 2.812944 5.013343 1.514734 2.557455 2.543200 3.876801 3.844399 4.366976 0.000000 4.575558 2.689537 2.162814 1.097958 3.422206 2.183832 3.904925 3.440225 2.752855 0.000000 2.741082 4.626361 3.455207 3.905798 2.179944 3.446612 1.098822 2.173045 4.722075 5.003747 0.000000 4.655942 2.703744 3.948793 3.444362 3.441118 2.187281 2.175216 1.096503 5.463385 4.354748 2.496004 0.000000 2.776329 5.693072 2.171861 3.290941 2.853655 4.523014 4.190076 4.869525 1.105681 3.528883 4.948099 5.944034 0.000000 2.775712 5.693437 2.171859 3.291203 2.853352 4.523217 4.189875 4.869532 1.105677 3.529323 4.947791 5.944048 1.768180 0.000000 3.905277 4.987876 2.172914 2.663184 3.463299 4.086651 4.632893 4.883844 1.103652 2.394411 5.602031 5.963023 1.794731 1.794745 0.000000 6.256115 1.014885 4.586475 3.378495 4.847100 2.110187 4.076895 2.675500 5.926108 3.701426 4.790512 2.491632 6.573492 6.573619 5.971272 0.000000 6.227045 1.014796 4.078833 2.672503 4.837425 2.110326 4.560800 3.377656 5.114846 2.472520 5.517059 3.715137 5.830864 5.831115 4.866924 1.743085 0.000000 0.988834 6.104025 3.251326 4.415775 1.989479 4.717867 2.537929 3.939852 3.798423 5.372985 2.371217 4.656691 3.720212 3.719596 4.886010 6.571089 6.781031 0.000000 C7H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:9,8,7,4,3,6,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ONC3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6s7;s3;s4;s7;s8;s9;s9;s9;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;; 2.9701810 1.2763879 0.8977419 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= 2628 NPrTT= 13419 LenC2= 2556 LenP2D= 9390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.68D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -401.411203937934 -401.472558179305 -0.061354241371 -401.591122587158 -0.118564407853 -401.594161293279 -0.003038706121 -401.597760576115 -0.003599282835 -401.598022661178 -0.000262085063 -401.598032524021 -0.000009862844 -401.598035129750 -0.000002605729 -401.598000614229 0.000034515521 -401.598000604390 0.000000009839 -401.598000701037 -0.000000096646 -401.598000736851 -0.000000035815 -401.598000739776 -0.000000002924 -401.598000739809 -0.000000000033 -401.598000739831 -0.000000000022 -401.598000739837 -0.000000000006 -401.598000740 16 3.995681316168e+02 -1.780237426058e+03 5.571909228070e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18335315. IVT= 55270 IEndB= 55270 NGot= 4160749568 MDV= 4143368858 LenX= 4143368858 LenY= 4143356753 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749276 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18331037. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.34D-15 1.75D-09 XBig12= 2.77D+02 1.21D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.34D-15 1.75D-09 XBig12= 7.33D+01 2.35D+00. 54 vectors produced by pass 2 Test12= 4.34D-15 1.75D-09 XBig12= 2.67D-01 5.94D-02. 54 vectors produced by pass 3 Test12= 4.34D-15 1.75D-09 XBig12= 1.09D-04 1.49D-03. 33 vectors produced by pass 4 Test12= 4.34D-15 1.75D-09 XBig12= 8.49D-09 1.00D-05. 4 vectors produced by pass 5 Test12= 4.34D-15 1.75D-09 XBig12= 5.66D-13 1.28D-07. 2 vectors produced by pass 6 Test12= 4.34D-15 1.75D-09 XBig12= 3.29D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 255 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.671 -1.497 96.450 0.005 -0.001 41.259 238.405 -7.229 187.940 0.006 -0.002 60.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT289.300S Fri Jun 9 10:42:18 2017 -18.77577 -13.99613 -9.94242 -9.93732 -9.90236 -9.89773 -9.89185 -9.88874 -9.87701 -0.95019 -0.82769 -0.75253 -0.68693 -0.64830 -0.60751 -0.55573 -0.52609 -0.48017 -0.46561 -0.44639 -0.40126 -0.37725 -0.36494 -0.36420 -0.34602 -0.32475 -0.31923 -0.30616 -0.30302 -0.28237 -0.22987 -0.20696 -0.14877 -0.02372 0.00382 0.04156 0.06734 0.09678 0.11155 0.11963 0.12016 0.15137 0.16350 0.16659 0.18261 0.19373 0.19455 0.21458 0.24730 0.25637 0.26324 0.26992 0.29677 0.29851 0.31264 0.35077 0.35555 0.37246 0.37665 0.38780 0.39443 0.40118 0.41367 0.41894 0.42609 0.44891 0.45396 0.46455 0.51013 0.51329 0.54283 0.56769 0.57309 0.63858 0.66124 0.68784 0.70486 0.72302 0.73182 0.77818 0.83534 0.87663 0.90522 0.91840 0.95218 0.95578 1.01016 1.01944 1.08264 1.08417 1.11485 1.14012 1.18206 1.18817 1.30277 1.32568 1.39702 1.44883 1.73742 22.28781 22.54458 22.59320 22.64715 22.66688 22.70957 22.79463 31.50406 41.53480 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C H H H H H H H H H -0.442805 -0.711775 0.403005 -0.601907 0.105803 0.531601 -0.349252 -0.423835 -0.786618 0.220748 0.207866 0.214609 0.238036 0.238046 0.207942 0.299549 0.301455 0.347530 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.095275 -0.110771 0.403005 -0.381158 0.105803 0.531601 -0.141386 -0.209225 -0.102594 0.00000 -8.54018565e-01 -2.79906102e-01 -1.04970005e-03 1.19671287e+02 -1.49651375e+00 9.64504328e+01 4.52279988e-03 -1.33969669e-03 4.12585342e+01 -7.4552 -0.0005 0.0005 0.0007 15.2196 15.3383 101.3260 138.6262 201.9943 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 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 101.3253 138.6230 201.9839 267.3499 286.1202 306.3547 310.4795 324.0586 350.9592 434.9422 436.5968 483.5165 559.0068 578.2588 714.0810 722.1341 749.4296 785.8675 863.6264 893.8971 936.4870 990.0241 1044.8679 1045.2607 1086.5920 1159.4079 1188.1224 1234.9924 1289.2397 1333.4544 1391.2877 1399.5517 1440.2937 1455.5260 1482.7482 1511.7264 1607.7132 1633.8390 1645.7144 2980.0150 3059.1765 3086.5510 3103.1350 3111.7424 3135.6253 3574.2510 3585.4131 3715.1148 1.0249 4.7464 2.8702 2.8436 1.1881 1.1313 3.5376 1.0458 6.7955 2.6403 4.2710 4.3217 4.6336 2.8111 3.0724 5.8383 5.0739 1.4700 1.5401 1.3564 3.0281 1.5087 1.5256 1.4732 1.9670 1.1616 1.7562 2.1565 1.5490 2.8476 2.3331 1.8537 2.1340 1.0455 1.5228 2.8258 6.7531 1.5135 2.7944 1.0360 1.0969 1.1005 1.0875 1.0911 1.0957 1.0447 1.0659 1.1041 0.0062 0.0537 0.0690 0.1198 0.0573 0.0626 0.2009 0.0647 0.4932 0.2943 0.4797 0.5953 0.8531 0.5538 0.9231 1.7938 1.6790 0.5349 0.6768 0.6386 1.5647 0.8712 0.9813 0.9483 1.3683 0.9200 1.4606 1.9379 1.5169 2.9832 2.6608 2.1392 2.6083 1.3050 1.9725 3.8049 10.2842 2.3804 4.4592 5.4208 6.0481 6.1773 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