Gaussian 09 GINC-KIMIK2035 CBGUSER 000270465 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 114.081 0 1 AuxInfo=1/0/N:7,8,6,9,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NC3C3C3C3CCC3HHHHHHHHH/rB:;;s2;s2s3;s3s4;s3;s4;s1s5;s6;s2;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6801.inp" -scrdir="/scratch/" chk=000270465.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 000270465 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 2 2 2 3 3 3 4 4 5 6 7 7 7 8 8 8 9 9 4 5 11 5 6 7 6 8 9 10 12 13 14 15 16 17 18 1.2197 1.3836 1.4129 1.0058 1.4132 1.4163 1.4772 1.4101 1.4776 1.4538 1.0696 1.1003 1.1003 1.0999 1.102 1.1008 1.1008 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 5 6 2 2 6 2 2 3 3 3 4 3 3 3 12 12 13 4 4 4 15 15 16 1 1 5 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 5 11 11 6 7 7 6 8 8 3 9 9 4 10 10 12 13 14 13 14 14 15 16 17 16 17 17 5 18 18 108.9882 128.0657 122.9462 107.5811 126.0012 126.4177 108.1714 122.3776 129.451 107.3609 121.8638 130.7753 107.8985 126.262 125.8395 111.5948 111.5945 112.0199 107.4578 106.9427 106.9429 111.1465 112.1271 112.1277 106.7357 106.7354 107.6505 122.6177 121.5715 115.8108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 11 4 4 11 11 6 6 7 7 5 5 7 7 5 5 5 6 6 6 2 2 8 8 2 2 2 6 6 6 2 2 3 3 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 6 8 6 8 3 9 3 9 2 9 2 9 4 10 4 10 12 13 14 12 13 14 3 10 3 10 15 16 17 15 16 17 1 18 1 18 0.0092 -179.9956 179.9966 -0.0082 -0.0032 179.9922 -179.9914 0.004 -0.004 -179.9989 -179.9979 0.0072 0.0096 179.9985 -179.9965 -0.0076 -60.134 60.1097 179.9879 119.8733 -119.8831 -0.0049 -0.0116 179.9994 179.9937 0.0047 179.9977 -60.6241 60.6194 -0.0083 119.3699 -119.3866 -0.0168 179.9736 179.9774 -0.0322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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= 2541 LenP2D= 9348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.59D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01062 0.01067 0.01377 0.01478 0.01512 0.01618 0.01732 0.01799 0.01914 0.01917 0.07191 0.07226 0.07244 0.07400 0.07455 0.10637 0.14883 0.16000 0.16000 0.16000 0.16001 0.16027 0.16125 0.16196 0.20136 0.23617 0.24291 0.24568 0.25019 0.26353 0.31571 0.33427 0.33491 0.33594 0.33613 0.33649 0.33687 0.33948 0.34999 0.37350 0.38520 0.38619 0.39998 0.43751 0.44984 0.46537 0.46977 0.69116 RFO step: Lambda=-2.94427603D-07. 1 2 0.00045696 0.00000018 0.00000074 0.00000073 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 A29 A30 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 2.41240 2.61086 2.65461 1.93060 2.69019 2.69986 2.85175 2.67735 2.83802 2.72916 2.05902 2.08974 2.08974 2.08432 2.08168 2.09138 2.09138 2.10666 1.92624 2.23281 2.12413 1.85857 2.21220 2.21241 1.86766 2.14134 2.27418 1.87477 2.10182 2.30659 1.89753 2.20353 2.18213 1.95222 1.95222 1.93006 1.87186 1.87690 1.87690 1.92158 1.95205 1.95206 1.87947 1.87947 1.87606 2.15616 2.11170 2.01533 0.00013 -3.14153 -3.14153 0.00000 -0.00007 3.14154 3.14158 0.00000 -0.00002 3.14156 3.14159 -0.00002 0.00010 -3.14157 -3.14151 0.00000 -1.05031 1.04997 3.14142 2.09130 -2.09160 -0.00015 -0.00014 3.14153 3.14153 0.00002 3.14154 -1.05278 1.05267 -0.00014 2.08873 -2.08901 -0.00001 3.14153 -3.14159 -0.00005 -0.00018 -0.00006 0.00011 0.00003 -0.00009 0.00006 -0.00002 -0.00001 -0.00001 0.00008 0.00002 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00004 0.00004 0.00003 -0.00007 0.00000 -0.00007 0.00007 -0.00004 0.00006 -0.00002 -0.00003 -0.00013 0.00016 0.00003 0.00000 -0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00003 0.00002 0.00003 0.00003 -0.00003 -0.00003 -0.00002 -0.00003 0.00005 -0.00003 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00002 0.00008 -0.00001 -0.00001 -0.00006 -0.00007 0.00003 -0.00013 0.00017 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00009 -0.00016 0.00022 -0.00006 0.00006 -0.00011 0.00005 0.00016 -0.00006 -0.00010 0.00005 -0.00021 0.00016 -0.00011 0.00005 0.00006 0.00006 0.00006 0.00019 -0.00007 -0.00013 -0.00013 0.00005 0.00009 0.00009 -0.00012 -0.00012 -0.00001 0.00003 0.00005 -0.00006 0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00002 -0.00002 0.00000 0.00001 -0.00005 0.00007 -0.00001 -0.00007 0.00005 -0.00010 0.00007 -0.00011 0.00007 -0.00011 -0.00016 0.00026 0.00005 -0.00022 0.00013 -0.00012 -0.00004 0.00001 0.00005 0.00003 0.00007 0.00008 0.00007 0.00008 0.00005 0.00005 0.00010 0.00027 0.00025 -0.00052 -0.00002 -0.00028 0.00030 -0.00027 0.00031 -0.00004 -0.00017 -0.00053 0.00070 0.00019 0.00002 -0.00021 0.00007 0.00008 0.00010 -0.00007 -0.00010 -0.00009 0.00014 0.00013 0.00011 -0.00014 -0.00014 -0.00011 -0.00031 0.00026 0.00005 -0.00039 -0.00020 -0.00020 -0.00001 0.00020 0.00018 0.00002 0.00000 0.00007 0.00010 -0.00002 0.00001 -0.00031 -0.00005 -0.00022 0.00003 0.00004 0.00005 0.00005 -0.00006 -0.00005 -0.00005 0.00043 0.00018 0.00022 -0.00003 -0.00012 -0.00012 -0.00010 0.00012 0.00012 0.00014 0.00010 0.00007 0.00007 0.00004 -0.00027 -0.00018 0.00034 0.00004 -0.00023 0.00006 -0.00019 0.00000 -0.00012 0.00022 0.00000 0.00009 0.00009 0.00007 0.00010 0.00006 0.00006 0.00000 0.00011 0.00047 -0.00058 0.00004 -0.00039 0.00035 -0.00011 0.00025 -0.00014 -0.00012 -0.00074 0.00086 0.00008 0.00007 -0.00015 0.00013 0.00014 0.00029 -0.00014 -0.00023 -0.00022 0.00018 0.00022 0.00019 -0.00026 -0.00026 -0.00011 -0.00029 0.00031 -0.00002 -0.00036 -0.00019 -0.00017 0.00000 0.00019 0.00016 0.00002 0.00000 0.00006 0.00008 -0.00002 0.00001 -0.00027 -0.00005 -0.00020 0.00003 0.00004 0.00004 0.00004 -0.00006 -0.00005 -0.00005 0.00039 0.00016 0.00020 -0.00002 -0.00011 -0.00017 -0.00003 0.00011 0.00004 0.00019 0.00000 0.00014 -0.00003 0.00011 2.41213 2.61068 2.65495 1.93064 2.68996 2.69992 2.85156 2.67735 2.83789 2.72938 2.05902 2.08983 2.08983 2.08440 2.08178 2.09144 2.09143 2.10666 1.92635 2.23328 2.12355 1.85861 2.21181 2.21276 1.86755 2.14159 2.27404 1.87465 2.10108 2.30745 1.89761 2.20360 2.18198 1.95235 1.95236 1.93035 1.87172 1.87667 1.87668 1.92176 1.95227 1.95226 1.87921 1.87921 1.87594 2.15587 2.11200 2.01531 -0.00023 3.14147 3.14149 -0.00001 0.00012 -3.14148 -3.14158 0.00000 0.00003 -3.14154 3.14157 -0.00001 -0.00017 3.14157 3.14148 0.00003 -1.05028 1.05001 3.14147 2.09124 -2.09165 -0.00020 0.00025 -3.14149 -3.14146 -0.00001 3.14143 -1.05295 1.05264 -0.00003 2.08877 -2.08883 -0.00001 -3.14152 3.14156 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000043 0.002090 0.000457 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.990997e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 3 3 3 4 4 5 6 7 7 7 8 8 8 9 9 4 5 11 5 6 7 6 8 9 10 12 13 14 15 16 17 18 1.2766 1.3816 1.4048 1.0216 1.4236 1.4287 1.5091 1.4168 1.5018 1.4442 1.0896 1.1058 1.1058 1.103 1.1016 1.1067 1.1067 1.1148 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 4 4 5 5 5 6 2 2 6 2 2 3 3 3 4 3 3 3 12 12 13 4 4 4 15 15 16 1 1 5 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 5 11 11 6 7 7 6 8 8 3 9 9 4 10 10 12 13 14 13 14 14 15 16 17 16 17 17 5 18 18 110.3656 127.9306 121.7038 106.4883 126.7499 126.7618 107.009 122.69 130.301 107.4165 120.4257 132.1578 108.7205 126.2527 125.0267 111.8541 111.8541 110.5846 107.2497 107.5383 107.5385 110.0983 111.8444 111.8449 107.6857 107.6858 107.4901 123.5386 120.9913 115.4701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 5 5 11 11 4 4 11 11 6 6 7 7 5 5 7 7 5 5 5 6 6 6 2 2 8 8 2 2 2 6 6 6 2 2 3 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 6 8 6 8 3 9 3 9 2 9 2 9 4 10 4 10 12 13 14 12 13 14 3 10 3 10 15 16 17 15 16 17 1 18 1 0.0074 180.0034 180.0039 -0.0001 -0.0037 -180.0032 -180.0005 0.0 -0.0014 -180.002 179.9996 -0.001 0.0059 180.0012 180.0049 0.0002 -60.1786 60.1588 179.9902 119.8226 -119.84 -0.0086 -0.0081 -180.0035 -180.0037 0.0009 179.997 -60.3199 60.3133 -0.008 119.6751 -119.6917 -0.0005 -180.0038 180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:7,8,6,9,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NC3C3C3C3CCC3HHHHHHHHH/rB:;;s2;s2s3;s3s4;s3;s4;s1s5;s6;s2;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.862335 0.000000 3.688630 2.277074 0.000000 4.208092 1.383570 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5.720077 3.299050 2.251552 2.228580 3.342170 1.089586 2.994471 3.024162 4.744668 0.000000 2.604534 1.021629 3.250852 2.165150 2.127322 3.247214 4.670589 2.857691 2.699370 4.267476 0.000000 4.587287 4.196914 2.177758 4.389809 2.979402 3.352158 1.105843 5.829577 3.347885 3.755839 5.037935 0.000000 4.587049 4.196868 2.177757 4.389897 2.979284 3.352249 1.105841 5.829717 3.347640 3.755993 5.037855 1.780740 0.000000 5.617406 4.417779 2.159703 4.112081 3.503983 2.754220 1.102976 5.397182 4.358451 2.693419 5.406295 1.781727 1.781728 0.000000 6.284568 3.424434 4.153062 2.146138 4.426255 2.797118 5.418845 1.101579 5.791594 2.750347 3.901908 6.094194 6.094415 5.381922 0.000000 5.479906 2.880789 4.384236 2.171894 4.144966 3.366109 5.819577 1.106710 5.284303 3.782308 2.966503 6.526831 6.278737 6.065882 1.782979 0.000000 5.479796 2.880755 4.384240 2.171900 4.144919 3.366197 5.819576 1.106710 5.284219 3.782451 2.966436 6.278579 6.526899 6.065965 1.782980 1.784888 0.000000 2.082785 3.444088 2.879507 4.457499 2.170999 4.205604 3.006961 5.884730 1.114794 5.128465 3.793996 2.863036 2.862675 4.109789 6.589915 6.237071 6.237009 0.000000 2.1667201 1.3929638 0.8570860 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 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= 2538 LenP2D= 9305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.65D-03 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 -401.393717567304 -401.386937819777 0.006779747528 -401.525654960103 -0.138717140326 -401.527053269214 -0.001398309111 -401.589530697166 -0.062477427953 -401.593716681453 -0.004185984287 -401.594302164905 -0.000585483452 -401.594351520664 -0.000049355760 -401.594353007337 -0.000001486673 -401.594362811407 -0.000009804070 -401.594362778399 0.000000033008 -401.594362969808 -0.000000191409 -401.594362997671 -0.000000027863 -401.594363008497 -0.000000010826 -401.594363009842 -0.000000001344 -401.594363009879 -0.000000000038 -401.594363009888 -0.000000000009 -401.594363010 17 4.000503636078e+02 -1.779764843621e+03 5.562036997980e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18333999. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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. -1.32920373e+00 5.60745641e-01 1.05473986e-04 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 0.028079391 -0.074597335 0.000002244 0.002197897 0.022477212 0.000021363 -0.001154493 -0.006320368 -0.000023517 0.003593577 0.000933106 -0.000018384 0.000875164 -0.001391461 0.000001306 0.005826399 -0.012620762 0.000019526 0.007597585 0.014821562 0.000003986 -0.013388504 -0.004186183 -0.000000097 -0.034482380 0.056654672 -0.000012854 -0.010641657 0.009198025 0.000003125 0.002436358 -0.013019573 -0.000001241 0.003146451 0.001415599 0.002385388 0.003147835 0.001416778 -0.002386024 -0.002387315 0.000742644 0.000000146 0.000938072 0.001322260 -0.000000300 -0.000227950 -0.003306770 -0.002852959 -0.000224582 -0.003307000 0.002851139 0.004668152 0.009767594 0.000007152 0.074597335 0.015251017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -401.600834998712 -401.600883845104 -0.000048846392 -401.600881744504 0.000002100600 -401.600884582190 -0.000002837686 -401.600884657483 -0.000000075293 -401.600884736040 -0.000000078556 -401.600884736477 -0.000000000438 -401.600884736534 -0.000000000057 -401.600884736538 -0.000000000003 -401.600884736538 -0.000000000001 -401.600884737 10 3.996389429170e+02 -1.771758473461e+03 5.524448629793e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18333180. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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 -18.741465 -14.048774 -9.969606 -9.955276 -9.931272 -9.920218 -9.914005 -9.900383 -9.899422 -0.931314 -0.903312 -0.732725 -0.713658 -0.651859 -0.638718 -0.551389 -0.541629 -0.505241 -0.445428 -0.416327 -0.405541 -0.381579 -0.380965 -0.378153 -0.366475 -0.353231 -0.351867 -0.336708 -0.319318 -0.311817 -0.223028 -0.196419 -0.194102 -0.080623 0.010756 0.055546 0.058033 0.082484 0.095599 0.117148 0.123311 0.132158 0.140745 0.149712 0.153920 0.157627 0.178815 0.186840 0.197988 0.221674 0.231600 0.233268 0.248921 0.252175 0.285287 0.295380 0.296682 0.313505 0.338553 0.346922 0.362306 0.381129 0.383098 0.405516 0.416425 0.426954 0.437797 0.456828 0.472621 0.472744 0.504768 0.538020 0.573143 0.604661 0.645211 0.696646 0.699916 0.733334 0.742548 0.791597 0.834252 0.851595 0.883233 0.897570 0.948888 0.969809 0.987532 1.043624 1.060392 1.063639 1.073721 1.084819 1.121118 1.168804 1.249869 1.296336 1.317325 1.412744 1.683734 22.321152 22.454640 22.550996 22.612977 22.629888 22.655616 22.750071 31.483073 41.542758 29.118266 22.044614 15.955928 15.957495 15.953863 15.956213 15.956102 15.956365 15.954671 2.465781 2.010385 1.613061 1.608714 1.416331 1.631904 1.689405 1.451824 1.491663 1.439598 1.279879 0.995307 1.319547 1.410047 0.953754 1.321005 1.787193 1.191665 1.628846 1.474466 1.635586 1.377676 1.505799 2.266517 1.856678 1.664445 1.763259 1.239898 1.094075 1.215858 1.160348 0.989007 1.017728 1.345126 1.028432 1.290476 0.837342 1.240294 1.186947 1.380746 1.463046 1.452531 1.389608 1.305028 1.163475 1.797165 1.423378 1.442854 1.804313 1.327135 2.053182 2.415620 2.384037 1.893753 1.433415 2.044094 1.628722 1.455178 2.141042 1.573632 2.813325 3.065720 2.913350 2.018606 2.585525 2.541822 2.469382 2.490067 2.682967 2.519112 2.483194 2.853148 2.944175 2.817428 3.030282 2.961423 2.960553 2.902620 2.523052 2.569822 2.534038 2.866791 2.616459 2.672414 2.659929 2.581890 2.635114 2.755201 3.860997 5.072006 57.412337 57.414986 57.404113 57.392053 57.389566 57.389877 57.385217 80.074039 105.844799 3.996389429170D+02 PT376.500S 2018-03-16T23:33:10.000+01:00 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 -0.218810 -0.429355 0.314384 0.388617 0.135821 -0.553317 -0.824465 -0.810873 -0.209569 0.271943 0.324362 0.234752 0.234742 0.233614 0.250987 0.240735 0.240731 0.175701 0.00000 -9.92022 -9.91400 -9.90038 -9.89942 -0.93131 -0.90331 -0.73272 -0.71366 -0.65186 -0.63872 -0.55139 -0.54163 -0.50524 -0.44543 -0.41633 -0.40554 -0.38158 -0.38097 -0.37815 -0.36648 -0.35323 -0.35187 -0.33671 -0.31932 -0.31182 -0.22303 -0.19642 -0.19410 -0.08062 0.01076 0.05555 0.05803 0.08248 0.09560 0.11715 0.12331 0.13216 0.14074 0.14971 0.15392 0.15763 0.17882 0.18684 0.19799 0.22167 0.23160 0.23327 0.24892 0.25217 0.28529 0.29538 0.29668 0.31350 0.33855 0.34692 0.36231 0.38113 0.38310 0.40552 0.41642 0.42695 0.43780 0.45683 0.47262 0.47274 0.50477 0.53802 0.57314 0.60466 0.64521 0.69665 0.69992 0.73333 0.74255 0.79160 0.83425 0.85159 0.88323 0.89757 0.94889 0.96981 0.98753 1.04362 1.06039 1.06364 1.07372 1.08482 1.12112 1.16880 1.24987 1.29634 1.31733 1.41274 1.68373 22.32115 22.45464 22.55100 22.61298 22.62989 22.65562 22.75007 31.48307 41.54276 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 -18.74147 -14.04877 -9.96961 -9.95528 -9.93127 -9.92022 -9.91400 -9.90038 -9.89942 -0.93131 -0.90331 -0.73272 -0.71366 -0.65186 -0.63872 -0.55139 -0.54163 -0.50524 -0.44543 -0.41633 -0.40554 -0.38158 -0.38097 -0.37815 -0.36648 -0.35323 -0.35187 -0.33671 -0.31932 -0.31182 -0.22303 -0.19642 -0.19410 -0.08062 0.01076 0.05555 0.05803 0.08248 0.09560 0.11715 0.12331 0.13216 0.14074 0.14971 0.15392 0.15763 0.17882 0.18684 0.19799 0.22167 0.23160 0.23327 0.24892 0.25217 0.28529 0.29538 0.29668 0.31350 0.33855 0.34692 0.36231 0.38113 0.38310 0.40552 0.41642 0.42695 0.43780 0.45683 0.47262 0.47274 0.50477 0.53802 0.57314 0.60466 0.64521 0.69665 0.69992 0.73333 0.74255 0.79160 0.83425 0.85159 0.88323 0.89757 0.94889 0.96981 0.98753 1.04362 1.06039 1.06364 1.07372 1.08482 1.12112 1.16880 1.24987 1.29634 1.31733 1.41274 1.68373 22.32115 22.45464 22.55100 22.61298 22.62989 22.65562 22.75007 31.48307 41.54276 0.58057 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10853 0.05244 0.00523 -0.01918 0.01564 -0.02853 0.03457 -0.01180 -0.00225 0.02395 -0.00604 0.00000 0.02365 0.00169 0.00000 0.00001 0.04416 0.00000 -0.02429 0.01525 0.00000 0.00000 0.00000 -0.00292 0.00000 0.00000 -0.00001 0.01567 0.00627 0.00702 -0.00618 0.00850 0.00972 0.02868 0.01051 0.00364 0.00000 0.02824 0.00003 -0.00918 0.01156 -0.01064 -0.00001 -0.01172 0.00001 -0.01700 0.00008 0.01759 0.02276 0.00000 -0.00526 0.00038 0.00142 -0.01085 -0.00001 -0.01387 0.00882 -0.00001 0.03048 0.00001 -0.00353 -0.02787 0.00809 0.00000 -0.00356 -0.00324 -0.00140 0.00457 0.00000 -0.00016 0.00327 0.00441 0.00249 -0.00314 0.00208 -0.00432 0.00056 -0.00075 0.00000 -0.00343 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-2.12336 -1.07535 -0.11063 -0.00002 0.21313 -0.00007 0.52708 -0.50240 -0.28824 -2.30916 -1.66774 0.32153 -0.09768 0.36455 -1.70524 -0.09104 0.03652 -0.01700 0.01712 -0.03473 0.07929 -0.05222 0.06716 -0.13424 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 1.13256 0.85917 0.97518 0.87034 1.31348 1.06799 0.97496 0.45195 0.24029 0.37602 1.15916 0.83111 0.83167 0.73366 0.98358 1.01143 1.12300 0.12554 0.18992 0.44024 1.17439 0.81407 0.75656 0.37297 0.90378 0.90080 0.77333 -0.10086 -0.11588 0.22562 1.17442 0.81420 0.76523 0.29636 0.84061 0.90568 0.80230 -0.13851 -0.03701 0.20142 1.17430 0.81406 0.75537 0.34079 0.87413 0.85497 0.87828 -0.03902 -0.05089 0.23653 1.17432 0.81416 0.74418 0.55502 0.91251 0.90076 0.82657 0.16656 0.14917 0.28707 1.17417 0.81435 0.72180 0.72736 0.92614 0.88190 0.92907 0.23397 0.18176 0.22018 1.17416 0.81437 0.72201 0.71873 0.88774 0.92422 0.93173 0.17807 0.22761 0.21578 1.17455 0.81401 0.78549 0.45523 0.94270 0.88171 0.69004 0.16400 0.10433 0.19223 0.51425 0.22558 0.48417 0.18437 0.50756 0.25763 0.50756 0.25763 0.51032 0.25677 0.50854 0.24188 0.50623 0.25356 0.50623 0.25356 0.51370 0.31141 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 -0.261943 -0.429316 0.295219 0.375300 0.161474 -0.530327 -0.810718 -0.794447 -0.204298 0.260174 0.331464 0.234813 0.234805 0.232915 0.249579 0.240211 0.240209 0.174886 0.00000 -1.42540604e+00 6.66018594e-01 3.61042210e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6230 1.6929 0.0009 3.9990 -54.7045 -50.9511 -55.6429 10.8779 0.0013 -0.0006 -0.9383 2.8151 -1.8768 10.8779 0.0013 -0.0006 -25.6534 1.8288 -0.0234 -17.2698 20.0337 0.0028 5.5383 -4.3300 -0.0016 -0.0061 -1016.9083 -656.1346 -70.4982 35.8449 0.0777 0.2516 -0.0498 0.0774 -0.0505 -308.6623 -180.6205 -123.5852 -0.0275 0.0300 -2.6390 0 -401.6008847 3.858E-9 8.299E-5 -0.6976012,2.0929283,-1.395327,8.0874543,0.0009398,-0.000446 C01 [X(C7H9N1O1)] -1.425406 0.6660186 0.000361 @ -0.000086501 0.000165602 0.000001382 -0.000177460 0.000004472 0.000010261 -0.000031945 -0.000029261 -0.000006823 0.000013203 -0.000070353 -0.000014382 0.000086117 0.000319698 -0.000001236 0.000006266 -0.000064948 0.000013300 -0.000013916 -0.000133301 -0.000000915 0.000088541 0.000062794 -0.000001951 0.000132587 -0.000347082 -0.000005620 -0.000026681 0.000005777 0.000001537 0.000059943 -0.000020154 0.000002039 0.000021741 0.000025516 0.000019406 0.000022449 0.000026174 -0.000019564 0.000004678 0.000038198 0.000000046 -0.000038305 -0.000002533 0.000000049 -0.000029234 -0.000017656 -0.000013335 -0.000028070 -0.000016583 0.000013173 -0.000003415 0.000053642 0.000002633 114.081 AuxInfo=1/0/N:7,8,6,9,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NC3C3C3C3CCC3HHHHHHHHH/rB:;;s2;s2s3;s3s4;s3;s4;s1s5;s6;s2;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000270465 EM64L-G09RevD.01 16-Mar-2018 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:7,8,6,9,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NC3C3C3C3CCC3HHHHHHHHH/rB:;;s2;s2s3;s3s4;s3;s4;s1s5;s6;s2;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7211.inp" -scrdir="/scratch/" chk=000270465-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 000270465 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| 0.000367 0.000089 0.005969 0.001504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.310990e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 418.0737819523 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:7,8,6,9,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NC3C3C3C3CCC3HHHHHHHHH/rB:;;s2;s2s3;s3s4;s3;s4;s1s5;s6;s2;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.864709 0.000000 3.759346 2.279715 0.000000 4.222338 1.381609 2.312537 0.000000 2.398468 1.404762 1.423588 2.287587 0.000000 4.641899 2.249745 1.428703 1.416795 2.285238 0.000000 4.569915 3.747788 1.509083 3.777799 2.621966 2.626641 0.000000 5.336920 2.530928 3.787643 1.501814 3.721821 2.648630 5.208496 0.000000 1.276585 2.472634 2.621481 3.647319 1.444210 3.713125 3.298737 4.986621 0.000000 5.720076 3.299050 2.251552 2.228580 3.342170 1.089586 2.994471 3.024162 4.744668 0.000000 2.604534 1.021629 3.250852 2.165150 2.127323 3.247215 4.670589 2.857690 2.699370 4.267475 0.000000 4.587287 4.196914 2.177758 4.389809 2.979402 3.352158 1.105843 5.829577 3.347885 3.755838 5.037935 0.000000 4.587049 4.196868 2.177757 4.389898 2.979284 3.352249 1.105841 5.829718 3.347641 3.755993 5.037856 1.780740 0.000000 5.617406 4.417780 2.159704 4.112082 3.503983 2.754221 1.102976 5.397183 4.358451 2.693420 5.406296 1.781727 1.781727 0.000000 6.284568 3.424434 4.153061 2.146138 4.426256 2.797118 5.418844 1.101579 5.791594 2.750348 3.901908 6.094193 6.094416 5.381923 0.000000 5.479905 2.880789 4.384236 2.171894 4.144966 3.366109 5.819577 1.106709 5.284302 3.782309 2.966502 6.526831 6.278737 6.065882 1.782979 0.000000 5.479795 2.880755 4.384240 2.171899 4.144919 3.366197 5.819575 1.106709 5.284219 3.782451 2.966435 6.278579 6.526899 6.065965 1.782980 1.784887 0.000000 2.082785 3.444088 2.879508 4.457500 2.170999 4.205604 3.006961 5.884730 1.114794 5.128465 3.793996 2.863036 2.862676 4.109789 6.589916 6.237071 6.237009 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:7,8,6,9,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NC3C3C3C3CCC3HHHHHHHHH/rB:;;s2;s2s3;s3s4;s3;s4;s1s5;s6;s2;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 2.1667201 1.3929639 0.8570861 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= 2538 LenP2D= 9305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.65D-03 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 -401.408588866312 -401.365856124929 0.042732741382 -401.513590018872 -0.147733893943 -401.516790945746 -0.003200926874 -401.593248624605 -0.076457678859 -401.599961663748 -0.006713039143 -401.600729783457 -0.000768119709 -401.600815460095 -0.000085676638 -401.600820249112 -0.000004789017 -401.600887629717 -0.000067380605 -401.600887212054 0.000000417663 -401.600887776323 -0.000000564269 -401.600887791587 -0.000000015264 -401.600887807040 -0.000000015453 -401.600887809679 -0.000000002638 -401.600887809749 -0.000000000070 -401.600887809756 -0.000000000007 -401.600887809754 0.000000000002 -401.600887810 18 3.996389430495e+02 -1.771758453338e+03 5.524448405267e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18333360. IVT= 55054 IEndB= 55054 NGot= 939524096 MDV= 922143602 LenX= 922143602 LenY= 922131497 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18328793. 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= 3.47D+02 1.62D+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= 1.05D+02 2.73D+00. 54 vectors produced by pass 2 Test12= 4.34D-15 1.75D-09 XBig12= 3.27D-01 9.00D-02. 54 vectors produced by pass 3 Test12= 4.34D-15 1.75D-09 XBig12= 1.29D-04 1.59D-03. 34 vectors produced by pass 4 Test12= 4.34D-15 1.75D-09 XBig12= 2.44D-08 2.25D-05. 4 vectors produced by pass 5 Test12= 4.34D-15 1.75D-09 XBig12= 2.70D-12 2.09D-07. 1 vectors produced by pass 6 Test12= 4.34D-15 1.75D-09 XBig12= 4.19D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 255 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.920 -7.118 99.402 0.001 0.000 45.590 242.610 -52.497 213.033 0.001 0.000 68.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT397S 2018-03-16T23:34:55.000+01:00 -18.74147 -14.04877 -9.96961 -9.95527 -9.93128 -9.92022 -9.91400 -9.90038 -9.89942 -0.93132 -0.90331 -0.73272 -0.71366 -0.65186 -0.63872 -0.55139 -0.54163 -0.50524 -0.44543 -0.41633 -0.40554 -0.38158 -0.38096 -0.37815 -0.36647 -0.35323 -0.35187 -0.33671 -0.31932 -0.31182 -0.22303 -0.19643 -0.19410 -0.08063 0.01076 0.05554 0.05804 0.08248 0.09560 0.11715 0.12332 0.13216 0.14075 0.14971 0.15392 0.15762 0.17881 0.18684 0.19800 0.22170 0.23160 0.23327 0.24893 0.25216 0.28529 0.29536 0.29668 0.31351 0.33862 0.34689 0.36231 0.38113 0.38316 0.40556 0.41643 0.42700 0.43778 0.45682 0.47256 0.47273 0.50477 0.53802 0.57314 0.60465 0.64520 0.69661 0.69991 0.73333 0.74258 0.79158 0.83427 0.85159 0.88323 0.89757 0.94888 0.96981 0.98752 1.04362 1.06039 1.06363 1.07373 1.08482 1.12110 1.16880 1.24988 1.29633 1.31734 1.41272 1.68371 22.32115 22.45464 22.55099 22.61298 22.62988 22.65561 22.75007 31.48307 41.54275 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 -0.261945 -0.429303 0.295246 0.375391 0.161261 -0.530317 -0.810658 -0.794475 -0.204214 0.260128 0.331467 0.234801 0.234794 0.232902 0.249591 0.240214 0.240212 0.174904 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 -0.261945 -0.097836 0.295246 0.375391 0.161261 -0.270188 -0.108160 -0.064458 -0.029310 0.00000 -1.32355859e+00 8.50453803e-01 1.47166390e-05 1.19919950e+02 -7.11821659e+00 9.94019650e+01 7.22204056e-04 -2.23003762e-04 4.55897407e+01 -77.9021 -5.4647 -0.0011 -0.0007 -0.0004 4.0187 9.5076 68.0661 139.2853 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 -77.7509 68.0091 139.2836 148.6299 197.2950 235.0690 243.9494 360.9635 383.3143 531.1550 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