Gaussian 09 GINC-KIMIK2029 CBGUSER 000226288 EM64L-G09RevD.01 12-Jan-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:9,8,5,6,4,3,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NC3C3C3C3C3CCHHHHHHHHH/rB:;s2;;s3s4;s4;s1s2s6;s3;s4;s5;s2;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19265.inp" -scrdir="/scratch/" chk=000226288.chk nprocshared=4 mem=7500MB #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 000226288 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 4 4 4 5 6 6 8 8 8 9 9 9 7 3 7 11 5 8 5 6 9 10 7 12 13 14 15 16 17 18 1.2285 1.3789 1.3841 1.0162 1.3426 1.4951 1.45 1.3429 1.4976 1.0853 1.4911 1.0841 1.095 1.0952 1.0952 1.0953 1.0954 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 A29 A30 3 3 7 2 2 5 5 5 6 3 3 4 4 4 7 1 1 2 3 3 3 13 13 14 4 4 4 16 16 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 11 11 5 8 8 6 9 9 4 10 10 7 12 12 2 6 6 13 14 15 14 15 15 16 17 18 17 18 18 123.9418 117.6768 118.3814 119.7656 116.6501 123.5844 120.2343 117.0388 122.7269 120.4393 121.1426 118.4181 119.9782 122.424 117.5978 124.071 120.2882 115.6408 110.4641 110.4636 111.9032 108.4475 107.7204 107.714 110.6019 111.8684 110.5995 107.5711 108.488 107.5721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 3 3 11 11 2 2 8 8 2 2 2 5 5 5 6 6 9 9 5 5 9 9 5 5 5 6 6 6 4 4 12 12 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 3 3 3 3 7 7 7 7 5 5 5 5 8 8 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 5 8 5 8 1 6 1 6 4 10 4 10 13 14 15 13 14 15 3 10 3 10 7 12 7 12 16 17 18 16 17 18 1 2 1 2 -0.0261 179.9643 -179.9862 0.0042 -179.9243 0.0308 0.0356 179.9907 -0.0001 179.9935 -179.9898 0.0038 59.9997 -59.9839 -179.9879 -120.0103 120.0061 0.0021 0.0192 -179.9746 -179.9845 0.0217 -0.0131 179.9969 179.9908 0.0008 -60.1027 -179.9968 60.1096 119.8935 -0.0006 -119.8942 179.9464 -0.0106 -0.0631 179.9799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 2557 LenP2D= 9401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.63D-03 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 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00798 0.00831 0.01274 0.01463 0.01661 0.01739 0.01856 0.01938 0.02033 0.02295 0.02471 0.07145 0.07225 0.07304 0.07315 0.11711 0.16000 0.16000 0.16000 0.16000 0.16000 0.16021 0.16116 0.16197 0.20591 0.23548 0.23613 0.23746 0.25090 0.25219 0.32090 0.32846 0.33803 0.34198 0.34211 0.34214 0.34232 0.34308 0.34395 0.35370 0.35530 0.36048 0.43172 0.44985 0.46454 0.54110 0.56918 0.92115 RFO step: Lambda=-1.19055043D-05. 1 2 3 0.00182649 0.00000341 0.00000000 0.00000292 0.00000054 0.00000054 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 2.40803 2.62560 2.70467 1.93845 2.62346 2.85535 2.73279 2.62883 2.86454 2.06642 2.75158 2.06778 2.09165 2.09165 2.08124 2.09148 2.08326 2.09148 2.19182 2.09322 1.99814 2.06898 2.03801 2.17619 2.08472 2.07640 2.12206 2.09906 2.08197 2.10215 2.13930 2.12572 2.01817 2.08554 2.21516 1.98249 1.94278 1.94279 1.92888 1.87835 1.88433 1.88433 1.93487 1.94903 1.93486 1.88783 1.86653 1.88783 -0.00015 3.14145 3.14152 -0.00007 3.14109 0.00040 -0.00058 -3.14127 -0.00012 3.14159 3.14146 -0.00001 1.04780 -1.04777 -3.14158 -2.09378 2.09383 0.00001 0.00011 3.14157 -3.14145 0.00002 0.00018 -3.14152 -3.14145 0.00003 -1.03510 -3.14157 1.03517 2.10653 0.00007 -2.10639 -3.14101 -0.00040 0.00068 3.14129 -0.00179 -0.00132 0.00088 -0.00016 -0.00010 -0.00002 -0.00038 0.00010 -0.00004 -0.00013 0.00032 -0.00026 -0.00012 -0.00012 -0.00017 -0.00015 -0.00004 -0.00015 0.00003 0.00026 -0.00028 0.00027 0.00036 -0.00063 0.00025 0.00008 -0.00033 -0.00005 0.00002 0.00004 -0.00037 -0.00021 0.00058 0.00008 0.00005 -0.00013 0.00000 -0.00001 0.00009 0.00000 -0.00004 -0.00004 0.00002 0.00003 0.00003 -0.00006 0.00003 -0.00006 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00002 0.00066 -0.00184 0.00242 -0.00006 0.00091 -0.00043 -0.00200 0.00078 -0.00017 -0.00005 -0.00218 -0.00017 -0.00028 -0.00028 -0.00009 -0.00012 -0.00041 -0.00012 -0.00012 0.00195 -0.00183 -0.00032 0.00104 -0.00072 0.00048 0.00115 -0.00163 0.00020 -0.00109 0.00089 -0.00033 -0.00174 0.00206 -0.00212 0.00204 0.00008 -0.00030 -0.00030 0.00034 0.00005 0.00011 0.00011 0.00020 -0.00040 0.00020 0.00020 -0.00040 0.00020 -0.00001 -0.00002 -0.00002 -0.00003 -0.00017 0.00006 -0.00016 0.00007 -0.00004 0.00000 -0.00003 0.00001 -0.00016 0.00018 0.00001 -0.00018 0.00017 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00004 0.00003 0.00003 0.00002 0.00012 0.00000 -0.00012 0.00012 0.00000 -0.00011 0.00018 -0.00008 0.00018 -0.00007 -0.00225 -0.00193 0.00104 -0.00026 -0.00051 0.00030 0.00002 0.00013 0.00002 -0.00030 0.00195 -0.00057 -0.00009 -0.00009 -0.00041 -0.00031 0.00020 -0.00030 0.00032 0.00088 -0.00119 0.00088 0.00118 -0.00206 0.00097 -0.00021 -0.00075 -0.00068 0.00063 0.00006 -0.00100 -0.00101 0.00201 0.00107 -0.00059 -0.00047 0.00025 0.00024 0.00017 -0.00007 -0.00031 -0.00031 0.00007 0.00027 0.00012 -0.00055 0.00062 -0.00054 0.00052 0.00052 0.00031 0.00030 0.00186 -0.00138 0.00206 -0.00118 0.00042 -0.00002 0.00043 -0.00002 0.00010 -0.00014 -0.00002 0.00009 -0.00015 -0.00002 -0.00038 0.00007 -0.00048 -0.00003 -0.00059 -0.00028 -0.00049 -0.00018 -0.00042 0.00005 0.00047 -0.00053 -0.00006 0.00037 -0.00214 0.00139 -0.00243 0.00110 -0.00158 -0.00378 0.00346 -0.00032 0.00040 -0.00013 -0.00197 0.00091 -0.00015 -0.00035 -0.00023 -0.00074 -0.00037 -0.00037 -0.00050 -0.00043 -0.00020 -0.00042 0.00020 0.00283 -0.00302 0.00056 0.00222 -0.00278 0.00144 0.00094 -0.00239 -0.00048 -0.00047 0.00095 -0.00133 -0.00274 0.00407 -0.00106 0.00145 -0.00039 -0.00005 -0.00006 0.00051 -0.00002 -0.00020 -0.00020 0.00027 -0.00013 0.00032 -0.00035 0.00022 -0.00034 0.00052 0.00050 0.00029 0.00027 0.00169 -0.00132 0.00190 -0.00110 0.00038 -0.00003 0.00040 -0.00001 -0.00006 0.00004 -0.00001 -0.00008 0.00002 -0.00003 -0.00035 0.00006 -0.00045 -0.00003 -0.00056 -0.00026 -0.00046 -0.00016 -0.00031 0.00004 0.00035 -0.00040 -0.00005 0.00025 -0.00197 0.00131 -0.00225 0.00102 2.40644 2.62183 2.70813 1.93813 2.62386 2.85522 2.73082 2.62973 2.86439 2.06607 2.75135 2.06704 2.09128 2.09128 2.08074 2.09106 2.08305 2.09106 2.19202 2.09605 1.99511 2.06955 2.04023 2.17341 2.08616 2.07735 2.11968 2.09857 2.08150 2.10311 2.13797 2.12298 2.02223 2.08448 2.21661 1.98209 1.94273 1.94273 1.92939 1.87832 1.88413 1.88413 1.93515 1.94890 1.93518 1.88748 1.86675 1.88748 0.00037 -3.14124 -3.14137 0.00020 -3.14041 -0.00092 0.00133 3.14081 0.00026 3.14157 -3.14132 -0.00001 1.04774 -1.04773 3.14159 -2.09387 2.09384 -0.00002 -0.00024 -3.14155 3.14129 -0.00001 -0.00038 3.14141 3.14127 -0.00012 -1.03541 -3.14152 1.03552 2.10612 0.00001 -2.10613 3.14020 0.00091 -0.00157 -3.14087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001790 0.000303 0.006763 0.001827 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.084229e-05 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 4 4 4 5 6 6 8 8 8 9 9 9 7 3 7 11 5 8 5 6 9 10 7 12 13 14 15 16 17 18 1.2743 1.3894 1.4313 1.0258 1.3883 1.511 1.4461 1.3911 1.5159 1.0935 1.4561 1.0942 1.1069 1.1069 1.1013 1.1068 1.1024 1.1068 -DE/DX = -0.0018|-DE/DX = -0.0013|-DE/DX = 0.0009|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 A29 A30 3 3 7 2 2 5 5 5 6 3 3 4 4 4 7 1 1 2 3 3 3 13 13 14 4 4 4 16 16 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 11 11 5 8 8 6 9 9 4 10 10 7 12 12 2 6 6 13 14 15 14 15 15 16 17 18 17 18 18 125.5823 119.9329 114.4848 118.5441 116.7693 124.6866 119.4455 118.9692 121.5853 120.2672 119.2883 120.4445 122.5728 121.7947 115.6324 119.4925 126.9195 113.588 111.3129 111.3137 110.517 107.6214 107.9639 107.9642 110.8602 111.6712 110.8596 108.1647 106.9441 108.1645 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 7 11 11 3 3 11 11 2 2 8 8 2 2 2 5 5 5 6 6 9 9 5 5 9 9 5 5 5 6 6 6 4 4 12 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 3 3 3 3 7 7 7 7 5 5 5 5 8 8 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 5 8 5 8 1 6 1 6 4 10 4 10 13 14 15 13 14 15 3 10 3 10 7 12 7 12 16 17 18 16 17 18 1 2 1 -0.0085 -180.0082 -180.0042 -0.0039 -180.0289 0.0228 -0.033 180.0187 -0.007 180.0 -180.0073 -0.0003 60.0348 -60.0329 180.0005 -119.9649 119.9674 0.0008 0.006 -180.0011 180.0082 0.0011 0.0101 180.0041 180.0079 0.0019 -59.307 -179.9984 59.3108 120.6953 0.0038 -120.687 180.0332 -0.0231 0.0388 -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:9,8,5,6,4,3,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NC3C3C3C3C3CCHHHHHHHHH/rB:;s2;;s3s4;s4;s1s2s6;s3;s4;s5;s2;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 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2.568638 4.337476 3.839463 0.000000 4.981148 4.296548 3.830332 1.515851 2.551970 2.538103 3.893179 5.120559 0.000000 5.250072 3.379435 2.146710 2.211241 1.093501 3.441602 3.979601 2.798043 2.761153 0.000000 2.489927 1.025786 2.098818 3.806569 3.320096 3.330548 2.077902 2.622483 5.322117 4.229309 0.000000 2.695065 3.397427 3.923455 2.176360 3.459461 1.094223 2.167014 5.429853 2.785121 4.370835 4.219154 0.000000 4.975323 2.787690 2.173463 4.513049 3.293980 4.825574 4.161785 1.106855 5.787238 3.564769 2.684698 5.890405 0.000000 4.975467 2.787687 2.173470 4.513130 3.293999 4.825651 4.161714 1.106852 5.787367 3.564792 2.684724 5.890526 1.786617 0.000000 5.728404 3.395044 2.159288 4.128871 2.689294 4.883215 4.659122 1.101343 5.121570 2.462910 3.692300 5.968276 1.786063 1.786064 0.000000 5.648960 4.793209 4.167558 2.171991 2.854570 3.269140 4.536063 5.314219 1.106765 2.797765 5.800866 3.556501 6.128624 5.863770 5.176890 0.000000 5.005508 4.833269 4.634443 2.178834 3.482053 2.656426 4.111618 6.024017 1.102411 3.835610 5.835834 2.442940 6.648198 6.648333 6.131422 1.789128 0.000000 5.648771 4.793127 4.167492 2.171981 2.854585 3.269084 4.536085 5.314121 1.106762 2.797815 5.800738 3.556401 5.863510 6.128645 5.176815 1.778717 1.789122 0.000000 1.8622826 1.6948907 0.8974170 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= 2552 LenP2D= 9351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.80D-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 -401.357297222202 -401.422371001744 -0.065073779542 -401.483097116894 -0.060726115150 -401.157627559523 0.325469557371 -401.585382303656 -0.427754744133 -401.604086936215 -0.018704632559 -401.606040392844 -0.001953456629 -401.606142920882 -0.000102528038 -401.606152818859 -0.000009897976 -401.606154018996 -0.000001200137 -401.606269697377 -0.000115678381 -401.606269783709 -0.000000086332 -401.606269819060 -0.000000035351 -401.606269861809 -0.000000042749 -401.606269872669 -0.000000010860 -401.606269873250 -0.000000000580 -401.606269873289 -0.000000000040 -401.606269873288 0.000000000002 -401.606269873 18 4.002496726556e+02 -1.791864022960e+03 5.620670960724e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18335419. IVT= 54874 IEndB= 54874 NGot= 983040000 MDV= 965659686 LenX= 965659686 LenY= 965647581 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. 3.93680786e-01 1.96558114e+00 -4.17795047e-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 0.023717063 -0.061482789 -0.000009599 0.013671333 0.010327194 -0.000017136 0.025884516 0.004252795 0.000002169 -0.006031697 0.037196127 0.000003625 -0.035792685 0.009032370 0.000004431 0.027042775 -0.022845539 -0.000059416 -0.053731166 0.025003504 0.000074563 0.002562392 0.001465721 0.000065584 -0.006001161 -0.003145659 -0.000042137 0.001704372 0.005479386 -0.000003283 0.004919026 -0.007581402 0.000000537 -0.001344726 -0.006914307 0.000005064 0.006243375 -0.000707535 -0.005344909 0.006191560 -0.000703158 0.005272577 -0.002419410 0.002775270 -0.000002912 -0.001406119 0.005800642 0.004363892 -0.003811927 -0.003712203 -0.000002895 -0.001397521 0.005759584 -0.004310157 0.061482789 0.015738685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -401.617811667133 -401.617936865443 -0.000125198310 -401.617900113562 0.000036751880 -401.617945025213 -0.000044911650 -401.617946647887 -0.000001622674 -401.618048680758 -0.000102032871 -401.618048657527 0.000000023230 -401.618048792471 -0.000000134944 -401.618048831692 -0.000000039222 -401.618048847849 -0.000000016157 -401.618048849186 -0.000000001337 -401.618048849267 -0.000000000081 -401.618048849270 -0.000000000003 -401.618048849 13 3.996262752683e+02 -1.778069368626e+03 5.555538841657e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18334295. IVT= 54874 IEndB= 54874 NGot= 983040000 MDV= 965659686 LenX= 965659686 LenY= 965647581 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. (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 -18.716530 -14.048464 -9.992426 -9.972685 -9.935208 -9.920540 -9.909316 -9.902491 -9.901465 -0.934668 -0.870056 -0.754538 -0.717749 -0.654711 -0.643710 -0.567646 -0.552453 -0.495230 -0.459838 -0.411152 -0.406949 -0.400331 -0.381782 -0.375369 -0.361898 -0.360919 -0.352055 -0.323985 -0.320109 -0.283679 -0.256212 -0.193203 -0.186136 -0.066416 -0.023936 0.051937 0.079461 0.079822 0.097735 0.103991 0.125161 0.136557 0.141647 0.154896 0.155703 0.166494 0.172465 0.176404 0.215983 0.229358 0.230320 0.238362 0.248314 0.262362 0.276291 0.279360 0.288359 0.330438 0.341613 0.349866 0.361974 0.364489 0.380618 0.396604 0.407722 0.422461 0.424635 0.464028 0.466661 0.475895 0.490880 0.564961 0.605412 0.609930 0.630031 0.656223 0.701785 0.775196 0.784114 0.800262 0.845143 0.872327 0.889320 0.904971 0.925898 0.970327 1.014008 1.037671 1.040639 1.062066 1.078509 1.097336 1.114037 1.210775 1.269206 1.282519 1.338804 1.379192 1.721028 22.304933 22.480421 22.520776 22.609379 22.620026 22.676800 22.736514 31.464307 41.586181 29.117970 22.044215 15.957733 15.957299 15.957018 15.955754 15.953945 15.953734 15.955964 2.310700 2.181461 1.579741 1.634104 1.422654 1.573563 1.645106 1.597921 1.363956 1.342716 0.993252 1.371591 1.373680 0.946181 1.089283 1.571118 1.236810 1.375721 1.946580 1.491453 1.492742 1.305710 2.379872 1.733592 1.620946 1.769191 1.186794 1.929767 1.028253 1.192289 1.065460 1.269905 1.306789 1.267189 1.150383 0.939405 1.339715 0.930923 1.554464 1.078639 1.461370 1.435715 1.668624 1.363839 1.775416 1.469119 1.275883 1.791793 1.570585 1.694715 1.906340 2.043561 1.390741 1.893850 1.459702 1.968565 1.451914 2.401735 1.502704 2.868852 2.522763 2.427241 3.308624 2.085548 3.218084 1.872370 2.164610 2.334226 2.458107 2.674271 2.678069 2.815019 3.042306 2.913431 2.790769 2.763362 3.052543 3.019165 2.526838 2.848983 2.528260 2.707068 2.669991 2.795879 2.541493 2.622469 2.568714 3.047852 3.475799 5.214969 57.409572 57.409865 57.404944 57.390023 57.388841 57.398459 57.385357 80.074502 105.843054 3.996262752683D+02 PT282.100S 2018-01-12T03:39:12.000+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 -0.245759 -0.347974 0.393890 0.478217 -0.475148 -0.502467 0.044570 -0.803806 -0.810281 0.241829 0.326240 0.263577 0.241924 0.241871 0.252973 0.233960 0.232453 0.233933 0.00000 -9.92054 -9.90932 -9.90249 -9.90146 -0.93467 -0.87006 -0.75454 -0.71775 -0.65471 -0.64371 -0.56765 -0.55245 -0.49523 -0.45984 -0.41115 -0.40695 -0.40033 -0.38178 -0.37537 -0.36190 -0.36092 -0.35206 -0.32399 -0.32011 -0.28368 -0.25621 -0.19320 -0.18614 -0.06642 -0.02394 0.05194 0.07946 0.07982 0.09773 0.10399 0.12516 0.13656 0.14165 0.15490 0.15570 0.16649 0.17247 0.17640 0.21598 0.22936 0.23032 0.23836 0.24831 0.26236 0.27629 0.27936 0.28836 0.33044 0.34161 0.34987 0.36197 0.36449 0.38062 0.39660 0.40772 0.42246 0.42463 0.46403 0.46666 0.47589 0.49088 0.56496 0.60541 0.60993 0.63003 0.65622 0.70179 0.77520 0.78411 0.80026 0.84514 0.87233 0.88932 0.90497 0.92590 0.97033 1.01401 1.03767 1.04064 1.06207 1.07851 1.09734 1.11404 1.21077 1.26921 1.28252 1.33880 1.37919 1.72103 22.30493 22.48042 22.52078 22.60938 22.62003 22.67680 22.73651 31.46431 41.58618 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 -18.71653 -14.04846 -9.99243 -9.97269 -9.93521 -9.92054 -9.90932 -9.90249 -9.90146 -0.93467 -0.87006 -0.75454 -0.71775 -0.65471 -0.64371 -0.56765 -0.55245 -0.49523 -0.45984 -0.41115 -0.40695 -0.40033 -0.38178 -0.37537 -0.36190 -0.36092 -0.35206 -0.32399 -0.32011 -0.28368 -0.25621 -0.19320 -0.18614 -0.06642 -0.02394 0.05194 0.07946 0.07982 0.09773 0.10399 0.12516 0.13656 0.14165 0.15490 0.15570 0.16649 0.17247 0.17640 0.21598 0.22936 0.23032 0.23836 0.24831 0.26236 0.27629 0.27936 0.28836 0.33044 0.34161 0.34987 0.36197 0.36449 0.38062 0.39660 0.40772 0.42246 0.42463 0.46403 0.46666 0.47589 0.49088 0.56496 0.60541 0.60993 0.63003 0.65622 0.70179 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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 1.13252 0.85920 0.97113 0.86114 1.29110 1.03137 1.05338 0.44259 0.24147 0.39938 1.15922 0.83104 0.83442 0.74137 0.99546 0.98446 1.12565 0.21436 0.04227 0.45610 1.17445 0.81411 0.77032 0.29520 0.95173 0.81839 0.77005 -0.04252 -0.11024 0.18415 1.17449 0.81405 0.76602 0.35324 0.90534 0.92616 0.72070 -0.15778 -0.17850 0.20969 1.17427 0.81411 0.74024 0.55968 0.89262 0.92910 0.83003 0.00132 0.23916 0.28101 1.17434 0.81407 0.74707 0.57416 0.90669 0.92410 0.80026 0.20221 0.05098 0.26090 1.17454 0.81408 0.79186 0.21890 0.88338 0.84714 0.76212 0.19432 0.05173 0.17822 1.17417 0.81434 0.72345 0.72267 0.88858 0.91974 0.93210 0.17044 0.22587 0.21847 1.17419 0.81432 0.72364 0.73632 0.87765 0.92964 0.92498 0.15970 0.23936 0.21903 0.51415 0.24868 0.48981 0.18319 0.51066 0.23912 0.50551 0.25205 0.50551 0.25205 0.50886 0.24227 0.50662 0.26024 0.51035 0.25609 0.50662 0.26024 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 -0.283285 -0.384359 0.374365 0.466579 -0.461538 -0.454775 0.083715 -0.789846 -0.798831 0.237172 0.326996 0.250222 0.242441 0.242441 0.248867 0.233135 0.233563 0.233136 0.00000 2.99568370e-01 2.10573042e+00 4.36291832e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7614 5.3522 0.0011 5.4061 -41.4387 -63.7374 -55.6369 2.7931 0.0011 -0.0027 12.1657 -10.1331 -2.0326 2.7931 0.0011 -0.0027 11.5070 40.5780 -0.0081 -7.3293 -2.4685 -0.0030 2.5033 -5.1725 0.0093 -0.0028 -815.1651 -845.1033 -70.4320 -0.3243 -0.0087 26.2139 -0.0720 -0.0118 -0.0526 -256.7620 -156.6909 -137.3155 -0.0130 0.0032 -3.8452 0 -401.6180488 8.427E-9 6.129E-4 9.0448718,-7.533685,-1.5111868,2.0765707,0.0007903,-0.0020275 C01 [X(C7H9N1O1)] 0.2995684 2.1057304 0.0004363 @ -0.000428052 0.001737789 0.000047522 0.000663144 0.002245649 0.000032324 0.000114183 -0.001925503 0.000007206 0.000630358 0.000439608 0.000005552 -0.000157957 0.000277979 -0.000003859 -0.000612554 -0.000738816 0.000040010 0.000313240 -0.002347530 -0.000121805 -0.000187898 0.000369897 -0.000002206 0.000025305 0.000077796 -0.000004660 0.000027306 -0.000126188 0.000000789 -0.000257838 -0.000194747 -0.000001786 -0.000054601 0.000464016 0.000000690 -0.000069747 0.000038609 0.000087960 -0.000069586 0.000038219 -0.000086677 0.000101699 -0.000149558 -0.000000252 -0.000016988 -0.000136321 -0.000093258 -0.000000271 0.000062438 0.000000449 -0.000019742 -0.000133340 0.000091999 114.081 AuxInfo=1/0/N:9,8,5,6,4,3,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NC3C3C3C3C3CCHHHHHHHHH/rB:;s2;;s3s4;s4;s1s2s6;s3;s4;s5;s2;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000226288 EM64L-G09RevD.01 12-Jan-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:9,8,5,6,4,3,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NC3C3C3C3C3CCHHHHHHHHH/rB:;s2;;s3s4;s4;s1s2s6;s3;s4;s5;s2;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19611.inp" -scrdir="/scratch/" chk=000226288-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 000226288 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| 0.002349 0.000612 0.007885 0.002667 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.468215e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 421.2711539891 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:9,8,5,6,4,3,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NC3C3C3C3C3CCHHHHHHHHH/rB:;s2;;s3s4;s4;s1s2s6;s3;s4;s5;s2;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.338375 0.000000 3.637810 1.389410 0.000000 3.691116 2.781228 2.458135 0.000000 4.157039 2.387708 1.388276 1.446131 0.000000 2.443971 2.415881 2.829761 1.391116 2.450392 0.000000 1.274273 1.431251 2.508615 2.497270 2.886115 1.456071 0.000000 4.800194 2.470760 1.510986 3.882034 2.568638 4.337476 3.839463 0.000000 4.981149 4.296548 3.830332 1.515851 2.551970 2.538104 3.893178 5.120558 0.000000 5.250072 3.379435 2.146710 2.211240 1.093501 3.441602 3.979601 2.798043 2.761152 0.000000 2.489927 1.025786 2.098819 3.806569 3.320097 3.330548 2.077902 2.622483 5.322117 4.229309 0.000000 2.695065 3.397427 3.923455 2.176360 3.459462 1.094223 2.167014 5.429853 2.785121 4.370835 4.219154 0.000000 4.975323 2.787690 2.173463 4.513049 3.293980 4.825574 4.161784 1.106855 5.787238 3.564769 2.684698 5.890405 0.000000 4.975467 2.787688 2.173470 4.513129 3.293999 4.825651 4.161714 1.106852 5.787367 3.564793 2.684724 5.890526 1.786617 0.000000 5.728404 3.395045 2.159288 4.128871 2.689294 4.883215 4.659122 1.101342 5.121570 2.462910 3.692300 5.968276 1.786062 1.786064 0.000000 5.648960 4.793208 4.167558 2.171991 2.854570 3.269140 4.536062 5.314218 1.106765 2.797764 5.800866 3.556501 6.128624 5.863771 5.176891 0.000000 5.005507 4.833269 4.634443 2.178833 3.482053 2.656426 4.111618 6.024016 1.102412 3.835609 5.835834 2.442939 6.648197 6.648333 6.131422 1.789128 0.000000 5.648771 4.793126 4.167492 2.171981 2.854585 3.269084 4.536084 5.314120 1.106762 2.797814 5.800738 3.556401 5.863509 6.128645 5.176815 1.778716 1.789122 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:9,8,5,6,4,3,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:18O1NC3C3C3C3C3CCHHHHHHHHH/rB:;s2;;s3s4;s4;s1s2s6;s3;s4;s5;s2;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 1.8622821 1.6948910 0.8974170 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= 2552 LenP2D= 9351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.80D-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 -401.379687630798 -401.428085461170 -0.048397830372 -401.474716122635 -0.046630661465 -401.150954152730 0.323761969905 -401.602526425487 -0.451572272757 -401.613939784319 -0.011413358832 -401.617735897569 -0.003796113250 -401.617945580130 -0.000209682560 -401.617959379231 -0.000013799101 -401.617960904593 -0.000001525362 -401.618048440196 -0.000087535604 -401.618048252504 0.000000187693 -401.618048569267 -0.000000316763 -401.618048595168 -0.000000025901 -401.618048611475 -0.000000016307 -401.618048613157 -0.000000001682 -401.618048613198 -0.000000000041 -401.618048613210 -0.000000000012 -401.618048613199 0.000000000011 -401.618048613 19 3.996262751088e+02 -1.778069338474e+03 5.555538607633e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18334475. 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=18330211. 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= 2.90D+02 1.00D+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= 1.08D+02 1.72D+00. 54 vectors produced by pass 2 Test12= 4.34D-15 1.75D-09 XBig12= 4.44D-01 7.34D-02. 54 vectors produced by pass 3 Test12= 4.34D-15 1.75D-09 XBig12= 2.44D-04 2.17D-03. 33 vectors produced by pass 4 Test12= 4.34D-15 1.75D-09 XBig12= 1.50D-08 1.42D-05. 5 vectors produced by pass 5 Test12= 4.34D-15 1.75D-09 XBig12= 2.46D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 4.34D-15 1.75D-09 XBig12= 5.20D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.25D-15 Solved reduced A of dimension 256 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.357 -1.966 108.492 -0.001 -0.011 45.905 180.988 -12.744 244.607 0.002 -0.040 69.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT401S 2018-01-12T03:41:14.000+01:00 -18.71653 -14.04846 -9.99243 -9.97269 -9.93521 -9.92054 -9.90932 -9.90249 -9.90146 -0.93467 -0.87006 -0.75454 -0.71775 -0.65471 -0.64371 -0.56765 -0.55245 -0.49523 -0.45984 -0.41115 -0.40695 -0.40033 -0.38178 -0.37537 -0.36190 -0.36092 -0.35205 -0.32399 -0.32011 -0.28368 -0.25621 -0.19320 -0.18614 -0.06642 -0.02394 0.05194 0.07946 0.07982 0.09773 0.10399 0.12516 0.13656 0.14165 0.15490 0.15570 0.16649 0.17246 0.17640 0.21598 0.22936 0.23032 0.23836 0.24831 0.26236 0.27629 0.27934 0.28836 0.33044 0.34160 0.34987 0.36197 0.36449 0.38062 0.39660 0.40772 0.42246 0.42463 0.46403 0.46666 0.47589 0.49088 0.56496 0.60541 0.60993 0.63004 0.65622 0.70179 0.77520 0.78412 0.80026 0.84514 0.87233 0.88932 0.90497 0.92590 0.97032 1.01401 1.03767 1.04064 1.06207 1.07851 1.09734 1.11403 1.21077 1.26920 1.28252 1.33880 1.37919 1.72102 22.30493 22.48042 22.52078 22.60938 22.62003 22.67680 22.73651 31.46431 41.58618 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 -0.283283 -0.384335 0.374326 0.466573 -0.461507 -0.454764 0.083694 -0.789847 -0.798828 0.237175 0.326994 0.250221 0.242441 0.242440 0.248868 0.233136 0.233562 0.233136 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 -0.283283 -0.057341 0.374326 0.466573 -0.224333 -0.204543 0.083694 -0.056099 -0.098994 0.00000 -2.75508348e-01 -2.10899863e+00 4.36396107e-04 1.03356790e+02 -1.96606691e+00 1.08492227e+02 -7.35514283e-04 -1.13870587e-02 4.59048835e+01 -10.3832 0.0005 0.0006 0.0011 9.4195 15.6360 116.2942 122.6314 167.7386 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 116.2375 122.6019 167.7326 191.9357 215.3354 265.2017 308.4550 486.6899 500.7969 515.6029 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