Gaussian 09 GINC-KIMIK2079 CBGUSER 000253220 EM64L-G09RevD.01 15-Feb-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:9,6,7,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.2/rA:18ON2C3CC3C3C3C3CHHHHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s1;s4;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6105.inp" -scrdir="/scratch/" chk=000253220.chk nprocshared=4 mem=3GB #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 000253220 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 3 3 4 4 5 5 6 6 7 7 8 9 9 9 4 9 3 8 4 5 10 11 6 12 7 13 8 14 15 16 17 18 1.4497 1.439 1.3643 1.3575 1.5083 1.4062 1.1071 1.1071 1.3963 1.0916 1.3983 1.0898 1.4047 1.0862 1.096 1.094 1.094 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 2 2 4 1 1 1 3 3 10 3 3 6 5 5 7 6 6 8 2 2 7 1 1 1 16 16 17 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 8 4 5 5 3 10 11 10 11 11 6 12 12 7 13 13 8 14 14 7 15 15 16 17 18 17 18 18 112.9248 117.9027 114.8881 122.6416 122.4703 105.7513 109.3734 109.3699 111.2827 111.2783 109.6903 118.5603 119.6378 121.8019 119.5002 120.177 120.3229 118.5859 120.9099 120.5042 122.8093 115.8239 121.3668 110.7298 110.7345 102.3885 111.3342 110.6657 110.6635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 4 8 8 3 3 2 2 2 5 5 5 2 2 4 4 3 3 12 12 5 5 13 13 6 6 14 14 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 9 9 9 3 3 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 3 10 11 16 17 18 4 5 7 15 1 10 11 1 10 11 6 12 6 12 7 13 7 13 8 14 8 14 2 15 2 15 179.9832 60.0529 -60.0935 62.0274 -61.9731 -179.9726 -179.9944 0.0018 0.0043 -179.9975 -179.9615 -61.2917 61.3752 0.0422 118.7121 -118.6211 -0.0048 179.9924 179.9912 -0.0117 0.0017 -179.9987 -179.9954 0.0042 0.0039 -179.9937 -179.9957 0.0068 -0.0071 179.9947 179.9904 -0.0077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 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= 2526 LenP2D= 9220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.98D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00657 0.01034 0.01176 0.01441 0.02048 0.02061 0.02081 0.02092 0.02104 0.02125 0.02181 0.06352 0.07535 0.09897 0.10503 0.11159 0.13864 0.15910 0.16000 0.16000 0.16000 0.16000 0.16052 0.16334 0.21983 0.22371 0.23001 0.24600 0.24837 0.27146 0.32768 0.32908 0.33388 0.33926 0.33986 0.34136 0.34360 0.34783 0.34845 0.35240 0.38499 0.40827 0.42149 0.43617 0.44817 0.45859 0.51598 0.52555 RFO step: Lambda=-1.45840004D-05 EMin= 6.56648885D-03 1 2 3 0.00203615 0.00000477 0.00000000 0.00000311 0.00000101 0.00000101 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 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 2.76417 2.75973 2.58730 2.57624 2.86367 2.67421 2.10235 2.10233 2.67198 2.06440 2.67305 2.07078 2.67379 2.06927 2.07189 2.09995 2.09998 2.08150 1.95644 2.05554 2.00297 2.14605 2.13417 1.90351 1.93494 1.93458 1.90623 1.90610 1.87807 2.06777 2.07944 2.13598 2.08051 2.09931 2.10336 2.06401 2.11869 2.10049 2.15249 2.02029 2.11040 1.94805 1.94826 1.85424 1.89889 1.90676 1.90669 -3.13950 1.04418 -1.04038 1.06395 -1.06541 3.14085 -3.14080 0.00031 0.00004 -3.14144 -3.14077 -1.02370 1.02585 0.00130 2.11837 -2.11526 -0.00041 3.14112 3.14067 -0.00099 0.00015 3.14149 -3.14137 -0.00003 0.00017 3.14138 -3.14117 0.00004 -0.00027 3.14120 -3.14149 -0.00001 -0.00069 -0.00024 0.00022 0.00016 0.00065 -0.00045 0.00000 0.00000 -0.00042 -0.00015 -0.00055 -0.00019 -0.00067 -0.00024 0.00005 -0.00020 -0.00021 -0.00012 0.00001 -0.00010 0.00041 -0.00017 -0.00025 0.00059 -0.00023 -0.00022 0.00003 0.00003 -0.00020 0.00012 -0.00020 0.00009 0.00007 -0.00002 -0.00004 0.00015 0.00004 -0.00020 -0.00007 0.00023 -0.00017 -0.00030 -0.00029 0.00014 0.00002 0.00023 0.00023 0.00001 -0.00026 0.00028 -0.00021 0.00019 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00011 -0.00010 0.00000 0.00010 -0.00011 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 0.00020 0.00010 0.00004 0.00030 0.00004 -0.00006 -0.00006 0.00003 -0.00007 0.00000 -0.00001 -0.00005 -0.00001 0.00000 -0.00010 -0.00010 0.00003 0.00071 0.00026 0.00007 -0.00027 0.00019 0.00077 -0.00020 -0.00019 -0.00017 -0.00016 -0.00008 0.00004 0.00001 -0.00005 0.00012 -0.00003 -0.00008 -0.00006 0.00002 0.00004 -0.00010 0.00006 0.00004 -0.00003 -0.00003 0.00042 -0.00002 -0.00017 -0.00017 -0.00004 -0.00021 0.00013 -0.00002 0.00005 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00015 -0.00013 0.00000 0.00013 -0.00015 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00238 -0.00100 0.00028 0.00025 0.00141 -0.00105 0.00008 0.00009 -0.00103 -0.00029 -0.00125 -0.00051 -0.00137 -0.00066 0.00012 -0.00042 -0.00042 -0.00041 -0.00126 -0.00058 0.00138 -0.00003 -0.00136 0.00170 -0.00058 -0.00053 0.00121 0.00116 -0.00296 0.00032 -0.00107 0.00075 -0.00021 0.00012 0.00009 0.00057 0.00043 -0.00100 -0.00008 0.00121 -0.00113 -0.00202 -0.00197 0.00050 -0.00065 0.00219 0.00218 0.00126 -0.00097 0.00346 -0.00253 0.00117 -0.00069 -0.00022 0.00015 0.00011 -0.00004 0.00058 0.00167 -0.00054 0.00021 0.00129 -0.00091 -0.00028 -0.00033 0.00013 0.00007 0.00015 0.00005 0.00020 0.00010 0.00009 -0.00001 0.00019 0.00010 -0.00023 -0.00007 -0.00013 0.00003 -0.00203 -0.00079 0.00037 0.00029 0.00171 -0.00101 0.00003 0.00004 -0.00099 -0.00037 -0.00125 -0.00052 -0.00142 -0.00066 0.00013 -0.00052 -0.00053 -0.00037 -0.00055 -0.00032 0.00146 -0.00029 -0.00116 0.00247 -0.00078 -0.00072 0.00104 0.00099 -0.00303 0.00037 -0.00106 0.00070 -0.00009 0.00008 0.00001 0.00051 0.00045 -0.00097 -0.00018 0.00128 -0.00109 -0.00205 -0.00200 0.00092 -0.00068 0.00202 0.00201 0.00122 -0.00118 0.00359 -0.00255 0.00121 -0.00068 -0.00025 0.00015 0.00012 -0.00004 0.00060 0.00182 -0.00067 0.00020 0.00142 -0.00106 -0.00028 -0.00033 0.00015 0.00009 0.00015 0.00005 0.00021 0.00010 0.00009 -0.00001 0.00019 0.00010 -0.00023 -0.00007 -0.00014 0.00003 2.76213 2.75894 2.58767 2.57653 2.86538 2.67320 2.10238 2.10237 2.67098 2.06404 2.67180 2.07026 2.67237 2.06861 2.07201 2.09943 2.09945 2.08112 1.95589 2.05522 2.00443 2.14575 2.13300 1.90597 1.93415 1.93386 1.90727 1.90710 1.87503 2.06814 2.07838 2.13667 2.08042 2.09940 2.10337 2.06453 2.11914 2.09952 2.15231 2.02157 2.10931 1.94600 1.94626 1.85516 1.89822 1.90878 1.90870 -3.13829 1.04300 -1.03678 1.06140 -1.06420 3.14017 -3.14105 0.00046 0.00015 -3.14148 -3.14018 -1.02189 1.02518 0.00150 2.11979 -2.11633 -0.00069 3.14078 3.14081 -0.00090 0.00030 3.14154 -3.14116 0.00007 0.00025 3.14137 -3.14098 0.00014 -0.00050 3.14113 3.14156 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000685 0.000223 0.006351 0.002036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.668119e-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 3 3 4 4 5 5 6 6 7 7 8 9 9 9 4 9 3 8 4 5 10 11 6 12 7 13 8 14 15 16 17 18 1.4627 1.4604 1.3691 1.3633 1.5154 1.4151 1.1125 1.1125 1.4139 1.0924 1.4145 1.0958 1.4149 1.095 1.0964 1.1112 1.1113 1.1015 -DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 4 3 2 2 4 1 1 1 3 3 10 3 3 6 5 5 7 6 6 8 2 2 7 1 1 1 16 16 17 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 8 4 5 5 3 10 11 10 11 11 6 12 12 7 13 13 8 14 14 7 15 15 16 17 18 17 18 18 112.0958 117.7735 114.7618 122.9595 122.2787 109.0628 110.8636 110.8433 109.2186 109.2116 107.6053 118.4745 119.1431 122.3824 119.2045 120.2819 120.5136 118.2593 121.3917 120.3489 123.3286 115.7541 120.9173 111.6153 111.6269 106.2403 108.7986 109.2494 109.2453 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002 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 9 9 9 4 4 4 8 8 3 3 2 2 2 5 5 5 2 2 4 4 3 3 12 12 5 5 13 13 6 6 14 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 4 4 4 9 9 9 3 3 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 3 10 11 16 17 18 4 5 7 15 1 10 11 1 10 11 6 12 6 12 7 13 7 13 8 14 8 14 2 15 2 -179.8802 59.8273 -59.6091 60.9596 -61.0433 179.9574 -179.9545 0.0178 0.0021 -179.9914 -179.9531 -58.6538 58.7768 0.0743 121.3736 -121.1958 -0.0233 179.9729 179.947 -0.0569 0.0087 179.9941 -179.9873 -0.0019 0.0095 179.9877 -179.9758 0.0024 -0.0156 179.9776 180.006 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0|-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:9,6,7,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.2/rA:18ON2C3CC3C3C3C3CHHHHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s1;s4;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.614235 0.000000 2.358764 1.364308 0.000000 1.449744 2.422432 1.508263 0.000000 2.664951 2.430706 1.406199 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2.778836 4.292273 2.439649 1.414519 0.000000 4.764982 1.363286 2.339361 3.692308 2.774359 2.428585 1.414909 0.000000 1.460385 4.848343 3.747475 2.424741 4.215428 5.629369 6.435901 6.058984 0.000000 2.129884 2.705130 2.154994 1.112517 3.286223 4.462640 4.755476 3.995305 2.701386 0.000000 2.129622 2.705900 2.154895 1.112506 3.285119 4.461381 4.754675 3.995385 2.699358 1.795566 0.000000 2.356747 3.416021 2.168345 2.775747 1.092435 2.201635 3.447553 3.865392 3.749775 3.546759 3.545486 0.000000 4.814908 3.931498 3.431190 4.743115 2.182350 1.095808 2.185340 3.430949 6.256415 5.392784 5.391283 2.551699 0.000000 6.089495 3.424393 3.873170 5.385511 3.443672 2.193976 1.095010 2.183270 7.520074 5.819668 5.818827 4.376083 2.541302 0.000000 5.717682 2.087955 3.312701 4.518752 3.870060 3.434040 2.190471 1.096395 6.934741 4.685445 4.685982 4.960304 4.356689 2.531510 0.000000 2.136170 5.064700 4.108419 2.720474 4.733165 6.120004 6.818358 6.321889 1.111247 3.098854 2.518859 4.377020 6.804881 7.902820 7.123710 0.000000 2.136325 5.066352 4.110344 2.721313 4.735988 6.123349 6.821520 6.324270 1.111262 2.522037 3.097092 4.379724 6.808502 7.906188 7.125807 1.807108 0.000000 2.060515 5.704623 4.486071 3.346327 4.654620 6.041254 7.019517 6.825425 1.101481 3.688246 3.686373 3.954232 6.504797 8.074502 7.768379 1.804217 1.804184 0.000000 4.7245594 0.9002479 0.7636368 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= 108 108 108 108 108 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 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= 2522 LenP2D= 9183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.01D-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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -401.440848697556 -401.478170581824 -0.037321884268 -401.545804815526 -0.067634233702 -401.552290195692 -0.006485380166 -401.556833737090 -0.004543541397 -401.557455262093 -0.000621525004 -401.557476579809 -0.000021317716 -401.557478040329 -0.000001460519 -401.557469933182 0.000008107146 -401.557470060006 -0.000000126824 -401.557470043190 0.000000016816 -401.557470081488 -0.000000038298 -401.557470082773 -0.000000001284 -401.557470082897 -0.000000000125 -401.557470082909 -0.000000000011 -401.557470082905 0.000000000004 -401.557470083 16 3.999120205150e+02 -1.772809442143e+03 5.530216674074e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18331420. IVT= 54874 IEndB= 54874 NGot= 402653184 MDV= 385272870 LenX= 385272870 LenY= 385260765 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. 2.54010310e-01 -3.30575540e-01 1.83104892e-01 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 -0.006142000 -0.004615526 0.003160341 0.001895391 0.004712805 -0.003005743 -0.001057018 0.009363406 -0.005570650 0.000758806 -0.008608578 0.005200305 0.011464946 -0.005747846 0.002699503 -0.004865276 -0.007596016 0.004967038 -0.008440662 0.003372501 -0.001447171 -0.001428842 0.004992753 -0.002937920 -0.003893791 -0.011937928 0.007518036 -0.002321342 0.004287087 -0.003320339 -0.002206994 0.005057230 -0.002032914 0.000839502 0.000929639 -0.000636565 -0.001387559 -0.003067793 0.001950851 -0.005953364 0.000217281 0.000266232 -0.000661857 -0.000094993 0.000097885 0.007406708 0.007982153 0.002535908 0.006639736 0.001016959 -0.008965833 0.009353614 -0.000263133 -0.000478963 0.011937928 0.005089076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -401.560860840840 -401.561072083042 -0.000211242201 -401.561050507358 0.000021575683 -401.561080344624 -0.000029837266 -401.561081327204 -0.000000982580 -401.561072643684 0.000008683519 -401.561072694165 -0.000000050481 -401.561072743090 -0.000000048925 -401.561072766129 -0.000000023039 -401.561072770896 -0.000000004767 -401.561072771060 -0.000000000165 -401.561072771071 -0.000000000010 -401.561072771072 -0.000000000001 -401.561072771 13 3.995841079516e+02 -1.763828296057e+03 5.487186793947e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18330670. IVT= 54874 IEndB= 54874 NGot= 402653184 MDV= 385272870 LenX= 385272870 LenY= 385260765 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 -18.767392 -13.995439 -9.946857 -9.943919 -9.939690 -9.934771 -9.921998 -9.914236 -9.908799 -0.937409 -0.863314 -0.727386 -0.709742 -0.647023 -0.596324 -0.565102 -0.539584 -0.463642 -0.445661 -0.422626 -0.417708 -0.407967 -0.395173 -0.373347 -0.360295 -0.347130 -0.337116 -0.315343 -0.271586 -0.255484 -0.231765 -0.207874 -0.202213 -0.058716 -0.043624 0.046767 0.083114 0.089630 0.113445 0.115792 0.131404 0.138607 0.148386 0.162693 0.166695 0.174885 0.200398 0.203041 0.208943 0.233912 0.235792 0.238340 0.263766 0.271182 0.276656 0.303604 0.304635 0.330216 0.334345 0.341125 0.352043 0.366351 0.384153 0.385041 0.399817 0.406757 0.423251 0.440136 0.441911 0.487235 0.519644 0.565970 0.587992 0.605688 0.646948 0.654060 0.680504 0.732129 0.756633 0.830764 0.842279 0.862219 0.892109 0.907259 0.936622 0.961245 1.001459 1.020131 1.035297 1.057029 1.110400 1.114932 1.187463 1.194768 1.254503 1.341895 1.389754 1.476725 1.710144 22.343238 22.478197 22.523082 22.539528 22.607803 22.634913 22.731999 31.537139 41.517676 29.118526 22.046100 15.957973 15.955322 15.958828 15.955830 15.956185 15.955577 15.954347 2.483589 1.842239 1.686587 1.661835 1.631946 1.600039 1.589458 1.604034 1.071319 1.489363 1.053567 1.385582 1.567062 1.291458 1.041740 1.362021 1.322383 1.104703 1.504683 2.115202 1.306779 1.245860 2.109891 1.862023 1.604253 1.448933 1.760158 1.786338 1.331558 1.660446 1.263942 1.203251 1.194104 1.131616 1.343976 1.406718 1.114291 1.405243 1.683835 1.272807 1.100860 1.034069 1.227513 1.501943 1.270278 1.451373 1.852497 1.253326 2.610074 1.333750 1.533907 1.967310 1.496825 1.414992 2.037734 1.833550 2.259357 1.518448 2.457250 1.404094 2.396827 2.328068 2.598225 2.264326 2.804599 2.078627 2.201693 2.155476 2.384476 2.671372 2.824434 2.793244 2.966529 2.901003 2.889221 2.782730 2.999864 2.498686 2.651330 2.557968 2.854888 2.630293 2.548961 2.687785 2.679099 2.723594 2.897590 3.349578 3.575265 5.093340 57.406789 57.407689 57.394307 57.404356 57.394248 57.387956 57.384081 80.069105 105.847323 3.995841079516D+02 PT192.300S 2018-02-15T08:11:11.000+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 -0.287219 -0.016267 0.072620 -0.308597 -0.324336 -0.176799 -0.185327 -0.366812 -0.490164 0.219093 0.219077 0.290120 0.239898 0.232467 0.238620 0.206081 0.206065 0.231482 0.00000 -9.93477 -9.92200 -9.91424 -9.90880 -0.93741 -0.86331 -0.72739 -0.70974 -0.64702 -0.59632 -0.56510 -0.53958 -0.46364 -0.44566 -0.42263 -0.41771 -0.40797 -0.39517 -0.37335 -0.36030 -0.34713 -0.33712 -0.31534 -0.27159 -0.25548 -0.23176 -0.20787 -0.20221 -0.05872 -0.04362 0.04677 0.08311 0.08963 0.11344 0.11579 0.13140 0.13861 0.14839 0.16269 0.16670 0.17489 0.20040 0.20304 0.20894 0.23391 0.23579 0.23834 0.26377 0.27118 0.27666 0.30360 0.30463 0.33022 0.33434 0.34112 0.35204 0.36635 0.38415 0.38504 0.39982 0.40676 0.42325 0.44014 0.44191 0.48723 0.51964 0.56597 0.58799 0.60569 0.64695 0.65406 0.68050 0.73213 0.75663 0.83076 0.84228 0.86222 0.89211 0.90726 0.93662 0.96125 1.00146 1.02013 1.03530 1.05703 1.11040 1.11493 1.18746 1.19477 1.25450 1.34190 1.38975 1.47673 1.71014 22.34324 22.47820 22.52308 22.53953 22.60780 22.63491 22.73200 31.53714 41.51768 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 -18.76739 -13.99544 -9.94686 -9.94392 -9.93969 -9.93477 -9.92200 -9.91424 -9.90880 -0.93741 -0.86331 -0.72739 -0.70974 -0.64702 -0.59632 -0.56510 -0.53958 -0.46364 -0.44566 -0.42263 -0.41771 -0.40797 -0.39517 -0.37335 -0.36030 -0.34713 -0.33712 -0.31534 -0.27159 -0.25548 -0.23176 -0.20787 -0.20221 -0.05872 -0.04362 0.04677 0.08311 0.08963 0.11344 0.11579 0.13140 0.13861 0.14839 0.16269 0.16670 0.17489 0.20040 0.20304 0.20894 0.23391 0.23579 0.23834 0.26377 0.27118 0.27666 0.30360 0.30463 0.33022 0.33434 0.34112 0.35204 0.36635 0.38415 0.38504 0.39982 0.40676 0.42325 0.44014 0.44191 0.48723 0.51964 0.56597 0.58799 0.60569 0.64695 0.65406 0.68050 0.73213 0.75663 0.83076 0.84228 0.86222 0.89211 0.90726 0.93662 0.96125 1.00146 1.02013 1.03530 1.05703 1.11040 1.11493 1.18746 1.19477 1.25450 1.34190 1.38975 1.47673 1.71014 22.34324 22.47820 22.52308 22.53953 22.60780 22.63491 22.73200 31.53714 41.51768 0.58058 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.12269 0.01356 -0.00187 0.01555 0.00510 0.04582 0.01670 -0.02735 0.01119 -0.00437 0.00004 -0.00843 0.00825 0.00944 0.00001 0.00728 -0.00444 0.00000 -0.00098 0.04160 -0.00003 0.00001 0.00001 -0.00341 0.00001 -0.00003 -0.05906 0.00010 0.01613 0.01476 0.00205 -0.00138 0.00687 -0.01331 0.00026 0.00093 0.00003 -0.00845 0.00005 0.00501 0.00363 0.00022 0.00901 -0.01597 0.00002 -0.00657 -0.01306 -0.00037 0.00990 0.00012 -0.01583 -0.01432 -0.00399 -0.00014 0.00247 0.00371 -0.00669 0.00000 -0.00883 -0.00011 0.00550 -0.01959 0.00233 0.00781 0.00212 0.00000 0.00818 -0.00266 0.00304 0.02669 0.00210 0.00002 0.00552 0.00326 0.00164 0.00281 0.00882 0.00002 -0.00355 -0.00594 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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 1.13238 0.85941 0.94427 0.90632 0.96814 1.15412 1.29054 0.19570 0.38187 0.45684 1.15975 0.83033 0.88687 0.75000 0.96407 1.04554 0.91633 -0.07008 0.25412 0.28437 1.17444 0.81403 0.77081 0.38982 0.89877 0.85677 0.79467 -0.09356 0.12136 0.18982 1.17440 0.81411 0.74646 0.63299 0.85355 0.82399 0.92037 0.05674 0.11027 0.17328 1.17438 0.81406 0.75424 0.54059 0.93056 0.88732 0.79890 0.05070 0.17523 0.20320 1.17445 0.81415 0.76053 0.50224 0.92164 0.88348 0.78726 -0.01860 0.14148 0.20798 1.17440 0.81418 0.75598 0.50939 0.94007 0.86990 0.80116 0.14021 0.01182 0.16497 1.17444 0.81418 0.77008 0.49019 0.87607 0.89952 0.80309 0.14169 0.18280 0.20885 1.17437 0.81433 0.74868 0.65814 0.71052 0.96337 0.95462 0.05562 0.21069 0.19985 0.50975 0.27044 0.50976 0.27059 0.50927 0.20615 0.51499 0.24816 0.51363 0.25772 0.51677 0.24510 0.51202 0.28324 0.51201 0.28320 0.51379 0.25244 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 -0.289592 -0.021313 0.083086 -0.306176 -0.329174 -0.174616 -0.182098 -0.360895 -0.490190 0.219812 0.219654 0.284571 0.236851 0.228643 0.238132 0.204746 0.204789 0.233770 0.00000 2.15806293e-01 -2.78603617e-01 1.56583892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5485 -0.7081 0.3980 0.9802 -38.0890 -54.7586 -55.3402 1.7640 -2.3435 -0.7486 11.3069 -5.3627 -5.9443 1.7640 -2.3435 -0.7486 3.7468 2.5886 10.9956 -5.9367 4.1738 1.7345 -0.0664 -0.1689 11.4401 5.1507 -1304.5964 -282.2600 -150.0279 33.0615 11.5996 61.7104 53.2148 9.2701 61.0658 -282.7859 -282.0277 -70.8009 2.1340 7.5834 21.9247 0 -401.5610728 3.241E-9 3.125E-4 8.4064403,-3.987013,-4.4194273,1.3115112,-1.7423616,-0.5565392 C01 [X(C7H9N1O1)] 0.2158063 -0.2786036 0.1565839 @ 0.000159039 0.000846133 -0.000563490 -0.000104653 0.000012290 -0.000007720 -0.000522335 -0.000137002 0.000154686 0.000383799 -0.001196403 0.000705883 -0.000346984 0.000153818 -0.000066847 0.000018642 0.000291248 -0.000171256 0.000468869 -0.000017691 -0.000017456 -0.000350805 -0.000376267 0.000237045 0.000433031 -0.000405601 0.000229459 0.000200771 0.000193058 0.000045601 0.000187089 0.000042399 -0.000221369 0.000006832 0.000173960 -0.000111012 0.000062698 0.000150741 -0.000093061 0.000225410 0.000112728 -0.000078539 -0.000185864 -0.000056093 0.000045764 -0.000285347 -0.000030437 -0.000193364 -0.000259069 0.000161310 0.000145294 -0.000091124 0.000081808 -0.000039617 114.081 AuxInfo=1/0/N:9,6,7,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.2/rA:18ON2C3CC3C3C3C3CHHHHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s1;s4;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000253220 EM64L-G09RevD.01 15-Feb-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:9,6,7,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.2/rA:18ON2C3CC3C3C3C3CHHHHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s1;s4;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6419.inp" -scrdir="/scratch/" chk=000253220-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253220 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| 0.001152 0.000302 0.007731 0.003006 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.396536e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 413.9644345416 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:9,6,7,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.2/rA:18ON2C3CC3C3C3C3CHHHHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s1;s4;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.671789 0.000000 2.425675 1.369138 0.000000 1.462734 2.430835 1.515387 0.000000 2.755148 2.446490 1.415129 2.566992 0.000000 4.169097 2.835690 2.431006 3.843509 1.413949 0.000000 5.014504 2.445440 2.778836 4.292273 2.439650 1.414520 0.000000 4.764981 1.363287 2.339361 3.692308 2.774359 2.428585 1.414908 0.000000 1.460386 4.848344 3.747475 2.424742 4.215428 5.629369 6.435902 6.058984 0.000000 2.129883 2.705130 2.154994 1.112516 3.286223 4.462640 4.755476 3.995305 2.701386 0.000000 2.129622 2.705901 2.154895 1.112506 3.285120 4.461381 4.754676 3.995386 2.699358 1.795565 0.000000 2.356746 3.416021 2.168345 2.775747 1.092435 2.201635 3.447553 3.865392 3.749774 3.546758 3.545486 0.000000 4.814908 3.931498 3.431190 4.743114 2.182349 1.095808 2.185340 3.430948 6.256415 5.392783 5.391283 2.551700 0.000000 6.089495 3.424393 3.873171 5.385511 3.443672 2.193976 1.095010 2.183270 7.520075 5.819668 5.818827 4.376084 2.541302 0.000000 5.717681 2.087955 3.312701 4.518752 3.870060 3.434040 2.190471 1.096396 6.934741 4.685445 4.685982 4.960304 4.356689 2.531511 0.000000 2.136170 5.064700 4.108418 2.720473 4.733165 6.120003 6.818358 6.321889 1.111247 3.098854 2.518858 4.377019 6.804880 7.902820 7.123709 0.000000 2.136325 5.066352 4.110344 2.721313 4.735988 6.123348 6.821520 6.324270 1.111263 2.522037 3.097091 4.379724 6.808502 7.906188 7.125807 1.807109 0.000000 2.060515 5.704624 4.486071 3.346327 4.654620 6.041254 7.019517 6.825425 1.101481 3.688245 3.686373 3.954231 6.504797 8.074502 7.768379 1.804218 1.804184 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:9,6,7,5,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.2/rA:18ON2C3CC3C3C3C3CHHHHHHHHH/rB:;s2;s1s3;s3;s5;s6;s2s7;s1;s4;s4;s5;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 4.7245596 0.9002479 0.7636368 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= 2522 LenP2D= 9183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.01D-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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -401.452681803761 -401.486769109520 -0.034087305758 -401.549750278158 -0.062981168638 -401.555961142618 -0.006210864461 -401.560544151478 -0.004583008860 -401.561122933132 -0.000578781653 -401.561147954321 -0.000025021189 -401.561149710913 -0.000001756592 -401.561077332885 0.000072378028 -401.561077399360 -0.000000066475 -401.561077402100 -0.000000002740 -401.561077418673 -0.000000016573 -401.561077419211 -0.000000000538 -401.561077419245 -0.000000000034 -401.561077419267 -0.000000000022 -401.561077419 15 3.995840693256e+02 -1.763828144885e+03 5.487185635990e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18330850. IVT= 55054 IEndB= 55054 NGot= 402653184 MDV= 385272690 LenX= 385272690 LenY= 385260585 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18325498. 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= 1.76D+02 8.20D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.34D-15 1.75D-09 XBig12= 4.74D+01 1.62D+00. 54 vectors produced by pass 2 Test12= 4.34D-15 1.75D-09 XBig12= 2.43D-01 7.97D-02. 54 vectors produced by pass 3 Test12= 4.34D-15 1.75D-09 XBig12= 7.61D-05 1.16D-03. 33 vectors produced by pass 4 Test12= 4.34D-15 1.75D-09 XBig12= 1.81D-08 1.62D-05. 3 vectors produced by pass 5 Test12= 4.34D-15 1.75D-09 XBig12= 1.16D-12 1.26D-07. 1 vectors produced by pass 6 Test12= 4.34D-15 1.75D-09 XBig12= 4.68D-16 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 253 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.022 0.405 84.234 0.013 0.003 44.239 189.593 0.890 174.196 0.044 0.001 66.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT341S 2018-02-15T08:13:04.000+01:00 -18.76739 -13.99544 -9.94686 -9.94392 -9.93969 -9.93478 -9.92200 -9.91424 -9.90880 -0.93741 -0.86331 -0.72739 -0.70975 -0.64702 -0.59632 -0.56511 -0.53958 -0.46364 -0.44566 -0.42263 -0.41771 -0.40797 -0.39517 -0.37335 -0.36030 -0.34713 -0.33712 -0.31534 -0.27159 -0.25549 -0.23176 -0.20787 -0.20222 -0.05872 -0.04363 0.04676 0.08311 0.08962 0.11344 0.11578 0.13139 0.13861 0.14839 0.16269 0.16669 0.17487 0.20039 0.20303 0.20894 0.23390 0.23575 0.23833 0.26376 0.27106 0.27663 0.30360 0.30460 0.33021 0.33436 0.34109 0.35204 0.36635 0.38412 0.38501 0.39980 0.40677 0.42326 0.44010 0.44194 0.48723 0.51964 0.56596 0.58803 0.60571 0.64693 0.65409 0.68052 0.73208 0.75664 0.83075 0.84226 0.86221 0.89209 0.90725 0.93662 0.96124 1.00145 1.02011 1.03530 1.05703 1.11033 1.11492 1.18745 1.19476 1.25449 1.34190 1.38973 1.47670 1.71013 22.34323 22.47819 22.52308 22.53952 22.60780 22.63491 22.73200 31.53714 41.51768 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 -0.289591 -0.021224 0.082872 -0.306098 -0.328976 -0.174646 -0.182051 -0.361008 -0.490229 0.219797 0.219643 0.284520 0.236864 0.228664 0.238139 0.204748 0.204785 0.233789 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 -0.289591 -0.021224 0.082872 0.133342 -0.044456 0.062219 0.046613 -0.122869 0.153093 0.00000 -2.40869577e-01 3.01092646e-01 2.27726465e-03 1.14022482e+02 4.05441064e-01 8.42342690e+01 1.27941268e-02 3.39124051e-03 4.42389914e+01 -0.0007 -0.0001 0.0009 5.8847 6.2453 25.4871 65.7177 78.5866 146.7441 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 65.7164 78.5436 146.7430 192.8053 216.7297 323.9227 390.3383 404.2722 466.7667 598.7916 624.0292 742.8142 763.6603 819.3238 905.7907 908.5454 955.0784 966.2747 1004.8737 1016.8008 1037.3214 1068.6600 1086.5571 1117.7290 1153.0662 1161.8604 1190.0338 1242.3173 1279.3996 1318.2343 1364.3925 1413.7101 1437.6179 1454.8238 1458.1131 1461.1905 1478.1054 1565.3914 1585.3085 2922.7523 2930.7961 2974.2407 3001.0330 3102.1161 3125.2838 3137.6063 3162.3125 3184.7707 2.7886 2.4082 3.7038 2.8977 1.2283 3.7795 5.3520 3.4152 2.6723 6.0170 6.0566 3.6086 1.1831 4.0828 5.7256 1.2666 1.4329 6.9902 1.4236 1.6235 2.2883 4.3681 1.8065 1.2741 1.4404 1.1112 1.0817 2.4536 1.5277 7.1308 1.4941 1.8991 1.1541 1.4221 1.0507 1.5331 1.0784 6.0036 5.8556 1.0441 1.0450 1.1042 1.1030 1.0972 1.0875 1.0909 1.0985 1.0962 0.0071 0.0088 0.0470 0.0635 0.0340 0.2337 0.4805 0.3289 0.3430 1.2711 1.3896 1.1731 0.4065 1.6148 2.7678 0.6160 0.7701 3.8454 0.8470 0.9889 1.4507 2.9391 1.2566 0.9378 1.1283 0.8838 0.9026 2.2311 1.4734 7.3008 1.6387 2.2363 1.4053 1.7733 1.3162 1.9285 1.3882 8.6677 8.6706 5.2550 5.2884 5.7550 5.8528 6.2210 6.2584 6.3274 6.4724 6.5508 0.2447 14.7567 6.9510 1.1129 6.9036 0.5426 0.7378 4.1439 5.2529 2.8009 1.3637 2.1014 79.9987 1.1818 20.6169 0.2003 0.4793 1.0780 0.0054 1.7355 10.3711 101.9954 32.1123 0.0103 21.5095 3.3437 4.1513 1.1109 0.3970 3.3756 15.6543 24.7568 0.3329 52.0989 12.6613 2.1915 9.1715 10.6571 47.0896 49.5823 82.4376 45.9417 69.6952 29.5332 8.4118 20.0635 29.6267 3.4862 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 0.23 0.00 0.00 0.16 0.00 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 -0.19 0.01 -0.20 0.37 -0.01 0.20 0.37 0.00 0.00 0.26 0.00 0.00 0.05 0.00 0.00 -0.23 0.00 0.00 -0.25 -0.13 0.16 -0.13 0.13 -0.16 -0.13 0.00 0.00 -0.43 0.00 0.00 0.25 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 -0.17 -0.03 0.18 -0.12 0.03 -0.18 -0.12 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 0.04 -0.19 -0.37 -0.46 0.19 0.36 -0.47 0.00 0.00 0.10 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