Gaussian 09 GINC-KIMIK2070 CBGUSER 000221814 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:8,15,5,14,4,9,10,12,13,6,11,7,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OO1NCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s3s4;s5;s6;s6;s1;s9s11;s10s11;s1;s14;s4;s4;s5;s5;s3;s8;s8;s8;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2197.inp" -scrdir="/scratch/" chk=000221814.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 000221814 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 8 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 11 14 7 6 7 20 5 7 16 17 8 18 19 9 10 21 22 23 12 24 13 25 12 13 26 27 15 28 29 30 31 32 1.3762 1.463 1.2153 1.4354 1.4115 1.02 1.536 1.5179 1.109 1.109 1.5242 1.1099 1.1099 1.4054 1.4133 1.0959 1.0973 1.0959 1.3988 1.0882 1.3858 1.0977 1.3983 1.4127 1.0845 1.0891 1.5163 1.1033 1.1033 1.0953 1.0993 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 11 6 6 7 5 5 5 7 7 16 4 4 4 8 8 18 3 3 9 2 2 3 5 5 5 21 21 22 6 6 12 6 6 13 1 1 12 9 9 11 10 10 11 1 1 1 15 15 28 14 14 14 30 30 31 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 7 20 20 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 3 4 4 21 22 23 22 23 23 12 24 24 13 25 25 12 13 13 11 26 26 11 27 27 15 28 29 28 29 29 30 31 32 31 32 32 118.0513 126.1218 115.0285 118.8496 110.531 109.6568 109.6577 110.3841 110.3761 106.1396 111.6562 109.5237 109.5241 110.4252 110.4247 105.0773 117.5672 122.2894 120.1434 122.3342 124.4216 113.2442 111.9251 110.8298 111.9247 107.1612 107.5831 107.1606 120.3555 120.7762 118.8683 119.8646 120.1127 120.0227 125.7882 112.7916 121.4201 118.8163 119.425 121.7587 119.4 121.3477 119.2523 103.0688 108.4715 108.4645 112.8047 112.8049 110.7819 111.49 111.1872 111.1894 108.1935 108.1943 106.3812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 14 14 11 11 11 7 7 20 20 6 6 20 20 7 7 7 16 16 16 17 17 17 5 5 16 16 17 17 4 4 4 18 18 18 19 19 19 3 3 10 10 3 3 9 9 6 6 24 24 6 6 25 25 1 1 13 13 1 1 12 12 1 1 1 28 28 28 29 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 11 11 14 14 14 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 12 13 15 28 29 9 10 9 10 2 4 2 4 8 18 19 8 18 19 8 18 19 2 3 2 3 2 3 21 22 23 21 22 23 21 22 23 12 24 12 24 13 25 13 25 11 26 11 26 11 27 11 27 9 26 9 26 10 27 10 27 30 31 32 30 31 32 30 31 32 0.035 -179.9689 -179.9828 -60.1777 60.2151 -179.9702 0.0317 0.0266 -179.9715 0.0002 -179.9967 -179.9965 0.0066 -179.9621 -57.3338 57.41 58.1186 -179.2531 -64.5093 -58.0521 64.5762 179.32 0.0447 -179.9585 121.535 -58.4681 -121.4415 58.5554 -60.4249 -179.9922 60.4415 177.4637 57.8964 -61.6699 61.6866 -57.8807 -177.447 -179.994 0.0067 0.0041 -179.9952 179.9941 -0.0093 -0.004 179.9926 -0.0007 179.9999 179.9986 -0.0008 0.0004 -179.9993 -179.9962 0.0041 179.9928 -0.0078 -0.003 179.9964 -179.9931 0.0065 0.0031 -179.9972 -179.9695 -59.1397 59.1982 63.2586 -175.9116 -57.5737 -63.2057 57.624 175.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 6551 LenP2D= 21354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.11D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00446 0.00501 0.00550 0.00859 0.01219 0.01376 0.01536 0.01740 0.01964 0.02000 0.02010 0.02052 0.02058 0.02091 0.02101 0.02108 0.02160 0.03499 0.03554 0.04224 0.04755 0.05035 0.05449 0.05507 0.05558 0.05626 0.05703 0.05764 0.08292 0.09315 0.10861 0.12166 0.12970 0.13490 0.15053 0.15440 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16040 0.16200 0.20956 0.21899 0.21969 0.22061 0.22782 0.22906 0.23243 0.23582 0.24948 0.25430 0.27903 0.28866 0.29838 0.30509 0.31169 0.32477 0.32610 0.32726 0.32743 0.33124 0.33319 0.33517 0.33591 0.33758 0.33918 0.34007 0.34142 0.34241 0.34620 0.34990 0.35242 0.35640 0.36568 0.39965 0.41114 0.41435 0.44040 0.44337 0.44685 0.45254 0.48368 0.48997 0.51343 0.82506 RFO step: Lambda=-7.18190891D-08. 1 2 0.00073109 0.00000039 0.00000030 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.65557 2.78715 2.39419 2.69693 2.63874 1.93363 2.91243 2.90953 2.09826 2.09833 2.91544 2.08869 2.08878 2.67828 2.69015 2.09161 2.08817 2.09161 2.66635 2.07523 2.65585 2.06184 2.67773 2.67720 2.06658 2.06803 2.88453 2.09787 2.09781 2.08874 2.08482 2.08482 2.05360 2.25246 2.00972 2.02100 1.96710 1.91421 1.91419 1.90505 1.90431 1.85560 1.95687 1.90275 1.90284 1.92594 1.92555 1.84640 2.05625 2.14922 2.07772 2.15718 2.14737 1.97863 1.94383 1.93673 1.94385 1.87861 1.87932 1.87851 2.11538 2.09185 2.07595 2.08986 2.08202 2.11131 2.17770 2.01949 2.08600 2.08491 2.07906 2.11921 2.11249 2.10290 2.06779 1.86493 1.91097 1.91091 1.94116 1.94129 1.89430 1.92248 1.93089 1.93067 1.89420 1.89432 1.89028 -0.00099 3.14007 -3.13519 -1.03107 1.04375 3.14100 -0.00058 -0.00023 3.14138 0.00060 -3.14043 -3.14136 0.00079 -3.13938 -1.00153 1.00639 1.01758 -3.12776 -1.11984 -1.01411 1.12373 3.13166 0.00615 -3.13600 2.13754 -1.00461 -2.12470 1.01634 -1.04729 -3.13982 1.05095 3.11126 1.01874 -1.07367 1.07717 -1.01535 -3.10776 -3.14092 0.00060 0.00066 -3.14101 3.14069 -0.00087 -0.00088 3.14074 0.00038 -3.14106 -3.14114 0.00061 0.00008 -3.14114 -3.14155 0.00042 3.13985 -0.00190 -0.00119 3.14024 -3.14012 0.00110 0.00097 -3.14099 3.14155 -1.04739 1.04728 1.05683 -3.13211 -1.03744 -1.05692 1.03733 3.13200 0.00001 -0.00004 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0.00003 0.00010 -0.00013 0.00001 -0.00004 0.00000 0.00000 0.00003 0.00000 -0.00010 0.00007 0.00003 0.00002 0.00000 -0.00002 0.00007 -0.00008 0.00001 0.00004 -0.00004 -0.00001 -0.00005 0.00011 -0.00005 0.00000 0.00017 0.00013 -0.00009 -0.00011 -0.00010 -0.00004 0.00001 0.00002 0.00003 0.00004 -0.00005 -0.00030 -0.00029 0.00011 0.00010 0.00016 -0.00030 -0.00033 -0.00016 -0.00019 0.00027 0.00036 0.00012 0.00021 0.00035 0.00033 0.00036 0.00024 0.00022 0.00025 0.00021 0.00019 0.00022 0.00148 0.00139 0.00158 0.00149 0.00157 0.00148 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00006 -0.00001 0.00001 0.00004 -0.00003 -0.00005 0.00000 -0.00002 0.00003 0.00004 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00003 0.00005 0.00000 -0.00013 -0.00011 -0.00016 0.00013 0.00015 0.00010 0.00000 -0.00016 -0.00006 0.00009 0.00012 -0.00001 0.00005 -0.00013 0.00004 0.00005 -0.00009 0.00004 0.00005 -0.00001 0.00004 0.00009 0.00008 0.00009 0.00011 0.00007 0.00003 -0.00001 0.00012 0.00009 0.00004 0.00004 0.00004 0.00005 0.00005 -0.00003 0.00010 0.00010 0.00027 -0.00014 -0.00009 0.00023 0.00004 0.00001 -0.00004 0.00010 -0.00008 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00006 -0.00003 0.00009 0.00001 0.00024 -0.00025 0.00003 -0.00003 0.00002 -0.00002 0.00003 -0.00002 -0.00011 0.00009 0.00002 0.00003 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00006 -0.00001 -0.00004 -0.00006 0.00015 -0.00009 -0.00002 0.00014 0.00011 -0.00008 -0.00010 -0.00004 0.00001 -0.00002 0.00000 0.00005 0.00005 -0.00009 -0.00028 -0.00028 0.00012 0.00009 0.00020 -0.00032 -0.00034 -0.00017 -0.00019 0.00029 0.00038 0.00014 0.00023 0.00035 0.00035 0.00033 0.00019 0.00019 0.00017 0.00024 0.00025 0.00023 0.00151 0.00143 0.00162 0.00153 0.00159 0.00151 -0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00001 0.00002 0.00006 -0.00003 -0.00006 -0.00001 -0.00004 0.00003 0.00004 0.00000 0.00002 0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00004 -0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00008 -0.00004 -0.00008 -0.00003 -0.00015 0.00009 0.00015 0.00002 2.65557 2.78699 2.39413 2.69702 2.63886 1.93362 2.91247 2.90940 2.09830 2.09837 2.91535 2.08873 2.08883 2.67827 2.69019 2.09170 2.08825 2.09170 2.66646 2.07531 2.65589 2.06183 2.67785 2.67729 2.06662 2.06807 2.88457 2.09792 2.09786 2.08871 2.08492 2.08491 2.05386 2.25232 2.00963 2.02124 1.96714 1.91421 1.91415 1.90516 1.90423 1.85557 1.95686 1.90274 1.90287 1.92596 1.92556 1.84638 2.05619 2.14918 2.07781 2.15719 2.14761 1.97839 1.94386 1.93669 1.94386 1.87859 1.87935 1.87849 2.11527 2.09194 2.07597 2.08989 2.08203 2.11127 2.17772 2.01948 2.08599 2.08497 2.07904 2.11917 2.11243 2.10305 2.06770 1.86490 1.91111 1.91102 1.94108 1.94119 1.89427 1.92250 1.93087 1.93067 1.89425 1.89437 1.89019 -0.00127 3.13980 -3.13507 -1.03097 1.04395 3.14068 -0.00091 -0.00040 3.14119 0.00089 -3.14006 -3.14122 0.00102 -3.13903 -1.00118 1.00672 1.01777 -3.12757 -1.11967 -1.01387 1.12398 3.13188 0.00766 -3.13457 2.13916 -1.00307 -2.12310 1.01785 -1.04733 -3.13983 1.05098 3.11124 1.01874 -1.07363 1.07717 -1.01533 -3.10770 -3.14095 0.00054 0.00065 -3.14105 3.14072 -0.00082 -0.00088 3.14077 0.00039 -3.14110 -3.14110 0.00060 0.00007 -3.14113 -3.14157 0.00042 3.13985 -0.00186 -0.00120 3.14029 -3.14012 0.00109 0.00098 -3.14100 3.14158 -1.04730 1.04725 1.05675 -3.13213 -1.03758 -1.05683 1.03748 3.13203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000015 0.002665 0.000731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.060771e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 8 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 11 14 7 6 7 20 5 7 16 17 8 18 19 9 10 21 22 23 12 24 13 25 12 13 26 27 15 28 29 30 31 32 1.4053 1.4749 1.267 1.4272 1.3964 1.0232 1.5412 1.5397 1.1104 1.1104 1.5428 1.1053 1.1053 1.4173 1.4236 1.1068 1.105 1.1068 1.411 1.0982 1.4054 1.0911 1.417 1.4167 1.0936 1.0944 1.5264 1.1101 1.1101 1.1053 1.1032 1.1032 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 11 6 6 7 5 5 5 7 7 16 4 4 4 8 8 18 3 3 9 2 2 3 5 5 5 21 21 22 6 6 12 6 6 13 1 1 12 9 9 11 10 10 11 1 1 1 15 15 28 14 14 14 30 30 31 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 7 20 20 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 3 4 4 21 22 23 22 23 23 12 24 24 13 25 25 12 13 13 11 26 26 11 27 27 15 28 29 28 29 29 30 31 32 31 32 32 117.6623 129.0566 115.1484 115.795 112.7063 109.676 109.675 109.1516 109.1091 106.3182 112.1203 109.0197 109.0249 110.3483 110.3261 105.791 117.8143 123.141 119.0447 123.5974 123.0353 113.3673 111.3734 110.9662 111.3742 107.6362 107.6771 107.6306 121.2026 119.8544 118.9431 119.7403 119.2908 120.9689 124.7729 115.7082 119.5189 119.4568 119.1212 121.4221 121.0368 120.4873 118.4759 106.8524 109.4906 109.4871 111.2205 111.2277 108.5357 110.1501 110.6318 110.6195 108.5299 108.5368 108.3052 -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|-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 = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 14 14 11 11 11 7 7 20 20 6 6 20 20 7 7 7 16 16 16 17 17 17 5 5 16 16 17 17 4 4 4 18 18 18 19 19 19 3 3 10 10 3 3 9 9 6 6 24 24 6 6 25 25 1 1 13 13 1 1 12 12 1 1 1 28 28 28 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 11 11 14 14 14 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 12 13 15 28 29 9 10 9 10 2 4 2 4 8 18 19 8 18 19 8 18 19 2 3 2 3 2 3 21 22 23 21 22 23 21 22 23 12 24 12 24 13 25 13 25 11 26 11 26 11 27 11 27 9 26 9 26 10 27 10 27 30 31 32 30 31 32 30 31 -0.0565 179.913 -179.6332 -59.0758 59.8027 179.966 -0.0331 -0.0132 179.9877 0.0344 -179.9335 -179.9866 0.0455 -179.8731 -57.3835 57.662 58.3031 -179.2074 -64.1619 -58.1043 64.3852 179.4307 0.3523 -179.6796 122.4722 -57.5597 -121.7361 58.232 -60.0055 -179.8984 60.2152 178.2623 58.3694 -61.517 61.7176 -58.1753 -178.0617 -179.9615 0.0343 0.0376 -179.9665 179.9485 -0.0497 -0.0506 179.9513 0.022 -179.9693 -179.9738 0.0349 0.0043 -179.9738 -179.9976 0.0243 179.9001 -0.1088 -0.0683 179.9228 -179.9155 0.0631 0.0557 -179.9657 179.9974 -60.0108 60.005 60.5517 -179.4566 -59.4407 -60.557 59.4348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:8,15,5,14,4,9,10,12,13,6,11,7,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OO1NCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s3s4;s5;s6;s6;s1;s9s11;s10s11;s1;s14;s4;s4;s5;s5;s3;s8;s8;s8;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.398999 0.000000 5.588262 2.303068 0.000000 7.942939 2.422077 2.446942 0.000000 8.995892 2.777994 3.783302 1.535985 0.000000 4.152885 2.910684 1.435392 3.832053 5.043646 0.000000 6.524730 1.215265 1.411499 1.517920 2.509723 2.537995 0.000000 10.394327 4.292786 4.976529 2.531831 1.524152 6.338345 3.869860 0.000000 3.709914 4.298087 2.429527 4.850984 6.211333 1.405383 3.769207 7.381358 0.000000 3.609311 2.791781 2.495019 4.519303 5.421353 1.413293 3.022945 6.864566 2.442810 0.000000 1.376150 5.186796 4.217525 6.592742 7.696492 2.783057 5.203445 9.066068 2.407817 2.416266 0.000000 2.469785 5.273997 3.722500 6.168909 7.459338 2.432825 4.964027 8.699015 1.398790 2.822029 1.398348 0.000000 2.322899 4.119982 3.751096 5.896216 6.798864 2.422454 4.406995 8.249326 2.809114 1.385782 1.412737 2.451713 0.000000 1.462984 7.621442 6.492011 8.921909 10.096016 5.091542 7.590135 11.428299 4.282795 4.845942 2.434678 2.886141 3.680482 0.000000 2.332977 8.730330 7.837979 10.232894 11.321979 6.410909 8.840035 12.706190 5.735469 5.941964 3.641649 4.353008 4.632712 1.516319 0.000000 8.206153 3.144797 2.722171 1.108982 2.176023 4.103732 2.169465 2.764583 4.948137 4.943592 6.847589 6.295834 6.278185 9.095205 10.449004 0.000000 8.206274 3.144251 2.722695 1.108992 2.176042 4.104106 2.169372 2.764074 4.949035 4.943344 6.847823 6.296545 6.277992 9.095749 10.449216 1.772977 0.000000 8.949995 2.689932 4.055441 2.174999 1.109906 5.177367 2.731260 2.176157 6.414749 5.373010 7.698734 7.586066 6.710893 10.110825 11.273910 3.093215 2.538750 0.000000 8.950589 2.691501 4.055465 2.174995 1.109894 5.177603 2.731872 2.176141 6.414462 5.373999 7.699185 7.585972 6.711854 10.110955 11.274403 2.538277 3.093232 1.761997 0.000000 6.086889 3.195041 1.019971 2.552415 4.059650 2.083144 2.102857 5.007153 2.537772 3.371079 4.715823 3.933789 4.505144 6.808367 8.233944 2.564799 2.565875 4.471317 4.470839 0.000000 10.643987 4.769597 5.167570 2.808869 2.184337 6.555178 4.210579 1.095875 7.498906 7.193446 9.301058 8.841877 8.569414 11.614563 12.929441 2.587517 3.134714 3.100593 2.549084 5.068302 0.000000 11.165416 4.873624 5.894454 3.489131 2.171740 7.200673 4.675773 1.097277 8.320570 7.581575 9.868218 9.601940 8.952878 12.265441 13.492752 3.773935 3.773637 2.509489 2.509376 6.020744 1.764814 0.000000 10.643580 4.768728 5.167681 2.808994 2.184333 6.555106 4.210262 1.095877 7.499299 7.192775 9.300785 8.842093 8.568729 11.614565 12.929111 3.135730 2.587102 2.548986 3.100571 5.068898 1.768465 1.764808 0.000000 4.605877 4.832038 2.648056 4.846294 6.320161 2.173519 4.059343 7.319069 1.088152 3.433944 3.390371 2.147188 3.897251 4.938809 6.442299 4.796298 4.797700 6.630950 6.630175 2.311916 7.342299 8.327910 7.343178 0.000000 4.478407 2.070229 2.743509 4.220722 4.840115 2.181507 2.715761 6.343838 3.437187 1.097693 3.415670 3.919709 2.155813 5.806330 6.784200 4.771694 4.771005 4.686917 4.688515 3.745014 6.759015 6.942798 6.757937 4.342831 0.000000 2.780721 6.301019 4.579027 6.997764 8.358429 3.410759 5.896758 9.525947 2.150196 3.906496 2.174390 1.084513 3.442048 2.608499 4.122562 7.042996 7.043954 8.527345 8.526979 4.605753 9.613706 10.470686 9.614183 2.456965 5.004155 0.000000 2.498423 4.571919 4.652199 6.609466 7.338029 3.420877 5.092830 8.834167 3.897882 2.162635 2.164672 3.427052 1.089139 3.960809 4.579122 7.054152 7.053681 7.156063 7.157404 5.483111 9.210369 9.443862 9.209368 4.985941 2.501690 4.329899 0.000000 2.092936 7.741285 6.447904 8.875621 10.106968 5.107046 7.610940 11.389083 4.171453 5.039408 2.712209 2.831891 4.011727 1.103294 2.193927 9.092262 8.914245 10.084742 10.242021 6.671029 11.610053 12.260088 11.471162 4.700828 6.040225 2.372442 4.425194 0.000000 2.092861 7.740968 6.448330 8.875909 10.106787 5.107389 7.611016 11.389237 4.172201 5.039321 2.712374 2.832769 4.011457 1.103313 2.193945 8.914001 9.093618 10.241685 10.084098 6.671804 11.471324 12.259949 11.610730 4.701820 6.039939 2.373942 4.424574 1.816140 0.000000 3.321039 9.702662 8.662167 11.087976 12.237484 7.256063 9.737949 13.587853 6.437994 6.911264 4.543131 5.039229 5.643339 2.171545 1.095256 11.258383 11.258891 12.219794 12.219974 8.970901 13.777540 14.408908 13.777493 7.023616 7.799124 4.597368 5.656327 2.576837 2.576519 0.000000 2.573034 8.771571 8.053052 10.395255 11.413461 6.628320 8.970472 12.826724 6.085265 6.027882 3.888729 4.754139 4.690635 2.170860 1.099320 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7.330730 9.853524 13.719845 6.439183 7.034292 4.600116 5.030745 5.770837 2.171199 1.105313 11.264945 11.264469 12.456320 12.458752 8.983354 13.848684 14.602683 13.848409 6.989238 7.945997 4.528973 5.843439 2.534434 2.534559 0.000000 2.662719 9.128593 8.218225 10.617069 11.744724 6.803441 9.210490 13.126717 6.184838 6.238408 4.002321 4.824533 4.890235 2.175752 1.103240 10.731621 10.876704 11.775437 11.644971 8.651018 13.265727 13.935249 13.383600 6.933349 7.021708 4.667178 4.732736 3.105210 2.533617 1.792742 0.000000 2.662485 9.120790 8.209630 10.607172 11.736090 6.795993 9.201756 13.116668 6.177458 6.232671 3.998517 4.818799 4.886472 2.175593 1.103237 10.867987 10.718729 11.633242 11.772119 8.641833 13.374671 13.926242 13.252572 6.925277 7.016276 4.662170 4.731126 2.533376 3.105129 1.792816 1.788525 0.000000 2.9843563 0.1730926 0.1644576 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 6510 LenP2D= 21138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.34D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.452490356562 -671.453692666590 -0.001202310028 -671.678083430622 -0.224390764032 -671.688474367140 -0.010390936518 -671.797899550548 -0.109425183407 -671.800906175625 -0.003006625077 -671.801557021655 -0.000650846030 -671.801673171267 -0.000116149612 -671.801679345699 -0.000006174432 -671.801710384303 -0.000031038603 -671.801709993212 0.000000391090 -671.801710573244 -0.000000580032 -671.801710593168 -0.000000019925 -671.801710607479 -0.000000014310 -671.801710608946 -0.000000001467 -671.801710608986 -0.000000000040 -671.801710608983 0.000000000003 -671.801710609 17 6.690552558450e+02 -3.425181162389e+03 1.154796141460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.67096846e-01 -1.75161931e+00 5.53470811e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011670807 0.004149874 -0.000411759 -0.001718125 0.071601421 -0.002513776 -0.004426183 0.008105223 -0.000384323 0.008393099 -0.000420333 0.000209460 -0.001735843 0.005569853 -0.000257597 0.017667417 -0.006848274 0.000600008 -0.008340883 -0.074323718 0.002391899 0.005729121 0.002498512 0.000047262 0.002011647 -0.001003921 0.000060567 0.012293444 0.013811625 -0.000231050 0.003215317 0.014558880 -0.000426302 -0.002645655 -0.004819796 0.000119685 -0.002907558 -0.005033863 0.000133495 0.000796495 0.010218013 -0.000336441 -0.008187326 0.000144929 -0.000171708 -0.001028931 0.000045847 0.000488581 -0.001017925 0.000003463 -0.000540287 -0.000335984 -0.002201179 0.001682447 -0.000264221 -0.002269041 -0.001528644 0.003625340 -0.000962282 0.000113269 0.000082360 -0.004005567 0.005930146 0.004338024 0.003486043 -0.000022973 0.000331986 -0.004392097 -0.005639220 0.003220667 -0.005580866 0.000256942 -0.003030261 -0.005661416 0.000142125 -0.004494918 -0.004341586 0.000069481 -0.001893874 0.002137812 -0.000110671 -0.002677185 -0.004867017 -0.001314792 -0.002725593 -0.004781141 0.001528858 -0.005448864 -0.004148966 0.000034530 0.001346363 -0.000213319 0.003796512 0.001498854 -0.000457113 -0.003715724 0.074323718 0.011512466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -671.811273422131 -671.811294561871 -0.000021139740 -671.811288758070 0.000005803801 -671.811295307147 -0.000006549077 -671.811295520676 -0.000000213529 -671.811295530663 -0.000000009987 -671.811295531364 -0.000000000701 -671.811295531366 -0.000000000002 -671.811295531404 -0.000000000038 -671.811295531 9 6.684293235068e+02 -3.400927287842e+03 1.142977102479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785404 -18.734437 -14.040125 -10.002506 -9.958704 -9.955530 -9.948761 -9.912256 -9.909485 -9.908644 -9.899668 -9.898159 -9.893033 -9.891054 -9.883163 -0.961207 -0.947263 -0.859842 -0.770948 -0.719891 -0.703780 -0.678510 -0.667654 -0.630089 -0.586990 -0.559021 -0.555783 -0.524476 -0.510505 -0.488213 -0.470639 -0.434708 -0.428357 -0.424824 -0.411719 -0.395489 -0.377403 -0.375837 -0.375191 -0.361382 -0.351294 -0.350774 -0.343879 -0.337164 -0.334974 -0.313424 -0.312953 -0.308227 -0.296462 -0.285988 -0.283550 -0.276967 -0.239358 -0.226091 -0.201019 -0.175304 -0.042530 -0.037170 0.005477 0.044719 0.059365 0.082785 0.084454 0.090308 0.107840 0.110383 0.110500 0.128034 0.143231 0.148072 0.154303 0.159764 0.161437 0.162628 0.165491 0.170287 0.178606 0.181257 0.183810 0.187761 0.194731 0.202789 0.217719 0.225582 0.227517 0.233376 0.259486 0.260274 0.269499 0.270580 0.272219 0.283773 0.284945 0.294081 0.303680 0.304839 0.305742 0.312963 0.318541 0.330281 0.331036 0.339745 0.351831 0.361819 0.364031 0.381809 0.386792 0.397541 0.400314 0.412664 0.416845 0.426031 0.433084 0.446919 0.459391 0.465266 0.479849 0.491700 0.501104 0.508771 0.521858 0.547541 0.579295 0.593373 0.607076 0.618007 0.640816 0.661825 0.674030 0.722374 0.743957 0.792834 0.809233 0.818171 0.832421 0.841691 0.864187 0.879471 0.904434 0.923853 0.928182 0.934411 0.954775 0.978411 0.987022 1.006726 1.027698 1.040932 1.053074 1.064989 1.068977 1.075116 1.078235 1.086193 1.097292 1.122293 1.144778 1.159205 1.192316 1.223287 1.243722 1.279008 1.324890 1.351183 1.405927 1.448886 1.486137 1.708079 1.806767 22.288544 22.438430 22.500187 22.543318 22.555021 22.578250 22.627448 22.627890 22.633666 22.666084 22.712512 22.777924 31.506559 41.557348 41.570426 29.116128 29.117344 22.044649 15.958038 15.956937 15.959627 15.956962 15.954686 15.956271 15.954883 15.954321 15.954604 15.956375 15.958703 15.957690 2.523377 2.452961 2.107219 1.588652 1.436140 1.537944 1.602058 1.640915 1.567155 1.514320 1.546163 1.561129 1.428795 1.575801 1.221896 1.635940 1.493615 1.028388 0.917624 1.464323 1.295685 1.234881 1.129481 1.370733 1.267087 1.514926 1.092226 1.771289 1.482417 1.195890 1.192074 1.474674 1.466059 1.216498 1.287781 1.370841 2.054199 1.864157 1.159654 2.376910 1.795569 1.839215 1.460442 1.937294 1.318598 1.936321 1.256714 1.118601 1.191737 1.220719 1.802353 1.106736 1.127670 1.269971 1.300240 1.437403 1.336779 1.298180 1.209203 1.216726 1.491414 0.874404 1.413904 1.107885 1.474758 1.515356 1.808009 1.182776 1.406784 1.504768 1.485868 1.176205 1.587187 1.422469 1.516019 1.197698 1.129226 1.446698 1.555945 1.232173 1.880819 1.447082 1.399892 1.922560 1.331563 1.715167 1.329568 1.825182 1.729772 1.211887 2.136350 2.183817 1.547617 2.060729 1.944733 2.390875 1.376620 2.192160 2.445229 2.300203 2.570283 1.379990 2.264440 1.500216 2.480453 2.907923 2.246541 2.017279 2.116719 2.158410 3.165450 2.636792 1.866572 2.506526 2.198898 2.371587 2.646278 2.628194 2.797060 3.007555 2.799461 2.944711 2.644229 2.980801 2.772642 2.890749 2.958747 2.941737 2.911983 3.010737 2.783146 2.891355 2.491416 2.946266 2.885642 2.452719 2.653157 2.642395 2.595095 2.570852 2.641069 2.641354 2.846304 2.860263 2.588892 2.622528 2.674231 2.732252 2.801951 3.367037 3.312374 3.109356 5.049689 5.385616 57.409384 57.408222 57.404693 57.408850 57.408186 57.408247 57.382851 57.392120 57.393345 57.373538 57.397756 57.382560 80.071994 105.845532 105.841548 6.684293235068D+02 PT1203.700S Fri Dec 1 12:50:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.254174 -0.222648 -0.477019 -0.552680 -0.333622 0.473888 0.218429 -0.699214 -0.466813 -0.310577 0.350920 -0.350199 -0.398904 -0.248476 -0.696613 0.228841 0.228874 0.220782 0.220698 0.298297 0.208416 0.225823 0.208430 0.222057 0.310334 0.248598 0.255204 0.207432 0.207478 0.206836 0.234808 0.234794 0.00000 -9.95553 -9.94876 -9.91226 -9.90948 -9.90864 -9.89967 -9.89816 -9.89303 -9.89105 -9.88316 -0.96121 -0.94726 -0.85984 -0.77095 -0.71989 -0.70378 -0.67851 -0.66765 -0.63009 -0.58699 -0.55902 -0.55578 -0.52448 -0.51051 -0.48821 -0.47064 -0.43471 -0.42836 -0.42482 -0.41172 -0.39549 -0.37740 -0.37584 -0.37519 -0.36138 -0.35129 -0.35077 -0.34388 -0.33716 -0.33497 -0.31342 -0.31295 -0.30823 -0.29646 -0.28599 -0.28355 -0.27697 -0.23936 -0.22609 -0.20102 -0.17530 -0.04253 -0.03717 0.00548 0.04472 0.05937 0.08279 0.08445 0.09031 0.10784 0.11038 0.11050 0.12803 0.14323 0.14807 0.15430 0.15976 0.16144 0.16263 0.16549 0.17029 0.17861 0.18126 0.18381 0.18776 0.19473 0.20279 0.21772 0.22558 0.22752 0.23338 0.25949 0.26027 0.26950 0.27058 0.27222 0.28377 0.28494 0.29408 0.30368 0.30484 0.30574 0.31296 0.31854 0.33028 0.33104 0.33974 0.35183 0.36182 0.36403 0.38181 0.38679 0.39754 0.40031 0.41266 0.41684 0.42603 0.43308 0.44692 0.45939 0.46527 0.47985 0.49170 0.50110 0.50877 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1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13234 0.85934 0.94506 0.90929 0.97007 1.14579 1.31126 0.17541 0.34425 0.47234 1.13251 0.85920 0.97234 0.86375 1.32472 1.03376 1.02154 0.44561 0.21498 0.38785 1.15915 0.83110 0.82269 0.75463 0.96894 0.98303 1.16694 0.11043 0.16516 0.48965 1.17427 0.81416 0.72321 0.66299 0.86450 0.89326 0.91827 0.09628 0.18641 0.20873 1.17428 0.81431 0.72522 0.60207 0.83720 0.88422 0.93697 0.02749 0.10870 0.22400 1.17436 0.81413 0.76240 0.30793 0.80878 0.94530 0.82498 -0.09953 -0.22344 0.20283 1.17457 0.81408 0.78834 0.27223 0.88516 0.85452 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.265161 -0.256272 -0.451717 -0.542065 -0.334465 0.482265 0.201198 -0.687800 -0.463068 -0.328972 0.342156 -0.331133 -0.370939 -0.243530 -0.685034 0.225938 0.226409 0.222544 0.221960 0.304664 0.204818 0.223794 0.204937 0.215009 0.309586 0.244127 0.249393 0.205137 0.205382 0.205593 0.232635 0.232609 0.00000 -3.79477994e-01 -1.93628784e+00 5.98142898e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9645 -4.9216 0.1520 5.0175 -73.4233 -87.5327 -93.2192 -2.5594 0.6397 0.3359 11.3018 -2.8076 -8.4941 -2.5594 0.6397 0.3359 -79.2347 -8.3565 33.6109 -16.5979 -45.3141 8.8165 -1.0870 1.7014 10.7351 -0.1076 -7391.2105 -501.0691 -141.1550 160.4536 -67.1672 9.7266 6.8780 -83.7413 7.3833 -1439.1588 -1349.5300 -115.9205 11.9610 -26.2008 5.1661 0 -671.8112955 6.663E-9 2.543E-5 8.4025934,-2.0874143,-6.3151791,-1.902842,0.475598,0.2497037 C01 [X(C12H17N1O2)] -0.379478 -1.9362878 0.0598143 @ -0.000033463 -0.000048010 0.000011916 -0.000023401 -0.000030182 -0.000002443 0.000028355 -0.000068789 0.000020681 -0.000052831 -0.000008647 0.000014140 0.000033102 -0.000020142 0.000003521 -0.000042568 0.000009094 -0.000009163 0.000071565 0.000100992 -0.000020822 -0.000049005 0.000017496 -0.000001419 0.000052447 -0.000012505 -0.000000528 0.000023989 -0.000003872 0.000004805 -0.000037393 0.000046667 -0.000007105 0.000002350 -0.000014735 0.000004632 0.000031167 0.000031548 -0.000000332 0.000049551 0.000065773 -0.000009318 -0.000017937 -0.000038226 0.000001070 0.000000117 -0.000015905 0.000003251 -0.000001562 -0.000001117 -0.000018553 -0.000002295 0.000004376 -0.000008262 0.000001421 0.000004235 0.000012343 -0.000019131 -0.000003353 0.000003690 0.000002877 -0.000019399 0.000024222 0.000019152 0.000013347 -0.000000135 0.000003454 -0.000018351 -0.000025413 0.000001691 -0.000025655 -0.000002247 -0.000003074 0.000000990 0.000000855 -0.000009311 -0.000008975 -0.000002792 -0.000018483 0.000009354 0.000001445 -0.000009820 -0.000012497 -0.000009084 -0.000010456 -0.000011067 0.000009970 0.000009631 0.000005465 0.000000267 -0.000000237 0.000025967 0.000021054 0.000000098 0.000026122 -0.000020248 190.13389999999993 AuxInfo=1/0/N:8,15,5,14,4,9,10,12,13,6,11,7,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OO1NCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s3s4;s5;s6;s6;s1;s9s11;s10s11;s1;s14;s4;s4;s5;s5;s3;s8;s8;s8;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000221814 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:8,15,5,14,4,9,10,12,13,6,11,7,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OO1NCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s3s4;s5;s6;s6;s1;s9s11;s10s11;s1;s14;s4;s4;s5;s5;s3;s8;s8;s8;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2741.inp" -scrdir="/scratch/" chk=000221814-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 000221814 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000100 0.000026 0.022389 0.007197 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.116486e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 917.7095635175 184 428 184 56 56 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:8,15,5,14,4,9,10,12,13,6,11,7,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OO1NCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s3s4;s5;s6;s6;s1;s9s11;s10s11;s1;s14;s4;s4;s5;s5;s3;s8;s8;s8;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.619677 0.000000 5.670845 2.347955 0.000000 8.068649 2.470333 2.454748 0.000000 9.203724 2.848060 3.812709 1.541191 0.000000 4.243985 2.997133 1.427153 3.847697 5.103717 0.000000 6.655871 1.266950 1.396362 1.539657 2.564709 2.549097 0.000000 10.583310 4.381472 5.012632 2.558542 1.542786 6.392555 3.936886 0.000000 3.762945 4.392440 2.435788 4.847669 6.247986 1.417285 3.778403 7.397904 0.000000 3.697338 2.923061 2.506934 4.597505 5.566920 1.423568 3.087128 7.010229 2.448327 0.000000 1.405267 5.355758 4.268021 6.677480 7.849813 2.842131 5.290489 9.204168 2.442362 2.456708 0.000000 2.500794 5.401262 3.743824 6.192623 7.535513 2.464050 5.001881 8.750736 1.410972 2.839642 1.416994 0.000000 2.389367 4.277865 3.774826 5.986723 6.970053 2.446776 4.488255 8.415322 2.808895 1.405416 1.416713 2.448091 0.000000 1.474897 7.818143 6.545763 8.996976 10.249078 5.159570 7.684531 11.549441 4.311709 4.919758 2.464664 2.901645 3.739712 0.000000 2.410531 9.029192 7.956054 10.391402 11.580873 6.543961 9.021847 12.929164 5.802388 6.106270 3.731459 4.399832 4.790262 1.526429 0.000000 8.280167 3.186940 2.709504 1.110351 2.181860 4.085265 2.173737 2.792040 4.903351 4.985829 6.886302 6.272777 6.325884 9.113565 10.542234 0.000000 8.280912 3.182663 2.713781 1.110387 2.181874 4.088255 2.173212 2.790460 4.908542 4.985871 6.887931 6.276841 6.325842 9.115122 10.541274 1.777265 0.000000 9.193683 2.750769 4.086225 2.169613 1.105287 5.252479 2.781704 2.188093 6.472067 5.538463 7.881002 7.689428 6.910900 10.303929 11.582200 3.089759 2.533218 0.000000 9.195300 2.758855 4.084744 2.169717 1.105336 5.251963 2.783991 2.187846 6.469504 5.540957 7.881746 7.687753 6.913504 10.304541 11.585242 2.531802 3.089889 1.763053 0.000000 6.160584 3.220583 1.023232 2.501176 4.021434 2.079646 2.059205 4.967171 2.544445 3.384946 4.764588 3.953203 4.526380 6.848271 8.322791 2.492308 2.500862 4.438655 4.434408 0.000000 10.791349 4.854303 5.188571 2.830673 2.202253 6.584487 4.265805 1.106831 7.483535 7.312787 9.402947 8.856386 8.702580 11.688566 13.097972 2.608984 3.157130 3.114938 2.560031 5.011796 0.000000 11.399348 4.967022 5.941991 3.520308 2.195734 7.276971 4.753470 1.105012 8.361123 7.757361 10.042913 9.684282 9.158277 12.432167 13.774315 3.806465 3.806177 2.532024 2.530492 5.991790 1.785282 0.000000 10.791586 4.850160 5.191677 2.832335 2.202264 6.586701 4.265607 1.106833 7.487977 7.312141 9.404011 8.859950 8.701787 11.689937 13.097026 3.162201 2.609119 2.559068 3.114749 5.018036 1.787218 1.785221 0.000000 4.659931 4.903011 2.648059 4.800422 6.300691 2.182710 4.041573 7.269692 1.098165 3.446178 3.432618 2.167146 3.907038 4.961989 6.486264 4.707815 4.715416 6.632289 6.627706 2.307300 7.259215 8.299084 7.265997 0.000000 4.566982 2.206662 2.748397 4.327632 5.027795 2.176422 2.795226 6.540041 3.434718 1.091081 3.448982 3.930691 2.178019 5.882813 6.967249 4.846206 4.844437 4.894003 4.898722 3.752252 6.931477 7.171366 6.928925 4.345221 0.000000 2.797334 6.428093 4.600768 7.004184 8.413251 3.444871 5.928031 9.546136 2.165324 3.933020 2.195346 1.093588 3.449886 2.602328 4.118301 6.998893 7.004156 8.612542 8.609657 4.622407 9.592191 10.521732 9.597116 2.474628 5.023999 0.000000 2.566174 4.728735 4.675973 6.717536 7.539207 3.443904 5.182997 9.037063 3.903099 2.175647 2.164049 3.430753 1.094357 4.037710 4.778688 7.121006 7.119574 7.388867 7.393119 5.506095 9.380797 9.692406 9.378405 5.001192 2.522087 4.346158 0.000000 2.121404 7.919876 6.484333 8.920245 10.224967 5.161297 7.682317 11.468711 4.185364 5.105522 2.746658 2.838002 4.068462 1.110146 2.188408 9.077773 8.902512 10.245711 10.398912 6.690506 11.640422 12.383936 11.503952 4.703564 6.108715 2.350393 4.503863 0.000000 2.121333 7.928512 6.494848 8.931671 10.234531 5.170716 7.692423 11.479869 4.195854 5.112149 2.751764 2.847284 4.072607 1.110112 2.188473 8.912355 9.093119 10.407700 10.253213 6.702013 11.513688 12.393724 11.655392 4.715079 6.114597 2.359878 4.505229 1.802307 0.000000 3.383759 9.950680 8.713671 11.166279 12.418230 7.330730 9.853524 13.719845 6.439184 7.034292 4.600115 5.030745 5.770837 2.171199 1.105313 11.264945 11.264469 12.456321 12.458751 8.983354 13.848685 14.602682 13.848409 6.989238 7.945997 4.528973 5.843439 2.534434 2.534559 0.000000 2.662720 9.128594 8.218226 10.617069 11.744725 6.803441 9.210490 13.126718 6.184838 6.238408 4.002321 4.824533 4.890235 2.175752 1.103241 10.731621 10.876705 11.775437 11.644971 8.651019 13.265728 13.935249 13.383601 6.933349 7.021709 4.667179 4.732736 3.105210 2.533618 1.792742 0.000000 2.662484 9.120791 8.209630 10.607172 11.736090 6.795993 9.201756 13.116669 6.177458 6.232671 3.998517 4.818799 4.886472 2.175593 1.103237 10.867987 10.718730 11.633243 11.772119 8.641833 13.374671 13.926242 13.252573 6.925277 7.016276 4.662170 4.731126 2.533376 3.105129 1.792816 1.788525 0.000000 C12H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:8,15,5,14,4,9,10,12,13,6,11,7,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:32OO1NCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s3s4;s5;s6;s6;s1;s9s11;s10s11;s1;s14;s4;s4;s5;s5;s3;s8;s8;s8;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9843568 0.1730926 0.1644575 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= 7750 NPrTT= 39147 LenC2= 6510 LenP2D= 21138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.34D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.467172005414 -671.407436776392 0.059735229022 -671.668344598594 -0.260907822202 -671.702909701535 -0.034565102941 -671.803296312366 -0.100386610831 -671.810332485121 -0.007036172755 -671.811042449570 -0.000709964449 -671.811217187263 -0.000174737693 -671.811227034034 -0.000009846771 -671.811289571401 -0.000062537367 -671.811289132931 0.000000438470 -671.811289793734 -0.000000660803 -671.811289812607 -0.000000018872 -671.811289832774 -0.000000020167 -671.811289835696 -0.000000002922 -671.811289835779 -0.000000000083 -671.811289835786 -0.000000000007 -671.811289835796 -0.000000000010 -671.811289836 18 6.684293505050e+02 -3.400927301592e+03 1.142977097733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 402653184 MDV= 257681777 LenX= 257681777 LenY= 257647480 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023930. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.24D-15 1.01D-09 XBig12= 4.18D+02 1.53D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 1.45D+02 2.60D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 4.80D-01 7.13D-02. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 2.84D-04 1.47D-03. 59 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 2.79D-08 1.95D-05. 8 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 1.77D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 5.58D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 453 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.010 -3.234 135.251 -0.047 0.006 82.300 362.339 -12.830 290.188 -0.150 0.029 129.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1297S Fri Dec 1 12:55:46 2017 -18.78540 -18.73444 -14.04013 -10.00251 -9.95870 -9.95553 -9.94876 -9.91226 -9.90949 -9.90864 -9.89967 -9.89816 -9.89303 -9.89105 -9.88316 -0.96121 -0.94726 -0.85984 -0.77095 -0.71989 -0.70378 -0.67851 -0.66765 -0.63009 -0.58699 -0.55902 -0.55578 -0.52448 -0.51051 -0.48821 -0.47064 -0.43471 -0.42836 -0.42482 -0.41172 -0.39549 -0.37740 -0.37584 -0.37519 -0.36138 -0.35129 -0.35077 -0.34388 -0.33716 -0.33497 -0.31342 -0.31295 -0.30823 -0.29646 -0.28599 -0.28355 -0.27697 -0.23936 -0.22609 -0.20102 -0.17530 -0.04253 -0.03717 0.00548 0.04472 0.05937 0.08279 0.08445 0.09031 0.10784 0.11038 0.11050 0.12803 0.14323 0.14807 0.15430 0.15976 0.16144 0.16263 0.16549 0.17029 0.17861 0.18126 0.18381 0.18776 0.19473 0.20279 0.21772 0.22558 0.22752 0.23337 0.25948 0.26027 0.26950 0.27058 0.27222 0.28377 0.28494 0.29408 0.30368 0.30484 0.30574 0.31296 0.31854 0.33028 0.33103 0.33974 0.35184 0.36182 0.36403 0.38181 0.38679 0.39754 0.40032 0.41268 0.41685 0.42603 0.43309 0.44692 0.45939 0.46527 0.47986 0.49170 0.50111 0.50877 0.52186 0.54754 0.57930 0.59337 0.60707 0.61801 0.64082 0.66182 0.67403 0.72238 0.74396 0.79282 0.80923 0.81817 0.83242 0.84169 0.86419 0.87948 0.90443 0.92385 0.92818 0.93441 0.95477 0.97841 0.98702 1.00672 1.02770 1.04093 1.05306 1.06500 1.06898 1.07511 1.07824 1.08619 1.09729 1.12229 1.14478 1.15920 1.19232 1.22328 1.24372 1.27901 1.32489 1.35118 1.40592 1.44888 1.48614 1.70808 1.80677 22.28854 22.43843 22.50019 22.54332 22.55502 22.57825 22.62745 22.62789 22.63367 22.66609 22.71251 22.77792 31.50656 41.55735 41.57043 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.265180 -0.256266 -0.451720 -0.542085 -0.334449 0.482278 0.201181 -0.687811 -0.463098 -0.328963 0.342210 -0.331168 -0.370947 -0.243494 -0.685040 0.225945 0.226414 0.222544 0.221959 0.304667 0.204822 0.223796 0.204939 0.215017 0.309585 0.244130 0.249396 0.205127 0.205372 0.205593 0.232636 0.232610 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.265180 -0.256266 -0.147053 -0.089726 0.110055 0.482278 0.201181 -0.054254 -0.248081 -0.019377 0.342210 -0.087039 -0.121551 0.167006 -0.014202 0.00000 3.61486518e-01 -1.94063767e+00 1.78777620e-03 2.47009984e+02 -3.23406227e+00 1.35250580e+02 -4.67760154e-02 6.14995645e-03 8.22997856e+01 -40.9963 -5.8701 -1.5995 -0.0005 0.0005 0.0010 12.7038 27.7735 49.2406 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -40.0538 27.5882 49.2370 69.3038 69.4643 99.6067 114.6164 135.1834 184.0111 194.0798 225.0953 246.4418 247.6335 321.2949 344.3987 368.8513 376.2434 415.0043 429.8721 518.8789 563.2476 563.9663 625.3436 634.3842 701.7617 721.6794 739.6015 747.2077 795.7575 823.4999 828.7031 852.8660 872.9957 898.0571 902.7495 916.3643 947.3952 987.7767 999.3114 1038.1791 1053.6687 1091.9955 1111.2921 1115.8062 1123.2496 1135.0991 1169.3946 1181.4139 1216.3131 1223.2092 1258.4117 1267.0883 1281.4761 1291.0871 1305.4072 1351.9353 1359.0503 1374.3615 1391.1644 1399.4138 1421.2106 1444.5271 1461.0064 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