Gaussian 09 GINC-KIMIK2063 CBGUSER 000274869 EM64L-G09RevD.01 9-Mar-2018 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 210.1665999999999 0 1 AuxInfo=1/0/N:17,12,14,15,9,11,13,8,7,16,10,5,3,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s3;s4;s5;s7;s6;s2;s8s10;s9;s11s14;s1s10;s16;s7;s8;s9;s11;s12;s12;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14291.inp" -scrdir="/scratch/" chk=000274869.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 000274869 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 16 14 12 12 12 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 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 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 0 2 0 0 0 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 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 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 16 17 17 17 16 4 6 12 4 5 7 8 6 9 11 10 18 13 19 14 20 13 16 15 21 22 23 24 25 15 26 27 17 28 29 30 1.2159 1.4052 1.4199 1.4666 1.444 1.4513 1.392 1.4049 1.4386 1.3956 1.3999 1.3995 1.0895 1.3874 1.0847 1.395 1.0876 1.4179 1.489 1.3937 1.0846 1.1039 1.1058 1.1058 1.0969 1.4078 1.0883 1.09 1.5043 1.0968 1.0968 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 4 4 5 2 2 3 3 3 6 2 2 5 3 3 10 4 4 13 5 5 14 7 7 13 6 6 15 2 2 2 22 22 23 8 8 10 9 9 15 11 11 14 1 1 10 16 16 16 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 12 12 5 7 7 3 8 8 6 9 9 5 11 11 10 18 18 13 19 19 14 20 20 13 16 16 15 21 21 22 23 24 23 24 24 10 25 25 15 26 26 14 27 27 10 17 17 28 29 30 29 30 30 108.7736 126.5021 124.7242 107.0726 119.7749 133.1525 108.6315 130.1451 121.2234 107.0388 133.5121 119.4491 108.4836 129.8 121.7165 119.0472 119.5207 121.4321 117.4582 121.3595 121.1823 118.7295 120.3248 120.9457 120.4152 122.5975 116.9873 117.2994 121.3758 121.3248 111.0035 110.6981 110.6893 107.9569 107.948 108.4363 122.0811 120.0074 117.9115 121.214 119.6688 119.1172 121.5915 119.3695 119.0391 121.2553 120.5309 118.2138 111.895 111.9018 110.4867 108.1236 107.096 107.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 D75 D76 6 6 12 12 4 4 12 12 4 4 4 6 6 6 5 5 7 7 4 4 7 7 4 4 5 5 2 2 3 3 3 3 9 9 3 3 6 6 2 2 5 5 3 3 18 18 4 4 19 19 5 5 20 20 7 7 16 16 7 7 13 13 6 6 21 21 9 9 26 26 1 1 1 10 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 16 16 4 4 4 4 6 6 6 6 12 12 12 12 12 12 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 17 17 3 8 3 8 5 11 5 11 22 23 24 22 23 24 2 8 2 8 6 9 6 9 10 18 10 18 13 19 13 19 2 11 2 11 14 20 14 20 15 21 15 21 13 16 13 16 10 25 10 25 15 26 15 26 8 25 8 25 1 17 1 17 14 27 14 27 11 27 11 27 28 29 30 28 29 30 -0.0163 179.9918 -179.9669 0.0411 0.0162 -179.9882 179.968 -0.0364 -0.2993 119.5745 -120.1562 179.7575 -60.3687 59.9006 0.01 -179.9972 -179.9901 0.0027 -0.0001 179.9981 -179.9999 -0.0016 -0.0011 179.9986 179.9986 -0.0017 179.9883 -0.0124 -0.0028 179.9965 -0.0097 179.9942 179.9917 -0.0043 -179.9968 0.0038 0.0013 -179.9981 -179.9907 0.0106 0.0044 -179.9943 -0.0001 179.9998 -179.9998 0.0001 0.0016 -179.9984 -179.9978 0.0023 0.0014 -179.999 -179.9992 0.0004 -0.0001 179.9998 179.9999 -0.0001 -179.981 0.0218 0.019 -179.9783 -0.0016 179.999 179.997 -0.0023 -0.0013 179.998 179.9991 -0.0015 -119.2118 119.2609 0.0219 60.7855 -60.7418 -179.9808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7490 LenP2D= 25166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.99D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00709 0.00791 0.00811 0.00911 0.01230 0.01591 0.01613 0.01644 0.01748 0.01769 0.01773 0.01810 0.01983 0.02048 0.02059 0.02085 0.02086 0.02133 0.02140 0.02143 0.02147 0.02151 0.02154 0.07280 0.07307 0.07420 0.07433 0.14750 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16066 0.16749 0.20683 0.22017 0.22483 0.22637 0.23818 0.24553 0.24672 0.25000 0.25000 0.25007 0.25083 0.26525 0.31272 0.32097 0.33044 0.33052 0.33262 0.33644 0.34038 0.34056 0.34099 0.34373 0.34819 0.34906 0.35027 0.35116 0.35439 0.35499 0.35908 0.36194 0.37968 0.41277 0.41709 0.42126 0.42304 0.42950 0.43667 0.45284 0.45517 0.45719 0.46254 0.46924 0.49059 0.76140 RFO step: Lambda=-1.00934303D-06. 1 2 0.00051369 0.00000041 0.00000042 0.00000020 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 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 D71 D72 D73 D74 D75 D76 2.39885 2.65086 2.66630 2.76290 2.72502 2.75719 2.66157 2.67471 2.71529 2.67129 2.66538 2.68179 2.06939 2.65197 2.06874 2.66803 2.07059 2.70669 2.82927 2.66930 2.06903 2.07908 2.08995 2.08988 2.06916 2.68883 2.06961 2.07060 2.88858 2.09014 2.09014 2.07955 1.89864 2.21652 2.16803 1.86465 2.08832 2.33022 1.89904 2.26586 2.11829 1.86081 2.33980 2.08257 1.90164 2.25009 2.13145 2.08710 2.09302 2.10306 2.05733 2.12767 2.09818 2.07679 2.10739 2.09900 2.08758 2.13695 2.05866 2.05032 2.12619 2.10667 1.91607 1.93555 1.93506 1.88996 1.88975 1.89625 2.12775 2.10962 2.04581 2.10903 2.09064 2.08351 2.11620 2.08291 2.08407 2.11185 2.09578 2.07555 1.93821 1.93823 1.90091 1.87698 1.90449 1.90449 -0.00019 3.14156 -3.14138 0.00037 0.00016 3.14147 3.14136 -0.00051 -0.00514 2.08266 -2.09236 3.13692 -1.05846 1.04970 0.00014 -3.14159 -3.14130 0.00016 -0.00004 -3.14144 3.14137 -0.00003 0.00001 3.14157 -3.14139 0.00018 3.14123 -0.00037 -0.00019 3.14139 -0.00007 -3.14141 3.14136 0.00002 3.14127 -0.00029 -0.00010 3.14152 -3.14121 0.00047 0.00007 -3.14144 -0.00013 3.14139 3.14149 -0.00018 0.00006 -3.14151 -3.14151 0.00010 0.00009 -3.14153 -3.14153 0.00003 0.00009 -3.14152 -3.14143 0.00014 -3.14151 -0.00001 0.00001 3.14151 -0.00008 3.14159 3.14143 -0.00009 0.00000 3.14152 -3.14157 -0.00005 -2.09779 2.09766 -0.00007 1.04390 -1.04384 -3.14157 0.00011 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0.00000 -0.00039 0.00039 -0.00010 -0.00010 -0.00015 0.00000 0.00018 0.00018 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00005 -0.00001 -0.00008 0.00006 -0.00001 0.00006 -0.00013 0.00039 0.00018 0.00033 -0.00028 -0.00029 -0.00001 0.00028 -0.00008 -0.00020 0.00014 0.00005 -0.00020 -0.00005 -0.00001 -0.00002 -0.00003 -0.00106 0.00009 -0.00007 0.00002 0.00004 0.00004 0.00016 -0.00010 -0.00001 -0.00005 -0.00003 0.00002 0.00002 0.00005 -0.00016 -0.00003 0.00019 0.00004 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0.00000 -0.00001 0.00061 -0.00073 -0.00005 0.00058 -0.00076 -0.00008 0.00044 -0.00011 0.00041 0.00018 0.00028 -0.00023 -0.00034 -0.00004 0.00024 -0.00013 -0.00020 0.00015 0.00002 -0.00025 -0.00009 -0.00006 -0.00006 -0.00001 -0.00146 0.00004 -0.00011 0.00002 0.00003 0.00003 0.00013 -0.00015 -0.00003 -0.00007 -0.00013 -0.00001 -0.00001 -0.00005 -0.00015 -0.00001 0.00016 0.00004 -0.00004 0.00000 0.00011 -0.00007 -0.00004 -0.00001 -0.00013 0.00014 0.00001 0.00017 -0.00018 0.00006 0.00005 -0.00011 0.00004 -0.00034 0.00030 -0.00003 -0.00003 0.00006 -0.00005 -0.00047 0.00053 0.00000 -0.00029 0.00029 0.00010 0.00007 0.00007 -0.00010 -0.00010 -0.00005 0.00003 0.00014 -0.00017 -0.00009 0.00001 0.00007 0.00015 0.00006 -0.00021 -0.00028 -0.00047 0.00075 0.00133 0.00130 -0.00073 -0.00043 -0.00077 -0.00077 -0.00004 -0.00001 -0.00006 -0.00003 0.00001 0.00003 0.00003 0.00005 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00005 0.00003 0.00002 0.00000 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00004 0.00002 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00053 -0.00068 -0.00006 0.00050 -0.00071 -0.00009 2.39929 2.65075 2.66671 2.76308 2.72530 2.75696 2.66123 2.67466 2.71554 2.67116 2.66518 2.68194 2.06941 2.65172 2.06866 2.66796 2.07053 2.70668 2.82781 2.66934 2.06892 2.07911 2.08998 2.08991 2.06928 2.68868 2.06958 2.07054 2.88845 2.09013 2.09013 2.07950 1.89849 2.21651 2.16819 1.86469 2.08827 2.33022 1.89915 2.26579 2.11825 1.86080 2.33967 2.08272 1.90165 2.25026 2.13127 2.08716 2.09307 2.10295 2.05737 2.12733 2.09848 2.07676 2.10736 2.09907 2.08753 2.13647 2.05918 2.05032 2.12590 2.10696 1.91617 1.93562 1.93513 1.88986 1.88965 1.89620 2.12779 2.10976 2.04564 2.10895 2.09065 2.08359 2.11635 2.08297 2.08386 2.11157 2.09532 2.07630 1.93954 1.93953 1.90019 1.87655 1.90372 1.90372 -0.00023 3.14154 -3.14143 0.00034 0.00017 3.14150 3.14139 -0.00046 -0.00513 2.08265 -2.09234 3.13691 -1.05850 1.04970 0.00019 -3.14156 -3.14128 0.00015 -0.00009 -3.14147 3.14136 -0.00002 0.00001 3.14158 -3.14143 0.00014 3.14121 -0.00038 -0.00019 3.14141 -0.00005 -3.14140 3.14137 0.00002 3.14126 -0.00029 -0.00010 3.14153 -3.14123 0.00045 0.00007 -3.14143 -0.00013 3.14139 3.14149 -0.00018 0.00007 -3.14150 -3.14153 0.00009 0.00009 -3.14152 -3.14154 0.00003 0.00009 -3.14153 -3.14143 0.00013 -3.14149 0.00003 0.00003 3.14156 -0.00008 3.14158 3.14142 -0.00010 0.00000 3.14152 -3.14157 -0.00005 -2.09726 2.09698 -0.00013 1.04440 -1.04455 3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000380 0.000055 0.002748 0.000514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.096741e-06 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 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 16 17 17 17 16 4 6 12 4 5 7 8 6 9 11 10 18 13 19 14 20 13 16 15 21 22 23 24 25 15 26 27 17 28 29 30 1.2694 1.4028 1.4109 1.4621 1.442 1.459 1.4084 1.4154 1.4369 1.4136 1.4105 1.4191 1.0951 1.4034 1.0947 1.4119 1.0957 1.4323 1.4972 1.4125 1.0949 1.1002 1.106 1.1059 1.095 1.4229 1.0952 1.0957 1.5286 1.1061 1.1061 1.1005 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0004|-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 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 4 4 6 4 4 5 2 2 3 3 3 6 2 2 5 3 3 10 4 4 13 5 5 14 7 7 13 6 6 15 2 2 2 22 22 23 8 8 10 9 9 15 11 11 14 1 1 10 16 16 16 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 12 12 5 7 7 3 8 8 6 9 9 5 11 11 10 18 18 13 19 19 14 20 20 13 16 16 15 21 21 22 23 24 23 24 24 10 25 25 15 26 26 14 27 27 10 17 17 28 29 30 29 30 30 108.7839 126.9972 124.2189 106.8366 119.6518 133.5116 108.807 129.824 121.3691 106.6166 134.0607 119.3227 108.9559 128.9208 122.1233 119.5821 119.9215 120.4965 117.8764 121.9067 120.2169 118.9912 120.7448 120.264 119.6096 122.4381 117.9523 117.4748 121.8216 120.7036 109.7829 110.8989 110.8708 108.2868 108.2744 108.6469 121.9112 120.8726 117.2163 120.8387 119.7849 119.3764 121.2493 119.342 119.4086 121.0003 120.0796 118.9201 111.0513 111.0524 108.9143 107.5429 109.1193 109.1191 -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 = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 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 D71 D72 D73 D74 D75 6 6 12 12 4 4 12 12 4 4 4 6 6 6 5 5 7 7 4 4 7 7 4 4 5 5 2 2 3 3 3 3 9 9 3 3 6 6 2 2 5 5 3 3 18 18 4 4 19 19 5 5 20 20 7 7 16 16 7 7 13 13 6 6 21 21 9 9 26 26 1 1 1 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 16 4 4 4 4 6 6 6 6 12 12 12 12 12 12 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 17 3 8 3 8 5 11 5 11 22 23 24 22 23 24 2 8 2 8 6 9 6 9 10 18 10 18 13 19 13 19 2 11 2 11 14 20 14 20 15 21 15 21 13 16 13 16 10 25 10 25 15 26 15 26 8 25 8 25 1 17 1 17 14 27 14 27 11 27 11 27 28 29 30 28 29 -0.0109 179.9979 -179.9875 0.0213 0.0093 179.9933 179.9867 -0.0293 -0.2944 119.3277 -119.8836 179.7323 -60.6455 60.1432 0.0083 -179.9997 -179.9832 0.0089 -0.0026 -179.9912 179.9872 -0.0014 0.0003 179.9988 -179.9883 0.0101 179.9795 -0.0214 -0.0107 179.9884 -0.004 -179.9893 179.9866 0.0013 179.9816 -0.0165 -0.0058 179.9961 -179.9783 0.0269 0.0038 -179.991 -0.0073 179.9884 179.9943 -0.01 0.0036 -179.9951 -179.9955 0.0058 0.0052 -179.9963 -179.9966 0.0019 0.0054 -179.9959 -179.9905 0.0082 -179.995 -0.0006 0.0007 179.9951 -0.0045 179.9998 179.9904 -0.0053 0.0 179.9957 -179.9985 -0.0028 -120.1944 120.1869 -0.004 59.8111 -59.8076 -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|-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 0 210.1665999999999 AuxInfo=1/0/N:17,12,14,15,9,11,13,8,7,16,10,5,3,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s3;s4;s5;s7;s6;s2;s8s10;s9;s11s14;s1s10;s16;s7;s8;s9;s11;s12;s12;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.376640 0.000000 4.766624 2.314355 0.000000 4.972138 1.405236 1.443964 0.000000 6.170656 2.319648 1.451274 2.328452 0.000000 6.999438 1.419877 2.323636 2.296739 1.438596 0.000000 3.630487 3.623306 1.391960 2.453331 2.609029 3.700843 0.000000 4.159774 2.548383 2.482361 1.404936 3.667823 3.675582 2.863497 0.000000 6.986412 3.632291 2.615906 3.710435 1.395613 2.447752 3.364186 5.011177 0.000000 2.360981 4.174269 2.405789 2.788682 3.820595 4.657491 1.399500 2.454612 4.733551 0.000000 8.386766 2.553557 3.661622 3.667716 2.479304 1.399946 5.000343 5.013302 2.860829 6.036036 0.000000 7.314681 1.466555 3.740293 2.564621 3.735643 2.557173 4.977854 3.185147 4.969604 5.303808 3.154057 0.000000 2.772398 3.744434 2.793191 2.386695 4.215073 4.631868 2.445075 1.387405 5.394112 1.417935 6.025677 4.555404 0.000000 8.356647 4.174325 3.817789 4.654122 2.401106 2.773588 4.726666 6.036214 1.394979 6.070323 2.445375 5.275361 6.606376 0.000000 8.965433 3.757183 4.216717 4.634209 2.795465 2.385747 5.389549 6.033932 2.442008 6.611704 1.393659 4.532588 6.866727 1.407813 0.000000 1.215871 5.663278 3.793107 4.275137 5.132477 6.095926 2.533987 3.778085 5.845295 1.489018 7.453961 6.768875 2.478694 7.229118 7.921289 0.000000 2.366371 6.514263 4.349690 5.210636 5.453277 6.649954 2.957803 5.021179 5.819862 2.568687 7.911592 7.773322 3.845779 7.207041 8.126439 1.504333 0.000000 3.996393 4.463373 2.149214 3.441919 2.923488 4.245417 1.089513 3.952992 3.213801 2.176222 5.402755 5.882982 3.441652 4.606214 5.520281 2.788834 2.613358 0.000000 4.807463 2.879222 3.472382 2.176373 4.503301 4.213893 3.948203 1.084715 5.886670 3.440328 5.432706 2.985811 2.158680 6.790065 6.598087 4.637373 5.975352 5.037703 0.000000 6.709458 4.479042 2.946151 4.269812 2.159479 3.440344 3.233661 5.428494 1.087598 4.629904 3.948408 5.885684 5.543283 2.165451 3.430575 5.514289 5.226198 2.736946 6.401561 0.000000 9.100295 2.878234 4.493312 4.198908 3.467680 2.171915 5.872736 5.426539 3.945405 6.786505 1.084579 2.941458 6.584256 3.432428 2.165700 8.245090 8.819702 6.374486 5.645851 5.032979 0.000000 6.927122 2.128351 4.086934 2.699948 4.432060 3.458834 5.135507 2.789884 5.760615 5.163608 4.225831 1.103890 4.165581 6.228174 5.586964 6.554845 7.717920 6.141810 2.246315 6.585205 4.043356 0.000000 8.004256 2.126047 4.334324 3.279246 4.153636 2.889106 5.597982 3.932546 5.270494 5.985739 3.175689 1.105840 5.274306 5.407819 4.529107 7.444362 8.410338 6.452142 3.711038 6.231854 2.769592 1.787221 0.000000 8.009851 2.125938 4.335963 3.282281 4.152471 2.886006 5.600735 3.937913 5.268174 5.990161 3.169370 1.105840 5.279835 5.403493 4.523099 7.449180 8.414401 6.454185 3.717334 6.230362 2.761300 1.787120 1.794224 0.000000 2.409520 4.681387 3.889230 3.391248 5.311280 5.674159 3.421225 2.156420 6.484651 2.160957 7.057221 5.295588 1.096866 7.703239 7.944033 2.631503 4.129519 4.327527 2.497681 6.594884 7.553765 4.718079 6.004201 6.010519 0.000000 9.088317 5.261903 4.744722 5.691101 3.389691 3.861616 5.491044 7.055062 2.152520 6.874438 3.418480 6.351331 7.534902 1.088313 2.158110 7.920512 7.717657 5.188136 7.844879 2.492982 4.315880 7.314330 6.446929 6.442385 8.628497 0.000000 10.055335 4.680836 5.305399 5.664583 3.885069 3.379301 6.474744 7.053699 3.417594 7.701618 2.149499 5.253279 7.934219 2.158630 1.089977 9.007691 9.180905 6.569107 7.554519 4.315846 2.492197 6.344453 5.126817 5.119806 9.004908 2.466466 0.000000 3.094978 6.490157 4.275287 5.266731 5.234130 6.489688 2.946732 5.251507 5.464934 2.881678 7.686926 7.801570 4.205338 6.822365 7.803357 2.167162 1.096814 2.414954 6.244748 4.807088 8.629535 7.837926 8.317072 8.510041 4.617763 7.270492 8.833022 0.000000 3.095298 6.489663 4.274608 5.266373 5.233273 6.489012 2.945959 5.251478 5.463858 2.881466 7.686210 7.801369 4.205439 6.821324 7.802474 2.167234 1.096800 2.413673 6.244863 4.805834 8.628925 7.836826 8.506773 8.321001 4.618134 7.269359 8.832137 1.776061 0.000000 2.507513 7.560731 5.435476 6.227714 6.554622 7.743667 4.045528 5.902981 6.893504 3.495852 9.012032 8.778900 4.630669 8.274283 9.219816 2.153078 1.101359 3.700817 6.788994 6.251545 9.914636 8.654467 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4.313583 5.306079 5.277703 6.527260 2.970588 5.295693 5.524544 2.905907 7.742307 7.839987 4.248213 6.899676 7.881218 2.185072 1.106052 2.420054 6.295948 4.876809 8.692085 7.857668 8.545414 8.358250 4.657581 7.356109 8.921228 1.784431 0.000000 2.522175 7.608851 5.488034 6.275560 6.618128 7.796342 4.081625 5.946641 6.980551 3.512561 9.084119 8.825583 4.663637 8.379670 9.320961 2.153613 1.100451 3.727074 6.834449 6.353150 9.990765 8.679993 9.470100 9.473571 4.721394 8.861086 10.381516 1.797685 1.797682 0.000000 0.9725405 0.2874535 0.2225055 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= 190 190 190 190 191 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7472 LenP2D= 25059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.33D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -708.162776706129 -708.179402252542 -0.016625546413 -708.368459477572 -0.189057225030 -708.382798034695 -0.014338557123 -708.450955097486 -0.068157062791 -708.453608380597 -0.002653283112 -708.454317389127 -0.000709008530 -708.454415779168 -0.000098390041 -708.454422419150 -0.000006639981 -708.454581881869 -0.000159462719 -708.454581847045 0.000000034824 -708.454582137817 -0.000000290772 -708.454582250871 -0.000000113054 -708.454582259538 -0.000000008667 -708.454582260201 -0.000000000663 -708.454582260245 -0.000000000044 -708.454582260240 0.000000000005 -708.454582260 17 7.055235306006e+02 -3.838239711258e+03 1.329086704270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86420082e+00 2.91873759e-01 1.00615134e-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 8 7 6 6 6 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 0.063551515 0.045555220 -0.000666165 -0.000680548 -0.000247111 0.000020690 -0.010149006 0.008720794 0.000020192 -0.010275835 -0.006729060 0.000114234 0.002685950 0.013186662 -0.000101770 0.014081634 0.004744069 -0.000124766 -0.002602335 -0.008396289 0.000065299 -0.008416935 0.004273948 0.000031144 0.005676279 -0.006069450 -0.000002639 0.009312189 0.000412509 -0.000063575 0.003188051 0.011368414 -0.000082023 -0.001133479 -0.001064404 0.000007828 0.011296661 0.006898603 -0.000114527 -0.006265670 -0.010123160 0.000104209 -0.011529359 -0.005244355 0.000112936 -0.051412580 -0.034595426 0.000529091 0.007806375 -0.015195291 0.000031581 0.001568274 -0.003522524 0.000006626 0.000797083 0.006817341 -0.000047261 0.002357074 -0.005077025 0.000011112 -0.004920701 0.005189394 -0.000001477 -0.000268332 -0.003366543 0.000021053 -0.000152794 0.000058747 -0.000246688 -0.000129035 0.000033615 0.000233499 -0.000112755 -0.002131610 0.000012869 -0.002082837 -0.004350498 0.000039324 -0.003954377 -0.000354504 0.000026984 -0.004801149 -0.001995529 -0.003910883 -0.004752751 -0.001954756 0.003998903 0.001319391 0.003158218 -0.000025800 0.063551515 0.011650823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.461857204641 -708.461860440899 -0.000003236258 -708.461845064614 0.000015376285 -708.461886727944 -0.000041663330 -708.461887530341 -0.000000802397 -708.461887611525 -0.000000081184 -708.461887628461 -0.000000016936 -708.461887629420 -0.000000000959 -708.461887629490 -0.000000000070 -708.461887629504 -0.000000000014 -708.461887629516 -0.000000000012 -708.461887630 11 7.048814717803e+02 -3.820351852550e+03 1.320498989903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 V V V V V V V V V -18.739879 -14.059821 -9.979468 -9.956031 -9.952097 -9.950196 -9.919173 -9.918839 -9.917891 -9.916323 -9.915773 -9.913859 -9.913477 -9.912788 -9.909959 -9.907884 -9.892481 -0.933804 -0.918349 -0.785538 -0.778820 -0.728323 -0.702575 -0.688533 -0.665458 -0.660294 -0.638307 -0.583512 -0.570748 -0.537084 -0.531010 -0.499508 -0.478619 -0.470248 -0.438573 -0.430852 -0.423192 -0.412306 -0.407759 -0.399557 -0.389822 -0.389618 -0.379075 -0.372907 -0.367952 -0.354058 -0.349624 -0.329405 -0.327261 -0.324120 -0.310800 -0.307170 -0.302723 -0.283505 -0.259256 -0.236527 -0.203463 -0.191020 -0.190192 -0.081003 -0.067508 -0.030299 -0.011839 0.017678 0.065618 0.073722 0.083906 0.090643 0.094662 0.104041 0.107226 0.119510 0.129982 0.130181 0.137913 0.141206 0.146422 0.156389 0.160783 0.174550 0.177175 0.183729 0.193843 0.205526 0.206536 0.208756 0.223110 0.231124 0.242165 0.247117 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15.953486 15.957246 15.953196 15.951989 15.953052 15.951933 15.954501 15.954750 15.955008 15.956359 15.953920 15.954707 15.956152 15.954713 2.614045 1.812274 1.577734 1.519305 1.539575 1.620815 1.624064 1.542650 1.683836 1.602467 1.536526 1.591958 1.519805 1.431264 1.436218 1.362800 1.475061 1.432910 1.041228 1.373645 1.419110 1.268305 1.277414 1.526303 1.013087 1.308181 1.241995 0.995641 1.339145 1.838813 1.417048 1.037024 1.646423 1.458792 1.362828 1.543327 1.429030 1.133056 1.234801 1.273578 2.346696 1.511426 1.814635 1.395195 1.543651 1.505057 1.794532 1.300184 1.326549 1.212054 1.212261 1.726277 1.107511 1.131062 1.257131 1.845035 1.276012 1.150320 1.102746 1.185236 1.068802 1.420700 1.524411 1.114010 1.347728 1.708003 1.491538 1.350908 1.369043 1.352252 1.241414 1.302108 1.587796 1.161438 1.437195 1.600280 1.755450 1.295559 1.324031 1.997288 1.792616 1.624248 1.316374 1.834478 1.575462 1.380535 1.354016 1.983478 1.694366 1.945655 2.211371 1.464057 1.636455 1.487128 2.236013 1.707270 2.055720 1.979755 2.123280 1.539253 2.346827 2.126359 1.445774 2.059715 1.496601 2.214974 2.477959 1.522343 2.365682 2.540376 1.552188 2.513029 1.568009 2.348212 2.203391 2.733494 2.710437 1.889396 2.878162 2.874531 2.040623 2.238235 2.587327 2.843144 2.487135 2.451672 2.640537 2.409052 2.435318 2.708964 2.849886 2.971916 2.884141 2.863403 2.793291 2.830122 2.866242 2.894069 2.941288 2.690675 2.819453 2.523778 2.829658 2.524628 2.961743 2.899647 2.785526 2.745358 2.633991 2.960399 2.647265 2.780231 2.767786 2.860419 2.850829 2.775986 2.852392 2.829849 2.948662 2.893121 4.199031 5.125530 57.411521 57.409486 57.411533 57.397387 57.405990 57.403262 57.407348 57.400165 57.401115 57.393827 57.400918 57.395830 57.396515 57.384774 57.384518 80.071169 105.844698 7.048814717803D+02 PT964.100S Fri Mar 9 13:10:30 2018 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 O N C C C 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 -0.198948 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0.24217 0.24712 0.25463 0.25724 0.26423 0.26592 0.27236 0.28785 0.28964 0.30169 0.30433 0.31537 0.31698 0.33005 0.33884 0.34306 0.34519 0.34785 0.35687 0.36550 0.36891 0.37373 0.37759 0.37881 0.39060 0.39586 0.40484 0.41359 0.41654 0.42323 0.43087 0.44026 0.44805 0.45222 0.46337 0.47584 0.49040 0.49832 0.50584 0.51772 0.53167 0.55493 0.57985 0.59165 0.60029 0.60861 0.62473 0.63844 0.64611 0.65729 0.66861 0.67220 0.69966 0.73505 0.75186 0.77491 0.77989 0.82475 0.85135 0.87193 0.88060 0.91288 0.92595 0.94117 0.95173 0.97029 0.97746 0.98957 1.01485 1.02404 1.04570 1.05206 1.06696 1.07966 1.11038 1.11313 1.11708 1.12902 1.15651 1.17567 1.18406 1.21831 1.23218 1.26337 1.26818 1.32498 1.39111 1.43485 1.45815 1.52446 1.67491 22.26602 22.44931 22.50432 22.52794 22.56092 22.57533 22.60666 22.61423 22.63479 22.65918 22.67787 22.72088 22.74821 22.77277 22.81673 31.53563 41.55458 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85916 0.97553 0.86686 1.15128 1.25507 0.95752 0.29489 0.37979 0.36311 1.15911 0.83108 0.81654 0.72231 0.96585 0.96562 1.16852 0.10415 0.07693 0.42054 1.17426 0.81375 0.74617 0.45227 0.92625 0.89366 0.81704 -0.12706 -0.14124 0.22941 1.17436 0.81383 0.76347 0.33522 0.84438 0.93368 0.80505 -0.03601 -0.07226 0.20203 1.17428 0.81379 0.74785 0.45481 0.89840 0.92231 0.81159 -0.12768 -0.09804 0.22596 1.17434 0.81383 0.76036 0.33554 0.93592 0.83576 0.81982 -0.11094 0.00875 0.21078 1.17435 0.81385 0.74617 0.61448 0.92084 0.94710 0.74926 0.11086 0.20283 0.24371 1.17430 0.81410 0.74365 0.53814 0.90745 0.93584 0.79725 0.02384 0.16348 0.26331 1.17437 0.81403 0.74977 0.55945 0.92560 0.92850 0.76077 0.10664 0.13170 0.24252 1.17434 0.81392 0.74945 0.46358 0.90029 0.90844 0.80267 -0.17506 -0.22079 0.24019 1.17431 0.81411 0.74504 0.54344 0.90829 0.93443 0.79400 0.07967 0.10005 0.26629 1.17421 0.81438 0.73253 0.71926 0.94581 0.79389 0.96208 0.19739 0.10494 0.20909 1.17440 0.81400 0.75355 0.58444 0.94836 0.92059 0.73147 0.14099 0.09346 0.22025 1.17439 0.81415 0.75174 0.52942 0.90833 0.92912 0.77107 0.00035 0.11916 0.25580 1.17442 0.81414 0.75434 0.54257 0.93790 0.90507 0.75585 0.12855 -0.03605 0.24789 1.17465 0.81383 0.79048 0.36218 0.88331 0.90485 0.66212 0.07147 0.07832 0.18253 1.17420 0.81426 0.72620 0.71708 0.94596 0.87159 0.91798 0.26376 0.16225 0.20131 0.51673 0.23369 0.51532 0.25317 0.51588 0.24851 0.51548 0.24393 0.51202 0.24658 0.50957 0.24760 0.50958 0.24768 0.50902 0.21201 0.51572 0.25857 0.51571 0.25903 0.50564 0.25746 0.50564 0.25745 0.50614 0.23328 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 O N C C C 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 -0.235754 -0.230653 0.215481 0.236256 0.176725 0.215834 -0.523460 -0.361365 -0.393352 0.342959 -0.359643 -0.653585 -0.381515 -0.253533 -0.224662 0.076252 -0.794582 0.249582 0.231510 0.235610 0.240591 0.241402 0.242831 0.242737 0.278967 0.225712 0.225259 0.236900 0.236911 0.260585 0.00000 -2.00120105e+00 2.79594793e-01 1.16089795e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0865 0.7107 0.0295 5.1360 -113.4893 -78.8682 -104.3130 -10.7543 0.1224 -0.0762 -14.5991 20.0219 -5.4228 -10.7543 0.1224 -0.0762 -183.1662 19.3409 -0.0024 -7.6792 -17.9916 1.5282 9.0117 2.3721 0.0299 0.2407 -5195.0247 -1378.8682 -125.9151 -53.8153 17.9784 51.2535 2.6130 15.9655 4.4263 -896.7709 -840.8206 -293.1971 0.6602 3.6827 -2.8419 0 -708.4618876 4.108E-9 1.021E-4 -10.8540859,14.8858239,-4.0317381,-7.9955913,0.0909703,-0.0566841 C01 [X(C15H13N1O1)] -2.0012011 0.2795948 0.011609 @ 0.000090965 0.000064790 -0.000000074 0.000144452 0.000093479 -0.000002876 0.000052838 -0.000226426 0.000004357 -0.000069169 0.000133984 -0.000001956 0.000079882 -0.000095273 -0.000001227 -0.000223171 0.000006374 0.000003215 -0.000163109 0.000029249 0.000000976 0.000158650 -0.000024614 -0.000002087 0.000025619 0.000013688 -0.000001268 0.000488674 0.000040367 -0.000004061 0.000013256 -0.000019504 -0.000000866 0.000011656 0.000017014 0.000001418 -0.000199770 -0.000011002 0.000000984 -0.000053996 0.000014542 -0.000000056 0.000064803 -0.000037967 -0.000000245 -0.000437479 -0.000057812 0.000004863 -0.000204093 0.000328923 -0.000004536 0.000004139 -0.000007482 0.000000179 -0.000056893 -0.000032033 0.000001082 0.000000191 0.000022694 0.000000110 0.000062385 0.000000100 -0.000000420 -0.000004918 0.000017017 -0.000000265 -0.000006045 0.000014479 -0.000007557 -0.000006379 0.000014564 0.000007448 0.000045941 0.000014555 -0.000000009 0.000005914 0.000007995 -0.000000034 0.000024084 -0.000021299 -0.000000139 0.000077853 -0.000136928 0.000032961 0.000077684 -0.000135955 -0.000030045 -0.000003967 -0.000027521 0.000000127 210.1665999999999 AuxInfo=1/0/N:17,12,14,15,9,11,13,8,7,16,10,5,3,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s3;s4;s5;s7;s6;s2;s8s10;s9;s11s14;s1s10;s16;s7;s8;s9;s11;s12;s12;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000274869 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:17,12,14,15,9,11,13,8,7,16,10,5,3,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s3;s4;s5;s7;s6;s2;s8s10;s9;s11s14;s1s10;s16;s7;s8;s9;s11;s12;s12;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15071.inp" -scrdir="/scratch/" chk=000274869-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 000274869 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 16 14 12 12 12 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 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 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 0 2 0 0 0 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 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| 0.000508 0.000107 0.009439 0.002150 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.788825e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1086.5095316316 196 460 196 59 59 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 30 30 30 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 0 210.1665999999999 AuxInfo=1/0/N:17,12,14,15,9,11,13,8,7,16,10,5,3,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s3;s4;s5;s7;s6;s2;s8s10;s9;s11s14;s1s10;s16;s7;s8;s9;s11;s12;s12;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.456617 0.000000 4.854057 2.313315 0.000000 5.054968 1.402775 1.442017 0.000000 6.266877 2.317862 1.459043 2.329597 0.000000 7.081893 1.410943 2.322161 2.287612 1.436871 0.000000 3.702140 3.636703 1.408444 2.464287 2.634812 3.716930 0.000000 4.231263 2.552301 2.491515 1.415393 3.681488 3.675244 2.875635 0.000000 7.106028 3.644718 2.644921 3.730822 1.413584 2.460127 3.411798 5.045854 0.000000 2.410542 4.207291 2.443592 2.822499 3.866401 4.691863 1.419140 2.479115 4.800971 0.000000 8.482621 2.545715 3.674663 3.665828 2.491846 1.410458 5.033145 5.016869 2.879392 6.084162 0.000000 7.392253 1.462064 3.736762 2.563947 3.726079 2.539399 4.989046 3.190092 4.969584 5.335047 3.121254 0.000000 2.827922 3.767363 2.822210 2.414583 4.251164 4.653772 2.464573 1.403360 5.453014 1.432320 6.055845 4.577106 0.000000 8.491419 4.196110 3.860286 4.685168 2.434373 2.801610 4.789624 6.080084 1.411858 6.152585 2.470845 5.277585 6.677083 0.000000 9.092012 3.771074 4.253547 4.656692 2.826420 2.413087 5.447814 6.065340 2.465258 6.687460 1.412534 4.520720 6.926327 1.422868 0.000000 1.269418 5.704436 3.834606 4.318117 5.181144 6.135485 2.556337 3.819696 5.914065 1.497184 7.508151 6.811530 2.510669 7.313975 8.001836 0.000000 2.427553 6.573878 4.409311 5.271563 5.518085 6.708311 3.000872 5.084021 5.900364 2.606055 7.986825 7.833735 3.902769 7.304743 8.224545 1.528571 0.000000 4.057208 4.486179 2.172921 3.459592 2.961241 4.275049 1.095074 3.970708 3.274261 2.188715 5.453060 5.902334 3.462261 4.684027 5.595651 2.796315 2.635092 0.000000 4.871352 2.896169 3.493010 2.199931 4.527776 4.224500 3.970282 1.094734 5.930712 3.467775 5.441378 3.003096 2.171227 6.841378 6.634523 4.681856 6.043187 5.065350 0.000000 6.845232 4.504737 2.990283 4.306297 2.186875 3.461827 3.296878 5.481785 1.095711 4.712717 3.975049 5.900544 5.620478 2.180193 3.457650 5.597262 5.316369 2.812369 6.464088 0.000000 9.196864 2.879056 4.513795 4.203070 3.490411 2.194697 5.911593 5.430735 3.974251 6.838183 1.094884 2.908174 6.614906 3.463927 2.184802 8.303843 8.901637 6.431488 5.651362 5.069880 0.000000 6.981759 2.106405 4.064974 2.679947 4.408940 3.428478 5.125571 2.773307 5.751119 5.171618 4.187878 1.100204 4.164631 6.224005 5.570401 6.578416 7.759885 6.139389 2.243487 6.591254 4.006378 0.000000 8.080862 2.124706 4.331849 3.278805 4.144995 2.875678 5.610101 3.936287 5.268552 6.017021 3.142309 1.105951 5.294907 5.406311 4.512939 7.486436 8.470419 6.473093 3.724786 6.243535 2.732870 1.788060 0.000000 8.085874 2.124329 4.332882 3.281432 4.143152 2.872026 5.612187 3.941409 5.265405 6.020837 3.135290 1.105914 5.300028 5.401069 4.506064 7.490528 8.473510 6.474416 3.731153 6.241210 2.724113 1.787891 1.796748 0.000000 2.446274 4.706616 3.916214 3.420734 5.345546 5.695498 3.436954 2.178370 6.541557 2.164487 7.085579 5.323821 1.094951 7.772032 8.001565 2.657868 4.180055 4.342284 2.516170 6.670328 7.582143 4.728821 6.030586 6.036551 0.000000 9.232746 5.290517 4.794526 5.729298 3.428963 3.896638 5.562212 7.107013 2.174619 6.964941 3.453359 6.360140 7.614386 1.095189 2.180100 8.013756 7.822397 5.275000 7.904049 2.508112 4.356131 7.316971 6.451692 6.446194 8.706167 0.000000 10.187714 4.695487 5.347259 5.688721 3.921983 3.410237 6.540044 7.085153 3.449960 7.782831 2.170874 5.237808 7.996006 2.180883 1.095716 9.095127 9.288292 6.654492 7.588427 4.351792 2.508540 6.325144 5.105814 5.097960 9.064144 2.498143 0.000000 3.158647 6.528562 4.313716 5.306268 5.277920 6.527568 2.970614 5.295807 5.524792 2.905916 7.742711 7.840299 4.248257 6.900063 7.881666 2.185059 1.106054 2.419966 6.296042 4.876935 8.692490 7.859084 8.355556 8.547738 4.657586 7.356513 8.921722 0.000000 3.158617 6.528234 4.313584 5.306080 5.277703 6.527261 2.970588 5.295693 5.524544 2.905907 7.742307 7.839987 4.248213 6.899676 7.881218 2.185072 1.106053 2.420054 6.295948 4.876809 8.692085 7.857668 8.545415 8.358250 4.657582 7.356109 8.921228 1.784432 0.000000 2.522175 7.608851 5.488034 6.275560 6.618128 7.796342 4.081625 5.946641 6.980551 3.512560 9.084119 8.825583 4.663637 8.379670 9.320961 2.153613 1.100451 3.727074 6.834449 6.353150 9.990764 8.679993 9.470100 9.473571 4.721395 8.861085 10.381515 1.797685 1.797683 0.000000 C15H13NO 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 0 210.1665999999999 AuxInfo=1/0/N:17,12,14,15,9,11,13,8,7,16,10,5,3,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:30O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s2s5;s3;s4;s5;s7;s6;s2;s8s10;s9;s11s14;s1s10;s16;s7;s8;s9;s11;s12;s12;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9725407 0.2874535 0.2225055 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= 8256 NPrTT= 42591 LenC2= 7472 LenP2D= 25059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.33D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -708.183149552865 -708.169808473436 0.013341079429 -708.366153341407 -0.196344867971 -708.371503371469 -0.005350030062 -708.442171789418 -0.070668417949 -708.459843920410 -0.017672130992 -708.461467374167 -0.001623453757 -708.461722421718 -0.000255047551 -708.461739563574 -0.000017141855 -708.461883685360 -0.000144121786 -708.461882629293 0.000001056066 -708.461884151055 -0.000001521762 -708.461884218011 -0.000000066955 -708.461884236342 -0.000000018332 -708.461884237767 -0.000000001425 -708.461884237915 -0.000000000148 -708.461884237926 -0.000000000011 -708.461884237918 0.000000000008 -708.461884238 18 7.048814614521e+02 -3.820351687393e+03 1.320498810071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202015. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.69D-15 1.08D-09 XBig12= 9.56D+02 2.04D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.69D-15 1.08D-09 XBig12= 2.09D+02 2.38D+00. 90 vectors produced by pass 2 Test12= 8.69D-15 1.08D-09 XBig12= 1.11D+00 1.09D-01. 90 vectors produced by pass 3 Test12= 8.69D-15 1.08D-09 XBig12= 3.51D-04 1.73D-03. 68 vectors produced by pass 4 Test12= 8.69D-15 1.08D-09 XBig12= 4.19D-08 2.69D-05. 13 vectors produced by pass 5 Test12= 8.69D-15 1.08D-09 XBig12= 9.62D-12 3.64D-07. 2 vectors produced by pass 6 Test12= 8.69D-15 1.08D-09 XBig12= 2.37D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 443 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.543 -13.380 188.565 -0.002 0.010 75.390 610.868 -41.730 392.602 -0.009 0.005 117.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1743S Fri Mar 9 13:17:58 2018 -18.73989 -14.05982 -9.97947 -9.95604 -9.95209 -9.95020 -9.91917 -9.91884 -9.91789 -9.91633 -9.91578 -9.91386 -9.91348 -9.91279 -9.90996 -9.90789 -9.89248 -0.93381 -0.91835 -0.78554 -0.77882 -0.72832 -0.70258 -0.68854 -0.66546 -0.66030 -0.63831 -0.58351 -0.57075 -0.53709 -0.53101 -0.49951 -0.47862 -0.47025 -0.43857 -0.43085 -0.42319 -0.41231 -0.40776 -0.39956 -0.38983 -0.38962 -0.37908 -0.37291 -0.36795 -0.35406 -0.34963 -0.32941 -0.32727 -0.32412 -0.31080 -0.30717 -0.30273 -0.28351 -0.25926 -0.23653 -0.20347 -0.19102 -0.19019 -0.08101 -0.06751 -0.03030 -0.01184 0.01767 0.06562 0.07372 0.08390 0.09064 0.09466 0.10404 0.10723 0.11951 0.12998 0.13018 0.13791 0.14120 0.14642 0.15640 0.16078 0.17455 0.17717 0.18375 0.19384 0.20552 0.20653 0.20875 0.22310 0.23110 0.24216 0.24712 0.25463 0.25724 0.26421 0.26591 0.27232 0.28781 0.28964 0.30169 0.30431 0.31538 0.31698 0.33005 0.33884 0.34305 0.34518 0.34784 0.35688 0.36550 0.36891 0.37374 0.37758 0.37880 0.39060 0.39585 0.40485 0.41359 0.41654 0.42323 0.43088 0.44024 0.44809 0.45221 0.46338 0.47584 0.49040 0.49832 0.50584 0.51773 0.53167 0.55491 0.57987 0.59166 0.60029 0.60862 0.62475 0.63844 0.64611 0.65729 0.66860 0.67220 0.69966 0.73507 0.75188 0.77490 0.77988 0.82473 0.85136 0.87193 0.88059 0.91287 0.92593 0.94116 0.95173 0.97029 0.97744 0.98955 1.01481 1.02403 1.04571 1.05201 1.06696 1.07965 1.11037 1.11313 1.11708 1.12901 1.15652 1.17567 1.18405 1.21831 1.23216 1.26336 1.26819 1.32496 1.39110 1.43485 1.45815 1.52447 1.67492 22.26602 22.44931 22.50432 22.52794 22.56092 22.57532 22.60665 22.61423 22.63479 22.65918 22.67787 22.72088 22.74821 22.77277 22.81673 31.53563 41.55458 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 O N C C C 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 -0.235769 -0.230595 0.215593 0.236014 0.176729 0.215919 -0.523605 -0.361297 -0.393406 0.343035 -0.359690 -0.653571 -0.381497 -0.253531 -0.224647 0.076292 -0.794621 0.249593 0.231522 0.235625 0.240603 0.241405 0.242825 0.242731 0.278970 0.225712 0.225260 0.236902 0.236912 0.260584 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 16 17 O N C C C C C C C C C C C C C C C -0.235769 -0.230595 0.215593 0.236014 0.176729 0.215919 -0.274011 -0.129775 -0.157781 0.343035 -0.119086 0.073391 -0.102527 -0.027819 0.000613 0.076292 -0.060223 0.00000 2.01252275e+00 1.80767335e-01 4.07502588e-05 2.98542877e+02 -1.33804476e+01 1.88565090e+02 -1.99091892e-03 9.64498276e-03 7.53904902e+01 -4.6148 -0.0004 0.0006 0.0007 3.2830 5.8569 53.0959 57.3193 73.3497 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 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 52.7484 57.3040 73.2836 121.1386 124.5024 135.9142 142.7944 191.6377 233.1915 254.3651 302.0457 314.8593 341.4743 425.3349 425.8290 451.6356 466.2201 534.8614 546.5294 571.0630 571.1848 590.1023 624.4844 645.3000 661.3600 719.9175 743.8297 756.2228 779.6873 826.8084 829.7391 850.6683 856.8032 909.5645 937.7767 942.7324 976.0646 982.9974 1003.6857 1019.7010 1025.8550 1046.2346 1071.5495 1119.7085 1123.6794 1128.9328 1149.6363 1169.2844 1224.0152 1253.7199 1263.7924 1307.5177 1324.1214 1360.8318 1366.8268 1396.1343 1406.4069 1434.1558 1447.0412 1449.6063 1463.5225 1465.6149 1472.6339 1475.9103 1487.0247 1505.1632 1561.9098 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