Gaussian 09 GINC-KIMIK2031 CBGUSER 000262482 EM64L-G09RevD.01 7-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 192.1298999999999 0 1 AuxInfo=1/0/N:13,10,11,7,8,14,6,15,5,9,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:25OO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s5;s5;s1;s7;s8;s2s3s9;s10s11;s4s9;s3s4;s6;s6;s7;s8;s10;s11;s13;s14;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11444.inp" -scrdir="/scratch/" chk=000262482.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262482 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 14 15 6 9 12 12 15 24 14 15 6 7 8 16 17 10 18 11 19 12 14 13 20 13 21 22 23 25 1.4728 1.3653 1.2186 1.4259 1.4141 1.0234 1.3953 1.3155 1.5014 1.4031 1.4018 1.105 1.1075 1.3972 1.0885 1.3976 1.0909 1.4795 1.3755 1.3991 1.0889 1.3983 1.0889 1.0883 1.0959 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 12 15 14 6 6 7 1 1 1 5 5 16 5 5 10 5 5 11 1 1 12 7 7 13 8 8 13 2 2 3 10 10 11 4 4 9 3 3 4 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 15 24 24 15 7 8 8 5 16 17 16 17 17 10 18 18 11 19 19 12 14 14 13 20 20 13 21 21 3 9 9 11 22 22 9 23 23 4 25 25 117.7725 121.6931 117.6757 120.6309 118.9327 119.3272 120.6239 120.0385 104.1496 108.4342 108.2573 113.6752 112.3631 109.6311 119.7618 120.3806 119.8575 119.8864 119.5834 120.5266 123.3934 115.6671 120.9354 120.2316 119.8131 119.955 120.1355 119.8266 120.0379 118.1953 128.3173 113.4871 119.9437 120.0009 120.0553 122.097 115.7157 122.1872 122.8531 116.975 120.1719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 15 15 24 24 12 12 24 24 15 15 14 14 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 18 18 5 5 19 19 1 1 14 14 1 1 12 12 7 7 20 20 8 8 21 21 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 9 9 12 12 12 12 15 15 15 15 14 14 15 15 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 5 16 17 12 14 2 9 2 9 4 25 4 25 9 23 3 25 1 16 17 1 16 17 10 18 10 18 11 19 11 19 13 20 13 20 13 21 13 21 2 3 2 3 4 23 4 23 11 22 11 22 10 22 10 22 178.1503 56.7816 -62.0911 5.0045 -175.7311 -179.8369 0.0162 0.3648 -179.7821 0.1885 -179.828 179.981 -0.0356 -0.267 179.8567 -0.0695 179.9476 -146.7851 -28.9704 96.2734 34.3891 152.2038 -82.5524 -178.4493 1.4478 0.3835 -179.7194 178.8675 -1.8204 0.0501 179.3622 -0.468 179.7182 179.6344 -0.1794 -0.4014 179.6857 -179.7069 0.3802 -1.2731 178.8919 179.4999 -0.3351 -178.8059 1.0623 0.4781 -179.6537 0.1185 -179.8041 179.932 0.0094 0.3182 -179.7593 -179.7691 0.1534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5475 LenP2D= 18594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.91D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00602 0.00821 0.01357 0.01436 0.01633 0.01788 0.01933 0.02044 0.02080 0.02104 0.02110 0.02114 0.02126 0.02137 0.02222 0.02268 0.02294 0.02472 0.04661 0.07192 0.07227 0.11528 0.13394 0.14176 0.15449 0.15888 0.15992 0.16003 0.16009 0.16067 0.16115 0.20170 0.21681 0.22018 0.22257 0.22867 0.23422 0.23919 0.24704 0.25537 0.27099 0.30877 0.32559 0.33271 0.33681 0.33880 0.34384 0.34658 0.34940 0.34947 0.34989 0.35005 0.35977 0.39326 0.40133 0.41717 0.41806 0.43825 0.44716 0.44984 0.45758 0.45963 0.46518 0.47726 0.52896 0.57999 0.71994 0.82742 RFO step: Lambda=-7.65844558D-08. 1 2 3 0.00276674 0.00000286 0.00000000 0.00000129 0.00000016 0.00000016 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 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 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 2.87028 2.61923 2.40472 2.69566 2.61898 1.94029 2.63207 2.50742 2.84717 2.67766 2.68060 2.09008 2.08290 2.67020 2.07299 2.66759 2.07185 2.78998 2.64066 2.67225 2.07051 2.67461 2.07056 2.07100 2.06690 2.06681 2.08624 2.17527 2.00186 2.10505 2.03655 2.10964 2.09412 2.07942 1.87312 1.85495 1.88674 1.95229 1.96369 1.92768 2.10400 2.08535 2.09383 2.10234 2.08183 2.09901 2.13854 2.05494 2.08552 2.09357 2.09473 2.09489 2.09519 2.09396 2.09402 2.09520 2.23242 1.95552 2.09184 2.09557 2.09578 2.17101 2.03124 2.08081 2.14151 2.04642 2.09525 -2.79961 1.39221 -0.67740 0.68737 -2.55302 3.08472 -0.04706 -0.00860 -3.14038 0.02261 -3.11553 3.11324 -0.02489 -0.01440 -3.13907 0.01077 -3.13438 -1.67061 0.35748 2.53932 1.46886 -2.78624 -0.60440 3.13969 0.00216 0.00021 -3.13732 -3.13696 0.00238 0.00254 -3.14130 -0.00190 3.14021 3.13562 -0.00546 -0.00359 -3.14078 3.14027 0.00309 -0.04845 3.08237 -3.08958 0.04124 -3.05957 0.06465 -0.01366 3.11055 0.00085 3.14032 -3.14126 -0.00179 0.00188 -3.13759 3.13906 -0.00040 0.00004 0.00007 -0.00002 0.00005 0.00003 -0.00001 -0.00004 -0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00010 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 -0.00003 -0.00004 0.00003 -0.00001 0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00018 -0.00003 0.00007 -0.00004 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00003 0.00006 -0.00010 0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00004 0.00004 -0.00012 0.00010 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00043 0.00036 0.00034 0.00105 0.00108 0.00029 0.00018 0.00016 0.00004 0.00003 -0.00010 0.00017 0.00004 0.00002 0.00003 -0.00014 -0.00001 -0.00115 -0.00113 -0.00114 -0.00094 -0.00092 -0.00092 0.00019 0.00018 -0.00002 -0.00003 -0.00019 -0.00025 0.00002 -0.00004 -0.00001 0.00003 0.00000 0.00003 0.00002 -0.00012 0.00008 -0.00006 -0.00037 -0.00025 -0.00040 -0.00027 0.00018 0.00017 0.00020 0.00019 0.00005 0.00010 0.00001 0.00006 -0.00005 -0.00010 0.00009 0.00004 0.00005 0.00007 0.00002 0.00001 0.00000 0.00000 -0.00008 -0.00002 -0.00002 -0.00009 0.00003 -0.00001 0.00007 0.00006 0.00000 -0.00005 0.00001 -0.00003 0.00004 -0.00004 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00011 0.00002 0.00004 -0.00007 0.00000 0.00009 -0.00010 0.00001 0.00007 0.00007 0.00000 0.00006 -0.00018 0.00000 -0.00001 0.00007 -0.00006 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00007 0.00006 0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00016 -0.00020 -0.00002 -0.00002 0.00004 0.00178 0.00164 0.00161 0.00084 0.00047 0.00039 0.00017 0.00047 0.00024 -0.00056 0.00058 -0.00064 0.00050 -0.00056 -0.00037 0.00072 -0.00046 -0.00090 -0.00074 -0.00084 -0.00112 -0.00096 -0.00106 -0.00011 -0.00006 0.00011 0.00016 0.00017 0.00018 -0.00005 -0.00004 -0.00003 -0.00009 -0.00007 -0.00014 -0.00009 0.00016 -0.00010 0.00015 -0.00063 -0.00037 -0.00025 0.00000 0.00056 0.00037 0.00021 0.00002 -0.00012 -0.00012 -0.00006 -0.00006 0.00018 0.00018 -0.00008 -0.00008 0.00007 0.00012 -0.00001 -0.00003 0.00003 0.00000 -0.00007 -0.00004 0.00002 -0.00010 0.00004 -0.00003 0.00008 0.00006 0.00000 -0.00006 -0.00001 -0.00002 -0.00001 -0.00006 0.00000 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00006 -0.00001 0.00012 -0.00011 0.00000 0.00006 -0.00007 0.00001 0.00008 0.00006 0.00003 0.00012 -0.00028 0.00001 -0.00001 0.00010 -0.00009 0.00000 -0.00006 0.00006 -0.00013 0.00011 -0.00001 0.00002 -0.00010 0.00008 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00018 -0.00020 0.00000 -0.00002 0.00002 0.00221 0.00200 0.00194 0.00189 0.00155 0.00068 0.00034 0.00063 0.00029 -0.00053 0.00048 -0.00047 0.00055 -0.00054 -0.00034 0.00058 -0.00046 -0.00205 -0.00187 -0.00197 -0.00206 -0.00188 -0.00198 0.00008 0.00012 0.00009 0.00013 -0.00002 -0.00007 -0.00003 -0.00008 -0.00004 -0.00006 -0.00008 -0.00010 -0.00008 0.00004 -0.00002 0.00010 -0.00099 -0.00062 -0.00065 -0.00028 0.00075 0.00055 0.00041 0.00020 -0.00007 -0.00002 -0.00004 0.00000 0.00013 0.00008 0.00001 -0.00004 2.87035 2.61935 2.40471 2.69563 2.61900 1.94029 2.63201 2.50737 2.84719 2.67756 2.68063 2.09005 2.08298 2.67026 2.07300 2.66753 2.07185 2.78996 2.64066 2.67219 2.07051 2.67465 2.07055 2.07099 2.06691 2.06682 2.08618 2.17526 2.00198 2.10494 2.03654 2.10970 2.09405 2.07943 1.87320 1.85500 1.88677 1.95241 1.96342 1.92770 2.10399 2.08545 2.09374 2.10234 2.08177 2.09907 2.13842 2.05504 2.08551 2.09359 2.09463 2.09497 2.09521 2.09395 2.09401 2.09519 2.23243 1.95552 2.09181 2.09559 2.09579 2.17103 2.03142 2.08061 2.14151 2.04640 2.09527 -2.79740 1.39421 -0.67545 0.68926 -2.55147 3.08540 -0.04671 -0.00797 -3.14009 0.02208 -3.11504 3.11277 -0.02435 -0.01494 -3.13941 0.01134 -3.13484 -1.67266 0.35561 2.53735 1.46680 -2.78812 -0.60639 3.13977 0.00227 0.00030 -3.13720 -3.13699 0.00231 0.00251 -3.14139 -0.00194 3.14015 3.13554 -0.00556 -0.00367 -3.14073 3.14025 0.00318 -0.04945 3.08175 -3.09023 0.04096 -3.05883 0.06519 -0.01326 3.11076 0.00078 3.14030 -3.14131 -0.00179 0.00201 -3.13751 3.13907 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000019 0.009272 0.002767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.498362e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 14 15 6 9 12 12 15 24 14 15 6 7 8 16 17 10 18 11 19 12 14 13 20 13 21 22 23 25 1.5189 1.386 1.2725 1.4265 1.3859 1.0268 1.3928 1.3269 1.5067 1.417 1.4185 1.106 1.1022 1.413 1.097 1.4116 1.0964 1.4764 1.3974 1.4141 1.0957 1.4153 1.0957 1.0959 1.0938 1.0937 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 12 12 15 14 6 6 7 1 1 1 5 5 16 5 5 10 5 5 11 1 1 12 7 7 13 8 8 13 2 2 3 10 10 11 4 4 9 3 3 4 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 15 24 24 15 7 8 8 5 16 17 16 17 17 10 18 18 11 19 19 12 14 14 13 20 20 13 21 21 3 9 9 11 22 22 9 23 23 4 25 25 119.533 124.6337 114.698 120.6103 116.6857 120.8733 119.9844 119.1422 107.3221 106.2807 108.1025 111.8578 112.5114 110.4481 120.5503 119.4815 119.9678 120.4553 119.2799 120.2647 122.5296 117.7392 119.4914 119.9525 120.019 120.0285 120.0458 119.9752 119.9786 120.046 127.9083 112.0429 119.8537 120.0671 120.0791 124.3897 116.3815 119.2219 122.6994 117.2514 120.0489 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 15 15 24 24 12 12 24 24 15 15 14 14 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 18 18 5 5 19 19 1 1 14 14 1 1 12 12 7 7 20 20 8 8 21 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 6 6 6 9 9 12 12 12 12 15 15 15 15 14 14 15 15 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 5 16 17 12 14 2 9 2 9 4 25 4 25 9 23 3 25 1 16 17 1 16 17 10 18 10 18 11 19 11 19 13 20 13 20 13 21 13 21 2 3 2 3 4 23 4 23 11 22 11 22 10 22 10 -160.406 79.7677 -38.8119 39.3834 -146.2772 176.7415 -2.6961 -0.4927 -179.9303 1.2952 -178.5065 178.3754 -1.4263 -0.8251 -179.8553 0.6168 -179.5869 -95.7187 20.4823 145.4923 84.1593 -159.6398 -34.6298 179.8912 0.1235 0.0122 -179.7555 -179.7348 0.1364 0.1453 -179.9835 -0.1089 179.9209 179.6576 -0.3126 -0.2058 -179.9533 179.9242 0.1768 -2.7762 176.6068 -177.0201 2.3629 -175.3006 3.7039 -0.7829 178.2216 0.0488 179.927 -179.981 -0.1027 0.1077 -179.7705 179.8551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:13,10,11,7,8,14,6,15,5,9,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:25OO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s5;s5;s1;s7;s8;s2s3s9;s10s11;s4s9;s3s4;s6;s6;s7;s8;s10;s11;s13;s14;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.992208 0.000000 3.718285 2.271584 0.000000 3.626995 4.093293 2.397563 0.000000 2.346163 4.201695 5.731008 5.971552 0.000000 1.472832 2.715449 4.283604 4.853088 1.501376 0.000000 3.599233 4.953553 6.720444 7.162882 1.403051 2.507230 0.000000 2.699018 5.135697 6.337563 6.128001 1.401836 2.522603 2.429574 0.000000 1.365286 2.430957 2.429687 2.424613 3.636602 2.430470 4.806657 4.038795 0.000000 4.704238 6.329900 8.044636 8.292483 2.422158 3.791913 1.397181 2.798350 6.000278 0.000000 4.058708 6.474449 7.728718 7.418127 2.423001 3.803291 2.800582 1.397606 5.406068 2.421966 0.000000 2.505248 1.218627 1.425864 2.878835 4.336169 2.868791 5.310646 5.034684 1.479467 6.638757 6.421272 0.000000 4.889684 6.984303 8.487066 8.405833 2.798146 4.299269 2.424510 2.422972 6.252052 1.399145 1.398294 7.114285 0.000000 2.320123 3.635743 2.757833 1.395335 4.651851 3.669647 5.876820 4.752274 1.375534 6.950465 6.030909 2.484601 7.018101 0.000000 4.121562 3.566261 1.414061 1.315484 6.382509 5.064087 7.488097 6.758539 2.762679 8.732549 8.116764 2.480165 9.010856 2.335264 0.000000 2.102231 2.441412 4.145459 4.995973 2.192568 1.104952 2.698762 3.422017 2.685971 4.077770 4.587183 2.782891 4.849704 3.953019 5.046470 0.000000 2.101872 2.393879 4.167908 5.060675 2.178535 1.107513 3.103393 3.022735 2.721743 4.340065 4.286269 2.786434 4.819391 4.017277 5.094792 1.808252 0.000000 3.981166 4.697846 6.618147 7.358470 2.167556 2.714407 1.088544 3.418248 4.999925 2.156705 3.889108 5.236903 3.409320 6.172433 7.520386 2.488139 3.241759 0.000000 2.385132 5.019713 5.893092 5.433835 2.159906 2.727128 3.415236 1.090906 3.578491 3.889212 2.166159 4.712136 3.414740 4.088830 6.155140 3.737563 3.092584 4.316265 0.000000 5.669809 7.045500 8.861011 9.228164 3.408912 4.662199 2.156501 3.887219 6.921636 1.088870 3.408531 7.456817 2.159782 7.909749 9.612803 4.773263 5.181374 2.480465 4.978081 0.000000 4.697744 7.274264 8.344222 7.790444 3.409279 4.677620 3.889443 2.157026 5.985937 3.409222 1.088868 7.108479 2.159898 6.426759 8.597478 5.533748 5.100545 4.977962 2.493309 4.308405 0.000000 5.941404 8.069433 9.565777 9.407872 3.886491 5.387580 3.409799 3.409075 7.306240 2.159837 2.159651 8.198604 1.088345 8.014396 10.058208 5.918335 5.885848 4.306185 4.314482 2.487027 2.488434 0.000000 2.568693 4.579185 3.851917 2.115422 4.701233 4.036035 5.949923 4.525819 2.167747 6.857131 5.667207 3.496026 6.738300 1.095912 3.295492 4.445988 4.520246 6.398784 3.782984 7.847966 5.920615 7.662011 0.000000 4.577420 2.482655 1.023406 3.310719 6.412612 4.922222 7.300262 7.126791 3.365465 8.662573 8.517889 2.106176 9.203327 3.780972 2.126405 4.672683 4.679922 7.079150 6.742567 9.419390 9.180166 10.289928 4.874463 0.000000 5.221533 4.419744 2.149631 2.096489 7.476958 6.139091 8.566017 7.851545 3.862459 9.822917 9.207583 3.449493 10.110773 3.344760 1.100063 6.073955 6.122450 8.558713 7.223307 10.691102 9.666007 11.157112 4.205613 2.436525 0.000000 1.8478270 0.2731009 0.2439242 -9.99244 -9.98602 -9.95468 -9.94719 -9.91184 -9.90275 -9.90237 -9.90166 -9.90117 -9.89880 -1.00974 -0.98739 -0.91861 -0.83794 -0.78643 -0.73857 -0.69690 -0.67799 -0.63558 -0.62629 -0.59351 -0.55131 -0.53561 -0.51679 -0.50378 -0.47254 -0.46347 -0.45462 -0.44194 -0.41372 -0.40763 -0.39209 -0.38566 -0.38075 -0.37336 -0.36836 -0.34675 -0.33501 -0.31957 -0.31682 -0.30269 -0.29843 -0.26935 -0.23258 -0.22734 -0.22597 -0.22162 -0.19735 -0.08536 -0.04801 -0.03625 -0.03443 0.03753 0.05155 0.06449 0.09444 0.10017 0.10366 0.10764 0.12905 0.13403 0.13643 0.14567 0.15639 0.16399 0.16656 0.18649 0.18787 0.21099 0.22178 0.22690 0.23073 0.23373 0.24841 0.25306 0.26006 0.26690 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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 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 -18.80757 -18.75361 -14.07096 -14.01411 -10.02936 -9.99244 -9.98602 -9.95468 -9.94719 -9.91184 -9.90275 -9.90237 -9.90166 -9.90117 -9.89880 -1.00974 -0.98739 -0.91861 -0.83794 -0.78643 -0.73857 -0.69690 -0.67799 -0.63558 -0.62629 -0.59351 -0.55131 -0.53561 -0.51679 -0.50378 -0.47254 -0.46347 -0.45462 -0.44194 -0.41372 -0.40763 -0.39209 -0.38566 -0.38075 -0.37336 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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 1.13230 0.85933 0.94555 0.90132 1.00366 1.30541 1.13568 0.20055 0.45726 0.31462 1.13241 0.85926 0.96684 0.84665 1.28290 1.05104 1.08774 0.40249 0.37738 0.23484 1.15927 0.83101 0.83863 0.72224 0.98318 1.11385 0.99590 0.12152 0.45753 0.14614 1.15972 0.83042 0.88876 0.71442 0.97010 0.86435 1.10803 -0.01363 0.29391 0.18017 1.17435 0.81390 0.75580 0.39595 0.90027 0.81493 0.89353 -0.15153 0.08157 -0.12433 1.17438 0.81403 0.74726 0.69165 0.84827 0.98748 0.76855 0.05323 0.25004 0.07249 1.17436 0.81403 0.75141 0.54191 0.92141 0.81113 0.89861 0.09217 0.22652 0.22087 1.17435 0.81400 0.75224 0.54827 0.93410 0.80461 0.89075 0.08950 0.22808 0.13821 1.17436 0.81405 0.77527 0.28195 0.79020 0.83834 0.94442 -0.03275 0.21224 -0.03608 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:13,10,11,7,8,14,6,15,5,9,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:25OO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s5;s5;s1;s7;s8;s2s3s9;s10s11;s4s9;s3s4;s6;s6;s7;s8;s10;s11;s13;s14;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.008519 0.000000 3.714854 2.339216 0.000000 3.693367 4.181561 2.380796 0.000000 2.437164 4.131140 5.742639 6.121905 0.000000 1.518885 2.985494 4.425491 4.927413 1.506659 0.000000 3.338803 5.440038 6.878987 6.934740 1.416958 2.543380 0.000000 3.219744 4.293854 6.125955 6.752696 1.418510 2.533456 2.444906 0.000000 1.386039 2.471370 2.407364 2.468053 3.717192 2.510689 4.685433 4.359307 0.000000 4.550429 6.585253 8.124260 8.161279 2.457591 3.841684 1.413009 2.826054 5.928220 0.000000 4.460933 5.672192 7.494159 8.004084 2.456578 3.833342 2.824122 1.411629 5.670965 2.448553 0.000000 2.510304 1.272525 1.426483 2.914105 4.340426 3.054499 5.524600 4.728490 1.476396 6.750536 6.112984 0.000000 5.009834 6.684017 8.393602 8.638428 2.839277 4.345907 2.447755 2.448794 6.345710 1.414092 1.415342 7.001169 0.000000 2.382594 3.688687 2.702257 1.392834 4.814402 3.708369 5.565968 5.525264 1.397380 6.779905 6.743575 2.482679 7.296495 0.000000 4.157330 3.626517 1.385904 1.326868 6.461915 5.166321 7.452171 6.962187 2.778230 8.705760 8.286997 2.490525 9.076922 2.315280 0.000000 2.114759 3.578724 4.752546 5.078389 2.175803 1.106022 2.681919 3.439651 2.904749 4.082045 4.614779 3.521148 4.871813 3.896522 5.382265 0.000000 2.135949 2.143153 4.007853 5.045477 2.180952 1.102222 3.407334 2.728444 2.656660 4.591465 4.110835 2.615257 4.872639 4.018035 4.995916 1.813828 0.000000 3.467666 5.733894 6.939098 6.792169 2.177404 2.750833 1.096981 3.438454 4.717889 2.179104 3.921093 5.668867 3.441777 5.441162 7.394832 2.451943 3.721906 0.000000 3.259332 3.609732 5.543063 6.456602 2.176112 2.730061 3.436262 1.096378 4.123028 3.922420 2.180548 4.196460 3.444148 5.365430 6.489327 3.770515 2.534669 4.340752 0.000000 5.385758 7.570812 9.018272 8.890373 3.448798 4.720257 2.178567 3.921720 6.759475 1.095667 3.442105 7.671756 2.179646 7.499463 9.521934 4.777204 5.536814 2.509119 5.018083 0.000000 5.252567 6.120217 7.992393 8.634689 3.448079 4.709038 3.919811 2.176875 6.357016 3.441587 1.095691 6.656687 2.180253 7.442821 8.835251 5.572788 4.820379 5.016783 2.511636 4.347789 0.000000 6.067297 7.722962 9.446425 9.658474 3.935200 5.441827 3.441297 3.441876 7.402510 2.180272 2.181526 8.061017 1.095924 8.316632 10.119168 5.948125 5.948172 4.347651 4.350221 2.511472 2.512104 0.000000 2.591755 4.606532 3.795539 2.118997 4.870615 3.978099 5.378094 5.677354 2.154363 6.518180 6.764488 3.475735 7.136253 1.093759 3.288340 4.077700 4.540500 5.161205 5.701220 7.124125 7.522608 8.108867 0.000000 4.554842 2.498364 1.026757 3.300563 6.371865 5.070430 7.580067 6.636897 3.331988 8.805481 8.004756 2.076789 8.993072 3.728853 2.103359 5.417379 4.465217 7.691200 5.941484 9.736724 8.421736 10.036730 4.821990 0.000000 5.250772 4.460894 2.122512 2.100030 7.542973 6.233113 8.542682 8.008670 3.871071 9.798968 9.333843 3.446841 10.155081 3.324374 1.093708 6.420070 6.003286 8.469343 7.483331 10.614345 9.843590 11.193454 4.206087 2.411269 0.000000 1.7730958 0.2641054 0.2445664 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5463 LenP2D= 18466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.10D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -683.981840714372 -683.853333750337 0.128506964035 -684.131355247542 -0.278021497205 -684.123525644585 0.007829602957 -684.186283700129 -0.062758055544 -684.220369198170 -0.034085498041 -684.221165223714 -0.000796025544 -684.221311394687 -0.000146170973 -684.221326656414 -0.000015261727 -684.221328391600 -0.000001735186 -684.221374510179 -0.000046118578 -684.221374484528 0.000000025651 -684.221374636108 -0.000000151580 -684.221374681825 -0.000000045717 -684.221374708135 -0.000000026310 -684.221374709006 -0.000000000871 -684.221374709045 -0.000000000038 -684.221374709061 -0.000000000016 -684.221374709 18 6.815994460578e+02 -3.397479630543e+03 1.131068129474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.34225051e-01 5.50249876e-02 -4.40518896e-01 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000726658 0.000650600 -0.001170184 -0.033021138 0.007701998 -0.068173140 0.006730679 -0.004134086 0.034536655 0.001188586 -0.001212427 0.009125993 0.005332763 -0.002442196 -0.009365963 -0.006826888 0.001392686 -0.000149830 0.001465545 -0.001189244 -0.003407574 0.004530543 0.005411841 0.005332892 0.004398325 0.001019177 0.001071307 -0.008169887 -0.004590236 -0.006074336 -0.001657608 0.004498622 0.008021329 0.033799243 -0.004992651 0.047125259 -0.010506719 -0.000814898 0.002321057 0.020644749 -0.000716849 0.008235090 0.002647331 0.002087450 -0.016708044 -0.004961254 0.002920242 -0.002238607 -0.001615763 -0.003535522 -0.001752814 0.002260295 -0.002357647 -0.004420124 0.001386913 0.000345243 0.001099693 -0.003378427 -0.002381094 -0.002503527 -0.001483304 0.002008881 0.004059810 -0.004948898 -0.000375293 0.001464157 -0.001304562 0.000442923 -0.003421129 -0.002000996 0.000233096 -0.002572024 -0.003782871 0.000029382 -0.000435945 0.068173140 0.012717269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -684.229401063846 -684.232867512985 -0.003466449139 -684.232841190692 0.000026322292 -684.232881487259 -0.000040296567 -684.232886260249 -0.000004772989 -684.233002056804 -0.000115796556 -684.233001992406 0.000000064398 -684.233002180561 -0.000000188155 -684.233002282137 -0.000000101576 -684.233002306154 -0.000000024017 -684.233002307452 -0.000000001298 -684.233002307551 -0.000000000099 -684.233002307562 -0.000000000011 -684.233002308 13 6.810017529080e+02 -3.375014148583e+03 1.120238926704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -18.798246 -18.753646 -14.079088 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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 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 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 N 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 1.13238 0.85931 0.94826 0.90812 0.98390 1.30819 1.12243 0.20295 0.44827 0.35340 1.13252 0.85918 0.97113 0.86736 1.23521 1.08576 1.05481 0.41042 0.31591 0.35476 1.15925 0.83103 0.84046 0.70967 0.99012 1.03435 1.07730 0.10559 0.23912 0.35395 1.15977 0.83036 0.89269 0.72843 0.98221 1.00564 0.93927 0.03081 0.16334 0.26971 1.17438 0.81400 0.75759 0.37655 0.88793 0.90610 0.79802 -0.15169 -0.19899 0.13691 1.17441 0.81400 0.74185 0.74667 0.83678 0.99176 0.76301 0.07973 0.22323 0.10556 1.17441 0.81405 0.75484 0.55018 0.90864 0.91251 0.78406 0.07522 0.18136 0.24370 1.17441 0.81403 0.75509 0.55841 0.91532 0.91454 0.77497 0.11046 0.15643 0.20384 1.17440 0.81412 0.77182 0.31018 0.79014 0.89097 0.86675 -0.04126 0.03746 0.14081 1.17442 0.81416 0.75604 0.51716 0.91024 0.91321 0.78072 0.06842 0.09139 0.19775 1.17442 0.81416 0.75641 0.51760 0.90292 0.91742 0.78375 0.00475 0.12298 0.22835 1.17450 0.81411 0.78923 0.21077 0.82120 0.86906 0.81252 0.06384 0.12712 0.15710 1.17443 0.81417 0.75716 0.53068 0.92387 0.89564 0.77840 0.14692 -0.00404 0.21478 1.17439 0.81414 0.76244 0.52575 0.85137 0.90657 0.83527 0.09166 0.18123 0.21788 1.17440 0.81439 0.78023 0.41507 0.94877 0.82736 0.79676 0.13063 0.15497 0.18120 0.51496 0.27480 0.50455 0.21992 0.51575 0.25245 0.51433 0.23805 0.51596 0.25661 0.51580 0.25654 0.51579 0.25459 0.51038 0.22298 0.48511 0.17548 0.51259 0.23406 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 O O N N C C C C C C C C C C C H H H H H H H H H H -0.267200 -0.287080 -0.340837 -0.002230 0.499197 -0.477008 -0.398978 -0.377498 0.244614 -0.223509 -0.222763 0.160544 -0.232037 -0.360706 -0.223790 0.210239 0.275533 0.231799 0.247617 0.227424 0.227660 0.229619 0.266643 0.339404 0.253345 0.00000 3.72884861e-01 1.46450777e-01 -4.09895277e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9478 0.3722 -1.0418 1.4568 -65.1349 -86.1431 -91.2462 10.0317 -6.3023 6.4141 15.7065 -5.3017 -10.4048 10.0317 -6.3023 6.4141 40.6261 5.3884 13.7796 -19.4254 57.6945 -5.9583 0.0624 0.8071 8.6203 -1.8787 -4134.8208 -600.8244 -322.3603 307.2932 -286.0255 9.0228 69.2298 -76.6304 55.1497 -889.0775 -952.5957 -158.6480 69.9162 -32.2835 -0.3210 0 -684.2330023 8.427E-9 2.516E-5 11.6774035,-3.9416796,-7.7357238,7.4583177,-4.685581,4.7687019 C01 [X(C11H10N2O2)] 0.3728849 0.1464508 -0.4098953 @ -0.000009820 -0.000029020 -0.000005208 0.000027187 -0.000014970 -0.000002734 0.000015157 0.000030580 -0.000004379 -0.000034263 0.000048793 0.000006789 -0.000016009 -0.000027638 -0.000041493 -0.000050246 -0.000032741 0.000032337 0.000051704 0.000017131 -0.000013417 -0.000002300 0.000021661 0.000024992 -0.000001625 0.000038312 -0.000011417 -0.000032234 0.000019678 0.000018060 0.000022960 0.000012901 0.000003856 -0.000052922 0.000024900 0.000016142 -0.000016849 -0.000024206 0.000001482 0.000096514 -0.000017167 0.000004391 0.000029693 -0.000078822 -0.000029539 -0.000003239 -0.000009499 0.000006721 -0.000006289 0.000034110 -0.000020976 -0.000010953 -0.000003647 -0.000000909 0.000001432 0.000000467 -0.000001441 0.000005605 -0.000005568 -0.000005386 0.000000311 -0.000000574 0.000005293 0.000000284 -0.000000842 0.000004605 -0.000012544 -0.000001834 -0.000015881 -0.000000401 -0.000005584 0.000014982 -0.000001153 0.000003581 0.000013128 192.1298999999999 AuxInfo=1/0/N:13,10,11,7,8,14,6,15,5,9,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:25OO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s5;s5;s1;s7;s8;s2s3s9;s10s11;s4s9;s3s4;s6;s6;s7;s8;s10;s11;s13;s14;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000262482 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:13,10,11,7,8,14,6,15,5,9,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:25OO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s5;s5;s1;s7;s8;s2s3s9;s10s11;s4s9;s3s4;s6;s6;s7;s8;s10;s11;s13;s14;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12544.inp" -scrdir="/scratch/" chk=000262482-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262482 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000117 0.000037 0.085902 0.034443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.180634e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 889.5404431166 170 400 170 53 53 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 25 25 25 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 0 192.1298999999999 AuxInfo=1/0/N:13,10,11,7,8,14,6,15,5,9,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:25OO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s5;s5;s1;s7;s8;s2s3s9;s10s11;s4s9;s3s4;s6;s6;s7;s8;s10;s11;s13;s14;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.008519 0.000000 3.714854 2.339216 0.000000 3.693367 4.181561 2.380796 0.000000 2.437165 4.131139 5.742639 6.121905 0.000000 1.518886 2.985494 4.425491 4.927413 1.506660 0.000000 3.338804 5.440038 6.878987 6.934740 1.416959 2.543380 0.000000 3.219744 4.293854 6.125955 6.752696 1.418510 2.533456 2.444906 0.000000 1.386039 2.471370 2.407365 2.468053 3.717192 2.510689 4.685433 4.359307 0.000000 4.550429 6.585253 8.124260 8.161279 2.457592 3.841684 1.413009 2.826054 5.928220 0.000000 4.460933 5.672191 7.494159 8.004084 2.456578 3.833343 2.824122 1.411630 5.670964 2.448554 0.000000 2.510305 1.272525 1.426482 2.914105 4.340426 3.054499 5.524601 4.728490 1.476396 6.750537 6.112984 0.000000 5.009834 6.684016 8.393601 8.638428 2.839277 4.345907 2.447755 2.448794 6.345710 1.414093 1.415342 7.001169 0.000000 2.382594 3.688688 2.702257 1.392834 4.814402 3.708369 5.565968 5.525264 1.397379 6.779905 6.743575 2.482679 7.296494 0.000000 4.157330 3.626518 1.385904 1.326868 6.461915 5.166321 7.452171 6.962187 2.778230 8.705760 8.286997 2.490525 9.076922 2.315280 0.000000 2.114759 3.578724 4.752546 5.078389 2.175803 1.106021 2.681919 3.439651 2.904749 4.082045 4.614778 3.521148 4.871812 3.896522 5.382265 0.000000 2.135949 2.143152 4.007853 5.045477 2.180951 1.102221 3.407334 2.728443 2.656660 4.591465 4.110835 2.615258 4.872638 4.018035 4.995916 1.813827 0.000000 3.467667 5.733895 6.939098 6.792169 2.177404 2.750834 1.096982 3.438455 4.717889 2.179104 3.921094 5.668868 3.441777 5.441162 7.394832 2.451943 3.721906 0.000000 3.259331 3.609732 5.543063 6.456602 2.176112 2.730061 3.436261 1.096377 4.123028 3.922420 2.180547 4.196460 3.444148 5.365430 6.489327 3.770514 2.534669 4.340753 0.000000 5.385759 7.570812 9.018272 8.890373 3.448799 4.720258 2.178567 3.921720 6.759475 1.095667 3.442105 7.671757 2.179646 7.499463 9.521934 4.777204 5.536814 2.509119 5.018083 0.000000 5.252566 6.120217 7.992393 8.634688 3.448079 4.709038 3.919811 2.176875 6.357015 3.441589 1.095691 6.656687 2.180253 7.442821 8.835251 5.572788 4.820378 5.016784 2.511636 4.347789 0.000000 6.067297 7.722962 9.446425 9.658474 3.935200 5.441827 3.441297 3.441877 7.402510 2.180272 2.181527 8.061017 1.095924 8.316632 10.119168 5.948124 5.948172 4.347651 4.350221 2.511471 2.512105 0.000000 2.591755 4.606531 3.795539 2.118997 4.870615 3.978098 5.378094 5.677354 2.154362 6.518180 6.764488 3.475734 7.136252 1.093758 3.288340 4.077700 4.540499 5.161205 5.701220 7.124125 7.522608 8.108867 0.000000 4.554842 2.498364 1.026757 3.300563 6.371865 5.070430 7.580067 6.636897 3.331989 8.805481 8.004756 2.076788 8.993072 3.728854 2.103359 5.417378 4.465217 7.691201 5.941485 9.736724 8.421736 10.036730 4.821989 0.000000 5.250772 4.460895 2.122513 2.100030 7.542973 6.233113 8.542682 8.008670 3.871071 9.798968 9.333843 3.446841 10.155081 3.324374 1.093708 6.420070 6.003285 8.469343 7.483332 10.614345 9.843590 11.193454 4.206087 2.411269 0.000000 C11H10N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:13,10,11,7,8,14,6,15,5,9,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:25OO1NN2C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s1s5;s5;s5;s1;s7;s8;s2s3s9;s10s11;s4s9;s3s4;s6;s6;s7;s8;s10;s11;s13;s14;s3;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7730955 0.2641054 0.2445664 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= 6105 NPrTT= 31720 LenC2= 5463 LenP2D= 18466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.10D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -684.001902647682 -683.797031406139 0.204871241543 -684.135986116270 -0.338954710131 -684.137812277771 -0.001826161501 -684.217531648695 -0.079719370924 -684.231704229139 -0.014172580444 -684.232835150081 -0.001130920942 -684.232922535379 -0.000087385298 -684.232943935222 -0.000021399843 -684.232945915223 -0.000001980000 -684.232987584781 -0.000041669559 -684.232987771033 -0.000000186252 -684.232987732539 0.000000038494 -684.232987819141 -0.000000086602 -684.232987837664 -0.000000018523 -684.232987838415 -0.000000000751 -684.232987838429 -0.000000000013 -684.232987838446 -0.000000000018 -684.232987838 18 6.810018557328e+02 -3.375014279628e+03 1.120238992940e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147954. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.95D-15 1.28D-09 XBig12= 4.74D+02 1.44D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.95D-15 1.28D-09 XBig12= 2.01D+02 3.32D+00. 75 vectors produced by pass 2 Test12= 7.95D-15 1.28D-09 XBig12= 9.41D-01 1.21D-01. 75 vectors produced by pass 3 Test12= 7.95D-15 1.28D-09 XBig12= 7.07D-04 3.20D-03. 63 vectors produced by pass 4 Test12= 7.95D-15 1.28D-09 XBig12= 1.28D-07 4.01D-05. 11 vectors produced by pass 5 Test12= 7.95D-15 1.28D-09 XBig12= 1.17D-11 3.74D-07. 2 vectors produced by pass 6 Test12= 7.95D-15 1.28D-09 XBig12= 1.66D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 376 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.043 -0.541 128.493 -2.368 -6.235 81.615 377.633 15.916 298.534 -0.547 -5.949 147.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1087.500S Wed Mar 7 12:54:53 2018 -18.79825 -18.75365 -14.07909 -14.01946 -10.02745 -9.99721 -9.98630 -9.95187 -9.95118 -9.91714 -9.91037 -9.90982 -9.90929 -9.90862 -9.90755 -0.98265 -0.95996 -0.92064 -0.84200 -0.78135 -0.73255 -0.69725 -0.67694 -0.63469 -0.62312 -0.59890 -0.54927 -0.53528 -0.52067 -0.49995 -0.47166 -0.46243 -0.45073 -0.42761 -0.42118 -0.41097 -0.38583 -0.37997 -0.37950 -0.37412 -0.35889 -0.34011 -0.33380 -0.32534 -0.30498 -0.30164 -0.29216 -0.26338 -0.23558 -0.22959 -0.22866 -0.22020 -0.20217 -0.08842 -0.05666 -0.05036 -0.03960 0.03571 0.04647 0.06071 0.09230 0.09631 0.10327 0.11017 0.12530 0.12880 0.13151 0.13732 0.15087 0.15307 0.15568 0.17428 0.18858 0.20059 0.21719 0.22138 0.22815 0.23771 0.24500 0.25600 0.26294 0.26816 0.27139 0.27804 0.28951 0.29513 0.30431 0.31718 0.32250 0.33273 0.33867 0.34512 0.34861 0.35556 0.36557 0.36883 0.37507 0.39010 0.40095 0.40417 0.41098 0.41938 0.41985 0.43238 0.44559 0.46970 0.47610 0.48000 0.49881 0.50475 0.51963 0.52247 0.55008 0.59250 0.60568 0.60860 0.62343 0.62913 0.63468 0.65982 0.68372 0.71092 0.72638 0.74275 0.76136 0.77439 0.78401 0.80382 0.82645 0.83633 0.86268 0.89659 0.90957 0.92320 0.93905 0.95777 0.96655 1.00329 1.01484 1.04107 1.04390 1.08723 1.11829 1.15101 1.15942 1.19753 1.22152 1.24715 1.29240 1.32096 1.32952 1.39966 1.48852 1.69627 1.79169 22.28768 22.31718 22.41915 22.51985 22.52646 22.55206 22.60803 22.63141 22.65920 22.67447 22.77448 31.41600 31.48119 41.54670 41.55841 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 O O N N C C C C C C C C C C C H H H H H H H H H H -0.267208 -0.287106 -0.340924 -0.002287 0.499262 -0.476914 -0.398951 -0.377584 0.244478 -0.223507 -0.222745 0.160661 -0.232026 -0.360614 -0.223725 0.210203 0.275497 0.231790 0.247629 0.227420 0.227643 0.229613 0.266640 0.339410 0.253346 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 N C C C C C C C C C C C -0.267208 -0.287106 -0.001514 -0.002287 0.499262 0.008786 -0.167162 -0.129956 0.244478 0.003912 0.004898 0.160661 -0.002414 -0.093974 0.029621 0.00000 -3.65241806e-01 2.54009184e-01 3.61317602e-01 2.12042733e+02 -5.40952315e-01 1.28493325e+02 -2.36816409e+00 -6.23498027e+00 8.16153486e+01 -15.8623 -6.0778 -0.0006 -0.0004 0.0006 2.7060 9.1617 17.3086 41.6441 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 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 -6.2537 17.2450 41.6391 101.7756 129.4827 186.0447 235.8498 262.0064 325.3392 335.9049 402.8910 414.8511 441.3869 505.8548 534.8373 555.7383 589.1376 616.9571 630.4071 697.2775 707.0892 733.0817 764.7486 775.4224 827.3243 844.9838 855.2447 862.4982 883.8931 901.0858 931.0955 973.3768 979.0276 991.3168 998.4688 1026.2642 1057.0861 1088.3729 1110.4200 1172.9737 1186.1179 1192.9835 1214.0026 1231.9523 1232.3091 1326.7168 1331.6195 1347.3294 1369.8888 1387.0304 1399.3181 1441.4659 1486.6874 1491.7455 1517.6317 1544.8770 1596.2369 1616.8053 1620.1132 3002.5928 3084.4954 3121.1467 3126.1472 3137.1619 3149.2242 3163.6496 3164.7252 3170.4430 3489.3484 5.2551 4.2002 5.9210 5.2701 5.5333 7.2624 5.0929 4.7708 7.3853 2.2852 2.7992 3.6540 5.2298 5.0785 6.1263 6.6169 4.0297 6.3634 6.2513 3.7786 1.9015 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