Gaussian 09 GINC-KIMIK2075 CBGUSER 000297396 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.10459999999995 0 1 AuxInfo=1/0/N:14,13,12,11,8,6,5,10,7,9,3,2,4,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:26OOOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s2s5;s5;s1s4s6;s3s8;s7;s10s11;s1;s13;s6;s6;s8;s11;s12;s13;s13;s14;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16931.inp" -scrdir="/scratch/" chk=000297396.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 000297396 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 8 10 11 11 12 13 13 13 14 14 14 9 13 7 25 10 26 9 6 7 8 9 15 16 11 10 17 12 12 18 19 14 20 21 22 23 24 1.3968 1.4982 1.4154 0.9884 1.4099 0.9891 1.266 1.5269 1.4197 1.4149 1.5223 1.0994 1.1098 1.4148 1.4138 1.0972 1.4112 1.4089 1.0978 1.0933 1.5309 1.1039 1.1016 1.1059 1.1036 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 10 6 6 7 5 5 5 9 9 15 2 2 5 5 5 10 1 1 4 3 3 8 7 7 12 10 10 11 1 1 1 14 14 20 13 13 13 22 22 23 1 2 3 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 13 13 13 14 14 14 14 14 14 13 25 26 7 8 8 9 15 16 15 16 16 5 11 11 10 17 17 4 6 6 8 12 12 12 18 18 11 19 19 14 20 21 20 21 21 22 23 24 23 24 24 116.8138 110.5174 110.4955 119.0501 122.6018 118.3285 114.584 109.8328 109.0337 109.334 106.7139 107.0381 117.0204 122.1526 120.8256 120.7447 118.3612 120.8894 123.1386 110.3703 126.4797 122.548 116.8696 120.5823 120.3921 120.1378 119.4701 119.1249 119.4507 121.4244 110.2853 108.4967 103.6561 111.4345 112.2345 110.4055 109.7837 110.9178 110.7724 108.2579 108.1387 108.8897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 9 25 25 26 26 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 15 15 16 16 2 2 5 5 5 5 17 17 3 3 8 8 7 7 18 18 1 1 1 20 20 20 21 21 21 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 13 13 13 7 7 10 10 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 4 6 14 20 21 5 11 8 12 9 15 16 9 15 16 2 11 2 11 10 17 10 17 1 4 1 4 1 4 12 18 12 18 3 12 3 12 11 19 11 19 10 19 10 19 22 23 24 22 23 24 22 23 24 -0.6585 178.1869 -90.9853 31.3229 148.6861 176.8452 -3.5779 -1.0693 179.0231 -142.8448 -19.3378 97.6578 38.7973 162.3043 -80.7001 0.7388 -178.844 179.1672 -0.4156 178.9054 -1.874 0.5362 179.7568 126.7802 -54.4221 3.0066 -178.1958 -112.434 66.3637 -179.4749 0.5 0.0861 -179.9389 179.7648 -0.3309 0.564 -179.5317 179.8998 -0.0277 -0.0098 -179.9373 0.1304 -179.9436 -179.8448 0.0813 -175.1408 -55.5421 65.4998 64.2973 -176.1041 -55.0621 -60.1152 59.4835 -179.4745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5315 LenP2D= 17873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.56D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00260 0.00361 0.00480 0.01288 0.01486 0.01557 0.01800 0.01853 0.01859 0.01866 0.01911 0.01930 0.01943 0.01958 0.02118 0.04011 0.04914 0.05134 0.05415 0.05616 0.05703 0.06136 0.09735 0.11517 0.13499 0.13760 0.15933 0.15997 0.16000 0.16000 0.16001 0.16007 0.16026 0.16480 0.21449 0.22323 0.22446 0.23528 0.23712 0.24659 0.24837 0.25009 0.25032 0.25269 0.29471 0.29767 0.30470 0.32314 0.32531 0.32868 0.33091 0.33283 0.33319 0.33625 0.33698 0.33929 0.34029 0.34427 0.34881 0.39895 0.39992 0.42826 0.43157 0.43336 0.43479 0.43906 0.44014 0.45193 0.49651 0.49785 0.74549 RFO step: Lambda=-1.02044980D-08. 1 2 3 0.00174832 0.00000194 0.00000000 0.00000082 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 2.63464 2.83153 2.67415 1.86776 2.66421 1.86918 2.37276 2.88583 2.68211 2.67374 2.87704 2.07698 2.09615 2.67416 2.67125 2.07368 2.66726 2.66214 2.07452 2.06614 2.89327 2.08645 2.08164 2.08983 2.08566 2.08422 2.03561 1.92918 1.92889 2.08341 2.13340 2.06609 1.98961 1.91705 1.90463 1.91018 1.86295 1.87542 2.04356 2.13171 2.10789 2.10754 2.06558 2.10991 2.14792 1.93110 2.20408 2.13989 2.03952 2.10378 2.10144 2.09676 2.08498 2.07960 2.08448 2.11910 1.93166 1.89326 1.80496 1.94487 1.95754 1.92587 1.91487 1.93556 1.93425 1.88843 1.88753 1.90197 -0.01562 3.11352 -1.50244 0.63629 2.68118 3.08945 -0.06003 -0.01868 3.12385 -2.41686 -0.26610 1.78564 0.75048 2.90125 -1.33020 0.01181 -3.12201 3.12864 -0.00518 3.12384 -0.03682 0.00775 3.13027 2.15885 -0.99569 0.00436 3.13300 -2.02019 1.10845 -3.13298 0.00854 0.00044 -3.14123 3.13693 -0.00564 0.01489 -3.12768 3.14142 0.00039 0.00075 -3.14028 0.00182 -3.14035 -3.13970 0.00132 -3.05390 -0.96877 1.14608 1.12094 -3.07712 -0.96226 -1.04804 1.03709 -3.13124 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 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 0.00000 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 0.00000 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 -0.00015 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00009 0.00010 0.00002 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00020 -0.00013 -0.00006 0.00016 0.00014 0.00012 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00009 0.00009 -0.00017 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00006 0.00002 0.00004 0.00003 0.00006 -0.00009 -0.00001 0.00000 0.00002 0.00002 0.00021 0.00040 0.00052 0.00052 0.00050 0.00013 0.00015 0.00013 0.00018 0.00012 0.00008 0.00011 0.00013 0.00009 0.00012 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00019 0.00000 0.00020 -0.00223 -0.00204 -0.00204 -0.00185 -0.00234 -0.00214 0.00003 -0.00001 0.00004 0.00000 0.00006 0.00002 -0.00015 -0.00020 -0.00005 -0.00003 0.00000 0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00022 0.00020 0.00016 0.00026 0.00024 0.00020 0.00017 0.00015 0.00011 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00006 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00012 0.00004 0.00002 -0.00005 0.00006 0.00007 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00011 0.00002 -0.00002 -0.00001 -0.00007 -0.00003 -0.00010 0.00007 0.00000 -0.00002 0.00001 0.00003 -0.00001 0.00007 0.00009 0.00016 0.00013 -0.00011 -0.00005 0.00031 0.00019 -0.00003 -0.00015 -0.00004 0.00000 -0.00011 0.00000 0.00004 -0.00003 0.00000 -0.00006 0.00000 0.00001 0.00003 0.00005 -0.00062 -0.00054 -0.00055 -0.00047 -0.00063 -0.00055 -0.00006 0.00001 0.00001 0.00008 -0.00008 0.00005 -0.00010 0.00003 0.00002 0.00005 -0.00010 -0.00007 0.00007 0.00004 0.00000 -0.00003 -0.00006 -0.00011 -0.00001 -0.00016 -0.00020 -0.00011 -0.00006 -0.00010 -0.00001 -0.00010 0.00010 -0.00001 0.00000 0.00000 0.00000 0.00009 0.00013 0.00000 -0.00002 -0.00007 0.00000 -0.00004 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00032 -0.00009 -0.00004 0.00011 0.00020 0.00018 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00009 0.00013 -0.00022 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00011 -0.00002 -0.00008 0.00001 -0.00003 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00006 0.00020 0.00047 0.00061 0.00068 0.00063 0.00002 0.00011 0.00045 0.00037 0.00009 -0.00007 0.00007 0.00013 -0.00002 0.00012 0.00004 -0.00004 -0.00001 -0.00009 -0.00002 0.00021 0.00003 0.00026 -0.00285 -0.00258 -0.00259 -0.00232 -0.00297 -0.00269 -0.00003 0.00000 0.00005 0.00008 -0.00002 0.00006 -0.00025 -0.00017 -0.00002 0.00002 -0.00010 -0.00006 0.00005 0.00000 0.00001 -0.00003 0.00016 0.00010 0.00015 0.00010 0.00003 0.00009 0.00011 0.00005 0.00010 2.63453 2.83162 2.67413 1.86776 2.66422 1.86918 2.37285 2.88595 2.68210 2.67372 2.87697 2.07698 2.09611 2.67415 2.67127 2.07370 2.66725 2.66215 2.07452 2.06614 2.89326 2.08646 2.08163 2.08982 2.08567 2.08420 2.03565 1.92917 1.92889 2.08342 2.13339 2.06610 1.98930 1.91696 1.90458 1.91029 1.86315 1.87560 2.04355 2.13174 2.10787 2.10754 2.06559 2.10989 2.14801 1.93123 2.20387 2.13988 2.03953 2.10378 2.10145 2.09677 2.08497 2.07960 2.08449 2.11910 1.93178 1.89324 1.80488 1.94488 1.95751 1.92586 1.91484 1.93554 1.93424 1.88840 1.88756 1.90202 -0.01541 3.11398 -1.50183 0.63697 2.68181 3.08947 -0.05992 -0.01823 3.12422 -2.41678 -0.26616 1.78572 0.75061 2.90122 -1.33008 0.01184 -3.12206 3.12864 -0.00526 3.12382 -0.03662 0.00778 3.13053 2.15600 -0.99827 0.00177 3.13068 -2.02315 1.10576 -3.13302 0.00853 0.00049 -3.14115 3.13691 -0.00557 0.01464 -3.12784 3.14140 0.00041 0.00064 -3.14034 0.00187 -3.14035 -3.13968 0.00129 -3.05374 -0.96867 1.14623 1.12103 -3.07708 -0.96218 -1.04793 1.03714 -3.13114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000007 0.008456 0.001749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.370729e-08 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 2 3 3 4 5 5 5 6 6 6 7 8 8 10 11 11 12 13 13 13 14 14 14 9 13 7 25 10 26 9 6 7 8 9 15 16 11 10 17 12 12 18 19 14 20 21 22 23 24 1.3942 1.4984 1.4151 0.9884 1.4098 0.9891 1.2556 1.5271 1.4193 1.4149 1.5225 1.0991 1.1092 1.4151 1.4136 1.0973 1.4115 1.4087 1.0978 1.0934 1.5311 1.1041 1.1016 1.1059 1.1037 1.1029 -DE/DX = 0.0|-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 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 9 7 10 6 6 7 5 5 5 9 9 15 2 2 5 5 5 10 1 1 4 3 3 8 7 7 12 10 10 11 1 1 1 14 14 20 13 13 13 22 22 23 1 2 3 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 13 13 13 14 14 14 14 14 14 13 25 26 7 8 8 9 15 16 15 16 16 5 11 11 10 17 17 4 6 6 8 12 12 12 18 18 11 19 19 14 20 21 20 21 21 22 23 24 23 24 24 116.6319 110.5337 110.517 119.3706 122.2351 118.3784 113.9965 109.8389 109.127 109.4454 106.7394 107.4537 117.0872 122.1382 120.7731 120.7533 118.3488 120.8887 123.067 110.6439 126.2847 122.6064 116.8558 120.5378 120.4037 120.1357 119.4606 119.1524 119.4321 121.4155 110.676 108.4756 103.4164 111.4331 112.1587 110.3441 109.7141 110.8994 110.8244 108.1988 108.1477 108.9747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 9 9 9 25 25 26 26 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 15 15 16 16 2 2 5 5 5 5 17 17 3 3 8 8 7 7 18 18 1 1 1 20 20 20 21 21 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 9 9 13 13 13 7 7 10 10 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 4 6 14 20 21 5 11 8 12 9 15 16 9 15 16 2 11 2 11 10 17 10 17 1 4 1 4 1 4 12 18 12 18 3 12 3 12 11 19 11 19 10 19 10 19 22 23 24 22 23 24 22 23 -0.8948 178.3914 -86.0836 36.4564 153.6201 177.0125 -3.4394 -1.0702 178.9836 -138.4762 -15.2461 102.3099 42.9991 166.2291 -76.2149 0.6764 -178.8783 179.2581 -0.2965 178.9826 -2.1099 0.4438 179.3513 123.6931 -57.0489 0.2496 179.5076 -115.7482 63.5097 -179.5066 0.489 0.0252 -179.9792 179.7328 -0.323 0.8532 -179.2026 179.99 0.0226 0.0427 -179.9247 0.1043 -179.929 -179.8914 0.0754 -174.9757 -55.5066 65.6656 64.2251 -176.3058 -55.1336 -60.0483 59.4209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:14,13,12,11,8,6,5,10,7,9,3,2,4,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:26OOOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s2s5;s5;s1s4s6;s3s8;s7;s10s11;s1;s13;s6;s6;s8;s11;s12;s13;s13;s14;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.549159 0.000000 6.554229 5.635665 0.000000 2.342520 5.152628 4.975522 0.000000 3.579007 2.417552 3.763825 3.128698 0.000000 2.397677 2.805160 5.057022 2.492338 1.526899 0.000000 4.523357 1.415355 4.220576 4.504799 1.419706 2.540116 0.000000 4.275432 3.708957 2.476219 3.033558 1.414853 2.580929 2.433868 0.000000 1.396841 4.158786 5.351558 1.266007 2.565692 1.522286 3.783556 3.050615 0.000000 5.580513 4.226264 1.409949 4.354689 2.458819 3.875535 2.811527 1.413793 4.426428 0.000000 5.775165 2.477128 3.697041 5.483329 2.464897 3.850987 1.414793 2.816248 4.962062 2.431416 0.000000 6.228376 3.758211 2.403732 5.430505 2.855070 4.381285 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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 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 -18.80722 -18.79293 -18.78527 -18.76181 -10.03212 -9.96439 -9.96140 -9.95665 -9.92368 -9.91561 -9.91288 -9.90581 -9.90329 -9.89623 -1.00418 -0.96880 -0.96204 -0.92672 -0.77981 -0.72434 -0.69843 -0.66958 -0.65003 -0.58959 -0.57677 -0.53770 -0.50119 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13245 0.85924 0.95575 0.89399 1.03694 1.18793 1.17992 0.22898 0.39062 0.39200 1.13229 0.85947 0.94596 0.90058 1.17872 0.97319 1.30424 0.41366 0.22098 0.52006 1.13231 0.85945 0.94778 0.90052 1.17160 0.97318 1.30909 0.40365 0.21860 0.52592 1.13254 0.85917 0.97398 0.86523 1.23959 1.04252 1.09045 0.44245 0.21888 0.40801 1.17435 0.81401 0.75127 0.39369 0.87298 0.91111 0.80867 -0.10303 -0.18741 0.19611 1.17416 0.81415 0.72134 0.71724 0.86053 0.93833 0.91688 0.08914 0.19689 0.19174 1.17441 0.81392 0.76607 0.37259 0.91624 0.78007 0.84175 0.04412 0.01261 0.19279 1.17429 0.81404 0.74047 0.58391 0.90132 0.93331 0.80887 0.09442 0.22805 0.24857 1.17471 0.81393 0.80892 0.26303 0.81321 0.86166 0.73558 0.06711 0.04065 0.14145 1.17444 0.81404 0.77149 0.30957 0.91759 0.78976 0.82701 -0.04503 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AuxInfo=1/0/N:14,13,12,11,8,6,5,10,7,9,3,2,4,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:26OOOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s2s5;s5;s1s4s6;s3s8;s7;s10s11;s1;s13;s6;s6;s8;s11;s12;s13;s13;s14;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.472317 0.000000 6.543444 5.636278 0.000000 2.330364 5.125669 4.996967 0.000000 3.551262 2.417855 3.764082 3.125225 0.000000 2.399656 2.813586 5.053156 2.481339 1.527114 0.000000 4.460401 1.415097 4.221421 4.486731 1.419309 2.544129 0.000000 4.268360 3.709439 2.476616 3.050219 1.414881 2.576617 2.434184 0.000000 1.394189 4.126002 5.357425 1.255610 2.557541 1.522464 3.757594 3.057380 0.000000 5.555990 4.227007 1.409842 4.364672 2.458749 3.872716 2.812506 1.413565 4.423942 0.000000 5.707758 2.477002 3.697096 5.467438 2.464179 3.853630 1.415103 2.815971 4.936113 2.431865 0.000000 6.177432 3.758053 2.403693 5.425863 2.854230 4.380861 2.450482 2.453140 5.213280 1.411454 1.408742 0.000000 1.498380 5.923240 7.333638 2.765943 4.842044 3.796365 5.828812 5.292466 2.462061 6.540937 6.984703 7.300343 0.000000 2.491844 6.881244 8.290594 3.346110 5.773878 4.512385 6.854483 6.207769 3.233839 7.547972 8.090389 8.400721 1.531054 0.000000 2.394973 2.317562 5.896744 3.334789 2.163175 1.099093 2.621379 3.457273 2.154074 4.615537 4.030922 4.852328 3.893079 4.641869 0.000000 3.078912 3.362237 5.369176 2.806409 2.161609 1.109234 3.141941 2.988361 2.126286 4.276756 4.386872 4.851823 4.376996 4.758863 1.780376 0.000000 4.096619 4.578915 2.747698 2.346879 2.163453 2.770052 3.423255 1.097344 2.775545 2.189744 3.913210 3.451396 4.903382 5.672135 3.806149 3.027922 0.000000 6.517206 2.730405 4.572411 6.497403 3.457336 4.726872 2.183462 3.913756 5.874971 3.426254 1.097787 2.170461 7.822188 8.957960 4.713197 5.249046 5.010990 0.000000 7.227879 4.659417 2.603602 6.418294 3.947441 5.474163 3.449626 3.438090 6.273305 2.168937 2.187617 1.093357 8.305660 9.437686 5.927022 5.922585 4.348178 2.518665 0.000000 2.124318 6.249745 6.771459 2.442581 4.831132 4.048954 5.911928 4.992389 2.582105 6.151317 6.920908 7.031337 1.104103 2.190569 4.374495 4.672971 4.485013 7.820482 7.978508 0.000000 2.055363 6.140756 7.992450 3.752817 5.407860 4.428462 6.201085 5.975203 3.279211 7.142878 7.336042 7.759192 1.101558 2.197680 4.295144 5.127012 5.721721 8.073620 8.737545 1.810563 0.000000 3.446302 7.899450 9.036940 4.156271 6.754664 5.562741 7.843679 7.091332 4.210993 8.388991 9.036052 9.284769 2.170122 1.105891 5.700549 5.838165 6.493581 9.908414 10.293711 2.556247 2.538609 0.000000 2.722586 6.811062 8.917388 4.024386 6.040292 4.640178 6.998689 6.680190 3.628669 8.050792 8.319289 8.789678 2.183538 1.103682 4.556368 4.799326 6.257582 9.115298 9.856367 3.107243 2.551551 1.789834 0.000000 2.801832 6.946969 7.871551 2.885258 5.571347 4.329365 6.781239 5.856068 3.057981 7.218921 7.989392 8.186464 2.182018 1.102924 4.675587 4.374167 5.190869 8.924082 9.220046 2.514105 3.110623 1.788641 1.796149 0.000000 5.362415 0.988376 6.067106 6.068899 3.253951 3.798402 1.990116 4.420793 5.082446 4.685802 2.530092 3.930012 6.784685 7.791407 3.270256 4.323268 5.376003 2.360161 4.664241 7.106513 6.911683 8.791222 7.694210 7.904289 0.000000 6.320687 6.075356 0.989128 4.514257 3.938467 5.012937 4.685686 2.532154 5.087071 1.985835 4.413586 3.241668 6.971344 7.825211 5.961531 5.261223 2.380974 5.373550 3.574003 6.333845 7.712515 8.517116 8.522155 7.327709 6.625952 0.000000 1.1865671 0.3514283 0.2851235 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= 159 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5324 LenP2D= 17899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.63D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -688.016679812314 -687.982438829611 0.034240982703 -688.164897728279 -0.182458898669 -687.707617867520 0.457279860760 -688.272426213836 -0.564808346317 -688.304501047648 -0.032074833812 -688.306998931967 -0.002497884320 -688.307077409739 -0.000078477772 -688.307082568309 -0.000005158570 -688.307084178823 -0.000001610514 -688.307017832510 0.000066346314 -688.307017973642 -0.000000141133 -688.307017950103 0.000000023539 -688.307018027940 -0.000000077836 -688.307018033431 -0.000000005491 -688.307018033927 -0.000000000497 -688.307018033970 -0.000000000043 -688.307018033990 -0.000000000020 -688.307018034 18 6.850434442803e+02 -3.325954795467e+03 1.094770440319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.38833991e-01 6.06159167e-01 -1.07921870e-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 26 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001831178 -0.001798992 0.000257100 0.000014478 0.000037141 0.000006136 0.000020690 0.000042782 -0.000019098 0.000904837 0.012912127 -0.000288621 -0.000212065 -0.000118038 -0.000057826 0.000138517 -0.000769086 -0.000117207 0.000046571 -0.000052819 -0.000062553 -0.000026277 0.000074917 0.000086734 0.000629493 -0.010124833 -0.000013959 0.000031014 -0.000013060 0.000035415 -0.000001870 -0.000024107 -0.000001643 -0.000015494 0.000041499 0.000001261 0.000178802 -0.000307705 0.000191388 -0.000088266 -0.000091550 0.000070292 0.000067866 0.000003174 -0.000051450 0.000025970 -0.000044221 0.000030233 0.000080222 0.000009896 -0.000014851 0.000004071 0.000004084 -0.000004045 -0.000003870 0.000004694 0.000001090 -0.000074440 0.000097332 -0.000118479 0.000097464 0.000102817 0.000090688 -0.000018795 0.000014531 -0.000014628 0.000023029 0.000010364 0.000000250 -0.000016533 0.000000380 -0.000029529 0.000020938 -0.000005005 -0.000005519 0.000004826 -0.000006325 0.000028821 0.012912127 0.001888465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -688.307162010907 -688.307229869317 -0.000067858410 -688.307226716495 0.000003152821 -688.307230539219 -0.000003822723 -688.307210760934 0.000019778285 -688.307210762740 -0.000000001806 -688.307210925641 -0.000000162900 -688.307210949951 -0.000000024311 -688.307210980084 -0.000000030132 -688.307210980551 -0.000000000467 -688.307210980566 -0.000000000015 -688.307210980578 -0.000000000012 -688.307210981 12 6.850820980029e+02 -3.329508450970e+03 1.096524643953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 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 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 -18.805811 -18.792799 -18.785634 -18.761029 -10.030595 -9.964632 -9.961752 -9.956491 -9.923632 -9.914503 -9.913057 -9.906119 -9.903857 -9.895365 -1.006646 -0.968778 -0.962427 -0.929266 -0.780037 -0.723964 -0.697936 -0.669834 -0.649645 -0.589470 -0.577176 -0.537790 -0.500319 -0.499114 -0.483641 -0.453424 -0.431947 -0.416198 -0.412236 -0.395116 -0.388372 -0.385009 -0.377849 -0.363131 -0.357155 -0.347841 -0.335025 -0.331144 -0.326205 -0.320117 -0.310737 -0.294812 -0.290970 -0.258699 -0.256446 -0.230471 -0.223551 -0.178169 -0.049449 -0.040241 -0.014368 0.026153 0.044486 0.052691 0.086011 0.094552 0.100484 0.102910 0.128838 0.137045 0.140135 0.155233 0.158790 0.161722 0.167010 0.178816 0.185515 0.190234 0.194095 0.197703 0.212660 0.228636 0.249027 0.252351 0.258119 0.264232 0.267617 0.277891 0.286247 0.300712 0.303968 0.305745 0.334052 0.341914 0.352434 0.369228 0.370272 0.373551 0.379033 0.388954 0.394792 0.407378 0.416575 0.420641 0.423930 0.451526 0.463257 0.471675 0.490150 0.505924 0.510355 0.524621 0.541169 0.559141 0.584732 0.627423 0.646360 0.654102 0.676546 0.704948 0.710986 0.723923 0.730107 0.745657 0.788072 0.808810 0.823993 0.833953 0.857008 0.868531 0.882269 0.912086 0.925845 0.933089 0.957879 0.974308 0.979389 1.004899 1.020325 1.039279 1.051614 1.081050 1.084874 1.121222 1.125707 1.159414 1.168499 1.237551 1.255251 1.332424 1.390549 1.425977 1.664847 1.686608 1.710210 1.762991 22.262536 22.436931 22.483905 22.531022 22.580694 22.611239 22.646623 22.675041 22.689443 22.780405 41.499365 41.508748 41.534538 41.542625 29.115820 29.117104 29.117096 29.117125 15.957506 15.956202 15.957022 15.959685 15.955507 15.954686 15.954969 15.954927 15.953528 15.956922 2.485810 2.573541 2.580300 2.814640 1.596147 1.539643 1.553843 1.826862 1.646904 1.575096 1.606908 1.720012 1.731518 1.694430 1.434479 1.406959 1.346863 1.782226 1.590043 1.293356 1.433879 1.568683 1.342703 1.496204 1.300297 1.453631 1.442589 1.694392 1.521952 1.585003 2.259569 1.930665 1.949009 2.054679 2.185140 2.060548 1.555183 1.879243 2.072503 1.632553 1.822654 1.494162 1.480806 2.162020 1.638630 1.267891 1.773141 1.157057 1.819767 1.355561 1.715620 1.215717 1.562612 1.198697 1.492112 1.305290 1.623564 1.268785 1.506582 1.697668 1.686495 1.337503 1.535951 1.507053 1.598681 1.276175 1.279012 1.622735 1.268616 1.353452 1.531799 1.568657 2.103124 1.530227 1.822275 2.170959 1.832650 1.723408 1.917377 1.835380 1.872338 2.256858 1.828209 2.236115 1.784150 2.309752 2.073070 2.398738 2.254154 1.831677 1.999159 1.838830 2.366561 2.248804 2.553685 3.071918 2.521624 2.369862 2.262614 2.613261 2.634694 2.641407 2.499544 2.564515 2.519193 2.728887 2.574318 3.087052 2.835522 2.731793 3.063333 2.772795 2.828767 2.855733 2.910096 2.933949 2.941831 2.662320 2.650537 2.932904 2.783471 2.597124 2.570338 2.761151 2.718794 2.725079 2.915155 2.753739 2.801728 2.805305 2.876014 2.912435 4.993742 5.059389 5.274642 5.117895 57.409658 57.401252 57.406578 57.407964 57.405710 57.380569 57.398804 57.397287 57.390814 57.383199 105.849572 105.847715 105.843071 105.842839 6.850820980029D+02 PT1436.600S 2018-04-27T11:08:27.000+02:00 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 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.257822 -0.449150 -0.442096 -0.272819 0.368231 -0.620400 0.085419 -0.527253 0.279734 0.304616 -0.346275 -0.349918 -0.265028 -0.661087 0.290630 0.249160 0.276282 0.218649 0.252011 0.236940 0.225311 0.217671 0.229228 0.244106 0.357750 0.356110 0.00000 -9.96463 -9.96175 -9.95649 -9.92363 -9.91450 -9.91306 -9.90612 -9.90386 -9.89536 -1.00665 -0.96878 -0.96243 -0.92927 -0.78004 -0.72396 -0.69794 -0.66983 -0.64964 -0.58947 -0.57718 -0.53779 -0.50032 -0.49911 -0.48364 -0.45342 -0.43195 -0.41620 -0.41224 -0.39512 -0.38837 -0.38501 -0.37785 -0.36313 -0.35715 -0.34784 -0.33502 -0.33114 -0.32620 -0.32012 -0.31074 -0.29481 -0.29097 -0.25870 -0.25645 -0.23047 -0.22355 -0.17817 -0.04945 -0.04024 -0.01437 0.02615 0.04449 0.05269 0.08601 0.09455 0.10048 0.10291 0.12884 0.13705 0.14014 0.15523 0.15879 0.16172 0.16701 0.17882 0.18552 0.19023 0.19410 0.19770 0.21266 0.22864 0.24903 0.25235 0.25812 0.26423 0.26762 0.27789 0.28625 0.30071 0.30397 0.30575 0.33405 0.34191 0.35243 0.36923 0.37027 0.37355 0.37903 0.38895 0.39479 0.40738 0.41657 0.42064 0.42393 0.45153 0.46326 0.47168 0.49015 0.50592 0.51035 0.52462 0.54117 0.55914 0.58473 0.62742 0.64636 0.65410 0.67655 0.70495 0.71099 0.72392 0.73011 0.74566 0.78807 0.80881 0.82399 0.83395 0.85701 0.86853 0.88227 0.91209 0.92585 0.93309 0.95788 0.97431 0.97939 1.00490 1.02033 1.03928 1.05161 1.08105 1.08487 1.12122 1.12571 1.15941 1.16850 1.23755 1.25525 1.33242 1.39055 1.42598 1.66485 1.68661 1.71021 1.76299 22.26254 22.43693 22.48390 22.53102 22.58069 22.61124 22.64662 22.67504 22.68944 22.78041 41.49936 41.50875 41.53454 41.54263 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 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 -18.80581 -18.79280 -18.78563 -18.76103 -10.03060 -9.96463 -9.96175 -9.95649 -9.92363 -9.91450 -9.91306 -9.90612 -9.90386 -9.89536 -1.00665 -0.96878 -0.96243 -0.92927 -0.78004 -0.72396 -0.69794 -0.66983 -0.64964 -0.58947 -0.57718 -0.53779 -0.50032 -0.49911 -0.48364 -0.45342 -0.43195 -0.41620 -0.41224 -0.39512 -0.38837 -0.38501 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13244 0.85924 0.95567 0.89263 1.04294 1.18911 1.17446 0.23593 0.38950 0.38512 1.13229 0.85947 0.94601 0.90030 1.18188 0.97273 1.30162 0.41680 0.22083 0.51684 1.13231 0.85945 0.94779 0.90051 1.17429 0.97231 1.30730 0.40661 0.21764 0.52377 1.13252 0.85918 0.97332 0.86014 1.23456 1.04939 1.09676 0.43790 0.21550 0.40588 1.17435 0.81401 0.75124 0.39314 0.87197 0.91097 0.80977 -0.09740 -0.18864 0.18972 1.17416 0.81415 0.72091 0.72196 0.85943 0.94317 0.91362 0.08946 0.20488 0.18736 1.17442 0.81392 0.76615 0.37323 0.91377 0.78032 0.84370 0.04643 0.01332 0.19122 1.17429 0.81404 0.74055 0.58197 0.89913 0.93287 0.81138 0.09716 0.22410 0.24738 1.17469 0.81393 0.80892 0.25701 0.81517 0.86161 0.74277 0.06505 0.04165 0.13698 1.17444 0.81404 0.77160 0.30881 0.91484 0.78967 0.82990 -0.03989 -0.04376 0.17670 1.17433 0.81415 0.74517 0.52546 0.88990 0.92799 0.81463 0.05620 0.13997 0.25780 1.17434 0.81414 0.74967 0.54253 0.92538 0.89853 0.80375 0.16169 0.04326 0.23591 1.17445 0.81421 0.75110 0.60702 0.77922 0.91388 0.88014 0.06181 0.15592 0.12739 1.17423 0.81441 0.72789 0.67433 0.88995 0.93049 0.89778 0.16016 0.22000 0.17493 0.50455 0.20416 0.50298 0.25054 0.50674 0.22049 0.51332 0.26805 0.51116 0.23678 0.51020 0.25534 0.51593 0.25904 0.50705 0.27505 0.50853 0.26300 0.50846 0.24362 0.48435 0.15790 0.48450 0.15950 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 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.257032 -0.448781 -0.441970 -0.265138 0.370858 -0.629123 0.083531 -0.522864 0.282213 0.303645 -0.345598 -0.349196 -0.265130 -0.664179 0.291286 0.246485 0.272764 0.218635 0.252062 0.234459 0.225026 0.217901 0.228472 0.247921 0.357751 0.356002 0.00000 5.06969177e-01 5.86623626e-01 -1.16438777e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2886 1.4910 -0.2960 1.9928 -72.9073 -74.3205 -82.6342 -9.0877 -2.1500 -1.1487 3.7134 2.3002 -6.0136 -9.0877 -2.1500 -1.1487 40.9738 24.9069 -15.4308 -46.4752 32.3400 -23.6317 4.2086 1.3844 -9.9911 9.5538 -3408.2666 -729.6220 -222.6286 -78.8563 -64.0644 51.1907 -53.7931 -26.3575 -45.6127 -765.3749 -651.8589 -210.5735 -23.6510 -17.5594 33.6915 0 -688.307211 4.838E-9 1.158E-5 2.7608105,1.7101353,-4.4709457,-6.7564987,-1.5984927,-0.8539944 C01 [X(C10H12O4)] 0.5069692 0.5866236 -0.1164388 @ -0.000017777 0.000014714 -0.000010842 0.000003508 -0.000000911 -0.000001527 0.000003193 -0.000004165 -0.000001633 -0.000003182 -0.000052560 0.000008602 -0.000007299 -0.000018549 -0.000010802 0.000029837 -0.000000816 0.000006613 -0.000010640 0.000003910 0.000004707 0.000005402 0.000008887 -0.000009267 -0.000003526 0.000058078 -0.000001319 -0.000011468 0.000008549 0.000007390 0.000007082 0.000002225 0.000003996 -0.000001221 -0.000011817 0.000001566 0.000019237 -0.000010297 0.000009945 -0.000004716 -0.000007816 -0.000000493 -0.000000028 0.000001679 -0.000003794 -0.000006591 0.000008029 0.000000023 -0.000001681 -0.000002718 0.000008868 -0.000001066 -0.000002295 -0.000001778 -0.000000292 -0.000002110 0.000003308 -0.000001000 -0.000002778 -0.000003438 -0.000001853 -0.000000184 -0.000000951 -0.000001812 0.000003311 -0.000005452 0.000005093 0.000004854 -0.000004547 0.000002335 0.000005085 -0.000005766 -0.000000759 -0.000001153 -0.000004860 -0.000000776 -0.000001151 0.000011454 184.10459999999995 AuxInfo=1/0/N:14,13,12,11,8,6,5,10,7,9,3,2,4,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:26OOOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s2s5;s5;s1s4s6;s3s8;s7;s10s11;s1;s13;s6;s6;s8;s11;s12;s13;s13;s14;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000297396 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:14,13,12,11,8,6,5,10,7,9,3,2,4,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:26OOOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s2s5;s5;s1s4s6;s3s8;s7;s10s11;s1;s13;s6;s6;s8;s11;s12;s13;s13;s14;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3927.inp" -scrdir="/scratch/" chk=000297396-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 000297396 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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| 0.000101 0.000037 0.101440 0.033870 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.145715e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 859.5945244468 164 384 164 52 52 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 26 26 26 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 0 184.10459999999995 AuxInfo=1/0/N:14,13,12,11,8,6,5,10,7,9,3,2,4,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:26OOOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s2s5;s5;s1s4s6;s3s8;s7;s10s11;s1;s13;s6;s6;s8;s11;s12;s13;s13;s14;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.472317 0.000000 6.543444 5.636277 0.000000 2.330365 5.125669 4.996967 0.000000 3.551262 2.417854 3.764082 3.125224 0.000000 2.399655 2.813586 5.053156 2.481338 1.527114 0.000000 4.460401 1.415096 4.221421 4.486732 1.419309 2.544129 0.000000 4.268359 3.709439 2.476616 3.050219 1.414881 2.576617 2.434184 0.000000 1.394189 4.126002 5.357424 1.255610 2.557540 1.522463 3.757593 3.057379 0.000000 5.555990 4.227007 1.409841 4.364672 2.458750 3.872716 2.812506 1.413565 4.423942 0.000000 5.707758 2.477001 3.697095 5.467438 2.464179 3.853630 1.415104 2.815971 4.936113 2.431865 0.000000 6.177432 3.758052 2.403693 5.425863 2.854231 4.380861 2.450483 2.453141 5.213280 1.411454 1.408742 0.000000 1.498380 5.923240 7.333638 2.765943 4.842043 3.796365 5.828812 5.292465 2.462061 6.540936 6.984703 7.300343 0.000000 2.491844 6.881245 8.290595 3.346110 5.773877 4.512384 6.854483 6.207769 3.233840 7.547972 8.090390 8.400721 1.531054 0.000000 2.394973 2.317563 5.896744 3.334788 2.163175 1.099093 2.621380 3.457272 2.154073 4.615537 4.030923 4.852329 3.893078 4.641868 0.000000 3.078911 3.362236 5.369176 2.806408 2.161609 1.109234 3.141940 2.988360 2.126286 4.276756 4.386872 4.851822 4.376996 4.758863 1.780376 0.000000 4.096619 4.578914 2.747698 2.346880 2.163453 2.770052 3.423255 1.097343 2.775545 2.189743 3.913210 3.451395 4.903383 5.672136 3.806149 3.027922 0.000000 6.517205 2.730404 4.572411 6.497402 3.457335 4.726872 2.183461 3.913756 5.874970 3.426255 1.097787 2.170461 7.822188 8.957960 4.713197 5.249045 5.010989 0.000000 7.227879 4.659416 2.603602 6.418294 3.947440 5.474163 3.449626 3.438090 6.273304 2.168937 2.187617 1.093356 8.305659 9.437686 5.927022 5.922585 4.348177 2.518665 0.000000 2.124319 6.249745 6.771458 2.442581 4.831131 4.048954 5.911928 4.992389 2.582105 6.151317 6.920909 7.031337 1.104103 2.190570 4.374495 4.672971 4.485013 7.820482 7.978508 0.000000 2.055363 6.140756 7.992450 3.752816 5.407859 4.428461 6.201085 5.975202 3.279211 7.142877 7.336042 7.759192 1.101557 2.197679 4.295143 5.127011 5.721720 8.073620 8.737544 1.810563 0.000000 3.446303 7.899450 9.036940 4.156271 6.754664 5.562741 7.843679 7.091332 4.210993 8.388990 9.036053 9.284768 2.170123 1.105891 5.700548 5.838165 6.493581 9.908414 10.293711 2.556247 2.538609 0.000000 2.722586 6.811062 8.917388 4.024386 6.040292 4.640178 6.998689 6.680190 3.628670 8.050793 8.319289 8.789678 2.183539 1.103682 4.556367 4.799326 6.257582 9.115299 9.856367 3.107243 2.551552 1.789834 0.000000 2.801832 6.946969 7.871551 2.885258 5.571347 4.329365 6.781239 5.856068 3.057982 7.218921 7.989392 8.186464 2.182019 1.102924 4.675587 4.374168 5.190869 8.924082 9.220046 2.514105 3.110622 1.788641 1.796149 0.000000 5.362414 0.988376 6.067105 6.068899 3.253950 3.798402 1.990115 4.420793 5.082446 4.685802 2.530092 3.930012 6.784685 7.791407 3.270257 4.323267 5.376002 2.360160 4.664240 7.106513 6.911682 8.791221 7.694210 7.904289 0.000000 6.320687 6.075355 0.989128 4.514257 3.938467 5.012937 4.685686 2.532155 5.087070 1.985835 4.413586 3.241668 6.971344 7.825211 5.961531 5.261223 2.380974 5.373551 3.574003 6.333845 7.712514 8.517115 8.522155 7.327709 6.625952 0.000000 C10H12O4 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 0 184.10459999999995 AuxInfo=1/0/N:14,13,12,11,8,6,5,10,7,9,3,2,4,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:26OOOO1C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s2s5;s5;s1s4s6;s3s8;s7;s10s11;s1;s13;s6;s6;s8;s11;s12;s13;s13;s14;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1865673 0.3514283 0.2851235 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= 5886 NPrTT= 30220 LenC2= 5324 LenP2D= 17899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.63D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 160 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -688.017863564810 -687.992159460220 0.025704104590 -688.171532759115 -0.179373298895 -687.705630249910 0.465902509205 -688.269834656799 -0.564204406889 -688.304994533349 -0.035159876550 -688.307139374882 -0.002144841533 -688.307205678935 -0.000066304053 -688.307210829309 -0.000005150374 -688.307212328966 -0.000001499656 -688.307181392096 0.000030936870 -688.307181498126 -0.000000106030 -688.307181496350 0.000000001776 -688.307181553999 -0.000000057649 -688.307181558544 -0.000000004545 -688.307181558821 -0.000000000277 -688.307181558855 -0.000000000034 -688.307181558869 -0.000000000014 -688.307181559 18 6.850821788448e+02 -3.329508662170e+03 1.096524777320e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790972. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.19D-15 1.23D-09 XBig12= 2.75D+02 1.04D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 1.06D+02 2.11D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 3.80D-01 5.88D-02. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 1.28D-04 1.22D-03. 53 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 2.14D-08 1.57D-05. 7 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 1.87D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 8.44D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.860 -3.011 134.166 8.791 3.740 73.401 246.300 -18.327 288.760 26.447 14.180 119.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1048.200S 2018-04-27T11:13:08.000+02:00 -18.80581 -18.79280 -18.78563 -18.76102 -10.03059 -9.96463 -9.96175 -9.95649 -9.92363 -9.91450 -9.91306 -9.90612 -9.90386 -9.89536 -1.00664 -0.96878 -0.96243 -0.92927 -0.78003 -0.72396 -0.69794 -0.66983 -0.64964 -0.58947 -0.57718 -0.53779 -0.50032 -0.49911 -0.48364 -0.45342 -0.43195 -0.41620 -0.41223 -0.39511 -0.38837 -0.38501 -0.37785 -0.36313 -0.35715 -0.34784 -0.33502 -0.33114 -0.32621 -0.32012 -0.31074 -0.29481 -0.29097 -0.25870 -0.25645 -0.23047 -0.22355 -0.17816 -0.04945 -0.04023 -0.01437 0.02615 0.04449 0.05269 0.08600 0.09455 0.10049 0.10292 0.12885 0.13705 0.14014 0.15524 0.15879 0.16173 0.16701 0.17881 0.18552 0.19024 0.19410 0.19770 0.21265 0.22864 0.24904 0.25237 0.25813 0.26425 0.26760 0.27787 0.28622 0.30074 0.30395 0.30575 0.33408 0.34194 0.35245 0.36925 0.37027 0.37357 0.37902 0.38897 0.39478 0.40737 0.41658 0.42065 0.42392 0.45154 0.46326 0.47168 0.49016 0.50589 0.51036 0.52466 0.54120 0.55914 0.58470 0.62745 0.64636 0.65410 0.67652 0.70496 0.71099 0.72393 0.73012 0.74565 0.78808 0.80879 0.82399 0.83395 0.85701 0.86853 0.88224 0.91209 0.92583 0.93309 0.95786 0.97430 0.97939 1.00490 1.02032 1.03932 1.05160 1.08106 1.08487 1.12124 1.12571 1.15938 1.16846 1.23756 1.25526 1.33245 1.39053 1.42599 1.66485 1.68661 1.71022 1.76303 22.26254 22.43693 22.48391 22.53103 22.58069 22.61124 22.64662 22.67504 22.68944 22.78041 41.49937 41.50875 41.53454 41.54263 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 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.257068 -0.448797 -0.441987 -0.265146 0.370716 -0.629094 0.083490 -0.522568 0.282219 0.303718 -0.345677 -0.349182 -0.265035 -0.664145 0.291326 0.246478 0.272656 0.218614 0.252051 0.234426 0.225013 0.217900 0.228455 0.247896 0.357745 0.355996 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 O O O O C C C C C C C C C C -0.257068 -0.091052 -0.085991 -0.265146 0.370716 -0.091289 0.083490 -0.249912 0.282219 0.303718 -0.127063 -0.097132 0.194404 0.030106 0.00000 -4.66134426e-01 6.00747056e-01 1.91177094e-01 1.55860417e+02 -3.01083300e+00 1.34165959e+02 8.79103709e+00 3.74016426e+00 7.34006167e+01 -15.9658 -11.2728 -1.1382 -0.0007 -0.0004 0.0001 3.5495 21.7435 47.7775 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 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 -11.9902 20.1817 47.7533 97.3202 116.8558 138.2518 195.7837 202.8819 242.7837 277.3381 303.3553 333.9218 341.5617 346.7619 357.6021 420.9715 434.0880 458.0528 488.4265 526.4993 575.2812 611.0046 691.7131 709.8561 717.0243 760.5290 795.7017 803.9678 817.5969 876.0014 902.0706 917.2963 940.8286 955.4736 1016.5978 1066.5998 1094.8850 1116.8283 1133.0646 1149.0468 1156.2251 1172.3111 1214.9414 1228.5876 1263.3276 1277.7971 1307.8284 1337.2763 1358.3759 1389.7353 1398.0896 1429.9512 1455.1142 1456.2073 1462.4999 1484.4820 1510.0225 1616.6956 1626.7765 1629.6842 2983.6517 2993.0558 3031.0960 3088.2303 3093.8488 3113.6877 3117.4627 3120.2116 3124.5695 3176.0528 3584.5531 3594.7848 4.2145 4.2198 3.2475 4.3073 5.0294 5.8709 1.4447 3.7741 3.3635 2.1774 1.1161 4.1368 1.1832 3.3243 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