Gaussian 09 GINC-KIMIK2032 CBGUSER 000236124 EM64L-G09RevD.01 16-Dec-2017 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:12,10,11,8,9,7,13,5,6,14,3,4,1,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:26OOOO1C3C3C3C3C3CC3CCC3HHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s5;s6;s1;s8s9;s10;s2;s3s4s13;s7;s8;s9;s10;s10;s11;s13;s13;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17123.inp" -scrdir="/scratch/" chk=000236124.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 000236124 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 6 6 7 8 8 9 9 10 10 10 11 12 12 12 13 13 13 5 10 6 13 14 26 14 7 8 7 9 15 11 16 11 17 12 18 19 20 23 24 25 14 21 22 1.3684 1.4669 1.3873 1.436 1.3777 0.9951 1.2017 1.4115 1.4019 1.3904 1.4109 1.0877 1.4018 1.0821 1.3907 1.0858 1.5153 1.1033 1.1034 1.0917 1.0958 1.0993 1.0994 1.5213 1.1125 1.1085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 14 1 1 7 2 2 7 5 5 6 5 5 11 6 6 11 1 1 1 12 12 18 8 8 9 10 10 10 23 23 24 2 2 2 14 14 21 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 10 13 26 7 8 8 7 9 9 6 15 15 11 16 16 11 17 17 12 18 19 18 19 19 9 20 20 23 24 25 24 25 25 14 21 22 21 22 22 4 13 13 118.4401 118.5837 113.2205 112.5417 125.3227 122.1356 125.1481 111.9757 122.8757 116.9249 119.267 123.8042 118.5026 121.8288 119.6685 118.1295 119.7979 122.0718 103.025 108.2944 108.2949 112.9375 112.9464 110.8563 121.4312 119.1331 119.4357 111.4177 111.2895 111.2716 108.1118 108.1148 106.427 110.5718 101.8318 111.1926 110.2387 112.1485 110.3995 120.6364 108.2485 131.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 5 13 13 6 6 6 26 26 1 1 8 8 1 1 7 7 2 2 9 9 2 2 7 7 5 5 16 16 6 6 17 17 1 1 1 18 18 18 19 19 19 2 2 21 21 22 22 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 5 5 10 10 10 6 6 13 13 13 14 14 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 7 8 12 18 19 7 9 14 21 22 4 13 6 15 6 15 11 16 11 16 5 15 5 15 11 17 11 17 9 20 9 20 8 20 8 20 23 24 25 23 24 25 23 24 25 3 4 3 4 3 4 -179.6729 0.3346 179.8986 -60.2473 60.034 -4.7105 175.5598 76.8473 -166.0145 -48.4216 -2.317 179.4898 -179.9418 0.7378 0.051 -179.2694 -179.8623 -0.0163 0.1459 179.9918 -179.8576 -0.5711 -0.1561 179.1304 179.7958 0.1054 0.0589 -179.6315 -0.2492 179.8053 179.9015 -0.0441 0.1505 -179.9041 179.8335 -0.2212 179.6697 -59.5838 58.9318 63.0705 -176.1831 -57.6674 -63.7263 57.0202 175.5358 -121.4545 60.6081 126.7194 -51.218 3.2719 -174.6655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 156 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= 5365 LenP2D= 18088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.92D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00533 0.00568 0.00816 0.01894 0.01991 0.02025 0.02046 0.02060 0.02068 0.02082 0.02103 0.02137 0.02144 0.02159 0.02729 0.04618 0.05456 0.05572 0.05779 0.05808 0.06452 0.07307 0.11012 0.11904 0.13485 0.14403 0.15359 0.15945 0.16000 0.16006 0.16015 0.16036 0.16062 0.16338 0.21841 0.22024 0.22992 0.23448 0.23651 0.23856 0.25002 0.25345 0.26325 0.28792 0.30397 0.30906 0.31459 0.32580 0.32867 0.33301 0.33315 0.33751 0.33901 0.34189 0.34623 0.35186 0.35416 0.35962 0.36752 0.41013 0.41177 0.41904 0.44540 0.45110 0.46717 0.47135 0.48231 0.48561 0.51124 0.51985 0.93956 RFO step: Lambda=-1.09503681D-07. 1 2 3 0.00185045 0.00000208 0.00000000 0.00000122 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 2.65356 2.78975 2.67160 2.73417 2.65534 1.88107 2.34772 2.68080 2.67463 2.66142 2.67825 2.06617 2.67673 2.06518 2.65622 2.06551 2.88421 2.09683 2.09661 2.07031 2.08863 2.08489 2.08511 2.89462 2.08539 2.09254 2.05497 2.06712 1.91363 1.99783 2.17471 2.11064 2.16805 2.00101 2.11399 2.07739 2.05215 2.15348 2.06964 2.12166 2.09188 2.07330 2.07962 2.13026 1.86426 1.91002 1.90838 1.94244 1.94312 1.89521 2.12140 2.07998 2.08180 1.92130 1.93107 1.93207 1.89390 1.89360 1.89089 1.97491 1.84209 1.96730 1.88420 1.90759 1.88271 2.15308 1.89337 2.23643 -3.11840 0.02081 3.12817 -1.05029 1.02354 -0.00583 3.11782 1.35732 -2.86919 -0.81840 0.01682 -3.09986 3.13874 0.01619 -0.00056 -3.12311 -3.13690 0.00074 0.00216 3.13979 3.12255 -0.03926 0.00000 3.12138 -3.12533 0.02090 -0.00107 -3.13802 -0.00329 3.13840 -3.14099 0.00069 0.00275 -3.13894 3.13955 -0.00213 -3.13963 -1.04641 1.05005 1.05968 -3.13029 -1.03382 -1.05736 1.03586 3.13233 -3.07216 0.09589 1.17909 -1.93604 -0.86438 2.30367 -0.00006 -0.00001 -0.00003 -0.00005 0.00000 -0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00005 -0.00011 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00006 -0.00009 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 0.00003 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 0.00001 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 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00002 -0.00009 -0.00006 0.00004 -0.00016 -0.00001 0.00000 0.00003 -0.00004 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00001 -0.00008 -0.00037 0.00018 0.00003 -0.00008 0.00005 -0.00009 0.00016 -0.00006 0.00000 -0.00007 0.00008 -0.00003 -0.00003 0.00006 0.00006 -0.00004 -0.00002 0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00005 0.00006 -0.00008 0.00000 0.00000 -0.00002 0.00008 -0.00005 -0.00003 0.00004 0.00008 -0.00013 -0.00012 -0.00014 -0.00079 -0.00051 -0.00133 -0.00127 -0.00130 0.00058 0.00053 -0.00003 -0.00020 -0.00007 -0.00024 -0.00003 -0.00007 0.00002 -0.00002 0.00040 0.00058 0.00010 0.00028 -0.00035 -0.00026 -0.00008 0.00001 0.00001 0.00005 0.00004 0.00008 0.00002 -0.00002 -0.00006 -0.00010 0.00004 0.00006 0.00001 0.00000 0.00002 -0.00003 0.00006 0.00009 0.00003 0.00031 0.00026 0.00021 0.00016 0.00025 0.00019 -0.00010 0.00004 -0.00001 -0.00011 0.00006 -0.00005 -0.00006 -0.00004 0.00004 0.00003 0.00001 0.00000 0.00002 0.00002 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00009 -0.00006 0.00001 -0.00002 0.00009 -0.00002 0.00001 0.00010 -0.00010 0.00008 -0.00002 -0.00006 0.00011 -0.00010 -0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00004 0.00003 -0.00010 0.00002 -0.00003 0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00001 0.00001 0.00003 0.00003 0.00003 0.00020 0.00001 0.00004 -0.00011 -0.00013 -0.00002 0.00018 -0.00032 0.00014 0.00036 0.00035 -0.00042 -0.00041 -0.00041 -0.00097 -0.00102 0.00052 0.00050 0.00050 0.00035 -0.00003 0.00004 0.00027 0.00004 0.00028 0.00002 -0.00005 0.00002 -0.00006 -0.00016 -0.00041 -0.00011 -0.00036 0.00016 0.00002 0.00012 -0.00003 -0.00001 0.00003 0.00006 0.00010 -0.00006 -0.00009 0.00009 0.00006 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00004 -0.00006 -0.00009 -0.00004 -0.00068 -0.00109 -0.00073 -0.00114 -0.00058 -0.00099 -0.00012 -0.00004 -0.00006 -0.00007 -0.00010 -0.00006 -0.00007 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00003 0.00004 -0.00004 0.00005 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00011 -0.00001 0.00000 -0.00010 -0.00028 0.00016 0.00004 0.00002 -0.00006 -0.00001 0.00014 -0.00012 0.00011 -0.00017 0.00006 0.00001 -0.00004 0.00003 0.00007 -0.00008 0.00001 -0.00008 0.00005 -0.00002 0.00004 0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00007 -0.00001 0.00000 0.00004 0.00004 0.00001 0.00025 0.00007 -0.00004 -0.00012 -0.00013 -0.00004 0.00026 -0.00036 0.00012 0.00040 0.00044 -0.00055 -0.00052 -0.00055 -0.00176 -0.00153 -0.00081 -0.00077 -0.00080 0.00093 0.00050 0.00001 0.00007 -0.00003 0.00004 -0.00001 -0.00012 0.00003 -0.00008 0.00024 0.00017 -0.00001 -0.00008 -0.00019 -0.00025 0.00004 -0.00002 0.00000 0.00008 0.00011 0.00018 -0.00003 -0.00011 0.00003 -0.00005 0.00004 0.00004 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00037 -0.00083 -0.00052 -0.00098 -0.00033 -0.00080 2.65344 2.78971 2.67153 2.73410 2.65524 1.88101 2.34766 2.68079 2.67463 2.66145 2.67827 2.06620 2.67675 2.06522 2.65618 2.06555 2.88421 2.09684 2.09661 2.07030 2.08861 2.08491 2.08514 2.89472 2.08538 2.09253 2.05487 2.06684 1.91379 1.99787 2.17472 2.11059 2.16804 2.00114 2.11387 2.07750 2.05197 2.15354 2.06965 2.12162 2.09191 2.07337 2.07954 2.13027 1.86419 1.91006 1.90836 1.94248 1.94316 1.89516 2.12139 2.07999 2.08181 1.92124 1.93106 1.93207 1.89394 1.89364 1.89089 1.97516 1.84216 1.96726 1.88408 1.90746 1.88267 2.15333 1.89301 2.23655 -3.11800 0.02124 3.12761 -1.05081 1.02299 -0.00760 3.11629 1.35651 -2.86996 -0.81920 0.01775 -3.09937 3.13874 0.01626 -0.00059 -3.12308 -3.13690 0.00062 0.00219 3.13972 3.12279 -0.03909 -0.00001 3.12130 -3.12552 0.02065 -0.00103 -3.13804 -0.00329 3.13847 -3.14088 0.00088 0.00271 -3.13905 3.13958 -0.00218 -3.13959 -1.04637 1.05009 1.05968 -3.13028 -1.03382 -1.05736 1.03586 3.13232 -3.07252 0.09506 1.17857 -1.93703 -0.86471 2.30287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000021 0.007766 0.001850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.852406e-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 2 3 3 4 5 5 6 6 7 8 8 9 9 10 10 10 11 12 12 12 13 13 13 5 10 6 13 14 26 14 7 8 7 9 15 11 16 11 17 12 18 19 20 23 24 25 14 21 22 1.4042 1.4763 1.4137 1.4469 1.4051 0.9954 1.2424 1.4186 1.4154 1.4084 1.4173 1.0934 1.4165 1.0928 1.4056 1.093 1.5263 1.1096 1.1095 1.0956 1.1053 1.1033 1.1034 1.5318 1.1035 1.1073 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 14 1 1 7 2 2 7 5 5 6 5 5 11 6 6 11 1 1 1 12 12 18 8 8 9 10 10 10 23 23 24 2 2 2 14 14 21 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 10 13 26 7 8 8 7 9 9 6 15 15 11 16 16 11 17 17 12 18 19 18 19 19 9 20 20 23 24 25 24 25 25 14 21 22 21 22 22 4 13 13 117.7411 118.4373 109.6431 114.4674 124.6015 120.931 124.22 114.6492 121.1227 119.0258 117.5793 123.3853 118.5815 121.5624 119.8557 118.7913 119.1532 122.055 106.8144 109.4358 109.3419 111.2935 111.3326 108.5873 121.5475 119.174 119.2786 110.0826 110.6423 110.6995 108.5122 108.4955 108.34 113.1542 105.5439 112.7181 107.9564 109.2971 107.8713 123.3621 108.482 128.1379 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 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 10 10 5 5 5 13 13 6 6 6 26 26 1 1 8 8 1 1 7 7 2 2 9 9 2 2 7 7 5 5 16 16 6 6 17 17 1 1 1 18 18 18 19 19 19 2 2 21 21 22 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 5 5 10 10 10 6 6 13 13 13 14 14 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 7 8 12 18 19 7 9 14 21 22 4 13 6 15 6 15 11 16 11 16 5 15 5 15 11 17 11 17 9 20 9 20 8 20 8 20 23 24 25 23 24 25 23 24 25 3 4 3 4 3 -178.671 1.1921 179.2307 -60.1774 58.6445 -0.3342 178.6381 77.7689 -164.3924 -46.8906 0.9635 -177.609 179.8363 0.9275 -0.0323 -178.9411 -179.7309 0.0422 0.1239 179.897 178.9088 -2.2495 0.0 178.8416 -179.0685 1.1977 -0.0612 -179.7951 -0.1883 179.8169 -179.9654 0.0398 0.1574 -179.8478 179.8832 -0.122 -179.8878 -59.955 60.1637 60.715 -179.3522 -59.2336 -60.5824 59.3504 179.469 -176.0216 5.4942 67.5569 -110.9272 -49.5253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 1.13229 0.85936 0.94346 0.89996 1.01519 1.13457 1.30050 0.17923 0.33359 0.46322 1.13229 0.85936 0.94444 0.89664 1.03990 1.10409 1.30736 0.21353 0.28818 0.46331 1.13232 0.85943 0.95159 0.87214 1.23267 1.05459 1.17704 0.47422 0.26558 0.40471 1.13247 0.85919 0.97895 0.82334 1.05298 1.24811 1.10509 0.32016 0.41739 0.23244 1.17442 0.81392 0.77951 0.28211 0.89938 0.84365 0.80857 -0.10395 -0.05831 0.19021 1.17444 0.81399 0.78118 0.26932 0.76090 0.97621 0.81359 -0.03904 -0.15800 0.19605 1.17420 0.81406 0.74067 0.54834 0.90183 0.94416 0.83766 0.10771 0.20323 0.27528 1.17424 0.81417 0.74262 0.51810 0.93844 0.89824 0.83343 0.16421 0.04156 0.29140 1.17429 0.81413 0.74669 0.54444 0.92904 0.91306 0.81129 0.10642 0.14420 0.24515 1.17441 0.81418 0.75054 0.60531 0.68802 0.93964 0.96245 0.03783 0.09488 0.17790 1.17439 0.81410 0.75541 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AuxInfo=1/0/N:12,10,11,8,9,7,13,5,6,14,3,4,1,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:26OOOO1C3C3C3C3C3CC3CCC3HHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s5;s6;s1;s8s9;s10;s2;s3s4s13;s7;s8;s9;s10;s10;s11;s13;s13;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.867927 0.000000 5.848466 3.683168 0.000000 5.294014 2.891640 2.331935 0.000000 1.404202 3.763914 5.539951 4.665244 0.000000 3.674150 1.413749 4.392981 3.351694 2.436139 0.000000 2.373680 2.494318 4.258242 3.527694 1.418618 1.408364 0.000000 2.496437 4.239769 6.661081 5.468415 1.415351 2.829512 2.465721 0.000000 4.229829 2.382989 5.733145 4.389168 2.829360 1.417270 2.460799 2.462822 0.000000 1.476274 6.195173 7.286059 6.613440 2.465973 4.900109 3.731541 2.898676 5.150876 0.000000 3.756702 3.679242 6.718128 5.329221 2.434708 2.429668 2.822306 1.416462 1.405609 4.313544 0.000000 2.410893 7.263814 7.708442 7.345470 3.731267 6.083405 4.772699 4.396263 6.532415 1.526257 5.802317 0.000000 5.098250 1.446862 2.384402 2.498039 4.313863 2.457685 2.896777 5.148599 3.716378 6.544845 4.884519 7.363179 0.000000 5.222426 2.486485 1.405147 1.242362 4.640216 3.193513 3.317407 5.591000 4.451175 6.651128 5.488727 7.321877 1.531766 0.000000 2.525443 2.817018 3.488409 3.269175 2.155031 2.207628 1.093372 3.435226 3.470159 3.999390 3.914619 4.725958 2.638433 2.843018 0.000000 2.793821 5.331719 7.644971 6.437526 2.194715 3.922244 3.463208 1.092849 3.445567 2.599417 2.177592 4.115481 6.224102 6.613635 4.341017 0.000000 5.321559 2.560854 6.140065 4.730504 3.922133 2.170857 3.440407 3.462266 1.093018 6.227018 2.191167 7.622267 4.005790 4.817078 4.366762 4.359049 0.000000 2.121489 6.434946 7.917711 7.282029 2.755281 5.102303 4.076651 2.842411 5.169596 1.109592 4.201830 2.188754 6.905812 7.233381 4.485884 2.347897 6.204792 0.000000 2.120207 6.412302 7.624118 6.632027 2.742864 5.076774 4.054857 2.835422 5.146737 1.109477 4.186094 2.189158 6.890736 6.870652 4.456940 2.355962 6.179412 1.801925 0.000000 4.658352 4.545823 7.739370 6.234831 3.426658 3.422725 3.917864 2.172446 2.163841 4.972185 1.095559 6.495659 5.843854 6.467718 5.010088 2.494562 2.521669 4.728624 4.715722 0.000000 6.170297 2.041312 2.679613 3.123316 5.355357 3.325339 3.948707 6.104085 4.410945 7.613744 5.688924 8.429006 1.103542 2.146246 3.712107 7.189908 4.466021 7.924983 7.974182 6.569759 0.000000 4.659757 2.134728 2.559380 3.242737 4.075563 2.710008 2.721333 5.075825 4.050861 6.117668 5.041468 6.812301 1.107323 2.166453 2.224334 6.102029 4.519089 6.432412 6.627080 6.058057 1.787168 0.000000 3.383856 8.249206 8.799924 8.355097 4.599941 7.012137 5.755899 5.027212 7.320894 2.170145 6.441877 1.105255 8.423756 8.387477 5.792476 4.526215 8.396049 2.535084 2.534756 7.003399 9.492568 7.887966 0.000000 2.662341 7.291813 7.300670 6.939672 3.995670 6.201549 4.858250 4.816023 6.778092 2.175757 6.173871 1.103275 7.266651 7.000113 4.662088 4.663918 7.861517 3.105347 2.534355 6.931598 8.343755 6.776048 1.792524 0.000000 2.664981 7.313200 7.606553 7.560677 4.005486 6.223795 4.877957 4.820949 6.796504 2.176572 6.185338 1.103395 7.282664 7.355801 4.691466 4.660317 7.882470 2.534014 3.106213 6.940941 8.298903 6.589078 1.792432 1.789074 0.000000 6.239543 4.442567 0.995418 2.425102 6.035129 5.063454 4.851755 7.165469 6.360707 7.617264 7.281437 7.943199 3.265441 1.976278 4.070608 8.104162 6.781173 8.351799 7.874363 8.291135 3.569655 3.505770 9.011564 7.407292 7.911350 0.000000 0.9437496 0.3761764 0.2891711 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= 163 163 163 163 163 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 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= 5334 LenP2D= 17876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.06D-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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -687.990162938262 -687.991854498131 -0.001691559869 -688.179901611332 -0.188047113201 -688.010243651192 0.169657960141 -688.253399212774 -0.243155561583 -688.274313795867 -0.020914583092 -688.275050786745 -0.000736990878 -688.275128505512 -0.000077718768 -688.275134360005 -0.000005854493 -688.275169431147 -0.000035071142 -688.275169078779 0.000000352368 -688.275169703358 -0.000000624579 -688.275169737930 -0.000000034572 -688.275169759951 -0.000000022020 -688.275169763552 -0.000000003601 -688.275169763653 -0.000000000101 -688.275169763652 0.000000000001 -688.275169763666 -0.000000000015 -688.275169764 18 6.858103511305e+02 -3.358009437580e+03 1.110029015730e+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= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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. -1.01424992e+00 7.27588943e-01 -3.09930429e-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 -0.007755303 0.014410046 0.000600520 0.009165449 -0.010386526 -0.002184843 -0.016494551 0.025195813 -0.009776421 0.036452096 -0.028417052 0.054624589 0.009009652 -0.001295504 -0.001864223 0.004035036 -0.011875704 0.001381016 -0.000763957 -0.002185307 -0.000705809 -0.004831650 0.001583959 0.000764667 -0.002485842 -0.001360659 0.000718582 0.007801531 0.006329228 -0.001508121 -0.002640494 -0.011612185 0.000810251 -0.006539353 0.005827999 0.000665512 0.013488503 -0.007489026 -0.009780587 -0.021600994 0.021912040 -0.044046779 -0.000106631 0.002681448 -0.000041713 -0.007461111 -0.000354729 0.001152179 0.003857723 -0.002484433 -0.000493460 -0.005078905 -0.001757032 -0.000183940 -0.004716389 -0.001745774 0.001798394 -0.001070471 -0.002625499 0.000241635 -0.002890487 0.008757389 0.002174630 0.002899954 0.002083654 0.004090032 -0.006397444 0.000223087 0.000938714 0.001446051 -0.000991981 0.003627435 0.000345474 -0.001407141 -0.003733136 0.002332113 -0.003016113 0.000730875 0.054624589 0.011754330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -688.287855670920 -688.287906145761 -0.000050474841 -688.287904098882 0.000002046879 -688.287906638189 -0.000002539307 -688.287906643344 -0.000000005155 -688.287906676792 -0.000000033448 -688.287906677514 -0.000000000722 -688.287906677642 -0.000000000128 -688.287906677656 -0.000000000014 -688.287906678 9 6.850859850188e+02 -3.323711439196e+03 1.093365354665e+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= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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. (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 -18.823085 -18.799657 -18.787685 -18.781648 -10.050256 -9.980738 -9.966393 -9.964850 -9.955998 -9.907968 -9.902488 -9.899978 -9.896043 -9.894016 -1.030099 -0.978252 -0.963538 -0.950987 -0.774753 -0.714017 -0.701443 -0.670551 -0.654299 -0.586527 -0.575135 -0.544710 -0.522014 -0.492192 -0.469651 -0.450821 -0.444328 -0.437397 -0.429082 -0.419971 -0.414720 -0.382985 -0.372659 -0.361246 -0.353461 -0.349691 -0.348826 -0.330768 -0.327964 -0.325923 -0.297833 -0.291154 -0.289096 -0.278992 -0.260722 -0.246647 -0.204398 -0.187149 -0.063205 -0.031408 -0.018849 0.019213 0.052552 0.060631 0.079597 0.091488 0.096256 0.107282 0.117600 0.137911 0.140051 0.148726 0.150955 0.153057 0.162261 0.169180 0.174741 0.180995 0.183937 0.196775 0.206082 0.222368 0.234972 0.242117 0.265855 0.266017 0.268957 0.281697 0.291330 0.300527 0.303703 0.310332 0.312249 0.319549 0.328918 0.350003 0.369760 0.371250 0.380634 0.384908 0.388345 0.397979 0.418312 0.423476 0.425123 0.433125 0.439679 0.462602 0.469364 0.486264 0.500222 0.519863 0.529202 0.592976 0.605762 0.614293 0.624631 0.634221 0.654278 0.660282 0.667928 0.723103 0.751456 0.754070 0.809034 0.823243 0.838792 0.846498 0.859949 0.871165 0.888689 0.895516 0.926613 0.936360 0.949302 0.968832 0.997270 1.028874 1.059498 1.068080 1.068933 1.078679 1.078882 1.104607 1.123899 1.156859 1.197208 1.247862 1.279218 1.307849 1.362645 1.481705 1.571686 1.668650 1.762922 1.832048 22.270373 22.355735 22.499508 22.536617 22.551481 22.555628 22.625704 22.648001 22.708203 22.779561 41.435654 41.512565 41.546568 41.578844 29.116342 29.116081 29.116144 29.116895 15.957579 15.957109 15.957231 15.956832 15.959622 15.956066 15.953223 15.954814 15.954592 15.956372 2.506694 2.542896 2.525404 2.867996 1.580841 1.653122 1.597165 1.664574 1.766650 1.754308 1.660952 1.551053 1.703228 1.475707 1.542399 1.333455 1.623409 1.352978 1.034316 2.145471 1.721184 1.350710 1.583024 1.845624 1.392798 1.620472 1.282290 1.471428 1.344155 1.465583 1.566090 2.190204 2.396051 2.080507 1.637592 2.324480 1.667075 1.692206 2.281535 1.483133 1.710539 1.801085 2.113238 1.887693 1.341827 1.254521 1.321864 1.787454 1.565919 1.933370 1.385763 1.857757 1.593215 1.250744 1.188420 1.226770 1.456390 1.730339 1.130316 1.722048 1.884369 1.588818 1.247696 1.360048 1.670248 1.186420 1.378230 1.302433 1.606525 1.827075 1.396603 1.467320 1.349475 2.039180 2.249023 1.538097 1.641891 1.681513 1.616486 1.717591 1.714892 1.989168 1.983928 1.577367 2.288795 2.594180 1.972469 2.183215 1.989800 2.828006 1.796843 2.258895 2.206492 2.460734 2.175870 3.444599 2.069192 2.294843 2.265807 2.388781 2.315165 2.495557 2.879511 2.568481 2.675435 2.659944 2.763910 2.862931 2.928401 2.810640 2.911004 2.856016 2.888862 2.842536 2.976627 2.888536 2.724451 2.895502 2.763147 2.478283 2.710470 2.609774 2.620392 2.952736 2.919743 2.817955 2.699439 2.718659 2.662447 2.782303 2.853695 3.008498 4.801152 5.176859 5.348435 5.453750 57.408685 57.405527 57.404687 57.395789 57.395292 57.404553 57.383054 57.394681 57.399477 57.382825 105.854441 105.842915 105.842371 105.840732 6.850859850188D+02 PT1896.800S 2017-12-16T14:17:08.000+01:00 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 -0.261378 -0.249085 -0.424287 -0.170120 0.370494 0.411367 -0.547135 -0.416403 -0.428705 -0.245168 -0.173458 -0.695872 -0.393683 0.199115 0.310147 0.251557 0.259440 0.211216 0.211886 0.225908 0.251168 0.245355 0.208800 0.233054 0.234543 0.381243 0.00000 -9.98074 -9.96639 -9.96485 -9.95600 -9.90797 -9.90249 -9.89998 -9.89604 -9.89402 -1.03010 -0.97825 -0.96354 -0.95099 -0.77475 -0.71402 -0.70144 -0.67055 -0.65430 -0.58653 -0.57513 -0.54471 -0.52201 -0.49219 -0.46965 -0.45082 -0.44433 -0.43740 -0.42908 -0.41997 -0.41472 -0.38299 -0.37266 -0.36125 -0.35346 -0.34969 -0.34883 -0.33077 -0.32796 -0.32592 -0.29783 -0.29115 -0.28910 -0.27899 -0.26072 -0.24665 -0.20440 -0.18715 -0.06321 -0.03141 -0.01885 0.01921 0.05255 0.06063 0.07960 0.09149 0.09626 0.10728 0.11760 0.13791 0.14005 0.14873 0.15095 0.15306 0.16226 0.16918 0.17474 0.18099 0.18394 0.19677 0.20608 0.22237 0.23497 0.24212 0.26586 0.26602 0.26896 0.28170 0.29133 0.30053 0.30370 0.31033 0.31225 0.31955 0.32892 0.35000 0.36976 0.37125 0.38063 0.38491 0.38835 0.39798 0.41831 0.42348 0.42512 0.43312 0.43968 0.46260 0.46936 0.48626 0.50022 0.51986 0.52920 0.59298 0.60576 0.61429 0.62463 0.63422 0.65428 0.66028 0.66793 0.72310 0.75146 0.75407 0.80903 0.82324 0.83879 0.84650 0.85995 0.87117 0.88869 0.89552 0.92661 0.93636 0.94930 0.96883 0.99727 1.02887 1.05950 1.06808 1.06893 1.07868 1.07888 1.10461 1.12390 1.15686 1.19721 1.24786 1.27922 1.30785 1.36265 1.48170 1.57169 1.66865 1.76292 1.83205 22.27037 22.35573 22.49951 22.53662 22.55148 22.55563 22.62570 22.64800 22.70820 22.77956 41.43565 41.51256 41.54657 41.57884 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 -18.82309 -18.79966 -18.78768 -18.78165 -10.05026 -9.98074 -9.96639 -9.96485 -9.95600 -9.90797 -9.90249 -9.89998 -9.89604 -9.89402 -1.03010 -0.97825 -0.96354 -0.95099 -0.77475 -0.71402 -0.70144 -0.67055 -0.65430 -0.58653 -0.57513 -0.54471 -0.52201 -0.49219 -0.46965 -0.45082 -0.44433 -0.43740 -0.42908 -0.41997 -0.41472 -0.38299 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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 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-12.6015 -14.1166 24.5524 23.2886 3.9559 16.6210 7.2591 16.4096 13.9341 -2916.6633 -1145.8329 -280.0616 39.7906 -18.7294 86.1009 -22.6699 -38.0928 -72.8915 -691.5438 -599.3897 -255.3478 33.8183 48.2443 13.5923 0 -688.2879067 6.359E-9 2.807E-5 8.8847703,0.0520547,-8.936825,4.8523517,-2.7852959,2.0254299 C01 [X(C10H12O4)] -0.6016445 0.6537248 -0.3324322 @ 0.000033060 -0.000017250 -0.000015269 0.000021504 0.000004313 -0.000018679 -0.000039104 0.000009222 -0.000031284 -0.000036237 0.000011967 -0.000044516 -0.000041987 0.000085146 0.000016427 0.000069031 0.000002874 -0.000022838 -0.000015534 -0.000044713 0.000017218 0.000018163 -0.000004518 -0.000016498 -0.000056548 0.000020785 0.000006639 -0.000003821 -0.000013204 0.000006533 0.000017738 -0.000010060 -0.000001000 0.000006726 0.000018054 0.000002640 -0.000067565 -0.000045319 -0.000038108 0.000059572 -0.000015862 0.000124139 -0.000002492 0.000019698 0.000008394 -0.000018628 0.000004678 0.000007000 0.000013836 -0.000008527 -0.000006569 -0.000003719 -0.000004396 0.000003425 0.000002395 -0.000010091 -0.000000263 -0.000003191 0.000001024 -0.000007044 0.000001209 0.000013433 0.000011799 0.000012132 0.000004912 0.000004367 0.000005230 -0.000010427 0.000004388 0.000007076 0.000002763 0.000010597 0.000003420 0.000004255 -0.000003459 0.000017735 -0.000018758 -0.000018039 184.10459999999995 AuxInfo=1/0/N:12,10,11,8,9,7,13,5,6,14,3,4,1,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:26OOOO1C3C3C3C3C3CC3CCC3HHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s5;s6;s1;s8s9;s10;s2;s3s4s13;s7;s8;s9;s10;s10;s11;s13;s13;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000236124 EM64L-G09RevD.01 16-Dec-2017 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:12,10,11,8,9,7,13,5,6,14,3,4,1,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:26OOOO1C3C3C3C3C3CC3CCC3HHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s5;s6;s1;s8s9;s10;s2;s3s4s13;s7;s8;s9;s10;s10;s11;s13;s13;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17867.inp" -scrdir="/scratch/" chk=000236124-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 000236124 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| 0.000166 0.000049 0.021470 0.005791 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.400121e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 856.9722078809 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:12,10,11,8,9,7,13,5,6,14,3,4,1,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:26OOOO1C3C3C3C3C3CC3CCC3HHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s5;s6;s1;s8s9;s10;s2;s3s4s13;s7;s8;s9;s10;s10;s11;s13;s13;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.867926 0.000000 5.848466 3.683168 0.000000 5.294014 2.891641 2.331935 0.000000 1.404202 3.763913 5.539951 4.665245 0.000000 3.674149 1.413749 4.392981 3.351694 2.436138 0.000000 2.373679 2.494318 4.258242 3.527695 1.418618 1.408363 0.000000 2.496437 4.239769 6.661081 5.468416 1.415351 2.829512 2.465721 0.000000 4.229829 2.382989 5.733144 4.389169 2.829359 1.417270 2.460798 2.462822 0.000000 1.476274 6.195172 7.286059 6.613440 2.465974 4.900109 3.731540 2.898676 5.150876 0.000000 3.756701 3.679243 6.718127 5.329222 2.434707 2.429668 2.822306 1.416462 1.405609 4.313543 0.000000 2.410893 7.263814 7.708442 7.345470 3.731267 6.083405 4.772699 4.396263 6.532414 1.526257 5.802316 0.000000 5.098249 1.446863 2.384401 2.498040 4.313863 2.457685 2.896778 5.148600 3.716379 6.544844 4.884520 7.363179 0.000000 5.222426 2.486486 1.405146 1.242362 4.640216 3.193513 3.317407 5.591000 4.451175 6.651127 5.488727 7.321876 1.531766 0.000000 2.525443 2.817018 3.488410 3.269175 2.155031 2.207628 1.093372 3.435226 3.470158 3.999389 3.914618 4.725958 2.638433 2.843018 0.000000 2.793821 5.331719 7.644971 6.437527 2.194715 3.922244 3.463209 1.092849 3.445567 2.599417 2.177591 4.115481 6.224103 6.613635 4.341017 0.000000 5.321559 2.560853 6.140064 4.730504 3.922133 2.170857 3.440406 3.462266 1.093019 6.227018 2.191168 7.622267 4.005790 4.817078 4.366762 4.359050 0.000000 2.121490 6.434945 7.917712 7.282030 2.755281 5.102303 4.076651 2.842411 5.169595 1.109593 4.201830 2.188754 6.905812 7.233381 4.485884 2.347897 6.204792 0.000000 2.120208 6.412302 7.624118 6.632028 2.742865 5.076774 4.054858 2.835423 5.146737 1.109476 4.186095 2.189157 6.890736 6.870652 4.456941 2.355963 6.179413 1.801926 0.000000 4.658352 4.545823 7.739370 6.234831 3.426658 3.422725 3.917864 2.172447 2.163841 4.972185 1.095559 6.495660 5.843854 6.467718 5.010088 2.494562 2.521669 4.728624 4.715723 0.000000 6.170297 2.041313 2.679612 3.123316 5.355357 3.325339 3.948708 6.104085 4.410945 7.613744 5.688925 8.429006 1.103542 2.146246 3.712107 7.189909 4.466021 7.924983 7.974182 6.569759 0.000000 4.659758 2.134728 2.559380 3.242738 4.075563 2.710008 2.721334 5.075826 4.050861 6.117668 5.041468 6.812302 1.107323 2.166453 2.224335 6.102030 4.519088 6.432413 6.627081 6.058057 1.787167 0.000000 3.383856 8.249206 8.799924 8.355098 4.599942 7.012137 5.755900 5.027212 7.320894 2.170145 6.441877 1.105255 8.423756 8.387477 5.792476 4.526215 8.396049 2.535085 2.534755 7.003399 9.492569 7.887967 0.000000 2.662341 7.291813 7.300670 6.939673 3.995671 6.201549 4.858250 4.816023 6.778092 2.175757 6.173871 1.103275 7.266651 7.000112 4.662088 4.663918 7.861517 3.105348 2.534355 6.931599 8.343755 6.776049 1.792524 0.000000 2.664981 7.313200 7.606554 7.560678 4.005486 6.223795 4.877958 4.820949 6.796504 2.176572 6.185338 1.103395 7.282665 7.355801 4.691466 4.660317 7.882471 2.534015 3.106212 6.940942 8.298904 6.589079 1.792432 1.789074 0.000000 6.239542 4.442567 0.995418 2.425101 6.035129 5.063453 4.851755 7.165469 6.360706 7.617263 7.281437 7.943199 3.265440 1.976277 4.070608 8.104162 6.781172 8.351799 7.874363 8.291134 3.569654 3.505770 9.011564 7.407292 7.911350 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:12,10,11,8,9,7,13,5,6,14,3,4,1,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:26OOOO1C3C3C3C3C3CC3CCC3HHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s5;s6;s1;s8s9;s10;s2;s3s4s13;s7;s8;s9;s10;s10;s11;s13;s13;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9437497 0.3761764 0.2891711 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= 5334 LenP2D= 17876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.06D-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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -688.004491652606 -687.961124347226 0.043367305380 -688.171027513867 -0.209903166642 -688.016528386417 0.154499127450 -688.263659584883 -0.247131198466 -688.286705322033 -0.023045737150 -688.287711466100 -0.001006144067 -688.287849330247 -0.000137864147 -688.287862950993 -0.000013620746 -688.287865119401 -0.000002168408 -688.287921034911 -0.000055915509 -688.287920954509 0.000000080402 -688.287921190264 -0.000000235755 -688.287921223440 -0.000000033177 -688.287921244459 -0.000000021018 -688.287921245372 -0.000000000914 -688.287921245443 -0.000000000071 -688.287921245447 -0.000000000003 -688.287921245 18 6.850860171497e+02 -3.323711578821e+03 1.093365432545e+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=93790951. 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= 2.47D+02 9.60D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 8.07D+01 2.51D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 3.96D-01 9.84D-02. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 1.84D-04 1.44D-03. 53 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 3.08D-08 2.33D-05. 7 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 3.38D-12 3.18D-07. 3 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 6.49D-16 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 375 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.625 -2.415 133.782 10.177 8.125 79.305 254.875 -6.307 245.640 28.089 31.357 143.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1050.700S 2017-12-16T14:21:46.000+01:00 -18.82309 -18.79965 -18.78768 -18.78166 -10.05027 -9.98074 -9.96639 -9.96484 -9.95600 -9.90797 -9.90249 -9.89997 -9.89604 -9.89402 -1.03010 -0.97825 -0.96353 -0.95099 -0.77475 -0.71402 -0.70144 -0.67055 -0.65430 -0.58653 -0.57514 -0.54471 -0.52201 -0.49219 -0.46965 -0.45082 -0.44433 -0.43739 -0.42908 -0.41997 -0.41472 -0.38298 -0.37266 -0.36124 -0.35346 -0.34969 -0.34883 -0.33077 -0.32796 -0.32592 -0.29783 -0.29115 -0.28910 -0.27899 -0.26072 -0.24665 -0.20440 -0.18715 -0.06321 -0.03140 -0.01885 0.01921 0.05255 0.06063 0.07960 0.09149 0.09626 0.10728 0.11760 0.13791 0.14005 0.14872 0.15096 0.15305 0.16226 0.16919 0.17474 0.18099 0.18394 0.19677 0.20608 0.22234 0.23497 0.24211 0.26585 0.26602 0.26895 0.28168 0.29132 0.30053 0.30371 0.31031 0.31223 0.31955 0.32893 0.34997 0.36977 0.37128 0.38064 0.38490 0.38836 0.39800 0.41834 0.42348 0.42515 0.43313 0.43970 0.46261 0.46938 0.48627 0.50023 0.51987 0.52922 0.59298 0.60578 0.61430 0.62467 0.63422 0.65427 0.66027 0.66794 0.72311 0.75146 0.75406 0.80904 0.82326 0.83879 0.84650 0.85995 0.87117 0.88869 0.89554 0.92661 0.93636 0.94931 0.96884 0.99727 1.02890 1.05951 1.06807 1.06893 1.07867 1.07888 1.10460 1.12390 1.15686 1.19719 1.24785 1.27921 1.30783 1.36265 1.48172 1.57168 1.66866 1.76291 1.83206 22.27038 22.35573 22.49951 22.53662 22.55148 22.55564 22.62570 22.64801 22.70821 22.77957 41.43565 41.51256 41.54657 41.57885 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 -0.277657 -0.258954 -0.417731 -0.199561 0.364621 0.424930 -0.501733 -0.394015 -0.404654 -0.240880 -0.181497 -0.685528 -0.396167 0.193692 0.254907 0.246695 0.252605 0.207212 0.209839 0.224237 0.278161 0.247099 0.207036 0.232284 0.230909 0.384150 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 -0.277657 -0.258954 -0.033580 -0.199561 0.364621 0.424930 -0.246826 -0.147319 -0.152049 0.176171 0.042740 -0.015300 0.129094 0.193692 0.00000 6.05627284e-01 -6.05200824e-01 -4.08485979e-01 1.53624766e+02 -2.41543644e+00 1.33782168e+02 1.01773609e+01 8.12488135e+00 7.93051188e+01 -2.5962 -0.0006 -0.0005 -0.0005 2.5916 7.9828 30.8029 40.8183 50.1130 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 30.7667 40.8123 50.1120 71.8496 112.7025 127.1937 186.7491 228.4016 235.9794 251.4754 279.7974 322.9422 333.6279 413.6007 451.1070 480.8985 499.5602 536.6066 592.5911 601.8798 625.4301 630.8387 682.2751 716.7034 766.6223 823.2020 827.8720 834.5451 849.3612 859.2147 948.9501 958.7801 979.0656 1000.0353 1023.1047 1042.1415 1058.7175 1087.1701 1116.6853 1136.7658 1145.8021 1178.9013 1231.9327 1243.3454 1262.4131 1265.8951 1292.1258 1356.4849 1366.0700 1395.1582 1400.4573 1437.6209 1451.4144 1461.3237 1474.3954 1480.2568 1492.6410 1597.5733 1613.7082 1693.6608 2955.7993 2996.6755 2998.8256 3013.5801 3078.4540 3093.8495 3105.6818 3138.5687 3168.6144 3171.6325 3181.8506 3518.7220 7.6119 5.1065 6.1152 5.1699 1.7680 3.4574 4.2474 2.8940 2.8965 1.5726 7.5125 3.5709 4.8473 4.2385 2.9620 2.2961 3.4032 4.6159 5.6041 4.6488 5.5074 1.4459 1.9293 6.1485 1.4010 4.0595 1.1257 3.8273 1.7286 1.4039 2.9425 1.3097 5.9124 3.1698 2.4532 2.9533 2.6166 1.5399 2.1844 1.4354 1.9512 1.1847 1.3179 2.4186 1.1428 2.1134 1.3338 1.5076 1.3545 2.3355 1.9645 1.7060 1.5023 1.0400 1.9472 1.1621 1.1425 7.0598 6.6147 9.0407 1.0554 1.0362 1.0627 1.1075 1.0982 1.0988 1.1014 1.0877 1.0912 1.0919 1.0976 1.0643 0.0042 0.0050 0.0090 0.0157 0.0132 0.0330 0.0873 0.0890 0.0950 0.0586 0.3465 0.2194 0.3179 0.4272 0.3551 0.3129 0.5004 0.7831 1.1595 0.9922 1.2693 0.3390 0.5291 1.8608 0.4851 1.6208 0.4546 1.5705 0.7347 0.6107 1.5612 0.7093 3.3391 1.8677 1.5130 1.8898 1.7280 1.0723 1.6049 1.0929 1.5092 0.9701 1.1785 2.2029 1.0731 1.9954 1.3121 1.6344 1.4892 2.6784 2.2701 2.0774 1.8646 1.3085 2.4939 1.5003 1.4998 10.6161 10.1486 15.2793 5.4326 5.4825 5.6310 5.9258 6.1319 6.1971 6.2588 6.3127 6.4549 6.4715 6.5470 7.7641 0.7074 0.9213 3.9535 1.1875 1.3347 1.3477 0.1264 0.4377 2.3943 0.7375 1.2249 3.6947 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