Gaussian 09 GINC-KIMIK2077 CBGUSER 000296653 EM64L-G09RevD.01 22-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 176.12719999999996 0 1 AuxInfo=1/0/N:7,14,12,13,10,11,4,8,3,9,6,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.1/rA:26OO1CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s1;s2s4;s3;s5s6;s5;s9;s9;s10;s11;s12s13;s3;s4;s4;s7;s7;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1614.inp" -scrdir="/scratch/" chk=000296653.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 000296653 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 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 R27 1 1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 3 5 6 4 7 15 6 16 17 8 9 8 18 19 20 21 10 11 12 22 13 23 14 24 14 25 26 1.4842 1.3664 1.2114 1.5208 1.517 1.1142 1.5259 1.109 1.1108 1.3524 1.4781 1.4585 1.0989 1.0992 1.0964 1.0885 1.4047 1.4049 1.3968 1.091 1.3965 1.0916 1.3991 1.0893 1.399 1.0891 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 1 1 1 4 4 7 3 3 3 6 6 16 1 1 8 2 2 4 3 3 3 18 18 19 5 5 6 5 5 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 4 7 15 7 15 15 6 16 17 16 17 17 8 9 9 4 8 8 18 19 20 19 20 20 6 21 21 10 11 11 12 22 22 13 23 23 14 24 24 14 25 25 13 26 26 117.7977 111.7832 102.5124 103.9261 114.0006 111.3743 112.4549 112.0268 110.5749 111.5394 109.9407 107.718 104.7581 123.4664 109.9383 126.5949 120.7692 124.7893 114.3953 111.775 111.1251 111.4992 106.3727 107.8693 107.9643 122.3175 121.9695 115.7073 119.9694 120.0854 119.9452 119.8027 120.1236 120.0731 119.9223 119.5361 120.541 120.1657 119.8301 120.0043 120.0573 119.9066 120.036 120.1042 119.9352 119.9605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 5 5 5 3 3 1 1 1 7 7 7 15 15 15 1 1 1 4 4 4 15 15 15 3 3 16 16 17 17 1 1 9 9 1 1 8 8 2 2 4 4 5 5 11 11 5 5 10 10 9 9 22 22 9 9 23 23 10 10 24 24 11 11 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 7 15 8 9 6 16 17 6 16 17 6 16 17 18 19 20 18 19 20 18 19 20 2 8 2 8 2 8 6 21 6 21 10 11 10 11 5 21 5 21 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 38.42 160.9246 -81.8093 -10.8496 169.363 -49.319 -172.3322 71.5201 -164.9977 71.9891 -44.1586 66.449 -56.5643 -172.712 -63.3105 55.3588 175.8603 57.6809 176.3502 -63.1483 -174.3167 -55.6474 64.8541 -147.7744 34.5817 -24.4033 157.9528 89.1992 -88.4447 -5.5877 175.3188 174.1634 -4.9301 148.1269 -31.7857 -31.6522 148.4352 174.9844 -5.8691 -7.4807 171.6658 179.5716 -0.6946 -0.5156 179.2182 -179.5124 0.7552 0.575 -179.1574 0.1263 -179.904 -179.6076 0.3621 -0.2441 179.8084 179.4855 -0.462 0.2052 -179.8808 -179.7645 0.1495 -0.146 179.94 179.8014 -0.1126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 156 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= 5463 LenP2D= 18703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.41D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00411 0.00560 0.00751 0.00893 0.01729 0.01916 0.02016 0.02071 0.02080 0.02101 0.02103 0.02109 0.02118 0.02120 0.02134 0.02510 0.03047 0.04193 0.04232 0.04767 0.05691 0.05781 0.05866 0.08288 0.09116 0.10525 0.14319 0.15935 0.15999 0.15999 0.16000 0.16006 0.16015 0.16053 0.16231 0.16344 0.19063 0.21979 0.22002 0.22129 0.23470 0.23572 0.24917 0.25022 0.26404 0.29182 0.29466 0.31068 0.32161 0.32249 0.32612 0.32725 0.33783 0.33872 0.34098 0.34643 0.34714 0.34858 0.34893 0.34932 0.35052 0.35745 0.36203 0.41575 0.41686 0.45166 0.45676 0.45892 0.47057 0.50033 0.52223 0.85574 RFO step: Lambda=-5.54744801D-07. 1 2 3 0.00187957 0.00000296 0.00000000 0.00000787 0.00000777 0.00000777 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.84905 2.63443 2.40288 2.89947 2.88250 2.09948 2.90542 2.08617 2.09504 2.61908 2.79857 2.76137 2.08602 2.08515 2.08733 2.06401 2.68920 2.68800 2.66229 2.06894 2.66450 2.06640 2.67513 2.06987 2.67260 2.07006 2.07030 2.02308 1.91914 1.84662 1.83816 2.00591 1.90823 1.93754 1.93390 1.92989 1.92086 1.90381 1.89755 1.87660 2.12740 1.96479 2.19100 2.12299 2.15157 2.00752 1.93104 1.93394 1.91868 1.89386 1.89405 1.89126 2.13580 2.09987 2.04598 2.11292 2.09532 2.07491 2.10242 2.09571 2.08487 2.10293 2.07389 2.10637 2.09927 2.08910 2.09477 2.09863 2.09006 2.09449 2.08811 2.09646 2.09860 0.83323 3.00913 -1.22084 -0.27233 2.87186 -0.96232 -3.07546 1.13698 -3.04328 1.12677 -0.94398 1.04775 -1.06539 -3.13614 -1.12466 0.97674 3.06682 0.99623 3.09762 -1.09548 -3.11008 -1.00869 1.08140 -2.61988 0.57073 -0.49140 2.69920 1.55017 -1.54241 -0.16351 3.03932 2.97513 -0.10522 2.86256 -0.27100 -0.27632 2.87330 -3.09956 -0.01742 -0.00788 3.07426 3.13350 -0.02951 -0.01603 3.10414 -3.13700 0.00304 0.01244 -3.13070 0.00870 3.14005 -3.11160 0.01974 -0.00151 3.13873 -3.14153 -0.00128 0.00244 3.13811 -3.12886 0.00680 -0.00603 3.14149 3.13691 0.00125 -0.00001 0.00005 -0.00015 -0.00003 0.00008 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00011 0.00016 0.00001 0.00001 0.00001 -0.00002 0.00009 0.00000 0.00004 -0.00002 0.00004 0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00005 -0.00005 0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00011 0.00013 0.00007 0.00001 -0.00008 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00006 -0.00009 0.00013 -0.00010 -0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00005 -0.00006 0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00007 0.00005 0.00005 0.00005 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00004 -0.00060 0.00013 -0.00032 0.00002 0.00021 0.00004 0.00006 -0.00029 0.00000 0.00038 0.00006 0.00007 -0.00003 0.00006 -0.00012 -0.00003 0.00006 0.00003 0.00002 0.00004 0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00047 0.00000 -0.00035 0.00010 0.00013 0.00013 -0.00004 0.00031 0.00036 -0.00006 0.00008 -0.00007 -0.00066 0.00003 -0.00028 0.00024 0.00028 0.00002 -0.00027 -0.00004 0.00009 0.00039 -0.00030 -0.00008 -0.00008 0.00011 0.00051 -0.00060 -0.00009 -0.00005 0.00014 -0.00008 0.00012 -0.00004 -0.00004 0.00009 -0.00004 0.00000 -0.00002 0.00002 -0.00004 -0.00002 0.00005 0.00002 -0.00002 0.00000 -0.00134 -0.00141 -0.00156 0.00102 -0.00052 0.00067 0.00013 0.00076 0.00104 0.00050 0.00113 0.00088 0.00034 0.00097 -0.00006 -0.00039 -0.00018 -0.00022 -0.00056 -0.00035 0.00003 -0.00031 -0.00010 0.00033 0.00031 0.00103 0.00101 0.00024 0.00023 -0.00010 -0.00063 0.00165 0.00111 0.00100 0.00088 -0.00059 -0.00070 -0.00059 -0.00004 -0.00057 -0.00001 0.00019 0.00070 0.00030 0.00081 -0.00021 -0.00006 -0.00032 -0.00017 -0.00006 0.00013 -0.00057 -0.00038 0.00012 0.00022 -0.00004 0.00007 -0.00015 -0.00003 -0.00034 -0.00022 0.00013 0.00000 0.00002 -0.00011 -0.00001 0.00026 -0.00003 -0.00028 0.00047 -0.00008 -0.00016 -0.00001 0.00006 0.00006 0.00040 0.00029 -0.00001 -0.00001 0.00005 -0.00008 0.00024 0.00001 0.00003 -0.00010 0.00008 -0.00006 0.00000 0.00005 -0.00003 0.00005 0.00004 0.00013 0.00035 0.00031 0.00012 -0.00041 -0.00001 -0.00029 0.00001 -0.00057 0.00013 -0.00010 -0.00008 0.00064 -0.00007 -0.00022 0.00029 0.00021 0.00005 -0.00025 0.00006 -0.00029 -0.00018 0.00023 0.00013 0.00006 0.00018 0.00029 -0.00046 0.00048 -0.00021 -0.00027 0.00017 0.00010 -0.00028 0.00011 -0.00013 0.00002 -0.00001 0.00001 -0.00001 0.00009 -0.00001 -0.00007 -0.00009 0.00008 0.00001 -0.00116 -0.00126 -0.00139 0.00116 0.00027 -0.00011 0.00039 -0.00013 -0.00049 0.00001 -0.00051 0.00022 0.00073 0.00021 -0.00059 -0.00045 -0.00067 -0.00018 -0.00004 -0.00026 -0.00076 -0.00062 -0.00084 0.00121 0.00120 0.00044 0.00043 0.00110 0.00109 0.00024 0.00001 0.00125 0.00101 0.00331 0.00345 0.00239 0.00253 -0.00143 -0.00117 -0.00141 -0.00116 0.00051 -0.00022 0.00037 -0.00036 -0.00038 -0.00013 -0.00025 0.00000 -0.00036 -0.00051 0.00036 0.00021 0.00011 -0.00009 -0.00015 -0.00035 0.00022 0.00006 0.00036 0.00020 -0.00009 0.00007 0.00011 0.00027 -0.00008 0.00022 -0.00062 -0.00015 0.00015 -0.00006 0.00006 0.00003 0.00011 -0.00024 0.00040 0.00066 0.00005 0.00005 0.00002 -0.00002 0.00013 -0.00002 0.00009 -0.00007 0.00009 -0.00002 0.00004 0.00003 0.00002 0.00004 0.00004 0.00064 0.00038 -0.00006 0.00022 -0.00030 0.00012 -0.00032 0.00035 -0.00022 0.00007 -0.00004 -0.00015 -0.00002 -0.00002 -0.00051 0.00053 0.00047 0.00005 -0.00052 0.00002 -0.00019 0.00021 -0.00006 0.00005 -0.00002 0.00030 0.00080 -0.00106 0.00039 -0.00026 -0.00013 0.00009 0.00022 -0.00031 0.00007 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00005 -0.00003 -0.00002 -0.00006 0.00005 0.00001 -0.00250 -0.00267 -0.00296 0.00216 -0.00026 0.00055 0.00051 0.00063 0.00055 0.00051 0.00062 0.00110 0.00106 0.00118 -0.00066 -0.00085 -0.00086 -0.00040 -0.00059 -0.00060 -0.00074 -0.00093 -0.00094 0.00154 0.00152 0.00147 0.00145 0.00134 0.00131 0.00014 -0.00062 0.00288 0.00212 0.00431 0.00434 0.00179 0.00182 -0.00201 -0.00121 -0.00198 -0.00118 0.00070 0.00048 0.00067 0.00045 -0.00060 -0.00019 -0.00057 -0.00017 -0.00043 -0.00038 -0.00022 -0.00017 0.00022 0.00013 -0.00019 -0.00028 0.00007 0.00003 0.00002 -0.00002 0.00003 0.00007 0.00013 0.00016 2.84898 2.63465 2.40226 2.89932 2.88265 2.09942 2.90548 2.08620 2.09515 2.61885 2.79897 2.76203 2.08607 2.08521 2.08736 2.06399 2.68933 2.68798 2.66239 2.06887 2.66459 2.06638 2.67517 2.06990 2.67261 2.07010 2.07033 2.02372 1.91952 1.84657 1.83838 2.00562 1.90836 1.93722 1.93425 1.92967 1.92093 1.90378 1.89739 1.87658 2.12738 1.96428 2.19152 2.12346 2.15162 2.00699 1.93106 1.93375 1.91889 1.89379 1.89410 1.89125 2.13609 2.10068 2.04492 2.11331 2.09507 2.07478 2.10251 2.09593 2.08455 2.10300 2.07385 2.10634 2.09926 2.08909 2.09479 2.09868 2.09003 2.09447 2.08805 2.09652 2.09860 0.83072 3.00646 -1.22379 -0.27018 2.87160 -0.96176 -3.07494 1.13761 -3.04273 1.12728 -0.94335 1.04885 -1.06433 -3.13495 -1.12532 0.97589 3.06596 0.99583 3.09703 -1.09608 -3.11082 -1.00961 1.08046 -2.61834 0.57224 -0.48993 2.70065 1.55151 -1.54109 -0.16337 3.03870 2.97801 -0.10310 2.86688 -0.26666 -0.27453 2.87512 -3.10157 -0.01863 -0.00986 3.07308 3.13420 -0.02903 -0.01536 3.10460 -3.13760 0.00285 0.01187 -3.13086 0.00828 3.13967 -3.11182 0.01957 -0.00129 3.13886 3.14147 -0.00156 0.00251 3.13814 -3.12884 0.00679 -0.00600 3.14156 3.13704 0.00141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000039 0.009549 0.001879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.167900e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 3 5 6 4 7 15 6 16 17 8 9 8 18 19 20 21 10 11 12 22 13 23 14 24 14 25 26 1.5077 1.3941 1.2715 1.5343 1.5254 1.111 1.5375 1.104 1.1086 1.386 1.4809 1.4613 1.1039 1.1034 1.1046 1.0922 1.4231 1.4224 1.4088 1.0948 1.41 1.0935 1.4156 1.0953 1.4143 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 1 1 1 4 4 7 3 3 3 6 6 16 1 1 8 2 2 4 3 3 3 18 18 19 5 5 6 5 5 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 4 7 15 7 15 15 6 16 17 16 17 17 8 9 9 4 8 8 18 19 20 19 20 20 6 21 21 10 11 11 12 22 22 13 23 23 14 24 24 14 25 25 13 26 26 115.9139 109.9584 105.8037 105.3187 114.9304 109.3338 111.0129 110.8043 110.5746 110.0573 109.0805 108.7214 107.5212 121.8908 112.5741 125.5349 121.6385 123.2758 115.0222 110.6406 110.8068 109.9321 108.5099 108.5211 108.3615 122.3721 120.3138 117.226 121.0614 120.0533 118.8838 120.4596 120.0751 119.4541 120.4889 118.8251 120.6859 120.2792 119.6965 120.0217 120.2427 119.7517 120.0055 119.6398 120.1186 120.2408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 5 5 5 3 3 1 1 1 7 7 7 15 15 15 1 1 1 4 4 4 15 15 15 3 3 16 16 17 17 1 1 9 9 1 1 8 8 2 2 4 4 5 5 11 11 5 5 10 10 9 9 22 22 9 9 23 23 10 10 24 24 11 11 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 176.12719999999996 AuxInfo=1/0/N:7,14,12,13,10,11,4,8,3,9,6,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.1/rA:26OO1CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s1;s2s4;s3;s5s6;s5;s9;s9;s10;s11;s12s13;s3;s4;s4;s7;s7;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.095635 0.000000 1.484165 3.595953 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6.428302 5.649924 6.591197 0.000000 3.445558 2.562051 2.174458 1.109023 3.860918 2.170892 2.915032 3.420679 5.328632 6.222504 6.076368 7.578619 7.459759 8.118083 2.516802 0.000000 2.865577 2.888102 2.187928 1.110752 3.216295 2.143349 2.722839 2.981698 4.552087 5.274824 5.432064 6.605138 6.731526 7.237253 3.117955 1.758210 0.000000 2.618748 5.153870 2.178452 2.814888 3.791680 4.134965 1.098919 4.411668 4.723131 5.779542 4.977515 6.848305 6.189589 7.026690 3.117171 3.315478 2.540234 0.000000 2.540765 5.750590 2.170569 3.497765 3.903744 4.674938 1.099198 4.750707 4.662542 5.960965 4.489346 6.902766 5.685818 6.787497 2.527786 3.906270 3.746696 1.759787 0.000000 3.332752 5.147181 2.173075 2.851091 4.527221 4.310244 1.096355 4.923002 5.660707 6.859550 5.834583 7.996470 7.140241 8.119740 2.589261 2.789502 3.054481 1.774542 1.775838 0.000000 3.382950 2.623811 3.898192 3.485450 2.138371 2.165446 5.294861 1.088469 2.823654 2.890428 4.104935 4.186531 5.098745 5.131702 4.095058 4.305695 3.895086 5.469447 5.809930 6.003310 0.000000 3.930228 4.790174 5.060733 4.994695 2.711596 4.112310 6.106922 2.799102 2.168317 1.091020 3.422056 2.160750 3.893677 3.412197 5.505917 6.031679 5.024454 5.975291 6.403761 7.053547 2.399404 0.000000 2.443504 6.094826 3.669996 4.869536 2.704104 4.962980 4.165467 3.971920 2.162703 3.418593 1.091631 3.891758 2.165958 3.414629 3.669293 5.749483 5.302911 4.503597 3.688927 5.150066 4.559006 4.319824 0.000000 5.662143 7.228005 7.029843 7.278559 4.651196 6.511283 7.890326 5.109789 3.411061 2.156768 3.889527 1.089341 3.411266 2.160633 7.385815 8.347410 7.305849 7.729503 7.910929 8.934379 4.695998 2.485435 4.981089 0.000000 4.762043 8.155927 6.115581 7.201238 4.653193 7.084893 6.516738 5.839749 3.412345 3.891772 2.157115 3.411270 1.089096 2.160672 6.150371 8.154221 7.507674 6.668702 5.944826 7.534808 6.091331 4.982765 2.494288 4.310411 0.000000 5.974731 8.603453 7.438986 8.151501 5.365776 7.683595 8.055097 6.264225 3.887697 3.409652 3.408529 2.160169 2.160343 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80711 -18.73911 -9.98313 -9.97647 -9.97544 -9.92630 -9.91577 -9.91522 -9.91399 -9.91384 -9.91345 -9.90648 -9.89749 -9.89581 -1.00119 -0.96553 -0.79939 -0.75168 -0.73104 -0.69104 -0.68993 -0.64655 -0.60135 -0.56695 -0.55312 -0.52839 -0.48600 -0.48318 -0.45960 -0.44103 -0.42760 -0.41393 -0.39863 -0.39031 -0.38729 -0.37604 -0.36446 -0.35868 -0.34971 -0.34182 -0.33682 -0.32842 -0.31941 -0.31158 -0.30054 -0.29251 -0.24424 -0.23940 -0.20912 -0.19084 -0.08879 -0.04557 -0.02919 0.03745 0.05240 0.08078 0.09099 0.10084 0.10697 0.10992 0.12265 0.13042 0.13390 0.13824 0.14468 0.15532 0.16292 0.17556 0.18194 0.19963 0.20226 0.20664 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9.295651 8.349250 8.359788 7.986730 9.346273 6.170594 4.339466 4.351128 2.513390 2.513845 0.000000 1.3247078 0.4096608 0.3174928 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= 161 161 161 161 161 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 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= 5438 LenP2D= 18589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.73D-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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.843697216459 -613.844396057628 -0.000698841169 -613.990644911559 -0.146248853931 -613.463055927174 0.527588984385 -614.060843942433 -0.597788015259 -614.104331658844 -0.043487716412 -614.106346067485 -0.002014408641 -614.106514206881 -0.000168139396 -614.106593372319 -0.000079165438 -614.106599687686 -0.000006315368 -614.106629555221 -0.000029867535 -614.106629164788 0.000000390433 -614.106629814869 -0.000000650081 -614.106629808080 0.000000006789 -614.106629848970 -0.000000040890 -614.106629849859 -0.000000000889 -614.106629849896 -0.000000000038 -614.106629849911 -0.000000000015 -614.106629850 18 6.117667197514e+02 -3.097851340683e+03 1.038646379807e+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. -8.24685236e-01 -1.29025595e+00 1.88473745e-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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000146204 -0.010337724 0.003211717 0.045983760 0.071505761 -0.015030427 -0.000256787 -0.008262641 -0.000138882 0.010370259 -0.002873256 0.005430954 -0.022858777 -0.012273147 0.003222644 -0.036645170 -0.060525130 0.011867371 0.004329193 -0.009745661 -0.001474124 0.010895434 0.024367177 -0.003698383 0.011452062 0.006968450 -0.001259807 0.001122822 0.008028618 0.001337223 0.003732264 -0.009085914 -0.002871290 -0.004212107 0.008930510 0.004076901 -0.003190263 -0.008227649 -0.003352957 -0.012017059 -0.000761351 0.000368555 0.004868872 0.000308241 0.002817306 -0.003630530 0.000760008 -0.002338622 -0.003494428 -0.002106133 -0.000426556 -0.000375966 0.004357573 0.002982237 -0.001659693 -0.001749201 -0.003202771 0.005538145 -0.000792655 -0.001750965 -0.004262887 0.001046026 -0.001239957 0.001730832 0.001784140 0.001389002 0.001221741 -0.000605012 -0.000436425 -0.002284922 0.002950382 0.001882130 -0.002045617 -0.003413980 -0.001650536 -0.004164972 -0.000247434 0.000285663 0.071505761 0.014046420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -614.118001493275 -614.118045156596 -0.000043663321 -614.118031252430 0.000013904166 -614.118046732653 -0.000015480223 -614.118072275866 -0.000025543213 -614.118071960702 0.000000315164 -614.118072489433 -0.000000528731 -614.118072523138 -0.000000033705 -614.118072558403 -0.000000035265 -614.118072559706 -0.000000001302 -614.118072559795 -0.000000000089 -614.118072559816 -0.000000000021 -614.118072559799 0.000000000017 -614.118072560 13 6.110493079222e+02 -3.076311866002e+03 1.028309040214e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810428 -18.738351 -9.990705 -9.979279 -9.978180 -9.934559 -9.922477 -9.921926 -9.920290 -9.919441 -9.918490 -9.910722 -9.904703 -9.903740 -0.988502 -0.929737 -0.794560 -0.747253 -0.728901 -0.689729 -0.688077 -0.646472 -0.598422 -0.566938 -0.551007 -0.528203 -0.487826 -0.481085 -0.454370 -0.437384 -0.431167 -0.410124 -0.398432 -0.388479 -0.386584 -0.375461 -0.363501 -0.359583 -0.348720 -0.339899 -0.336933 -0.323665 -0.322223 -0.313696 -0.296164 -0.289773 -0.246329 -0.239964 -0.208023 -0.189853 -0.101057 -0.050457 -0.033608 0.026901 0.041643 0.075284 0.088857 0.096663 0.104371 0.111913 0.116339 0.123617 0.126661 0.134341 0.142189 0.148377 0.161260 0.173015 0.177966 0.192908 0.197815 0.204240 0.207322 0.216590 0.221721 0.232085 0.250970 0.255808 0.262520 0.268052 0.277170 0.291165 0.293135 0.302881 0.312753 0.323957 0.328437 0.340308 0.343775 0.350682 0.354052 0.358025 0.368021 0.375782 0.384177 0.389524 0.391362 0.396840 0.417052 0.419325 0.426447 0.445775 0.450959 0.457181 0.474340 0.482788 0.507498 0.525055 0.535996 0.563152 0.572740 0.591491 0.610226 0.619017 0.648922 0.674173 0.685860 0.713975 0.742153 0.787633 0.835012 0.839441 0.845785 0.864202 0.879073 0.902122 0.915443 0.934424 0.945743 0.962455 0.987267 0.998519 1.010359 1.034611 1.048122 1.079809 1.096530 1.125106 1.139866 1.160805 1.177491 1.233752 1.248260 1.254793 1.300506 1.341864 1.385469 1.475267 1.676269 1.756314 22.281322 22.444245 22.501064 22.513599 22.542390 22.593172 22.616516 22.630550 22.662379 22.676965 22.720636 22.765390 41.536000 41.562010 29.115962 29.117477 15.955407 15.956949 15.960137 15.953776 15.954450 15.955983 15.955675 15.955582 15.954572 15.954587 15.952583 15.955800 2.488490 2.624861 1.509828 1.540126 1.734794 1.605775 1.622276 1.501245 1.599017 1.534286 1.529023 1.644581 1.339629 1.196050 1.337978 1.299377 1.390447 1.425264 1.315825 1.186869 1.157649 1.406167 1.483548 1.201733 1.702847 1.253461 1.656040 1.382450 1.425213 1.440358 1.636743 1.974142 1.510043 1.164695 1.652640 2.352246 1.747769 1.387258 1.722425 1.771530 2.259279 1.197157 1.175721 1.467398 1.346416 1.225877 1.364092 1.201133 1.411088 1.190240 1.356521 1.305224 1.433798 1.090492 1.255127 2.018177 1.399893 0.988340 1.271108 1.568334 1.318442 1.606474 1.394655 1.341890 1.566079 1.394473 1.558499 1.411803 1.533161 1.468330 1.442635 1.468058 1.669974 1.473836 1.821916 1.596322 1.693846 1.805249 1.638454 1.648004 1.844871 1.956622 1.671992 2.111170 2.058425 2.127142 2.245771 2.214730 2.027191 1.877380 1.772637 1.637915 2.398460 2.227982 2.717640 1.992129 2.600056 2.227347 2.062819 3.243556 1.815977 2.122442 2.180946 2.859795 2.319700 2.661498 2.415131 2.754180 3.002792 2.522824 2.773172 2.864814 2.931229 2.937333 2.946264 2.976034 2.923988 2.944275 2.996031 3.066360 2.670786 2.626104 2.713970 2.615176 2.713975 2.678471 2.701603 2.835731 2.729845 2.830744 2.761636 2.827171 2.802284 2.907736 5.186415 5.363071 57.409783 57.411090 57.413232 57.408165 57.405803 57.399350 57.389019 57.389520 57.395795 57.395033 57.389676 57.379721 105.843384 105.843840 6.110493079222D+02 PT1241.800S 2018-04-22T10:36:52.000+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 C C C C C C C C C C C C H H H H H H H H H H H H -0.269219 -0.183597 -0.011418 -0.526673 0.293696 0.161395 -0.719134 -0.490789 0.317551 -0.390490 -0.370681 -0.236498 -0.228866 -0.233940 0.237494 0.244967 0.237692 0.232836 0.237788 0.216512 0.262474 0.253363 0.260177 0.235303 0.234379 0.235680 0.00000 -9.93456 -9.92248 -9.92193 -9.92029 -9.91944 -9.91849 -9.91072 -9.90470 -9.90374 -0.98850 -0.92974 -0.79456 -0.74725 -0.72890 -0.68973 -0.68808 -0.64647 -0.59842 -0.56694 -0.55101 -0.52820 -0.48783 -0.48109 -0.45437 -0.43738 -0.43117 -0.41012 -0.39843 -0.38848 -0.38658 -0.37546 -0.36350 -0.35958 -0.34872 -0.33990 -0.33693 -0.32366 -0.32222 -0.31370 -0.29616 -0.28977 -0.24633 -0.23996 -0.20802 -0.18985 -0.10106 -0.05046 -0.03361 0.02690 0.04164 0.07528 0.08886 0.09666 0.10437 0.11191 0.11634 0.12362 0.12666 0.13434 0.14219 0.14838 0.16126 0.17302 0.17797 0.19291 0.19781 0.20424 0.20732 0.21659 0.22172 0.23208 0.25097 0.25581 0.26252 0.26805 0.27717 0.29116 0.29314 0.30288 0.31275 0.32396 0.32844 0.34031 0.34377 0.35068 0.35405 0.35802 0.36802 0.37578 0.38418 0.38952 0.39136 0.39684 0.41705 0.41933 0.42645 0.44578 0.45096 0.45718 0.47434 0.48279 0.50750 0.52506 0.53600 0.56315 0.57274 0.59149 0.61023 0.61902 0.64892 0.67417 0.68586 0.71397 0.74215 0.78763 0.83501 0.83944 0.84578 0.86420 0.87907 0.90212 0.91544 0.93442 0.94574 0.96245 0.98727 0.99852 1.01036 1.03461 1.04812 1.07981 1.09653 1.12511 1.13987 1.16080 1.17749 1.23375 1.24826 1.25479 1.30051 1.34186 1.38547 1.47527 1.67627 1.75631 22.28132 22.44425 22.50106 22.51360 22.54239 22.59317 22.61652 22.63055 22.66238 22.67697 22.72064 22.76539 41.53600 41.56201 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81043 -18.73835 -9.99071 -9.97928 -9.97818 -9.93456 -9.92248 -9.92193 -9.92029 -9.91944 -9.91849 -9.91072 -9.90470 -9.90374 -0.98850 -0.92974 -0.79456 -0.74725 -0.72890 -0.68973 -0.68808 -0.64647 -0.59842 -0.56694 -0.55101 -0.52820 -0.48783 -0.48109 -0.45437 -0.43738 -0.43117 -0.41012 -0.39843 -0.38848 -0.38658 -0.37546 -0.36350 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2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13238 0.85930 0.94801 0.91698 1.04606 1.10809 1.26256 0.25186 0.30870 0.45131 1.13255 0.85915 0.97678 0.86541 1.24573 1.13315 0.98175 0.37987 0.29067 0.36556 1.17451 0.81404 0.75006 0.54162 0.67157 0.91808 0.93369 0.02856 0.03046 0.13910 1.17424 0.81414 0.72553 0.64685 0.91528 0.86414 0.91651 0.19520 0.06216 0.19427 1.17452 0.81373 0.78117 0.34933 0.92199 0.82002 0.76400 -0.09329 -0.00424 0.19037 1.17461 0.81394 0.78729 0.33107 0.90258 0.86908 0.69800 0.04713 0.03500 0.16817 1.17421 0.81430 0.72610 0.70075 0.92438 0.87016 0.92956 0.20703 0.14148 0.21968 1.17426 0.81407 0.73990 0.54331 0.90231 0.92320 0.83200 0.08899 0.14192 0.29035 1.17434 0.81387 0.75384 0.45852 0.89193 0.92614 0.79262 -0.10803 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0.00000 -9.50538714e-01 -1.40571943e+00 -5.43815554e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4160 -3.5730 -0.1382 4.3154 -76.6157 -84.1197 -84.3693 -16.2346 -0.0478 2.5085 5.0859 -2.4181 -2.6678 -16.2346 -0.0478 2.5085 -76.6873 -17.1835 -1.1972 -46.4679 -51.7237 0.8105 10.8094 1.6539 -2.1520 -2.5101 -3098.8320 -1071.6219 -127.2480 -151.5965 -22.7292 -70.3448 -0.3737 -7.4541 -16.8533 -783.7177 -603.2338 -201.6920 16.3333 -4.7870 8.1105 0 -614.1180726 3.391E-9 7.506E-5 3.7812337,-1.7978107,-1.983423,-12.0700435,-0.0355283,1.8650234 C01 [X(C12H12O2)] -0.9505387 -1.4057194 -0.0543816 @ -0.000012912 -0.000100416 -0.000135614 -0.000098999 -0.000109314 -0.000024562 -0.000077707 0.000155030 -0.000020071 -0.000043139 -0.000080019 0.000017743 0.000097760 0.000123863 0.000244435 0.000314828 0.000243724 0.000014155 0.000065797 -0.000092780 0.000048794 -0.000200662 -0.000115502 -0.000040180 -0.000027223 -0.000064927 -0.000050463 -0.000023705 0.000042691 -0.000045520 0.000049478 0.000013521 -0.000026107 -0.000009090 0.000022744 0.000019487 -0.000019116 -0.000007311 0.000027208 -0.000022366 -0.000014801 -0.000010214 0.000039542 -0.000048580 0.000015247 -0.000016552 -0.000008759 -0.000044512 -0.000022389 0.000019768 0.000016864 -0.000000480 0.000017430 0.000010459 -0.000014343 0.000008536 -0.000014702 0.000011800 0.000012296 -0.000014666 0.000070695 0.000020550 0.000005394 -0.000037895 -0.000010764 -0.000001936 0.000007579 -0.000006526 0.000007632 -0.000008201 0.000009033 0.000009795 -0.000008067 -0.000018246 -0.000006101 -0.000014633 -0.000011238 -0.000002565 176.12719999999996 AuxInfo=1/0/N:7,14,12,13,10,11,4,8,3,9,6,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.1/rA:26OO1CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s1;s2s4;s3;s5s6;s5;s9;s9;s10;s11;s12s13;s3;s4;s4;s7;s7;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000296653 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:7,14,12,13,10,11,4,8,3,9,6,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.1/rA:26OO1CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s1;s2s4;s3;s5s6;s5;s9;s9;s10;s11;s12s13;s3;s4;s4;s7;s7;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2150.inp" -scrdir="/scratch/" chk=000296653-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296653 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 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.000308 0.000078 0.026645 0.008272 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.830270e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 822.8354347910 164 384 164 50 50 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 0 176.12719999999996 AuxInfo=1/0/N:7,14,12,13,10,11,4,8,3,9,6,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.1/rA:26OO1CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s1;s2s4;s3;s5s6;s5;s9;s9;s10;s11;s12s13;s3;s4;s4;s7;s7;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.183073 0.000000 1.507656 3.671632 0.000000 2.491263 2.455952 1.534331 0.000000 1.394081 3.660954 2.460393 2.862313 0.000000 2.911971 1.271549 2.528589 1.537483 2.494961 0.000000 2.419162 4.981754 1.525354 2.579518 3.713153 3.918234 0.000000 2.430196 2.406456 2.811920 2.529754 1.385959 1.461255 4.277207 0.000000 2.392010 4.947752 3.762392 4.324374 1.480940 3.883839 4.799380 2.549491 0.000000 3.704652 5.294349 4.979423 5.251345 2.528442 4.469174 6.121591 3.039279 1.423064 0.000000 2.750145 6.164308 4.193540 5.124707 2.515236 5.006740 4.872004 3.802449 1.422430 2.450296 0.000000 4.836575 6.687752 6.209942 6.608972 3.818753 5.876594 7.232205 4.441011 2.458156 1.408824 2.824563 0.000000 4.153183 7.395785 5.601792 6.509858 3.811265 6.295671 6.212798 4.994937 2.458976 2.825422 1.409990 2.446302 0.000000 5.021974 7.625841 6.476188 7.153709 4.324911 6.667123 7.277436 5.257682 2.844016 2.449475 2.448874 1.415618 1.414278 0.000000 2.095797 3.778384 1.110997 2.171911 2.758475 2.766446 2.185489 2.973435 3.983332 5.171677 4.385114 6.374897 5.758310 6.627786 0.000000 3.455109 2.617234 2.182521 1.103952 3.888265 2.166161 2.886825 3.416292 5.363461 6.281720 6.130520 7.651186 7.528850 8.201374 2.522427 0.000000 2.784413 2.963578 2.179458 1.108647 3.208634 2.164981 2.801570 3.013946 4.548081 5.414842 5.324792 6.733084 6.661137 7.277264 3.094550 1.784582 0.000000 2.698947 5.267350 2.175394 2.828533 3.968608 4.214740 1.103875 4.575203 4.974297 6.237235 5.045718 7.315535 6.332022 7.362656 3.103818 3.241582 2.598094 0.000000 2.629151 5.831878 2.177146 3.527272 3.989016 4.701354 1.103416 4.798085 4.818986 6.220037 4.581984 7.186583 5.830284 7.027320 2.522228 3.889658 3.806928 1.791492 0.000000 3.396282 5.166166 2.166918 2.861376 4.586308 4.289421 1.104569 4.924764 5.776886 7.068580 5.911095 8.229462 7.262135 8.319773 2.536273 2.729762 3.173475 1.792554 1.790383 0.000000 3.414587 2.660256 3.885250 3.521776 2.154519 2.188283 5.363082 1.092224 2.812462 2.780755 4.187179 4.122028 5.176008 5.155248 3.922852 4.312764 3.965187 5.657911 5.845010 5.994137 0.000000 4.087515 4.701145 5.161506 5.120044 2.754800 4.091495 6.435733 2.742108 2.187540 1.094834 3.446229 2.168030 3.919927 3.437130 5.359792 6.099056 5.272126 6.538706 6.701197 7.301286 2.172946 0.000000 2.378210 6.286329 3.695487 4.865678 2.710721 5.055229 4.107823 4.075224 2.172299 3.436800 1.093492 3.917995 2.181161 3.443732 3.890830 5.796847 5.091922 4.334703 3.654233 5.140856 4.682761 4.345248 0.000000 5.814293 7.183549 7.139573 7.395407 4.697391 6.517328 8.224860 5.103345 3.447953 2.171053 3.919860 1.095327 3.440008 2.180665 7.296407 8.421908 7.493922 8.285077 8.234692 9.203415 4.589957 2.489886 5.013272 0.000000 4.784668 8.325662 6.181207 7.237908 4.686500 7.178966 6.580328 5.943639 3.448991 3.920845 2.172780 3.440231 1.095429 2.179369 6.318633 8.223715 7.380324 6.694420 6.036561 7.620832 6.202563 5.015308 2.511654 4.347208 0.000000 6.087004 8.685291 7.547499 8.246401 5.420464 7.750846 8.295467 6.332477 3.939571 3.441436 3.441999 2.181895 2.181996 1.095555 7.684768 9.295652 8.349251 8.359789 7.986730 9.346273 6.170594 4.339467 4.351129 2.513390 2.513845 0.000000 C12H12O2 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 0 176.12719999999996 AuxInfo=1/0/N:7,14,12,13,10,11,4,8,3,9,6,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.1/rA:26OO1CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s1;s2s4;s3;s5s6;s5;s9;s9;s10;s11;s12s13;s3;s4;s4;s7;s7;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3247077 0.4096608 0.3174928 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= 5438 LenP2D= 18589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.73D-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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.860873499708 -613.853386341787 0.007487157921 -613.622733934233 0.230652407554 -613.949409103505 -0.326675169271 -614.044941015737 -0.095531912233 -614.084549150253 -0.039608134516 -614.115715263875 -0.031166113622 -614.117666014991 -0.001950751117 -614.118025004502 -0.000358989511 -614.118047518621 -0.000022514118 -614.118054108306 -0.000006589685 -614.118079577028 -0.000025468722 -614.118079516447 0.000000060582 -614.118079719607 -0.000000203160 -614.118079855239 -0.000000135632 -614.118079899300 -0.000000044061 -614.118079900432 -0.000000001132 -614.118079900538 -0.000000000107 -614.118079900548 -0.000000000010 -614.118079900571 -0.000000000023 -614.118079901 20 6.110492705645e+02 -3.076311805099e+03 1.028309019843e+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= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790937. 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= 7.04D-15 1.23D-09 XBig12= 6.09D+02 1.93D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 1.32D+02 2.06D+00. 78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 5.47D-01 9.06D-02. 78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 2.14D-04 1.24D-03. 54 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 3.82D-08 2.25D-05. 3 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 6.70D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 1.10D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 371 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.465 17.213 146.789 1.802 -2.186 68.048 410.503 91.396 330.954 11.477 -1.858 108.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1130.500S 2018-04-22T10:42:32.000+02:00 -18.81043 -18.73835 -9.99070 -9.97928 -9.97818 -9.93456 -9.92248 -9.92193 -9.92029 -9.91944 -9.91849 -9.91072 -9.90470 -9.90374 -0.98850 -0.92974 -0.79456 -0.74725 -0.72890 -0.68973 -0.68808 -0.64647 -0.59842 -0.56694 -0.55101 -0.52820 -0.48783 -0.48109 -0.45437 -0.43738 -0.43117 -0.41012 -0.39843 -0.38848 -0.38658 -0.37546 -0.36350 -0.35958 -0.34872 -0.33990 -0.33693 -0.32366 -0.32222 -0.31370 -0.29616 -0.28977 -0.24633 -0.23996 -0.20802 -0.18985 -0.10106 -0.05046 -0.03361 0.02690 0.04164 0.07528 0.08886 0.09666 0.10437 0.11191 0.11634 0.12362 0.12666 0.13434 0.14219 0.14838 0.16126 0.17301 0.17796 0.19291 0.19781 0.20424 0.20732 0.21659 0.22172 0.23208 0.25097 0.25582 0.26252 0.26805 0.27718 0.29116 0.29313 0.30288 0.31275 0.32395 0.32844 0.34031 0.34377 0.35069 0.35405 0.35802 0.36803 0.37578 0.38418 0.38952 0.39136 0.39684 0.41704 0.41932 0.42645 0.44578 0.45096 0.45717 0.47434 0.48280 0.50750 0.52506 0.53599 0.56315 0.57274 0.59149 0.61022 0.61901 0.64892 0.67417 0.68585 0.71398 0.74215 0.78763 0.83502 0.83945 0.84578 0.86420 0.87907 0.90212 0.91544 0.93443 0.94575 0.96246 0.98727 0.99853 1.01036 1.03461 1.04812 1.07981 1.09654 1.12511 1.13987 1.16081 1.17749 1.23375 1.24826 1.25480 1.30051 1.34187 1.38547 1.47526 1.67627 1.75632 22.28132 22.44424 22.50106 22.51360 22.54239 22.59317 22.61651 22.63055 22.66238 22.67697 22.72064 22.76539 41.53600 41.56201 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 C C C C C C C C C C C C H H H H H H H H H H H H -0.285235 -0.230604 -0.001664 -0.508394 0.282452 0.173111 -0.707702 -0.450322 0.304425 -0.360363 -0.363846 -0.237052 -0.225055 -0.231983 0.230609 0.242020 0.239802 0.228302 0.235678 0.216712 0.246577 0.238312 0.267045 0.232484 0.231062 0.233632 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 C C C C C C C C C C C C -0.285235 -0.230604 0.228945 -0.026572 0.282452 0.173111 -0.027010 -0.203746 0.304425 -0.122051 -0.096801 -0.004569 0.006007 0.001649 0.00000 9.23048734e-01 1.42494859e+00 -5.26784012e-03 2.16465467e+02 1.72133729e+01 1.46789500e+02 1.80221516e+00 -2.18562667e+00 6.80480527e+01 -3.0713 -0.0004 0.0006 0.0009 5.3096 11.2508 36.1497 77.8316 115.0615 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 36.1270 77.8295 115.0589 122.7502 148.5542 201.5077 213.7875 255.3738 304.4044 347.0868 401.0037 431.9893 441.4469 451.5857 482.7597 524.6621 596.2667 615.3399 645.0914 659.2370 695.5578 778.3032 799.7289 834.3759 846.4899 856.4161 867.2177 912.7441 937.1440 940.3566 986.2674 989.6231 1003.9430 1012.0524 1028.6527 1039.9350 1086.2717 1105.9343 1149.5207 1175.2020 1187.0017 1193.1939 1247.1165 1258.1466 1265.4847 1296.0398 1324.5377 1347.9195 1357.7328 1387.9006 1396.6822 1427.8099 1438.5600 1461.9767 1476.0379 1480.7919 1568.7239 1584.6968 1593.1030 1613.0520 2971.2851 2993.1351 2995.5220 3075.6854 3095.7128 3100.5463 3130.6685 3140.8035 3153.7527 3165.4646 3176.8649 3182.9869 3.8562 4.5438 4.8411 2.9579 3.6838 1.3670 2.4290 3.7736 4.3546 5.0326 2.8070 2.9350 4.9881 5.2856 2.5310 4.2112 3.3921 6.3845 5.9841 4.0767 1.7325 2.0144 3.7011 1.4137 3.1412 1.4720 2.5739 1.7944 2.2369 1.4514 1.4508 5.1241 1.3331 4.3085 2.0919 1.8399 1.5830 2.0851 1.8629 1.0568 1.4134 1.1460 1.6283 2.0020 1.6192 2.4798 1.3705 1.7002 1.8578 8.2425 1.2652 1.0955 2.3135 1.0475 1.0807 2.1898 8.2080 6.9653 7.0600 6.0757 1.0835 1.0627 1.0384 1.0974 1.0991 1.1007 1.0851 1.0886 1.0936 1.0975 1.0981 1.0914 0.0030 0.0162 0.0378 0.0263 0.0479 0.0327 0.0654 0.1450 0.2377 0.3572 0.2659 0.3227 0.5727 0.6351 0.3475 0.6830 0.7106 1.4243 1.4672 1.0439 0.4938 0.7189 1.3947 0.5799 1.3261 0.6361 1.1405 0.8808 1.1575 0.7562 0.8315 2.9567 0.7916 2.6001 1.3042 1.1723 1.1005 1.5026 1.4504 0.8600 1.1733 0.9613 1.4921 1.8671 1.5278 2.4542 1.4166 1.8201 2.0178 9.3547 1.4542 1.3158 2.8208 1.3191 1.3872 2.8290 11.9010 10.3058 10.5571 9.3141 5.6357 5.6095 5.4898 6.1165 6.2060 6.2343 6.2663 6.3272 6.4088 6.4790 6.5295 6.5147 0.6910 0.7266 2.3263 3.7178 3.1149 0.3643 0.2508 0.5003 0.0700 9.1064 0.0324 3.2578 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