Gaussian 09 GINC-KIMIK2023 CBGUSER 000298014 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 231.0777609999999 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,7,9,8,6,5,4,2,3,1/E:(2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,16.4/rA:29P4OOOO1O1C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s1s6s7;s4s7;s7;s9;s10;s11s12;s2;s3;s4;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27912.inp" -scrdir="/scratch/" chk=000298014.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 000298014 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 31 16 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 1 30.9737634 15.9949146 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 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 3 4 4 6 7 7 7 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 2 3 5 8 14 15 9 16 8 8 9 10 11 12 17 13 18 13 19 20 21 22 23 24 25 26 27 28 29 1.6633 1.6483 1.4826 1.9151 1.4477 1.4491 1.3681 1.4502 1.2052 1.4675 1.419 1.4069 1.4058 1.3943 1.1001 1.3933 1.0847 1.4007 1.0883 1.0914 1.0993 1.0971 1.0996 1.0963 1.0996 1.1018 1.0933 1.0992 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 5 1 1 9 8 8 9 1 1 6 4 4 7 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 21 21 22 3 3 3 24 24 25 4 4 4 27 27 28 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 5 8 5 8 8 14 15 16 9 10 10 6 7 7 7 11 11 12 17 17 13 18 18 13 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 104.2736 117.3191 98.4001 111.4087 109.1064 115.1115 114.2333 116.3501 118.4627 120.9914 121.0899 117.9039 115.0767 116.7136 128.2037 113.9415 124.5169 121.5164 120.8569 120.1951 118.9478 118.8481 121.1276 120.0239 120.1731 119.7669 120.06 120.6939 119.5869 119.7189 112.2029 109.8651 102.4967 111.4138 110.1469 110.3794 111.8034 102.1483 110.2121 110.3523 111.8139 110.1066 110.343 101.2986 110.3747 111.1171 112.3199 110.8676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 8 2 5 8 2 2 3 3 5 5 1 1 1 1 1 1 16 16 9 9 9 9 9 10 10 8 8 10 10 8 8 9 9 4 4 7 7 7 7 17 17 9 9 18 18 10 10 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 3 3 3 8 8 8 8 8 8 14 14 14 15 15 15 9 9 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 15 15 15 6 7 6 7 6 7 21 22 23 24 25 26 7 11 27 28 29 1 6 1 6 4 11 4 11 12 17 12 17 13 18 13 18 13 19 13 19 12 20 12 20 11 20 11 20 90.0601 -33.6745 -157.6693 49.7811 177.2557 -54.5577 -95.3583 85.4615 12.997 -166.1831 139.0814 -40.0987 47.7358 -76.7887 165.8674 -54.1172 -172.105 70.8962 -179.0183 2.7887 -63.4348 178.7961 61.2995 -137.1964 43.7486 44.2368 -134.8182 3.9394 -177.8071 -177.4494 0.8041 177.6426 -2.2029 -0.9671 179.1874 177.9818 -2.2537 -0.0809 179.6836 0.4162 -179.6481 -179.7364 0.1993 -0.5018 179.6756 179.731 -0.0916 0.3415 -179.8361 -179.594 0.2285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 174 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 7259 LenP2D= 23399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.38D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00136 0.00408 0.00746 0.01045 0.01636 0.01827 0.01862 0.02062 0.02079 0.02087 0.02112 0.02131 0.02147 0.02230 0.02396 0.02584 0.03580 0.07817 0.09954 0.09997 0.10223 0.10641 0.10667 0.10684 0.11565 0.13451 0.15317 0.15837 0.15905 0.15939 0.15999 0.16001 0.16005 0.16014 0.16055 0.16059 0.16267 0.16382 0.16955 0.17433 0.19079 0.21729 0.22223 0.22427 0.23629 0.24198 0.24881 0.25495 0.25612 0.27348 0.28275 0.33607 0.33706 0.33717 0.33760 0.33768 0.33910 0.34030 0.34112 0.34391 0.34420 0.34665 0.35019 0.35464 0.35490 0.36263 0.38344 0.38861 0.40518 0.41113 0.42224 0.42624 0.43974 0.45076 0.45852 0.46890 0.51946 0.57730 0.61956 1.01408 RFO step: Lambda=-3.33890232D-08. 1 2 3 0.00144857 0.00000120 0.00000000 0.00000087 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 3.31756 3.28025 3.02183 3.77115 2.80015 2.80160 2.61755 2.77831 2.36012 2.77961 2.72866 2.69706 2.67925 2.65622 2.07365 2.66366 2.06594 2.67215 2.06698 2.07076 2.08878 2.08824 2.08005 2.08780 2.08186 2.08250 2.09082 2.07639 2.09057 1.83950 1.98926 1.68833 1.91965 1.82403 2.16738 2.05516 2.13248 2.07042 2.11533 2.10006 2.06769 1.97885 2.06003 2.24413 2.04484 2.14809 2.09020 2.11619 2.08118 2.08575 2.09809 2.10059 2.08450 2.08707 2.09372 2.10239 2.10710 2.08060 2.09549 1.93359 1.92577 1.83810 1.91540 1.92750 1.92242 1.93908 1.83270 1.91523 1.92662 1.91311 1.93610 1.94019 1.82310 1.93933 1.91917 1.92162 1.91830 1.59500 -0.51155 -2.81879 0.61877 2.77032 -1.15021 -1.30995 1.81352 0.57255 -2.58716 2.79006 -0.36965 0.63592 -1.48885 2.72019 -0.61875 -2.70167 1.49968 3.11729 -0.01300 -1.06225 -3.13124 1.08442 -2.98024 0.14008 0.17703 -2.98583 0.02043 -3.13207 -3.13656 -0.00588 3.12560 -0.00290 -0.00074 -3.12923 3.13821 -0.00605 0.00820 -3.13606 0.00505 -3.13416 3.13351 -0.00570 -0.00389 3.13740 3.14035 -0.00155 -0.00276 3.13913 3.13644 -0.00485 -0.00003 0.00004 0.00001 -0.00006 -0.00002 -0.00006 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00010 0.00010 0.00002 -0.00002 -0.00004 -0.00011 0.00006 -0.00005 -0.00003 0.00003 -0.00006 -0.00003 -0.00005 0.00006 0.00000 0.00005 0.00000 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00005 0.00011 -0.00005 -0.00001 0.00000 0.00005 -0.00008 0.00006 -0.00015 0.00009 -0.00001 0.00003 -0.00002 -0.00004 0.00006 -0.00002 -0.00006 0.00004 0.00002 -0.00003 0.00010 -0.00007 -0.00002 0.00000 0.00002 0.00005 -0.00007 0.00002 0.00004 -0.00003 0.00003 0.00001 -0.00005 0.00000 0.00002 -0.00008 0.00016 -0.00004 -0.00010 0.00005 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00004 0.00064 0.00051 0.00057 -0.00072 -0.00067 -0.00065 -0.00061 -0.00057 -0.00063 -0.00058 -0.00054 -0.00049 -0.00109 -0.00110 -0.00111 -0.00164 -0.00155 -0.00164 -0.00029 -0.00032 0.00054 0.00053 0.00054 0.00060 0.00065 0.00074 0.00079 0.00048 0.00052 0.00034 0.00038 -0.00040 -0.00045 -0.00026 -0.00031 -0.00017 -0.00015 -0.00021 -0.00019 -0.00003 -0.00003 0.00002 0.00002 -0.00009 -0.00006 -0.00011 -0.00008 0.00022 0.00018 0.00021 0.00018 -0.00007 -0.00001 0.00000 -0.00024 -0.00001 -0.00008 0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00006 0.00000 -0.00002 0.00002 0.00003 0.00003 -0.00002 0.00011 -0.00002 0.00004 -0.00002 0.00004 0.00001 -0.00005 -0.00007 0.00006 0.00000 0.00003 0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00010 -0.00002 -0.00001 -0.00004 -0.00001 0.00006 0.00003 -0.00004 0.00001 -0.00004 0.00005 0.00003 -0.00005 -0.00002 0.00000 -0.00001 0.00053 0.00057 0.00056 -0.00025 -0.00032 -0.00028 0.00021 0.00003 0.00025 0.00008 0.00027 0.00009 -0.00098 -0.00094 -0.00093 -0.00035 -0.00033 -0.00033 -0.00028 -0.00001 -0.00006 -0.00008 -0.00006 0.00024 0.00003 0.00027 0.00006 0.00015 -0.00011 0.00012 -0.00014 0.00010 0.00012 0.00013 0.00015 -0.00024 -0.00026 0.00004 0.00002 0.00000 -0.00006 -0.00003 -0.00008 0.00009 -0.00003 0.00011 -0.00001 -0.00011 0.00001 -0.00005 0.00007 0.00002 0.00009 0.00001 -0.00026 -0.00005 -0.00018 0.00009 -0.00004 -0.00001 0.00001 -0.00008 -0.00002 -0.00004 0.00005 0.00000 0.00006 -0.00002 -0.00005 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00005 -0.00008 -0.00005 0.00008 -0.00003 0.00002 0.00003 0.00003 0.00003 0.00005 -0.00011 0.00007 0.00003 0.00004 -0.00008 -0.00011 0.00012 -0.00001 -0.00003 0.00005 -0.00002 -0.00002 0.00012 -0.00009 -0.00003 0.00000 0.00003 0.00003 -0.00007 0.00004 0.00005 -0.00007 0.00012 0.00000 -0.00006 -0.00004 0.00001 -0.00002 0.00019 -0.00009 -0.00009 0.00001 0.00005 0.00005 -0.00001 -0.00002 -0.00002 -0.00005 0.00117 0.00108 0.00113 -0.00097 -0.00099 -0.00093 -0.00040 -0.00054 -0.00037 -0.00051 -0.00027 -0.00040 -0.00206 -0.00204 -0.00204 -0.00200 -0.00188 -0.00197 -0.00057 -0.00033 0.00048 0.00045 0.00048 0.00084 0.00068 0.00101 0.00085 0.00063 0.00040 0.00046 0.00024 -0.00030 -0.00033 -0.00013 -0.00016 -0.00041 -0.00042 -0.00017 -0.00018 -0.00004 -0.00009 -0.00001 -0.00006 0.00000 -0.00009 0.00000 -0.00008 0.00011 0.00020 0.00016 0.00025 3.31758 3.28034 3.02185 3.77089 2.80010 2.80141 2.61764 2.77827 2.36011 2.77962 2.72858 2.69704 2.67921 2.65627 2.07364 2.66372 2.06593 2.67210 2.06697 2.07077 2.08879 2.08823 2.08007 2.08783 2.08186 2.08251 2.09082 2.07640 2.09058 1.83955 1.98918 1.68828 1.91974 1.82399 2.16741 2.05519 2.13251 2.07045 2.11537 2.09995 2.06776 1.97888 2.06007 2.24406 2.04473 2.14821 2.09019 2.11616 2.08123 2.08573 2.09807 2.10071 2.08440 2.08704 2.09372 2.10242 2.10713 2.08053 2.09552 1.93364 1.92570 1.83822 1.91539 1.92744 1.92239 1.93909 1.83267 1.91542 1.92653 1.91302 1.93610 1.94025 1.82315 1.93931 1.91915 1.92160 1.91825 1.59617 -0.51047 -2.81767 0.61780 2.76933 -1.15114 -1.31036 1.81299 0.57218 -2.58766 2.78979 -0.37005 0.63386 -1.49090 2.71815 -0.62075 -2.70355 1.49771 3.11672 -0.01333 -1.06177 -3.13080 1.08490 -2.97940 0.14076 0.17804 -2.98498 0.02106 -3.13167 -3.13610 -0.00564 3.12530 -0.00323 -0.00087 -3.12939 3.13780 -0.00647 0.00803 -3.13623 0.00502 -3.13425 3.13351 -0.00576 -0.00389 3.13731 3.14035 -0.00163 -0.00265 3.13933 3.13660 -0.00460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.006565 0.001449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.670692e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 3 4 4 6 7 7 7 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 2 3 5 8 14 15 9 16 8 8 9 10 11 12 17 13 18 13 19 20 21 22 23 24 25 26 27 28 29 1.7556 1.7358 1.5991 1.9956 1.4818 1.4825 1.3851 1.4702 1.2489 1.4709 1.4439 1.4272 1.4178 1.4056 1.0973 1.4095 1.0932 1.414 1.0938 1.0958 1.1053 1.1051 1.1007 1.1048 1.1017 1.102 1.1064 1.0988 1.1063 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 5 1 1 9 8 8 9 1 1 6 4 4 7 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 21 21 22 3 3 3 24 24 25 4 4 4 27 27 28 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 5 8 5 8 8 14 15 16 9 10 10 6 7 7 7 11 11 12 17 17 13 18 18 13 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 105.3955 113.9762 96.7341 109.9881 104.5089 124.182 117.7519 122.1818 118.6264 121.1993 120.3248 118.47 113.3797 118.0313 128.5792 117.1608 123.0763 119.7598 121.2486 119.2426 119.5046 120.2117 120.3551 119.433 119.5805 119.9612 120.4582 120.7277 119.2096 120.0627 110.7866 110.3383 105.3152 109.7442 110.4376 110.1468 111.101 105.0058 109.7348 110.3873 109.6131 110.9301 111.1649 104.456 111.1152 109.9602 110.1006 109.9103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 8 2 5 8 2 2 3 3 5 5 1 1 1 1 1 1 16 16 9 9 9 9 9 10 10 8 8 10 10 8 8 9 9 4 4 7 7 7 7 17 17 9 9 18 18 10 10 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 3 3 3 8 8 8 8 8 8 14 14 14 15 15 15 9 9 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 14 14 14 15 15 15 6 7 6 7 6 7 21 22 23 24 25 26 7 11 27 28 29 1 6 1 6 4 11 4 11 12 17 12 17 13 18 13 18 13 19 13 19 12 20 12 20 11 20 11 91.3869 -29.3096 -161.505 35.4529 158.7278 -65.9023 -75.0549 103.9072 32.8048 -148.2331 159.8587 -21.1793 36.4355 -85.3049 155.8554 -35.452 -154.7942 85.9255 178.6076 -0.7449 -60.8626 -179.407 62.1326 -170.7554 8.0259 10.1431 -171.0756 1.1705 -179.4545 -179.7118 -0.3368 179.0835 -0.166 -0.0422 -179.2917 179.8062 -0.3466 0.4698 -179.683 0.2896 -179.5742 179.5371 -0.3266 -0.2229 179.7599 179.9285 -0.0887 -0.1582 179.8591 179.7049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.0777609999999 AuxInfo=1/0/N:16,14,15,12,13,10,11,7,9,8,6,5,4,2,3,1/E:(2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1,16.4/rA:29P4OOOO1O1C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s1s6s7;s4s7;s7;s9;s10;s11s12;s2;s3;s4;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.663309 0.000000 1.648348 2.614498 0.000000 4.384518 4.289764 5.393378 0.000000 1.482563 2.688508 2.588261 5.317570 0.000000 2.660217 3.370127 3.016324 2.817625 3.813407 0.000000 2.889308 3.467653 4.220068 2.336878 3.330742 2.407060 0.000000 1.915114 2.713844 2.907110 2.731219 2.876722 1.205224 1.467528 0.000000 4.100960 4.273680 5.372995 1.368119 4.679002 3.062165 1.419016 2.512326 0.000000 3.279817 4.087175 4.716985 3.625752 3.059489 3.549229 1.406868 2.503034 2.421042 0.000000 5.249986 5.393714 6.637536 2.455107 5.558427 4.424742 2.464817 3.807509 1.405766 2.812680 0.000000 4.618684 5.233089 6.101418 4.150673 4.265038 4.758885 2.436265 3.782982 2.786726 1.394264 2.428088 0.000000 5.447449 5.790839 6.931653 3.694759 5.375700 5.106717 2.819842 4.286857 2.409918 2.422577 1.393343 1.400651 0.000000 2.615187 1.447711 3.375739 5.580272 3.035637 4.783988 4.622695 4.049334 5.444933 4.941037 6.395837 5.959895 6.612414 0.000000 2.633874 2.979968 1.449088 5.261289 3.898203 2.924228 4.720861 3.279124 5.603750 5.549874 6.974038 6.915622 7.527241 3.909373 0.000000 5.798077 5.518658 6.768048 1.450204 6.732759 4.134721 3.682074 4.177309 2.421980 4.840743 2.858835 5.069404 4.250544 6.736042 6.490157 0.000000 2.935007 4.036833 4.269302 4.512373 2.302679 3.790022 2.178611 2.735450 3.427524 1.100109 3.912545 2.153837 3.412467 4.729541 5.329008 5.816915 0.000000 6.190307 6.176692 7.534636 2.749242 6.591925 5.154533 3.450638 4.684976 2.174711 3.897375 1.084728 3.409275 2.151867 7.179176 7.735958 2.562412 4.997162 0.000000 5.226761 5.929825 6.687443 5.238527 4.579126 5.662033 3.418747 4.654019 3.874990 2.152887 3.411656 1.088266 2.161757 6.482684 7.646606 6.136561 2.467093 4.304128 0.000000 6.495101 6.793476 8.000066 4.597448 6.326234 6.180811 3.911204 5.378121 3.401292 3.408671 2.152731 2.160709 1.091407 7.527860 8.616054 4.914605 4.305891 2.474994 2.486841 0.000000 2.782291 2.122974 3.786478 5.918495 2.636864 5.194294 4.605204 4.274720 5.526736 4.603444 6.314864 5.511419 6.299141 1.099270 4.623496 7.112073 4.270149 7.164951 5.875394 7.148740 0.000000 2.985965 2.092597 3.195948 6.371173 3.423053 5.195712 5.425242 4.627762 6.326197 5.762653 7.363236 6.871979 7.594222 1.097115 3.658431 7.550932 5.425341 8.161312 7.365541 8.537523 1.814579 0.000000 3.495757 1.998496 4.297038 5.625458 4.012389 5.307646 5.038933 4.609710 5.610449 5.461781 6.480159 6.341541 6.801930 1.099629 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.47453 -18.80681 -18.78729 -18.78663 -18.78376 -18.72641 -10.00932 -9.98631 -9.96024 -9.94590 -9.93447 -9.92973 -9.92492 -9.92015 -9.91913 -9.91012 -6.45467 -4.67123 -4.67062 -4.66793 -1.01650 -1.00041 -0.99501 -0.94877 -0.91099 -0.80174 -0.72302 -0.70228 -0.66479 -0.65229 -0.63253 -0.60390 -0.56641 -0.54408 -0.51704 -0.48720 -0.46945 -0.46408 -0.44891 -0.43595 -0.43043 -0.41911 -0.41121 -0.40502 -0.40168 -0.39270 -0.38781 -0.38496 -0.37829 -0.35455 -0.34976 -0.34308 -0.32899 -0.31214 -0.30102 -0.29818 -0.29379 -0.27906 -0.25729 -0.24948 -0.24567 -0.24354 -0.21147 -0.20081 -0.10621 -0.04369 -0.03409 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6.216813 6.923178 3.737699 5.554997 5.192122 2.844040 4.314804 2.451164 2.436714 1.409546 1.414041 0.000000 2.774945 1.481774 3.615749 6.607974 3.177136 4.730166 5.015900 4.213853 6.212380 5.051987 7.192493 6.221735 7.192924 0.000000 2.819986 3.150935 1.482541 5.823321 4.096894 3.126038 4.983867 3.532772 5.987583 5.695700 7.337257 7.094588 7.806300 4.023929 0.000000 6.285603 6.570956 7.059001 1.470220 7.299641 4.057063 3.766432 4.308003 2.455916 4.922838 2.865175 5.133078 4.274589 7.955338 7.147081 0.000000 2.629610 3.701268 4.125221 4.594681 2.150654 3.966062 2.184311 2.723886 3.462582 1.097326 3.925444 2.167745 3.429899 4.443162 5.338482 5.898090 0.000000 6.446964 6.942534 7.618586 2.734888 6.941337 5.126171 3.470774 4.719572 2.184483 3.921263 1.093250 3.438586 2.167144 8.139241 8.161168 2.530683 5.018519 0.000000 5.098966 5.935108 6.584946 5.323348 4.503337 5.845771 3.456504 4.682579 3.939297 2.169741 3.445442 1.093798 2.182649 6.566253 7.760207 6.201926 2.492309 4.340186 0.000000 6.578555 7.239438 7.988198 4.625743 6.485187 6.271716 3.939832 5.410598 3.438499 3.430921 2.166826 2.180077 1.095801 8.144040 8.897864 4.911494 4.335881 2.481537 2.517447 0.000000 2.853523 2.140076 3.888354 6.943813 2.658695 5.209678 5.049400 4.464123 6.337265 4.774286 7.173776 5.846287 6.960499 1.105333 4.631051 8.317462 4.005392 8.178612 6.019727 7.851625 0.000000 3.228635 2.134247 3.531052 7.317239 3.669246 5.161776 5.813427 4.822183 7.030932 5.923376 8.097945 7.159382 8.149684 1.105051 3.728397 8.680881 5.258379 9.043217 7.504615 9.128834 1.807806 0.000000 3.641290 2.066113 4.580894 6.808093 4.100685 5.205089 5.420628 4.743977 6.464837 5.503117 7.380580 6.559335 7.418826 1.100716 4.811675 8.053773 5.030550 8.258502 6.918960 8.322685 1.811911 1.808480 0.000000 2.936094 2.606999 2.144272 5.881125 4.295464 3.279341 5.111842 3.677252 6.081275 5.846852 7.432446 7.236373 7.924365 3.386403 1.104816 7.177255 5.513339 8.238954 7.912890 9.013640 4.194778 3.061808 4.012967 0.000000 3.656247 4.012966 2.063342 6.868407 4.690745 4.177553 5.997947 4.570509 7.030775 6.621417 8.366828 8.019080 8.791423 4.620108 1.101674 8.174115 6.168557 9.200047 8.622132 9.876069 5.176314 4.091865 5.455305 1.811719 0.000000 3.277436 3.728152 2.125018 5.222365 4.673596 2.611797 4.785631 3.346238 5.583015 5.707191 6.970172 7.061562 7.601165 4.835142 1.102011 6.454153 5.542010 7.699792 7.833570 8.690742 5.461660 4.680416 5.533537 1.803444 1.815353 0.000000 6.719048 6.807336 7.678552 2.135492 7.665086 4.716033 4.126381 4.822612 2.781884 5.136992 2.855390 5.173674 4.193754 8.100313 7.795287 1.106412 6.149016 2.338683 6.196562 4.698819 8.445094 8.907144 8.064243 7.700984 8.859283 7.193379 0.000000 6.636201 6.815095 7.202954 2.043382 7.814771 4.137660 4.456890 4.681823 3.316107 5.738865 3.932202 6.107210 5.337277 8.228965 7.067733 1.098778 6.637870 3.625170 7.191301 6.006392 8.714669 8.859387 8.309564 7.072092 8.056354 6.277516 1.805952 0.000000 6.815129 7.324413 7.541699 2.134777 7.701058 4.663339 4.144921 4.834839 2.789837 5.159062 2.862294 5.192220 4.206184 8.718775 7.735305 1.106283 6.170722 2.333609 6.214674 4.707863 8.994136 9.444868 8.898601 7.894994 8.722266 7.003591 1.813648 1.805295 0.000000 0.7567591 0.2978323 0.2451116 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 7147 LenP2D= 22875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.62D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1104.65299184858 -1104.76884901843 -0.115857169844 -1104.88454548426 -0.115696465838 -1103.08120167050 1.803343813766 -1104.93706279420 -1.855861123708 -1105.01038395090 -0.073321156693 -1105.08000206179 -0.069618110892 -1105.11247807001 -0.032476008222 -1105.11624135166 -0.003763281650 -1105.11637533815 -0.000133986490 -1105.11639689030 -0.000021552143 -1105.11640015368 -0.000003263383 -1105.11644853417 -0.000048380492 -1105.11644775027 0.000000783903 -1105.11644897808 -0.000001227815 -1105.11644903257 -0.000000054489 -1105.11644905162 -0.000000019044 -1105.11644905292 -0.000000001306 -1105.11644905314 -0.000000000215 -1105.11644905318 -0.000000000042 -1105.11644905316 0.000000000021 -1105.11644905 21 1.101983508338e+03 -5.190902354954e+03 1.688381029828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41452369e+00 5.46918638e-01 -1.59411468e+00 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 15 8 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 1 -0.036059559 0.066998042 -0.012568001 -0.004225778 0.006146385 -0.023764335 0.017974293 0.007699649 0.015842968 0.004703476 0.007218585 -0.001968134 -0.001590604 -0.113413401 0.045051964 -0.001008324 0.075836696 0.015935333 -0.003421920 -0.005924850 0.000482158 -0.002149340 -0.054505413 -0.009874579 0.002757041 0.002582510 0.002007831 0.014121869 -0.009453658 0.008640136 -0.000104540 0.006325428 -0.003068046 -0.004768812 -0.009003821 0.003788841 -0.008624419 -0.008685644 0.001419438 0.004312318 -0.003647501 -0.024988964 0.019647484 0.021877389 0.009512140 0.012401024 0.008367488 0.000017523 -0.000954026 0.003006736 -0.002893420 -0.003870917 0.002727681 -0.003464629 -0.000570974 -0.003395040 0.002048053 -0.002702718 -0.001237902 -0.000558967 0.000102763 -0.002470386 0.002601196 0.005763154 -0.002936919 0.000343821 0.004624509 -0.005106912 -0.002501929 -0.000900156 0.000840264 -0.005036514 0.001827589 0.006006384 -0.003522192 0.002256535 0.000781992 -0.003373377 -0.005111209 -0.001988326 -0.007172537 -0.006376428 0.002871567 -0.004342421 -0.008052333 0.002482974 0.001406643 0.113413401 0.019867618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1105.15403058435 -1105.15405640805 -0.000025823700 -1105.15405543811 0.000000969940 -1105.15408694999 -0.000031511883 -1105.15408693443 0.000000015555 -1105.15408714760 -0.000000213166 -1105.15408746739 -0.000000319787 -1105.15408748320 -0.000000015816 -1105.15408748436 -0.000000001157 -1105.15408748471 -0.000000000348 -1105.15408748474 -0.000000000032 -1105.15408748473 0.000000000010 -1105.15408748 12 1.100534026336e+03 -5.101409805559e+03 1.644740399204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.474591 -18.817652 -18.787759 -18.781605 -18.775907 -18.735633 -10.016277 -9.999316 -9.968377 -9.946056 -9.942420 -9.937641 -9.935221 -9.930759 -9.927901 -9.921507 -6.445772 -4.662883 -4.662247 -4.660140 -0.999208 -0.983129 -0.946561 -0.912059 -0.865471 -0.801714 -0.723374 -0.705054 -0.660321 -0.646064 -0.619275 -0.604728 -0.569401 -0.542479 -0.516119 -0.488003 -0.456757 -0.446841 -0.443264 -0.434290 -0.428982 -0.409163 -0.405798 -0.399806 -0.390708 -0.388651 -0.384280 -0.379610 -0.372127 -0.354051 -0.347256 -0.346199 -0.337501 -0.303486 -0.302523 -0.299446 -0.277451 -0.266065 -0.255573 -0.241537 -0.231728 -0.229230 -0.220284 -0.204365 -0.117954 -0.052613 -0.039055 -0.031526 0.022566 0.025223 0.025730 0.057936 0.076206 0.083875 0.088316 0.089718 0.112145 0.118497 0.119641 0.130493 0.146286 0.153672 0.155857 0.165049 0.167863 0.175294 0.178872 0.185604 0.191546 0.199509 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74237 1.22712 0.95641 1.02465 1.04384 0.39562 1.82969 1.83078 1.82659 0.16535 0.16464 0.16666 0.56153 0.57487 0.51315 0.36853 0.18528 0.23381 1.13247 0.85936 0.94118 0.94936 1.16720 1.15221 1.06609 0.42594 0.41821 0.40564 1.13245 0.85938 0.93880 0.95313 1.16776 1.07462 1.15092 0.43444 0.33083 0.46076 1.13235 0.85931 0.94982 0.89913 1.15203 1.04571 1.22879 0.31973 0.23058 0.40665 1.13272 0.85906 0.96359 1.01611 1.20119 0.98910 1.12060 0.50537 0.38127 0.46538 1.13258 0.85905 0.98451 0.86573 1.30146 1.06677 0.98381 0.39014 0.20106 0.34119 1.17430 0.81389 0.74741 0.45201 0.86982 0.90911 0.84496 -0.17544 -0.13198 0.17848 1.17467 0.81370 0.77506 0.63502 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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 H 1.189116 -0.517663 -0.503073 -0.224103 -0.634390 -0.126288 0.317451 -0.230793 0.228102 -0.314961 -0.358968 -0.279794 -0.209893 -0.481651 -0.482034 -0.537315 0.299606 0.249539 0.242556 0.234467 0.250601 0.225431 0.236230 0.233058 0.228681 0.252539 0.226855 0.259318 0.227378 0.00000 -1.82781208e+00 4.88017875e-01 -1.32902559e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6458 1.2404 -3.3780 5.8765 -74.3712 -96.0803 -105.2323 -0.6964 -3.6995 2.0425 17.5234 -4.1857 -13.3377 -0.6964 -3.6995 2.0425 -92.6786 22.3570 57.4769 -48.5787 29.9514 -30.7223 -38.1818 11.5338 6.4044 38.6931 -3486.9791 -1323.3871 -579.5294 132.0091 -148.8392 124.9060 85.4273 -136.7509 112.3619 -745.9532 -773.6612 -312.5182 47.3976 -48.4575 3.6611 0 -1105.1540875 4.896E-9 2.281E-5 13.0282074,-3.1119731,-9.9162343,-0.5177464,-2.7504985,1.518537 C01 [X(C10H13O5P1)] -1.8278121 0.4880179 -1.3290256 @ -0.000070747 0.000035245 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0.000004120 0.000001275 0.000002238 0.000003719 0.000004434 231.0777609999999 AuxInfo=1/0/N:16,12,13,10,11,8,7,9,6,4;14,15,5,2,3,1/E:;(1,2)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.1;3.1/rA:29POOOO1O1C3C2C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s6s7;s4s7;s7;s9;s10;s11s12;s2;s3;s4;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000298014 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H13O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.0777609999999 0 1 AuxInfo=1/0/N:16,12,13,10,11,8,7,9,6,4;14,15,5,2,3,1/E:;(1,2)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.1;3.1/rA:29POOOO1O1C3C2C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s6s7;s4s7;s7;s9;s10;s11s12;s2;s3;s4;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28772.inp" -scrdir="/scratch/" chk=000298014-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 000298014 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 31 16 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 1 30.9737634 15.9949146 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 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000229 0.000065 0.095719 0.030194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.004974e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1250.9813074018 194 448 194 64 64 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.0777609999999 AuxInfo=1/0/N:16,12,13,10,11,8,7,9,6,4;14,15,5,2,3,1/E:;(1,2)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.1;3.1/rA:29POOOO1O1C3C2C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s6s7;s4s7;s7;s9;s10;s11s12;s2;s3;s4;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.755575 0.000000 1.735834 2.777266 0.000000 4.818640 5.200636 5.630690 0.000000 1.599086 2.814367 2.732734 5.856421 0.000000 2.742317 3.255327 3.075989 2.698168 4.171463 0.000000 2.984120 3.765820 4.238518 2.414468 3.617565 2.452452 0.000000 1.995607 2.808226 2.954871 2.838438 3.182018 1.248922 1.470907 0.000000 4.346052 4.914669 5.458071 1.385150 5.060559 3.012788 1.443947 2.539486 0.000000 3.184515 4.106253 4.650473 3.712703 3.134570 3.697336 1.427221 2.514043 2.467130 0.000000 5.444393 6.024072 6.684793 2.464219 5.862183 4.422908 2.475375 3.828960 1.417800 2.828156 0.000000 4.571794 5.386200 6.039565 4.229644 4.317187 4.908002 2.468613 3.809411 2.845514 1.405609 2.454215 0.000000 5.530529 6.216813 6.923178 3.737698 5.554997 5.192122 2.844040 4.314803 2.451164 2.436715 1.409546 1.414041 0.000000 2.774946 1.481774 3.615749 6.607974 3.177136 4.730167 5.015900 4.213854 6.212380 5.051987 7.192493 6.221735 7.192923 0.000000 2.819986 3.150935 1.482541 5.823321 4.096894 3.126038 4.983867 3.532772 5.987583 5.695700 7.337258 7.094587 7.806299 4.023929 0.000000 6.285602 6.570957 7.059001 1.470221 7.299641 4.057063 3.766432 4.308003 2.455916 4.922838 2.865175 5.133077 4.274588 7.955339 7.147082 0.000000 2.629609 3.701268 4.125221 4.594681 2.150654 3.966062 2.184311 2.723886 3.462582 1.097326 3.925445 2.167746 3.429900 4.443161 5.338481 5.898090 0.000000 6.446964 6.942534 7.618585 2.734888 6.941337 5.126170 3.470774 4.719571 2.184483 3.921263 1.093249 3.438585 2.167144 8.139241 8.161168 2.530682 5.018519 0.000000 5.098966 5.935108 6.584946 5.323348 4.503338 5.845771 3.456504 4.682579 3.939297 2.169741 3.445442 1.093798 2.182650 6.566253 7.760207 6.201926 2.492309 4.340186 0.000000 6.578555 7.239439 7.988197 4.625743 6.485188 6.271716 3.939832 5.410598 3.438499 3.430922 2.166825 2.180077 1.095802 8.144041 8.897864 4.911494 4.335882 2.481537 2.517448 0.000000 2.853524 2.140076 3.888354 6.943813 2.658695 5.209678 5.049400 4.464124 6.337264 4.774286 7.173777 5.846287 6.960499 1.105333 4.631051 8.317463 4.005391 8.178612 6.019727 7.851626 0.000000 3.228635 2.134248 3.531052 7.317239 3.669246 5.161777 5.813427 4.822184 7.030932 5.923376 8.097946 7.159382 8.149684 1.105051 3.728397 8.680881 5.258379 9.043217 7.504615 9.128835 1.807806 0.000000 3.641291 2.066114 4.580894 6.808093 4.100685 5.205090 5.420629 4.743978 6.464837 5.503117 7.380580 6.559335 7.418826 1.100716 4.811675 8.053774 5.030550 8.258502 6.918960 8.322686 1.811911 1.808480 0.000000 2.936094 2.606998 2.144272 5.881125 4.295464 3.279340 5.111841 3.677252 6.081274 5.846851 7.432446 7.236373 7.924365 3.386403 1.104817 7.177255 5.513338 8.238953 7.912890 9.013639 4.194778 3.061808 4.012967 0.000000 3.656246 4.012966 2.063342 6.868407 4.690745 4.177553 5.997947 4.570509 7.030775 6.621416 8.366828 8.019080 8.791423 4.620107 1.101674 8.174116 6.168557 9.200046 8.622132 9.876069 5.176314 4.091864 5.455304 1.811719 0.000000 3.277436 3.728152 2.125018 5.222364 4.673595 2.611797 4.785631 3.346238 5.583015 5.707191 6.970172 7.061562 7.601164 4.835142 1.102012 6.454154 5.542010 7.699792 7.833570 8.690742 5.461660 4.680416 5.533537 1.803444 1.815354 0.000000 6.719048 6.807336 7.678551 2.135492 7.665086 4.716033 4.126381 4.822612 2.781884 5.136992 2.855390 5.173673 4.193754 8.100313 7.795287 1.106412 6.149016 2.338683 6.196562 4.698818 8.445094 8.907144 8.064244 7.700983 8.859283 7.193379 0.000000 6.636200 6.815096 7.202953 2.043382 7.814772 4.137660 4.456889 4.681823 3.316107 5.738865 3.932202 6.107210 5.337276 8.228965 7.067733 1.098778 6.637870 3.625170 7.191301 6.006391 8.714669 8.859387 8.309564 7.072092 8.056354 6.277516 1.805952 0.000000 6.815129 7.324414 7.541699 2.134777 7.701059 4.663339 4.144921 4.834839 2.789837 5.159062 2.862294 5.192220 4.206184 8.718775 7.735306 1.106284 6.170723 2.333609 6.214675 4.707863 8.994137 9.444869 8.898602 7.894994 8.722267 7.003592 1.813648 1.805296 0.000000 C10H13O5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.0777609999999 AuxInfo=1/0/N:16,12,13,10,11,8,7,9,6,4;14,15,5,2,3,1/E:;(1,2)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.1;3.1/rA:29POOOO1O1C3C2C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s1;;s1;;;s6s7;s4s7;s7;s9;s10;s11s12;s2;s3;s4;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7567592 0.2978323 0.2451116 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= 8001 NPrTT= 40277 LenC2= 7147 LenP2D= 22875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.62D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1104.67588783561 -1104.75170795695 -0.075820121334 -1104.76460799874 -0.012900041793 -1102.20347484195 2.561133156794 -1104.81463794396 -2.611163102012 -1104.93825997476 -0.123622030802 -1105.06808027919 -0.129820304428 -1105.10038657904 -0.032306299851 -1105.15185476167 -0.051468182631 -1105.15369302577 -0.001838264098 -1105.15411828406 -0.000425258295 -1105.15418212017 -0.000063836110 -1105.15419003149 -0.000007911318 -1105.15419169118 -0.000001659692 -1105.15408470228 0.000106988897 -1105.15408458792 0.000000114368 -1105.15408482652 -0.000000238602 -1105.15408494308 -0.000000116557 -1105.15408496299 -0.000000019918 -1105.15408496456 -0.000000001567 -1105.15408496466 -0.000000000097 -1105.15408496471 -0.000000000053 -1105.15408496472 -0.000000000006 -1105.15408496 23 1.100534034652e+03 -5.101409634838e+03 1.644740207820e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614113. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.24D-15 1.11D-09 XBig12= 4.30D+02 1.26D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.24D-15 1.11D-09 XBig12= 2.94D+02 2.77D+00. 87 vectors produced by pass 2 Test12= 9.24D-15 1.11D-09 XBig12= 1.22D+00 9.88D-02. 87 vectors produced by pass 3 Test12= 9.24D-15 1.11D-09 XBig12= 5.15D-04 2.77D-03. 68 vectors produced by pass 4 Test12= 9.24D-15 1.11D-09 XBig12= 6.59D-08 3.41D-05. 9 vectors produced by pass 5 Test12= 9.24D-15 1.11D-09 XBig12= 6.62D-12 3.64D-07. 2 vectors produced by pass 6 Test12= 9.24D-15 1.11D-09 XBig12= 1.30D-15 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 427 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.813 -8.321 171.601 4.013 4.788 94.390 343.130 -18.411 400.331 22.527 28.695 162.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1570.800S 2018-04-21T02:16:47.000+02:00 -76.47459 -18.81766 -18.78777 -18.78160 -18.77591 -18.73562 -10.01628 -9.99932 -9.96838 -9.94606 -9.94241 -9.93765 -9.93522 -9.93077 -9.92791 -9.92151 -6.44577 -4.66288 -4.66225 -4.66014 -0.99921 -0.98313 -0.94656 -0.91206 -0.86547 -0.80172 -0.72338 -0.70506 -0.66032 -0.64606 -0.61927 -0.60473 -0.56941 -0.54248 -0.51612 -0.48801 -0.45676 -0.44684 -0.44327 -0.43429 -0.42899 -0.40917 -0.40580 -0.39980 -0.39071 -0.38865 -0.38428 -0.37961 -0.37213 -0.35405 -0.34726 -0.34620 -0.33750 -0.30349 -0.30253 -0.29945 -0.27745 -0.26607 -0.25558 -0.24153 -0.23172 -0.22923 -0.22029 -0.20437 -0.11795 -0.05261 -0.03905 -0.03152 0.02256 0.02521 0.02574 0.05794 0.07620 0.08388 0.08832 0.08971 0.11215 0.11850 0.11964 0.13049 0.14629 0.15367 0.15585 0.16506 0.16786 0.17530 0.17887 0.18560 0.19155 0.19951 0.20614 0.21497 0.23061 0.24496 0.24801 0.25442 0.26223 0.26506 0.27114 0.27969 0.28154 0.29147 0.29931 0.30734 0.31965 0.33119 0.33211 0.35134 0.35399 0.35726 0.37281 0.37701 0.39185 0.39864 0.40719 0.42031 0.42617 0.43379 0.44430 0.46276 0.49488 0.50683 0.52007 0.54023 0.56187 0.58005 0.59954 0.60256 0.63674 0.65355 0.66079 0.68402 0.69621 0.71082 0.72169 0.73454 0.75837 0.76776 0.78770 0.79594 0.81850 0.82942 0.84805 0.85606 0.86563 0.90256 0.90757 0.92031 0.93670 0.96703 0.98158 1.00057 1.02335 1.02539 1.03175 1.04774 1.05653 1.08715 1.09795 1.10146 1.10652 1.12538 1.14657 1.16335 1.17953 1.23597 1.30011 1.32956 1.44233 1.50581 1.58175 1.66940 1.71798 1.77527 4.66305 4.73797 4.78247 6.27037 22.27264 22.48309 22.49277 22.50160 22.51937 22.55412 22.59182 22.64966 22.67374 22.75807 41.44188 41.49155 41.51270 41.53837 41.54758 166.63955 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 P O 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 H 1.189329 -0.517699 -0.503107 -0.224091 -0.634323 -0.126264 0.317378 -0.231164 0.228204 -0.314769 -0.359126 -0.279761 -0.209877 -0.481588 -0.481957 -0.537284 0.299540 0.249564 0.242547 0.234469 0.250601 0.225419 0.236197 0.233007 0.228689 0.252529 0.226847 0.259323 0.227367 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O O C C C C C C C C C C 1.189329 -0.517699 -0.503107 -0.224091 -0.634323 -0.126264 0.317378 -0.231164 0.228204 -0.015229 -0.109562 -0.037214 0.024592 0.230629 0.232268 0.176254 0.00000 1.98893462e+00 4.82594874e-01 1.07602074e+00 2.06812723e+02 -8.32065773e+00 1.71600755e+02 4.01254638e+00 4.78774465e+00 9.43901078e+01 -6.7628 -3.3169 0.0008 0.0011 0.0015 5.0259 17.1879 27.4739 58.7360 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9908 27.2003 58.6967 83.1586 84.9131 103.0096 110.2704 112.5564 118.0603 131.8872 170.5252 181.6604 198.4091 209.2051 223.5262 256.0118 271.3964 311.3791 320.0667 376.9513 392.7887 431.4394 473.2135 508.2787 516.7660 555.6423 585.0523 614.6656 657.4811 660.8059 749.5800 757.1239 771.6504 860.4921 866.9491 957.9910 966.6845 971.1785 972.3854 1001.1080 1012.4004 1052.7385 1108.6867 1110.2702 1111.5631 1128.4223 1130.9884 1131.9370 1151.0353 1188.1205 1209.0733 1244.1180 1308.0072 1379.7433 1421.3850 1423.3418 1424.4892 1444.3469 1454.5325 1460.2935 1464.4826 1472.4454 1473.9614 1477.3266 1486.3320 1568.2308 1607.2437 1622.5262 2971.4632 2978.5808 2989.3714 3065.9275 3078.4264 3098.0206 3105.8399 3117.5514 3118.6858 3138.7473 3140.1238 3166.1886 3176.6480 5.4990 4.8130 2.7725 1.4382 1.4176 4.6958 3.9182 3.0231 2.6191 2.1257 6.5616 6.8951 4.3544 4.4878 1.7188 3.8312 2.0779 7.3821 8.5840 6.8765 7.4824 3.8512 8.9848 4.8822 3.7126 7.1112 8.4261 7.4821 6.9503 7.5783 5.6451 4.2055 1.3039 5.7463 1.5356 10.9398 10.3303 7.6217 1.3879 1.3420 15.1827 2.3934 1.2581 1.2318 1.2308 1.3006 1.7805 1.3818 1.4546 1.0923 3.0772 3.5193 1.5127 10.6863 1.5358 1.1237 1.1239 1.4970 1.0534 1.0524 1.1560 1.0505 1.0533 1.0549 1.8446 6.2456 5.5492 11.8463 1.0325 1.0294 1.0284 1.1046 1.1051 1.1036 1.0948 1.1060 1.1034 1.0928 1.0952 1.0928 1.0981 0.0008 0.0021 0.0056 0.0059 0.0060 0.0294 0.0281 0.0226 0.0215 0.0218 0.1124 0.1341 0.1010 0.1157 0.0506 0.1479 0.0902 0.4217 0.5181 0.5757 0.6802 0.4224 1.1854 0.7431 0.5841 1.2936 1.6993 1.6655 1.7702 1.9497 1.8688 1.4204 0.4574 2.5069 0.6800 5.9154 5.6876 4.2355 0.7732 0.7924 9.1686 1.5628 0.9112 0.8947 0.8960 0.9757 1.3418 1.0431 1.1355 0.9084 2.6504 3.2095 1.5249 11.9860 1.8281 1.3413 1.3437 1.8400 1.3130 1.3222 1.4607 1.3420 1.3483 1.3565 2.4009 9.0498 8.4459 18.3746 5.3712 5.3810 5.4147 6.1174 6.1702 6.2408 6.2220 6.3335 6.3233 6.3430 6.3628 6.4543 6.5290 3.3304 1.0452 2.7049 2.0511 2.1645 0.1495 3.3524 2.5940 0.6244 3.6210 12.0617 3.2462 7.2051 27.4029 2.6054 14.3244 0.7360 0.4650 30.8464 3.9274 19.1123 0.4988 31.7936 2.3060 10.0552 24.8716 183.0814 81.2471 13.8359 47.2747 10.2872 1.5746 112.0920 63.3720 4.3544 193.4650 176.1004 29.0006 5.6453 0.7364 116.4043 1.8818 0.1563 0.2199 6.5189 0.9969 17.1227 2.4900 13.3657 16.7001 112.5142 186.2284 30.5763 2.2362 40.2128 3.3384 9.6598 14.6957 8.3264 14.6361 89.7933 14.2168 21.1177 5.0558 54.4603 104.4889 50.0380 193.7163 63.9828 62.7859 57.7423 37.4456 26.7987 23.5924 34.7101 19.6427 20.0764 13.6763 3.1778 11.7013 21.1917 15 8 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 1 0.00 -0.03 0.07 -0.11 0.11 0.01 0.07 -0.10 -0.09 0.00 -0.01 0.09 0.03 -0.06 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