Gaussian 09 GINC-KIMIK2072 CBGUSER 000114861 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.49246099999993 0 1 AuxInfo=1/0/N:7,11,8,10,9,1,5,6,4,3,2/CRV:9.1,11.4/rA:23ClP4OO1NNCCCCCHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s5s7;s3s7;s6;s1s10;s7;s7;s8;s8;s9;s9;s5;s6;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17549.inp" -scrdir="/scratch/" chk=000114861.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000114861 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 31 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 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 3 1 0 0 2 2 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 (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 1 2 2 2 2 3 5 5 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 3 4 5 6 9 8 18 10 19 8 9 12 13 14 15 16 17 11 20 21 22 23 1.7798 1.6321 1.5097 1.6679 1.6604 1.4249 1.4641 1.0196 1.454 1.0198 1.5295 1.5275 1.0974 1.0955 1.0956 1.095 1.0942 1.0949 1.5209 1.0962 1.0958 1.0948 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 8 2 2 10 8 8 8 9 9 12 5 5 5 7 7 14 3 3 3 7 7 16 6 6 6 11 11 20 1 1 1 10 10 22 2 2 2 2 2 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 5 6 5 6 6 9 8 18 18 10 19 19 9 12 13 12 13 13 7 14 15 14 15 15 7 16 17 16 17 17 11 20 21 20 21 21 10 22 23 22 23 23 109.936 104.1416 106.0336 114.5438 114.1387 107.2538 118.5991 116.7909 116.0063 108.9133 118.0277 116.1241 108.9661 112.0229 108.9216 109.549 109.1785 109.5454 107.5142 110.5412 109.9536 109.0392 110.3883 109.2974 107.5569 110.7753 107.8173 109.0616 110.0025 111.216 107.8598 110.0019 109.5767 109.5507 109.3958 110.691 107.5836 110.2895 107.5373 107.5187 111.3589 111.4457 108.5296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 2 2 2 18 18 18 2 2 2 19 19 19 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 6 6 6 20 20 20 21 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 8 18 8 18 8 18 10 19 10 19 10 19 7 16 17 7 14 15 7 14 15 11 20 21 11 20 21 5 14 15 5 14 15 5 14 15 3 16 17 3 16 17 3 16 17 1 22 23 1 22 23 1 22 23 168.0022 44.8365 -68.1591 -43.5614 -174.1306 -163.6678 65.7629 68.556 -62.0132 -69.1817 158.6628 51.9863 -80.1692 179.9979 47.8424 -54.8929 -175.3046 67.831 53.2045 -68.9248 173.3794 -172.9879 64.8828 -52.813 165.5934 45.2923 -72.5174 -59.1395 -179.4405 62.7498 -58.8311 63.0427 -178.851 62.0508 -176.0754 -57.9691 179.3937 -58.7325 59.3737 59.2929 178.3951 -62.1712 -61.4403 57.662 177.0957 -178.9298 -59.8276 59.6061 -179.3248 -60.015 61.3329 -58.9144 60.3954 -178.2567 59.4665 178.7763 -59.8759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 138 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 23 23 23 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= 4851 NPrTT= 23270 LenC2= 4462 LenP2D= 14663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.12D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00198 0.00488 0.00714 0.00898 0.01248 0.02243 0.02571 0.03530 0.03906 0.04583 0.04895 0.05204 0.05236 0.05659 0.05735 0.05819 0.06291 0.07526 0.08189 0.08414 0.08965 0.09272 0.09495 0.11759 0.11939 0.12377 0.12753 0.12929 0.13412 0.14051 0.14512 0.15893 0.16035 0.17312 0.19095 0.21185 0.21259 0.22339 0.22419 0.23010 0.28808 0.29111 0.30522 0.33748 0.34054 0.34136 0.34180 0.34215 0.34218 0.34276 0.34290 0.34303 0.34344 0.34771 0.37426 0.38763 0.41032 0.42403 0.43009 0.44448 0.48935 0.72054 RFO step: Lambda=-1.13249145D-07. 1 2 3 0.00210410 0.00000241 0.00000000 0.00000443 0.00000421 0.00000421 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.57247 3.31973 3.00045 3.27776 3.29489 2.81950 2.81497 1.93221 2.79321 1.93588 2.93030 2.91360 2.08985 2.09374 2.09295 2.08611 2.08241 2.09724 2.90045 2.08575 2.09135 2.07759 2.08079 1.94653 1.84444 1.76413 2.00970 2.09631 1.77069 2.01588 2.08681 2.00459 2.04955 2.12474 2.00377 2.03376 1.95295 1.91861 1.90635 1.90680 1.89393 1.88377 1.96402 1.90383 1.88016 1.90852 1.93238 1.87241 1.95755 1.81198 1.90641 1.95067 1.92424 1.90956 1.89755 1.89949 1.95563 1.91335 1.92269 1.87473 1.91205 1.85592 1.84142 1.95254 1.96337 1.93195 2.82451 0.62860 -1.21051 -0.56188 2.01823 -2.71841 -0.13830 1.27243 -2.43065 -1.05820 2.61020 1.08991 -1.52488 -2.95539 0.71301 -0.94541 -3.05428 1.19331 0.78458 -1.33667 2.91949 -1.78142 2.38051 0.35349 2.36611 0.28287 -1.78778 -1.31075 2.88920 0.81854 -1.03151 1.08707 -3.13667 1.09047 -3.07414 -1.01469 -3.12891 -1.01033 1.04911 1.13511 -3.12134 -0.99347 -0.99366 1.03308 -3.12224 -3.04343 -1.01670 1.11117 3.10881 -1.12083 1.06665 -1.09981 0.95373 3.14121 0.95961 3.01315 -1.08255 0.00000 0.00001 -0.00001 -0.00003 0.00015 -0.00001 -0.00007 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 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 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00003 0.00003 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00063 0.00025 0.00019 -0.00015 0.00054 0.00007 -0.00047 -0.00010 -0.00001 0.00001 0.00005 -0.00002 0.00001 -0.00004 0.00003 0.00003 0.00002 -0.00004 0.00022 -0.00005 -0.00005 0.00004 0.00000 0.00022 -0.00015 -0.00017 -0.00020 0.00000 0.00027 -0.00006 -0.00006 0.00021 0.00040 -0.00026 -0.00008 -0.00014 0.00001 -0.00009 0.00014 0.00015 -0.00020 -0.00001 -0.00019 0.00007 0.00018 0.00006 0.00000 -0.00013 0.00027 0.00010 -0.00013 -0.00006 -0.00010 -0.00007 0.00006 -0.00004 -0.00028 0.00019 -0.00006 0.00015 0.00019 0.00009 0.00018 -0.00007 -0.00024 -0.00011 -0.00008 0.00013 -0.00007 -0.00115 0.00002 -0.00119 -0.00003 -0.00128 -0.00012 0.00224 0.00305 0.00239 0.00320 0.00236 0.00318 0.00056 0.00043 0.00052 0.00125 0.00124 0.00125 0.00012 0.00011 0.00013 -0.00084 -0.00108 -0.00106 -0.00164 -0.00189 -0.00187 -0.00032 -0.00030 -0.00042 -0.00018 -0.00017 -0.00028 -0.00017 -0.00016 -0.00027 -0.00053 -0.00028 -0.00048 -0.00053 -0.00027 -0.00048 -0.00048 -0.00022 -0.00043 -0.00046 -0.00027 -0.00066 -0.00036 -0.00017 -0.00056 -0.00010 0.00009 -0.00030 0.00020 -0.00002 -0.00011 -0.00015 0.00002 0.00002 0.00005 0.00006 0.00009 0.00000 -0.00001 -0.00002 -0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00001 -0.00013 0.00003 0.00002 -0.00004 -0.00002 0.00014 0.00009 -0.00022 -0.00013 -0.00002 0.00014 -0.00003 -0.00005 -0.00002 -0.00006 0.00002 -0.00013 0.00002 -0.00001 -0.00006 0.00005 0.00003 0.00000 0.00000 -0.00002 0.00006 0.00005 -0.00011 -0.00001 0.00003 0.00012 -0.00020 0.00002 -0.00004 0.00005 0.00003 0.00008 0.00024 0.00013 -0.00014 -0.00022 -0.00009 -0.00011 -0.00007 0.00006 0.00008 -0.00006 0.00009 -0.00015 -0.00015 -0.00024 -0.00008 -0.00033 -0.00025 -0.00050 -0.00024 -0.00050 0.00103 0.00121 0.00102 0.00120 0.00096 0.00114 0.00025 0.00035 0.00042 0.00016 0.00026 0.00017 0.00040 0.00051 0.00041 -0.00058 -0.00060 -0.00072 -0.00080 -0.00082 -0.00094 -0.00004 -0.00005 -0.00009 -0.00005 -0.00006 -0.00010 -0.00006 -0.00007 -0.00011 -0.00013 -0.00033 -0.00028 -0.00007 -0.00027 -0.00022 -0.00008 -0.00028 -0.00023 -0.00044 -0.00055 -0.00041 -0.00019 -0.00029 -0.00016 -0.00051 -0.00062 -0.00048 -0.00043 0.00023 0.00008 -0.00030 0.00055 0.00009 -0.00042 -0.00005 0.00007 0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00009 -0.00002 -0.00003 0.00000 -0.00002 0.00036 -0.00006 -0.00039 -0.00032 -0.00002 0.00041 -0.00009 -0.00010 0.00020 0.00034 -0.00021 -0.00018 -0.00009 0.00000 -0.00015 0.00019 0.00017 -0.00020 -0.00002 -0.00021 0.00014 0.00024 -0.00004 -0.00001 -0.00010 0.00039 -0.00010 -0.00011 -0.00010 -0.00005 -0.00004 0.00014 0.00020 -0.00016 0.00006 -0.00028 0.00006 0.00008 0.00002 0.00024 0.00001 -0.00030 -0.00002 -0.00023 -0.00002 -0.00031 -0.00122 -0.00032 -0.00144 -0.00053 -0.00152 -0.00061 0.00327 0.00426 0.00341 0.00440 0.00333 0.00432 0.00081 0.00079 0.00094 0.00141 0.00150 0.00142 0.00053 0.00062 0.00054 -0.00141 -0.00168 -0.00178 -0.00244 -0.00271 -0.00281 -0.00036 -0.00035 -0.00050 -0.00023 -0.00023 -0.00038 -0.00023 -0.00023 -0.00038 -0.00067 -0.00061 -0.00076 -0.00060 -0.00054 -0.00070 -0.00056 -0.00050 -0.00066 -0.00090 -0.00082 -0.00107 -0.00055 -0.00046 -0.00071 -0.00062 -0.00053 -0.00078 3.57204 3.31996 3.00054 3.27746 3.29544 2.81959 2.81455 1.93217 2.79328 1.93589 2.93035 2.91356 2.08985 2.09373 2.09295 2.08612 2.08241 2.09721 2.90054 2.08573 2.09132 2.07759 2.08076 1.94689 1.84438 1.76373 2.00938 2.09629 1.77110 2.01579 2.08670 2.00479 2.04989 2.12453 2.00360 2.03366 1.95295 1.91846 1.90654 1.90697 1.89373 1.88375 1.96381 1.90397 1.88040 1.90848 1.93237 1.87231 1.95794 1.81188 1.90630 1.95057 1.92419 1.90952 1.89769 1.89969 1.95548 1.91340 1.92240 1.87478 1.91213 1.85594 1.84166 1.95256 1.96306 1.93193 2.82428 0.62858 -1.21083 -0.56311 2.01791 -2.71985 -0.13883 1.27091 -2.43126 -1.05493 2.61446 1.09332 -1.52048 -2.95207 0.71732 -0.94460 -3.05349 1.19425 0.78599 -1.33517 2.92091 -1.78090 2.38113 0.35402 2.36470 0.28120 -1.78956 -1.31319 2.88649 0.81573 -1.03187 1.08672 -3.13718 1.09023 -3.07437 -1.01507 -3.12915 -1.01056 1.04873 1.13444 -3.12195 -0.99423 -0.99426 1.03253 -3.12293 -3.04400 -1.01720 1.11052 3.10791 -1.12165 1.06558 -1.10036 0.95327 3.14050 0.95899 3.01262 -1.08334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000019 0.009234 0.002105 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.580426e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 2 3 5 5 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 3 4 5 6 9 8 18 10 19 8 9 12 13 14 15 16 17 11 20 21 22 23 1.8905 1.7567 1.5878 1.7345 1.7436 1.492 1.4896 1.0225 1.4781 1.0244 1.5506 1.5418 1.1059 1.108 1.1075 1.1039 1.102 1.1098 1.5349 1.1037 1.1067 1.0994 1.1011 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 8 2 2 10 8 8 8 9 9 12 5 5 5 7 7 14 3 3 3 7 7 16 6 6 6 11 11 20 1 1 1 10 10 22 2 2 2 2 2 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 5 6 5 6 6 9 8 18 18 10 19 19 9 12 13 12 13 13 7 14 15 14 15 15 7 16 17 16 17 17 11 20 21 20 21 21 10 22 23 22 23 23 111.5278 105.6786 101.0771 115.1474 120.1096 101.4532 115.5015 119.5651 114.8544 117.4305 121.7384 114.8077 116.5257 111.8957 109.9281 109.2258 109.2516 108.5141 107.9319 112.5303 109.0815 107.7255 109.3504 110.7172 107.2811 112.1596 103.8187 109.2294 111.7651 110.2508 109.4097 108.7216 108.833 112.0496 109.6268 110.1618 107.414 109.5526 106.3363 105.5055 111.8726 112.4926 110.6926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 2 2 2 18 18 18 2 2 2 19 19 19 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 6 6 6 20 20 20 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 8 18 8 18 8 18 10 19 10 19 10 19 7 16 17 7 14 15 7 14 15 11 20 21 11 20 21 5 14 15 5 14 15 5 14 15 3 16 17 3 16 17 3 16 17 1 22 23 1 22 23 1 22 161.8326 36.016 -69.3574 -32.1936 115.6358 -155.7533 -7.9239 72.9047 -139.2659 -60.6303 149.5533 62.4472 -87.3691 -169.3314 40.8522 -54.1678 -174.9973 68.3716 44.9534 -76.5855 167.2747 -102.0681 136.393 20.2532 135.5681 16.2073 -102.4324 -75.1005 165.5387 46.899 -59.1013 62.2844 -179.7182 62.4792 -176.1351 -58.1377 -179.2736 -57.8879 60.1095 65.0368 -178.8399 -56.9217 -56.9324 59.1909 -178.8909 -174.3759 -58.2526 63.6656 178.1217 -64.219 61.1145 -63.0147 54.6446 179.9781 54.9814 172.6407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.49246099999993 AuxInfo=1/0/N:7,11,8,10,9,1,5,6,4,3,2/CRV:9.1,11.4/rA:23ClP4OO1NNCCCCCHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s5s7;s3s7;s6;s1s10;s7;s7;s8;s8;s9;s9;s5;s6;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.370604 0.000000 5.623758 1.632133 0.000000 5.758954 1.509657 2.573557 0.000000 6.686128 1.667928 2.603085 2.674499 0.000000 4.019940 1.660424 2.630188 2.662003 2.679900 0.000000 7.241188 3.048029 2.430566 4.321210 2.460611 3.832858 0.000000 7.058240 2.669678 2.941040 3.971222 1.464145 3.265229 1.529496 0.000000 6.075045 2.630685 1.424866 3.880118 2.952785 3.211647 1.527533 2.534734 0.000000 2.712567 2.672052 3.238160 3.183535 4.040969 1.453962 4.937185 4.629784 3.949617 0.000000 1.779801 3.979328 4.435470 4.662290 5.085890 2.437173 5.748134 5.389548 4.785880 1.520873 0.000000 8.017068 3.377176 2.693960 4.365442 2.716417 4.518842 1.097390 2.152251 2.153833 5.600123 6.582515 0.000000 7.769185 4.065166 3.368659 5.395294 3.403391 4.613165 1.095453 2.158856 2.157086 5.677234 6.281732 1.768568 0.000000 6.507590 2.980237 3.350055 4.402700 2.106873 2.973155 2.169629 1.095605 2.812747 4.308622 4.782614 3.065769 2.491566 0.000000 8.086303 3.601562 3.927534 4.742838 2.094958 4.253044 2.155329 1.095034 3.474477 5.659737 6.382146 2.461252 2.478911 1.767272 0.000000 6.587151 3.545537 2.044933 4.603815 3.938788 4.176343 2.161995 3.479913 1.094241 4.696536 5.499118 2.471754 2.490228 3.810443 4.297383 0.000000 5.354778 2.928815 2.061102 4.300248 3.357586 2.894929 2.177788 2.817361 1.094929 3.510995 4.040370 3.073645 2.507313 2.653196 3.812906 1.769500 0.000000 6.943377 2.304947 3.542411 3.035011 1.019564 2.964671 3.340475 2.037392 3.912413 4.356614 5.297631 3.607407 4.168007 2.418684 2.329227 4.929966 4.178754 0.000000 4.277620 2.299617 3.539730 3.121089 2.863493 1.019819 4.385604 3.485404 4.032073 2.029253 2.621925 5.089606 5.112411 3.051524 4.321184 5.056967 3.674981 2.788784 0.000000 2.886835 2.802283 2.807372 3.276120 4.324250 2.093709 4.789985 4.826057 3.553888 1.096158 2.149859 5.380327 5.518672 4.634757 5.906116 4.090940 3.194698 4.851442 2.936498 0.000000 2.911282 3.011616 3.832610 3.000805 4.433331 2.093111 5.700457 5.285256 4.782193 1.095798 2.165992 6.242023 6.535985 5.065830 6.259185 5.520721 4.492973 4.613907 2.390825 1.768636 0.000000 2.353808 4.198899 4.377679 5.156445 5.132775 2.712071 5.357370 5.134230 4.397629 2.173555 1.094753 6.287593 5.723528 4.423163 6.119900 5.050019 3.484421 5.439474 2.997014 2.506375 3.082438 0.000000 2.353488 4.359431 5.114146 5.002900 5.245232 2.723602 6.204831 5.587771 5.456133 2.174566 1.094663 7.060720 6.728717 4.889790 6.481576 6.281605 4.717555 5.247822 2.474100 3.071630 2.523637 1.777204 0.000000 1.5896044 0.3912868 0.3642408 -14.01345 -9.96248 -9.95825 -9.94902 -9.94540 -9.91465 -9.17729 -7.00289 -6.98909 -6.98885 -6.46937 -4.68565 -4.68445 -4.68405 -1.00210 -0.91041 -0.85980 -0.85536 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22.64553 31.45825 31.50364 41.51610 41.57936 166.67962 217.56444 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69678 -76.49095 -18.78596 -18.70658 -14.01713 -14.01345 -9.96248 -9.95825 -9.94902 -9.94540 -9.91465 -9.17729 -7.00289 -6.98909 -6.98885 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18.9108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.49246099999993 AuxInfo=1/0/N:7,11,8,10,9,1,5,6,4,3,2/CRV:9.1,11.4/rA:23ClP4OO1NNCCCCCHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s5s7;s3s7;s6;s1s10;s7;s7;s8;s8;s9;s9;s5;s6;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.520663 0.000000 5.401600 1.756725 0.000000 6.283841 1.587772 2.766616 0.000000 6.718688 1.734514 2.782357 2.805385 0.000000 4.135009 1.743583 2.702433 2.887676 2.692520 0.000000 6.926758 3.148092 2.517666 4.453821 2.528563 3.903263 0.000000 6.931372 2.788767 3.082052 4.126332 1.489618 3.350457 1.550649 0.000000 5.655039 2.751200 1.492013 4.082333 3.031287 3.254514 1.541809 2.562194 0.000000 2.805673 2.817143 3.255531 3.588341 4.108718 1.478103 4.939356 4.679118 3.902040 0.000000 1.890470 3.966177 4.039882 5.012936 4.939368 2.448859 5.260288 5.096402 4.175992 1.534852 0.000000 7.726798 3.424558 2.742649 4.418707 2.809614 4.568762 1.105904 2.190098 2.173612 5.608607 6.120596 0.000000 7.360035 4.191169 3.454940 5.550664 3.471000 4.707818 1.107960 2.182561 2.165554 5.669828 5.728623 1.790280 0.000000 6.371350 3.157470 3.500136 4.638578 2.127041 3.103656 2.183867 1.107544 2.821536 4.361240 4.502938 3.099338 2.496767 0.000000 7.986845 3.696935 4.072851 4.848786 2.106875 4.338162 2.198699 1.103924 3.521069 5.721359 6.130323 2.527315 2.530150 1.780926 0.000000 6.007378 3.653409 2.055684 4.794748 4.048459 4.201978 2.202610 3.529315 1.101964 4.606554 4.774977 2.530290 2.513954 3.824260 4.375483 0.000000 4.858233 3.036377 2.132721 4.514751 3.351494 2.897584 2.189382 2.791069 1.109811 3.399080 3.326465 3.097534 2.530928 2.595727 3.808642 1.805226 0.000000 7.625836 2.354756 3.470408 2.888766 1.022484 3.533598 3.153677 2.160496 3.846588 4.929499 5.881351 3.119204 4.079359 2.947846 2.326751 4.776026 4.307981 0.000000 4.569258 2.363977 3.592453 3.384442 2.775360 1.024425 4.345658 3.445268 3.983637 2.141664 2.857349 5.055045 5.081798 3.036878 4.282412 5.005670 3.555999 3.531614 0.000000 3.002739 2.808279 2.796135 3.379412 4.354899 2.110994 4.898000 4.939988 3.662139 1.103730 2.170721 5.427834 5.674406 4.812198 6.017276 4.166261 3.364554 5.129826 3.006423 0.000000 2.937028 3.436029 4.165532 3.827862 4.738606 2.153544 5.917121 5.502533 4.954984 1.106693 2.179786 6.535378 6.692402 5.186218 6.486852 5.670264 4.492656 5.440502 2.476895 1.781604 0.000000 2.439629 4.003588 3.668465 5.240680 4.840812 2.758466 4.632134 4.718020 3.480450 2.195852 1.099413 5.536106 4.963176 4.128042 5.761119 3.959673 2.528132 5.837402 3.299995 2.500840 3.103601 0.000000 2.428840 4.436486 4.781737 5.534209 5.123449 2.743394 5.638931 5.222780 4.785824 2.204834 1.101104 6.576208 6.032860 4.458782 6.161966 5.499584 3.857566 6.051032 2.747934 3.105666 2.566482 1.810154 0.000000 1.3449820 0.4051125 0.3614848 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 23270 LenC2= 4464 LenP2D= 14584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.18D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1257.78629858215 -1257.61501246246 0.171286119693 -1257.99586645727 -0.380853994812 -1258.13321459129 -0.137348134014 -1258.18804369485 -0.054829103560 -1258.19045952552 -0.002415830675 -1258.19107278011 -0.000613254590 -1258.19117363551 -0.000100855394 -1258.19118115930 -0.000007523795 -1258.19118284754 -0.000001688236 -1258.19113663720 0.000046210342 -1258.19113685182 -0.000000214619 -1258.19113676413 0.000000087687 -1258.19113703242 -0.000000268290 -1258.19113703845 -0.000000006027 -1258.19113703883 -0.000000000381 -1258.19113703885 -0.000000000023 -1258.19113703885 -0.000000000003 -1258.19113704 18 1.255047659823e+03 -4.745171340851e+03 1.345720202676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.26328525e-01 -1.86689880e+00 -2.07111847e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 15 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.035048956 -0.000016038 0.018503139 -0.012557578 0.016326421 -0.003574298 0.000033163 -0.012447231 0.040965865 0.012857155 0.075764065 0.028679348 -0.020859321 -0.006003982 -0.034141124 0.031609587 -0.025969289 -0.030895507 -0.003134159 -0.002363410 -0.001016283 -0.011368143 -0.011307118 0.000317448 -0.012517310 -0.026817665 -0.001238959 0.010616747 -0.001505870 0.008750225 -0.025155688 -0.004112200 -0.015297157 -0.003384393 0.002883612 0.002692839 -0.001600320 -0.006630885 -0.001532884 0.005857604 -0.010567165 -0.005330857 -0.005236423 0.001321371 -0.002815169 0.000508646 0.000372082 0.006439159 0.005884641 -0.006702381 -0.006028546 -0.003473022 0.014983179 0.001192580 -0.006356798 -0.001882766 -0.008500766 -0.001248957 -0.000950048 0.005059955 0.007618733 0.006443472 0.003515588 -0.003672342 -0.002994386 -0.000081255 0.000529220 0.002176233 -0.005663343 0.075764065 0.016177912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1258.23266223812 -1258.23310281461 -0.000440576493 -1258.23307705562 0.000025758991 -1258.23310581947 -0.000028763854 -1258.23310669631 -0.000000876834 -1258.23327468612 -0.000167989810 -1258.23327494480 -0.000000258682 -1258.23327483157 0.000000113234 -1258.23327501636 -0.000000184793 -1258.23327501852 -0.000000002156 -1258.23327501864 -0.000000000124 -1258.23327501870 -0.000000000063 -1258.23327501871 -0.000000000009 -1258.23327502 13 1.253685593524e+03 -4.698573600789e+03 1.323494833596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.689232 -76.498207 -18.783742 -18.734505 -14.022356 -14.021162 -9.965489 -9.962419 -9.957690 -9.951993 -9.921070 -9.167852 -6.993604 -6.980033 -6.979780 -6.468325 -4.684990 -4.684204 -4.683875 -0.949505 -0.883003 -0.840892 -0.832387 -0.769363 -0.721569 -0.668344 -0.628786 -0.589749 -0.570232 -0.537790 -0.489551 -0.459544 -0.455905 -0.435685 -0.426566 -0.420398 -0.404588 -0.389659 -0.384033 -0.357490 -0.352131 -0.345595 -0.333751 -0.331518 -0.295526 -0.260150 -0.256677 -0.253476 -0.243791 -0.238680 -0.223909 -0.214983 -0.040959 -0.020154 0.018611 0.041309 0.049037 0.064864 0.076375 0.079406 0.092740 0.098799 0.103848 0.108132 0.120868 0.138370 0.145409 0.151287 0.162764 0.168544 0.187588 0.187851 0.198184 0.208323 0.217794 0.241466 0.247786 0.260608 0.287673 0.291130 0.297802 0.303250 0.327377 0.330308 0.346671 0.356381 0.381737 0.390512 0.403500 0.435543 0.452604 0.459799 0.507002 0.545297 0.555635 0.575596 0.598495 0.619008 0.634085 0.674212 0.705127 0.734896 0.746845 0.757369 0.781163 0.792756 0.828054 0.849157 0.862397 0.874668 0.883743 0.924317 0.944826 0.949101 0.964652 0.999287 1.011401 1.043722 1.052664 1.063669 1.081720 1.099809 1.118505 1.148038 1.206622 1.222761 1.310618 1.360744 1.390850 1.563873 1.663128 4.635544 4.694566 4.743470 5.901667 5.904933 5.920439 6.261484 8.652939 22.465735 22.467766 22.548835 22.588146 22.621769 31.433591 31.472507 41.494162 41.519271 166.622756 217.525786 137.017161 106.133377 29.117764 29.118755 22.047772 22.047601 15.959598 15.957898 15.959853 15.959446 15.957308 21.398373 20.479820 20.497459 20.497802 15.608030 14.675496 14.670597 14.676593 2.415376 2.601147 2.171401 1.844264 2.459143 1.635822 2.125176 1.621679 1.958468 1.533554 1.484328 1.311711 1.315829 1.466924 1.382362 1.394366 1.304347 1.358054 1.431230 1.327636 1.658458 1.877348 1.580075 1.246073 1.789381 2.006554 2.219825 2.161460 2.265663 2.043432 2.173193 1.834971 2.062846 2.719987 2.837279 2.451325 1.735978 1.876850 1.173021 1.600991 1.782496 1.576382 1.310930 1.373793 1.577602 1.218028 1.425722 1.338719 1.451517 1.375153 1.374154 1.542121 1.364710 1.604463 1.546021 1.330793 1.336561 1.380552 1.273476 1.350826 1.339811 1.494491 1.802625 1.529290 2.099563 2.069111 2.022340 2.183184 2.682507 2.381530 2.422317 2.356863 2.712317 2.274507 2.286942 2.606842 2.322446 2.449439 2.744114 2.311330 2.772754 3.178556 2.789206 2.841140 2.614190 2.721777 2.621205 2.843526 2.851385 2.898252 3.021043 3.017180 2.943059 3.042298 3.058433 2.986408 2.840271 2.888004 2.749985 2.837121 2.575465 2.697200 2.659847 2.841333 3.010386 2.890980 2.986092 2.705507 3.190536 3.546678 5.038785 5.141085 11.463367 11.487349 11.553309 16.520762 16.543024 16.567069 25.429999 34.758360 57.410764 57.410918 57.396527 57.380132 57.375430 80.072930 80.075400 105.847769 105.846768 431.459257 561.703511 1.253685593524D+03 PT1727.400S 2017-08-22T06:42:09.000+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 Cl P O O N N C C C C C H H H H H H H H H H H H -0.002660 1.338201 -0.464520 -0.584334 -0.641897 -0.698589 -0.358802 -0.415845 -0.314748 -0.271070 -0.622866 0.246554 0.206964 0.216443 0.241319 0.241790 0.208654 0.315998 0.313953 0.261383 0.261895 0.273737 0.248440 0.00000 -14.02116 -9.96549 -9.96242 -9.95769 -9.95199 -9.92107 -9.16785 -6.99360 -6.98003 -6.97978 -6.46832 -4.68499 -4.68420 -4.68387 -0.94951 -0.88300 -0.84089 -0.83239 -0.76936 -0.72157 -0.66834 -0.62879 -0.58975 -0.57023 -0.53779 -0.48955 -0.45954 -0.45590 -0.43569 -0.42657 -0.42040 -0.40459 -0.38966 -0.38403 -0.35749 -0.35213 -0.34559 -0.33375 -0.33152 -0.29553 -0.26015 -0.25668 -0.25348 -0.24379 -0.23868 -0.22391 -0.21498 -0.04096 -0.02015 0.01861 0.04131 0.04904 0.06486 0.07638 0.07941 0.09274 0.09880 0.10385 0.10813 0.12087 0.13837 0.14541 0.15129 0.16276 0.16854 0.18759 0.18785 0.19818 0.20832 0.21779 0.24147 0.24779 0.26061 0.28767 0.29113 0.29780 0.30325 0.32738 0.33031 0.34667 0.35638 0.38174 0.39051 0.40350 0.43554 0.45260 0.45980 0.50700 0.54530 0.55564 0.57560 0.59850 0.61901 0.63408 0.67421 0.70513 0.73490 0.74685 0.75737 0.78116 0.79276 0.82805 0.84916 0.86240 0.87467 0.88374 0.92432 0.94483 0.94910 0.96465 0.99929 1.01140 1.04372 1.05266 1.06367 1.08172 1.09981 1.11850 1.14804 1.20662 1.22276 1.31062 1.36074 1.39085 1.56387 1.66313 4.63554 4.69457 4.74347 5.90167 5.90493 5.92044 6.26148 8.65294 22.46573 22.46777 22.54883 22.58815 22.62177 31.43359 31.47251 41.49416 41.51927 166.62276 217.52579 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.68923 -76.49821 -18.78374 -18.73450 -14.02236 -14.02116 -9.96549 -9.96242 -9.95769 -9.95199 -9.92107 -9.16785 -6.99360 -6.98003 -6.97978 -6.46832 -4.68499 -4.68420 -4.68387 -0.94951 -0.88300 -0.84089 -0.83239 -0.76936 -0.72157 -0.66834 -0.62879 -0.58975 -0.57023 -0.53779 -0.48955 -0.45954 -0.45590 -0.43569 -0.42657 -0.42040 -0.40459 -0.38966 -0.38403 -0.35749 -0.35213 -0.34559 -0.33375 -0.33152 -0.29553 -0.26015 -0.25668 -0.25348 -0.24379 -0.23868 -0.22391 -0.21498 -0.04096 -0.02015 0.01861 0.04131 0.04904 0.06486 0.07638 0.07941 0.09274 0.09880 0.10385 0.10813 0.12087 0.13837 0.14541 0.15129 0.16276 0.16854 0.18759 0.18785 0.19818 0.20832 0.21779 0.24147 0.24779 0.26061 0.28767 0.29113 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-0.00769 0.00167 0.01276 0.02530 -0.01252 0.00114 -0.00638 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 0.74383 1.22404 0.97392 1.01247 1.08160 0.92826 1.78596 1.80256 1.79887 0.22904 0.22788 0.22808 0.70525 0.91480 0.86905 0.65083 0.98999 0.89815 0.74221 1.22738 0.95337 1.02808 1.01494 0.25534 1.82991 1.83172 1.82888 0.16608 0.16412 0.16601 0.55663 0.59085 0.54637 0.31123 0.16371 0.27894 1.13248 0.85930 0.94294 0.95266 1.29114 0.97143 1.12148 0.51330 0.25823 0.42604 1.13273 0.85902 0.96912 0.99689 1.20511 0.96001 1.14742 0.49604 0.36077 0.45815 1.15922 0.83123 0.80627 0.80767 1.02008 0.93976 1.13020 0.34067 0.21616 0.46420 1.15924 0.83122 0.80591 0.82128 0.93839 1.19284 0.95174 0.21732 0.56023 0.25282 1.17428 0.81429 0.72626 0.60927 0.88261 0.91249 0.87378 0.11638 0.17983 0.07697 1.17436 0.81429 0.73292 0.62015 0.94131 0.77074 0.90329 0.21183 0.08307 0.11149 1.17445 0.81416 0.74639 0.62104 0.90515 0.72172 0.94185 0.10068 0.07722 0.18346 1.17434 0.81434 0.73539 0.59811 0.80048 0.89691 0.93071 0.04734 0.08717 0.17883 1.17451 0.81407 0.73923 0.75688 0.73428 0.92683 0.91124 0.11759 0.15937 0.21363 0.50952 0.25732 0.50902 0.28501 0.51338 0.26265 0.51436 0.25149 0.51451 0.24587 0.51294 0.28928 0.48724 0.16796 0.48878 0.17545 0.50959 0.22802 0.51180 0.23820 0.51115 0.22328 0.51123 0.23393 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 Cl P O O N N C C C C C H H H H H H H H H H H H -0.064577 1.344213 -0.468985 -0.585252 -0.715471 -0.730999 -0.366154 -0.363452 -0.286116 -0.263609 -0.547628 0.233160 0.205974 0.223973 0.234146 0.239627 0.197782 0.344803 0.335767 0.262390 0.249999 0.265572 0.254836 0.00000 -1.26267681e+00 -1.57701636e+00 -1.75349391e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2094 -4.0084 -4.4569 6.7994 -82.3349 -88.7534 -81.7773 7.7003 0.5528 -5.7561 1.9536 -4.4649 2.5113 7.7003 0.5528 -5.7561 -168.3781 -36.2862 -10.9881 -29.9633 21.3450 -19.8523 -20.6596 -3.7182 -12.7210 8.0146 -2975.2477 -897.5033 -383.2693 218.1419 -58.3948 186.4578 -35.1917 -78.9297 -1.3393 -594.8570 -504.6690 -197.8851 -4.3935 -16.6974 59.8534 0 -1258.233275 7.995E-9 4.298E-5 1.4524713,-3.3195255,1.8670542,5.7249883,0.4110191,-4.2794903 C01 [X(C5H12Cl1N2O2P1)] -1.2626768 -1.5770164 -1.7534939 @ 0.000003653 0.000005659 0.000006489 -0.000160911 0.000024131 0.000023632 0.000058785 0.000002776 0.000019462 -0.000000286 0.000015595 -0.000062081 -0.000052467 -0.000077666 0.000046804 0.000161406 -0.000056746 -0.000133949 0.000020294 -0.000020523 0.000032070 0.000042214 0.000102164 0.000004478 -0.000043929 0.000024216 -0.000021622 -0.000059536 -0.000017562 0.000020455 -0.000001886 -0.000015818 -0.000002683 -0.000002445 0.000006651 -0.000006836 0.000008126 -0.000003197 0.000038669 -0.000006660 -0.000030069 0.000012776 0.000003458 -0.000034738 -0.000002988 -0.000001444 0.000024443 0.000019055 -0.000000588 0.000008337 0.000027923 0.000009460 -0.000017302 -0.000022188 0.000004244 0.000050010 0.000011040 0.000009120 0.000021936 -0.000014512 0.000001201 -0.000019847 -0.000032504 0.000015156 0.000007375 0.000022106 -0.000006965 0.000000177 0.000014403 186.49246099999993 AuxInfo=1/0/N:7,11,8,10,9,1,5,6,4,3,2/CRV:9.1,11.4/rA:23ClP4OO1NNCCCCCHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s5s7;s3s7;s6;s1s10;s7;s7;s8;s8;s9;s9;s5;s6;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000114861 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C5H12ClN2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.49246099999993 0 1 AuxInfo=1/0/N:7,11,8,10,9,1,5,6,4,3,2/CRV:9.1,11.4/rA:23ClP4OO1NNCCCCCHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s5s7;s3s7;s6;s1s10;s7;s7;s8;s8;s9;s9;s5;s6;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4903.inp" -scrdir="/scratch/" chk=000114861-Freq.chk nprocshared=8 mem=21GB #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 000114861 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 31 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 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 3 1 0 0 2 2 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 (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| 0.000546 0.000124 0.050334 0.019853 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.159561e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 863.1598446273 150 336 150 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 186.49246099999993 AuxInfo=1/0/N:7,11,8,10,9,1,5,6,4,3,2/CRV:9.1,11.4/rA:23ClP4OO1NNCCCCCHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s5s7;s3s7;s6;s1s10;s7;s7;s8;s8;s9;s9;s5;s6;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.520664 0.000000 5.401600 1.756726 0.000000 6.283842 1.587772 2.766617 0.000000 6.718688 1.734514 2.782357 2.805385 0.000000 4.135009 1.743583 2.702434 2.887676 2.692520 0.000000 6.926758 3.148093 2.517667 4.453822 2.528563 3.903263 0.000000 6.931372 2.788768 3.082052 4.126332 1.489618 3.350457 1.550649 0.000000 5.655039 2.751201 1.492014 4.082333 3.031287 3.254515 1.541808 2.562194 0.000000 2.805674 2.817143 3.255530 3.588340 4.108717 1.478103 4.939356 4.679118 3.902040 0.000000 1.890470 3.966177 4.039882 5.012936 4.939367 2.448859 5.260288 5.096401 4.175992 1.534851 0.000000 7.726798 3.424558 2.742649 4.418708 2.809615 4.568763 1.105904 2.190099 2.173612 5.608607 6.120596 0.000000 7.360036 4.191169 3.454940 5.550664 3.471000 4.707818 1.107960 2.182561 2.165554 5.669828 5.728624 1.790280 0.000000 6.371350 3.157471 3.500136 4.638579 2.127042 3.103656 2.183867 1.107543 2.821536 4.361240 4.502937 3.099339 2.496767 0.000000 7.986845 3.696935 4.072852 4.848786 2.106875 4.338163 2.198700 1.103925 3.521069 5.721359 6.130324 2.527315 2.530150 1.780927 0.000000 6.007378 3.653409 2.055684 4.794749 4.048460 4.201979 2.202611 3.529315 1.101964 4.606554 4.774977 2.530291 2.513954 3.824261 4.375484 0.000000 4.858233 3.036377 2.132721 4.514752 3.351494 2.897584 2.189382 2.791069 1.109811 3.399080 3.326464 3.097535 2.530929 2.595727 3.808642 1.805226 0.000000 7.625837 2.354756 3.470409 2.888767 1.022484 3.533598 3.153678 2.160496 3.846588 4.929499 5.881350 3.119204 4.079358 2.947846 2.326751 4.776027 4.307981 0.000000 4.569259 2.363976 3.592453 3.384442 2.775359 1.024425 4.345657 3.445268 3.983636 2.141664 2.857348 5.055045 5.081797 3.036878 4.282412 5.005670 3.555998 3.531614 0.000000 3.002739 2.808280 2.796135 3.379412 4.354899 2.110994 4.898001 4.939988 3.662139 1.103731 2.170721 5.427834 5.674407 4.812198 6.017277 4.166261 3.364554 5.129826 3.006424 0.000000 2.937028 3.436029 4.165532 3.827862 4.738606 2.153544 5.917121 5.502532 4.954984 1.106693 2.179785 6.535378 6.692402 5.186217 6.486852 5.670264 4.492656 5.440502 2.476895 1.781604 0.000000 2.439629 4.003588 3.668465 5.240680 4.840812 2.758466 4.632134 4.718020 3.480450 2.195851 1.099413 5.536106 4.963177 4.128041 5.761119 3.959673 2.528131 5.837402 3.299995 2.500839 3.103600 0.000000 2.428840 4.436487 4.781737 5.534209 5.123449 2.743394 5.638931 5.222780 4.785824 2.204834 1.101105 6.576208 6.032861 4.458782 6.161966 5.499585 3.857566 6.051032 2.747933 3.105666 2.566481 1.810154 0.000000 C5H12ClN2O2P 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 0 186.49246099999993 AuxInfo=1/0/N:7,11,8,10,9,1,5,6,4,3,2/CRV:9.1,11.4/rA:23ClP4OO1NNCCCCCHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s5s7;s3s7;s6;s1s10;s7;s7;s8;s8;s9;s9;s5;s6;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3449816 0.4051125 0.3614848 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= 4851 NPrTT= 23270 LenC2= 4464 LenP2D= 14584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.18D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1257.83584934692 -1257.52994970213 0.305899644789 -1257.95427347970 -0.424323777568 -1258.17685050218 -0.222577022478 -1258.22597390795 -0.049123405767 -1258.23110852611 -0.005134618164 -1258.23275528551 -0.001646759398 -1258.23307996807 -0.000324682564 -1258.23309991979 -0.000019951720 -1258.23311004368 -0.000010123882 -1258.23318702867 -0.000076984990 -1258.23318611110 0.000000917569 -1258.23318745814 -0.000001347039 -1258.23318750820 -0.000000050062 -1258.23318752338 -0.000000015185 -1258.23318752391 -0.000000000529 -1258.23318752405 -0.000000000137 -1258.23318752409 -0.000000000041 -1258.23318752407 0.000000000024 -1258.23318752 19 1.253685902643e+03 -4.698574067540e+03 1.323495132746e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943319. IVT= 88444 IEndB= 88444 NGot= 2818572288 MDV= 2754350370 LenX= 2754350370 LenY= 2754327429 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861779. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.08D-15 1.39D-09 XBig12= 1.29D+02 3.61D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.08D-15 1.39D-09 XBig12= 3.79D+01 1.63D+00. 69 vectors produced by pass 2 Test12= 7.08D-15 1.39D-09 XBig12= 9.98D-02 5.43D-02. 69 vectors produced by pass 3 Test12= 7.08D-15 1.39D-09 XBig12= 4.95D-05 9.18D-04. 40 vectors produced by pass 4 Test12= 7.08D-15 1.39D-09 XBig12= 4.36D-09 7.24D-06. 5 vectors produced by pass 5 Test12= 7.08D-15 1.39D-09 XBig12= 4.66D-13 1.38D-07. 1 vectors produced by pass 6 Test12= 7.08D-15 1.39D-09 XBig12= 1.79D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.67D-15 Solved reduced A of dimension 322 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.411 -0.385 100.050 6.443 -2.413 83.096 184.504 7.832 178.347 13.918 -13.408 148.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT616.800S 2017-08-22T06:43:35.000+02:00 -100.68924 -76.49820 -18.78370 -18.73450 -14.02236 -14.02115 -9.96548 -9.96242 -9.95767 -9.95200 -9.92106 -9.16786 -6.99361 -6.98004 -6.97979 -6.46832 -4.68498 -4.68420 -4.68387 -0.94949 -0.88300 -0.84089 -0.83238 -0.76937 -0.72156 -0.66835 -0.62878 -0.58974 -0.57023 -0.53779 -0.48954 -0.45953 -0.45590 -0.43568 -0.42657 -0.42039 -0.40458 -0.38965 -0.38404 -0.35749 -0.35213 -0.34559 -0.33375 -0.33152 -0.29551 -0.26015 -0.25667 -0.25348 -0.24378 -0.23868 -0.22391 -0.21498 -0.04096 -0.02015 0.01861 0.04132 0.04903 0.06487 0.07637 0.07942 0.09273 0.09881 0.10384 0.10814 0.12087 0.13837 0.14540 0.15130 0.16276 0.16854 0.18759 0.18785 0.19818 0.20831 0.21778 0.24146 0.24780 0.26061 0.28768 0.29114 0.29779 0.30327 0.32738 0.33035 0.34671 0.35641 0.38174 0.39052 0.40348 0.43547 0.45258 0.45978 0.50699 0.54524 0.55564 0.57561 0.59850 0.61897 0.63408 0.67419 0.70507 0.73489 0.74684 0.75739 0.78117 0.79277 0.82811 0.84919 0.86240 0.87468 0.88374 0.92432 0.94483 0.94910 0.96467 0.99929 1.01139 1.04372 1.05266 1.06366 1.08172 1.09981 1.11852 1.14801 1.20662 1.22276 1.31062 1.36073 1.39084 1.56386 1.66307 4.63555 4.69457 4.74349 5.90163 5.90493 5.92046 6.26148 8.65293 22.46574 22.46777 22.54885 22.58814 22.62178 31.43359 31.47251 41.49419 41.51928 166.62276 217.52578 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 Cl P O O N N C C C C C H H H H H H H H H H H H -0.064568 1.344154 -0.468987 -0.585231 -0.715494 -0.730991 -0.366023 -0.363350 -0.286285 -0.263712 -0.547534 0.233120 0.205968 0.223926 0.234109 0.239634 0.197815 0.344799 0.335781 0.262441 0.250045 0.265568 0.254815 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl P O O N N C C C C C -0.064568 1.344154 -0.468987 -0.585231 -0.370695 -0.395210 0.073065 0.094685 0.151164 0.248774 -0.027151 0.00000 1.10006233e+00 -1.80362023e+00 1.64051618e+00 1.26410548e+02 -3.85418464e-01 1.00049716e+02 6.44289926e+00 -2.41322020e+00 8.30960699e+01 -25.4722 -5.4659 -0.0006 0.0026 0.0030 9.0363 31.9233 39.0534 64.5108 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 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 31.7516 38.2597 64.2158 112.4103 118.1237 171.6596 211.2018 232.3314 264.4855 278.3030 320.6729 362.5622 398.6329 411.1175 436.7326 453.6991 523.1393 545.3693 596.5134 677.3449 743.1576 773.7130 803.4321 820.7160 877.4036 903.2751 946.8659 1016.4170 1037.8914 1052.1042 1056.4861 1087.2826 1099.8309 1112.2433 1152.4024 1191.0580 1216.2141 1250.3695 1267.2320 1285.5980 1341.5366 1347.2460 1353.4648 1359.0272 1370.6957 1398.1288 1436.7849 1450.0931 1455.3428 1470.1710 1474.9936 2976.1331 2988.8389 2993.9938 3001.3798 3054.6775 3058.8225 3070.7588 3077.3203 3087.8977 3144.0167 3527.0461 3556.9223 3.8065 3.5441 3.1433 4.4438 3.1303 3.3879 5.2262 3.5487 9.4805 3.9173 2.1625 2.0232 4.6969 5.1567 2.7280 4.3062 1.4282 1.8695 6.4434 6.0558 2.7132 1.6324 2.2067 3.1615 1.7511 2.6053 2.4509 1.3604 2.7163 5.7668 5.6585 2.7112 3.2408 2.6723 1.2176 1.1955 1.2517 1.1685 1.1828 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