Gaussian 09 GINC-KIMIK2020 CBGUSER 000064054 EM64L-G09RevD.01 29-May-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 164.11979999999994 0 1 AuxInfo=1/0/N:10,5,13,12,9,7,8,6,4,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:23O1NN2C3CC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s2;s2;s4;s4;s2s3;s6;s5;s1s3s6;s7;s9s12;s5;s5;s7;s8;s9;s10;s10;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-731.inp" -scrdir="/scratch/" chk=000064054.chk nprocshared=4 mem=7GB #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 000064054 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 0 0 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 R24 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 10 12 12 13 11 4 5 8 8 11 6 7 10 14 15 9 11 12 16 17 13 18 19 20 21 13 22 23 1.227 1.4044 1.4558 1.3749 1.294 1.3808 1.4103 1.4037 1.5148 1.095 1.0983 1.4007 1.4931 1.398 1.0855 1.1025 1.3921 1.0864 1.0952 1.0946 1.0945 1.3917 1.0864 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 8 2 2 6 2 2 2 10 10 14 4 4 9 4 4 12 2 2 3 6 6 13 5 5 5 19 19 20 1 1 3 7 7 13 9 9 12 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 5 8 8 11 6 7 7 10 14 15 14 15 15 9 11 11 12 16 16 3 17 17 13 18 18 19 20 21 20 21 21 3 6 6 13 22 22 12 23 23 120.0231 117.3712 122.6056 117.8484 118.3521 123.9339 117.714 111.489 113.0436 108.7635 111.3576 107.7325 104.0197 121.2815 119.0494 119.6691 121.0544 122.1213 116.8187 128.7274 112.9374 118.335 119.7607 121.4353 118.8039 111.1429 111.4514 110.3598 107.684 108.0343 108.0308 122.547 118.8018 118.6512 120.2872 119.8267 119.8858 119.9021 120.0606 120.0372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 4 4 4 8 8 8 4 4 5 5 11 11 8 8 2 2 7 7 2 2 6 6 2 2 2 14 14 14 15 15 15 4 4 11 11 4 4 9 9 4 4 16 16 6 6 18 18 7 7 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 7 6 7 10 14 15 10 14 15 3 17 3 17 2 17 1 6 9 11 9 11 12 16 12 16 19 20 21 19 20 21 19 20 21 13 18 13 18 1 3 1 3 13 22 13 22 12 23 12 23 9 23 9 23 179.9693 -0.0307 0.1043 -179.8956 -89.9955 36.3602 151.3556 89.8622 -143.7821 -28.7868 -0.1137 179.6821 -179.9749 -0.1791 -0.0424 -179.8287 -179.7949 0.1903 -179.9916 0.0382 0.0083 -179.9618 179.999 0.891 -0.001 -179.109 -57.6453 62.4798 -177.4842 175.0797 -64.7952 55.2408 61.618 -178.2568 -58.2209 -0.0113 179.9815 179.9587 -0.0485 179.7956 -0.1902 -0.1751 179.8391 -0.0034 -179.803 179.1501 -0.6496 0.0067 179.9531 -179.9862 -0.0399 0.0005 -179.9459 179.8 -0.1463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 129 138 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= 25056 LenC2= 4615 LenP2D= 16350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.20D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00399 0.00618 0.01158 0.01490 0.01678 0.01778 0.01966 0.02082 0.02100 0.02135 0.02155 0.02174 0.02196 0.02442 0.02653 0.04574 0.05264 0.05600 0.05621 0.05807 0.09680 0.13070 0.14550 0.15981 0.16000 0.16000 0.16015 0.16022 0.16131 0.16242 0.21711 0.22368 0.22578 0.22889 0.23687 0.24697 0.25003 0.25053 0.25541 0.30040 0.31664 0.33489 0.33972 0.34257 0.34313 0.34409 0.34564 0.35217 0.35255 0.35306 0.35499 0.36352 0.39850 0.41540 0.42538 0.44386 0.45755 0.46068 0.46870 0.48189 0.49157 0.67057 0.90663 RFO step: Lambda=-3.06100666D-07. 1 2 3 0.00159587 0.00000159 0.00000000 0.00000145 0.00000094 0.00000094 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.38869 2.67665 2.80783 2.63290 2.49257 2.70449 2.70467 2.68801 2.91579 2.08738 2.08720 2.67934 2.82702 2.65687 2.06623 2.07579 2.65437 2.06935 2.08586 2.08477 2.08780 2.68254 2.07025 2.06853 2.13055 2.06810 2.08373 2.07560 2.05343 2.13770 2.09202 1.97392 1.89792 1.86792 1.94041 1.91745 1.86146 2.08150 2.11177 2.08992 2.08830 2.11113 2.08375 2.22185 1.99615 2.06518 2.10935 2.04368 2.13015 1.93245 1.95000 1.91828 1.88458 1.88843 1.88835 2.11263 2.13503 2.03553 2.10967 2.08116 2.09236 2.08552 2.10238 2.09528 3.09807 -0.05322 -0.00024 3.13166 -1.37171 0.79280 2.79748 1.72621 -2.39246 -0.38778 0.00491 -3.13448 -3.09458 0.04921 0.00145 3.14076 3.13214 -0.01141 3.13104 -0.00998 -0.00111 3.14104 -3.12790 0.01156 0.00379 -3.13993 -1.05760 1.04373 3.14022 3.08453 -1.09733 0.99917 1.02813 3.12946 -1.05723 -0.00125 -3.14155 3.13978 -0.00052 -3.12772 0.01586 0.01444 -3.12517 -0.00416 3.13889 3.13953 -0.00061 0.00093 -3.14078 3.14117 -0.00055 0.00180 -3.13966 -3.14125 0.00047 0.00000 0.00010 -0.00011 0.00004 0.00001 -0.00009 0.00003 -0.00002 0.00003 0.00002 0.00003 -0.00007 0.00014 0.00008 0.00001 0.00000 0.00011 0.00002 0.00002 0.00005 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00009 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00005 -0.00001 -0.00005 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 0.00004 0.00000 0.00001 0.00004 0.00000 0.00001 -0.00002 0.00004 -0.00002 0.00004 0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00019 0.00006 -0.00031 -0.00017 -0.00013 -0.00010 0.00004 0.00003 -0.00018 -0.00019 0.00019 -0.00005 0.00035 -0.00003 0.00005 0.00010 0.00003 -0.00010 -0.00002 0.00001 -0.00003 0.00000 -0.00006 0.00002 -0.00016 -0.00001 0.00018 0.00020 0.00011 0.00011 -0.00022 -0.00009 0.00020 0.00043 0.00003 -0.00022 -0.00035 0.00020 -0.00017 -0.00004 0.00016 0.00012 -0.00028 -0.00003 -0.00008 0.00011 -0.00013 0.00045 -0.00032 -0.00012 0.00030 0.00001 -0.00003 -0.00004 -0.00013 0.00004 0.00007 -0.00010 -0.00009 0.00008 0.00001 0.00008 -0.00004 -0.00004 -0.00047 -0.00007 -0.00088 -0.00048 0.00019 0.00031 0.00022 0.00059 0.00072 0.00063 0.00021 0.00101 -0.00017 0.00062 0.00069 -0.00013 -0.00068 -0.00085 0.00035 0.00067 -0.00004 0.00028 -0.00036 -0.00042 0.00004 -0.00002 -0.00045 -0.00037 -0.00033 -0.00068 -0.00060 -0.00055 -0.00012 -0.00004 0.00000 0.00006 0.00007 -0.00026 -0.00025 0.00001 0.00019 0.00033 0.00051 -0.00007 -0.00013 -0.00001 -0.00007 -0.00008 -0.00017 -0.00009 -0.00018 0.00009 0.00017 0.00014 0.00023 0.00002 0.00016 -0.00023 0.00018 0.00004 -0.00009 0.00003 -0.00006 0.00026 0.00023 -0.00006 -0.00017 0.00026 0.00016 0.00001 -0.00006 0.00023 0.00008 0.00007 0.00008 0.00008 0.00002 0.00008 0.00001 -0.00006 -0.00004 0.00012 0.00022 -0.00005 -0.00013 0.00018 0.00015 0.00006 -0.00014 -0.00022 0.00019 -0.00004 -0.00009 0.00013 -0.00004 -0.00014 0.00003 0.00011 -0.00007 -0.00002 0.00008 0.00009 -0.00010 0.00001 0.00016 -0.00031 0.00012 0.00001 0.00002 0.00001 0.00027 -0.00006 -0.00022 0.00006 -0.00013 0.00007 -0.00010 -0.00001 0.00011 0.00008 -0.00005 -0.00036 -0.00049 0.00199 0.00185 0.00176 0.00243 0.00229 0.00220 0.00059 0.00139 0.00016 0.00096 0.00067 -0.00016 -0.00179 -0.00196 -0.00038 -0.00102 -0.00025 -0.00089 0.00028 0.00053 0.00014 0.00039 -0.00031 -0.00040 -0.00051 -0.00033 -0.00042 -0.00054 -0.00027 -0.00035 -0.00047 0.00009 -0.00019 0.00072 0.00044 0.00200 0.00218 0.00136 0.00154 0.00012 0.00002 -0.00012 -0.00022 0.00018 -0.00003 0.00047 0.00026 -0.00029 -0.00008 -0.00018 0.00002 -0.00017 0.00022 -0.00054 0.00001 -0.00009 -0.00018 0.00007 -0.00003 0.00008 0.00005 0.00013 -0.00022 0.00061 0.00014 0.00006 0.00004 0.00026 -0.00001 0.00005 0.00009 0.00005 0.00003 0.00002 0.00003 -0.00021 -0.00005 0.00030 0.00042 0.00006 -0.00002 -0.00004 0.00006 0.00026 0.00029 -0.00019 -0.00003 -0.00039 0.00011 -0.00004 -0.00007 0.00002 0.00016 -0.00018 -0.00010 -0.00010 0.00020 -0.00004 0.00035 -0.00031 0.00004 0.00000 0.00012 -0.00002 -0.00002 -0.00012 0.00031 0.00001 -0.00032 -0.00002 -0.00005 0.00008 -0.00003 -0.00005 0.00007 -0.00039 -0.00013 -0.00123 -0.00097 0.00217 0.00216 0.00198 0.00302 0.00301 0.00282 0.00080 0.00240 -0.00001 0.00159 0.00136 -0.00029 -0.00246 -0.00281 -0.00003 -0.00035 -0.00029 -0.00061 -0.00008 0.00011 0.00019 0.00037 -0.00077 -0.00077 -0.00084 -0.00101 -0.00102 -0.00109 -0.00038 -0.00039 -0.00046 0.00014 -0.00012 0.00046 0.00019 0.00201 0.00237 0.00169 0.00204 0.00006 -0.00010 -0.00013 -0.00029 0.00010 -0.00020 0.00038 0.00008 -0.00020 0.00010 -0.00004 0.00026 2.38852 2.67687 2.80729 2.63291 2.49247 2.70430 2.70474 2.68798 2.91587 2.08743 2.08733 2.67912 2.82763 2.65701 2.06629 2.07583 2.65463 2.06933 2.08591 2.08486 2.08785 2.68257 2.07027 2.06857 2.13034 2.06804 2.08403 2.07602 2.05349 2.13768 2.09198 1.97398 1.89818 1.86821 1.94022 1.91742 1.86107 2.08161 2.11173 2.08984 2.08832 2.11128 2.08358 2.22175 1.99605 2.06538 2.10931 2.04403 2.12984 1.93249 1.95000 1.91841 1.88456 1.88841 1.88823 2.11294 2.13504 2.03521 2.10964 2.08110 2.09244 2.08550 2.10233 2.09535 3.09768 -0.05335 -0.00147 3.13069 -1.36954 0.79496 2.79946 1.72923 -2.38945 -0.38495 0.00571 -3.13208 -3.09459 0.05080 0.00281 3.14047 3.12968 -0.01422 3.13101 -0.01033 -0.00140 3.14044 -3.12798 0.01167 0.00398 -3.13956 -1.05837 1.04295 3.13938 3.08352 -1.09835 0.99808 1.02775 3.12907 -1.05769 -0.00111 3.14151 3.14024 -0.00033 -3.12571 0.01822 0.01613 -3.12312 -0.00410 3.13879 3.13941 -0.00089 0.00103 -3.14099 3.14155 -0.00047 0.00160 -3.13957 -3.14129 0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000032 0.007560 0.001596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.548746e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 10 12 12 13 11 4 5 8 8 11 6 7 10 14 15 9 11 12 16 17 13 18 19 20 21 13 22 23 1.264 1.4164 1.4858 1.3933 1.319 1.4312 1.4312 1.4224 1.543 1.1046 1.1045 1.4178 1.496 1.406 1.0934 1.0985 1.4046 1.0951 1.1038 1.1032 1.1048 1.4195 1.0955 1.0946 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 8 2 2 6 2 2 2 10 10 14 4 4 9 4 4 12 2 2 3 6 6 13 5 5 5 19 19 20 1 1 3 7 7 13 9 9 12 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 5 8 8 11 6 7 7 10 14 15 14 15 15 9 11 11 12 16 16 3 17 17 13 18 18 19 20 21 20 21 21 3 6 6 13 22 22 12 23 23 122.0717 118.4932 119.3892 118.9232 117.6526 122.4811 119.8639 113.0974 108.7427 107.024 111.1775 109.862 106.6539 119.2612 120.9954 119.7434 119.651 120.9586 119.3903 127.3029 114.3708 118.3262 120.8567 117.0945 122.0487 110.7213 111.7268 109.9094 107.9787 108.199 108.1947 121.0446 122.3282 116.6271 120.8751 119.2414 119.8834 119.4916 120.4575 120.0509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 8 8 4 4 4 8 8 8 4 4 5 5 11 11 8 8 2 2 7 7 2 2 6 6 2 2 2 14 14 14 15 15 15 4 4 11 11 4 4 9 9 4 4 16 16 6 6 18 18 7 7 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 7 6 7 10 14 15 10 14 15 3 17 3 17 2 17 1 6 9 11 9 11 12 16 12 16 19 20 21 19 20 21 19 20 21 13 18 13 18 1 3 1 3 13 22 13 22 12 23 12 23 9 23 9 177.5061 -3.0495 -0.0135 179.4308 -78.5935 45.4239 160.2838 98.9047 -137.0779 -22.2181 0.2814 -179.5925 -177.3064 2.8197 0.0831 179.9526 179.4587 -0.6537 179.3956 -0.5719 -0.0638 179.9686 -179.2153 0.6626 0.2171 -179.905 -60.5963 59.8011 179.9214 176.7304 -62.8722 57.2481 58.9075 179.3049 -60.5748 -0.0719 180.0022 179.8961 -0.0298 -179.2054 0.9085 0.8272 -179.0589 -0.2381 179.8452 179.882 -0.0347 0.0536 -179.9537 179.9757 -0.0316 0.1032 -179.8895 -179.9806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:10,5,13,12,9,7,8,6,4,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:23O1NN2C3CC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s2;s2;s4;s4;s2s3;s6;s5;s1s3s6;s7;s9s12;s5;s5;s7;s8;s9;s10;s10;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.029809 0.000000 2.288124 2.406409 0.000000 3.604912 1.404422 2.840078 0.000000 5.484496 1.455773 3.716611 2.477422 0.000000 2.345295 2.417149 2.472502 1.410320 3.756633 0.000000 4.752536 2.478668 4.243339 1.403705 2.917987 2.408468 0.000000 3.426997 1.374871 1.294012 2.374478 2.483258 2.706345 3.693788 0.000000 2.781237 3.712850 3.743445 2.449987 4.926790 1.400702 2.790803 4.106167 0.000000 6.202053 2.455489 4.468043 3.290495 1.514776 4.512722 3.538630 3.300162 5.600921 0.000000 1.227050 2.803122 1.380850 2.502670 4.257503 1.493114 3.776998 2.291418 2.502361 5.014137 0.000000 4.979880 3.747638 5.086290 2.439160 4.315871 2.781227 1.398027 4.810274 2.409699 4.845243 4.274329 0.000000 4.172232 4.227277 4.888073 2.824027 5.147784 2.415746 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72261 -14.07876 -13.99417 -9.99125 -9.98582 -9.97276 -9.96720 -9.92559 -9.92425 -9.92329 -9.91489 -9.91426 -9.91196 -0.96395 -0.93939 -0.85298 -0.80359 -0.73426 -0.70657 -0.70325 -0.62652 -0.61069 -0.59822 -0.55012 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13245 0.85923 0.97214 0.84362 1.14306 1.27035 0.98702 0.27370 0.37987 0.34942 1.15911 0.83104 0.82443 0.69813 0.98087 0.99170 1.14301 0.06441 0.04012 0.40614 1.15969 0.83030 0.88938 0.70955 0.93617 1.15218 0.88083 -0.16548 0.26762 0.28075 1.17430 0.81387 0.76258 0.29216 0.85497 0.93963 0.81482 -0.11231 -0.14030 0.19807 1.17423 0.81428 0.73426 0.63142 0.81191 0.93023 0.92901 0.09652 0.16531 0.11204 1.17428 0.81382 0.75203 0.46807 0.92143 0.91660 0.80120 -0.06435 -0.03041 0.22851 1.17429 0.81406 0.74940 0.50891 0.94374 0.91179 0.79602 0.12602 0.06108 0.25904 1.17440 0.81423 0.78147 0.41091 0.97896 0.84112 0.76921 0.13399 0.17700 0.19321 1.17437 0.81398 0.75688 0.55417 0.94898 0.93990 0.73526 0.14964 0.05282 0.20452 1.17419 0.81436 0.72712 0.66876 0.92275 0.93537 0.87756 0.20124 0.22337 0.12117 1.17440 0.81392 0.79013 0.26170 0.87828 0.91198 0.75813 0.06355 0.21612 0.18244 1.17439 0.81407 0.75743 0.52419 0.91935 0.95169 0.74924 -0.02105 0.14185 0.23030 1.17436 0.81411 0.75492 0.52234 0.94030 0.93119 0.76194 0.11054 -0.01153 0.23781 0.51698 0.24320 0.51638 0.24636 0.52100 0.24299 0.51429 0.25818 0.51194 0.20282 0.51281 0.24997 0.51336 0.24463 0.51258 0.25907 0.51937 0.24309 0.51948 0.23913 4.9670 6.6038 0.6498 8.2888 -64.0869 -86.7097 -77.4043 -8.0610 1.3258 -0.6538 11.9800 -10.6427 -1.3373 -8.0610 1.3258 -0.6538 4.5999 63.2539 2.4877 10.8934 18.8428 3.7336 -2.1896 -9.3677 5.2685 3.1358 -1468.9201 -1316.1063 -151.5883 -60.2038 25.7002 -75.8418 0.9190 7.8033 3.5411 -475.1829 -300.5991 -238.5466 -5.3490 2.3685 5.8435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:10,5,13,12,9,7,8,6,4,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:23O1NN2C3CC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s2;s2;s4;s4;s2s3;s6;s5;s1s3s6;s7;s9s12;s5;s5;s7;s8;s9;s10;s10;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.123112 0.000000 2.347734 2.430725 0.000000 3.705278 1.416420 2.875007 0.000000 5.603353 1.485838 3.745304 2.539474 0.000000 2.420391 2.436483 2.491046 1.431249 3.823176 0.000000 4.888516 2.488674 4.297416 1.422431 2.970557 2.469668 0.000000 3.522745 1.393268 1.319010 2.414608 2.486109 2.745683 3.737847 0.000000 2.880042 3.734343 3.791055 2.458163 4.996341 1.417846 2.832571 4.163417 0.000000 6.342624 2.527297 4.592393 3.296229 1.542971 4.546121 3.458225 3.423649 5.597827 0.000000 1.264040 2.859176 1.431153 2.547885 4.340460 1.495995 3.846761 2.369369 2.520497 5.124338 0.000000 5.107720 3.758546 5.139218 2.445152 4.376029 2.830730 1.405956 4.858085 2.439527 4.759041 4.326642 0.000000 4.284013 4.253673 4.945820 2.838179 5.227013 2.454829 2.457677 5.038543 1.404632 5.695318 3.817152 1.419539 0.000000 6.116410 2.117209 4.463547 2.737758 1.104596 4.113210 2.730938 3.286440 5.106367 2.198254 4.866248 4.079597 5.103603 0.000000 5.968718 2.094891 3.847599 3.391569 1.104498 4.518186 3.998790 2.535750 5.797137 2.181445 4.739116 5.396193 6.168314 1.771818 0.000000 5.858707 2.757595 4.950348 2.195217 2.646323 3.467595 1.093403 4.138563 3.925811 2.979495 4.739249 2.163585 3.442059 2.156340 3.693833 0.000000 4.420695 2.100207 2.078790 3.376931 2.593030 3.842891 4.585738 1.098463 5.260666 3.465060 3.367411 5.809130 6.098535 3.488520 2.187068 4.791619 0.000000 2.519519 4.585402 4.095143 3.433417 5.939216 2.150287 3.927022 4.756067 1.095052 6.550718 2.678458 3.447996 2.191925 6.116030 6.663549 5.020387 5.843741 0.000000 6.189341 2.807237 4.362353 3.706623 2.191874 4.732791 4.157812 3.292273 5.866092 1.103790 5.040981 5.410117 6.159495 3.113007 2.523431 3.886832 3.190259 6.711995 0.000000 6.307246 2.816304 4.902632 3.094932 2.204110 4.319441 2.929740 3.895919 5.150051 1.103213 5.138436 4.063527 5.056060 2.583206 3.109918 2.451747 4.197759 6.134209 1.785262 0.000000 7.413041 3.470869 5.578680 4.267308 2.182290 5.582323 4.240137 4.343945 6.602307 1.104815 6.181163 5.519706 6.586476 2.521216 2.522384 3.534771 4.207664 7.587322 1.789051 1.788535 0.000000 6.182262 4.647147 6.207417 3.435155 5.020227 3.926257 2.163724 5.840967 3.432009 5.264585 5.422162 1.095527 2.182873 4.564448 6.065101 2.477708 6.737188 4.359258 6.019120 4.470319 5.873501 0.000000 4.950328 5.348272 5.920832 3.932774 6.297280 3.447763 3.445617 6.103879 2.174843 6.710457 4.694306 2.183926 1.094621 6.121449 7.250844 4.338718 7.173939 2.540620 7.180529 5.999836 7.572823 2.513525 0.000000 1.0464911 0.8286814 0.4839063 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= 148 148 148 148 148 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 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= 25056 LenC2= 4611 LenP2D= 16273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.64D-04 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -570.761925977264 -570.146012819368 0.615913157896 -570.729419826588 -0.583407007220 -570.978186879207 -0.248767052619 -571.021860979953 -0.043674100746 -571.038797004270 -0.016936024317 -571.040500527302 -0.001703523032 -571.040990737509 -0.000490210207 -571.041036291579 -0.000045554070 -571.041038641327 -0.000002349748 -571.041182252473 -0.000143611146 -571.041182338485 -0.000000086012 -571.041182466674 -0.000000128189 -571.041182542253 -0.000000075579 -571.041182574037 -0.000000031784 -571.041182575342 -0.000000001305 -571.041182575390 -0.000000000048 -571.041182575400 -0.000000000010 -571.041182575397 0.000000000003 -571.041182575 19 5.691034913639e+02 -2.849836549489e+03 9.496035470456e+02 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= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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. 1.95416916e+00 2.59813217e+00 2.55650425e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.046316894 -0.038542992 -0.006966745 -0.015804433 0.010015174 0.006956117 0.006703883 -0.020833534 -0.000600471 -0.007358619 0.008757950 -0.001177338 0.018621190 -0.008327739 0.005002636 0.005094030 -0.016690013 -0.000193245 0.009364724 0.015335391 0.000756319 0.041927129 -0.001191761 0.005160229 -0.006059392 0.003722651 -0.000568247 0.003443237 0.006511907 -0.009041628 -0.001324352 0.033538230 0.001039839 0.008790917 0.006270091 0.001440447 -0.015293735 0.001138446 -0.001627112 -0.007952811 0.003148423 0.001824379 0.001036885 -0.006309870 0.003654915 0.006689575 0.001588592 0.000874324 -0.001174197 -0.000359755 0.000446549 0.000255860 -0.009024331 -0.000295527 0.001100098 -0.004783645 -0.002679377 -0.003221272 0.003890895 -0.004079744 0.006004842 0.003433446 0.000276282 0.001111840 0.005993854 0.000388664 -0.005638503 0.002718590 -0.000591266 0.046316894 0.011841826 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -571.053205002402 -571.053234057521 -0.000029055119 -571.053232463178 0.000001594343 -571.053234531457 -0.000002068279 -571.053234636463 -0.000000105006 -571.053234672819 -0.000000036356 -571.053234674562 -0.000000001743 -571.053234674695 -0.000000000133 -571.053234674715 -0.000000000020 -571.053234674716 -0.000000000001 -571.053234675 10 5.682876485844e+02 -2.827792808823e+03 9.391012152663e+02 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= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.729508 -14.080155 -13.997528 -9.993690 -9.992456 -9.980093 -9.972908 -9.932165 -9.931699 -9.931675 -9.922215 -9.920946 -9.918164 -0.945930 -0.924664 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1.044971 1.051082 1.072620 1.086776 1.105297 1.140123 1.174527 1.181002 1.238842 1.282366 1.292086 1.401631 1.462120 1.510760 1.713001 22.275156 22.441824 22.481466 22.510281 22.559352 22.579244 22.597987 22.656913 22.682206 22.762549 31.492893 31.525259 41.570456 29.117330 22.044991 22.045028 15.956197 15.955985 15.954930 15.958806 15.954363 15.955115 15.953206 15.955461 15.954337 15.956941 2.096446 2.311227 2.066890 1.554573 1.550787 1.670362 1.645758 1.657635 1.480493 1.645816 1.531997 1.476745 1.358500 1.411121 1.112595 1.290245 1.274918 1.433607 1.448417 1.250721 1.220874 1.129637 2.027529 1.246505 1.363145 1.163452 1.460127 1.657104 1.352862 1.294935 2.088751 1.825119 2.282244 1.714293 1.580542 1.728363 1.860376 1.487212 1.372602 1.129369 1.336408 1.467379 1.955729 1.431539 1.298520 1.197098 0.982365 1.288303 1.774863 1.286034 1.278967 1.539567 1.414298 1.452735 1.355864 1.350612 1.530838 1.605609 1.554940 1.566238 1.374095 1.537071 1.799995 1.459983 1.735025 1.548517 2.036877 1.627386 1.875461 1.419669 1.661693 2.122167 1.961836 2.128743 1.797015 1.896737 2.090902 1.577134 2.143893 2.299738 1.985348 2.304610 1.838223 2.750084 1.770373 2.331637 2.640593 1.952773 3.417937 2.272064 2.251403 2.268937 2.107337 2.292271 2.793552 2.043577 2.457226 2.594570 2.880938 2.599784 2.693589 2.853378 2.883135 2.832606 2.822517 2.843401 2.688687 2.979091 2.790017 2.806720 2.521954 2.698526 2.795460 2.694413 2.645978 2.833381 2.713637 2.869857 2.787770 2.843348 3.942736 2.980372 3.913252 5.170825 57.409624 57.399401 57.408347 57.408478 57.402204 57.398018 57.384900 57.396465 57.399901 57.383104 80.072852 80.069593 105.843758 5.682876485844D+02 PT888.900S 2017-05-29T10:16:40.000+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 O N N C C C C C C C C C C H H H H H H H H H H -0.210860 -0.138946 0.058984 0.402211 -0.399216 0.018820 -0.344340 -0.274503 -0.330529 -0.665885 -0.050667 -0.241463 -0.235963 0.239821 0.237258 0.236003 0.227530 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0.93638 0.94040 0.95928 0.97489 0.98998 1.03563 1.04497 1.05108 1.07262 1.08678 1.10530 1.14012 1.17453 1.18100 1.23884 1.28237 1.29209 1.40163 1.46212 1.51076 1.71300 22.27516 22.44182 22.48147 22.51028 22.55935 22.57924 22.59799 22.65691 22.68221 22.76255 31.49289 31.52526 41.57046 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72951 -14.08015 -13.99753 -9.99369 -9.99246 -9.98009 -9.97291 -9.93216 -9.93170 -9.93167 -9.92222 -9.92095 -9.91816 -0.94593 -0.92466 -0.83536 -0.79733 -0.72716 -0.70416 -0.70012 -0.61791 -0.60994 -0.59696 -0.54784 -0.51728 -0.48930 -0.48267 -0.43791 -0.43173 -0.42538 -0.41412 -0.41223 -0.39635 -0.37834 -0.36454 -0.34895 -0.34555 -0.34387 -0.33554 -0.32313 -0.31945 -0.26596 -0.24378 -0.22196 -0.20919 -0.19243 -0.08904 -0.06815 -0.03706 0.02288 0.05416 0.06860 0.07630 0.08567 0.09938 0.11220 0.11545 0.12189 0.12425 0.13547 0.14640 0.16133 0.16543 0.17588 0.19382 0.20091 0.20677 0.21597 0.22286 0.22851 0.24457 0.25684 0.26223 0.26672 0.27674 0.28308 0.29549 0.30576 0.31517 0.32797 0.33832 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13254 0.85915 0.97634 0.86041 1.13230 1.24246 0.99190 0.29473 0.37840 0.36057 1.15918 0.83102 0.82416 0.72163 0.96861 0.98207 1.13537 0.07845 0.05913 0.40983 1.15979 0.83026 0.89108 0.74284 0.91495 1.14179 0.86496 -0.12962 0.28267 0.28798 1.17437 0.81389 0.76198 0.33884 0.84240 0.92905 0.80706 -0.11226 -0.15088 0.19605 1.17432 0.81428 0.73526 0.64229 0.79011 0.92489 0.91982 0.09479 0.14828 0.11714 1.17432 0.81387 0.75073 0.48083 0.91141 0.90786 0.79998 -0.07873 -0.05326 0.23434 1.17432 0.81409 0.74908 0.52315 0.93962 0.90052 0.79498 0.11479 0.06641 0.26332 1.17446 0.81425 0.78389 0.41828 0.96817 0.82788 0.76633 0.12767 0.17028 0.20236 1.17440 0.81399 0.75682 0.56925 0.94056 0.93539 0.72900 0.14722 0.05042 0.20907 1.17423 0.81439 0.72553 0.68481 0.91987 0.92573 0.86829 0.20445 0.21616 0.12572 1.17451 0.81397 0.78689 0.30565 0.85624 0.89623 0.74304 0.06955 0.20246 0.18848 1.17443 0.81410 0.75714 0.54278 0.91022 0.94556 0.74209 -0.02893 0.13978 0.23302 1.17439 0.81415 0.75377 0.53906 0.92963 0.92085 0.76099 0.10570 0.00475 0.24116 0.51418 0.25521 0.51385 0.26132 0.51665 0.24426 0.51380 0.25731 0.50807 0.21142 0.50875 0.25575 0.51008 0.24784 0.50807 0.26470 0.51527 0.25214 0.51471 0.24787 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 O N N C C C C C C C C C C H H H H H H H H H H -0.228801 -0.169461 0.013298 0.399504 -0.361185 0.058658 -0.340276 -0.253560 -0.326103 -0.659183 -0.037023 -0.230190 -0.244453 0.230613 0.224834 0.239091 0.228890 0.280511 0.235502 0.242079 0.227236 0.232597 0.237422 0.00000 2.01716828e+00 2.69402906e+00 2.13520312e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1271 6.8475 0.5427 8.5715 -64.0113 -87.5608 -77.9039 -8.6614 1.3538 -0.7037 12.4807 -11.0688 -1.4119 -8.6614 1.3538 -0.7037 9.5971 70.8270 1.0433 13.4645 20.0876 2.7793 -1.3224 -8.5191 3.4742 2.6533 -1485.6409 -1380.8106 -157.7529 -78.4999 18.9181 -96.6177 15.7132 -0.2704 19.3587 -487.5301 -304.2926 -249.4583 -4.8938 1.3558 1.4024 0 -571.0532347 5.639E-9 6.984E-5 9.2791206,-8.2293936,-1.049727,-6.4395659,1.0065014,-0.5231524 C01 [X(C10H10N2O1)] 2.0171683 2.6940291 0.2135203 @ -0.000009896 0.000017052 -0.000036132 0.000175692 0.000063367 0.000032065 -0.000095353 0.000135800 0.000077356 -0.000109513 0.000102703 0.000013142 -0.000127544 -0.000142749 -0.000007012 -0.000067353 0.000136584 0.000006576 0.000101670 -0.000054865 0.000014432 0.000054799 -0.000083467 -0.000138112 0.000101429 -0.000146245 0.000024777 0.000021714 0.000025874 -0.000002174 0.000061241 -0.000262497 -0.000021306 -0.000082401 -0.000008265 -0.000027964 -0.000020862 0.000120005 0.000004642 0.000017023 0.000023572 0.000013823 0.000026243 0.000005929 0.000030210 0.000004477 0.000013522 -0.000021265 -0.000003025 0.000011925 0.000055621 -0.000017470 -0.000003795 -0.000011868 0.000005337 -0.000009984 -0.000009055 -0.000041034 0.000031649 -0.000004123 0.000010239 0.000017060 0.000006586 0.000009905 0.000017485 0.000003242 -0.000015318 -0.000010657 -0.000003462 164.11979999999994 AuxInfo=1/0/N:10,5,13,12,9,7,8,6,4,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:23O1NN2C3CC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s2;s2;s4;s4;s2s3;s6;s5;s1s3s6;s7;s9s12;s5;s5;s7;s8;s9;s10;s10;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000064054 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:10,5,13,12,9,7,8,6,4,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:23O1NN2C3CC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s2;s2;s4;s4;s2s3;s6;s5;s1s3s6;s7;s9s12;s5;s5;s7;s8;s9;s10;s10;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8455.inp" -scrdir="/scratch/" chk=000064054-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 000064054 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000269 0.000086 0.011665 0.003115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.506064e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.3506689880 150 352 150 46 46 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 0 164.11979999999994 AuxInfo=1/0/N:10,5,13,12,9,7,8,6,4,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:23O1NN2C3CC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s2;s2;s4;s4;s2s3;s6;s5;s1s3s6;s7;s9s12;s5;s5;s7;s8;s9;s10;s10;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.123112 0.000000 2.347734 2.430724 0.000000 3.705279 1.416420 2.875007 0.000000 5.603353 1.485838 3.745304 2.539475 0.000000 2.420391 2.436484 2.491046 1.431249 3.823177 0.000000 4.888516 2.488674 4.297417 1.422431 2.970558 2.469667 0.000000 3.522745 1.393269 1.319009 2.414609 2.486109 2.745684 3.737847 0.000000 2.880041 3.734343 3.791055 2.458163 4.996342 1.417846 2.832572 4.163418 0.000000 6.342624 2.527297 4.592392 3.296229 1.542971 4.546122 3.458225 3.423649 5.597828 0.000000 1.264040 2.859177 1.431153 2.547886 4.340461 1.495996 3.846762 2.369370 2.520497 5.124339 0.000000 5.107720 3.758546 5.139218 2.445152 4.376029 2.830729 1.405956 4.858086 2.439528 4.759040 4.326643 0.000000 4.284013 4.253673 4.945820 2.838179 5.227014 2.454829 2.457677 5.038543 1.404632 5.695319 3.817152 1.419540 0.000000 6.116410 2.117209 4.463547 2.737758 1.104595 4.113210 2.730939 3.286440 5.106368 2.198253 4.866248 4.079597 5.103604 0.000000 5.968717 2.094891 3.847599 3.391568 1.104498 4.518186 3.998790 2.535749 5.797137 2.181445 4.739116 5.396193 6.168314 1.771818 0.000000 5.858707 2.757595 4.950348 2.195217 2.646324 3.467595 1.093403 4.138564 3.925812 2.979495 4.739250 2.163585 3.442060 2.156340 3.693832 0.000000 4.420695 2.100208 2.078790 3.376932 2.593031 3.842892 4.585739 1.098463 5.260667 3.465060 3.367412 5.809131 6.098535 3.488519 2.187068 4.791619 0.000000 2.519520 4.585402 4.095144 3.433418 5.939217 2.150287 3.927022 4.756068 1.095052 6.550719 2.678459 3.447997 2.191924 6.116030 6.663549 5.020387 5.843743 0.000000 6.189340 2.807237 4.362353 3.706623 2.191874 4.732792 4.157812 3.292273 5.866093 1.103789 5.040981 5.410117 6.159495 3.113007 2.523431 3.886832 3.190260 6.711995 0.000000 6.307246 2.816304 4.902632 3.094931 2.204111 4.319441 2.929740 3.895919 5.150051 1.103213 5.138437 4.063527 5.056059 2.583206 3.109919 2.451746 4.197760 6.134209 1.785262 0.000000 7.413041 3.470869 5.578680 4.267308 2.182291 5.582323 4.240137 4.343945 6.602308 1.104815 6.181163 5.519706 6.586476 2.521216 2.522384 3.534771 4.207665 7.587322 1.789051 1.788535 0.000000 6.182262 4.647147 6.207417 3.435155 5.020227 3.926256 2.163724 5.840968 3.432010 5.264585 5.422162 1.095527 2.182873 4.564448 6.065101 2.477708 6.737189 4.359257 6.019119 4.470318 5.873500 0.000000 4.950328 5.348272 5.920832 3.932774 6.297281 3.447763 3.445617 6.103880 2.174844 6.710458 4.694306 2.183927 1.094621 6.121450 7.250844 4.338719 7.173940 2.540620 7.180529 5.999836 7.572823 2.513526 0.000000 C10H10N2O 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 0 164.11979999999994 AuxInfo=1/0/N:10,5,13,12,9,7,8,6,4,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:23O1NN2C3CC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s2;s2;s4;s4;s2s3;s6;s5;s1s3s6;s7;s9s12;s5;s5;s7;s8;s9;s10;s10;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0464910 0.8286813 0.4839063 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= 25056 LenC2= 4611 LenP2D= 16273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.64D-04 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -570.785804981367 -570.106021857674 0.679783123693 -570.709139481309 -0.603117623635 -570.995974114954 -0.286834633645 -571.029626762309 -0.033652647355 -571.050171414726 -0.020544652417 -571.052220405614 -0.002048990889 -571.052975350295 -0.000754944681 -571.053064903652 -0.000089553357 -571.053071817153 -0.000006913501 -571.053216424109 -0.000144606955 -571.053215934231 0.000000489878 -571.053216758397 -0.000000824167 -571.053216780767 -0.000000022370 -571.053216797465 -0.000000016698 -571.053216800224 -0.000000002760 -571.053216800339 -0.000000000115 -571.053216800361 -0.000000000023 -571.053216800361 0.000000000000 -571.053216800 19 5.682876897033e+02 -2.827792705517e+03 9.391011300258e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 939523712 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= 6.64D-15 1.39D-09 XBig12= 3.92D+02 1.13D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.64D-15 1.39D-09 XBig12= 1.83D+02 1.74D+00. 69 vectors produced by pass 2 Test12= 6.64D-15 1.39D-09 XBig12= 7.06D-01 7.81D-02. 69 vectors produced by pass 3 Test12= 6.64D-15 1.39D-09 XBig12= 4.32D-04 2.22D-03. 49 vectors produced by pass 4 Test12= 6.64D-15 1.39D-09 XBig12= 8.05D-08 2.84D-05. 10 vectors produced by pass 5 Test12= 6.64D-15 1.39D-09 XBig12= 8.09D-12 2.70D-07. 2 vectors produced by pass 6 Test12= 6.64D-15 1.39D-09 XBig12= 1.21D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 337 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.480 -0.993 150.407 8.294 -1.700 60.597 334.803 -38.713 325.109 33.542 -11.600 94.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT976.200S 2017-05-29T10:21:49.000+02:00 -18.72950 -14.08015 -13.99753 -9.99369 -9.99246 -9.98009 -9.97291 -9.93217 -9.93170 -9.93168 -9.92222 -9.92095 -9.91816 -0.94593 -0.92466 -0.83536 -0.79733 -0.72716 -0.70416 -0.70012 -0.61791 -0.60994 -0.59696 -0.54784 -0.51728 -0.48930 -0.48267 -0.43791 -0.43173 -0.42538 -0.41412 -0.41223 -0.39635 -0.37834 -0.36455 -0.34895 -0.34556 -0.34387 -0.33554 -0.32313 -0.31945 -0.26595 -0.24378 -0.22196 -0.20919 -0.19243 -0.08904 -0.06815 -0.03706 0.02288 0.05415 0.06860 0.07629 0.08567 0.09938 0.11219 0.11545 0.12189 0.12424 0.13547 0.14640 0.16132 0.16543 0.17587 0.19381 0.20090 0.20675 0.21596 0.22286 0.22849 0.24458 0.25681 0.26219 0.26670 0.27673 0.28307 0.29544 0.30574 0.31516 0.32796 0.33829 0.34375 0.34606 0.35481 0.36618 0.36778 0.38221 0.39452 0.40165 0.40386 0.41273 0.41840 0.43712 0.44576 0.47023 0.50823 0.51222 0.52709 0.54600 0.55087 0.59090 0.60766 0.62098 0.62674 0.65353 0.65954 0.68776 0.70043 0.73898 0.76097 0.80546 0.81363 0.85784 0.86085 0.86331 0.90738 0.93638 0.94039 0.95928 0.97489 0.98997 1.03563 1.04499 1.05108 1.07260 1.08674 1.10530 1.14010 1.17450 1.18099 1.23881 1.28236 1.29208 1.40165 1.46212 1.51074 1.71295 22.27515 22.44183 22.48147 22.51028 22.55934 22.57924 22.59799 22.65691 22.68220 22.76255 31.49290 31.52526 41.57047 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 O N N C C C C C C C C C C H H H H H H H H H H -0.228789 -0.169361 0.013347 0.399480 -0.361115 0.058719 -0.340336 -0.253635 -0.326061 -0.659233 -0.037088 -0.230223 -0.244429 0.230594 0.224830 0.239050 0.228876 0.280521 0.235506 0.242078 0.227241 0.232611 0.237419 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.228789 -0.169361 0.013347 0.399480 0.094309 0.058719 -0.101286 -0.024759 -0.045540 0.045592 -0.037088 0.002388 -0.007011 0.00000 -2.41526635e+00 2.33623608e+00 -2.84807062e-01 1.55480004e+02 -9.93188693e-01 1.50407405e+02 8.29414038e+00 -1.70037039e+00 6.05970805e+01 -16.3184 -8.3834 -3.9479 -0.0008 0.0004 0.0005 64.7529 79.9684 109.2352 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 64.7414 79.7147 109.2283 165.2556 200.1145 235.2638 285.6925 349.2133 375.3051 413.0862 461.9579 481.6324 487.5045 522.2086 564.7754 585.0007 674.6458 686.1892 755.2432 769.6355 777.6733 793.4897 794.5184 873.9128 916.4708 948.8369 970.0962 986.6385 1004.9870 1038.5652 1047.7346 1086.6876 1113.8733 1133.2624 1176.4029 1204.4863 1221.3091 1258.6749 1280.0077 1344.8849 1368.9953 1391.1367 1393.7989 1399.5113 1455.2055 1460.3961 1468.9402 1482.2390 1496.4870 1538.5569 1584.7397 1591.5497 1620.9274 2994.5050 3014.2311 3064.8191 3093.5944 3101.8128 3107.1729 3136.3120 3150.8644 3163.7944 3173.9475 5.3543 2.7872 3.9779 4.6925 1.1299 3.5341 4.5971 2.9416 4.6074 3.2177 4.1873 4.1008 7.5161 4.7764 3.7250 5.2130 5.4876 3.9700 5.2797 1.5144 2.7775 3.6117 1.5157 1.5092 1.4669 2.4533 1.3696 5.7886 1.3367 2.3644 3.2167 1.9835 1.8075 1.9246 1.1164 3.1019 2.2320 2.1234 1.3376 1.2895 2.0734 2.8733 1.2610 1.8563 2.6290 2.8394 1.0906 1.0514 1.1073 5.6707 9.5240 8.3182 6.9451 1.0359 1.0608 1.1029 1.0995 1.1009 1.0922 1.0861 1.0896 1.0945 1.1001 0.0132 0.0104 0.0280 0.0755 0.0267 0.1153 0.2211 0.2114 0.3824 0.3235 0.5265 0.5605 1.0524 0.7674 0.7000 1.0511 1.4716 1.1014 1.7743 0.5285 0.9897 1.3398 0.5637 0.6791 0.7259 1.3013 0.7594 3.3200 0.7954 1.5026 2.0805 1.3801 1.3213 1.4563 0.9103 2.6515 1.9615 1.9820 1.2912 1.3742 2.2895 3.2762 1.4433 2.1422 3.2802 3.5679 1.3865 1.3610 1.4611 7.9089 14.0925 12.4142 10.7512 5.4727 5.6788 6.1036 6.1996 6.2409 6.2125 6.2942 6.3736 6.4548 6.5293 0.5478 0.7938 1.0335 0.2144 0.1413 0.8150 3.5310 1.5481 3.0936 3.4646 2.4261 4.2546 0.6724 0.6069 2.8095 0.8016 1.0956 20.7400 3.0854 86.3738 2.0309 0.0235 5.4350 0.3371 9.4721 6.5441 1.4051 26.8976 0.5975 1.2252 11.2864 8.2342 21.3492 39.1524 4.1517 12.6596 59.2426 16.8228 11.2979 21.2269 55.7253 6.4101 17.4746 36.1100 35.0420 113.6060 2.8428 1.5045 16.3531 260.8306 29.3713 253.7621 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