Gaussian 09 GINC-KIMIK2075 CBGUSER 000182612 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 153.03216099999997 0 1 AuxInfo=1/0/N:9,10,6,7,8,5,2,3,4,1/E:(1,2)(7,8)/CRV:9.1,10.4/rA:24P4OOO1NCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s1s5s6;s7;s7;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11988.inp" -scrdir="/scratch/" chk=000182612.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 3 5 5 5 6 6 6 6 7 7 7 8 9 9 9 10 10 10 2 3 4 8 23 24 8 21 22 7 8 11 12 9 10 13 14 15 16 17 18 19 20 1.6632 1.6684 1.4815 1.8687 0.9917 0.9886 1.4782 1.0165 1.018 1.5461 1.5321 1.1093 1.1148 1.5331 1.5339 1.1215 1.1283 1.0956 1.0963 1.0954 1.0958 1.0956 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 8 8 21 7 7 7 8 8 11 6 6 6 9 9 10 1 1 1 5 5 6 7 7 7 15 15 16 7 7 7 18 18 19 1 1 1 1 1 1 2 3 5 5 5 6 6 6 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 3 4 8 4 8 8 23 24 21 22 22 8 11 12 11 12 12 9 10 13 10 13 13 5 6 14 6 14 14 15 16 17 16 17 17 18 19 20 19 20 20 102.5794 113.1487 104.3775 112.3268 99.9983 122.0181 116.3125 116.7447 113.1104 112.3872 109.0519 113.2914 110.1728 108.8726 112.0459 107.8827 104.0933 111.0033 109.4853 109.6979 110.6176 107.9909 107.981 107.8702 109.5228 110.4134 111.1361 108.2309 109.6455 111.8405 111.4316 111.2258 107.3444 107.4092 107.3533 111.0875 111.8645 111.6223 107.1463 107.2955 107.5803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 8 2 4 8 2 2 2 3 3 3 4 4 4 21 21 21 22 22 22 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 6 6 6 10 10 10 13 13 13 6 6 6 9 9 9 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 23 23 23 24 24 24 5 6 14 5 6 14 5 6 14 1 6 14 1 6 14 9 10 13 9 10 13 9 10 13 1 5 14 1 5 14 1 5 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 101.4808 -19.7656 -154.5829 -92.5021 29.3058 160.1796 -167.1142 71.802 -49.0329 -61.242 177.6742 56.8393 63.1738 -57.91 -178.7449 -63.1232 56.949 177.4021 60.9061 -179.0217 -58.5686 -69.1379 168.4536 50.128 164.4551 42.0467 -76.279 50.8929 -71.5155 170.1588 -78.9787 161.9344 42.3209 46.4296 -72.6573 167.7292 160.4279 41.341 -78.2725 -61.5155 58.64 178.3885 60.2336 -179.611 -59.8625 178.2003 -61.6443 58.1042 179.7471 60.0639 -60.5431 57.1087 -62.5744 176.8186 -60.8641 179.4527 58.8457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 144 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 24 24 24 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= 4278 NPrTT= 20754 LenC2= 4085 LenP2D= 13731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.70D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00317 0.00329 0.00406 0.00545 0.00693 0.01966 0.02464 0.02570 0.03354 0.03591 0.03745 0.04453 0.04738 0.04904 0.05286 0.05456 0.05528 0.05566 0.05722 0.05810 0.06259 0.08985 0.09451 0.10740 0.12798 0.13082 0.14249 0.15236 0.16003 0.16006 0.16016 0.16032 0.16078 0.16115 0.16304 0.16373 0.16672 0.17100 0.17403 0.19591 0.21957 0.22140 0.26810 0.28360 0.29191 0.30283 0.31046 0.31637 0.32079 0.32350 0.32701 0.34094 0.34157 0.34204 0.34251 0.34402 0.34773 0.37470 0.40009 0.41751 0.44823 0.45899 0.49204 0.49853 0.76733 RFO step: Lambda=-1.06061203D-06. 1 2 0.00091208 0.00000076 0.00000098 0.00000072 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 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 3.31379 3.30854 3.02602 3.71555 1.87422 1.87127 2.71421 1.93420 1.93371 2.93321 2.91308 2.09726 2.09402 2.92399 2.92462 2.09735 2.08371 2.09322 2.08700 2.08959 2.08864 2.09282 2.09006 1.81676 1.96962 1.77542 1.96343 1.70909 2.18219 1.98739 1.99927 2.01783 2.02059 1.97810 2.03969 1.89999 1.90019 1.89632 1.85019 1.87037 1.95794 1.90245 1.89688 1.93598 1.89233 1.87607 1.96483 1.89577 1.76638 1.95344 1.92836 1.94708 1.93314 1.95201 1.92629 1.89672 1.87968 1.87352 1.93439 1.93388 1.94404 1.88075 1.88305 1.88543 1.78600 -0.34799 -2.72782 -1.61628 0.52180 2.84708 -2.41878 1.69102 -0.36008 -0.56422 -2.73761 1.49448 1.61227 -0.56111 -2.61221 -1.36409 0.77723 2.95848 1.00947 -3.13239 -0.95114 -1.02672 3.10534 1.06552 3.10102 0.94990 -1.08992 1.06753 -1.08360 -3.12342 -1.01367 3.08941 0.91856 1.14365 -1.03646 3.07588 -3.13433 0.96874 -1.20210 -0.97807 1.14057 -3.05811 1.15409 -3.01046 -0.92596 -3.07296 -0.95432 1.13018 -3.11150 1.08459 -1.01479 1.00752 -1.07958 3.10423 -1.05849 3.13760 1.03822 0.00015 0.00003 0.00059 -0.00008 0.00008 0.00008 -0.00010 -0.00006 -0.00008 0.00006 0.00006 0.00001 0.00003 -0.00001 0.00000 0.00003 0.00004 -0.00001 -0.00005 -0.00001 -0.00003 -0.00005 -0.00001 0.00002 -0.00008 0.00009 -0.00006 0.00002 0.00003 -0.00014 -0.00017 0.00001 0.00002 -0.00002 0.00009 -0.00005 0.00000 0.00000 -0.00005 -0.00001 0.00012 -0.00009 -0.00004 -0.00005 0.00000 0.00006 -0.00009 0.00015 0.00000 -0.00005 0.00003 -0.00003 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00008 0.00004 0.00003 -0.00002 0.00002 -0.00005 0.00005 0.00000 0.00008 -0.00003 -0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00004 0.00001 -0.00002 0.00000 -0.00003 -0.00003 0.00005 0.00000 -0.00003 0.00006 0.00001 -0.00002 0.00003 0.00003 -0.00005 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00003 0.00001 0.00004 -0.00002 0.00002 0.00005 -0.00006 -0.00001 0.00001 0.00003 0.00006 0.00003 -0.00004 -0.00001 -0.00004 0.00001 0.00004 0.00001 0.00004 0.00005 0.00005 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00037 0.00018 0.00080 0.00001 0.00012 0.00011 0.00002 -0.00006 -0.00003 0.00013 0.00038 -0.00008 0.00006 0.00017 -0.00025 -0.00003 0.00013 0.00002 -0.00002 -0.00015 -0.00007 -0.00015 -0.00006 -0.00024 -0.00055 -0.00020 -0.00033 0.00058 0.00072 -0.00087 -0.00099 0.00020 0.00075 -0.00027 -0.00015 0.00009 -0.00026 0.00050 0.00013 -0.00035 0.00013 0.00000 -0.00011 -0.00030 0.00025 0.00003 0.00005 -0.00025 0.00055 0.00001 0.00024 -0.00057 0.00034 0.00025 -0.00011 -0.00025 0.00009 -0.00034 0.00010 -0.00021 0.00010 -0.00004 -0.00007 0.00012 -0.00067 0.00020 -0.00017 0.00089 -0.00012 0.00098 0.00047 0.00060 0.00108 0.00033 0.00046 0.00094 0.00090 0.00103 0.00151 -0.00027 -0.00055 -0.00111 0.00043 0.00015 -0.00041 0.00030 0.00060 0.00062 -0.00034 -0.00004 -0.00002 0.00017 0.00047 0.00049 -0.00016 -0.00005 0.00006 0.00027 0.00038 0.00049 0.00017 0.00028 0.00039 0.00041 0.00050 0.00016 0.00029 0.00038 0.00003 0.00031 0.00040 0.00005 0.00006 0.00018 0.00011 0.00010 0.00022 0.00015 -0.00005 0.00007 0.00000 0.00027 -0.00002 0.00030 -0.00053 0.00009 0.00010 -0.00033 -0.00004 -0.00012 0.00011 -0.00010 0.00004 0.00003 -0.00021 0.00017 0.00005 -0.00008 -0.00008 0.00001 0.00010 0.00001 0.00003 0.00001 0.00061 -0.00033 0.00046 -0.00043 0.00000 -0.00010 -0.00049 -0.00061 0.00003 -0.00023 0.00017 0.00001 -0.00006 0.00034 -0.00001 -0.00025 -0.00003 0.00018 -0.00031 -0.00015 -0.00007 -0.00002 0.00038 -0.00021 0.00049 0.00003 -0.00010 -0.00022 0.00003 -0.00014 -0.00008 0.00001 0.00017 0.00001 0.00003 -0.00003 -0.00010 0.00015 0.00005 -0.00005 -0.00002 -0.00033 -0.00003 -0.00004 0.00055 0.00031 -0.00006 -0.00151 -0.00160 -0.00184 -0.00079 -0.00087 -0.00112 -0.00144 -0.00152 -0.00177 0.00077 0.00119 0.00099 0.00081 0.00123 0.00103 -0.00008 0.00010 -0.00009 -0.00002 0.00016 -0.00003 -0.00013 0.00005 -0.00015 -0.00037 -0.00039 -0.00005 -0.00045 -0.00047 -0.00013 -0.00062 -0.00064 -0.00030 -0.00001 0.00006 0.00006 -0.00032 -0.00026 -0.00026 0.00009 0.00015 0.00015 0.00043 0.00046 0.00045 0.00046 0.00049 0.00048 0.00030 0.00033 0.00031 0.00064 0.00016 0.00110 -0.00052 0.00021 0.00021 -0.00031 -0.00010 -0.00015 0.00024 0.00028 -0.00004 0.00009 -0.00004 -0.00008 0.00003 0.00005 -0.00006 -0.00001 -0.00005 -0.00006 -0.00012 -0.00006 0.00037 -0.00088 0.00026 -0.00075 0.00058 0.00062 -0.00137 -0.00159 0.00023 0.00053 -0.00010 -0.00014 0.00003 0.00008 0.00049 -0.00012 -0.00038 0.00031 -0.00030 -0.00026 -0.00037 0.00023 0.00041 -0.00016 0.00024 0.00057 -0.00010 0.00002 -0.00054 0.00020 0.00017 -0.00010 -0.00008 0.00010 -0.00031 0.00007 -0.00031 0.00025 0.00001 -0.00012 0.00010 -0.00100 0.00017 -0.00021 0.00144 0.00019 0.00092 -0.00105 -0.00099 -0.00076 -0.00046 -0.00041 -0.00017 -0.00055 -0.00049 -0.00026 0.00051 0.00064 -0.00012 0.00125 0.00138 0.00062 0.00023 0.00070 0.00053 -0.00036 0.00012 -0.00006 0.00004 0.00051 0.00034 -0.00053 -0.00044 0.00001 -0.00018 -0.00009 0.00036 -0.00046 -0.00037 0.00008 0.00041 0.00056 0.00022 -0.00003 0.00012 -0.00022 0.00039 0.00055 0.00020 0.00050 0.00064 0.00056 0.00057 0.00072 0.00063 0.00025 0.00040 0.00031 3.31443 3.30870 3.02712 3.71503 1.87444 1.87147 2.71390 1.93410 1.93356 2.93345 2.91335 2.09722 2.09411 2.92395 2.92454 2.09738 2.08376 2.09316 2.08699 2.08953 2.08858 2.09270 2.09000 1.81713 1.96875 1.77569 1.96268 1.70967 2.18281 1.98602 1.99768 2.01806 2.02112 1.97800 2.03955 1.90003 1.90027 1.89681 1.85007 1.86999 1.95825 1.90214 1.89662 1.93562 1.89256 1.87649 1.96468 1.89601 1.76695 1.95334 1.92838 1.94655 1.93334 1.95219 1.92619 1.89663 1.87978 1.87321 1.93446 1.93356 1.94429 1.88075 1.88293 1.88553 1.78500 -0.34782 -2.72804 -1.61484 0.52198 2.84799 -2.41983 1.69003 -0.36084 -0.56468 -2.73801 1.49431 1.61172 -0.56160 -2.61247 -1.36358 0.77787 2.95836 1.01072 -3.13101 -0.95052 -1.02650 3.10604 1.06604 3.10066 0.95001 -1.08998 1.06756 -1.08309 -3.12308 -1.01420 3.08896 0.91857 1.14347 -1.03655 3.07624 -3.13479 0.96838 -1.20202 -0.97766 1.14113 -3.05790 1.15405 -3.01034 -0.92618 -3.07257 -0.95378 1.13038 -3.11100 1.08523 -1.01423 1.00809 -1.07887 3.10486 -1.05824 3.13799 1.03853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000586 0.000073 0.004469 0.000912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.086616e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 3 5 5 5 6 6 6 6 7 7 7 8 9 9 9 10 10 10 2 3 4 8 23 24 8 21 22 7 8 11 12 9 10 13 14 15 16 17 18 19 20 1.7536 1.7508 1.6013 1.9662 0.9918 0.9902 1.4363 1.0235 1.0233 1.5522 1.5415 1.1098 1.1081 1.5473 1.5476 1.1099 1.1027 1.1077 1.1044 1.1058 1.1053 1.1075 1.106 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 2 3 3 4 1 1 8 8 21 7 7 7 8 8 11 6 6 6 9 9 10 1 1 1 5 5 6 7 7 7 15 15 16 7 7 7 18 18 19 1 1 1 1 1 1 2 3 5 5 5 6 6 6 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 3 4 8 4 8 8 23 24 21 22 22 8 11 12 11 12 12 9 10 13 10 13 13 5 6 14 6 14 14 15 16 17 16 17 17 18 19 20 19 20 20 104.093 112.8512 101.7244 112.4962 97.9237 125.03 113.8689 114.5497 115.6132 115.7713 113.3368 116.8659 108.8614 108.8731 108.6511 106.0079 107.1644 112.1817 109.0022 108.6832 110.9236 108.4224 107.4911 112.5766 108.6195 101.206 111.9236 110.4869 111.5596 110.7608 111.8422 110.3682 108.6739 107.6975 107.3446 110.8323 110.8029 111.3851 107.7588 107.8909 108.0274 -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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 8 2 4 8 2 2 2 3 3 3 4 4 4 21 21 21 22 22 22 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 6 6 6 10 10 10 13 13 13 6 6 6 9 9 9 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 23 23 23 24 24 24 5 6 14 5 6 14 5 6 14 1 6 14 1 6 14 9 10 13 9 10 13 9 10 13 1 5 14 1 5 14 1 5 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 102.3304 -19.9384 -156.2927 -92.6058 29.8968 163.1254 -138.5859 96.8885 -20.6308 -32.3277 -156.8532 85.6274 92.3763 -32.1492 -149.6686 -78.1567 44.5323 169.5083 57.8386 -179.4725 -54.4964 -58.8269 177.9226 61.0497 177.6755 54.425 -62.4479 61.1649 -62.0856 -178.9586 -58.0789 177.01 52.6298 65.5264 -59.3847 176.2351 -179.584 55.5049 -68.8753 -56.0391 65.3497 -175.2171 66.1244 -172.4867 -53.0535 -176.0676 -54.6788 64.7545 -178.2758 62.1423 -58.1431 57.7265 -61.8554 177.8592 -60.6469 179.7711 -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|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153.03216099999997 AuxInfo=1/0/N:9,10,6,7,8,5,2,3,4,1/E:(1,2)(7,8)/CRV:9.1,10.4/rA:24P4OOO1NCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s1s5s6;s7;s7;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.663213 0.000000 1.668414 2.599731 0.000000 1.481469 2.626464 2.618454 0.000000 2.715266 4.059114 3.045876 3.408893 0.000000 2.784444 3.321550 4.081347 3.429368 2.483119 0.000000 3.438639 3.181678 4.764723 4.222249 3.847673 1.546140 0.000000 1.868726 2.793196 2.712632 2.936408 1.478232 1.532119 2.571240 0.000000 4.352054 3.976952 5.312063 5.423657 4.304167 2.537746 1.533103 3.145175 0.000000 4.615740 4.328494 6.106897 5.038422 4.996125 2.515098 1.533934 3.892821 2.521814 0.000000 2.878059 3.573953 4.364245 3.005763 2.875934 1.109296 2.191808 2.203133 3.485050 2.625709 0.000000 3.740838 4.386981 4.849758 4.349701 2.574110 1.114821 2.179097 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4.558901 2.638756 3.820119 3.174882 1.763227 0.000000 4.524174 4.327018 6.137480 4.623748 5.178678 2.778569 2.188882 4.141298 3.485904 1.095410 2.438733 3.262613 2.503335 4.666217 3.816246 4.342840 3.777736 1.764803 1.767799 0.000000 2.922268 4.428506 3.446628 3.146560 1.016498 2.713343 4.217450 2.097142 4.929104 5.145405 2.704087 2.794255 4.571888 2.999653 5.042558 4.723221 5.978516 6.165381 5.235860 5.136596 0.000000 2.893406 4.268863 2.630253 3.659044 1.017955 3.386216 4.625514 2.089888 4.956772 5.884063 3.799587 3.544757 4.824023 2.430202 5.173632 4.394795 5.965317 6.775314 6.081755 6.075192 1.656814 0.000000 2.283008 0.991736 3.178078 2.752630 4.889011 4.055935 3.821531 3.682759 4.741436 4.731237 4.104978 5.159061 2.816594 3.923143 5.731129 4.591655 5.010736 5.032098 5.713559 4.553551 5.129990 5.091950 0.000000 2.290282 3.109311 0.988585 2.776479 3.841944 4.925921 5.605896 3.628465 6.240056 6.877919 5.065993 5.727823 5.083224 3.889900 6.961910 5.639811 6.917968 7.531951 7.543980 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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 24 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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|24 H 1S|2S 0.74226 1.22728 0.95382 1.02724 1.04959 0.20499 1.83064 1.82983 1.83394 0.16549 0.16583 0.16463 0.57086 0.56026 0.59845 0.33404 0.33984 0.15740 1.13227 0.85957 0.92740 0.95049 1.25647 1.04026 1.17995 0.54487 0.33440 0.46693 1.13225 0.85962 0.92534 0.95042 1.01618 1.28223 1.18110 0.29562 0.55510 0.50462 1.13251 0.85917 0.95355 0.98257 1.17566 1.18272 1.04537 0.47836 0.48332 0.33751 1.15936 0.83103 0.84007 0.78509 1.04911 0.98345 1.03485 0.31776 0.27923 0.24798 1.17429 0.81416 0.72184 0.63908 0.84754 0.90317 0.91330 0.06352 0.16972 0.16265 1.17431 0.81418 0.72290 0.54595 0.86685 0.89194 0.85827 0.02342 0.12796 0.00012 1.17434 0.81409 0.71101 0.74580 0.87082 0.80428 0.93057 0.09118 0.06939 0.26830 1.17423 0.81431 0.72690 0.68127 0.91515 0.92428 0.87984 0.21895 0.23244 0.14305 1.17423 0.81429 0.72622 0.68864 0.89416 0.92200 0.90248 0.17871 0.23026 0.19613 0.51116 0.25517 0.50600 0.25877 0.50784 0.24323 0.49970 0.21202 0.51432 0.27407 0.51752 0.26939 0.51489 0.26435 0.51504 0.26751 0.51472 0.27563 0.51576 0.26371 0.50431 0.21621 0.50200 0.20049 0.46728 0.14013 0.46830 0.13780 0.3609 -1.0207 -0.1887 1.0989 -62.1175 -65.9335 -77.8528 -1.7576 -2.4142 -2.2239 6.5171 2.7011 -9.2182 -1.7576 -2.4142 -2.2239 28.7326 -5.5745 -23.6426 10.3096 -2.9726 -9.9169 -20.9149 1.2105 18.9079 -6.5292 -1446.3078 -466.0766 -464.2112 -25.0043 -47.2699 4.6265 27.0035 -80.7454 38.4802 -305.0430 -392.1223 -152.4073 -1.7791 3.1244 7.8383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153.03216099999997 AuxInfo=1/0/N:9,10,6,7,8,5,2,3,4,1/E:(1,2)(7,8)/CRV:9.1,10.4/rA:24P4OOO1NCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s1s5s6;s7;s7;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.753583 0.000000 1.750805 2.763245 0.000000 1.601300 2.796451 2.788349 0.000000 2.845561 4.047463 2.913955 3.928578 0.000000 2.859659 3.688683 4.133798 3.466622 2.468326 0.000000 3.301796 3.515548 4.904404 3.677368 3.886092 1.552187 0.000000 1.966183 2.888281 2.807185 3.169304 1.436298 1.541534 2.635943 0.000000 3.946491 3.523972 5.385922 4.707292 4.445832 2.572344 1.547308 3.151192 0.000000 4.664520 4.990493 6.281368 4.682769 4.987349 2.523656 1.547644 3.953698 2.549462 0.000000 3.053827 4.242614 4.278239 3.197486 2.715179 1.109822 2.180548 2.168477 3.519757 2.699595 0.000000 3.834130 4.568479 4.898476 4.549521 2.642519 1.108110 2.179435 2.132221 2.815542 2.762997 1.784791 0.000000 2.824298 2.957329 4.557010 2.896392 4.219267 2.178255 1.109870 2.894711 2.170571 2.158597 2.514740 3.089464 0.000000 2.434003 2.660313 3.123494 3.865898 2.094609 2.200318 2.873667 1.102653 2.802383 4.304962 3.099525 2.543961 3.204667 0.000000 4.667099 4.383552 5.944016 5.546289 4.506869 2.802838 2.199134 3.438312 1.107685 2.857228 3.807608 2.592596 3.099193 3.009123 0.000000 3.475677 2.724283 4.744028 4.494992 4.217705 2.891491 2.210293 2.893857 1.104392 3.519022 3.895684 3.265259 2.498534 2.263179 1.797224 0.000000 4.702990 4.037660 6.226124 5.269040 5.523710 3.528635 2.192686 4.189364 1.105761 2.745442 4.351519 3.798253 2.542433 3.839974 1.787275 1.780593 0.000000 5.282903 5.323770 6.977862 5.203540 5.960333 3.497876 2.198516 4.809456 2.788915 1.105263 3.721567 3.783500 2.507591 5.030581 3.213902 3.777075 2.525277 0.000000 5.349921 5.703407 6.845637 5.553549 5.116498 2.791132 2.199805 4.259199 2.822557 1.107472 3.064288 2.569783 3.091546 4.533205 2.683185 3.864858 3.098217 1.787399 0.000000 4.758161 5.386307 6.341833 4.461478 5.096343 2.766330 2.206074 4.222516 3.520200 1.106011 2.473934 3.117118 2.508603 4.811417 3.871558 4.380890 3.768968 1.787721 1.791056 0.000000 3.224294 4.687068 3.324516 3.925406 1.023535 2.653086 4.163110 2.093229 5.003006 5.038170 2.475517 2.828770 4.463260 2.987030 5.078935 4.935458 6.047915 6.071244 5.168703 4.932053 0.000000 3.051707 4.143367 2.523498 4.270824 1.023274 3.400785 4.711196 2.094769 5.112178 5.921858 3.675787 3.603028 4.938997 2.439331 5.197763 4.691525 6.179920 6.850886 6.082537 6.059335 1.710118 0.000000 2.337997 0.991797 3.320643 2.862548 4.935965 4.406494 4.012596 3.775112 4.071324 5.365336 4.844149 5.356509 3.236423 3.632359 5.041200 3.350305 4.366671 5.543448 6.195830 5.702977 5.487195 5.032920 0.000000 2.342332 3.247672 0.990231 2.896513 3.805077 4.945809 5.629786 3.725802 6.182401 6.958553 4.960647 5.776886 5.137666 4.082162 6.820781 5.537615 6.948399 7.604082 7.605971 6.930469 4.067074 3.389077 3.550635 0.000000 1.5360269 0.7216611 0.6444286 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4278 NPrTT= 20754 LenC2= 4087 LenP2D= 13660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.57D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -819.396379236182 -819.366564945148 0.029814291034 -819.721140597010 -0.354575651862 -817.941616119815 1.779524477196 -819.726342842079 -1.784726722264 -819.902664112131 -0.176321270052 -819.905955523237 -0.003291411106 -819.906471425266 -0.000515902029 -819.906482728880 -0.000011303614 -819.906483776226 -0.000001047346 -819.906425181662 0.000058594564 -819.906425408982 -0.000000227320 -819.906425418108 -0.000000009126 -819.906425556645 -0.000000138537 -819.906425568191 -0.000000011546 -819.906425568563 -0.000000000372 -819.906425568611 -0.000000000048 -819.906425568619 -0.000000000009 -819.906425569 18 8.173372842911e+02 -3.368189086171e+03 1.012858193509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41970462e-01 -4.01560662e-01 -7.42570691e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 15 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034898401 -0.006932353 -0.094921093 -0.017041625 -0.039043838 0.000724391 0.030462460 0.002059045 -0.022246057 0.029719473 0.027626656 0.120546198 -0.004172904 -0.006940503 -0.003747124 -0.008418768 0.004964493 0.000407164 0.000682516 -0.006716856 0.005184538 -0.001917213 0.017309408 -0.013085740 0.001233462 -0.001947949 -0.002302139 -0.001442625 -0.002696755 0.001121404 0.004269686 -0.002906367 0.000772831 0.003308790 -0.003929820 -0.002591841 -0.002833085 0.008604363 -0.001650026 0.006965347 0.001168924 0.017025124 -0.003612781 0.006930577 -0.000020974 0.003454160 -0.001493238 -0.005169005 -0.003414041 -0.005581071 -0.000607846 -0.004310489 -0.005162542 -0.001143541 -0.002898356 0.007120222 -0.001942729 0.002855584 0.000057515 0.006638998 -0.002836526 0.006180336 0.010110730 0.006176226 -0.000032150 -0.008737176 -0.001208642 0.000404349 -0.002742282 -0.000122246 0.000957552 -0.001623805 0.120546198 0.020918882 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -819.932272508954 -819.932307741008 -0.000035232054 -819.932300868381 0.000006872627 -819.932309131342 -0.000008262962 -819.932158848566 0.000150282777 -819.932158902783 -0.000000054217 -819.932158957001 -0.000000054218 -819.932159051446 -0.000000094446 -819.932159078503 -0.000000027057 -819.932159078797 -0.000000000294 -819.932159078871 -0.000000000074 -819.932159078882 -0.000000000011 -819.932159079 12 8.165699900881e+02 -3.340112284544e+03 9.995092252216e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 402653184 MDV= 359178881 LenX= 359178881 LenY= 359159944 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= 9316 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 O O O O O O O O O O O O O O O O O O O O O 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 -76.476400 -18.785564 -18.784746 -18.737771 -14.001058 -9.967666 -9.908021 -9.906076 -9.881857 -9.878351 -6.447697 -4.665080 -4.664570 -4.661200 -0.956993 -0.923059 -0.865776 -0.835720 -0.734682 -0.663705 -0.612889 -0.602175 -0.548960 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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|24 H 1S|2S 0.74239 1.22710 0.95640 1.02501 1.06367 0.33613 1.82725 1.82944 1.83011 0.16678 0.16593 0.16496 0.51777 0.54844 0.56548 0.35971 0.36927 0.13632 1.13240 0.85949 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21 22 23 24 P O O O N C C C C C H H H H H H H H H H H H H H 1.167837 -0.679580 -0.703555 -0.637000 -0.532302 -0.397830 -0.033770 -0.431484 -0.716863 -0.708176 0.218883 0.230606 0.234695 0.317040 0.202736 0.244404 0.213258 0.216377 0.203659 0.219003 0.285681 0.318571 0.381941 0.385868 0.00000 1.19326759e-01 2.04510138e-01 -2.62065910e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3033 0.5198 -0.6661 0.8977 -62.0336 -63.7209 -79.6283 -0.1950 0.0245 3.0850 6.4273 4.7401 -11.1674 -0.1950 0.0245 3.0850 30.8869 2.8097 -15.3658 12.3441 1.7548 7.0584 -12.5900 23.5837 7.1462 1.3672 -1430.3568 -506.8392 -433.8255 7.2043 51.3331 28.2539 39.2178 -18.5139 29.9050 -319.4243 -350.9432 -190.7516 -10.3532 3.4566 31.0404 0 -819.9321591 6.313E-9 1.213E-4 4.7785365,3.5241205,-8.302657,-0.1449626,0.0182296,2.2936166 C01 [X(C5H14N1O3P1)] 0.1193268 0.2045101 -0.2620659 @ 0.000008111 0.000377567 -0.000579835 -0.000055833 -0.000100985 -0.000153357 0.000030576 0.000138133 -0.000047649 0.000017048 -0.000172177 0.000568143 0.000012125 -0.000091337 0.000073009 -0.000023070 0.000019114 0.000047070 -0.000045349 -0.000161627 -0.000129311 0.000097161 -0.000060464 0.000100590 -0.000041156 0.000064477 -0.000044301 -0.000044096 0.000065239 0.000003246 -0.000049883 0.000031470 0.000004109 0.000009449 0.000048071 0.000004702 0.000078710 0.000020424 0.000024211 0.000000249 0.000035394 -0.000048616 0.000000891 -0.000020944 -0.000001763 -0.000029841 -0.000033697 0.000049023 0.000020321 -0.000000319 -0.000009680 0.000021054 0.000007313 0.000001812 0.000050215 -0.000051010 -0.000025711 -0.000029051 -0.000008941 -0.000017362 0.000011340 -0.000024278 -0.000044106 -0.000076936 0.000035141 0.000032717 0.000040550 -0.000034042 0.000102304 -0.000002586 -0.000082520 0.000090754 153.03216099999997 AuxInfo=1/0/N:9,10,6,7,8,5,2,3,4,1/E:(1,2)(7,8)/CRV:9.1,10.4/rA:24P4OOO1NCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s1s5s6;s7;s7;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000182612 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C5H14NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 153.03216099999997 0 1 AuxInfo=1/0/N:9,10,6,7,8,5,2,3,4,1/E:(1,2)(7,8)/CRV:9.1,10.4/rA:24P4OOO1NCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s1s5s6;s7;s7;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31958.inp" -scrdir="/scratch/" chk=000182612-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000648 0.000150 0.048371 0.014326 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.674822e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 704.1009396223 136 308 136 45 45 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153.03216099999997 AuxInfo=1/0/N:9,10,6,7,8,5,2,3,4,1/E:(1,2)(7,8)/CRV:9.1,10.4/rA:24P4OOO1NCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s1s5s6;s7;s7;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.753583 0.000000 1.750805 2.763246 0.000000 1.601300 2.796450 2.788349 0.000000 2.845561 4.047463 2.913954 3.928578 0.000000 2.859659 3.688682 4.133798 3.466622 2.468327 0.000000 3.301795 3.515547 4.904404 3.677368 3.886092 1.552187 0.000000 1.966183 2.888281 2.807186 3.169304 1.436298 1.541534 2.635943 0.000000 3.946490 3.523971 5.385922 4.707291 4.445832 2.572344 1.547308 3.151191 0.000000 4.664520 4.990493 6.281369 4.682769 4.987349 2.523656 1.547644 3.953698 2.549463 0.000000 3.053827 4.242614 4.278239 3.197486 2.715179 1.109822 2.180548 2.168477 3.519757 2.699595 0.000000 3.834130 4.568479 4.898476 4.549520 2.642519 1.108110 2.179435 2.132220 2.815541 2.762997 1.784791 0.000000 2.824297 2.957328 4.557010 2.896391 4.219267 2.178255 1.109871 2.894711 2.170572 2.158598 2.514740 3.089464 0.000000 2.434003 2.660312 3.123495 3.865898 2.094610 2.200318 2.873666 1.102653 2.802382 4.304962 3.099524 2.543961 3.204666 0.000000 4.667099 4.383553 5.944017 5.546289 4.506869 2.802838 2.199134 3.438312 1.107685 2.857228 3.807608 2.592596 3.099194 3.009124 0.000000 3.475675 2.724283 4.744028 4.494991 4.217704 2.891490 2.210292 2.893856 1.104391 3.519022 3.895683 3.265259 2.498534 2.263179 1.797225 0.000000 4.702989 4.037659 6.226124 5.269039 5.523711 3.528635 2.192685 4.189363 1.105762 2.745442 4.351519 3.798253 2.542433 3.839973 1.787276 1.780593 0.000000 5.282903 5.323769 6.977861 5.203539 5.960333 3.497875 2.198515 4.809455 2.788916 1.105262 3.721567 3.783499 2.507591 5.030581 3.213902 3.777075 2.525277 0.000000 5.349920 5.703406 6.845637 5.553548 5.116498 2.791132 2.199805 4.259199 2.822557 1.107471 3.064288 2.569783 3.091546 4.533204 2.683184 3.864857 3.098216 1.787398 0.000000 4.758161 5.386307 6.341833 4.461478 5.096344 2.766330 2.206074 4.222516 3.520200 1.106011 2.473935 3.117119 2.508604 4.811417 3.871558 4.380890 3.768967 1.787719 1.791056 0.000000 3.224294 4.687068 3.324516 3.925405 1.023535 2.653086 4.163110 2.093229 5.003005 5.038170 2.475517 2.828770 4.463260 2.987030 5.078935 4.935457 6.047915 6.071243 5.168703 4.932053 0.000000 3.051707 4.143366 2.523498 4.270824 1.023274 3.400785 4.711196 2.094769 5.112177 5.921858 3.675787 3.603028 4.938996 2.439330 5.197763 4.691524 6.179919 6.850886 6.082537 6.059335 1.710118 0.000000 2.337997 0.991797 3.320643 2.862547 4.935965 4.406494 4.012595 3.775112 4.071324 5.365336 4.844149 5.356508 3.236423 3.632359 5.041201 3.350305 4.366671 5.543447 6.195830 5.702977 5.487195 5.032919 0.000000 2.342333 3.247672 0.990231 2.896513 3.805078 4.945810 5.629787 3.725803 6.182401 6.958554 4.960648 5.776886 5.137667 4.082163 6.820782 5.537615 6.948399 7.604082 7.605971 6.930469 4.067074 3.389078 3.550635 0.000000 C5H14NO3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153.03216099999997 AuxInfo=1/0/N:9,10,6,7,8,5,2,3,4,1/E:(1,2)(7,8)/CRV:9.1,10.4/rA:24P4OOO1NCCCCCHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s1s5s6;s7;s7;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5360271 0.7216612 0.6444286 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= 4278 NPrTT= 20754 LenC2= 4087 LenP2D= 13660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.57D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -819.413791167063 -819.168596851813 0.245194315250 -819.494790316804 -0.326193464990 -818.577189698308 0.917600618496 -819.903588912165 -1.326399213857 -819.929227116891 -0.025638204726 -819.931734976099 -0.002507859208 -819.931995462854 -0.000260486755 -819.932050028374 -0.000054565520 -819.932052911760 -0.000002883386 -819.932172897894 -0.000119986133 -819.932171028620 0.000001869274 -819.932173360420 -0.000002331800 -819.932173354095 0.000000006325 -819.932173407340 -0.000000053245 -819.932173412725 -0.000000005384 -819.932173412852 -0.000000000128 -819.932173412861 -0.000000000008 -819.932173412866 -0.000000000005 -819.932173413 19 8.165699961670e+02 -3.340112369164e+03 9.995092599620e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 402653184 MDV= 359178653 LenX= 359178653 LenY= 359159716 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691270. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.46D-15 1.33D-09 XBig12= 1.41D+02 5.80D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.46D-15 1.33D-09 XBig12= 5.44D+01 1.85D+00. 72 vectors produced by pass 2 Test12= 5.46D-15 1.33D-09 XBig12= 7.89D-02 5.69D-02. 72 vectors produced by pass 3 Test12= 5.46D-15 1.33D-09 XBig12= 1.50D-05 5.31D-04. 35 vectors produced by pass 4 Test12= 5.46D-15 1.33D-09 XBig12= 1.15D-09 2.88D-06. 4 vectors produced by pass 5 Test12= 5.46D-15 1.33D-09 XBig12= 4.16D-14 3.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 327 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.669 0.760 99.546 0.118 -1.999 85.841 148.646 1.759 179.982 -0.794 -15.469 172.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT700.300S 2017-10-16T23:03:38.000+02:00 -76.47640 -18.78557 -18.78473 -18.73777 -14.00105 -9.96766 -9.90802 -9.90608 -9.88186 -9.87836 -6.44770 -4.66508 -4.66457 -4.66120 -0.95699 -0.92306 -0.86577 -0.83571 -0.73468 -0.66370 -0.61289 -0.60217 -0.54896 -0.50682 -0.48225 -0.46951 -0.43790 -0.42162 -0.40159 -0.39073 -0.37961 -0.35984 -0.34282 -0.33749 -0.33501 -0.32041 -0.30968 -0.28975 -0.28755 -0.28556 -0.28085 -0.26914 -0.24407 -0.23118 -0.19775 -0.03669 0.00160 0.01307 0.06379 0.07211 0.07338 0.07879 0.10290 0.10651 0.11072 0.12749 0.13274 0.13613 0.15487 0.16321 0.17030 0.18497 0.19280 0.20430 0.20491 0.21875 0.23566 0.24924 0.27666 0.29186 0.30915 0.31828 0.33905 0.34444 0.35872 0.37102 0.38479 0.40235 0.43227 0.44423 0.45376 0.45769 0.47981 0.48751 0.49273 0.49979 0.50480 0.59885 0.62499 0.62760 0.65154 0.67188 0.73583 0.74249 0.76526 0.77503 0.80944 0.81818 0.84338 0.85919 0.86872 0.94188 0.94917 0.96064 0.97562 0.97868 1.02554 1.03433 1.05583 1.06317 1.11978 1.12432 1.15141 1.17805 1.21116 1.26378 1.28873 1.33904 1.40066 1.44262 1.48714 1.69845 4.64885 4.70054 4.71901 6.22203 22.48332 22.57585 22.64011 22.64688 22.67026 31.46854 41.39644 41.46110 41.52050 166.57311 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 P O O O N C C C C C H H H H H H H H H H H H H H 1.167721 -0.679603 -0.703545 -0.636979 -0.532258 -0.397699 -0.033825 -0.431408 -0.716852 -0.708132 0.218826 0.230564 0.234708 0.317012 0.202739 0.244426 0.213250 0.216355 0.203662 0.219014 0.285662 0.318547 0.381941 0.385874 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 P O O O N C C C C C 1.167721 -0.297662 -0.317670 -0.636979 0.071951 0.051691 0.200883 -0.114396 -0.056437 -0.069101 0.00000 1.04397649e-01 2.48354882e-01 -2.28446816e-01 1.03669114e+02 7.60175469e-01 9.95458980e+01 1.17892285e-01 -1.99864317e+00 8.58414871e+01 -13.7762 -2.9443 -0.0024 -0.0022 -0.0017 8.4847 26.7963 51.9215 88.0415 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7506 51.6538 87.9914 99.8332 127.8542 138.0673 191.1960 213.4451 226.5984 242.2348 255.4834 290.0781 328.9332 331.7442 349.5924 369.4335 393.9782 409.3555 472.4160 482.6272 541.2751 645.4550 669.7038 700.7995 816.3972 882.0531 918.9975 929.6031 959.5032 963.0100 964.3137 1004.2639 1048.0678 1085.2462 1118.9997 1168.5829 1180.8821 1191.4339 1234.2166 1270.6740 1309.7422 1337.3334 1344.4911 1369.5475 1379.9073 1395.6248 1449.7597 1465.9930 1473.3025 1480.6275 1496.0993 1655.1250 2967.3944 2968.5309 2969.9228 2974.6896 3031.3290 3058.1660 3060.3278 3067.3596 3074.1616 3077.1333 3480.8090 3576.2127 3601.1072 3607.0598 5.3508 2.6462 3.9650 2.3879 3.1372 3.4048 2.3048 1.0969 1.4537 3.1134 2.7555 2.5330 3.2092 1.9548 1.2930 1.4386 2.1365 3.2173 3.2804 2.3888 3.5053 2.2408 3.1569 6.8071 2.5999 1.4399 1.2157 1.7828 1.9874 1.4915 1.2096 2.0772 1.8478 1.6178 2.1512 2.0030 1.8525 1.9254 1.4491 1.2970 1.3710 1.3253 1.3590 1.4247 1.2652 1.2143 1.0802 1.0538 1.0464 1.0578 1.0463 1.0940 1.0394 1.0490 1.0622 1.0635 1.0994 1.0896 1.0987 1.0985 1.0996 1.0993 1.0452 1.0661 1.0662 1.0989 0.0023 0.0042 0.0181 0.0140 0.0302 0.0382 0.0496 0.0294 0.0440 0.1076 0.1060 0.1256 0.2046 0.1268 0.0931 0.1157 0.1954 0.3176 0.4313 0.3278 0.6051 0.5500 0.8342 1.9697 1.0210 0.6600 0.6050 0.9077 1.0780 0.8150 0.6627 1.2343 1.1958 1.1226 1.5871 1.6115 1.5220 1.6103 1.3006 1.2338 1.3857 1.3965 1.4474 1.5744 1.4195 1.3935 1.3377 1.3344 1.3382 1.3663 1.3798 1.7657 5.3927 5.4464 5.5202 5.5445 5.9520 6.0041 6.0626 6.0894 6.1225 6.1327 7.4612 8.0334 8.1464 8.4237 1.2251 0.3256 0.6443 17.0054 3.6770 4.4021 5.6528 0.2598 9.7307 78.3930 3.2830 7.3244 91.0375 11.4792 225.9652 5.5508 10.9649 7.0606 3.8561 9.0986 12.9346 419.0808 153.3666 246.6092 2.6471 19.7530 3.1607 0.8911 8.2965 1.9675 46.1525 12.2993 96.4899 26.7595 10.2337 28.6482 6.8525 18.5237 9.1815 18.5003 4.4131 0.7689 3.6568 13.1879 13.0438 18.5719 1.7246 3.4633 8.4574 6.4923 19.8086 62.7237 18.8972 40.5881 3.6087 34.0760 10.8912 5.4820 11.5444 66.0259 36.3841 45.0694 14.7830 32.8272 39.7263 13.7581 15 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.01 -0.02 0.16 0.11 -0.18 0.02 0.06 0.27 -0.18 -0.17 -0.09 0.00 -0.01 -0.17 0.01 0.04 -0.04 0.01 0.02 0.09 -0.01 -0.01 -0.08 -0.03 -0.10 0.12 0.04 0.08 0.11 0.03 0.13 -0.06 -0.01 0.00 -0.10 0.03 0.06 0.14 -0.03 -0.09 -0.06 -0.07 -0.15 0.08 -0.05 -0.12 0.10 -0.01 -0.12 0.21 0.04 0.07 0.21 0.02 0.05 0.07 0.07 0.16 0.09 0.02 0.05 -0.20 0.00 -0.05 -0.19 0.23 0.09 -0.29 -0.05 0.08 0.42 0.01 0.00 0.02 0.02 -0.01 0.04 0.03 -0.02 0.06 -0.03 0.05 0.04 -0.01 -0.02 -0.09 0.02 -0.03 -0.02 0.00 -0.01 -0.08 0.01 -0.03 -0.04 -0.17 0.18 -0.09 0.10 -0.13 0.09 0.04 -0.10 -0.01 0.03 0.00 0.03 0.05 -0.07 -0.27 0.00 -0.07 -0.03 -0.24 0.24 0.09 -0.24 0.28 -0.23 -0.17 0.18 -0.13 0.08 -0.11 0.02 0.07 -0.06 0.31 0.24 -0.31 0.10 0.00 0.02 -0.11 -0.01 -0.02 -0.10 0.12 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