Gaussian 09 GINC-KIMIK2065 CBGUSER 000074489 EM64L-G09RevD.01 6-Jun-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 130.08370000000002 0 1 AuxInfo=1/0/N:10,8,5,6,7,9,3,4,2,1/E:(4,5)(7,8)/CRV:6.3,10.1/rA:23O1NNNCCCCC3CHHHHHHHHHHHHH/rB:;;;s2;s2s3;s2s4;s5;s1s3s4;s8;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5482.inp" -scrdir="/scratch/" chk=000074489.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074489 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 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 10 10 10 9 5 6 7 6 9 19 7 9 20 8 11 12 13 14 15 16 10 17 18 21 22 23 1.2316 1.4613 1.4628 1.4629 1.4534 1.3873 1.0156 1.4533 1.3874 1.0154 1.5266 1.098 1.0973 1.092 1.0967 1.0966 1.0951 1.5209 1.0966 1.0938 1.0948 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 5 6 6 6 9 7 7 9 2 2 2 8 8 11 2 2 2 3 3 13 2 2 2 4 4 15 5 5 5 10 10 17 1 1 3 8 8 8 21 21 22 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 6 7 7 9 19 19 9 20 20 8 11 12 11 12 12 3 13 14 13 14 14 4 15 16 15 16 16 10 17 18 17 18 18 3 4 4 21 22 23 22 23 23 110.667 110.6647 108.9873 123.357 118.2797 118.0027 123.3546 118.2176 118.0733 110.3064 111.2478 109.4264 109.9845 108.5799 107.207 109.8997 112.9495 112.8625 103.8942 107.6656 109.069 109.8935 112.661 111.03 107.5727 106.7095 108.7408 111.3555 110.3506 112.2379 109.2128 105.8863 107.6167 122.6289 122.6133 114.7383 111.0499 110.9779 110.3215 108.3014 108.0705 108.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 9 9 9 19 19 19 6 6 19 19 9 9 9 20 20 20 7 7 20 20 2 2 2 11 11 11 12 12 12 5 5 5 17 17 17 18 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 11 12 8 11 12 3 13 14 3 13 14 4 15 16 4 15 16 2 13 14 2 13 14 1 4 1 4 2 15 16 2 15 16 1 3 1 3 10 17 18 10 17 18 10 17 18 21 22 23 21 22 23 21 22 23 -61.4061 60.9296 179.2038 177.6688 -59.9956 58.2787 -179.5208 64.9731 -59.3303 -57.6056 -173.1117 62.5849 179.539 59.604 -62.6401 57.6225 -62.3126 175.4433 32.8118 153.9245 -90.4815 -154.2292 -33.1165 82.4774 175.1629 -6.4061 2.1857 -179.3833 -32.8471 90.1354 -153.3169 154.1298 -82.8876 33.66 -175.1422 6.4265 -2.1098 179.4589 -179.1255 -57.6664 62.3592 57.7988 179.2578 -60.7165 -59.2232 62.2359 -177.7384 -60.2877 60.2376 179.9135 177.593 -61.8818 57.7942 61.9727 -177.502 -57.8261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 138 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= 3741 NPrTT= 18777 LenC2= 3571 LenP2D= 12668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.32D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00337 0.00478 0.00731 0.01152 0.01272 0.01396 0.01614 0.02599 0.03724 0.04186 0.04337 0.04500 0.04936 0.05562 0.05584 0.05597 0.05628 0.06962 0.07118 0.08213 0.09436 0.09589 0.09731 0.10108 0.11800 0.12086 0.12958 0.15183 0.15848 0.15901 0.16006 0.16082 0.16127 0.19618 0.20332 0.21899 0.23870 0.24999 0.25342 0.29832 0.30951 0.33076 0.33945 0.34015 0.34056 0.34064 0.34232 0.34259 0.34287 0.34324 0.34376 0.34505 0.34629 0.35011 0.36000 0.39495 0.40688 0.45061 0.45201 0.46881 0.47607 0.85007 RFO step: Lambda=-1.34199103D-07. 1 2 3 0.00130311 0.00000135 0.00000000 0.00000213 0.00000195 0.00000195 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.39909 2.80733 2.80256 2.80331 2.77265 2.63539 1.92436 2.77082 2.63354 1.92414 2.91537 2.12088 2.09286 2.08451 2.12470 2.12342 2.08818 2.91815 2.09012 2.09294 2.09111 2.09037 2.08738 1.96948 1.94334 1.90198 2.17035 2.09581 2.01080 2.16235 2.10090 2.01575 1.97899 1.94943 1.86900 1.90720 1.89156 1.86280 1.91424 1.90439 1.93016 1.90324 1.93012 1.88106 1.91494 1.93700 1.89481 1.92684 1.90917 1.88033 1.94723 1.89098 1.92935 1.92641 1.90155 1.86670 2.14184 2.14376 1.99756 1.94286 1.93976 1.93806 1.88054 1.87994 1.87991 -1.19605 0.96807 3.00160 2.94182 -1.17724 0.85629 3.13073 1.04699 -1.01918 -0.98426 -3.06799 1.14902 -3.09657 1.05246 -1.01098 1.00307 -1.13109 3.08867 0.46812 2.55256 -1.66518 -2.54802 -0.46358 1.60186 -3.08324 0.05119 -0.06161 3.07282 -0.50390 1.63630 -2.58067 2.53494 -1.60806 0.45816 3.10228 -0.03215 0.05889 -3.07553 -3.02167 -0.89757 1.14263 1.07457 -3.08451 -1.04432 -0.94908 1.17502 -3.06797 -1.03033 1.06604 -3.12479 -3.13380 -1.03743 1.05492 1.10462 -3.08220 -0.98984 0.00009 0.00001 0.00002 0.00007 -0.00009 -0.00005 0.00000 -0.00010 -0.00003 0.00000 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00003 -0.00003 0.00006 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00016 -0.00010 -0.00002 -0.00002 -0.00013 0.00002 -0.00001 -0.00018 0.00009 0.00000 -0.00006 0.00006 0.00008 -0.00003 0.00003 0.00004 0.00002 -0.00003 0.00001 -0.00004 0.00011 -0.00038 -0.00013 -0.00005 0.00000 0.00011 -0.00014 0.00003 0.00006 0.00001 -0.00001 -0.00042 0.00010 0.00020 0.00012 -0.00025 0.00015 0.00009 0.00002 -0.00014 0.00014 -0.00013 -0.00014 0.00019 -0.00005 0.00009 0.00005 -0.00026 0.00027 0.00005 -0.00009 0.00016 -0.00014 -0.00008 -0.00005 0.00012 -0.00002 -0.00023 0.00006 0.00006 0.00009 0.00006 0.00144 0.00157 0.00146 0.00182 0.00195 0.00184 -0.00007 -0.00005 -0.00036 -0.00059 -0.00056 -0.00087 0.00026 0.00050 0.00041 0.00048 0.00072 0.00063 0.00078 0.00083 0.00093 -0.00005 0.00000 0.00010 -0.00049 -0.00076 0.00029 0.00003 -0.00043 -0.00072 -0.00064 -0.00065 -0.00094 -0.00086 0.00031 0.00057 0.00052 0.00079 -0.00056 -0.00065 -0.00062 -0.00063 -0.00072 -0.00069 -0.00094 -0.00103 -0.00100 -0.00164 -0.00174 -0.00178 -0.00176 -0.00186 -0.00190 -0.00163 -0.00173 -0.00177 0.00011 0.00014 0.00010 0.00019 -0.00006 -0.00007 0.00002 -0.00010 -0.00003 0.00001 -0.00010 -0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00003 -0.00006 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00005 -0.00033 -0.00007 0.00017 -0.00017 -0.00016 0.00021 -0.00019 -0.00007 -0.00001 0.00027 -0.00017 0.00002 -0.00003 0.00012 -0.00018 -0.00010 0.00010 0.00014 -0.00009 0.00017 -0.00015 -0.00011 0.00009 0.00006 -0.00007 0.00002 -0.00002 -0.00003 0.00002 -0.00002 0.00004 -0.00003 -0.00005 0.00008 0.00003 -0.00006 -0.00003 0.00002 0.00004 0.00001 0.00072 0.00043 0.00055 0.00110 0.00081 0.00093 0.00014 0.00005 0.00033 -0.00002 -0.00011 0.00017 -0.00005 -0.00018 0.00006 0.00013 0.00000 0.00024 -0.00026 -0.00035 -0.00031 0.00047 0.00038 0.00042 0.00049 0.00069 -0.00019 0.00001 0.00013 0.00011 0.00012 -0.00153 -0.00154 -0.00154 -0.00041 -0.00061 0.00116 0.00095 0.00029 0.00031 0.00032 0.00049 0.00051 0.00052 0.00060 0.00062 0.00063 -0.00111 -0.00111 -0.00115 -0.00111 -0.00111 -0.00115 -0.00115 -0.00115 -0.00120 0.00010 0.00016 0.00012 0.00035 -0.00016 -0.00009 0.00000 -0.00024 -0.00001 0.00001 -0.00027 0.00008 0.00003 -0.00006 0.00006 0.00005 -0.00006 -0.00004 0.00004 0.00004 -0.00004 0.00001 -0.00003 0.00012 -0.00033 -0.00046 -0.00011 0.00018 -0.00005 -0.00029 0.00025 -0.00012 -0.00006 -0.00002 -0.00015 -0.00007 0.00023 0.00009 -0.00013 -0.00003 -0.00001 0.00012 0.00000 0.00005 0.00004 -0.00029 0.00008 0.00004 0.00015 -0.00002 -0.00023 0.00025 0.00002 -0.00007 0.00013 -0.00010 -0.00010 -0.00010 0.00020 0.00000 -0.00030 0.00003 0.00008 0.00013 0.00007 0.00216 0.00200 0.00201 0.00292 0.00276 0.00277 0.00007 0.00001 -0.00003 -0.00061 -0.00067 -0.00070 0.00021 0.00032 0.00047 0.00061 0.00072 0.00087 0.00052 0.00048 0.00062 0.00042 0.00038 0.00052 -0.00001 -0.00007 0.00010 0.00004 -0.00031 -0.00061 -0.00052 -0.00219 -0.00249 -0.00240 -0.00010 -0.00004 0.00168 0.00174 -0.00027 -0.00033 -0.00029 -0.00014 -0.00021 -0.00017 -0.00034 -0.00041 -0.00037 -0.00275 -0.00285 -0.00293 -0.00287 -0.00296 -0.00305 -0.00279 -0.00288 -0.00297 2.39919 2.80749 2.80268 2.80366 2.77250 2.63530 1.92437 2.77059 2.63353 1.92415 2.91509 2.12096 2.09289 2.08445 2.12476 2.12347 2.08812 2.91811 2.09016 2.09298 2.09107 2.09038 2.08735 1.96960 1.94301 1.90151 2.17024 2.09599 2.01075 2.16206 2.10116 2.01563 1.97893 1.94941 1.86885 1.90713 1.89179 1.86289 1.91411 1.90436 1.93015 1.90336 1.93013 1.88111 1.91498 1.93672 1.89488 1.92688 1.90932 1.88031 1.94700 1.89124 1.92938 1.92634 1.90168 1.86660 2.14174 2.14366 1.99776 1.94286 1.93946 1.93809 1.88062 1.88007 1.87998 -1.19389 0.97007 3.00361 2.94474 -1.17448 0.85906 3.13079 1.04700 -1.01920 -0.98487 -3.06866 1.14832 -3.09636 1.05278 -1.01051 1.00369 -1.13036 3.08953 0.46864 2.55304 -1.66456 -2.54760 -0.46320 1.60239 -3.08325 0.05112 -0.06151 3.07286 -0.50420 1.63569 -2.58118 2.53275 -1.61055 0.45577 3.10218 -0.03218 0.06057 -3.07379 -3.02193 -0.89790 1.14234 1.07443 -3.08472 -1.04449 -0.94942 1.17461 -3.06834 -1.03308 1.06319 -3.12772 -3.13667 -1.04039 1.05187 1.10183 -3.08508 -0.99281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000022 0.006057 0.001303 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.349956e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 10 10 10 9 5 6 7 6 9 19 7 9 20 8 11 12 13 14 15 16 10 17 18 21 22 23 1.2695 1.4856 1.483 1.4834 1.4672 1.3946 1.0183 1.4663 1.3936 1.0182 1.5427 1.1223 1.1075 1.1031 1.1243 1.1237 1.105 1.5442 1.106 1.1075 1.1066 1.1062 1.1046 -DE/DX = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 5 6 6 6 9 7 7 9 2 2 2 8 8 11 2 2 2 3 3 13 2 2 2 4 4 15 5 5 5 10 10 17 1 1 3 8 8 8 21 21 22 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 6 7 7 9 19 19 9 20 20 8 11 12 11 12 12 3 13 14 13 14 14 4 15 16 15 16 16 10 17 18 17 18 18 3 4 4 21 22 23 22 23 23 112.8428 111.3451 108.9752 124.3521 120.0813 115.2105 123.8933 120.3729 115.4938 113.3877 111.6942 107.0858 109.2748 108.3785 106.7303 109.6779 109.1134 110.59 109.0474 110.588 107.7768 109.7181 110.9821 108.5644 110.3999 109.3875 107.7349 111.568 108.3453 110.5439 110.3753 108.9508 106.9541 122.7184 122.8285 114.4518 111.3177 111.14 111.0428 107.7472 107.7127 107.711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 9 9 9 19 19 19 6 6 19 19 9 9 9 20 20 20 7 7 20 20 2 2 2 11 11 11 12 12 12 5 5 5 17 17 17 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 8 11 12 8 11 12 3 13 14 3 13 14 4 15 16 4 15 16 2 13 14 2 13 14 1 4 1 4 2 15 16 2 15 16 1 3 1 3 10 17 18 10 17 18 10 17 18 21 22 23 21 22 23 21 22 -68.5284 55.4665 171.9792 168.554 -67.4511 49.0616 179.3776 59.9882 -58.3946 -56.3938 -175.7832 65.834 -177.4205 60.3013 -57.9248 57.4718 -64.8064 176.9675 26.8211 146.251 -95.4079 -145.9909 -26.5611 91.7801 -176.6568 2.9328 -3.5299 176.0597 -28.8711 93.7529 -147.8613 145.2411 -92.1349 26.2509 177.7474 -1.8418 3.3741 -176.215 -173.1288 -51.4267 65.4679 61.5684 -176.7296 -59.8349 -54.3783 67.3237 -175.7816 -59.0333 61.0797 -179.0373 -179.5534 -59.4403 60.4427 63.2901 -176.5969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.08370000000002 AuxInfo=1/0/N:10,8,5,6,7,9,3,4,2,1/E:(4,5)(7,8)/CRV:6.3,10.1/rA:23O1NNNCCCCC3CHHHHHHHHHHHHH/rB:;;;s2;s2s3;s2s4;s5;s1s3s4;s8;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.029647 0.000000 2.298749 2.387412 0.000000 2.298636 2.387333 2.336758 0.000000 5.467801 1.461288 3.686632 3.686538 0.000000 3.631134 1.462837 1.453436 2.770922 2.405025 0.000000 3.630954 1.462947 2.770878 1.453340 2.405083 2.381739 0.000000 6.261909 2.452375 4.211484 4.839184 1.526579 2.886913 3.758521 0.000000 1.231644 2.814658 1.387324 1.387388 4.241516 2.500916 2.500860 5.086414 0.000000 7.726859 3.802872 5.673583 6.158547 2.516834 4.285716 4.921183 1.520878 6.528603 0.000000 5.805264 2.122222 4.020561 4.015707 1.097973 2.683725 2.676339 2.163721 4.581989 2.746565 0.000000 5.989358 2.099045 4.482334 3.981178 1.097283 3.356194 2.634833 2.145210 4.794091 2.735964 1.767027 0.000000 4.294947 2.139669 2.016747 3.736598 2.738313 1.092030 3.358335 2.596802 3.288794 3.995716 3.131115 3.736147 0.000000 4.064222 2.142225 2.069430 3.194825 2.695065 1.096665 2.690772 3.294147 2.992111 4.465682 2.507056 3.698308 1.782617 0.000000 4.060683 2.139831 3.189505 2.068099 2.694200 2.685652 1.096586 4.123196 2.988305 5.114654 2.497591 3.014232 3.725072 2.529205 0.000000 4.333723 2.118811 3.748816 2.055897 2.693377 3.348854 1.095123 4.086336 3.319836 5.085503 3.075102 2.452317 4.220240 3.717634 1.781421 0.000000 6.256473 2.694544 4.340892 4.955519 2.167333 3.248733 4.047301 1.096605 5.154343 2.147856 3.075132 2.497835 2.840220 3.932775 4.653256 4.255995 0.000000 6.138493 2.758060 3.914612 5.040510 2.188786 2.596639 4.125585 1.093824 5.015168 2.102441 2.535881 3.075094 2.011357 2.886367 4.386555 4.688688 1.767778 0.000000 2.532441 3.290124 1.015627 3.260133 4.490322 2.131362 3.784706 4.771330 2.068637 6.221387 4.798970 5.355972 2.271916 2.605441 4.141709 4.761391 4.857553 4.282452 0.000000 2.533274 3.289246 3.260396 1.015446 4.489283 3.784590 2.130469 5.721916 2.069289 6.984087 4.791165 4.606602 4.748689 4.147469 2.605765 2.322380 5.798810 6.004376 4.107404 0.000000 7.993677 4.131219 5.914239 6.394221 2.779647 4.466391 5.096222 2.169772 6.780336 1.094843 2.556123 3.106078 4.281589 4.373980 5.052879 5.338423 3.066960 2.457713 6.459663 7.217969 0.000000 8.131093 4.120705 6.244946 6.368749 2.778092 4.907986 5.067798 2.168743 6.927661 1.094673 3.102303 2.543078 4.756960 5.155853 5.318143 4.993799 2.507758 3.032145 6.894768 7.089872 1.774734 0.000000 8.379368 4.605755 6.249237 6.992020 3.468407 4.913339 5.845358 2.160384 7.221443 1.094522 3.752964 3.736892 4.400535 5.145986 6.093946 6.051280 2.471617 2.419108 6.666046 7.855421 1.772024 1.771203 0.000000 3.9510148 0.6359102 0.5683754 -9.96330 -9.96158 -9.92778 -9.89687 -9.88654 -0.95828 -0.89890 -0.82423 -0.82305 -0.71827 -0.64868 -0.63890 -0.59929 -0.54674 -0.52176 -0.48084 -0.46459 -0.44581 -0.43914 -0.42307 -0.41470 -0.39794 -0.37874 -0.36158 -0.34680 -0.34269 -0.32905 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.70477 -14.00701 -14.00547 -14.00533 -10.00651 -9.96330 -9.96158 -9.92778 -9.89687 -9.88654 -0.95828 -0.89890 -0.82423 -0.82305 -0.71827 -0.64868 -0.63890 -0.59929 -0.54674 -0.52176 -0.48084 -0.46459 -0.44581 -0.43914 -0.42307 -0.41470 -0.39794 -0.37874 -0.36158 -0.34680 -0.34269 -0.32905 -0.31867 -0.30383 -0.29551 -0.20162 -0.20119 -0.19457 -0.18584 0.02773 0.05077 0.07114 0.07672 0.08245 0.10572 0.11181 0.12050 0.12328 0.13111 0.14347 0.15132 0.16535 0.17040 0.17636 0.18531 0.19598 0.20741 0.21167 0.22283 0.22816 0.23686 0.25984 0.26576 0.27516 0.28553 0.30275 0.30879 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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 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 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 N 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 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 1.13242 0.85931 0.96667 0.83104 1.04660 1.28403 1.08672 0.23176 0.44748 0.39667 1.15940 0.83079 0.83978 0.74746 0.91534 0.90149 1.21063 0.06251 0.01910 0.36324 1.15906 0.83130 0.81838 0.67850 0.95594 0.97150 1.21881 0.07115 0.19890 0.47762 1.15906 0.83131 0.81895 0.67342 0.96453 0.96215 1.22026 0.10127 0.16123 0.48323 1.17429 0.81419 0.73468 0.60672 0.80014 0.92331 0.93323 0.00608 0.14285 0.19682 1.17429 0.81423 0.73930 0.62265 0.81347 0.89008 0.93485 0.06254 0.11344 0.17043 1.17430 0.81422 0.74028 0.61324 0.78335 0.89519 0.95653 0.03762 0.12868 0.19521 1.17423 0.81425 0.72584 0.59713 0.86710 0.89147 0.92650 0.06101 0.14553 0.20030 1.17442 0.81452 0.79066 0.10378 0.87669 0.85926 0.79251 0.08064 0.18814 0.15259 1.17421 0.81435 0.72488 0.67544 0.87909 0.92436 0.92244 0.13798 0.22512 0.21230 0.51976 0.29709 0.51901 0.26015 0.52303 0.24228 0.52204 0.27571 0.52246 0.27459 0.52114 0.24513 0.51558 0.25265 0.52261 0.26792 0.49321 0.17877 0.49314 0.17811 0.51520 0.27500 0.51550 0.27261 0.51529 0.26005 -5.0459 -0.9973 -1.8810 5.4766 -78.7860 -50.6220 -63.1762 -4.7427 -2.2840 -1.2266 -14.5913 13.5727 1.0185 -4.7427 -2.2840 -1.2266 -51.6097 1.6496 2.5501 22.6123 -16.1060 -2.0666 8.1645 0.1667 3.1893 -2.3347 -2460.5209 -306.8481 -118.2938 -64.2307 -35.2469 5.5423 -10.4936 1.8929 1.0677 -378.0495 -373.9505 -83.9689 -8.0896 -2.7576 2.8897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:10,8,5,6,7,9,3,4,2,1/E:(4,5)(7,8)/CRV:6.3,10.1/rA:23O1NNNCCCCC3CHHHHHHHHHHHHH/rB:;;;s2;s2s3;s2s4;s5;s1s3s4;s8;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.063046 0.000000 2.338922 2.411973 0.000000 2.339275 2.412109 2.344349 0.000000 5.542389 1.485575 3.753344 3.739027 0.000000 3.694863 1.483049 1.467224 2.800668 2.473245 0.000000 3.690719 1.483449 2.789302 1.466257 2.451904 2.414700 0.000000 6.386561 2.531109 4.406145 4.931615 1.542745 3.099172 3.835082 0.000000 1.269544 2.826310 1.394587 1.393611 4.294096 2.531173 2.524093 5.207076 0.000000 7.870520 3.885909 5.900955 6.239743 2.552681 4.532875 4.984198 1.544216 6.664578 0.000000 5.973778 2.167757 4.096170 4.145250 1.122320 2.733302 2.801254 2.186954 4.704690 2.809054 0.000000 5.977434 2.097675 4.506545 3.939396 1.107493 3.398574 2.576760 2.164256 4.768849 2.731005 1.789346 0.000000 4.389480 2.118380 2.103779 3.781756 2.719228 1.103074 3.373967 2.744459 3.353046 4.192984 3.063290 3.740979 0.000000 4.248868 2.153230 2.139413 3.263332 2.738547 1.124343 2.727687 3.509373 3.111568 4.734024 2.516953 3.694613 1.799509 0.000000 4.228431 2.158008 3.234912 2.135680 2.732196 2.724431 1.123665 4.221947 3.090393 5.208239 2.610252 2.923732 3.742090 2.554440 0.000000 4.401560 2.113161 3.780578 2.108710 2.667910 3.371793 1.105016 4.038403 3.358570 4.988030 3.148813 2.310120 4.206556 3.736854 1.800038 0.000000 6.230733 2.707297 4.454504 4.935669 2.162755 3.391651 4.031162 1.106042 5.151010 2.190263 3.091752 2.524641 2.969917 4.084855 4.670358 4.124221 0.000000 6.352446 2.848941 4.169153 5.201478 2.192238 2.847706 4.254893 1.107535 5.212585 2.173035 2.528319 3.091176 2.188824 3.164343 4.547934 4.700583 1.778871 0.000000 2.519563 3.301855 1.018329 3.251970 4.559776 2.165070 3.805455 4.975044 2.047359 6.485172 4.894331 5.384077 2.384225 2.751926 4.224783 4.778643 4.961801 4.561279 0.000000 2.525114 3.300882 3.254020 1.018212 4.537041 3.816383 2.167123 5.766476 2.049490 7.011962 4.962522 4.544012 4.778061 4.254766 2.753156 2.393407 5.697014 6.130652 4.071540 0.000000 8.233458 4.233594 6.183400 6.533502 2.813784 4.737664 5.200594 2.202616 6.988369 1.106569 2.610550 3.071154 4.482272 4.673429 5.185153 5.281021 3.116343 2.551014 6.787075 7.331664 0.000000 8.170998 4.172406 6.404628 6.365598 2.827140 5.108298 5.065649 2.200074 6.975380 1.106176 3.202427 2.547839 4.922249 5.370986 5.345541 4.825122 2.544099 3.102009 7.081150 7.017408 1.787274 0.000000 8.556518 4.715288 6.533384 7.103186 3.516946 5.206998 5.933425 2.197652 7.396060 1.104596 3.813098 3.758235 4.662725 5.468530 6.217796 5.970074 2.548179 2.503420 6.993769 7.897738 1.785606 1.785269 0.000000 3.7969019 0.6061582 0.5501297 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= 124 124 125 125 125 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 3741 NPrTT= 18777 LenC2= 3560 LenP2D= 12590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.75D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -475.044039209930 -475.000049283223 0.043989926708 -475.212734350188 -0.212685066965 -475.225463086059 -0.012728735871 -475.284598934060 -0.059135848001 -475.290665494312 -0.006066560252 -475.291005677249 -0.000340182937 -475.291014788812 -0.000009111563 -475.290919695203 0.000095093610 -475.290919812895 -0.000000117693 -475.290919887560 -0.000000074665 -475.290919913144 -0.000000025583 -475.290919916670 -0.000000003527 -475.290919916882 -0.000000000211 -475.290919916919 -0.000000000037 -475.290919916934 -0.000000000016 -475.290919917 16 4.736782882530e+02 -2.234846943910e+03 7.228406719563e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98519316e+00 -3.92363001e-01 -7.40047555e-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 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.052610109 0.010661762 0.008856228 0.000512193 -0.001962705 0.002289451 0.003213968 -0.002146420 -0.000337839 0.000578022 -0.001738518 0.000715301 -0.005399670 0.007336592 0.011441823 0.015461921 0.013001289 0.009172355 0.011926155 -0.002960876 0.009510406 -0.009522730 -0.000614247 -0.001465830 -0.030095919 -0.005743285 -0.003760720 -0.005876603 -0.001630642 0.001510920 -0.003724888 -0.001493438 -0.014358629 0.000081260 -0.005488930 0.003068348 -0.012177907 -0.000555094 0.001088255 -0.009400475 -0.003664903 -0.016774554 -0.008478879 -0.003317547 -0.016634434 -0.008477575 -0.004194634 0.002122112 0.004591779 0.000021891 0.005136736 0.005899735 0.005732574 -0.002390667 0.005157296 -0.000244735 0.002089728 0.005013449 0.002441790 0.001742823 -0.002356698 -0.001173265 -0.006998328 -0.004009314 -0.006210907 0.002411846 -0.005525228 0.003944248 0.001564667 0.052610109 0.009795489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -475.302187226952 -475.302193745728 -0.000006518776 -475.302193690611 0.000000055117 -475.302193783167 -0.000000092557 -475.302193795997 -0.000000012829 -475.302193797331 -0.000000001334 -475.302193797428 -0.000000000098 -475.302193797422 0.000000000006 -475.302193797 8 4.730247177063e+02 -2.216470642980e+03 7.140651154668e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 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 O O O O O O O O O O O O O O O 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 -18.708527 -14.012038 -14.011896 -14.009408 -10.011638 -9.970605 -9.969610 -9.934544 -9.903718 -9.893748 -0.943909 -0.885255 -0.820609 -0.815657 -0.712541 -0.647157 -0.635476 -0.593978 -0.546744 -0.518790 -0.477125 -0.461670 -0.441384 -0.437604 -0.418001 -0.407473 -0.400199 -0.373493 -0.357325 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1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 N 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 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 1.13251 0.85924 0.97007 0.84987 1.01956 1.27948 1.08596 0.25455 0.45984 0.39952 1.15945 0.83080 0.83795 0.76020 0.89933 0.89549 1.20667 0.08395 0.04028 0.38160 1.15908 0.83132 0.81830 0.68451 0.96139 0.97211 1.20160 0.09737 0.19491 0.45371 1.15908 0.83132 0.81865 0.68087 0.97382 0.96472 1.19741 0.12514 0.16675 0.45316 1.17436 0.81422 0.73294 0.61994 0.78652 0.91710 0.91977 0.00592 0.14143 0.19255 1.17435 0.81427 0.73726 0.63620 0.80190 0.88351 0.92013 0.05794 0.12158 0.16956 1.17436 0.81425 0.73821 0.62720 0.77709 0.87734 0.94830 0.04274 0.12008 0.19672 1.17429 0.81427 0.72529 0.60931 0.85388 0.88577 0.91855 0.05830 0.14825 0.19521 1.17449 0.81455 0.79190 0.12619 0.86075 0.84830 0.78716 0.07230 0.18663 0.15472 1.17425 0.81438 0.72386 0.68862 0.86819 0.91591 0.91808 0.14132 0.22281 0.21504 0.51013 0.31269 0.51512 0.27958 0.51794 0.24693 0.51114 0.29498 0.51147 0.29055 0.51674 0.25221 0.51124 0.26357 0.51620 0.28333 0.49133 0.17866 0.49110 0.17804 0.51030 0.28059 0.51049 0.27805 0.51070 0.26510 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 N C C C C C C H H H H H H H H H H H H H -0.310592 -0.095720 -0.374298 -0.370905 -0.304743 -0.316706 -0.316286 -0.383108 0.183011 -0.682462 0.177178 0.205306 0.235131 0.193881 0.197980 0.231045 0.225188 0.200467 0.330010 0.330866 0.209105 0.211452 0.224199 0.00000 -2.07356498e+00 -3.65974159e-01 -7.14844248e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2705 -0.9302 -1.8170 5.6519 -79.1269 -51.0079 -63.5419 -3.7146 -2.8861 -1.8839 -14.5680 13.5510 1.0170 -3.7146 -2.8861 -1.8839 -62.6158 1.2612 2.4794 22.1409 -13.2139 -8.0102 5.2544 -0.9726 4.7158 -4.0354 -2542.9345 -305.6945 -139.1084 -56.8320 -68.2090 7.6950 -10.8207 -8.0963 2.0976 -391.9532 -399.5923 -86.3031 -13.0165 -1.5927 -0.1381 0 -475.3021938 7.123E-9 4.275E-5 -10.830979,10.0748557,0.7561232,-2.7617369,-2.1457735,-1.4006547 C01 [X(C6H13N3O1)] -2.073565 -0.3659742 -0.7148442 @ 0.000084251 0.000015380 0.000024137 -0.000063081 0.000055326 0.000073413 -0.000054330 -0.000008617 0.000023578 -0.000046649 -0.000052922 -0.000045145 -0.000068260 -0.000004769 0.000022996 0.000115238 0.000037027 0.000012589 0.000150909 -0.000023825 0.000007807 0.000023604 -0.000040074 -0.000020951 -0.000193648 -0.000012371 -0.000067842 -0.000009639 0.000009457 -0.000019273 -0.000000061 -0.000003104 -0.000012437 0.000006851 -0.000005528 0.000000865 -0.000007048 -0.000020120 -0.000000313 -0.000000603 0.000001002 -0.000007084 -0.000009594 0.000012782 -0.000010248 -0.000004854 0.000009087 -0.000023305 -0.000008516 0.000022676 0.000006315 0.000011297 0.000000683 -0.000010230 0.000021577 -0.000006206 0.000001547 0.000012037 0.000022580 0.000032708 0.000005987 0.000013109 0.000010025 0.000025676 -0.000006683 -0.000008038 0.000008857 -0.000014890 0.000008885 130.08370000000002 AuxInfo=1/0/N:10,8,5,6,7,9,3,4,2,1/E:(4,5)(7,8)/CRV:6.3,10.1/rA:23O1NNNCCCCC3CHHHHHHHHHHHHH/rB:;;;s2;s2s3;s2s4;s5;s1s3s4;s8;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000074489 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.08370000000002 0 1 AuxInfo=1/0/N:10,8,5,6,7,9,3,4,2,1/E:(4,5)(7,8)/CRV:6.3,10.1/rA:23O1NNNCCCCC3CHHHHHHHHHHHHH/rB:;;;s2;s2s3;s2s4;s5;s1s3s4;s8;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6025.inp" -scrdir="/scratch/" chk=000074489-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 000074489 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 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000195 0.000042 0.008399 0.002913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.521156e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 554.0786073312 126 292 126 39 39 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 0 130.08370000000002 AuxInfo=1/0/N:10,8,5,6,7,9,3,4,2,1/E:(4,5)(7,8)/CRV:6.3,10.1/rA:23O1NNNCCCCC3CHHHHHHHHHHHHH/rB:;;;s2;s2s3;s2s4;s5;s1s3s4;s8;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.063047 0.000000 2.338922 2.411973 0.000000 2.339275 2.412109 2.344349 0.000000 5.542389 1.485575 3.753343 3.739027 0.000000 3.694863 1.483049 1.467224 2.800667 2.473244 0.000000 3.690720 1.483450 2.789302 1.466257 2.451904 2.414700 0.000000 6.386562 2.531109 4.406145 4.931615 1.542745 3.099172 3.835082 0.000000 1.269545 2.826310 1.394588 1.393611 4.294096 2.531173 2.524093 5.207076 0.000000 7.870521 3.885909 5.900955 6.239744 2.552682 4.532875 4.984198 1.544217 6.664579 0.000000 5.973779 2.167757 4.096170 4.145251 1.122320 2.733302 2.801255 2.186953 4.704690 2.809053 0.000000 5.977435 2.097675 4.506544 3.939396 1.107493 3.398574 2.576760 2.164256 4.768849 2.731006 1.789346 0.000000 4.389480 2.118380 2.103779 3.781756 2.719228 1.103075 3.373968 2.744459 3.353046 4.192984 3.063290 3.740979 0.000000 4.248868 2.153229 2.139412 3.263332 2.738547 1.124343 2.727687 3.509373 3.111568 4.734024 2.516953 3.694613 1.799509 0.000000 4.228431 2.158008 3.234911 2.135679 2.732196 2.724430 1.123664 4.221947 3.090393 5.208239 2.610253 2.923732 3.742090 2.554439 0.000000 4.401560 2.113162 3.780578 2.108711 2.667911 3.371794 1.105016 4.038403 3.358570 4.988031 3.148814 2.310120 4.206557 3.736855 1.800038 0.000000 6.230734 2.707297 4.454504 4.935670 2.162756 3.391652 4.031163 1.106043 5.151010 2.190263 3.091752 2.524641 2.969918 4.084855 4.670359 4.124222 0.000000 6.352447 2.848941 4.169154 5.201478 2.192238 2.847707 4.254893 1.107534 5.212585 2.173035 2.528319 3.091176 2.188825 3.164344 4.547934 4.700584 1.778871 0.000000 2.519563 3.301855 1.018329 3.251969 4.559775 2.165070 3.805455 4.975044 2.047358 6.485172 4.894331 5.384077 2.384225 2.751926 4.224783 4.778643 4.961801 4.561279 0.000000 2.525115 3.300883 3.254020 1.018212 4.537041 3.816383 2.167123 5.766476 2.049491 7.011962 4.962522 4.544012 4.778061 4.254766 2.753156 2.393407 5.697014 6.130653 4.071540 0.000000 8.233458 4.233594 6.183400 6.533502 2.813784 4.737665 5.200595 2.202616 6.988370 1.106569 2.610550 3.071154 4.482273 4.673429 5.185154 5.281022 3.116343 2.551014 6.787075 7.331664 0.000000 8.170998 4.172406 6.404628 6.365598 2.827140 5.108298 5.065649 2.200075 6.975380 1.106176 3.202427 2.547839 4.922249 5.370986 5.345542 4.825123 2.544099 3.102009 7.081150 7.017408 1.787274 0.000000 8.556519 4.715288 6.533383 7.103186 3.516946 5.206998 5.933426 2.197652 7.396060 1.104595 3.813097 3.758235 4.662725 5.468530 6.217796 5.970075 2.548179 2.503420 6.993769 7.897738 1.785606 1.785269 0.000000 C6H13N3O 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 0 130.08370000000002 AuxInfo=1/0/N:10,8,5,6,7,9,3,4,2,1/E:(4,5)(7,8)/CRV:6.3,10.1/rA:23O1NNNCCCCC3CHHHHHHHHHHHHH/rB:;;;s2;s2s3;s2s4;s5;s1s3s4;s8;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.7969018 0.6061581 0.5501296 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= 3741 NPrTT= 18777 LenC2= 3560 LenP2D= 12590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.75D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -475.065445559005 -474.976687928035 0.088757630970 -475.217010560635 -0.240322632600 -475.251393937344 -0.034383376709 -475.292687816294 -0.041293878950 -475.301767402291 -0.009079585997 -475.302267414412 -0.000500012121 -475.302272666105 -0.000005251693 -475.302193309477 0.000079356628 -475.302191575613 0.000001733864 -475.302193611612 -0.000002035998 -475.302193647207 -0.000000035595 -475.302193659487 -0.000000012280 -475.302193660151 -0.000000000663 -475.302193660185 -0.000000000035 -475.302193660188 -0.000000000003 -475.302193660 16 4.730247124776e+02 -2.216470611558e+03 7.140650980895e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 402653184 MDV= 370573236 LenX= 370573236 LenY= 370556919 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= 8001 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33081200. 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= 8001 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= 4.71D-15 1.39D-09 XBig12= 1.14D+02 5.78D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.71D-15 1.39D-09 XBig12= 5.76D+01 2.52D+00. 69 vectors produced by pass 2 Test12= 4.71D-15 1.39D-09 XBig12= 2.66D-01 6.96D-02. 69 vectors produced by pass 3 Test12= 4.71D-15 1.39D-09 XBig12= 1.12D-04 1.32D-03. 33 vectors produced by pass 4 Test12= 4.71D-15 1.39D-09 XBig12= 1.18D-08 1.28D-05. 4 vectors produced by pass 5 Test12= 4.71D-15 1.39D-09 XBig12= 5.15D-13 6.50D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 313 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.445 -1.276 84.072 -6.318 -0.653 64.771 166.683 -5.396 141.141 -18.291 -2.027 108.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT614.900S Tue Jun 6 16:07:12 2017 -18.70853 -14.01204 -14.01190 -14.00941 -10.01164 -9.97061 -9.96961 -9.93454 -9.90372 -9.89375 -0.94391 -0.88526 -0.82061 -0.81566 -0.71254 -0.64716 -0.63548 -0.59398 -0.54674 -0.51879 -0.47713 -0.46167 -0.44138 -0.43760 -0.41800 -0.40747 -0.40020 -0.37349 -0.35732 -0.34212 -0.33826 -0.33134 -0.32056 -0.30485 -0.29601 -0.20486 -0.20097 -0.19525 -0.18470 0.01939 0.05204 0.06348 0.07293 0.07929 0.09670 0.10287 0.11199 0.12274 0.12830 0.13427 0.14677 0.15698 0.16240 0.16955 0.17814 0.18173 0.19440 0.20474 0.21691 0.22433 0.23213 0.25131 0.26050 0.26889 0.28137 0.29261 0.30654 0.31424 0.33237 0.34176 0.34764 0.36475 0.36989 0.37998 0.39350 0.41346 0.42406 0.43291 0.46025 0.48420 0.50892 0.54315 0.59441 0.61748 0.64060 0.67412 0.72654 0.77357 0.78391 0.80200 0.81809 0.82182 0.84424 0.85071 0.86409 0.90015 0.93087 0.94146 0.95707 0.98682 1.01041 1.02362 1.06119 1.06433 1.07896 1.11212 1.13370 1.15661 1.21279 1.21849 1.27344 1.30958 1.36158 1.46901 1.51330 1.66795 22.37422 22.47438 22.53540 22.56240 22.60877 22.64828 31.45843 31.48595 31.51905 41.56987 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 N C C C C C C H H H H H H H H H H H H H -0.310590 -0.095736 -0.374293 -0.370902 -0.304722 -0.316705 -0.316283 -0.383112 0.183004 -0.682457 0.177169 0.205301 0.235132 0.193885 0.197976 0.231046 0.225188 0.200466 0.330009 0.330866 0.209104 0.211451 0.224199 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N N C C C C C C -0.310590 -0.095736 -0.044284 -0.040035 0.077748 0.112312 0.112740 0.042543 0.183004 -0.037702 0.00000 -2.07995979e+00 3.70856719e-01 6.93430641e-01 1.13445440e+02 -1.27588872e+00 8.40715198e+01 -6.31828394e+00 -6.53463973e-01 6.47706412e+01 -10.0534 -1.2870 -0.0009 -0.0009 -0.0005 5.3297 56.2721 69.4922 94.5127 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 56.2495 69.2680 94.4751 116.3006 150.3508 220.5706 239.5489 289.5898 326.0148 362.4610 409.5928 442.6721 494.2444 521.0390 572.5303 703.4496 730.5527 755.0279 814.7084 880.1919 901.0224 925.7446 1011.7792 1022.6101 1042.9417 1071.6707 1113.3326 1121.4305 1154.0655 1162.8831 1180.3586 1216.4032 1247.5488 1275.7515 1284.4613 1302.9275 1320.1900 1363.6021 1377.6378 1394.0145 1402.7770 1416.9401 1460.1382 1469.1639 1475.3169 1479.3989 1486.9714 1492.9482 1499.0926 1665.6880 2796.2445 2809.5702 2840.8082 2976.4391 2986.7289 3011.4661 3029.1925 3043.8779 3050.1894 3075.1124 3080.7915 3599.2899 3602.7225 4.5745 1.6709 2.4231 2.8583 4.5197 1.2374 2.1396 3.6113 2.3895 2.9593 1.3422 4.8902 1.1826 3.8050 5.4917 8.5131 3.6898 1.1205 5.7893 1.2327 1.8887 3.1520 1.6183 2.2339 3.0300 2.2321 2.2170 1.9969 2.9121 2.1350 2.6403 1.1600 1.2834 1.2563 1.3468 1.2128 1.5587 1.5018 1.6888 1.2260 1.3329 1.4730 1.7845 1.1374 1.0626 1.0428 1.0795 1.2734 1.1089 4.7964 1.0724 1.0713 1.0702 1.0359 1.0631 1.0853 1.0879 1.0983 1.0894 1.1014 1.0992 1.0770 1.0789 0.0085 0.0047 0.0127 0.0228 0.0602 0.0355 0.0723 0.1784 0.1496 0.2291 0.1327 0.5646 0.1702 0.6086 1.0606 2.4820 1.1603 0.3763 2.2640 0.5627 0.9034 1.5916 0.9761 1.3764 1.9418 1.5104 1.6191 1.4796 2.2851 1.7011 2.1674 1.0113 1.1769 1.2047 1.3092 1.2131 1.6006 1.6452 1.8884 1.4037 1.5453 1.7424 2.2416 1.4464 1.3627 1.3446 1.4063 1.6723 1.4683 7.8407 4.9402 4.9825 5.0887 5.4073 5.5874 5.7989 5.8814 5.9956 5.9718 6.1363 6.1467 8.2203 8.2507 0.8514 0.2780 0.1770 0.9825 2.7778 1.2007 4.1194 1.4881 2.9650 6.0521 5.3389 17.5861 207.7812 23.1779 0.4255 66.9654 6.5307 9.8395 10.8685 0.6570 10.4256 20.5357 10.8972 4.5136 6.4932 18.0931 29.0538 5.6596 4.6967 129.1140 0.8244 0.5026 5.1656 12.9386 40.1785 24.7296 40.2563 34.3829 6.1168 19.6827 6.1358 41.3696 109.8230 12.7097 4.9159 14.0999 13.0477 58.3875 3.2810 507.1399 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