Gaussian 09 GINC-KIMIK2156 CBGUSER 000153443 EM64L-G09RevD.01 1-Sep-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 130.0804 0 1 AuxInfo=1/0/N:10,9,6,4,7,5,8,3,1,2/CRV:1.3,5.3,7.3,10.1/rA:23OO1NCCCC3C3CC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s1s2s5;s7;s7;s4;s4;s5;s6;s6;s3;s3;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25869.inp" -scrdir="/scratch/" chk=000153443.chk nprocshared=12 mem=21GB #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 000153443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 9 9 9 10 10 8 23 8 5 16 17 5 6 11 12 8 13 7 14 15 9 10 18 19 20 21 22 1.3573 0.981 1.2249 1.4658 1.0192 1.0192 1.5343 1.5371 1.0989 1.0978 1.5187 1.0945 1.5116 1.0978 1.0974 1.5018 1.3424 1.0953 1.0949 1.0944 1.085 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 16 5 5 5 6 6 11 3 3 3 4 4 8 4 4 4 7 7 14 6 6 9 1 1 2 7 7 7 18 18 19 7 7 21 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 23 16 17 17 6 11 12 11 12 12 4 8 13 8 13 13 7 14 15 14 15 15 9 10 10 2 5 5 18 19 20 19 20 20 21 22 22 111.8981 110.1937 109.8966 106.694 114.7131 109.8961 109.301 108.5228 108.8772 105.0854 109.2304 106.9474 109.1489 111.0715 112.1744 108.1142 115.0153 108.3673 109.0674 108.1459 110.4128 105.3677 117.293 121.5339 121.1391 122.6799 112.5154 124.7932 112.0948 110.2959 110.6492 107.5269 107.5428 108.5948 121.3663 121.4233 117.2101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 16 16 16 17 17 17 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 3 3 4 4 13 13 4 4 14 14 15 15 6 6 6 10 10 10 6 6 9 9 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 2 5 4 8 13 4 8 13 3 8 13 3 8 13 3 8 13 7 14 15 7 14 15 7 14 15 1 2 1 2 1 2 9 10 9 10 9 10 18 19 20 18 19 20 21 22 21 22 -0.4826 -179.2975 -59.8126 60.4766 177.2124 -177.1109 -56.8217 59.9141 -63.4156 178.8582 57.7378 59.1642 -58.562 -179.6824 173.9995 56.2733 -64.8471 -57.7794 -178.9145 66.8676 178.9026 57.7675 -56.4505 65.034 -56.1011 -170.319 175.1988 -3.5865 -65.6966 115.5181 57.7806 -121.0048 -63.0085 119.0899 58.2472 -119.6544 173.0525 -4.8491 -174.1048 -54.3248 65.8537 3.8055 123.5856 -116.236 -1.2039 178.9935 -179.025 1.1723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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= 3580 LenP2D= 12650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.26D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00299 0.00372 0.00449 0.00625 0.00748 0.01443 0.02224 0.02704 0.02925 0.03186 0.03671 0.03837 0.04196 0.04718 0.04762 0.05412 0.05660 0.06333 0.07122 0.07238 0.08104 0.09371 0.12033 0.12852 0.15316 0.15945 0.16000 0.16003 0.16008 0.16052 0.16256 0.16451 0.18421 0.18816 0.21621 0.21926 0.23525 0.24777 0.25253 0.25768 0.28620 0.28908 0.30372 0.31770 0.32233 0.33780 0.33895 0.33945 0.33992 0.34085 0.34213 0.34249 0.34434 0.35365 0.35434 0.38554 0.44069 0.44732 0.48268 0.51136 0.59639 0.88154 RFO step: Lambda=-1.40288085D-07. 1 2 3 0.00189573 0.00000211 0.00000000 0.00000193 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.65429 1.88226 2.36424 2.77158 1.94055 1.93680 2.94490 2.93457 2.09416 2.08871 2.90695 2.09035 2.88139 2.09751 2.08642 2.87232 2.57201 2.08533 2.09366 2.09299 2.07195 2.07276 1.91086 1.96792 1.98758 1.93688 1.94553 1.89604 1.90696 1.90699 1.93356 1.87296 1.93483 1.97182 1.89731 1.90481 1.87256 1.87906 1.98326 1.88341 1.88303 1.90746 1.91990 1.88397 2.03929 2.11781 2.12609 2.12873 1.94749 2.20682 1.94848 1.93375 1.94483 1.88933 1.88135 1.86278 2.11718 2.12463 2.04134 -0.00927 3.11549 -1.25945 0.88489 2.96952 2.79664 -1.34220 0.74242 -1.15545 2.94508 0.91381 0.94675 -1.23591 3.01601 2.98488 0.80222 -1.22905 -1.14957 3.01553 0.98406 3.03786 0.91978 -1.11170 0.97798 -1.14010 3.11161 2.86240 -0.29695 -1.25984 1.86400 0.76729 -2.39206 -1.14805 1.99212 0.95655 -2.18647 3.02203 -0.12098 -3.07648 -0.96926 1.10202 0.06655 2.17377 -2.03814 0.00035 3.13340 3.14045 -0.00969 -0.00002 -0.00001 0.00008 0.00011 0.00001 0.00002 0.00006 0.00003 -0.00001 0.00001 -0.00013 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00032 0.00003 0.00020 0.00010 0.00009 0.00013 -0.00008 0.00003 -0.00001 -0.00004 -0.00016 0.00007 0.00011 -0.00004 0.00002 0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00016 -0.00066 -0.00037 -0.00037 -0.00021 0.00013 -0.00006 0.00004 0.00007 0.00004 -0.00023 -0.00008 0.00001 0.00029 -0.00006 0.00007 0.00007 0.00022 -0.00014 -0.00005 -0.00016 0.00007 0.00015 -0.00011 -0.00003 0.00004 0.00024 -0.00028 -0.00008 0.00003 0.00002 0.00005 0.00003 -0.00004 0.00005 0.00000 -0.00005 0.00000 0.00012 0.00147 0.00163 0.00167 0.00290 0.00306 0.00310 -0.00071 -0.00066 -0.00086 -0.00070 -0.00066 -0.00085 -0.00062 -0.00057 -0.00077 -0.00003 -0.00017 -0.00030 -0.00009 -0.00022 -0.00035 -0.00020 -0.00034 -0.00046 -0.00075 -0.00062 -0.00087 -0.00074 -0.00075 -0.00062 0.00055 0.00109 0.00084 0.00138 0.00080 0.00134 0.00031 0.00033 0.00032 -0.00024 -0.00022 -0.00023 -0.00023 -0.00061 0.00034 -0.00004 -0.00002 0.00000 0.00004 0.00032 0.00008 0.00002 0.00021 0.00002 -0.00003 0.00007 -0.00034 -0.00007 -0.00007 0.00001 -0.00002 -0.00007 -0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00017 0.00019 0.00013 -0.00015 -0.00006 0.00000 0.00011 0.00009 -0.00006 -0.00008 -0.00013 0.00024 0.00021 -0.00042 -0.00018 0.00027 0.00012 -0.00008 -0.00015 0.00002 0.00013 -0.00005 0.00006 -0.00004 -0.00002 -0.00014 0.00011 0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00004 0.00004 0.00002 0.00003 -0.00004 -0.00034 -0.00054 0.00069 0.00022 0.00086 0.00061 0.00014 0.00078 -0.00053 -0.00045 -0.00046 -0.00046 -0.00038 -0.00039 -0.00049 -0.00041 -0.00042 -0.00024 -0.00029 -0.00010 -0.00026 -0.00031 -0.00012 -0.00019 -0.00023 -0.00005 -0.00192 -0.00213 -0.00223 -0.00244 -0.00251 -0.00272 0.00077 0.00081 0.00076 0.00080 0.00079 0.00082 0.00037 0.00036 0.00041 0.00033 0.00032 0.00037 -0.00029 0.00014 -0.00025 0.00018 -0.00034 0.00003 0.00024 0.00042 0.00017 0.00015 0.00012 0.00006 -0.00005 0.00003 -0.00050 -0.00001 0.00004 -0.00003 0.00000 -0.00007 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00047 -0.00024 -0.00052 -0.00027 0.00013 0.00005 0.00013 0.00001 -0.00004 -0.00036 0.00016 0.00022 -0.00012 -0.00024 0.00034 0.00019 0.00013 -0.00029 -0.00003 -0.00003 0.00002 0.00021 -0.00016 -0.00005 -0.00010 0.00035 -0.00026 -0.00007 0.00005 0.00002 0.00002 -0.00001 0.00000 0.00007 0.00002 -0.00009 -0.00035 -0.00042 0.00216 0.00185 0.00253 0.00351 0.00320 0.00388 -0.00124 -0.00111 -0.00132 -0.00116 -0.00104 -0.00124 -0.00111 -0.00098 -0.00119 -0.00028 -0.00046 -0.00040 -0.00035 -0.00053 -0.00047 -0.00039 -0.00057 -0.00051 -0.00267 -0.00274 -0.00310 -0.00318 -0.00327 -0.00334 0.00132 0.00190 0.00160 0.00218 0.00159 0.00217 0.00068 0.00069 0.00073 0.00010 0.00010 0.00014 -0.00051 -0.00047 0.00010 0.00014 2.65395 1.88229 2.36448 2.77200 1.94072 1.93695 2.94503 2.93463 2.09411 2.08874 2.90645 2.09034 2.88143 2.09748 2.08642 2.87225 2.57202 2.08532 2.09367 2.09297 2.07194 2.07279 1.91087 1.96745 1.98733 1.93636 1.94526 1.89617 1.90701 1.90712 1.93357 1.87292 1.93447 1.97198 1.89752 1.90469 1.87233 1.87940 1.98345 1.88354 1.88275 1.90743 1.91987 1.88399 2.03950 2.11765 2.12604 2.12863 1.94785 2.20657 1.94841 1.93380 1.94484 1.88935 1.88134 1.86278 2.11725 2.12465 2.04125 -0.00962 3.11506 -1.25729 0.88674 2.97204 2.80015 -1.33900 0.74630 -1.15669 2.94397 0.91249 0.94559 -1.23694 3.01476 2.98377 0.80124 -1.23024 -1.14985 3.01508 0.98366 3.03751 0.91925 -1.11217 0.97759 -1.14067 3.11109 2.85973 -0.29969 -1.26294 1.86082 0.76402 -2.39540 -1.14673 1.99402 0.95814 -2.18429 3.02362 -0.11882 -3.07580 -0.96857 1.10274 0.06664 2.17387 -2.03800 -0.00016 3.13293 3.14055 -0.00955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000024 0.008285 0.001896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.632309e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 9 9 9 10 10 8 23 8 5 16 17 5 6 11 12 8 13 7 14 15 9 10 18 19 20 21 22 1.4046 0.996 1.2511 1.4667 1.0269 1.0249 1.5584 1.5529 1.1082 1.1053 1.5383 1.1062 1.5248 1.11 1.1041 1.52 1.361 1.1035 1.1079 1.1076 1.0964 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 5 5 16 5 5 5 6 6 11 3 3 3 4 4 8 4 4 4 7 7 14 6 6 9 1 1 2 7 7 7 18 18 19 7 7 21 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 23 16 17 17 6 11 12 11 12 12 4 8 13 8 13 13 7 14 15 14 15 15 9 10 10 2 5 5 18 19 20 19 20 20 21 22 22 109.4842 112.7535 113.8798 110.9751 111.4706 108.6351 109.261 109.2624 110.7846 107.3128 110.8576 112.9767 108.7077 109.1378 107.29 107.6624 113.6324 107.9113 107.8899 109.2895 110.0023 107.9437 116.8427 121.3415 121.8158 121.9672 111.5831 126.4417 111.6396 110.7956 111.4303 108.2506 107.7932 106.7295 121.3057 121.7323 116.9603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 16 16 16 17 17 17 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 3 3 4 4 13 13 4 4 14 14 15 15 6 6 6 10 10 10 6 6 9 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 2 5 4 8 13 4 8 13 3 8 13 3 8 13 3 8 13 7 14 15 7 14 15 7 14 15 1 2 1 2 1 2 9 10 9 10 9 10 18 19 20 18 19 20 21 22 21 -0.531 178.5042 -72.161 50.7007 170.1408 160.2359 -76.9025 42.5376 -66.2025 168.7406 52.3573 54.2446 -70.8123 172.8044 171.0209 45.9641 -70.4192 -65.8654 172.7774 56.3824 174.0566 52.6994 -63.6955 56.034 -65.3231 178.2819 164.0034 -17.014 -72.1835 106.7991 43.9623 -137.0551 -65.7783 114.14 54.806 -125.2757 173.1498 -6.9319 -176.2694 -55.5345 63.141 3.8128 124.5476 -116.7769 0.0202 179.5306 179.9345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:10,9,6,4,7,5,8,3,1,2/CRV:1.3,5.3,7.3,10.1/rA:23OO1NCCCC3C3CC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s1s2s5;s7;s7;s4;s4;s5;s6;s6;s3;s3;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266765 0.000000 3.622359 2.675429 0.000000 2.975351 3.459989 2.446268 0.000000 2.393169 2.435108 1.465788 1.534337 0.000000 4.390419 4.821202 3.034763 1.537109 2.586292 0.000000 4.798373 5.546446 3.692191 2.571499 3.118160 1.511586 0.000000 1.357313 1.224939 2.398452 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13229 0.85944 0.95145 0.86467 1.14465 1.07005 1.26374 0.34096 0.26125 0.50717 1.13248 0.85922 0.97435 0.83276 1.14594 1.23719 1.01728 0.25696 0.39356 0.37330 1.15937 0.83103 0.84198 0.78408 1.17717 0.93745 0.95630 0.47637 0.22229 0.13973 1.17427 0.81418 0.72692 0.62534 0.86976 0.93168 0.87148 0.08567 0.22511 0.12456 1.17430 0.81407 0.73498 0.57117 0.87359 0.80868 0.94096 0.05230 0.02331 0.21000 1.17424 0.81416 0.72404 0.67445 0.85658 0.93722 0.89519 0.08399 0.20421 0.15531 1.17447 0.81406 0.76304 0.31832 0.80399 0.90338 0.84963 0.07052 -0.19839 -0.04769 1.17463 0.81381 0.81391 0.21505 0.94736 0.79781 0.71018 0.12384 0.10907 0.17668 1.17417 0.81429 0.72555 0.72390 0.92765 0.89035 0.92964 0.23507 0.16261 0.24627 1.17440 0.81419 0.75025 0.60420 0.82754 0.93865 0.87278 0.26849 0.24793 0.25107 0.51678 0.26968 0.51653 0.24885 0.51509 0.20682 0.51587 0.28257 0.51449 0.24457 0.50711 0.23099 0.50891 0.21494 0.51383 0.25651 0.51327 0.26348 0.51399 0.25497 0.51783 0.24471 0.51967 0.25925 0.47829 0.14211 0.4242 -1.9511 -0.3839 2.0333 -64.7261 -59.9323 -57.9178 -3.1552 0.4306 -0.5606 -3.8674 0.9264 2.9409 -3.1552 0.4306 -0.5606 13.9416 -0.9163 0.8350 21.2541 -31.2860 8.0589 7.0368 2.8082 -0.2916 -1.2599 -1817.7556 -470.4852 -236.0395 -104.5793 -5.0197 -26.7115 -1.8494 9.5982 0.2978 -299.9083 -302.8951 -114.7514 -4.0710 8.2914 5.0782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,9,6,4,7,5,8,3,1,2/CRV:1.3,5.3,7.3,10.1/rA:23OO1NCCCC3C3CC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s1s2s5;s7;s7;s4;s4;s5;s6;s6;s3;s3;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323545 0.000000 3.718008 2.895227 0.000000 3.046373 3.440091 2.491420 0.000000 2.434913 2.493591 1.466657 1.558375 0.000000 4.355801 4.854188 3.063577 1.552909 2.571308 0.000000 4.549508 5.569295 3.829466 2.575810 3.142538 1.524765 0.000000 1.404588 1.251105 2.505758 2.523230 1.538289 3.904180 4.437346 0.000000 4.558071 6.096238 4.977895 3.210825 3.942843 2.593873 1.519964 4.882788 0.000000 5.281402 6.154575 4.035372 3.588899 3.686538 2.517186 1.361049 5.070385 2.518727 0.000000 3.585775 3.399597 2.688275 1.108180 2.181803 2.185183 3.514568 2.837686 4.166528 4.506267 0.000000 2.642476 3.659973 3.430908 1.105299 2.187832 2.202585 2.818005 2.642802 2.885856 4.005031 1.782909 0.000000 2.559283 3.244390 2.101284 2.162591 1.106163 2.714637 2.700927 2.149997 3.448276 3.015536 3.072790 2.556548 0.000000 5.053799 5.576643 3.999350 2.168806 3.511735 1.109952 2.162186 4.686199 2.818489 3.257627 2.444932 2.549516 3.757691 0.000000 4.942882 5.006652 2.672595 2.164234 2.753847 1.104086 2.166933 4.218661 3.522958 2.616719 2.514201 3.091984 2.974663 1.790559 0.000000 4.055174 2.683937 1.026893 2.832407 2.090601 3.589438 4.611149 2.697488 5.711406 4.944808 2.613765 3.765137 2.978554 4.348883 3.165896 0.000000 4.057511 3.184256 1.024911 3.391728 2.102039 3.855255 4.346552 2.905693 5.515343 4.270521 3.696140 4.246365 2.351658 4.865042 3.402514 1.690693 0.000000 5.194841 6.877711 5.719055 4.214767 4.722107 3.539544 2.182907 5.636171 1.103509 2.648657 5.217739 3.898131 4.026516 3.814962 4.338130 6.542738 6.114162 0.000000 5.236428 6.699600 5.620998 3.570243 4.627530 2.845737 2.175669 5.540740 1.107919 3.269608 4.330530 3.175055 4.329661 2.618213 3.818033 6.236755 6.279226 1.791923 0.000000 3.659042 5.433404 4.845250 2.951686 3.583877 2.911161 2.183382 4.211448 1.107565 3.233569 3.923775 2.321618 3.136705 3.225625 3.922603 5.525385 5.389476 1.786448 1.777816 0.000000 5.675510 6.147916 3.656971 3.821485 3.726287 2.748255 2.146023 5.204125 3.525603 1.096429 4.587905 4.486902 3.191213 3.554886 2.382726 4.541515 3.784236 3.743491 4.198704 4.173508 0.000000 5.802130 6.910787 4.953810 4.515806 4.518652 3.529082 2.150794 5.780891 2.762657 1.096858 5.498223 4.770269 3.676661 4.186962 3.711671 5.910962 5.058901 2.427906 3.568253 3.503959 1.869687 0.000000 0.996049 2.402330 4.457992 3.904876 3.303884 5.291349 5.533380 1.974403 5.458088 6.272775 4.279385 3.445798 3.506531 5.930730 5.867932 4.649846 4.741498 6.070425 6.086023 4.495100 6.656427 6.766292 0.000000 2.1040411 0.7291447 0.6340823 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 3582 LenP2D= 12628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.37D-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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -478.801120676261 -478.812066167232 -0.010945490971 -479.020211070026 -0.208144902794 -478.869608732603 0.150602337423 -479.084384049661 -0.214775317059 -479.105117916328 -0.020733866667 -479.105605667196 -0.000487750868 -479.105656126946 -0.000050459750 -479.105664495777 -0.000008368832 -479.105665835626 -0.000001339849 -479.105554164875 0.000111670752 -479.105554325118 -0.000000160243 -479.105554321775 0.000000003342 -479.105554345047 -0.000000023272 -479.105554346257 -0.000000001210 -479.105554346373 -0.000000000116 -479.105554346396 -0.000000000023 -479.105554346391 0.000000000005 -479.105554346 18 4.773614336418e+02 -2.209249896529e+03 7.077177406848e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104621. IVT= 68492 IEndB= 68492 NGot= 2818572288 MDV= 2786491796 LenX= 2786491796 LenY= 2786475479 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. 1.66911924e-01 -7.67618124e-01 -1.51051203e-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 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011519627 -0.028483888 0.002245605 0.037963727 0.021298164 -0.003648329 -0.012306991 0.007545406 0.005655248 -0.004801386 -0.013950660 -0.001618560 0.005521151 0.015719377 -0.008548892 -0.001619350 0.007148083 0.000133887 0.002805192 -0.002909385 -0.005349802 -0.023123273 -0.008743819 0.002343170 -0.000662210 -0.001215568 0.001969455 -0.004047322 0.009588768 0.006378393 0.004647875 0.004428703 -0.003817538 0.001430391 -0.006160215 0.001704568 -0.006903567 -0.003659595 0.003369341 -0.001288398 -0.005352487 -0.007766765 0.000457756 0.004932071 0.003635507 0.001955428 0.003577048 -0.009039882 0.001095717 0.006556164 0.008504745 -0.003241592 0.000073258 0.004472424 -0.000765480 -0.005574049 -0.006758892 0.006511651 -0.006866028 -0.000117221 0.001575377 0.007331316 0.000056178 -0.005304825 -0.001341345 0.006109276 0.011619757 -0.003941317 0.000088085 0.037963727 0.008947920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -479.116150559752 -479.116234289719 -0.000083729967 -479.116233175840 0.000001113879 -479.116234897044 -0.000001721205 -479.116215090254 0.000019806791 -479.116215076111 0.000000014143 -479.116215197496 -0.000000121385 -479.116215225219 -0.000000027723 -479.116215241946 -0.000000016727 -479.116215242143 -0.000000000196 -479.116215242197 -0.000000000054 -479.116215242194 0.000000000003 -479.116215242 12 4.767619289745e+02 -2.197054930455e+03 7.020546244006e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104621. IVT= 68492 IEndB= 68492 NGot= 2818572288 MDV= 2786491796 LenX= 2786491796 LenY= 2786475479 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. (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 -18.813472 -18.770629 -13.980339 -10.034625 -9.947941 -9.908397 -9.902967 -9.891391 -9.886573 -9.879553 -1.018059 -0.938789 -0.816202 -0.734657 -0.687208 -0.636572 -0.612510 -0.565218 -0.530674 -0.468686 -0.463579 -0.443245 -0.420909 -0.407626 -0.397970 -0.390983 -0.382908 -0.367294 -0.348614 -0.342364 -0.325824 -0.317333 -0.315789 -0.291943 -0.282805 -0.277548 -0.236730 -0.211239 -0.190197 -0.054175 -0.013906 0.032725 0.062340 0.094425 0.106657 0.115440 0.122764 0.127405 0.137120 0.144086 0.151108 0.158166 0.163031 0.173758 0.181727 0.189762 0.200131 0.205848 0.219123 0.229206 0.250093 0.262976 0.274553 0.278180 0.290293 0.305685 0.318432 0.335555 0.349953 0.362716 0.373907 0.380069 0.405794 0.414155 0.441749 0.450474 0.458198 0.478013 0.489986 0.509279 0.532457 0.547788 0.553616 0.585473 0.595857 0.604041 0.636675 0.659087 0.679375 0.734105 0.737808 0.808309 0.819184 0.847390 0.861907 0.898138 0.915415 0.935189 0.982006 0.986047 1.003404 1.042279 1.055910 1.077480 1.121641 1.126807 1.156576 1.180535 1.216840 1.221816 1.241906 1.338333 1.381457 1.431841 1.588923 1.684940 22.373237 22.441854 22.580688 22.624025 22.639754 22.680649 22.706294 31.473263 41.451857 41.523500 29.116246 29.117251 22.049406 15.956739 15.958618 15.957900 15.957520 15.957066 15.956262 15.955966 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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0 -479.1162152 5.778E-9 4.86E-5 -5.0625968,3.0969398,1.965657,-1.0751437,1.3586244,0.8186559 C01 [X(C7H13N1O2)] -0.059655 -0.4442206 0.1037102 @ 0.000032724 0.000013288 0.000010264 0.000072309 0.000019506 -0.000023791 -0.000063900 0.000068418 0.000011747 0.000029851 0.000007579 -0.000090319 0.000193218 -0.000085658 0.000124525 -0.000076368 -0.000005676 0.000035808 0.000032651 -0.000068617 -0.000027998 -0.000231674 -0.000006021 0.000001246 0.000006569 0.000011031 -0.000006356 -0.000006066 0.000031515 -0.000009657 -0.000012038 -0.000011945 0.000005028 0.000009225 -0.000011224 -0.000008423 -0.000040664 -0.000015529 -0.000033813 -0.000000148 0.000016076 0.000007846 0.000020809 0.000004076 0.000000486 -0.000000387 0.000020052 -0.000008372 0.000038054 0.000031272 -0.000003242 0.000003725 -0.000004744 -0.000009049 0.000005720 -0.000004967 0.000005687 -0.000000025 -0.000005114 0.000001626 -0.000003947 -0.000009753 0.000019750 -0.000008911 -0.000001848 0.000011312 -0.000000726 0.000008281 -0.000014304 130.0804 AuxInfo=1/0/N:10,9,6,4,7,5,8,3,1,2/CRV:1.3,5.3,7.3,10.1/rA:23OO1NCCCC3C3CC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s1s2s5;s7;s7;s4;s4;s5;s6;s6;s3;s3;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000153443 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:10,9,6,4,7,5,8,3,1,2/CRV:1.3,5.3,7.3,10.1/rA:23OO1NCCCC3C3CC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s1s2s5;s7;s7;s4;s4;s5;s6;s6;s3;s3;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22234.inp" -scrdir="/scratch/" chk=000153443-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000153443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000234 0.000055 0.086592 0.026823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.162894e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 539.1221339108 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 0 130.0804 AuxInfo=1/0/N:10,9,6,4,7,5,8,3,1,2/CRV:1.3,5.3,7.3,10.1/rA:23OO1NCCCC3C3CC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s1s2s5;s7;s7;s4;s4;s5;s6;s6;s3;s3;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323545 0.000000 3.718008 2.895228 0.000000 3.046373 3.440091 2.491420 0.000000 2.434913 2.493591 1.466657 1.558376 0.000000 4.355802 4.854187 3.063577 1.552909 2.571308 0.000000 4.549509 5.569295 3.829466 2.575810 3.142538 1.524765 0.000000 1.404588 1.251104 2.505758 2.523230 1.538289 3.904180 4.437346 0.000000 4.558071 6.096238 4.977895 3.210826 3.942843 2.593874 1.519965 4.882788 0.000000 5.281403 6.154576 4.035373 3.588900 3.686539 2.517187 1.361049 5.070385 2.518728 0.000000 3.585776 3.399597 2.688276 1.108180 2.181803 2.185183 3.514568 2.837686 4.166528 4.506267 0.000000 2.642476 3.659972 3.430909 1.105300 2.187833 2.202586 2.818006 2.642803 2.885856 4.005032 1.782909 0.000000 2.559283 3.244390 2.101285 2.162591 1.106164 2.714638 2.700928 2.149997 3.448276 3.015537 3.072791 2.556549 0.000000 5.053799 5.576643 3.999350 2.168806 3.511735 1.109951 2.162186 4.686199 2.818489 3.257627 2.444931 2.549517 3.757690 0.000000 4.942882 5.006653 2.672595 2.164235 2.753848 1.104086 2.166934 4.218662 3.522959 2.616719 2.514201 3.091985 2.974664 1.790558 0.000000 4.055174 2.683938 1.026893 2.832407 2.090602 3.589437 4.611148 2.697488 5.711406 4.944808 2.613765 3.765137 2.978554 4.348882 3.165896 0.000000 4.057511 3.184256 1.024911 3.391728 2.102039 3.855255 4.346552 2.905693 5.515343 4.270521 3.696141 4.246366 2.351659 4.865042 3.402515 1.690693 0.000000 5.194841 6.877711 5.719055 4.214768 4.722107 3.539544 2.182907 5.636171 1.103508 2.648657 5.217739 3.898131 4.026516 3.814962 4.338130 6.542738 6.114163 0.000000 5.236429 6.699600 5.620998 3.570243 4.627530 2.845737 2.175669 5.540741 1.107920 3.269608 4.330530 3.175056 4.329661 2.618214 3.818034 6.236756 6.279227 1.791923 0.000000 3.659043 5.433404 4.845250 2.951686 3.583878 2.911161 2.183382 4.211449 1.107564 3.233569 3.923775 2.321618 3.136705 3.225625 3.922603 5.525385 5.389476 1.786448 1.777816 0.000000 5.675510 6.147916 3.656971 3.821485 3.726286 2.748255 2.146022 5.204125 3.525603 1.096428 4.587905 4.486902 3.191213 3.554885 2.382725 4.541515 3.784236 3.743490 4.198704 4.173507 0.000000 5.802131 6.910788 4.953810 4.515807 4.518652 3.529083 2.150794 5.780892 2.762658 1.096858 5.498223 4.770269 3.676662 4.186962 3.711671 5.910962 5.058901 2.427906 3.568254 3.503959 1.869687 0.000000 0.996048 2.402329 4.457992 3.904876 3.303884 5.291349 5.533379 1.974403 5.458087 6.272775 4.279385 3.445798 3.506531 5.930729 5.867933 4.649846 4.741497 6.070425 6.086023 4.495100 6.656426 6.766292 0.000000 C7H13NO2 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 0 130.0804 AuxInfo=1/0/N:10,9,6,4,7,5,8,3,1,2/CRV:1.3,5.3,7.3,10.1/rA:23OO1NCCCC3C3CC3HHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s1s2s5;s7;s7;s4;s4;s5;s6;s6;s3;s3;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1040405 0.7291447 0.6340822 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= 3582 LenP2D= 12628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.37D-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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -478.820968036826 -478.804578070112 0.016389966715 -479.011893188050 -0.207315117938 -478.807460790799 0.204432397251 -479.089757509263 -0.282296718464 -479.115375363943 -0.025617854679 -479.116045725292 -0.000670361349 -479.116106859280 -0.000061133989 -479.116118461233 -0.000011601953 -479.116120363345 -0.000001902112 -479.116174318099 -0.000053954754 -479.116174449403 -0.000000131304 -479.116174442484 0.000000006919 -479.116174463634 -0.000000021150 -479.116174465355 -0.000000001721 -479.116174465555 -0.000000000201 -479.116174465589 -0.000000000034 -479.116174465589 0.000000000001 -479.116174466 18 4.767620413375e+02 -2.197054883627e+03 7.020545339128e+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= 939524096 MDV= 907444148 LenX= 907444148 LenY= 907427831 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33085224. 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= 1.06D+02 4.89D+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= 5.62D+01 2.57D+00. 69 vectors produced by pass 2 Test12= 4.71D-15 1.39D-09 XBig12= 1.18D-01 4.55D-02. 69 vectors produced by pass 3 Test12= 4.71D-15 1.39D-09 XBig12= 4.98D-05 6.92D-04. 33 vectors produced by pass 4 Test12= 4.71D-15 1.39D-09 XBig12= 2.52D-09 4.43D-06. 3 vectors produced by pass 5 Test12= 4.71D-15 1.39D-09 XBig12= 9.99D-14 4.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 312 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.554 0.654 90.312 8.115 5.317 78.682 148.377 -4.998 155.497 22.639 14.798 139.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT697.900S Fri Sep 1 10:42:06 2017 -18.81348 -18.77063 -13.98032 -10.03463 -9.94793 -9.90841 -9.90296 -9.89139 -9.88657 -9.87957 -1.01806 -0.93879 -0.81619 -0.73466 -0.68720 -0.63657 -0.61251 -0.56522 -0.53067 -0.46868 -0.46358 -0.44323 -0.42091 -0.40763 -0.39797 -0.39099 -0.38291 -0.36729 -0.34861 -0.34237 -0.32583 -0.31733 -0.31579 -0.29194 -0.28281 -0.27755 -0.23673 -0.21125 -0.19018 -0.05418 -0.01391 0.03272 0.06235 0.09443 0.10666 0.11543 0.12276 0.12740 0.13712 0.14409 0.15110 0.15817 0.16303 0.17376 0.18173 0.18976 0.20013 0.20585 0.21912 0.22921 0.25010 0.26297 0.27456 0.27819 0.29026 0.30568 0.31842 0.33555 0.34992 0.36268 0.37390 0.38003 0.40578 0.41415 0.44175 0.45047 0.45821 0.47801 0.49000 0.50928 0.53246 0.54780 0.55363 0.58546 0.59586 0.60404 0.63670 0.65909 0.67938 0.73412 0.73781 0.80829 0.81916 0.84740 0.86192 0.89816 0.91542 0.93519 0.98201 0.98605 1.00341 1.04229 1.05591 1.07749 1.12164 1.12681 1.15657 1.18053 1.21682 1.22183 1.24190 1.33834 1.38147 1.43184 1.58889 1.68492 22.37323 22.44185 22.58069 22.62402 22.63976 22.68065 22.70628 31.47328 41.45185 41.52349 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 O N C C C C C C C H H H H H H H H H H H H H -0.419110 -0.232866 -0.569319 -0.427402 -0.168635 -0.519265 0.531685 0.139376 -0.820382 -0.739006 0.212805 0.226295 0.268531 0.203537 0.245811 0.278242 0.281742 0.226799 0.221807 0.234097 0.229388 0.218133 0.377735 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.041375 -0.232866 -0.009334 0.011697 0.099897 -0.069917 0.531685 0.139376 -0.137679 -0.291485 0.00000 -7.68441381e-02 4.52077992e-01 -3.87322380e-02 9.75537174e+01 6.53658226e-01 9.03115021e+01 8.11542134e+00 5.31690155e+00 7.86824932e+01 -16.7862 -0.0007 -0.0003 0.0005 7.2048 9.5541 26.0725 38.7899 47.4748 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 25.5005 38.7268 47.3319 83.6920 162.2270 178.7435 202.4294 224.9906 260.4616 336.5175 370.1239 389.0259 418.6832 478.0465 547.1870 575.7184 605.7385 681.8655 683.5252 713.1144 753.5787 804.9452 892.2419 923.4351 942.8822 956.5277 982.3751 1015.8389 1029.7436 1043.3433 1055.5789 1125.5256 1145.2043 1195.8511 1225.0927 1270.6672 1290.6198 1292.9539 1324.4973 1337.6969 1370.3815 1391.2633 1424.0014 1453.1433 1460.2178 1471.4983 1479.1134 1651.6955 1654.9772 1665.1404 2963.7526 2969.7697 2992.6591 3024.6381 3037.5590 3053.4398 3069.2070 3083.4036 3085.3406 3189.7495 3448.6899 3501.9937 3570.8134 2.9381 6.7056 4.7920 3.4098 1.5843 1.8605 1.1819 2.5915 3.2804 2.9765 2.8366 2.0483 2.0972 2.9011 2.4686 1.6089 2.1954 2.4127 1.6349 1.2426 2.4329 2.7610 2.8878 2.2237 1.3471 1.5886 1.5778 1.6597 2.7258 1.5143 2.0612 1.4123 1.9198 1.3474 1.4151 1.6916 1.5918 2.0829 1.2976 1.5288 1.3712 1.2384 1.1637 1.0756 1.0871 1.0655 1.0735 1.2478 4.3465 4.9611 1.0385 1.0628 1.0632 1.0834 1.0968 1.0984 1.0975 1.0981 1.0625 1.1141 1.0455 1.0641 1.0964 0.0011 0.0059 0.0063 0.0141 0.0246 0.0350 0.0285 0.0773 0.1311 0.1986 0.2289 0.1826 0.2166 0.3906 0.4355 0.3142 0.4746 0.6609 0.4500 0.3723 0.8140 1.0540 1.3545 1.1172 0.7056 0.8563 0.8972 1.0091 1.7030 0.9712 1.3532 1.0541 1.4835 1.1353 1.2514 1.6092 1.5622 2.0516 1.3412 1.6118 1.5171 1.4123 1.3903 1.3382 1.3656 1.3593 1.3837 2.0057 7.0141 8.1046 5.3743 5.5229 5.6100 5.8397 5.9624 6.0338 6.0915 6.1512 5.9593 6.6787 7.3264 7.6888 8.2365 0.0310 0.7932 0.8303 0.4523 0.7843 1.2213 33.0106 0.4973 11.8217 1.8419 20.9667 2.4925 0.8496 23.4444 9.0368 87.1788 36.2689 61.9218 218.5957 7.3160 4.2875 4.7456 7.5429 11.4357 64.8497 25.0658 7.0615 7.3414 209.2995 9.8414 15.6684 9.1273 10.0370 7.6100 4.1657 7.6098 25.1890 10.8195 1.1428 0.4780 1.7219 23.9324 2.3741 3.1907 17.3749 27.0254 9.0642 5.3781 284.5974 21.7033 23.9120 30.5693 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