Gaussian 09 GINC-KIMIK2021 CBGUSER 000165271 EM64L-G09RevD.01 11-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 130.08370000000002 0 1 AuxInfo=1/0/N:6,9,8,10,5,7,2,4,3,1/CRV:2.3,4.3,6.3,8.2/rA:21ONNN2CCC3CC3C3HHHHHHHHHHH/rB:;;;s2;s5;s3s6;s1s5;s4s7;s3s4;s5;s6;s6;s8;s8;s2;s2;s3;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6265.inp" -scrdir="/scratch/" chk=000165271.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000165271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 14 12 12 12 12 12 12 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 0 2 2 2 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 10 8 21 5 16 17 7 10 18 9 10 6 8 11 7 12 13 9 14 15 19 20 1.4217 0.9723 1.4676 1.0197 1.0195 1.3447 1.3672 1.0119 1.3725 1.3145 1.5409 1.5345 1.0965 1.5113 1.0983 1.0983 1.3477 1.0963 1.094 1.0801 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 16 7 7 10 9 2 2 2 6 6 8 5 5 5 7 7 12 3 3 6 1 1 1 5 5 14 4 4 7 3 3 4 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 21 16 17 17 10 18 18 10 6 8 11 8 11 11 7 12 13 12 13 13 6 9 9 5 14 15 14 15 15 7 19 19 4 20 20 107.0923 109.65 109.6317 106.0032 105.9714 127.6817 126.3469 104.7555 108.4331 108.552 107.6372 114.0774 109.437 108.5144 112.8633 109.6693 110.1877 107.742 109.4042 106.7636 121.2801 107.5966 131.1233 111.8081 107.8887 108.139 110.2098 111.3605 107.2575 109.8759 120.9334 129.1905 111.8006 122.0956 126.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 16 16 16 17 17 17 10 10 18 18 7 7 18 18 10 10 9 9 2 2 2 8 8 8 11 11 11 2 2 2 6 6 6 11 11 11 5 5 12 12 13 13 3 3 6 6 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 5 5 5 5 5 5 7 7 7 7 10 10 10 10 9 9 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 5 14 15 6 8 11 6 8 11 6 9 6 9 4 20 4 20 7 19 3 20 7 12 13 7 12 13 7 12 13 1 14 15 1 14 15 1 14 15 3 9 3 9 3 9 4 19 4 19 179.7008 58.359 -57.3488 -63.8365 60.598 177.867 -179.8238 -55.3894 61.8797 -179.992 -0.0135 -0.0167 179.9617 -0.0143 -179.9888 -179.99 0.0355 -0.0434 179.8226 0.0351 -179.9917 -177.3162 -57.1886 60.0548 61.6016 -178.2707 -61.0273 -60.1682 59.9595 177.2029 -60.9682 59.0219 177.9309 60.0479 -179.9621 -61.0531 -177.675 -57.685 61.2241 -145.8956 34.1316 92.8766 -87.0961 -22.8298 157.1974 0.0358 -179.8159 -179.9886 0.1597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 126 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3266 LenP2D= 11769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.81D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00295 0.00491 0.00663 0.01496 0.01695 0.02081 0.02310 0.02427 0.02617 0.02931 0.03957 0.04177 0.04948 0.05025 0.05544 0.05923 0.05984 0.07093 0.09701 0.11250 0.13708 0.14074 0.15044 0.15850 0.15943 0.16024 0.16230 0.16316 0.18402 0.19654 0.22880 0.23356 0.26067 0.26801 0.28485 0.29346 0.31509 0.33833 0.33893 0.34095 0.34320 0.34549 0.35962 0.36019 0.36724 0.41683 0.42797 0.44469 0.44870 0.45722 0.48166 0.49520 0.52985 0.55353 0.56932 0.61311 RFO step: Lambda=-7.54127395D-07. 1 2 3 0.00191880 0.00001295 0.00000000 0.00001180 0.00000118 0.00000118 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.81525 1.86711 2.78564 1.93827 1.93627 2.65508 2.62406 1.94347 2.65922 2.55123 2.95305 2.92672 2.09418 2.84060 2.08290 2.09404 2.64669 2.09466 2.09416 2.05650 2.05506 1.91721 1.97084 2.00732 1.96162 1.88533 2.12553 2.26920 1.83409 1.87988 1.99242 1.88503 1.96666 1.88684 1.84889 2.02853 1.87069 1.87211 1.91588 1.90827 1.86085 2.12231 1.82639 2.33376 1.89033 1.92181 1.90537 1.90409 1.93515 1.90710 1.93725 2.11051 2.23537 1.94168 2.15628 2.18521 2.65924 0.57849 -1.51516 -1.14977 1.04819 3.09938 2.85018 -1.23505 0.81615 -3.11352 -0.00764 0.10490 -3.07240 0.00760 -3.14084 3.06390 -0.08454 -0.00094 3.13069 -0.00409 -3.13869 2.98286 -1.15070 0.84209 0.76975 2.91938 -1.37102 -1.26747 0.88216 2.87495 -1.24882 0.84306 2.94416 0.90286 2.99475 -1.18735 2.96253 -1.22877 0.87232 -1.27921 1.91020 2.87807 -0.21571 0.84250 -2.25128 0.00537 -3.12537 3.10488 -0.02586 -0.00005 0.00002 0.00029 -0.00001 -0.00004 -0.00007 0.00011 -0.00007 0.00004 0.00001 -0.00011 0.00001 0.00001 -0.00007 0.00003 0.00000 0.00010 -0.00006 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00005 -0.00007 -0.00002 -0.00004 0.00009 -0.00002 -0.00007 0.00005 -0.00002 0.00002 -0.00002 -0.00004 0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00003 -0.00005 0.00005 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00004 -0.00008 -0.00010 0.00002 -0.00003 -0.00001 0.00000 -0.00005 -0.00003 -0.00005 -0.00006 -0.00003 -0.00005 0.00004 0.00002 0.00004 0.00002 -0.00004 -0.00002 0.00000 0.00002 -0.00004 0.00001 -0.00001 -0.00009 -0.00004 -0.00006 -0.00006 -0.00001 -0.00003 -0.00005 0.00000 0.00001 -0.00008 -0.00003 -0.00001 -0.00006 -0.00001 0.00000 -0.00002 0.00001 -0.00004 -0.00002 -0.00006 -0.00004 0.00007 0.00004 0.00005 0.00002 0.00032 -0.00007 -0.00058 -0.00007 -0.00006 0.00022 -0.00025 0.00009 -0.00009 0.00008 0.00019 0.00012 0.00001 0.00002 -0.00002 -0.00002 -0.00009 -0.00003 -0.00005 0.00001 0.00000 0.00002 0.00022 0.00026 -0.00006 -0.00003 -0.00005 0.00009 -0.00004 0.00024 0.00024 0.00039 -0.00039 -0.00042 -0.00006 -0.00029 -0.00007 0.00017 0.00020 -0.00016 0.00020 -0.00007 -0.00005 0.00010 0.00013 -0.00013 -0.00031 0.00022 0.00006 0.00002 0.00005 0.00002 -0.00006 0.00006 0.00016 -0.00022 -0.00295 -0.00322 -0.00297 0.00254 0.00239 0.00271 0.00217 0.00202 0.00234 0.00048 -0.00016 0.00036 -0.00028 0.00009 0.00003 0.00022 0.00016 -0.00012 0.00039 0.00001 0.00008 0.00025 0.00025 0.00053 0.00003 0.00003 0.00031 0.00061 0.00061 0.00088 -0.00023 -0.00018 0.00003 -0.00003 0.00002 0.00023 -0.00080 -0.00076 -0.00054 -0.00090 -0.00004 -0.00075 0.00011 -0.00101 -0.00015 0.00017 -0.00038 -0.00059 -0.00113 0.00010 -0.00009 0.00051 0.00010 0.00008 -0.00038 0.00019 -0.00010 0.00007 0.00003 -0.00025 0.00008 -0.00001 0.00030 0.00000 -0.00006 0.00008 -0.00011 -0.00011 0.00000 -0.00001 0.00038 0.00019 0.00044 0.00024 0.00006 0.00042 -0.00050 -0.00011 -0.00015 0.00006 -0.00041 -0.00002 0.00025 0.00026 0.00017 0.00033 -0.00022 -0.00037 0.00004 0.00004 0.00061 0.00002 -0.00062 -0.00012 0.00030 -0.00052 0.00052 -0.00007 -0.00010 0.00004 0.00005 -0.00009 -0.00002 -0.00001 0.00003 -0.01004 -0.01077 -0.01051 -0.00143 -0.00153 -0.00144 -0.00240 -0.00249 -0.00240 -0.00107 -0.00070 -0.00085 -0.00048 0.00040 0.00057 0.00022 0.00039 -0.00055 -0.00059 0.00008 -0.00009 -0.00222 -0.00233 -0.00222 -0.00218 -0.00228 -0.00217 -0.00265 -0.00275 -0.00264 -0.00054 0.00005 0.00021 -0.00071 -0.00012 0.00005 -0.00025 0.00034 0.00050 0.00197 0.00145 0.00170 0.00118 0.00183 0.00131 0.00078 0.00083 0.00125 0.00130 0.00042 -0.00016 -0.00008 0.00003 0.00001 -0.00016 -0.00006 -0.00001 -0.00001 0.00011 -0.00006 0.00020 -0.00001 0.00033 -0.00002 -0.00008 -0.00001 -0.00015 -0.00016 0.00000 -0.00002 0.00040 0.00041 0.00070 0.00018 0.00004 0.00037 -0.00041 -0.00015 0.00009 0.00030 -0.00002 -0.00041 -0.00017 0.00020 -0.00012 0.00027 -0.00005 -0.00017 -0.00012 0.00024 0.00054 -0.00003 -0.00052 0.00002 0.00016 -0.00083 0.00074 -0.00001 -0.00007 0.00009 0.00007 -0.00015 0.00004 0.00014 -0.00019 -0.01299 -0.01400 -0.01349 0.00111 0.00086 0.00127 -0.00023 -0.00048 -0.00006 -0.00059 -0.00086 -0.00050 -0.00077 0.00049 0.00060 0.00044 0.00055 -0.00066 -0.00021 0.00009 -0.00002 -0.00197 -0.00208 -0.00169 -0.00214 -0.00225 -0.00186 -0.00204 -0.00214 -0.00176 -0.00078 -0.00014 0.00024 -0.00074 -0.00011 0.00027 -0.00105 -0.00042 -0.00004 0.00107 0.00141 0.00095 0.00129 0.00083 0.00116 0.00095 0.00045 0.00066 0.00017 2.81567 1.86695 2.78556 1.93830 1.93629 2.65492 2.62400 1.94346 2.65920 2.55134 2.95299 2.92693 2.09417 2.84092 2.08288 2.09395 2.64668 2.09451 2.09400 2.05650 2.05505 1.91761 1.97124 2.00802 1.96180 1.88537 2.12590 2.26879 1.83394 1.87997 1.99272 1.88501 1.96625 1.88667 1.84908 2.02840 1.87096 1.87206 1.91571 1.90815 1.86109 2.12285 1.82637 2.33324 1.89035 1.92197 1.90454 1.90483 1.93514 1.90702 1.93734 2.11058 2.23522 1.94172 2.15642 2.18502 2.64625 0.56450 -1.52865 -1.14866 1.04905 3.10066 2.84995 -1.23552 0.81608 -3.11411 -0.00850 0.10440 -3.07317 0.00810 -3.14024 3.06434 -0.08399 -0.00161 3.13048 -0.00399 -3.13871 2.98089 -1.15277 0.84040 0.76760 2.91713 -1.37288 -1.26951 0.88001 2.87319 -1.24960 0.84292 2.94440 0.90212 2.99464 -1.18707 2.96147 -1.22919 0.87228 -1.27814 1.91160 2.87902 -0.21443 0.84333 -2.25012 0.00632 -3.12492 3.10554 -0.02570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000051 0.009741 0.001921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.159286e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 10 8 21 5 16 17 7 10 18 9 10 6 8 11 7 12 13 9 14 15 19 20 1.4898 0.988 1.4741 1.0257 1.0246 1.405 1.3886 1.0284 1.4072 1.3501 1.5627 1.5488 1.1082 1.5032 1.1022 1.1081 1.4006 1.1084 1.1082 1.0883 1.0875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0 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 8 5 5 16 7 7 10 9 2 2 2 6 6 8 5 5 5 7 7 12 3 3 6 1 1 1 5 5 14 4 4 7 3 3 4 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 21 16 17 17 10 18 18 10 6 8 11 8 11 11 7 12 13 12 13 13 6 9 9 5 14 15 14 15 15 7 19 19 4 20 20 109.8479 112.9206 115.0112 112.3927 108.0217 121.7841 130.0156 105.0854 107.709 114.1571 108.0044 112.681 108.1079 105.9335 116.2262 107.1827 107.2638 109.772 109.3357 106.6186 121.5993 104.6445 133.7145 108.3079 110.1117 109.1699 109.0963 110.8759 109.2687 110.9965 120.9234 128.0772 111.2499 123.5455 125.2033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 16 16 16 17 17 17 10 10 18 18 7 7 18 18 10 10 9 9 2 2 2 8 8 8 11 11 11 2 2 2 6 6 6 11 11 11 5 5 12 12 13 13 3 3 6 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 5 5 5 5 5 5 7 7 7 7 10 10 10 10 9 9 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 5 14 15 6 8 11 6 8 11 6 9 6 9 4 20 4 20 7 19 3 20 7 12 13 7 12 13 7 12 13 1 14 15 1 14 15 1 14 15 3 9 3 9 3 9 4 19 4 152.3633 33.1453 -86.8124 -65.8769 60.0569 177.5816 163.3033 -70.7629 46.7618 -178.3917 -0.4378 6.0103 -176.0358 0.4356 -179.9568 175.5487 -4.8436 -0.0541 179.3752 -0.2341 -179.8339 170.9054 -65.93 48.2485 44.1033 167.2679 -78.5536 -72.6208 50.5438 164.7223 -71.5524 48.304 168.6877 51.73 171.5864 -68.0299 169.7402 -70.4034 49.9803 -73.2932 109.4461 164.9013 -12.3594 48.2717 -128.989 0.3076 -179.0705 177.8963 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 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:6,9,8,10,5,7,2,4,3,1/CRV:2.3,4.3,6.3,8.2/rA:21ONNN2CCC3CC3C3HHHHHHHHHHH/rB:;;;s2;s5;s3s6;s1s5;s4s7;s3s4;s5;s6;s6;s8;s8;s2;s2;s3;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.880012 0.000000 4.277157 4.882367 0.000000 5.279127 5.808519 2.220888 0.000000 2.448847 1.467565 3.731583 4.398493 0.000000 3.018333 2.440925 2.490514 3.713155 1.540879 0.000000 3.665633 3.803964 1.344700 2.226615 2.543217 1.511309 0.000000 1.421653 2.437547 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-0.74225 1.77080 2.27394 -1.38267 -1.48266 -0.22354 0.11968 -1.89815 -0.82246 0.16187 0.23159 -0.10810 -0.00266 0.01555 0.01050 0.00540 -0.01122 -0.08268 -0.03264 -0.03370 0.00313 0.00029 0.00003 0.00000 -0.00003 0.00015 0.00005 0.00010 0.00001 -0.00002 -0.00001 0.02377 0.13557 -0.03467 -0.00764 -0.01832 -0.07200 0.08297 0.00827 0.07203 0.06996 0.12179 0.11832 -0.09044 0.04166 0.03589 -0.03556 -0.02171 0.03903 -0.00667 -0.04207 -0.00289 -0.05674 0.12649 0.00368 -0.00082 0.00262 0.00234 -0.01862 -0.00691 0.13941 0.03346 -0.01065 0.01963 0.03673 0.00521 -0.03469 -0.03887 0.04738 0.03632 -0.04167 -0.03535 -0.03537 -0.01871 0.07531 -0.03910 0.01352 -0.03535 -0.00838 -0.00801 -0.02880 0.01774 -0.01449 -0.01098 0.02494 0.02528 -0.02084 -0.00065 -0.03403 0.03281 0.08387 -0.08442 0.02389 -0.04478 0.03555 -0.06436 0.04504 0.04914 -0.01455 0.03750 0.01264 -0.05156 -0.09300 -0.28207 0.15862 -0.09380 -0.08031 -0.07907 -0.05465 0.06385 0.00378 -0.02845 0.22438 0.56004 -0.51509 0.04138 -0.64157 0.12011 -0.10890 -0.37355 -0.42477 -0.37419 0.41385 -0.15230 -0.06338 0.12304 -0.08367 -0.16006 -0.08287 -0.20779 0.15801 -0.09780 -0.62391 -0.00269 -0.00442 -0.00318 -0.00061 0.00290 -0.00173 -0.00168 0.00403 -0.00119 -0.02679 0.00074 -0.00010 0.00008 -0.00002 0.00082 0.00010 0.00134 -0.00012 0.00025 0.00031 0.00011 0.00671 -0.01148 -0.00338 -0.00932 -0.03147 0.03745 0.00194 0.03349 0.03652 0.06942 0.06961 -0.06726 0.02759 0.03528 -0.03475 -0.03284 0.03016 -0.00835 -0.00874 0.00649 -0.04616 0.07537 0.00140 -0.00348 0.00116 0.00305 -0.02437 -0.02797 1.02250 0.27517 -0.04659 0.31446 0.55119 -0.00911 -0.09916 -0.39352 0.34525 0.47031 -0.44737 -0.43791 -0.33034 -0.16017 0.79778 -0.31439 0.18334 -0.15540 -0.29426 -0.04337 -0.12811 0.13665 0.02129 -0.05850 -0.11906 0.34579 -0.03687 0.16600 0.01118 0.18670 -0.24727 -0.27667 -0.16664 -0.26538 0.21945 -0.47209 0.18897 0.05296 0.03261 -0.28512 0.14228 0.00290 -0.17199 0.04933 0.00211 -0.05555 -0.26020 0.05108 0.14609 -0.17812 0.04125 -0.02729 -0.62328 -1.79059 0.89296 -0.23209 0.33900 0.12680 -0.22717 -0.18012 0.42992 0.29575 -0.03637 -0.14364 -0.01443 0.09269 -0.23149 -0.40783 -0.06056 0.01518 0.01793 -0.14195 0.14944 -0.03480 -0.03032 -0.03947 -0.02953 0.02370 0.00979 0.00366 0.00089 -0.00773 -0.03241 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 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 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 1.13226 0.85959 0.93818 0.90142 1.33870 1.00740 1.12616 0.51860 0.22953 0.40404 1.15939 0.83096 0.84387 0.79135 0.90776 1.19990 0.95782 0.14876 0.51947 0.15409 1.15913 0.83104 0.84100 0.69097 1.02826 1.10905 1.01674 0.12570 0.39658 0.17121 1.15976 0.83038 0.89053 0.71688 1.01443 0.87608 1.04645 0.13505 0.25071 0.12744 1.17435 0.81413 0.73540 0.54525 0.81830 0.87032 0.90938 0.01494 0.08109 0.18126 1.17422 0.81418 0.72372 0.64535 0.85432 0.94063 0.90072 0.08340 0.20455 0.17550 1.17426 0.81409 0.75817 0.27813 0.89040 0.85006 0.88363 -0.10742 0.16444 -0.09131 1.17435 0.81419 0.74524 0.60355 0.94977 0.87811 0.78835 0.24001 0.11690 0.07145 1.17421 0.81416 0.75006 0.51217 0.85098 0.86379 0.95935 0.11035 0.23253 0.21773 1.17428 0.81425 0.77172 0.41002 0.88478 0.87306 0.86522 0.13947 0.21669 0.15608 0.52191 0.24839 0.51196 0.22842 0.51426 0.26896 0.52467 0.28378 0.52255 0.25196 0.50551 0.22515 0.51191 0.23707 0.49356 0.19533 0.52073 0.21373 0.51710 0.22646 0.49719 0.14450 -2.3453 2.2520 -1.8427 3.7374 -64.8052 -59.8760 -54.6909 -5.6041 -14.5778 -0.4714 -5.0145 -0.0853 5.0998 -5.6041 -14.5778 -0.4714 -19.9687 28.7392 -13.9093 3.8619 22.6001 -17.8907 2.9237 -3.2086 3.9964 -6.7038 -1546.6505 -282.1332 -240.0716 -20.5341 -112.5772 -84.6063 -1.2884 -17.1254 -12.1176 -332.3929 -308.0060 -103.0952 -12.3330 -10.5662 4.8297 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:6,9,8,10,5,7,2,4,3,1/CRV:2.3,4.3,6.3,8.2/rA:21ONNN2CCC3CC3C3HHHHHHHHHHH/rB:;;;s2;s5;s3s6;s1s5;s4s7;s3s4;s5;s6;s6;s8;s8;s2;s2;s3;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.077311 0.000000 2.851135 4.548188 0.000000 5.017564 6.097826 2.260473 0.000000 2.463247 1.474098 3.319224 4.757775 0.000000 2.900673 2.452826 2.539066 3.797886 1.562685 0.000000 3.245820 3.832390 1.405010 2.313909 2.603393 1.503180 0.000000 1.489765 2.537758 3.062894 4.816710 1.548755 2.589807 3.011450 0.000000 4.574685 4.991348 2.220509 1.407197 3.732391 2.670385 1.400570 4.185252 0.000000 4.128742 5.837345 1.388594 1.350053 4.520500 3.693081 2.260404 4.228694 2.189000 0.000000 3.389522 2.100214 3.838696 4.825362 1.108191 2.178660 2.948109 2.137536 3.738398 4.828283 0.000000 3.957065 2.708274 3.424691 4.180461 2.162072 1.102222 2.143686 3.502014 2.852576 4.387975 2.407014 0.000000 2.724477 2.566706 2.766285 4.353903 2.167419 1.108116 2.142546 2.958959 3.391769 4.028647 3.062554 1.772413 0.000000 2.140953 2.712088 4.143040 5.838568 2.179579 3.533277 4.088419 1.108447 5.206450 5.255365 2.528419 4.323473 3.868143 0.000000 2.128781 3.478384 2.681533 4.140346 2.202250 2.918424 2.794497 1.108183 3.719033 3.578598 2.416927 3.814477 3.493803 1.807607 0.000000 2.815664 1.025686 4.605922 6.392750 2.098257 2.734284 4.096157 2.800644 5.378867 5.969312 2.983922 3.140783 2.413049 3.011482 3.841401 0.000000 3.643168 1.024631 5.361671 6.868878 2.121326 3.376868 4.676219 2.907192 5.772817 6.618635 2.386202 3.567088 3.583249 2.682624 3.838102 1.703709 0.000000 2.048551 4.327831 1.028438 3.259942 3.257096 2.766555 2.133993 2.680116 3.202768 2.195992 3.980419 3.805376 2.718597 3.693919 2.509554 4.212802 5.108537 0.000000 5.428596 5.301703 3.286403 2.176795 4.154616 3.119094 2.241846 4.873666 1.088253 3.221282 3.948697 2.906349 3.929499 5.822472 4.459868 5.805940 6.031625 4.238602 0.000000 4.598276 6.697725 2.186269 2.167492 5.399145 4.672306 3.302332 4.871404 3.246688 1.087491 5.750306 5.433069 4.895366 5.830100 4.169782 6.751687 7.453617 2.654440 4.238673 0.000000 0.988034 3.756635 3.572520 5.731988 3.284942 3.882680 4.153305 2.048201 5.431407 4.725985 4.128073 4.930696 3.680445 2.279317 2.577479 3.427900 4.141186 2.667951 6.321272 5.016449 0.000000 2.6836870 0.8435735 0.7013853 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3403 NPrTT= 17263 LenC2= 3272 LenP2D= 11775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.25D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -473.863924797309 -473.889129976800 -0.025205179491 -474.040019728894 -0.150889752094 -474.045186494136 -0.005166765242 -474.061393808521 -0.016207314385 -474.062404021034 -0.001010212514 -474.062424771893 -0.000020750859 -474.062429564485 -0.000004792592 -474.062467029594 -0.000037465110 -474.062467062756 -0.000000033162 -474.062467158334 -0.000000095578 -474.062467178190 -0.000000019856 -474.062467182117 -0.000000003927 -474.062467182338 -0.000000000221 -474.062467182356 -0.000000000018 -474.062467182364 -0.000000000009 -474.062467182 16 4.727176469729e+02 -2.187155433174e+03 7.002588563265e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29208057. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.22731478e-01 8.86020109e-01 -7.24966820e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.007365041 -0.001591988 -0.033875264 -0.007021337 -0.012166741 -0.003736888 0.019376270 0.011445360 -0.027298467 0.025694573 0.005138246 0.026764532 -0.006206974 0.006376205 -0.009567810 0.011952534 0.001531651 0.006948665 -0.078378738 -0.022603791 -0.019720792 0.018534877 -0.001331037 0.024192723 -0.000114830 -0.007769250 0.044612338 0.037602033 0.017526073 -0.022880634 0.003428447 -0.001196061 0.005319550 -0.006534945 -0.005755911 0.000554547 -0.004230757 0.003915768 -0.003754384 -0.006553353 -0.006935570 0.011603787 0.011746731 -0.000490102 0.007607114 -0.000648614 0.002827449 -0.011192889 -0.008380119 -0.004278630 0.008388933 -0.002698968 0.000449458 -0.004677028 -0.002640197 -0.001726618 0.003733580 0.005163579 0.001948717 -0.000624356 -0.002725170 0.014686771 -0.002397258 0.078378738 0.016854017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -474.086452725744 -474.086492599290 -0.000039873546 -474.086492586518 0.000000012772 -474.086561053859 -0.000068467341 -474.086561054159 -0.000000000300 -474.086561312965 -0.000000258806 -474.086561359509 -0.000000046544 -474.086561379670 -0.000000020161 -474.086561379851 -0.000000000181 -474.086561379906 -0.000000000055 -474.086561379907 -0.000000000001 -474.086561380 11 4.718601629719e+02 -2.185551124156e+03 7.000870105370e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29208637. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 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 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 -18.790402 -14.031608 -13.978484 -13.968844 -9.958134 -9.942943 -9.935273 -9.924673 -9.903290 -9.896444 -0.950643 -0.914691 -0.812692 -0.779630 -0.703666 -0.662150 -0.619400 -0.542740 -0.541409 -0.515073 -0.487921 -0.467221 -0.440864 -0.428749 -0.406424 -0.388514 -0.371765 -0.361840 -0.349957 -0.344956 -0.331280 -0.309130 -0.302825 -0.253299 -0.230315 -0.195844 -0.190670 -0.181488 -0.003494 0.010767 0.033279 0.066149 0.079720 0.102244 0.112074 0.120375 0.127562 0.131174 0.141661 0.151198 0.155552 0.165787 0.168048 0.186504 0.195762 0.210134 0.220908 0.235886 0.261547 0.279890 0.290210 0.295645 0.309551 0.320457 0.324721 0.339125 0.353431 0.375067 0.385103 0.400471 0.415402 0.430973 0.452483 0.466719 0.467811 0.477815 0.497647 0.514313 0.554854 0.573806 0.591592 0.610213 0.626478 0.640857 0.659124 0.671490 0.735596 0.764421 0.790795 0.825467 0.838389 0.843108 0.895797 0.925563 0.955158 0.967671 0.970971 0.991890 1.021530 1.043020 1.055300 1.110594 1.114340 1.146080 1.158041 1.240246 1.272353 1.352872 1.406532 1.479736 1.493812 1.636406 22.404485 22.487722 22.526020 22.599366 22.657276 22.690346 31.472016 31.486914 31.529154 41.447108 29.119599 22.044129 22.049367 22.048391 15.959326 15.960419 15.955908 15.956366 15.956658 15.955011 2.542187 1.808474 1.761257 2.078607 1.621412 1.694880 1.600833 1.602295 1.617189 1.473973 1.393493 1.401450 1.407904 1.189107 1.377875 1.318441 1.364336 1.303499 1.397848 1.572916 1.621506 1.250043 1.796136 2.186990 1.627249 1.912972 1.456022 1.546012 1.766514 1.504737 1.744997 1.268290 1.599318 1.243576 1.312016 1.244934 1.417722 1.559322 1.231972 1.415022 1.298941 1.347041 1.546171 1.506453 1.477418 1.339241 1.621649 1.379130 1.193638 1.311327 1.502405 1.514143 1.894988 1.926642 1.725077 1.440575 1.642520 1.907314 1.886896 1.833946 2.002592 2.095732 2.089992 2.751535 2.049176 2.203705 3.098383 2.250776 1.749745 1.960941 2.593572 2.291932 2.440065 2.435568 2.270285 2.156565 2.342497 2.525880 2.700893 2.403593 2.702197 3.156267 2.924221 2.807466 2.937518 3.042082 2.850928 2.948785 2.919566 2.561786 2.971057 2.712819 2.767823 2.849077 2.832399 2.801287 3.169927 3.035829 3.685661 3.561128 3.402995 4.673864 57.411560 57.400037 57.403701 57.394701 57.390577 57.385564 80.072798 80.072154 80.073198 105.851787 4.718601629719D+02 PT1547.700S 2017-09-11T07:40:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N N C C C C C C H H H H H H H H H H H -0.455867 -0.513386 -0.369670 -0.047707 -0.144422 -0.516579 0.385559 -0.381934 -0.485321 -0.305567 0.229703 0.259617 0.216777 0.191549 0.225492 0.269338 0.251015 0.311110 0.265536 0.256442 0.358314 0.00000 -9.94294 -9.93527 -9.92467 -9.90329 -9.89644 -0.95064 -0.91469 -0.81269 -0.77963 -0.70367 -0.66215 -0.61940 -0.54274 -0.54141 -0.51507 -0.48792 -0.46722 -0.44086 -0.42875 -0.40642 -0.38851 -0.37177 -0.36184 -0.34996 -0.34496 -0.33128 -0.30913 -0.30283 -0.25330 -0.23032 -0.19584 -0.19067 -0.18149 -0.00349 0.01077 0.03328 0.06615 0.07972 0.10224 0.11207 0.12038 0.12756 0.13117 0.14166 0.15120 0.15555 0.16579 0.16805 0.18650 0.19576 0.21013 0.22091 0.23589 0.26155 0.27989 0.29021 0.29564 0.30955 0.32046 0.32472 0.33913 0.35343 0.37507 0.38510 0.40047 0.41540 0.43097 0.45248 0.46672 0.46781 0.47781 0.49765 0.51431 0.55485 0.57381 0.59159 0.61021 0.62648 0.64086 0.65912 0.67149 0.73560 0.76442 0.79080 0.82547 0.83839 0.84311 0.89580 0.92556 0.95516 0.96767 0.97097 0.99189 1.02153 1.04302 1.05530 1.11059 1.11434 1.14608 1.15804 1.24025 1.27235 1.35287 1.40653 1.47974 1.49381 1.63641 22.40448 22.48772 22.52602 22.59937 22.65728 22.69035 31.47202 31.48691 31.52915 41.44711 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 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 -18.79040 -14.03161 -13.97848 -13.96884 -9.95813 -9.94294 -9.93527 -9.92467 -9.90329 -9.89644 -0.95064 -0.91469 -0.81269 -0.77963 -0.70367 -0.66215 -0.61940 -0.54274 -0.54141 -0.51507 -0.48792 -0.46722 -0.44086 -0.42875 -0.40642 -0.38851 -0.37177 -0.36184 -0.34996 -0.34496 -0.33128 -0.30913 -0.30283 -0.25330 -0.23032 -0.19584 -0.19067 -0.18149 -0.00349 0.01077 0.03328 0.06615 0.07972 0.10224 0.11207 0.12038 0.12756 0.13117 0.14166 0.15120 0.15555 0.16579 0.16805 0.18650 0.19576 0.21013 0.22091 0.23589 0.26155 0.27989 0.29021 0.29564 0.30955 0.32046 0.32472 0.33913 0.35343 0.37507 0.38510 0.40047 0.41540 0.43097 0.45248 0.46672 0.46781 0.47781 0.49765 0.51431 0.55485 0.57381 0.59159 0.61021 0.62648 0.64086 0.65912 0.67149 0.73560 0.76442 0.79080 0.82547 0.83839 0.84311 0.89580 0.92556 0.95516 0.96767 0.97097 0.99189 1.02153 1.04302 1.05530 1.11059 1.11434 1.14608 1.15804 1.24025 1.27235 1.35287 1.40653 1.47974 1.49381 1.63641 22.40448 22.48772 22.52602 22.59937 22.65728 22.69035 31.47202 31.48691 31.52915 41.44711 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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 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 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 1.13234 0.85957 0.93891 0.92415 1.29888 1.07781 1.06208 0.51328 0.32308 0.36081 1.15929 0.83118 0.83216 0.76313 0.91356 1.22442 0.94368 0.16847 0.57425 0.14652 1.15921 0.83103 0.83598 0.74216 1.00973 1.01729 1.08200 0.14986 0.21521 0.37687 1.15987 0.83032 0.89478 0.74932 1.08812 0.89320 0.90969 0.27852 0.01975 0.26255 1.17442 0.81415 0.73566 0.53296 0.80769 0.85036 0.91145 0.03990 0.05012 0.20494 1.17424 0.81418 0.72356 0.65452 0.84741 0.92126 0.91473 0.06372 0.21711 0.18249 1.17437 0.81416 0.75673 0.32672 0.92430 0.79846 0.84754 -0.09709 -0.08002 0.12920 1.17448 0.81415 0.74577 0.63261 0.95510 0.90066 0.70866 0.24812 0.13823 0.06087 1.17435 0.81420 0.75298 0.54435 0.83742 0.90947 0.86376 0.11940 0.20893 0.25216 1.17437 0.81433 0.77332 0.41455 0.81269 0.92510 0.84525 0.11829 0.16637 0.20617 0.51619 0.24953 0.51051 0.24127 0.50901 0.27146 0.51581 0.27748 0.51361 0.25990 0.49934 0.22808 0.50331 0.22914 0.47389 0.18549 0.51618 0.22537 0.51293 0.23542 0.48699 0.15070 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N N C C C C C C H H H H H H H H H H H -0.490904 -0.556666 -0.419347 -0.086132 -0.121677 -0.513214 0.405619 -0.378649 -0.477016 -0.250425 0.234279 0.248219 0.219533 0.206710 0.226495 0.272582 0.267559 0.340623 0.258458 0.251649 0.362305 0.00000 -2.22847724e+00 1.49734214e+00 -2.75915305e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6642 3.8059 -0.7013 6.8600 -66.8397 -53.1186 -60.0351 -3.5702 -5.3360 -3.2822 -6.8419 6.8792 -0.0373 -3.5702 -5.3360 -3.2822 -82.6123 30.7886 -2.2721 6.7645 33.0874 -12.1200 -9.6675 1.4423 -3.8717 -1.2124 -1567.1979 -383.5369 -183.5577 7.2485 -104.7306 -61.2456 0.4151 -41.7629 34.3096 -311.5395 -281.7073 -92.5540 -3.7518 -2.3970 -0.9046 0 -474.0865614 8.459E-9 9.008E-5 -5.0867785,5.1145015,-0.027723,-2.6543201,-3.9671686,-2.4402396 C01 [X(C6H11N3O1)] -2.2284772 1.4973421 -0.2759153 @ 0.000216518 0.000003734 0.000104632 -0.000291196 -0.000064591 -0.000132791 -0.000188461 -0.000124039 -0.000075474 0.000030794 0.000036832 0.000048901 0.000282519 0.000055446 0.000042082 0.000031248 0.000039779 0.000158749 -0.000154842 0.000190649 -0.000111921 -0.000131614 0.000062692 0.000019749 0.000037526 -0.000073847 0.000007578 0.000102532 0.000049924 0.000059744 -0.000029408 -0.000011339 0.000007713 0.000000027 -0.000029419 0.000001603 -0.000054280 0.000023500 0.000016249 0.000073137 0.000015914 -0.000006147 0.000021564 -0.000050031 -0.000022410 0.000010421 0.000003224 0.000012337 0.000044606 -0.000055161 0.000012112 0.000111968 -0.000035056 -0.000047617 0.000022547 -0.000018501 -0.000042292 -0.000023538 0.000011392 -0.000009258 -0.000112068 -0.000031104 -0.000043540 130.08370000000002 AuxInfo=1/0/N:6,9,8,10,5,7,2,4,3,1/CRV:2.3,4.3,6.3,8.2/rA:21ONNN2CCC3CC3C3HHHHHHHHHHH/rB:;;;s2;s5;s3s6;s1s5;s4s7;s3s4;s5;s6;s6;s8;s8;s2;s2;s3;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000165271 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H11N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.08370000000002 0 1 AuxInfo=1/0/N:6,9,8,10,5,7,2,4,3,1/CRV:2.3,4.3,6.3,8.2/rA:21ONNN2CCC3CC3C3HHHHHHHHHHH/rB:;;;s2;s5;s3s6;s1s5;s4s7;s3s4;s5;s6;s6;s8;s8;s2;s2;s3;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7124.inp" -scrdir="/scratch/" chk=000165271-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 000165271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 14 12 12 12 12 12 12 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 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000255 0.000094 0.029966 0.009640 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.687858e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 539.5173516766 122 284 122 38 38 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 21 21 21 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 0 130.08370000000002 AuxInfo=1/0/N:6,9,8,10,5,7,2,4,3,1/CRV:2.3,4.3,6.3,8.2/rA:21ONNN2CCC3CC3C3HHHHHHHHHHH/rB:;;;s2;s5;s3s6;s1s5;s4s7;s3s4;s5;s6;s6;s8;s8;s2;s2;s3;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.077311 0.000000 2.851134 4.548188 0.000000 5.017564 6.097826 2.260473 0.000000 2.463247 1.474099 3.319223 4.757774 0.000000 2.900674 2.452826 2.539066 3.797886 1.562686 0.000000 3.245820 3.832390 1.405009 2.313909 2.603393 1.503181 0.000000 1.489766 2.537758 3.062893 4.816710 1.548755 2.589808 3.011451 0.000000 4.574685 4.991348 2.220509 1.407198 3.732390 2.670385 1.400570 4.185252 0.000000 4.128741 5.837345 1.388594 1.350054 4.520499 3.693081 2.260404 4.228694 2.189001 0.000000 3.389522 2.100214 3.838696 4.825362 1.108191 2.178660 2.948110 2.137535 3.738398 4.828282 0.000000 3.957066 2.708273 3.424691 4.180462 2.162072 1.102222 2.143687 3.502015 2.852576 4.387976 2.407015 0.000000 2.724477 2.566707 2.766284 4.353903 2.167419 1.108116 2.142546 2.958959 3.391768 4.028646 3.062555 1.772414 0.000000 2.140952 2.712088 4.143039 5.838569 2.179579 3.533278 4.088419 1.108447 5.206450 5.255365 2.528419 4.323473 3.868143 0.000000 2.128781 3.478384 2.681533 4.140347 2.202250 2.918425 2.794498 1.108183 3.719034 3.578598 2.416927 3.814478 3.493804 1.807607 0.000000 2.815664 1.025686 4.605921 6.392750 2.098257 2.734284 4.096156 2.800644 5.378866 5.969312 2.983922 3.140783 2.413049 3.011482 3.841401 0.000000 3.643168 1.024630 5.361671 6.868878 2.121326 3.376867 4.676219 2.907192 5.772816 6.618635 2.386201 3.567087 3.583249 2.682624 3.838102 1.703708 0.000000 2.048550 4.327831 1.028438 3.259943 3.257095 2.766555 2.133992 2.680116 3.202769 2.195992 3.980419 3.805377 2.718596 3.693919 2.509554 4.212802 5.108536 0.000000 5.428596 5.301703 3.286403 2.176795 4.154616 3.119094 2.241846 4.873666 1.088253 3.221282 3.948697 2.906349 3.929499 5.822472 4.459869 5.805939 6.031625 4.238602 0.000000 4.598276 6.697726 2.186270 2.167493 5.399145 4.672306 3.302332 4.871405 3.246689 1.087492 5.750307 5.433070 4.895366 5.830100 4.169782 6.751687 7.453617 2.654441 4.238673 0.000000 0.988034 3.756635 3.572520 5.731989 3.284942 3.882680 4.153305 2.048202 5.431407 4.725985 4.128073 4.930696 3.680445 2.279316 2.577479 3.427900 4.141186 2.667951 6.321272 5.016450 0.000000 C6H11N3O 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 0 130.08370000000002 AuxInfo=1/0/N:6,9,8,10,5,7,2,4,3,1/CRV:2.3,4.3,6.3,8.2/rA:21ONNN2CCC3CC3C3HHHHHHHHHHH/rB:;;;s2;s5;s3s6;s1s5;s4s7;s3s4;s5;s6;s6;s8;s8;s2;s2;s3;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 2.6836861 0.8435736 0.7013853 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= 3403 NPrTT= 17263 LenC2= 3272 LenP2D= 11775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.25D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -473.911247615376 -473.930975646165 -0.019728030789 -474.062664713191 -0.131689067026 -474.069600611191 -0.006935898000 -474.084967596108 -0.015366984918 -474.086393398285 -0.001425802177 -474.086440636007 -0.000047237721 -474.086447429211 -0.000006793204 -474.086448235624 -0.000000806413 -474.086544499263 -0.000096263639 -474.086544673678 -0.000000174415 -474.086544676114 -0.000000002436 -474.086544715988 -0.000000039875 -474.086544718252 -0.000000002264 -474.086544718459 -0.000000000206 -474.086544718473 -0.000000000014 -474.086544718477 -0.000000000004 -474.086544718 17 4.718602305932e+02 -2.185551080726e+03 7.000869537374e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29208841. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29206585. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.84D-15 1.52D-09 XBig12= 1.34D+02 4.92D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.84D-15 1.52D-09 XBig12= 4.81D+01 1.77D+00. 63 vectors produced by pass 2 Test12= 4.84D-15 1.52D-09 XBig12= 2.25D-01 8.14D-02. 63 vectors produced by pass 3 Test12= 4.84D-15 1.52D-09 XBig12= 1.04D-04 1.19D-03. 33 vectors produced by pass 4 Test12= 4.84D-15 1.52D-09 XBig12= 1.24D-08 1.29D-05. 3 vectors produced by pass 5 Test12= 4.84D-15 1.52D-09 XBig12= 3.97D-13 9.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 288 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.399 2.779 86.810 4.510 -3.087 60.976 170.511 2.015 155.014 17.131 -13.866 102.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT605S 2017-09-11T07:43:15.000+02:00 -18.79039 -14.03160 -13.97849 -13.96885 -9.95813 -9.94295 -9.93528 -9.92467 -9.90329 -9.89644 -0.95064 -0.91469 -0.81269 -0.77963 -0.70367 -0.66215 -0.61940 -0.54274 -0.54141 -0.51507 -0.48792 -0.46722 -0.44087 -0.42875 -0.40643 -0.38851 -0.37177 -0.36184 -0.34996 -0.34496 -0.33128 -0.30913 -0.30282 -0.25329 -0.23032 -0.19585 -0.19067 -0.18149 -0.00350 0.01077 0.03328 0.06614 0.07972 0.10225 0.11207 0.12037 0.12755 0.13117 0.14165 0.15119 0.15554 0.16578 0.16805 0.18650 0.19575 0.21011 0.22090 0.23587 0.26153 0.27986 0.29017 0.29563 0.30955 0.32042 0.32473 0.33911 0.35343 0.37505 0.38507 0.40041 0.41536 0.43095 0.45246 0.46671 0.46781 0.47780 0.49764 0.51431 0.55486 0.57380 0.59159 0.61022 0.62648 0.64087 0.65913 0.67149 0.73559 0.76441 0.79081 0.82548 0.83839 0.84311 0.89579 0.92556 0.95516 0.96767 0.97098 0.99190 1.02152 1.04302 1.05530 1.11059 1.11434 1.14608 1.15804 1.24024 1.27234 1.35286 1.40649 1.47974 1.49380 1.63640 22.40449 22.48772 22.52602 22.59937 22.65728 22.69035 31.47201 31.48691 31.52915 41.44711 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 O N N N C C C C C C H H H H H H H H H H H -0.490871 -0.556645 -0.419191 -0.086052 -0.121664 -0.513439 0.405723 -0.378742 -0.477086 -0.250545 0.234315 0.248255 0.219576 0.206756 0.226496 0.272587 0.267561 0.340595 0.258456 0.251617 0.362299 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 -0.128572 -0.016497 -0.078596 -0.086052 0.112651 -0.045609 0.405723 0.054509 -0.218630 0.001071 0.00000 -2.25490553e+00 1.45640672e+00 2.80626470e-01 1.06399399e+02 2.77915301e+00 8.68095570e+01 4.50986114e+00 -3.08654513e+00 6.09764464e+01 -20.9729 -11.0382 -7.7709 -0.0008 -0.0007 -0.0002 77.1962 82.7621 128.0869 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 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