Gaussian 09 GINC-KIMIK2106 CBGUSER 000145775 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.10389999999995 0 1 AuxInfo=1/0/N:14,11,13,10,9,7,8,12,4,5,6,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:21OO1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s2s3;s5;s1s7;s4;s7s9;s8;s1s6;s11s12;s9;s10;s11;s4;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22731.inp" -scrdir="/scratch/" chk=000145775.chk nprocshared=8 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 000145775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 R22 1 1 2 3 4 4 4 5 6 7 7 8 9 9 10 11 11 12 13 14 14 14 8 12 6 6 5 9 17 7 12 8 10 11 10 14 15 13 16 13 18 19 20 21 1.3591 1.3588 1.2664 1.2666 1.344 1.364 1.0124 1.3358 1.3962 1.4743 1.4076 1.3756 1.3735 1.4718 1.0809 1.4153 1.0813 1.3756 1.0809 1.0948 1.0948 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 2 2 3 5 5 8 1 1 7 4 4 10 7 7 9 8 8 13 1 1 6 11 11 12 9 9 9 19 19 20 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 9 17 17 7 3 12 12 8 10 10 7 11 11 10 14 14 9 15 15 13 16 16 6 13 13 12 18 18 19 20 21 20 21 21 106.6362 113.831 118.1958 127.9733 103.1152 120.1507 119.9248 119.9245 121.8259 112.7117 125.4624 124.327 110.5468 125.1261 105.8617 122.2546 131.8836 104.4803 128.7338 126.7859 106.1317 127.2064 126.662 115.5125 110.5561 133.9314 106.1292 127.2511 126.6197 110.7477 110.7538 111.1302 108.3297 107.8783 107.8807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 9 17 5 5 17 17 4 4 2 2 3 3 5 5 10 10 5 5 8 8 1 1 7 7 4 4 14 14 4 4 4 10 10 10 8 8 16 16 1 1 6 6 1 1 1 1 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 8 8 12 12 5 5 9 9 9 9 7 7 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 7 11 6 13 7 7 10 14 10 14 8 10 1 13 1 13 1 11 1 11 9 15 9 15 13 16 13 16 7 15 7 15 19 20 21 19 20 21 12 18 12 18 11 18 11 18 -179.9931 0.0071 179.9979 -0.004 0.0111 179.9886 -0.0085 179.9561 -179.9834 -0.0187 -179.9915 -0.0095 -179.9984 0.0041 -0.0192 179.9832 179.9801 -0.0202 0.0005 -179.9998 0.0048 -179.9804 179.986 0.0008 -0.0074 179.9923 179.9929 -0.0074 0.0021 179.9877 -179.9578 0.0279 -60.1761 60.0345 179.9327 119.7782 -120.0112 -0.1129 0.0047 -179.9992 -179.995 0.0011 -0.0005 -179.9966 179.9972 0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 126 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= 4851 NPrTT= 25515 LenC2= 4346 LenP2D= 15057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.29D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01106 0.01140 0.01695 0.01743 0.01763 0.01819 0.02044 0.02115 0.02128 0.02164 0.02169 0.02237 0.02265 0.02305 0.02325 0.07285 0.07537 0.10064 0.14265 0.15701 0.16000 0.16000 0.16039 0.16071 0.16090 0.16885 0.22032 0.23870 0.24182 0.24720 0.24992 0.25009 0.25214 0.27614 0.32153 0.34224 0.34265 0.34339 0.35649 0.35831 0.35875 0.35915 0.36416 0.38624 0.40095 0.41552 0.44768 0.44976 0.45621 0.47726 0.49187 0.51068 0.53817 0.55786 0.58632 0.75985 0.77288 RFO step: Lambda=-1.50732719D-06. 1 2 0.00102530 0.00000075 0.00000196 0.00000194 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 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 2.66174 2.65028 2.45994 2.44638 2.61125 2.63177 1.92489 2.60583 2.69957 2.73096 2.71105 2.64767 2.64881 2.83749 2.05350 2.70286 2.05393 2.63221 2.05355 2.08970 2.08969 2.08076 1.84513 1.99161 2.06318 2.22839 1.79798 2.18140 2.02535 2.07644 2.09036 1.95027 2.24255 2.03619 1.91444 2.33256 1.83816 2.14304 2.30199 1.84677 2.21356 2.22286 1.87318 2.18137 2.22863 2.05943 1.93501 2.28875 1.85702 2.23787 2.18830 1.95222 1.95224 1.91775 1.88232 1.87810 1.87812 -3.14159 0.00001 3.14159 -0.00001 0.00001 -3.14156 0.00000 3.14148 3.14157 -0.00013 3.14158 -0.00001 3.14128 -0.00031 0.00028 -3.14131 -3.14159 0.00000 0.00000 3.14159 0.00001 3.14159 -3.14158 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14158 -3.14148 0.00013 -1.05831 1.05546 3.14018 2.08315 -2.08627 -0.00155 -0.00001 3.14159 3.14158 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00032 -0.00010 0.00018 0.00020 0.00017 0.00019 0.00006 0.00007 0.00042 -0.00034 0.00022 0.00009 0.00029 0.00006 0.00005 0.00018 0.00004 0.00016 0.00002 0.00009 0.00009 0.00005 -0.00005 -0.00003 0.00002 0.00002 0.00005 -0.00001 -0.00005 0.00006 -0.00001 0.00004 -0.00003 -0.00022 -0.00001 0.00022 0.00002 0.00000 -0.00002 -0.00007 0.00004 0.00003 0.00000 0.00004 -0.00004 0.00006 0.00011 -0.00017 -0.00006 -0.00001 0.00006 0.00002 0.00003 -0.00005 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 0.00055 0.00031 0.00016 0.00033 0.00016 0.00003 0.00054 0.00016 -0.00016 0.00000 0.00011 -0.00006 0.00009 0.00001 -0.00014 0.00003 -0.00004 0.00003 0.00002 0.00002 0.00006 -0.00015 -0.00003 0.00003 0.00000 -0.00007 0.00010 -0.00012 -0.00002 -0.00027 -0.00012 0.00039 -0.00094 -0.00007 0.00101 0.00003 -0.00001 -0.00002 0.00020 -0.00031 0.00011 0.00012 -0.00039 0.00027 0.00024 -0.00005 -0.00018 0.00015 0.00017 -0.00032 0.00001 0.00001 -0.00019 0.00006 0.00006 0.00006 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00022 0.00021 -0.00020 -0.00021 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 -0.00001 -0.00005 0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00080 -0.00067 -0.00001 0.00002 0.00001 0.00009 0.00007 -0.00022 0.00054 -0.00067 0.00030 -0.00010 0.00051 0.00007 0.00009 0.00045 0.00009 0.00022 0.00001 0.00017 0.00017 0.00005 -0.00017 -0.00006 -0.00002 0.00009 0.00010 -0.00019 -0.00003 0.00022 0.00020 0.00021 -0.00041 -0.00043 -0.00005 0.00049 0.00011 0.00004 -0.00015 -0.00036 0.00027 0.00009 0.00007 0.00039 -0.00047 0.00000 0.00049 -0.00049 -0.00033 -0.00018 0.00052 0.00011 0.00012 -0.00013 -0.00008 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00006 0.00006 -0.00006 -0.00006 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 0.00003 0.00001 0.00007 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00125 -0.00012 0.00030 0.00018 0.00033 0.00026 0.00010 0.00032 0.00070 -0.00083 0.00030 0.00001 0.00045 0.00016 0.00011 0.00031 0.00012 0.00018 0.00004 0.00020 0.00020 0.00011 -0.00032 -0.00010 0.00001 0.00009 0.00002 -0.00008 -0.00014 0.00022 -0.00006 0.00009 -0.00002 -0.00137 -0.00012 0.00150 0.00014 0.00003 -0.00017 -0.00016 -0.00004 0.00020 0.00019 0.00000 -0.00020 0.00024 0.00043 -0.00067 -0.00018 -0.00001 0.00020 0.00013 0.00013 -0.00032 -0.00003 0.00005 0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00003 0.00028 0.00027 -0.00025 -0.00026 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00010 0.00003 -0.00004 0.00011 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 2.66298 2.65016 2.46024 2.44656 2.61158 2.63203 1.92500 2.60615 2.70027 2.73014 2.71136 2.64769 2.64926 2.83765 2.05361 2.70317 2.05406 2.63238 2.05359 2.08990 2.08989 2.08087 1.84481 1.99152 2.06319 2.22848 1.79800 2.18132 2.02521 2.07666 2.09030 1.95035 2.24253 2.03482 1.91431 2.33406 1.83830 2.14307 2.30181 1.84661 2.21352 2.22306 1.87338 2.18138 2.22843 2.05967 1.93544 2.28808 1.85684 2.23785 2.18850 1.95235 1.95237 1.91742 1.88229 1.87814 1.87816 3.14159 0.00000 3.14159 0.00000 -0.00001 -3.14158 0.00000 3.14150 3.14157 -0.00012 3.14159 0.00002 3.14156 -0.00003 0.00002 -3.14157 -3.14157 0.00002 0.00000 3.14158 -0.00001 3.14157 -3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14158 -3.14148 0.00012 -1.05835 1.05556 3.14021 2.08311 -2.08616 -0.00151 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000422 0.000097 0.003145 0.001026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.268677e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 4 4 5 6 7 7 8 9 9 10 11 11 12 13 14 14 14 8 12 6 6 5 9 17 7 12 8 10 11 10 14 15 13 16 13 18 19 20 21 1.4085 1.4025 1.3017 1.2946 1.3818 1.3927 1.0186 1.3789 1.4286 1.4452 1.4346 1.4011 1.4017 1.5015 1.0867 1.4303 1.0869 1.3929 1.0867 1.1058 1.1058 1.1011 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 8 5 5 9 4 2 2 3 5 5 8 1 1 7 4 4 10 7 7 9 8 8 13 1 1 6 11 11 12 9 9 9 19 19 20 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 12 9 17 17 7 3 12 12 8 10 10 7 11 11 10 14 14 9 15 15 13 16 16 6 13 13 12 18 18 19 20 21 20 21 21 105.7181 114.111 118.2116 127.6774 103.0165 124.9848 116.0438 118.9714 119.769 111.7421 128.4889 116.6653 109.6891 133.6456 105.3185 122.7872 131.8943 105.8119 126.8275 127.3606 107.3255 124.9834 127.6912 117.9965 110.8678 131.1357 106.3996 128.2203 125.3802 111.8542 111.855 109.8789 107.8489 107.607 107.6081 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 8 8 9 17 5 5 17 17 4 4 2 2 3 3 5 5 10 10 5 5 8 8 1 1 7 7 4 4 14 14 4 4 4 10 10 10 8 8 16 16 1 1 6 1 1 1 1 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 8 8 12 12 5 5 9 9 9 9 7 7 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 7 11 6 13 7 7 10 14 10 14 8 10 1 13 1 13 1 11 1 11 9 15 9 15 13 16 13 16 7 15 7 15 19 20 21 19 20 21 12 18 12 18 11 18 11 180.0002 0.0004 179.9996 -0.0008 0.0005 -179.9984 -0.0003 179.9937 179.9985 -0.0076 179.9992 -0.0006 179.9819 -0.0176 0.0158 -179.9837 -179.9996 0.0001 0.0002 179.9999 0.0005 179.9998 -179.9993 0.0 0.0001 -180.0 -179.9996 0.0003 -0.0001 -179.9995 -179.9933 0.0074 -60.6365 60.4732 179.9193 119.3556 -119.5347 -0.0886 -0.0005 180.0 179.9995 0.0 0.0008 -179.9997 -179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10389999999995 AuxInfo=1/0/N:14,11,13,10,9,7,8,12,4,5,6,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:21OO1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s2s3;s5;s1s7;s4;s7s9;s8;s1s6;s11s12;s9;s10;s11;s4;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.497017 0.000000 2.616396 2.195321 0.000000 4.596480 7.992860 7.105781 0.000000 3.710753 6.923247 6.317245 1.343993 0.000000 2.330169 1.266445 1.266572 6.910171 5.931686 0.000000 2.506095 5.901067 5.063758 2.098940 1.335838 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85932 0.95731 0.86302 1.00889 1.22945 1.22801 0.14679 0.32500 0.42877 1.13270 0.85887 0.98600 0.92844 0.93991 1.30766 1.06311 0.21457 0.41341 0.37369 1.13271 0.85885 0.98739 0.92894 1.37236 0.88463 1.05061 0.44187 0.18210 0.37037 1.15918 0.83104 0.84130 0.71249 0.97339 0.99559 1.14271 0.15165 0.15835 0.42493 1.15987 0.83012 0.89803 0.78680 0.81984 1.13403 0.92725 -0.05155 0.25193 0.28171 1.15949 0.83059 0.89334 0.57819 0.99518 0.98233 1.00164 0.10430 0.09000 0.30704 1.17424 0.81396 0.76516 0.36267 0.89423 0.89180 0.85240 -0.05742 0.02210 0.23305 1.17434 0.81384 0.77488 0.33128 0.88706 0.83859 0.83856 -0.11637 -0.03064 0.19292 1.17432 0.81410 0.76605 0.26049 0.95905 0.81403 0.82668 -0.07193 -0.12278 0.20207 1.17422 0.81410 0.74415 0.54424 0.90462 0.94887 0.82945 0.07451 0.20940 0.25372 1.17427 0.81412 0.75189 0.51826 0.90225 0.95746 0.80346 0.03038 0.14378 0.23737 1.17419 0.81411 0.77683 0.20064 0.74071 0.90278 0.95713 -0.04238 0.02226 0.19843 1.17433 0.81414 0.75607 0.51481 0.95055 0.91879 0.77254 0.10091 0.11258 0.22166 1.17410 0.81435 0.72366 0.69974 0.90303 0.92864 0.94089 0.18243 0.22345 0.20268 0.51092 0.19956 0.50899 0.19882 0.49438 0.16849 0.50857 0.19985 0.51095 0.24425 0.51094 0.24438 0.50962 0.22912 -8.7289 2.2879 0.0012 9.0238 -76.0021 -79.1059 -80.5272 13.0589 -0.0086 0.0004 2.5430 -0.5608 -1.9821 13.0589 -0.0086 0.0004 -222.0784 16.7325 0.0027 -9.5888 33.3079 0.0171 12.7647 -2.1958 -0.0027 0.0038 -3813.4930 -672.9380 -84.5344 32.3732 -0.1216 40.6059 0.0210 -0.0205 -0.0099 -744.3718 -647.3916 -139.2574 0.0097 0.0080 -22.2221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10389999999995 AuxInfo=1/0/N:14,11,13,10,9,7,8,12,4,5,6,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:21OO1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s2s3;s5;s1s7;s4;s7s9;s8;s1s6;s11s12;s9;s10;s11;s4;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.586825 0.000000 2.716011 2.302803 0.000000 4.573946 8.063479 7.163740 0.000000 3.695773 6.987195 6.399484 1.381813 0.000000 2.426650 1.301745 1.294571 6.990832 6.021821 0.000000 2.428885 5.906147 5.084448 2.160842 1.378948 4.833819 0.000000 1.408530 4.552407 4.094849 3.544150 2.443127 3.588197 1.445164 0.000000 4.316762 7.903582 6.635001 1.392675 2.328351 6.712912 2.262467 3.677780 0.000000 2.973243 6.550338 5.233943 2.221647 2.329223 5.335879 1.434628 2.593706 1.401691 0.000000 2.297128 4.276337 4.554953 4.425246 3.102253 3.671673 2.616596 1.401089 4.867600 3.935631 0.000000 1.402468 2.316949 2.346963 5.748210 4.682271 1.428552 3.593957 2.240798 5.655290 4.349046 2.260726 0.000000 2.301918 2.918896 3.686717 5.717397 4.454475 2.568843 3.713664 2.280864 5.958596 4.826901 1.430291 1.392905 0.000000 5.619624 9.181990 7.693018 2.541446 3.747375 7.942883 3.748833 5.136198 1.501534 2.651450 6.362236 7.000424 7.412733 0.000000 2.845922 6.248903 4.622800 3.281872 3.371746 4.970063 2.260068 2.996819 2.234769 1.086666 4.397904 4.239654 5.011171 3.074284 0.000000 3.340323 5.183410 5.634859 4.396403 3.014600 4.705036 3.025681 2.211469 5.128953 4.450594 1.086896 3.318793 2.264514 6.624463 5.100823 0.000000 5.550243 8.989125 8.168501 1.018610 2.068268 7.952896 3.122270 4.440814 2.170539 3.216875 5.164628 6.672670 6.522190 2.864920 4.253822 4.957268 0.000000 3.344159 2.822804 4.228182 6.683361 5.371445 2.967948 4.751439 3.339360 7.008852 5.906358 2.269332 2.207692 1.086694 8.475327 6.094218 2.767154 7.433492 0.000000 6.279069 9.830045 8.382557 2.891435 4.156732 8.606938 4.331179 5.725796 2.171089 3.362996 6.888821 7.636961 7.986600 1.105822 3.826031 7.072303 2.977034 9.031181 0.000000 6.280187 9.831284 8.384165 2.890413 4.156213 8.608319 4.331521 5.726377 2.171095 3.363869 6.889142 7.638031 7.987263 1.105818 3.827524 7.072231 2.975156 9.031786 1.787539 0.000000 5.614872 9.071177 7.366643 3.432949 4.467684 7.791018 4.147496 5.405619 2.142750 2.811944 6.733091 7.017340 7.625092 1.101091 2.822298 7.149908 3.907297 8.708589 1.780973 1.780982 0.000000 1.9008149 0.3200018 0.2743709 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= 149 149 149 149 149 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25515 LenC2= 4331 LenP2D= 14946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.41D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -697.627610337653 -697.747068359013 -0.119458021360 -697.936096963912 -0.189028604899 -697.597240838921 0.338856124991 -697.938357984018 -0.341117145097 -697.821554472109 0.116803511909 -697.976686647712 -0.155132175603 -697.979038678266 -0.002352030554 -697.981673389811 -0.002634711544 -697.981696787120 -0.000023397309 -697.981698347625 -0.000001560505 -697.981695374631 0.000002972994 -697.981695218417 0.000000156214 -697.981695511359 -0.000000292943 -697.981695468531 0.000000042829 -697.981695564550 -0.000000096019 -697.981695566745 -0.000000002196 -697.981695567061 -0.000000000315 -697.981695567075 -0.000000000014 -697.981695567081 -0.000000000006 -697.981695567 20 6.960610258976e+02 -3.298400277766e+03 1.071113074825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181836. IVT= 91896 IEndB= 91896 NGot= 2818572288 MDV= 2747252313 LenX= 2747252313 LenY= 2747228156 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.43422178e+00 9.00124390e-01 4.79370099e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.022956402 -0.036091012 0.000000814 0.032938147 0.034853004 -0.000008355 -0.020225941 -0.039083020 -0.000018604 -0.027950180 0.011499670 0.000021325 0.009169393 0.039044436 -0.000014756 0.010110043 -0.010028256 0.000042239 0.064270353 -0.024761666 0.000008393 -0.055283903 0.022390909 -0.000018761 -0.015212316 -0.014403638 0.000008482 0.008097262 -0.018646609 -0.000007053 0.011203237 0.019274663 0.000010308 0.012216138 0.008030396 -0.000011351 0.014166143 0.017012417 -0.000004978 -0.007906277 -0.006451746 -0.000035776 0.003268656 -0.002385086 -0.000008080 -0.003895687 0.001393888 0.000004028 -0.005127063 0.001757170 -0.000003256 0.004293675 0.001335451 0.000001401 -0.006143404 -0.000700374 0.005177678 -0.006140361 -0.000695408 -0.005135814 0.001108488 -0.003345188 -0.000007884 0.064270353 0.017581683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -698.001117554243 -698.001194330149 -0.000076775906 -698.001167473805 0.000026856345 -698.001206295530 -0.000038821725 -698.001206851203 -0.000000555673 -698.001207110832 -0.000000259629 -698.001207208233 -0.000000097400 -698.001207209899 -0.000000001666 -698.001207210083 -0.000000000183 -698.001207210128 -0.000000000045 -698.001207210136 -0.000000000008 -698.001207210 11 6.950195023936e+02 -3.270941487588e+03 1.058152744496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181836. IVT= 91896 IEndB= 91896 NGot= 2818572288 MDV= 2747252313 LenX= 2747252313 LenY= 2747228156 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.863569 -18.789935 -18.787912 -14.207924 -14.094443 -14.048431 -10.018330 -10.002426 -9.974971 -9.961535 -9.949200 -9.937382 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85921 0.96140 0.89243 0.99482 1.19293 1.22835 0.18515 0.33305 0.44177 1.13278 0.85882 0.99105 0.93558 0.94989 1.26546 1.06449 0.23561 0.40650 0.38387 1.13279 0.85880 0.99304 0.93410 1.35555 0.87376 1.04889 0.44468 0.19117 0.37576 1.15926 0.83104 0.84027 0.73578 0.96383 0.97924 1.13181 0.17187 0.16403 0.43288 1.16004 0.82998 0.90731 0.82200 0.79916 1.10376 0.91603 -0.02923 0.26125 0.29318 1.15960 0.83055 0.88993 0.62996 0.97667 0.96564 0.98826 0.10928 0.08854 0.31305 1.17430 0.81398 0.76526 0.39335 0.88993 0.88067 0.84297 -0.08546 0.02401 0.23979 1.17445 0.81381 0.77832 0.37402 0.88289 0.81020 0.83348 -0.12865 -0.05593 0.20154 1.17441 0.81416 0.76521 0.30276 0.94102 0.79795 0.81647 -0.07728 -0.12306 0.20687 1.17429 0.81414 0.74570 0.55565 0.89136 0.93527 0.82085 0.06953 0.20459 0.25858 1.17432 0.81417 0.75152 0.52977 0.88906 0.94742 0.80201 0.03418 0.14931 0.24133 1.17432 0.81413 0.77644 0.24351 0.72333 0.88764 0.93504 -0.04986 0.01925 0.20582 1.17437 0.81417 0.75869 0.51204 0.94689 0.90590 0.76661 0.10888 0.09735 0.22599 1.17415 0.81438 0.72224 0.71610 0.89419 0.91652 0.93574 0.18316 0.21858 0.20912 0.50800 0.20380 0.50677 0.20765 0.49103 0.17300 0.50490 0.20330 0.50628 0.25013 0.50629 0.25021 0.50711 0.23323 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 O O N N N C C C C C C C C H H H H H H H -0.221514 -0.224056 -0.208550 -0.410026 -0.063490 0.048524 0.061207 0.315870 0.381485 -0.469958 -0.333093 0.270394 -0.310889 -0.784181 0.288191 0.285574 0.335970 0.291805 0.243584 0.243495 0.259659 0.00000 -3.35128972e+00 8.48578690e-01 4.79411285e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.5181 2.1569 0.0012 8.7870 -73.8213 -79.0265 -81.3371 13.8169 0.0014 -0.0014 4.2403 -0.9649 -3.2755 13.8169 0.0014 -0.0014 -221.3197 14.3235 -0.0183 -7.9327 28.9439 0.0171 13.5421 -3.3032 -0.0068 -0.0001 -3775.9379 -720.1947 -86.1989 44.8960 0.1591 43.3504 0.0043 0.0970 -0.0105 -754.8159 -660.5309 -147.8479 -0.0338 0.0460 -22.6642 0 -698.0012072 6.505E-9 1.671E-4 3.1525736,-0.717354,-2.4352196,10.2725059,0.0010124,-0.0010662 C01 [X(C8H7N3O3)] -3.3512897 0.8485787 0.0004794 @ 0.000235439 -0.000308147 0.000004587 0.000156181 0.000085547 0.000027482 -0.000004664 -0.000205140 0.000026998 -0.000157807 0.000109357 0.000001347 0.000120013 0.000095473 -0.000002525 0.000206371 -0.000111827 -0.000076663 0.000451094 0.000101881 0.000001408 -0.000603892 0.000351375 0.000000373 -0.000175678 -0.000062054 0.000000760 0.000215760 -0.000287720 -0.000001413 -0.000092906 -0.000001114 -0.000000890 -0.000610931 0.000050715 0.000015855 0.000341210 0.000117755 0.000003713 0.000018373 0.000006781 -0.000000559 0.000019446 -0.000045997 -0.000000261 0.000017862 0.000055781 -0.000000613 -0.000046192 0.000033761 0.000000345 -0.000007421 0.000036008 -0.000000024 -0.000062935 0.000006794 0.000064520 -0.000062519 0.000006129 -0.000064631 0.000043196 -0.000035359 0.000000192 186.10389999999995 AuxInfo=1/0/N:14,11,13,10,9,7,8,12,4,5,6,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:21OO1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s2s3;s5;s1s7;s4;s7s9;s8;s1s6;s11s12;s9;s10;s11;s4;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000145775 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H7N3O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.10389999999995 0 1 AuxInfo=1/0/N:14,11,13,10,9,7,8,12,4,5,6,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:21OO1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s2s3;s5;s1s7;s4;s7s9;s8;s1s6;s11s12;s9;s10;s11;s4;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14807.inp" -scrdir="/scratch/" chk=000145775-Freq.chk nprocshared=8 mem=21GB #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 000145775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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| 0.000624 0.000169 0.005768 0.002240 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.988872e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 819.7680522919 154 364 154 50 50 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 0 186.10389999999995 AuxInfo=1/0/N:14,11,13,10,9,7,8,12,4,5,6,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:21OO1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s2s3;s5;s1s7;s4;s7s9;s8;s1s6;s11s12;s9;s10;s11;s4;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.586824 0.000000 2.716011 2.302803 0.000000 4.573945 8.063478 7.163739 0.000000 3.695773 6.987195 6.399485 1.381813 0.000000 2.426650 1.301745 1.294571 6.990832 6.021822 0.000000 2.428885 5.906147 5.084448 2.160841 1.378949 4.833819 0.000000 1.408530 4.552407 4.094849 3.544149 2.443128 3.588197 1.445164 0.000000 4.316762 7.903581 6.635001 1.392674 2.328351 6.712912 2.262467 3.677779 0.000000 2.973243 6.550337 5.233943 2.221646 2.329223 5.335879 1.434627 2.593706 1.401692 0.000000 2.297128 4.276336 4.554953 4.425245 3.102254 3.671673 2.616596 1.401089 4.867601 3.935631 0.000000 1.402467 2.316948 2.346963 5.748210 4.682271 1.428552 3.593957 2.240799 5.655290 4.349046 2.260726 0.000000 2.301918 2.918896 3.686718 5.717398 4.454476 2.568843 3.713664 2.280864 5.958597 4.826902 1.430291 1.392906 0.000000 5.619624 9.181990 7.693017 2.541445 3.747374 7.942883 3.748832 5.136197 1.501533 2.651450 6.362236 7.000423 7.412733 0.000000 2.845922 6.248903 4.622800 3.281871 3.371746 4.970064 2.260068 2.996819 2.234769 1.086666 4.397904 4.239654 5.011171 3.074283 0.000000 3.340322 5.183410 5.634860 4.396402 3.014600 4.705037 3.025681 2.211469 5.128953 4.450594 1.086896 3.318794 2.264514 6.624463 5.100823 0.000000 5.550242 8.989124 8.168500 1.018610 2.068267 7.952896 3.122270 4.440814 2.170539 3.216875 5.164628 6.672670 6.522190 2.864919 4.253821 4.957267 0.000000 3.344158 2.822804 4.228183 6.683361 5.371445 2.967948 4.751439 3.339360 7.008852 5.906357 2.269332 2.207693 1.086693 8.475326 6.094218 2.767153 7.433491 0.000000 6.279069 9.830045 8.382557 2.891434 4.156732 8.606938 4.331178 5.725796 2.171089 3.362996 6.888821 7.636961 7.986600 1.105823 3.826031 7.072303 2.977034 9.031181 0.000000 6.280188 9.831284 8.384165 2.890413 4.156213 8.608319 4.331521 5.726377 2.171095 3.363870 6.889142 7.638031 7.987264 1.105818 3.827524 7.072231 2.975156 9.031786 1.787539 0.000000 5.614872 9.071176 7.366643 3.432948 4.467684 7.791018 4.147495 5.405618 2.142749 2.811943 6.733091 7.017340 7.625092 1.101091 2.822298 7.149907 3.907296 8.708588 1.780973 1.780981 0.000000 C8H7N3O3 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 0 186.10389999999995 AuxInfo=1/0/N:14,11,13,10,9,7,8,12,4,5,6,2,3,1/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:21OO1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s2s3;s5;s1s7;s4;s7s9;s8;s1s6;s11s12;s9;s10;s11;s4;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 1.9008149 0.3200018 0.2743709 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25515 LenC2= 4331 LenP2D= 14946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.41D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -697.651673563047 -697.762254078255 -0.110580515209 -697.916608966816 -0.154354888560 -694.523123271849 3.393485694966 -697.573463856107 -3.050340584257 -697.971322095193 -0.397858239087 -697.994384941517 -0.023062846324 -697.998749821122 -0.004364879605 -698.001085695304 -0.002335874181 -698.001181458958 -0.000095763654 -698.001188532481 -0.000007073523 -698.001189605598 -0.000001073117 -698.001208888044 -0.000019282445 -698.001208871240 0.000000016803 -698.001208906669 -0.000000035428 -698.001208949772 -0.000000043103 -698.001209048864 -0.000000099092 -698.001209052186 -0.000000003321 -698.001209052504 -0.000000000318 -698.001209052499 0.000000000005 -698.001209052517 -0.000000000018 -698.001209053 21 6.950195019967e+02 -3.270941520971e+03 1.058152757629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182088. IVT= 92148 IEndB= 92148 NGot= 2818572288 MDV= 2747252061 LenX= 2747252061 LenY= 2747227904 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= 11935 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= 2818571920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096368. 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= 11935 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= 7.88D-15 1.52D-09 XBig12= 1.06D+03 2.85D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.88D-15 1.52D-09 XBig12= 6.31D+02 9.12D+00. 63 vectors produced by pass 2 Test12= 7.88D-15 1.52D-09 XBig12= 2.74D+00 2.32D-01. 63 vectors produced by pass 3 Test12= 7.88D-15 1.52D-09 XBig12= 2.82D-03 7.16D-03. 55 vectors produced by pass 4 Test12= 7.88D-15 1.52D-09 XBig12= 7.18D-07 9.58D-05. 16 vectors produced by pass 5 Test12= 7.88D-15 1.52D-09 XBig12= 9.74D-11 1.92D-06. 2 vectors produced by pass 6 Test12= 7.88D-15 1.52D-09 XBig12= 2.14D-14 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 325 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.882 -4.322 127.170 -0.014 0.001 51.845 517.151 -38.446 333.244 -0.035 0.006 77.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT572.100S 2017-07-21T12:51:41.000+02:00 -18.86357 -18.78994 -18.78791 -14.20792 -14.09444 -14.04843 -10.01833 -10.00243 -9.97497 -9.96154 -9.94920 -9.93738 -9.93019 -9.92299 -1.10198 -1.05504 -0.98614 -0.94211 -0.79433 -0.77448 -0.75898 -0.74350 -0.66958 -0.66614 -0.59335 -0.56662 -0.55773 -0.52231 -0.48859 -0.48353 -0.47221 -0.44526 -0.43349 -0.43089 -0.41651 -0.41358 -0.40613 -0.39817 -0.38577 -0.38165 -0.36545 -0.35391 -0.28904 -0.28274 -0.26589 -0.25479 -0.24837 -0.24026 -0.22905 -0.21748 -0.13341 -0.07230 -0.03359 -0.00014 0.02899 0.04618 0.05113 0.06527 0.08118 0.09645 0.11185 0.11590 0.11765 0.12197 0.13022 0.15104 0.15429 0.16209 0.17496 0.19615 0.20537 0.21134 0.22392 0.23177 0.23397 0.24930 0.25055 0.28035 0.28175 0.29304 0.30142 0.31442 0.31457 0.33684 0.34002 0.35621 0.36071 0.36072 0.38055 0.40822 0.42474 0.42503 0.43511 0.44434 0.45477 0.46779 0.49068 0.51412 0.51697 0.53988 0.55345 0.55743 0.56578 0.57432 0.58836 0.59782 0.63240 0.63864 0.65521 0.68533 0.71768 0.72869 0.75183 0.77073 0.77515 0.78459 0.81386 0.85119 0.85990 0.88213 0.90264 0.91963 0.94802 0.96478 0.97046 1.03347 1.04269 1.05498 1.11702 1.14749 1.16472 1.22765 1.26830 1.33168 1.34131 1.36730 1.47237 1.57135 1.72787 1.73980 22.26882 22.40311 22.44481 22.52436 22.59278 22.63210 22.69821 22.72116 31.34284 31.39622 31.52233 41.45969 41.48834 41.55623 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 O O N N N C C C C C C C C H H H H H H H -0.221514 -0.224059 -0.208552 -0.410029 -0.063496 0.048528 0.061208 0.315865 0.381479 -0.469954 -0.333094 0.270393 -0.310880 -0.784178 0.288196 0.285581 0.335971 0.291798 0.243584 0.243495 0.259658 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N N N C C C C C C C C -0.221514 -0.224059 -0.208552 -0.074058 -0.063496 0.048528 0.061208 0.315865 0.381479 -0.181758 -0.047513 0.270393 -0.019082 -0.037441 0.00000 -3.34200712e+00 8.84450366e-01 4.79032363e-04 2.38882370e+02 -4.32161623e+00 1.27169899e+02 -1.41686571e-02 7.82443410e-04 5.18454108e+01 -14.1822 -6.0279 -4.3053 -0.0009 -0.0005 0.0005 48.1804 53.1524 62.9069 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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