Gaussian 09 GINC-KIMIK2023 CBGUSER 000020779 EM64L-G09RevD.01 25-Apr-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 214.1867999999999 1 1 AuxInfo=1/0/N:10,11,15,9,12,13,14,8,2,3,4,5,6,7,1/E:(1,2)/CRV:5.3,6.3,7.3,8.1,10.2,11.2,12.2,14.2/rA:27SNN2N2N2NN2N1CCCC3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s7;s2;s9;s9;s2s3s4;s3s5s6;s1s4s5;s1;s9;s2;s10;s10;s10;s11;s11;s11;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7179.inp" -scrdir="/scratch/" chk=000020779.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 000020779 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 32 14 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 9 9 9 10 10 10 11 11 11 15 15 15 14 15 9 12 17 12 13 12 14 13 14 7 13 24 8 10 11 16 18 19 20 21 22 23 25 26 27 1.7808 1.8153 1.4428 1.3862 1.0137 1.3545 1.3427 1.3545 1.3429 1.3427 1.3428 1.435 1.4121 1.0134 1.0875 1.5231 1.5237 1.0978 1.095 1.0958 1.0956 1.0946 1.0952 1.0959 1.0934 1.0932 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 14 9 9 12 12 12 13 7 7 13 2 2 2 10 10 11 9 9 9 18 18 19 9 9 9 21 21 22 2 2 3 3 3 5 1 1 4 1 1 1 25 25 26 1 2 2 2 3 4 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 12 17 17 13 14 14 13 24 24 10 11 16 11 16 16 18 19 20 19 20 20 21 22 23 22 23 23 3 4 4 5 6 6 4 5 5 25 26 27 26 27 27 101.7743 123.7475 119.3705 116.8161 114.3349 114.3347 113.3722 122.227 121.5962 116.1767 110.3437 110.5377 109.6948 111.2431 106.4123 108.4995 111.0091 111.3025 110.7864 108.095 108.0077 107.4929 111.7953 110.7916 111.1273 107.5745 107.3995 107.9716 117.6706 117.6329 124.6965 126.6347 116.7097 116.6556 116.6794 116.6936 126.627 110.4908 109.0454 110.6707 108.5763 109.5854 108.4169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 6 6 7 7 8 8 1 1 -1 -2 180.9571 estimate D2E/DX2|estimate D2E/DX2 179.9956 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 15 15 14 14 14 12 12 12 17 17 17 9 9 17 17 13 13 12 12 14 14 12 12 14 14 13 13 7 7 24 24 2 2 2 11 11 11 16 16 16 2 2 2 10 10 10 16 16 16 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 15 15 15 9 9 9 9 9 9 12 12 12 12 12 12 13 13 12 12 14 14 13 13 14 14 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 5 25 26 27 10 11 16 10 11 16 3 4 3 4 2 4 5 6 2 3 1 5 3 6 1 4 3 5 3 5 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 -29.9977 150.0029 -55.8752 -175.136 65.6899 -158.3017 78.2239 -41.379 24.7481 -98.7263 141.6709 179.9095 -0.0623 -3.0686 176.9596 -179.961 0.0086 -0.0251 179.969 179.9661 -0.0035 -179.9855 0.0138 0.0333 -179.9608 179.9722 -0.0272 179.9617 -0.0435 0.0248 -179.9805 178.0146 -61.5304 58.0149 -58.9214 61.5337 -178.9211 59.0735 179.5285 -60.9262 -60.6146 179.4067 59.3709 176.4326 56.454 -63.5819 59.7061 -60.2725 179.6917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 131 162 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6282 LenP2D= 20485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.39D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00240 0.00435 0.00457 0.01104 0.01425 0.01570 0.01716 0.01963 0.02349 0.02405 0.02572 0.03767 0.04087 0.04682 0.04742 0.05443 0.05489 0.05752 0.05756 0.06339 0.08119 0.09546 0.09951 0.10512 0.14276 0.15139 0.15991 0.16000 0.16000 0.16010 0.16015 0.16032 0.16044 0.16079 0.16179 0.17001 0.17656 0.20704 0.21898 0.22626 0.24381 0.25233 0.25543 0.26194 0.26678 0.28167 0.29041 0.30039 0.30353 0.31067 0.33979 0.34138 0.34177 0.34183 0.34235 0.34242 0.34299 0.34425 0.34461 0.34563 0.36387 0.40023 0.45340 0.45819 0.46826 0.49119 0.51489 0.53408 0.54454 0.55282 0.58739 0.65109 1.76622 4.32352 RFO step: Lambda=-2.49419930D-07. 1 2 3 0.00185789 0.00000191 0.00000000 0.00000121 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 3.35496 3.56725 2.82546 2.53447 1.94195 2.65345 2.49922 2.63898 2.51392 2.65558 2.66477 2.66660 2.60515 1.93066 2.48989 2.91486 2.92197 2.08365 2.08452 2.09035 2.08538 2.08567 2.08565 2.08830 2.07506 2.07852 2.07513 1.73922 2.21437 2.05215 2.01638 1.97522 2.09817 2.07791 1.94351 2.08218 2.25750 1.89930 1.91361 1.84923 1.96515 1.92211 1.91081 1.90950 1.94520 1.94983 1.87361 1.88595 1.89725 1.94586 1.90951 1.94364 1.88832 1.89524 1.87926 2.03327 2.07885 2.17106 2.18752 2.30502 1.79064 2.18519 2.04151 2.05648 1.90978 1.82318 1.90992 1.93727 1.94274 1.93704 1.90140 3.13955 0.00096 3.14112 -1.04036 -3.11558 1.09259 -2.34342 1.78343 -0.27702 0.82521 -1.33113 2.89161 -3.12816 0.01670 -0.01313 3.13173 -3.13562 0.00252 0.00015 -3.14029 3.13359 -0.00446 -3.13965 0.00338 -0.00095 3.13977 -3.14117 -0.00090 3.13989 -0.00075 -0.00167 3.14088 3.10002 -1.11385 1.01248 -1.05788 1.01143 3.13775 1.08009 -3.13378 -1.00746 -1.02375 -3.11175 1.09608 -3.14089 1.05430 -1.02106 0.99798 -1.09002 3.11781 0.00001 -0.00008 -0.00007 -0.00003 -0.00001 -0.00008 -0.00003 -0.00008 -0.00007 -0.00007 0.00008 0.00004 0.00007 -0.00001 0.00024 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00004 0.00002 0.00000 0.00025 -0.00005 -0.00020 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00007 0.00002 0.00000 -0.00003 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00021 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00005 -0.00028 -0.00017 0.00004 -0.00002 -0.00003 -0.00001 -0.00001 0.00005 -0.00024 0.00001 -0.00051 0.00015 0.00001 0.00035 -0.00001 -0.00009 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00003 -0.00003 0.00005 0.00005 -0.00006 -0.00009 0.00024 0.00049 -0.00073 0.00006 0.00001 0.00011 0.00002 -0.00018 -0.00001 0.00004 0.00009 -0.00004 0.00005 -0.00005 -0.00009 0.00006 0.00009 0.00002 -0.00005 -0.00009 -0.00004 0.00005 0.00002 -0.00007 0.00007 0.00002 -0.00010 -0.00002 -0.00008 0.00010 0.00009 0.00010 0.00008 -0.00012 -0.00003 -0.00011 0.00003 0.00405 -0.00028 -0.00016 -0.00052 -0.00048 -0.00045 -0.00205 -0.00212 -0.00217 -0.00138 -0.00145 -0.00150 0.00017 0.00063 -0.00049 -0.00003 -0.00048 -0.00097 0.00044 -0.00018 0.00010 0.00059 0.00049 0.00036 0.00044 0.00091 -0.00097 -0.00085 0.00047 -0.00005 0.00068 0.00016 -0.00025 -0.00011 -0.00019 -0.00018 -0.00004 -0.00012 -0.00031 -0.00017 -0.00025 -0.00018 -0.00021 -0.00023 -0.00027 -0.00031 -0.00033 -0.00005 -0.00009 -0.00011 0.00001 -0.00016 -0.00007 -0.00009 0.00001 -0.00013 -0.00007 -0.00008 -0.00014 0.00006 0.00010 0.00002 -0.00004 -0.00001 0.00013 -0.00004 0.00003 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00010 -0.00011 0.00012 -0.00002 -0.00005 0.00009 0.00006 0.00000 0.00002 -0.00002 -0.00009 0.00009 0.00007 -0.00002 -0.00002 -0.00003 -0.00005 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00007 0.00008 -0.00003 0.00001 0.00002 0.00006 0.00009 -0.00015 0.00002 0.00011 0.00008 -0.00006 -0.00007 -0.00007 -0.00004 0.00095 -0.00023 -0.00015 0.00015 0.00015 0.00014 -0.00084 -0.00081 -0.00087 -0.00078 -0.00076 -0.00081 0.00012 0.00013 0.00006 0.00007 -0.00005 -0.00006 -0.00017 -0.00002 0.00008 0.00009 0.00018 0.00010 0.00037 0.00025 -0.00038 -0.00031 -0.00017 -0.00004 -0.00017 -0.00004 0.00018 0.00015 0.00017 0.00022 0.00020 0.00022 0.00015 0.00012 0.00014 0.00018 0.00019 0.00017 0.00024 0.00025 0.00022 0.00031 0.00031 0.00029 0.00006 -0.00043 -0.00024 -0.00005 -0.00002 -0.00016 -0.00008 -0.00009 -0.00009 -0.00018 0.00010 -0.00049 0.00011 0.00000 0.00048 -0.00004 -0.00006 0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00004 -0.00014 0.00009 0.00003 0.00000 0.00002 -0.00003 0.00024 0.00051 -0.00075 -0.00003 0.00010 0.00018 0.00000 -0.00020 -0.00004 -0.00001 0.00009 -0.00004 0.00006 -0.00002 -0.00007 0.00005 0.00011 0.00001 -0.00006 -0.00009 -0.00002 0.00004 -0.00006 0.00002 0.00004 0.00003 -0.00007 0.00004 0.00002 -0.00005 0.00011 0.00021 0.00017 -0.00018 -0.00010 -0.00018 -0.00001 0.00500 -0.00052 -0.00031 -0.00037 -0.00033 -0.00031 -0.00288 -0.00293 -0.00303 -0.00216 -0.00221 -0.00231 0.00029 0.00075 -0.00043 0.00004 -0.00053 -0.00103 0.00026 -0.00020 0.00018 0.00068 0.00067 0.00046 0.00081 0.00116 -0.00135 -0.00116 0.00030 -0.00009 0.00050 0.00012 -0.00007 0.00005 -0.00002 0.00004 0.00016 0.00010 -0.00017 -0.00005 -0.00011 0.00001 -0.00002 -0.00007 -0.00003 -0.00006 -0.00011 0.00026 0.00023 0.00018 3.35502 3.56682 2.82522 2.53442 1.94194 2.65329 2.49914 2.63889 2.51383 2.65540 2.66487 2.66611 2.60526 1.93065 2.49037 2.91481 2.92192 2.08367 2.08449 2.09035 2.08540 2.08568 2.08564 2.08831 2.07507 2.07853 2.07513 1.73927 2.21423 2.05224 2.01641 1.97522 2.09820 2.07788 1.94375 2.08269 2.25675 1.89927 1.91372 1.84941 1.96515 1.92191 1.91077 1.90950 1.94529 1.94979 1.87366 1.88593 1.89718 1.94590 1.90962 1.94365 1.88827 1.89516 1.87924 2.03331 2.07879 2.17108 2.18756 2.30505 1.79057 2.18523 2.04153 2.05643 1.90989 1.82339 1.91008 1.93709 1.94264 1.93686 1.90139 3.14455 0.00044 3.14082 -1.04072 -3.11590 1.09227 -2.34631 1.78049 -0.28006 0.82305 -1.33333 2.88930 -3.12787 0.01745 -0.01355 3.13177 -3.13615 0.00149 0.00041 -3.14050 3.13377 -0.00378 -3.13898 0.00384 -0.00014 3.14094 3.14066 -0.00205 3.14018 -0.00084 -0.00117 3.14099 3.09995 -1.11380 1.01246 -1.05784 1.01159 3.13785 1.07993 -3.13383 -1.00757 -1.02374 -3.11177 1.09601 -3.14092 1.05424 -1.02117 0.99824 -1.08979 3.11800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000047 0.005820 0.001858 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.002372e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 9 9 9 10 10 10 11 11 11 15 15 15 14 15 9 12 17 12 13 12 14 13 14 7 13 24 8 10 11 16 18 19 20 21 22 23 25 26 27 1.7754 1.8877 1.4952 1.3412 1.0276 1.4041 1.3225 1.3965 1.3303 1.4053 1.4101 1.4111 1.3786 1.0217 1.3176 1.5425 1.5462 1.1026 1.1031 1.1062 1.1035 1.1037 1.1037 1.1051 1.0981 1.0999 1.0981 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 14 9 9 12 12 12 13 7 7 13 2 2 2 10 10 11 9 9 9 18 18 19 9 9 9 21 21 22 2 2 3 3 3 5 1 1 4 1 1 1 25 25 26 1 2 2 2 3 4 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 12 17 17 13 14 14 13 24 24 10 11 16 11 16 16 18 19 20 19 20 20 21 22 23 22 23 23 3 4 4 5 6 6 4 5 5 25 26 27 26 27 27 99.6502 126.8739 117.5797 115.53 113.1719 120.2164 119.0554 111.3549 119.3 129.3451 108.8216 109.6421 105.9529 112.5948 110.1285 109.4816 109.4064 111.4519 111.7172 107.3497 108.0573 108.7046 111.4893 109.407 111.3623 108.1928 108.5895 107.6735 116.498 119.1091 124.3925 125.3357 132.0679 102.5964 125.2023 116.97 117.8277 109.4225 104.4606 109.4302 110.9972 111.3106 110.9843 -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 = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 6 7 8 1 -1 108.9423 -DE/DX|=|0.0002 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 15 15 14 14 14 12 12 12 17 17 17 9 9 17 17 13 13 12 12 14 14 12 12 14 14 13 13 7 7 24 24 2 2 2 11 11 11 16 16 16 2 2 2 10 10 10 16 16 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 15 15 15 9 9 9 9 9 9 12 12 12 12 12 12 13 13 12 12 14 14 13 13 14 14 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 5 25 26 27 10 11 16 10 11 16 3 4 3 4 2 4 5 6 2 3 1 5 3 6 1 4 3 5 3 5 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 0.0549 179.9731 -59.6081 -178.5094 62.6005 -134.2683 102.1827 -15.8722 47.281 -76.268 165.677 -179.2302 0.9567 -0.752 179.435 -179.6577 0.1443 0.0087 -179.9256 179.5416 -0.2556 -179.8889 0.1936 -0.0542 179.8958 180.0242 -0.0514 179.9023 -0.0428 -0.0959 179.959 177.6183 -63.8187 58.0106 -60.6122 57.9508 179.7801 61.8847 -179.5524 -57.7231 -58.6568 -178.2902 62.8007 -179.9598 60.4067 -58.5024 57.1801 -62.4533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1867999999999 AuxInfo=1/0/N:10,11,15,9,12,13,14,8,2,3,4,5,6,7,1/E:(1,2)/CRV:5.3,6.3,7.3,8.1,10.2,11.2,12.2,14.2/rA:27SNN2N2N2NN2N1CCCC3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s7;s2;s9;s9;s2s3s4;s3s5s6;s1s4s5;s1;s9;s2;s10;s10;s10;s11;s11;s11;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.012324 0.000000 4.461950 2.345256 0.000000 2.668723 2.344809 2.399583 0.000000 2.668855 4.092881 2.399477 2.399544 0.000000 5.012429 4.690306 2.345487 4.093127 2.344790 0.000000 5.216164 5.997141 3.682043 5.007416 2.779728 1.434990 0.000000 5.631390 7.026477 4.737472 5.852167 3.499136 2.522409 1.087506 0.000000 5.254981 1.442824 3.700111 2.816013 5.039109 6.018071 7.253531 8.240327 0.000000 6.701630 2.435106 4.738913 4.257032 6.378059 7.072729 8.390192 9.417220 1.523148 0.000000 5.357983 2.438456 4.385879 3.249071 5.450503 6.586620 7.746232 8.688232 1.523734 2.514670 0.000000 3.908460 1.386248 1.354484 1.354508 2.706633 3.557636 4.758980 5.748302 2.495132 3.734741 3.200315 0.000000 3.889788 3.538145 1.342738 2.681058 1.342720 1.412070 2.492849 3.492656 4.761351 5.935420 5.316936 2.266373 0.000000 1.780832 3.537980 2.681118 1.342855 1.342770 3.538007 4.121260 4.820551 4.157355 5.583581 4.489217 2.266488 2.244194 0.000000 1.815341 4.948077 5.148826 2.913785 3.984630 6.238839 6.664654 7.179435 4.745781 6.180498 4.436449 4.221127 4.963834 2.790374 0.000000 4.714176 2.086756 3.995247 2.581100 4.905741 6.194726 7.320627 8.247080 1.097813 2.114258 2.142077 2.698226 4.862863 3.866622 4.212817 0.000000 5.903318 1.013679 2.490703 3.245963 4.639414 4.744243 6.139004 7.209620 2.131649 2.574294 3.053237 2.053556 3.819565 4.317646 5.919753 2.935496 0.000000 7.124928 3.388578 5.713235 4.892400 7.155407 8.048381 9.326771 10.329769 2.171369 1.094982 2.766425 4.602611 6.848216 6.225584 6.382957 2.449904 3.643252 0.000000 7.395329 2.725034 4.929186 4.842936 6.813341 7.233432 8.608231 9.665902 2.175645 1.095788 2.791847 4.108715 6.210738 6.147064 6.873645 3.046416 2.504556 1.773437 0.000000 6.931654 2.690082 4.750560 4.499330 6.449669 6.998429 8.316753 9.343676 2.169030 1.095580 3.470793 3.888980 5.939443 5.753715 6.644859 2.459209 2.705061 1.772288 1.767137 0.000000 4.504603 2.728851 4.169576 2.717729 4.802178 6.171576 7.203082 8.076932 2.181406 3.476943 1.094623 2.997143 4.869110 3.789039 3.507853 2.498176 3.492233 3.762180 3.812157 4.322306 0.000000 5.887069 3.389790 5.425535 4.051013 6.347854 7.627541 8.755917 9.674369 2.169352 2.744169 1.095236 4.182710 6.323040 5.272518 4.715203 2.487262 3.992320 2.542357 3.110173 3.752586 1.766842 0.000000 6.123933 2.709879 4.546248 3.920711 5.883368 6.705144 7.920286 8.891490 2.174080 2.805895 1.095926 3.581453 5.564331 5.099901 5.267659 3.065458 2.997411 3.165857 2.637862 3.808473 1.765421 1.772368 0.000000 5.898780 4.732482 2.479663 4.630637 3.241753 1.013413 2.147100 3.168077 6.142680 7.032999 6.772048 3.823128 2.069662 4.311282 7.009773 6.451984 4.568149 8.066342 7.067629 6.911263 6.492355 7.841392 6.764988 0.000000 2.425008 4.771702 4.977345 2.959869 4.019705 6.101606 6.586090 7.140188 4.628693 6.099704 4.040907 4.096133 4.860309 2.940431 1.093407 4.338526 5.679460 6.347637 6.644533 6.694569 2.992551 4.396171 4.709778 6.816432 0.000000 2.405377 6.015806 6.216578 3.993652 4.868773 7.165859 7.456007 7.861684 5.714051 7.098130 5.317131 5.311409 5.945848 3.758457 1.093234 5.120578 6.994997 7.192967 7.820338 7.576559 4.394312 5.444290 6.157018 7.983661 1.775471 0.000000 2.427351 4.478178 5.111732 2.722941 4.354950 6.529373 7.125816 7.740533 4.033836 5.372125 3.841939 3.991901 5.167027 3.032314 1.093320 3.362175 5.485485 5.475411 6.155950 5.818960 3.090264 3.990529 4.803477 7.214937 1.786712 1.773624 0.000000 0.7138038 0.3317815 0.2357235 -14.16664 -14.16275 -14.14811 -10.19914 -10.16159 -10.14174 -10.04966 -10.02460 -9.98694 -9.98147 -7.82435 -5.84747 -5.84119 -5.83427 -1.35132 -1.15472 -1.10918 -1.02788 -1.00313 -0.96701 -0.88595 -0.86754 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8.563741 7.626559 7.317450 7.085504 8.449540 7.486311 0.000000 2.479472 4.641031 5.243153 2.839916 4.323263 6.400994 6.398757 5.251717 4.320036 5.584991 4.590623 4.123526 5.236579 2.967607 1.098075 3.404896 5.647311 5.739073 6.487237 5.792565 4.028121 4.762814 5.626631 7.345268 0.000000 2.410434 6.098724 6.427290 4.048221 4.995128 7.167675 6.863203 5.582216 5.816632 6.895033 6.290639 5.436112 6.164674 3.738472 1.099904 4.790453 7.113653 6.984890 7.889277 6.892644 5.816013 6.382074 7.349317 8.172085 1.811381 0.000000 2.479604 4.687727 5.283901 2.885132 4.347346 6.428597 6.417361 5.265904 4.372762 5.282981 5.168657 4.169113 5.269055 2.995530 1.098112 3.310848 5.696342 5.434249 6.309105 5.157168 4.948493 5.324406 6.208219 7.374668 1.813300 1.811272 0.000000 0.7403267 0.3706475 0.2610243 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= 174 174 174 174 174 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6333 LenP2D= 20734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.93D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1053.56837482893 -1053.19908073023 0.369294098696 -1053.32095204791 -0.121871317685 -1048.63879101473 4.682161033182 -1053.87901604883 -5.240225034096 -1053.57659919397 0.302416854857 -1053.85904888690 -0.282449692931 -1053.96051323690 -0.101464349998 -1053.96281475605 -0.002301519154 -1053.97015496713 -0.007340211080 -1053.97045033852 -0.000295371381 -1053.97079777082 -0.000347432300 -1053.97098206825 -0.000184297431 -1053.97102740901 -0.000045340767 -1053.97104215161 -0.000014742592 -1053.97104335951 -0.000001207909 -1053.97115922920 -0.000115869685 -1053.97115947851 -0.000000249309 -1053.97115919812 0.000000280389 -1053.97115954117 -0.000000343045 -1053.97115955818 -0.000000017015 -1053.97115955996 -0.000000001784 -1053.97115956008 -0.000000000117 -1053.97115956010 -0.000000000022 -1053.97115956014 -0.000000000039 -1053.97115956016 -0.000000000022 -1053.97115956 26 1.050742599831e+03 -4.621394419899e+03 1.434444546058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98726300e+00 1.69648849e+00 -5.10610186e-01 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 16 7 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.030363028 -0.008815996 0.006343149 -0.045716258 -0.006989665 0.003538729 -0.045449171 0.027120426 -0.005648726 0.000824210 -0.003174209 -0.000633347 -0.034671693 0.011635715 0.000154941 -0.060350970 -0.023264107 0.000270979 0.254833984 0.113185344 -0.004085395 -0.180099174 -0.082290141 0.003028832 0.021633231 -0.012497292 0.003888616 -0.001074154 0.008733898 0.003029696 0.001625540 -0.005567992 -0.008928540 0.062462301 0.017989786 -0.002219489 0.026213791 -0.027539098 0.006458690 0.022262484 -0.034420704 0.003828540 0.023304444 -0.001264433 -0.004440419 -0.006495820 -0.004560819 0.002384685 -0.001285606 0.009166574 -0.000455177 0.003084702 -0.002657789 -0.000315833 0.002894995 0.004754203 -0.005629620 -0.000172591 0.002314438 0.006353684 -0.004480200 -0.004422465 -0.000420975 0.005059345 -0.002107580 0.000983657 0.001780485 0.004952817 -0.003992557 -0.014708448 0.020735073 -0.002741518 0.000075960 0.002028272 -0.004107598 -0.004792512 -0.004986912 0.002224200 0.003604152 0.001942657 0.001130796 0.254833984 0.041350193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1054.06221361284 -1054.06224080206 -0.000027189220 -1054.06223955658 0.000001245481 -1054.06224118785 -0.000001631272 -1054.06224127189 -0.000000084045 -1054.06224130085 -0.000000028960 -1054.06224130188 -0.000000001026 -1054.06224130210 -0.000000000227 -1054.06224130208 0.000000000028 -1054.06224130209 -0.000000000017 -1054.06224130 10 1.050205292110e+03 -4.669098964760e+03 1.457855535474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 V V V V V V V V V V V V V V V V V V V -88.275138 -14.282600 -14.270695 -14.266578 -14.266530 -14.201561 -14.188981 -14.188879 -10.217638 -10.198910 -10.196600 -10.082922 -10.065057 -10.011041 -10.010493 -7.875868 -5.899188 -5.892556 -5.886338 -1.246069 -1.132275 -1.074032 -1.049212 -1.017392 -0.990638 -0.904171 -0.857090 -0.842272 -0.809290 -0.789206 -0.749003 -0.745824 -0.728762 -0.708419 -0.680395 -0.657060 -0.649012 -0.643510 -0.570629 -0.567689 -0.560053 -0.537981 -0.523524 -0.518897 -0.508483 -0.505334 -0.485747 -0.477619 -0.475801 -0.463748 -0.459894 -0.455993 -0.450616 -0.436800 -0.434283 -0.424584 -0.392838 -0.380472 -0.376740 -0.269032 -0.235135 -0.222014 -0.158517 -0.145022 -0.128457 -0.117064 -0.091701 -0.069959 -0.069078 -0.044359 -0.037161 -0.018528 -0.009613 -0.006277 0.003407 0.006658 0.013260 0.026809 0.031436 0.035725 0.045286 0.049804 0.057462 0.065640 0.070957 0.076361 0.084496 0.094896 0.098351 0.107957 0.117247 0.128563 0.139320 0.148284 0.151401 0.158432 0.163931 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74112 1.22722 0.97925 1.00592 1.11430 0.82844 1.79699 1.78854 1.80804 0.21001 0.21212 0.20890 0.69484 0.57709 0.82658 0.47582 0.26353 0.82335 1.15920 0.83104 0.83564 0.72309 0.97569 1.01065 1.11062 0.06585 0.17726 0.40968 1.15968 0.83037 0.88342 0.74073 0.88596 1.11586 0.94898 -0.11062 0.25511 0.29456 1.15962 0.83042 0.87783 0.72385 1.06953 0.97664 0.92140 0.12913 -0.00412 0.30287 1.15928 0.83085 0.84542 0.71705 0.94273 0.98792 1.13359 0.14181 0.12103 0.41041 1.15922 0.83100 0.84243 0.74895 0.92787 1.00434 1.15383 0.11045 0.20082 0.41334 1.16045 0.82954 0.96016 0.83624 1.06716 0.79697 0.85154 0.17633 0.00032 0.24360 1.16049 0.82947 0.96042 0.85852 0.76455 1.05083 0.89056 0.02151 0.14562 0.24874 1.17441 0.81414 0.73886 0.56001 0.75685 0.90593 0.90985 0.03284 0.14377 0.05296 1.17422 0.81435 0.72452 0.70193 0.90335 0.91448 0.90036 0.17465 0.18743 0.16392 1.17424 0.81434 0.72667 0.68947 0.92500 0.93489 0.85307 0.20022 0.20792 0.11201 1.17441 0.81431 0.78385 0.24257 0.88483 0.85721 0.79454 0.01101 0.18383 0.17990 1.17429 0.81433 0.78394 0.15412 0.90709 0.82702 0.84102 -0.10536 0.14890 0.15703 1.17443 0.81425 0.77922 0.47416 0.83923 0.91284 0.79711 0.12993 -0.04447 0.21310 1.17429 0.81429 0.73314 0.82732 0.76680 0.94257 0.98247 0.10493 0.20892 0.23947 0.51321 0.23645 0.48176 0.15748 0.50596 0.24517 0.50729 0.27360 0.50815 0.25289 0.50930 0.26005 0.50620 0.24857 0.50721 0.27070 0.46683 0.12135 0.50251 0.20076 0.50030 0.21409 0.50269 0.20057 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S N N N N N N N C C C C C C C H H H H H H H H H H H H 0.417934 -0.298738 -0.004056 0.012828 -0.290075 -0.392257 0.077699 0.069295 -0.089631 -0.659213 -0.637833 0.073535 0.297633 -0.089791 -0.794204 0.250336 0.360758 0.248863 0.219107 0.238953 0.230646 0.245231 0.222091 0.411819 0.296727 0.285606 0.296738 1.00000 1.20971899e+00 3.36102263e-01 -1.58419847e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0748 0.8543 -0.4027 3.2166 -63.2133 -63.7321 -92.0871 -8.6215 -0.3085 -2.0598 9.7975 9.2788 -19.0762 -8.6215 -0.3085 -2.0598 50.2475 20.0052 13.8924 -10.4497 82.2926 -3.4620 -8.8087 22.7163 6.9102 -0.6526 -3062.1455 -1331.9596 -269.6660 -219.4808 66.8402 -262.9644 17.2880 71.2997 54.1576 -715.1696 -586.4808 -344.1834 7.5055 26.6014 -56.2579 0 -1054.0622413 4.792E-9 5.933E-5 7.2841813,6.8985355,-14.1827168,-6.4099095,-0.2293609,-1.5313928 C01 [X(C7H12N7S1)] 0.9180804 0.7702731 -0.060832 @ 0.000071667 -0.000035779 0.000012126 0.000053022 -0.000020539 0.000028032 0.000032579 -0.000087678 0.000024689 -0.000069624 0.000069264 -0.000000524 -0.000002356 0.000119235 -0.000008717 -0.000135391 -0.000109578 0.000015282 -0.000093103 0.000245496 0.000005923 0.000039743 -0.000256379 -0.000013156 -0.000091911 0.000039523 -0.000039691 0.000015159 -0.000009181 -0.000020388 -0.000000817 -0.000010752 0.000040086 -0.000034622 -0.000009922 -0.000039911 0.000076787 0.000057028 -0.000043680 0.000137977 -0.000037453 0.000022576 -0.000118257 0.000052638 0.000004639 0.000019361 -0.000000582 0.000020050 -0.000006952 -0.000006035 -0.000000129 -0.000009026 0.000006854 -0.000000323 -0.000006407 0.000005545 0.000007563 -0.000003950 0.000008960 0.000000689 0.000003094 0.000000651 -0.000008097 -0.000002981 -0.000000007 -0.000007564 -0.000000111 -0.000002882 -0.000007372 0.000073936 0.000008451 -0.000010304 0.000012435 -0.000011432 0.000004837 0.000025737 -0.000005141 0.000009119 0.000014014 -0.000010307 0.000004247 214.1867999999999 AuxInfo=1/0/N:10,11,15,9,12,13,14,2,3,4,6,7,8,5,1/E:(1,2)/CRV:5.3,6.3,7.3,9.2,10.2,12.2,13.2/rA:27SNN2N2NNN2N2CCCC3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s2;s9;s9;s2s3s4;s3s5s6;s1s4s5;s1;s9;s2;s10;s10;s10;s11;s11;s11;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000020779 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H12N7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1867999999999 1 1 AuxInfo=1/0/N:10,11,15,9,12,13,14,2,3,4,6,7,8,5,1/E:(1,2)/CRV:5.3,6.3,7.3,9.2,10.2,12.2,13.2/rA:27SNN2N2NNN2N2CCCC3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s2;s9;s9;s2s3s4;s3s5s6;s1s4s5;s1;s9;s2;s10;s10;s10;s11;s11;s11;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8435.inp" -scrdir="/scratch/" chk=000020779-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 000020779 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 32 14 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000246 0.000067 0.084279 0.032718 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.672873e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1106.9758871629 182 420 182 59 59 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1867999999999 AuxInfo=1/0/N:10,11,15,9,12,13,14,2,3,4,6,7,8,5,1/E:(1,2)/CRV:5.3,6.3,7.3,9.2,10.2,12.2,13.2/rA:27SNN2N2NNN2N2CCCC3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s2;s9;s9;s2s3s4;s3s5s6;s1s4s5;s1;s9;s2;s10;s10;s10;s11;s11;s11;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.124710 0.000000 4.630067 2.334709 0.000000 2.764892 2.360348 2.477308 0.000000 2.722355 4.032854 2.423566 2.347256 0.000000 4.864595 4.779339 2.468348 4.049894 2.172614 0.000000 4.457217 5.776506 3.604428 4.507451 2.199638 1.411101 0.000000 3.171901 5.447352 3.613389 3.727375 1.434387 2.221336 1.317591 0.000000 5.458970 1.495169 3.771329 2.917894 5.070337 6.154405 7.024267 6.503606 0.000000 6.662233 2.470399 4.687492 4.166624 6.207546 7.097928 8.057911 7.625056 1.542476 0.000000 6.123984 2.486091 4.571244 3.769151 5.847094 6.893508 7.758675 7.244045 1.546241 2.569595 0.000000 4.050247 1.341185 1.404148 1.396489 2.691691 3.631618 4.500868 4.108218 2.537890 3.646366 3.447032 0.000000 4.036979 3.493262 1.322530 2.714115 1.405270 1.378586 2.304011 2.341119 4.812559 5.819532 5.594188 2.276436 0.000000 1.775368 3.574700 2.859155 1.330308 1.410136 3.515987 3.580497 2.576833 4.248146 5.463249 5.023773 2.364275 2.426526 0.000000 1.887709 5.006335 5.374513 2.961607 4.144962 6.302145 6.159043 4.937888 4.799146 5.925528 5.351856 4.343177 5.210164 2.799817 0.000000 4.662520 2.087470 4.000885 2.445038 4.763334 6.186091 6.863467 6.160986 1.102619 2.183016 2.178032 2.619644 4.809918 3.711520 3.802966 0.000000 6.017081 1.027637 2.432998 3.267988 4.573203 4.867938 6.035760 5.921666 2.171245 2.692733 2.919631 2.010676 3.739444 4.371839 6.018177 2.999326 0.000000 7.123922 3.427275 5.691933 4.839049 7.024374 8.084740 8.974378 8.440903 2.174099 1.103080 2.815688 4.545791 6.771457 6.129172 6.114292 2.525075 3.739856 0.000000 7.500789 2.771111 4.891009 4.863049 6.733601 7.332685 8.424654 8.142425 2.202462 1.106165 2.827593 4.074661 6.136448 6.156369 6.890233 3.110596 2.578983 1.779920 0.000000 6.550870 2.727094 4.614239 4.170139 6.041841 6.892182 7.819718 7.406297 2.203797 1.103536 3.534480 3.676960 5.665834 5.363268 5.931539 2.533644 2.948004 1.785838 1.795639 0.000000 5.576044 2.747917 4.407314 3.458570 5.388057 6.524911 7.280693 6.716823 2.204386 3.532062 1.103688 3.327981 5.260156 4.565204 4.906217 2.520403 3.294705 3.825269 3.844835 4.384371 0.000000 6.617859 3.439751 5.596356 4.498091 6.704977 7.904590 8.704311 8.095042 2.177857 2.815230 1.103679 4.386555 6.577368 5.736982 5.553843 2.522869 3.909236 2.611062 3.168910 3.827407 1.787977 0.000000 7.008172 2.779657 4.768546 4.511670 6.385833 7.120822 8.122388 7.768814 2.203843 2.830998 1.105082 3.885326 5.908936 5.752467 6.386486 3.105630 2.815151 3.176456 2.639545 3.847581 1.793588 1.783218 0.000000 5.883809 5.239899 2.918718 4.886428 3.180261 1.021659 2.108564 3.168210 6.690024 7.526799 7.397187 4.249042 2.174895 4.487672 7.285073 6.856679 5.132409 8.563741 7.626559 7.317450 7.085504 8.449540 7.486312 0.000000 2.479473 4.641031 5.243154 2.839916 4.323263 6.400994 6.398756 5.251718 4.320036 5.584991 4.590623 4.123526 5.236579 2.967607 1.098076 3.404895 5.647310 5.739072 6.487236 5.792564 4.028121 4.762814 5.626631 7.345268 0.000000 2.410434 6.098724 6.427290 4.048221 4.995128 7.167675 6.863203 5.582216 5.816631 6.895033 6.290639 5.436111 6.164673 3.738471 1.099904 4.790452 7.113653 6.984890 7.889276 6.892643 5.816013 6.382074 7.349317 8.172084 1.811382 0.000000 2.479604 4.687728 5.283902 2.885132 4.347347 6.428597 6.417362 5.265905 4.372762 5.282981 5.168657 4.169113 5.269055 2.995530 1.098111 3.310848 5.696342 5.434249 6.309105 5.157168 4.948493 5.324406 6.208219 7.374669 1.813300 1.811271 0.000000 C7H12N7S(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1867999999999 AuxInfo=1/0/N:10,11,15,9,12,13,14,2,3,4,6,7,8,5,1/E:(1,2)/CRV:5.3,6.3,7.3,9.2,10.2,12.2,13.2/rA:27SNN2N2NNN2N2CCCC3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s5s7;s2;s9;s9;s2s3s4;s3s5s6;s1s4s5;s1;s9;s2;s10;s10;s10;s11;s11;s11;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7403267 0.3706475 0.2610243 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= 7021 NPrTT= 35330 LenC2= 6333 LenP2D= 20734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.93D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1053.74350528825 -1052.72250308313 1.021002205122 -1053.56682451842 -0.844321435294 -1054.01479304028 -0.447968521861 -1054.01312505061 0.001667989672 -1054.03107344057 -0.017948389961 -1054.06114190626 -0.030068465686 -1054.06208266227 -0.000940756009 -1054.06216711674 -0.000084454469 -1054.06217871116 -0.000011594424 -1054.06226810564 -0.000089394483 -1054.06226724940 0.000000856244 -1054.06226846162 -0.000001212218 -1054.06226844122 0.000000020401 -1054.06226851086 -0.000000069648 -1054.06226852064 -0.000000009776 -1054.06226852093 -0.000000000293 -1054.06226852099 -0.000000000055 -1054.06226852101 -0.000000000025 -1054.06226852 19 1.050204987025e+03 -4.669098121009e+03 1.457854978299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741801. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.64D-15 1.19D-09 XBig12= 5.36D+02 1.36D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.64D-15 1.19D-09 XBig12= 2.10D+02 2.51D+00. 81 vectors produced by pass 2 Test12= 8.64D-15 1.19D-09 XBig12= 1.32D+00 1.33D-01. 81 vectors produced by pass 3 Test12= 8.64D-15 1.19D-09 XBig12= 7.89D-04 2.84D-03. 55 vectors produced by pass 4 Test12= 8.64D-15 1.19D-09 XBig12= 1.34D-07 5.61D-05. 14 vectors produced by pass 5 Test12= 8.64D-15 1.19D-09 XBig12= 1.59D-11 3.85D-07. 2 vectors produced by pass 6 Test12= 8.64D-15 1.19D-09 XBig12= 1.41D-15 5.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 395 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.514 -0.132 169.454 -0.390 -0.551 76.749 431.272 -27.606 354.743 -1.680 -3.180 116.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1327S 2017-04-25T14:08:09.000+02:00 -88.27516 -14.28260 -14.27069 -14.26658 -14.26652 -14.20156 -14.18899 -14.18889 -10.21765 -10.19892 -10.19660 -10.08293 -10.06507 -10.01105 -10.01050 -7.87589 -5.89921 -5.89258 -5.88636 -1.24607 -1.13228 -1.07403 -1.04921 -1.01740 -0.99064 -0.90418 -0.85709 -0.84227 -0.80929 -0.78921 -0.74901 -0.74583 -0.72876 -0.70842 -0.68040 -0.65706 -0.64901 -0.64351 -0.57063 -0.56769 -0.56006 -0.53799 -0.52353 -0.51890 -0.50849 -0.50534 -0.48574 -0.47762 -0.47580 -0.46375 -0.45990 -0.45600 -0.45062 -0.43680 -0.43429 -0.42459 -0.39285 -0.38048 -0.37674 -0.26903 -0.23513 -0.22202 -0.15856 -0.14504 -0.12846 -0.11708 -0.09170 -0.06996 -0.06908 -0.04437 -0.03717 -0.01854 -0.00962 -0.00628 0.00340 0.00665 0.01326 0.02680 0.03143 0.03571 0.04528 0.04975 0.05747 0.06562 0.07092 0.07632 0.08452 0.09495 0.09836 0.10794 0.11724 0.12856 0.13931 0.14829 0.15141 0.15842 0.16395 0.16857 0.17224 0.18493 0.19625 0.20806 0.21935 0.22463 0.23376 0.24942 0.25400 0.26761 0.27911 0.28527 0.28951 0.30582 0.31534 0.32981 0.34007 0.35132 0.35685 0.37558 0.38153 0.42060 0.43288 0.45070 0.46213 0.47098 0.47962 0.51855 0.52601 0.54148 0.55408 0.56503 0.58315 0.63363 0.63486 0.66634 0.68726 0.70467 0.71010 0.73962 0.75574 0.77544 0.82539 0.83575 0.84638 0.87720 0.91993 0.93215 0.94405 0.95221 0.95923 0.96507 0.98007 0.99740 1.00593 1.00842 1.06974 1.12103 1.12728 1.15481 1.20083 1.22812 1.25649 1.28837 1.34999 4.94476 4.96892 5.04646 7.26529 22.21433 22.23701 22.26639 22.38236 22.40356 22.50163 22.50690 31.09600 31.23498 31.25238 31.29234 31.31348 31.35687 31.36344 191.52057 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S N N N N N N N C C C C C C C H H H H H H H H H H H H 0.417828 -0.298751 -0.004087 0.012772 -0.289942 -0.392260 0.077698 0.069311 -0.089634 -0.659250 -0.637917 0.073550 0.297679 -0.089871 -0.794086 0.250341 0.360754 0.248873 0.219121 0.238958 0.230670 0.245239 0.222121 0.411821 0.296718 0.285607 0.296736 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S N N N N N N N C C C C C C C 0.417828 0.062004 -0.004087 0.012772 -0.289942 0.019560 0.077698 0.069311 0.160707 0.047702 0.060113 0.073550 0.297679 -0.089871 0.084975 1.00000 1.05116491e+00 -5.79081028e-01 -2.39654148e-02 2.11513526e+02 -1.32337182e-01 1.69454344e+02 -3.90110537e-01 -5.51123132e-01 7.67488752e+01 -9.4601 -3.2344 -0.0010 0.0015 0.0024 3.2525 6.8201 51.2443 83.1646 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.0847 51.2184 83.1599 90.1841 109.3447 120.5828 153.1952 161.5036 209.2756 217.7921 231.5562 244.2496 273.5615 312.1914 367.8436 390.0339 422.4988 433.6347 496.7667 578.2714 593.7302 627.6761 636.8516 667.1398 677.3925 678.9498 729.6659 733.7052 768.6684 837.7536 888.4274 894.4358 926.3375 938.8789 946.4759 971.4224 977.4575 985.9524 1007.9311 1072.3974 1133.7208 1135.9301 1157.5270 1198.5013 1225.4436 1272.8679 1309.5958 1321.9335 1348.1985 1351.0259 1374.5717 1388.4864 1404.7551 1434.0369 1437.8579 1446.4057 1459.0652 1462.7546 1466.6279 1484.1600 1484.7428 1596.8279 1645.0684 2990.4864 2993.3783 3035.4742 3059.9531 3087.3609 3099.2659 3101.0873 3106.8185 3166.7525 3174.5043 3493.1789 3587.7810 2.8125 4.1277 4.0979 3.7155 1.1042 4.6131 5.6524 4.1403 1.0297 9.3629 4.6795 1.2016 2.7538 9.7789 3.4966 6.2344 3.4740 3.0440 4.5583 7.9714 9.4767 10.6905 7.9988 1.4176 8.3896 2.3294 8.7102 2.3230 3.6840 2.7357 3.8895 5.7109 1.1997 8.8161 1.4425 3.2380 4.2749 1.1795 1.4993 5.2375 2.4164 2.6964 2.0180 3.1534 7.2695 6.9173 1.6217 2.3809 1.2810 1.5045 1.7289 1.1953 1.2093 1.4086 1.0568 1.3706 2.8692 1.0495 1.0461 1.0496 1.1024 8.0251 9.3894 1.0375 1.0363 1.0276 1.0873 1.0996 1.0988 1.1002 1.1000 1.1053 1.1070 1.0769 1.0853 0.0001 0.0064 0.0167 0.0178 0.0078 0.0395 0.0782 0.0636 0.0266 0.2617 0.1478 0.0422 0.1214 0.5615 0.2788 0.5588 0.3654 0.3372 0.6628 1.5705 1.9683 2.4815 1.9114 0.3717 2.2681 0.6327 2.7323 0.7368 1.2825 1.1312 1.8088 2.6919 0.6065 4.5788 0.7614 1.8003 2.4064 0.6755 0.8974 3.5488 1.8299 2.0499 1.5930 2.6687 6.4319 6.6031 1.6387 2.4514 1.3718 1.6180 1.9247 1.3578 1.4060 1.7067 1.2873 1.6894 3.5989 1.3230 1.3257 1.3622 1.4319 12.0563 14.9712 5.4664 5.4710 5.5785 5.9984 6.1755 6.2185 6.2340 6.2559 6.5309 6.5730 7.7422 8.2306 0.2564 0.5428 4.7969 0.1974 0.2270 0.5593 2.3564 2.3467 0.0738 0.5390 2.9947 0.2333 1.9479 6.0766 3.0031 0.4094 3.4345 1.8094 6.2319 7.6370 2.9739 7.0324 3.8018 57.3645 5.4272 99.4349 12.9412 31.9182 60.9869 3.8014 23.3537 46.4278 4.1009 13.0214 1.2942 40.0619 23.6376 4.9533 16.7129 3.0819 15.9659 15.6226 68.0237 43.4943 19.0920 18.5170 10.7876 57.1121 62.4534 30.7110 29.1846 21.3210 18.8067 17.3863 23.6833 43.4329 361.7485 1.4981 8.0901 25.0021 49.7553 1031.6911 346.3341 12.9085 10.9322 0.9974 0.5315 6.9210 28.5429 16.7369 18.1654 0.3121 2.4924 136.1443 278.4960 16 7 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 -0.05 0.00 0.01 0.09 0.00 0.01 0.05 -0.01 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.01 0.09 -0.13 0.16 -0.11 0.18 -0.21 0.03 0.00 0.01 0.05 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.05 0.28 0.00 0.01 0.11 -0.13 0.17 -0.10 -0.09 0.12 -0.31 -0.25 0.30 -0.06 0.28 -0.30 0.16 0.19 -0.22 0.03 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