Gaussian 09 GINC-KIMIK2073 CBGUSER 000194234 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 247.63719999999984 0 1 AuxInfo=1/0/N:13,15,8,9,14,12,7,16,11,10,1,6,5,4,3,2/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:25ClSO1O1NN2CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;s7;s2s8;s2s3s7;s4s5;s11;s12;s6s12;s13;s1s6s15;s7;s8;s8;s9;s9;s5;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18237.inp" -scrdir="/scratch/" chk=000194234.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000194234 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 12 12 13 13 14 15 15 16 9 10 10 11 7 11 22 14 16 8 10 17 9 18 19 20 21 12 13 14 15 23 24 16 25 1.7184 1.8258 1.7994 1.1901 1.2162 1.471 1.4031 1.0151 1.3557 1.3581 1.5416 1.534 1.1359 1.5225 1.1095 1.1093 1.1061 1.1051 1.4923 1.4023 1.41 1.3957 1.0937 1.1002 1.4054 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 9 7 7 11 14 5 5 5 8 8 10 7 7 7 9 9 18 2 2 2 8 8 20 2 2 3 4 4 5 11 11 13 12 12 15 6 6 12 13 13 16 1 1 6 2 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 11 22 22 16 8 10 17 10 17 17 9 18 19 18 19 19 8 20 21 20 21 21 3 7 7 5 12 12 13 14 14 15 23 23 12 24 24 16 25 25 6 15 15 95.6712 120.4305 117.3305 122.052 117.6017 112.0136 110.2275 108.7662 108.5741 109.6136 107.5438 109.168 110.7703 109.8984 110.6785 111.0141 105.2718 106.0646 109.455 109.25 112.3701 112.4362 107.2283 122.2219 108.614 129.1639 121.0417 124.7122 114.2272 121.4872 119.2233 119.2242 119.3055 120.5102 120.1811 122.1138 116.3721 121.5137 117.661 121.3854 120.9524 116.8652 119.0579 124.0769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 10 10 10 9 9 11 11 11 22 22 22 7 7 22 22 16 16 14 14 5 5 5 10 10 10 17 17 17 5 5 8 8 17 17 7 7 7 18 18 18 19 19 19 4 4 5 5 11 11 14 14 11 11 13 13 12 12 23 23 13 13 25 25 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 9 9 9 10 10 7 7 7 7 7 7 11 11 11 11 14 14 16 16 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 20 21 3 7 8 10 17 8 10 17 4 12 4 12 12 24 1 15 9 18 19 9 18 19 9 18 19 2 3 2 3 2 3 2 20 21 2 20 21 2 20 21 13 14 13 14 15 23 15 23 6 24 6 24 16 25 16 25 1 6 1 6 17.7327 -103.7174 139.1486 -177.1995 2.6499 118.5475 -120.4459 -2.7693 -66.321 54.6856 172.3622 -6.9002 174.6058 178.2032 -0.2907 -1.0052 178.7941 179.9999 -0.0538 158.4225 36.3038 -79.6009 36.465 -85.6537 158.4416 -80.7501 157.1312 41.2266 -145.3561 34.4796 -22.3155 157.5202 96.2151 -83.9492 -33.3965 86.1628 -152.7429 88.7775 -151.6632 -30.5689 -154.6976 -35.1384 85.9559 122.5394 -54.4987 -59.0303 123.9316 -178.1658 1.1835 -1.1277 178.2215 178.7166 -1.0724 1.6108 -178.1783 0.1385 179.7418 -179.2129 0.3904 -179.5733 0.4815 0.8216 -179.1236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 150 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6389 LenP2D= 20793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.36D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00426 0.00488 0.00791 0.01060 0.01668 0.01746 0.02009 0.02052 0.02072 0.02095 0.02103 0.02154 0.02245 0.02418 0.03497 0.04284 0.04726 0.04775 0.05139 0.05488 0.05842 0.06819 0.07170 0.08506 0.11016 0.11234 0.14568 0.15837 0.15931 0.16003 0.16055 0.18950 0.19892 0.21110 0.22517 0.23182 0.23486 0.23826 0.24628 0.24791 0.24983 0.25023 0.25459 0.27084 0.27791 0.28517 0.29634 0.30707 0.31068 0.32614 0.32739 0.33010 0.33129 0.33621 0.33948 0.34401 0.34853 0.35738 0.41160 0.43233 0.44670 0.45120 0.45619 0.46645 0.51712 0.52915 0.92982 1.05468 RFO step: Lambda=-1.03728813D-06. 1 2 3 0.00175791 0.00000261 0.00000000 0.00000234 0.00000120 0.00000120 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.44495 3.61079 3.48461 2.35845 2.40626 2.76039 2.61445 1.93452 2.57565 2.53438 2.92120 2.91745 2.10332 2.91358 2.08804 2.08251 2.08170 2.07738 2.84298 2.68561 2.68031 2.66342 2.07092 2.06719 2.67007 2.06362 1.59497 2.10921 2.03419 2.12916 2.05124 2.03324 1.89797 1.90127 1.86790 1.87733 1.88080 1.85240 1.91099 1.92592 1.92865 1.94572 1.89981 1.84832 1.87926 1.87281 1.96206 1.97495 1.92032 2.18392 1.92213 2.17671 2.11993 2.12507 2.03813 2.17573 2.05338 2.05367 2.08897 2.12534 2.06844 2.14927 2.04389 2.09000 2.04478 2.12586 2.11252 2.04321 2.06165 2.17831 0.37837 -1.72406 2.49254 -3.03601 0.07525 1.25085 -2.92098 -0.87557 -2.04384 0.06751 2.11292 -0.11555 3.03743 -3.09559 0.05739 -0.00802 3.12649 -3.14047 -0.00549 2.92996 0.84800 -1.24274 0.80273 -1.27923 2.91322 -1.21426 2.98696 0.89622 -2.72200 0.38941 -0.51192 2.59949 1.50276 -1.66902 -0.73099 1.31667 -2.77779 1.33935 -2.89617 -0.70744 -2.82866 -0.78099 1.40773 2.81095 -0.29937 -0.34207 2.83079 -3.12194 -0.01256 -0.01163 3.09776 3.12898 -0.00535 0.01643 -3.11790 -0.00035 3.13193 -3.11078 0.02149 -3.13871 0.00957 0.01213 -3.12278 0.00012 0.00004 -0.00041 -0.00020 -0.00023 0.00002 -0.00003 -0.00002 0.00006 -0.00014 -0.00011 0.00016 -0.00012 0.00003 0.00005 0.00004 0.00002 -0.00002 0.00006 0.00002 -0.00002 -0.00004 -0.00002 -0.00002 0.00008 0.00001 0.00008 -0.00010 -0.00005 0.00014 -0.00001 -0.00004 0.00005 -0.00003 -0.00002 0.00006 -0.00002 0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00004 -0.00007 0.00000 0.00003 0.00002 0.00004 -0.00003 0.00003 0.00001 -0.00004 -0.00017 0.00008 0.00009 0.00012 -0.00011 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00002 0.00003 0.00000 0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00005 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00014 0.00007 -0.00074 -0.00002 -0.00006 0.00007 -0.00012 0.00009 0.00003 -0.00007 -0.00019 0.00035 -0.00011 0.00008 0.00004 0.00008 0.00002 -0.00001 0.00008 0.00003 -0.00005 0.00001 -0.00003 -0.00003 0.00008 -0.00001 0.00026 -0.00015 -0.00039 0.00043 -0.00002 -0.00023 0.00027 0.00008 0.00016 0.00003 -0.00033 0.00023 -0.00002 0.00026 -0.00010 0.00000 -0.00035 -0.00020 -0.00010 0.00010 0.00004 0.00013 0.00001 0.00004 0.00005 -0.00012 -0.00032 0.00009 0.00023 0.00017 -0.00016 0.00001 -0.00001 0.00008 -0.00006 0.00002 -0.00007 0.00005 -0.00003 0.00000 0.00004 -0.00001 -0.00002 0.00003 0.00017 0.00027 0.00026 0.00058 -0.00064 -0.00319 -0.00293 -0.00312 -0.00399 -0.00373 -0.00393 0.00083 0.00060 0.00175 0.00152 0.00030 0.00033 -0.00006 -0.00010 -0.00035 -0.00034 -0.00007 -0.00067 -0.00067 -0.00039 -0.00038 -0.00037 -0.00010 0.00087 -0.00034 0.00086 -0.00035 0.00081 -0.00040 0.00027 0.00006 0.00021 0.00033 0.00012 0.00026 -0.00018 -0.00039 -0.00025 0.00096 0.00010 0.00119 0.00033 -0.00034 0.00019 0.00051 0.00104 0.00029 0.00027 -0.00051 -0.00053 -0.00033 0.00011 -0.00085 -0.00041 0.00008 0.00012 -0.00036 -0.00032 0.00055 0.00044 -0.00136 -0.00003 -0.00010 0.00005 0.00003 -0.00004 0.00014 -0.00029 -0.00052 0.00019 -0.00018 0.00014 0.00012 0.00003 0.00002 -0.00006 0.00008 0.00005 -0.00005 -0.00008 -0.00004 -0.00003 0.00010 0.00001 0.00024 -0.00029 -0.00049 0.00042 -0.00003 -0.00002 -0.00033 -0.00010 -0.00049 0.00099 -0.00004 0.00020 -0.00009 0.00049 -0.00016 0.00012 -0.00053 0.00010 -0.00038 0.00013 0.00005 0.00013 -0.00005 0.00036 -0.00005 -0.00027 -0.00023 0.00004 0.00019 0.00032 -0.00032 0.00000 0.00003 0.00007 -0.00011 -0.00003 -0.00014 0.00017 -0.00009 0.00007 0.00002 0.00006 -0.00018 0.00013 -0.00307 -0.00299 -0.00280 0.00250 0.00358 0.00265 0.00173 0.00144 0.00004 -0.00088 -0.00117 -0.00054 -0.00048 0.00230 0.00236 -0.00024 -0.00056 0.00011 0.00059 0.00007 0.00019 0.00060 0.00089 0.00102 0.00143 0.00070 0.00083 0.00124 -0.00267 -0.00159 -0.00323 -0.00214 -0.00235 -0.00127 0.00169 0.00132 0.00140 0.00161 0.00124 0.00132 0.00091 0.00054 0.00062 0.00078 0.00092 0.00073 0.00086 0.00055 0.00018 0.00040 0.00003 -0.00037 -0.00003 -0.00025 0.00009 -0.00009 -0.00022 0.00026 0.00013 0.00006 -0.00043 0.00019 -0.00030 0.00069 0.00052 -0.00210 -0.00006 -0.00016 0.00012 -0.00009 0.00005 0.00017 -0.00035 -0.00071 0.00053 -0.00029 0.00022 0.00016 0.00011 0.00004 -0.00008 0.00016 0.00008 -0.00010 -0.00007 -0.00007 -0.00006 0.00018 0.00000 0.00050 -0.00045 -0.00088 0.00084 -0.00005 -0.00025 -0.00005 -0.00002 -0.00034 0.00101 -0.00037 0.00043 -0.00011 0.00075 -0.00026 0.00012 -0.00088 -0.00009 -0.00048 0.00022 0.00009 0.00026 -0.00004 0.00040 -0.00001 -0.00039 -0.00055 0.00013 0.00042 0.00049 -0.00047 0.00001 0.00003 0.00016 -0.00018 -0.00001 -0.00021 0.00021 -0.00012 0.00006 0.00006 0.00005 -0.00020 0.00015 -0.00291 -0.00272 -0.00254 0.00308 0.00294 -0.00054 -0.00120 -0.00169 -0.00395 -0.00461 -0.00510 0.00029 0.00012 0.00405 0.00388 0.00006 -0.00024 0.00005 0.00049 -0.00028 -0.00015 0.00054 0.00022 0.00035 0.00104 0.00032 0.00045 0.00114 -0.00180 -0.00193 -0.00237 -0.00249 -0.00155 -0.00167 0.00197 0.00138 0.00161 0.00194 0.00136 0.00159 0.00073 0.00015 0.00037 0.00174 0.00102 0.00191 0.00119 0.00020 0.00036 0.00091 0.00108 -0.00007 0.00023 -0.00075 -0.00045 -0.00042 -0.00011 -0.00059 -0.00028 0.00014 -0.00031 -0.00017 -0.00062 3.44564 3.61131 3.48251 2.35839 2.40610 2.76051 2.61436 1.93458 2.57582 2.53402 2.92049 2.91799 2.10302 2.91381 2.08820 2.08262 2.08174 2.07730 2.84315 2.68569 2.68021 2.66335 2.07085 2.06713 2.67025 2.06362 1.59547 2.10876 2.03331 2.12999 2.05120 2.03299 1.89792 1.90125 1.86756 1.87834 1.88043 1.85282 1.91088 1.92667 1.92839 1.94584 1.89894 1.84823 1.87878 1.87304 1.96215 1.97521 1.92028 2.18432 1.92212 2.17631 2.11939 2.12520 2.03854 2.17622 2.05290 2.05368 2.08900 2.12550 2.06826 2.14926 2.04368 2.09022 2.04466 2.12592 2.11257 2.04326 2.06144 2.17847 0.37547 -1.72677 2.49001 -3.03293 0.07819 1.25031 -2.92219 -0.87725 -2.04779 0.06290 2.10783 -0.11526 3.03755 -3.09154 0.06127 -0.00796 3.12626 -3.14042 -0.00500 2.92968 0.84785 -1.24220 0.80295 -1.27888 2.91425 -1.21394 2.98741 0.89736 -2.72380 0.38748 -0.51429 2.59700 1.50121 -1.67069 -0.72903 1.31806 -2.77617 1.34130 -2.89481 -0.70585 -2.82793 -0.78085 1.40811 2.81269 -0.29835 -0.34016 2.83198 -3.12174 -0.01220 -0.01071 3.09883 3.12891 -0.00512 0.01568 -3.11835 -0.00077 3.13181 -3.11137 0.02122 -3.13857 0.00926 0.01196 -3.12340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000406 0.000063 0.008531 0.001758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.349261e-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 R23 R24 R25 R26 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 12 12 13 13 14 15 15 16 9 10 10 11 7 11 22 14 16 8 10 17 9 18 19 20 21 12 13 14 15 23 24 16 25 1.823 1.9107 1.844 1.248 1.2733 1.4607 1.3835 1.0237 1.363 1.3411 1.5458 1.5438 1.113 1.5418 1.1049 1.102 1.1016 1.0993 1.5044 1.4212 1.4184 1.4094 1.0959 1.0939 1.4129 1.092 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 7 7 11 14 5 5 5 8 8 10 7 7 7 9 9 18 2 2 2 8 8 20 2 2 3 4 4 5 11 11 13 12 12 15 6 6 12 13 13 16 1 1 6 2 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 11 22 22 16 8 10 17 10 17 17 9 18 19 18 19 19 8 20 21 20 21 21 3 7 7 5 12 12 13 14 14 15 23 23 12 24 24 16 25 25 6 15 15 91.385 120.8488 116.5506 121.9917 117.5276 116.4961 108.7457 108.935 107.0228 107.5632 107.7617 106.1345 109.4919 110.3471 110.5036 111.4816 108.8513 105.9011 107.6736 107.3043 112.4176 113.1564 110.0264 125.1296 110.1297 124.7161 121.4633 121.7573 116.7761 124.6601 117.65 117.6669 119.6891 121.7731 118.5127 123.1442 117.1061 119.7484 117.157 121.8026 121.0382 117.067 118.1237 124.8082 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 10 10 10 9 9 11 11 11 22 22 22 7 7 22 22 16 16 14 14 5 5 5 10 10 10 17 17 17 5 5 8 8 17 17 7 7 7 18 18 18 19 19 19 4 4 5 5 11 11 14 14 11 11 13 13 12 12 23 23 13 13 25 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 9 9 9 10 10 7 7 7 7 7 7 11 11 11 11 14 14 16 16 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 20 21 3 7 8 10 17 8 10 17 4 12 4 12 12 24 1 15 9 18 19 9 18 19 9 18 19 2 3 2 3 2 3 2 20 21 2 20 21 2 20 21 13 14 13 14 15 23 15 23 6 24 6 24 16 25 16 25 1 6 1 21.6792 -98.7812 142.8121 -173.9507 4.3112 71.6686 -167.3601 -50.1664 -117.1033 3.868 121.0616 -6.6204 174.0322 -177.3643 3.2883 -0.4594 179.1347 -179.9355 -0.3147 167.8744 48.5868 -71.2038 45.9932 -73.2944 166.915 -69.5722 171.1403 51.3497 -155.9591 22.3116 -29.331 148.9397 86.1018 -95.6275 -41.8828 75.4398 -159.1554 76.7392 -165.9381 -40.5334 -162.0703 -44.7476 80.6571 161.0555 -17.1528 -19.5992 162.1926 -178.8741 -0.7196 -0.6661 177.4884 179.2774 -0.3065 0.9413 -178.6426 -0.0199 179.4461 -178.2344 1.2315 -179.8347 0.5482 0.695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.63719999999984 AuxInfo=1/0/N:13,15,8,9,14,12,7,16,11,10,1,6,5,4,3,2/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:25ClSO1O1NN2CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;s7;s2s8;s2s3s7;s4s5;s11;s12;s6s12;s13;s1s6s15;s7;s8;s8;s9;s9;s5;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.430009 0.000000 8.555343 2.633952 0.000000 6.676556 5.398523 4.263945 0.000000 6.685053 3.941404 2.909402 2.281986 0.000000 2.628008 8.635763 7.083180 4.359395 4.704123 0.000000 8.145797 2.711668 2.464858 2.787922 1.471033 6.097469 0.000000 8.948857 2.681377 3.631619 3.846979 2.498102 6.814102 1.541605 0.000000 10.371053 1.825795 3.847544 5.034768 3.781319 8.294762 2.497128 1.522452 0.000000 8.806574 1.799377 1.190095 3.931856 2.465288 7.064861 1.534034 2.497274 2.687114 0.000000 5.943146 5.133621 3.807239 1.216159 1.403071 3.765639 2.494658 3.574038 4.892884 3.557483 0.000000 4.452764 6.323674 4.708905 2.402697 2.431862 2.420396 3.810262 4.783528 6.168788 4.687258 1.492294 0.000000 3.979700 6.606993 4.605043 3.496530 3.055323 2.816528 4.430672 5.528610 6.795132 4.900133 2.525715 1.402263 0.000000 3.887034 7.472755 6.069233 3.056196 3.536540 1.355670 4.856197 5.586834 7.060138 5.931775 2.503925 1.410014 2.425932 0.000000 2.697003 7.923525 5.892839 4.696706 4.372659 2.441033 5.788343 6.793788 8.099309 6.245125 3.795259 2.414573 1.395685 2.773950 0.000000 1.718351 8.803065 6.979294 4.991333 5.002566 1.358125 6.453444 7.304063 8.721382 7.165996 4.225453 2.734585 2.396740 2.321305 1.405417 0.000000 8.474888 3.238405 2.953037 2.315983 2.128247 6.288796 1.135936 2.200577 2.930559 2.166599 2.551250 4.026260 4.796225 4.978647 6.170488 6.757191 0.000000 8.599271 3.151519 3.976671 4.367928 2.615004 6.610080 2.195626 1.109541 2.177603 2.972622 3.816946 4.756663 5.399187 5.502338 6.549726 7.035147 3.103623 0.000000 9.025222 3.649474 4.548684 3.699624 2.921983 6.704781 2.184310 1.109312 2.181671 3.438221 3.651033 4.876709 5.850467 5.438775 7.071695 7.387445 2.417899 1.763533 0.000000 11.004740 2.429452 4.419883 5.172504 4.381877 8.799131 2.994614 2.196159 1.106096 3.287245 5.286722 6.674291 7.413280 7.503895 8.752677 9.321707 3.012667 3.073466 2.422293 0.000000 10.946305 2.425928 4.675291 5.974557 4.556166 8.921278 3.436917 2.196195 1.105079 3.567607 5.738674 6.914853 7.518081 7.738415 8.760098 9.347723 3.984748 2.398327 2.729736 1.780084 0.000000 6.396143 4.106013 3.032530 3.196503 1.015149 4.683882 2.136749 2.854054 4.085048 2.733682 2.123884 2.602744 2.887847 3.707101 4.081122 4.799181 3.032253 2.579241 3.435448 4.873271 4.685936 0.000000 4.858882 5.995375 3.772190 3.715817 2.941271 3.910147 4.134013 5.358165 6.456997 4.269922 2.756921 2.172518 1.093718 3.423604 2.163097 3.398011 4.562337 5.276891 5.861416 7.107004 7.204372 2.715553 0.000000 4.718877 7.615158 6.511518 2.955906 3.801209 2.091274 4.931325 5.479528 6.961536 6.198752 2.738101 2.195544 3.435027 1.100226 3.873553 3.303228 4.915340 5.477621 5.116163 7.289330 7.623935 4.142913 4.351692 0.000000 2.857479 8.391275 6.215985 5.611158 5.123883 3.417201 6.485307 7.532042 8.754084 6.727211 4.693419 3.414141 2.172516 3.863017 1.089788 2.176769 6.923762 7.248553 7.917776 9.458053 9.394434 4.726117 2.513142 4.962099 0.000000 1.3111061 0.1503739 0.1434660 -14.02832 -10.02624 -10.02206 -10.00832 -9.97945 -9.96705 -9.95204 -9.95164 -9.94841 -9.94598 -9.93843 -9.20134 -7.71208 -7.02669 -7.01360 -7.01223 -5.73408 -5.72923 -5.72281 -1.02350 -1.00005 -0.91216 -0.87454 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179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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|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|V|V|V|V|V -100.72018 -88.10797 -18.78949 -18.76061 -14.04870 -14.02832 -10.02624 -10.02206 -10.00832 -9.97945 -9.96705 -9.95204 -9.95164 -9.94841 -9.94598 -9.93843 -9.20134 -7.71208 -7.02669 -7.01360 -7.01223 -5.73408 -5.72923 -5.72281 -1.02350 -1.00005 -0.91216 -0.87454 -0.81759 -0.80338 -0.77284 -0.71990 -0.69345 -0.67233 -0.61442 -0.60135 -0.57039 -0.56416 -0.53227 -0.49807 -0.47852 -0.47014 -0.46524 -0.44792 -0.42612 -0.42359 -0.40976 -0.40451 -0.39568 -0.39170 -0.38980 -0.38434 -0.37956 -0.36524 -0.36087 -0.33235 -0.32074 -0.31035 -0.28902 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3.888768 4.100612 2.727723 3.921112 4.056750 5.250567 6.450510 4.394416 2.870168 2.204728 1.095883 3.441362 2.159176 3.401639 4.482267 5.212950 5.598893 6.914984 7.287425 2.086907 0.000000 4.810539 7.787154 6.765015 2.538835 4.026466 2.100723 5.059833 5.394723 6.860935 6.415854 2.686742 2.179018 3.427285 1.093909 3.871622 3.291679 5.147536 5.496241 4.854953 7.071205 7.501254 4.559228 4.361147 0.000000 2.913915 8.686788 6.313644 5.846710 5.070531 3.415326 6.483670 7.546723 8.856704 6.889966 4.774178 3.450615 2.191163 3.869085 1.092020 2.186328 6.865283 7.391769 7.745753 9.330734 9.637301 4.518414 2.508361 4.962202 0.000000 1.3961578 0.1456580 0.1340610 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6361 LenP2D= 20639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.24D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1503.22083978731 -1502.91877953782 0.302060249484 -1503.42332739187 -0.504547854046 -1503.44614203279 -0.022814640921 -1503.53930912421 -0.093167091424 -1503.54688032836 -0.007571204146 -1503.54855511527 -0.001674786910 -1503.54872405941 -0.000168944136 -1503.54873918464 -0.000015125233 -1503.54874086763 -0.000001682989 -1503.54875976407 -0.000018896441 -1503.54875978953 -0.000000025459 -1503.54875983714 -0.000000047603 -1503.54876007733 -0.000000240194 -1503.54876010721 -0.000000029882 -1503.54876010821 -0.000000000998 -1503.54876010829 -0.000000000078 -1503.54876010832 -0.000000000028 -1503.54876010831 0.000000000004 -1503.54876011 19 1.499088650188e+03 -5.975208966244e+03 1.757547060990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 402653184 MDV= 223621279 LenX= 223621279 LenY= 223583202 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10695181e+00 -1.56044517e-01 -1.34417221e+00 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 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.042280712 0.009643370 -0.010316715 0.033317742 0.022068779 -0.003125553 -0.039343714 0.072524534 0.037129687 0.010671062 -0.046250976 0.055030198 0.006814873 -0.004551010 0.013051092 -0.005301902 0.003114280 -0.000993802 -0.012441092 -0.009813059 0.003656407 -0.011655516 -0.014456749 -0.005085919 0.010875703 -0.021170739 -0.005584145 0.025194722 -0.064429834 -0.029118541 -0.000875650 0.040937316 -0.053237580 0.005228209 -0.008508325 0.001944359 0.007126120 0.007323292 -0.000628412 -0.002179582 -0.003498279 0.000808194 -0.004577906 0.006054734 -0.000436805 0.032632188 -0.017536578 0.007190069 -0.006002905 0.008550165 -0.013078322 0.000560275 0.003970741 0.002990614 0.001076365 0.002854524 0.000602706 -0.002183728 0.002059876 0.000176107 -0.001792437 0.001611450 0.002077048 -0.004383265 0.003400342 -0.003371989 0.000856892 0.000695174 0.000356506 -0.000077260 0.003728755 -0.000032903 -0.001258481 0.001678217 -0.000002299 0.072524534 0.020271227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1503.56987285178 -1503.57246008515 -0.002587233370 -1503.57240142077 0.000058664375 -1503.57248294592 -0.000081525149 -1503.57248737867 -0.000004432745 -1503.57248377639 0.000003602278 -1503.57248341006 0.000000366332 -1503.57248386628 -0.000000456227 -1503.57248405426 -0.000000187979 -1503.57248412602 -0.000000071763 -1503.57248412688 -0.000000000850 -1503.57248412693 -0.000000000058 -1503.57248412696 -0.000000000027 -1503.57248412696 0.000000000004 -1503.57248413 14 1.498246825413e+03 -5.942593998151e+03 1.741690068690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 402653184 MDV= 223621279 LenX= 223621279 LenY= 223583202 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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 V V V V V -100.713593 -88.122621 -18.800309 -18.756822 -14.055863 -14.033904 -10.036220 -10.029984 -10.015634 -9.987160 -9.968713 -9.962005 -9.960555 -9.957102 -9.953683 -9.936247 -9.192578 -7.723750 -7.018334 -7.005016 -7.003916 -5.745766 -5.741826 -5.734566 -1.000346 -0.971626 -0.912655 -0.876919 -0.798328 -0.790918 -0.772703 -0.719203 -0.695144 -0.673137 -0.616055 -0.604586 -0.580661 -0.555416 -0.540298 -0.499604 -0.479371 -0.467517 -0.461082 -0.446785 -0.431812 -0.424956 -0.409504 -0.400719 -0.393437 -0.391136 -0.384999 -0.378506 -0.376155 -0.364475 -0.354916 -0.338029 -0.318251 -0.306443 -0.290759 -0.279418 -0.251060 -0.249767 -0.248688 -0.242330 -0.240642 -0.226595 -0.104963 -0.092825 -0.090219 -0.035958 -0.025311 -0.020818 0.007063 0.036373 0.065566 0.072874 0.083089 0.086875 0.096023 0.122995 0.132466 0.138381 0.140655 0.150839 0.153879 0.173018 0.179799 0.183087 0.190984 0.199769 0.209632 0.217340 0.226504 0.243774 0.253588 0.262219 0.265252 0.274980 0.282614 0.289212 0.297986 0.306033 0.309665 0.318234 0.328070 0.333883 0.341207 0.359876 0.366200 0.370638 0.373973 0.378820 0.391404 0.399212 0.410857 0.420294 0.433865 0.438157 0.461183 0.474585 0.476918 0.494841 0.510434 0.533845 0.549664 0.552458 0.575601 0.584234 0.588839 0.593402 0.605136 0.617224 0.627325 0.641771 0.678661 0.682968 0.703479 0.713428 0.727720 0.736727 0.753205 0.775597 0.805384 0.832164 0.840741 0.860130 0.871470 0.880352 0.904169 0.926399 0.938204 0.946360 0.976965 0.988305 1.007785 1.030718 1.052691 1.079607 1.101553 1.142631 1.182389 1.198006 1.228944 1.258453 1.289825 1.324933 1.438607 1.468270 1.606582 1.683409 5.093643 5.110100 5.170960 5.864602 5.888515 5.899043 7.364283 8.799101 22.270567 22.405059 22.434345 22.495292 22.527326 22.559405 22.578344 22.611575 22.633214 22.698841 31.481589 31.497889 41.488489 41.544812 191.609569 217.700312 137.016832 121.096010 29.116891 29.117546 22.044755 22.045419 15.955349 15.956832 15.956659 15.957843 15.954340 15.954644 15.957124 15.953106 15.954562 15.956909 21.398101 18.392490 20.478963 20.497091 20.498146 17.454785 17.460081 17.471073 2.635042 2.431359 1.883752 2.130877 1.688585 2.473435 1.757039 2.012647 2.015177 1.746711 1.757103 1.718988 1.591105 1.439574 1.589641 1.545268 1.473491 1.414387 1.880459 1.576672 1.208596 1.407928 1.306473 1.582898 1.500718 1.627778 1.806845 1.920798 1.687125 1.450716 1.987119 1.363812 1.821332 1.763022 1.374711 2.407202 1.939824 2.179510 2.054794 1.971082 2.032168 2.322096 1.807305 2.134268 1.573265 2.011998 2.772803 2.116879 2.486658 1.624452 1.907572 1.283596 1.279829 1.276618 1.313102 1.456935 1.366907 1.682145 1.554596 1.873746 1.266743 1.491966 1.437567 1.322661 1.548168 1.846499 1.686434 1.740178 1.333354 1.451463 1.434102 1.384513 1.523505 1.694138 2.001742 1.391537 1.503007 1.618711 1.748226 1.629622 1.649733 1.623886 1.563598 1.917649 2.316924 2.316046 2.327637 2.064402 2.042563 1.976493 1.806893 2.412285 2.484270 1.975980 2.675667 1.868668 2.740328 2.783414 2.690196 2.184041 2.869362 2.927531 2.452970 2.842227 2.435583 2.530316 2.205744 2.304172 2.278688 2.280977 2.393375 2.978991 2.774466 2.558613 2.714673 2.641544 2.702369 2.602852 2.676933 2.671055 2.773267 2.785371 2.788400 2.852026 2.776738 2.811915 2.857826 2.906357 3.015682 2.888139 2.996294 2.846882 2.883416 2.715486 3.224014 2.998609 2.731945 2.737875 2.845685 2.855024 3.074026 3.007533 3.705622 3.765428 5.082683 5.178895 13.842269 13.884649 13.874300 16.518558 16.519227 16.578040 29.737023 34.858982 57.409369 57.411068 57.408781 57.406572 57.401474 57.400947 57.396275 57.378532 57.392046 57.385095 80.071973 80.070016 105.845330 105.844325 495.187860 561.921951 1.498246825413D+03 PT2826.100S 2017-10-21T09:30:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl S O O N N C C C C C C C C C C H H H H H H H H H 0.046806 0.277435 -0.082052 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97488 1.01002 1.09405 0.91585 1.78294 1.80263 1.80163 0.22879 0.22711 0.22785 0.67149 0.92409 0.90399 0.57431 0.94035 0.96346 0.74110 1.22726 0.97875 1.00729 1.09216 0.83978 1.79548 1.79190 1.80679 0.21114 0.21168 0.20968 0.66235 0.61867 0.80382 0.51356 0.39384 0.84110 1.13256 0.85912 0.98040 0.85967 1.24045 1.10992 1.01484 0.38090 0.22810 0.35451 1.13252 0.85918 0.97221 0.86658 1.30526 1.03671 1.03310 0.44470 0.24281 0.37944 1.15914 0.83112 0.82213 0.72983 0.94534 1.00714 1.16522 0.12676 0.18462 0.46032 1.15972 0.83035 0.88806 0.73343 1.04114 1.05472 0.84116 0.04303 0.05050 0.27907 1.17432 0.81413 0.73371 0.54415 0.77932 0.88846 0.94212 -0.04279 -0.00306 0.14880 1.17428 0.81424 0.72652 0.61734 0.83865 0.92576 0.90277 0.03014 0.23287 0.13631 1.17435 0.81419 0.71914 0.79091 0.89114 0.78153 0.96046 0.12506 0.12356 0.31683 1.17469 0.81382 0.78213 0.56991 0.86355 0.88398 0.69905 0.14486 0.08366 0.21254 1.17451 0.81401 0.78922 0.25287 0.89968 0.84798 0.75084 0.07079 0.05737 0.16067 1.17433 0.81390 0.75253 0.47364 0.90491 0.91768 0.79133 -0.06994 -0.25810 0.23683 1.17441 0.81402 0.75720 0.54344 0.93205 0.93178 0.73909 0.06338 0.07437 0.22774 1.17443 0.81401 0.76737 0.56659 0.85641 0.98884 0.72995 0.16733 0.19223 0.19278 1.17438 0.81411 0.75621 0.50086 0.90488 0.94344 0.76963 -0.06626 0.12589 0.22096 1.17446 0.81413 0.75960 0.58679 0.80590 0.91335 0.80498 0.01826 0.14867 0.22885 0.50324 0.21203 0.50946 0.25427 0.50671 0.20398 0.50987 0.20755 0.50936 0.20823 0.48733 0.17513 0.51444 0.24798 0.50915 0.19814 0.50918 0.22562 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 Cl S O O N N C C C C C C C C C C H H H H H H H H H -0.011267 0.253652 -0.160480 -0.272517 -0.431615 0.078810 0.020839 -0.398882 -0.697161 -0.228202 0.182064 0.262885 -0.257471 -0.449932 -0.144096 -0.254973 0.284730 0.236271 0.289308 0.282585 0.282410 0.337544 0.237580 0.292713 0.265206 0.00000 1.38387667e+00 1.83039270e-01 -4.35170357e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5175 0.4652 -1.1061 3.7165 -119.8624 -112.6066 -106.5777 -20.4031 -3.7840 2.0787 -6.8469 0.4090 6.4379 -20.4031 -3.7840 2.0787 122.0314 -26.6228 40.7567 -20.2767 -46.9831 11.1400 8.4669 -12.2922 6.1293 4.1188 -8969.2506 -954.7623 -205.9889 -297.3022 6.8098 -13.3204 -3.7132 82.8009 -7.3786 -1576.2793 -1434.5941 -194.0398 15.0145 14.9699 13.2273 0 -1503.5724841 4.474E-9 1.243E-4 -5.0904878,0.3040624,4.7864254,-15.1692223,-2.8133169,1.545455 C01 [X(C10H9Cl1N2O2S1)] 1.3838767 0.1830393 -0.4351704 @ -0.000116833 0.000045062 -0.000009611 -0.000424828 0.000099908 0.000157857 0.000045802 -0.000195868 -0.000038875 0.000048544 0.000243856 -0.000041382 -0.000135497 -0.000083456 -0.000091387 -0.000105231 0.000130291 -0.000009122 0.000028117 -0.000243103 0.000038470 -0.000058533 0.000206564 0.000249630 0.000047592 -0.000087458 -0.000132684 0.000463849 0.000250368 -0.000070258 -0.000004276 -0.000298439 0.000053247 -0.000038912 0.000098467 0.000047524 -0.000060006 0.000005711 -0.000024045 0.000144876 -0.000022332 -0.000025893 0.000078029 0.000082849 0.000033953 0.000129588 -0.000250376 -0.000000047 -0.000057834 0.000090058 -0.000081296 -0.000024059 -0.000042316 -0.000057595 -0.000025858 -0.000052752 -0.000091657 0.000026320 -0.000004218 0.000009933 0.000002346 -0.000009223 0.000029151 0.000097020 0.000018330 0.000074686 -0.000023327 -0.000001086 -0.000012235 -0.000036286 0.000011667 -0.000009166 -0.000000603 0.000007496 0.000000801 247.63719999999984 AuxInfo=1/0/N:13,15,8,9,14,12,7,16,11,10,1,6,5,4,3,2/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:25ClSO1O1NN2CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;s7;s2s8;s2s3s7;s4s5;s11;s12;s6s12;s13;s1s6s15;s7;s8;s8;s9;s9;s5;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000194234 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H9ClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.63719999999984 0 1 AuxInfo=1/0/N:13,15,8,9,14,12,7,16,11,10,1,6,5,4,3,2/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:25ClSO1O1NN2CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;s7;s2s8;s2s3s7;s4s5;s11;s12;s6s12;s13;s1s6s15;s7;s8;s8;s9;s9;s5;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19010.inp" -scrdir="/scratch/" chk=000194234-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000194234 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000472 0.000130 0.013965 0.004680 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.713819e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1199.0845972388 194 444 194 66 66 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 25 25 25 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 0 247.63719999999984 AuxInfo=1/0/N:13,15,8,9,14,12,7,16,11,10,1,6,5,4,3,2/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:25ClSO1O1NN2CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;s7;s2s8;s2s3s7;s4s5;s11;s12;s6s12;s13;s1s6s15;s7;s8;s8;s9;s9;s5;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.852149 0.000000 8.801531 2.757965 0.000000 6.763340 5.497107 4.929132 0.000000 6.895430 4.036887 2.785796 2.318299 0.000000 2.710523 8.906504 7.305886 4.215316 4.887040 0.000000 8.334557 2.782656 2.477035 2.805436 1.460736 6.220319 0.000000 9.130341 2.764487 3.628197 3.178894 2.556981 6.837451 1.545834 0.000000 10.598529 1.910750 3.920688 4.506152 3.818956 8.333128 2.468077 1.541801 0.000000 9.120733 1.843978 1.248037 4.301353 2.442680 7.302482 1.543849 2.484028 2.687294 0.000000 6.080089 5.231771 4.117486 1.273337 1.383511 3.782748 2.473949 3.235693 4.639360 3.747813 0.000000 4.581265 6.495839 4.920266 2.429249 2.460248 2.446096 3.824261 4.635947 6.072094 4.863123 1.504443 0.000000 4.085384 6.822019 4.751475 3.718914 2.965042 2.825966 4.401315 5.433984 6.777832 5.051695 2.591317 1.421166 0.000000 3.982904 7.690237 6.311245 2.859402 3.717597 1.362977 4.965734 5.533982 7.019633 6.156874 2.501116 1.418358 2.429687 0.000000 2.783525 8.199270 6.030164 4.862123 4.363518 2.440988 5.807371 6.788059 8.164234 6.424339 3.861324 2.447520 1.409423 2.778051 0.000000 1.822991 9.090067 7.154210 4.988243 5.098167 1.341134 6.526723 7.329453 8.790426 7.377344 4.258241 2.758318 2.408478 2.312142 1.412939 0.000000 8.617857 3.195592 3.019743 2.709002 2.104217 6.428471 1.113026 2.160280 2.749424 2.161177 2.706442 4.101479 4.770340 5.148475 6.157836 6.809162 0.000000 8.965329 3.096681 3.799720 3.649860 2.752810 6.786130 2.179535 1.104944 2.188945 2.824966 3.486160 4.685105 5.386953 5.564065 6.671322 7.218539 3.075625 0.000000 9.010367 3.756276 4.558715 2.656101 2.926813 6.539808 2.188312 1.102017 2.199093 3.447791 3.121646 4.544792 5.579611 5.199233 6.877765 7.217789 2.440025 1.795057 0.000000 11.004134 2.478409 4.429403 4.595078 4.275553 8.657058 2.863726 2.210444 1.101590 3.214602 4.934772 6.424786 7.208730 7.312602 8.604125 9.181697 2.696332 3.109704 2.490116 0.000000 11.303840 2.471638 4.758119 5.276326 4.672776 9.019390 3.436508 2.217797 1.099300 3.576510 5.451702 6.847365 7.581363 7.718252 8.937328 9.516729 3.817047 2.465259 2.718431 1.803155 0.000000 6.668363 4.214741 2.361248 3.244709 1.023706 5.006331 2.125687 3.272384 4.403340 2.476708 2.112530 2.647305 2.631608 4.026130 3.988024 4.949890 2.852705 3.254649 3.824289 4.964322 5.218622 0.000000 4.942394 6.208173 3.888769 4.100613 2.727724 3.921112 4.056750 5.250567 6.450511 4.394417 2.870168 2.204728 1.095883 3.441362 2.159176 3.401639 4.482267 5.212951 5.598894 6.914984 7.287425 2.086907 0.000000 4.810539 7.787154 6.765015 2.538836 4.026467 2.100723 5.059833 5.394723 6.860935 6.415855 2.686742 2.179018 3.427285 1.093909 3.871621 3.291678 5.147536 5.496242 4.854954 7.071206 7.501255 4.559228 4.361147 0.000000 2.913915 8.686787 6.313644 5.846710 5.070531 3.415325 6.483670 7.546723 8.856704 6.889967 4.774178 3.450615 2.191163 3.869085 1.092020 2.186328 6.865282 7.391769 7.745753 9.330734 9.637300 4.518413 2.508361 4.962201 0.000000 C10H9ClN2O2S 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 0 247.63719999999984 AuxInfo=1/0/N:13,15,8,9,14,12,7,16,11,10,1,6,5,4,3,2/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:25ClSO1O1NN2CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;s7;s2s8;s2s3s7;s4s5;s11;s12;s6s12;s13;s1s6s15;s7;s8;s8;s9;s9;s5;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3961577 0.1456580 0.1340610 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= 7503 NPrTT= 37489 LenC2= 6361 LenP2D= 20639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.24D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1503.24593232686 -1502.13585850733 1.110073819536 -1502.88518425236 -0.749325745029 -1503.47223571878 -0.587051466421 -1503.51298625060 -0.040750531819 -1503.56197605106 -0.048989800467 -1503.56948099723 -0.007504946167 -1503.57204448353 -0.002563486303 -1503.57240597854 -0.000361495008 -1503.57245953129 -0.000053552746 -1503.57247304213 -0.000013510844 -1503.57247742459 -0.000004382463 -1503.57247120828 0.000006216312 -1503.57247113581 0.000000072472 -1503.57247119845 -0.000000062639 -1503.57247145748 -0.000000259031 -1503.57247151777 -0.000000060289 -1503.57247151924 -0.000000001472 -1503.57247151935 -0.000000000111 -1503.57247151937 -0.000000000023 -1503.57247151937 0.000000000006 -1503.57247152 21 1.498246904734e+03 -5.942594130310e+03 1.741690156818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 402653184 MDV= 223620963 LenX= 223620963 LenY= 223582886 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613082. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.08D-14 1.28D-09 XBig12= 4.65D+02 1.18D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.08D-14 1.28D-09 XBig12= 1.81D+02 2.66D+00. 75 vectors produced by pass 2 Test12= 1.08D-14 1.28D-09 XBig12= 9.79D-01 1.85D-01. 75 vectors produced by pass 3 Test12= 1.08D-14 1.28D-09 XBig12= 1.53D-03 6.98D-03. 68 vectors produced by pass 4 Test12= 1.08D-14 1.28D-09 XBig12= 5.50D-07 6.87D-05. 13 vectors produced by pass 5 Test12= 1.08D-14 1.28D-09 XBig12= 3.07D-11 5.43D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.28D-09 XBig12= 3.78D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 384 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.645 15.256 147.204 -0.643 0.672 73.753 414.412 43.204 341.183 0.298 -4.754 120.950 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1215.500S 2017-10-21T09:35:42.000+02:00 -100.71359 -88.12262 -18.80031 -18.75682 -14.05587 -14.03390 -10.03622 -10.02999 -10.01563 -9.98716 -9.96871 -9.96200 -9.96055 -9.95710 -9.95368 -9.93625 -9.19258 -7.72375 -7.01833 -7.00502 -7.00392 -5.74576 -5.74183 -5.73457 -1.00034 -0.97163 -0.91265 -0.87692 -0.79833 -0.79092 -0.77270 -0.71920 -0.69514 -0.67314 -0.61605 -0.60458 -0.58066 -0.55542 -0.54030 -0.49960 -0.47937 -0.46752 -0.46108 -0.44679 -0.43181 -0.42496 -0.40950 -0.40072 -0.39344 -0.39113 -0.38500 -0.37851 -0.37616 -0.36448 -0.35492 -0.33803 -0.31825 -0.30644 -0.29076 -0.27942 -0.25106 -0.24977 -0.24869 -0.24233 -0.24064 -0.22660 -0.10496 -0.09283 -0.09022 -0.03596 -0.02531 -0.02082 0.00706 0.03637 0.06557 0.07287 0.08309 0.08688 0.09603 0.12299 0.13246 0.13838 0.14066 0.15084 0.15388 0.17302 0.17980 0.18309 0.19098 0.19977 0.20964 0.21734 0.22652 0.24380 0.25360 0.26222 0.26526 0.27499 0.28262 0.28921 0.29799 0.30603 0.30967 0.31823 0.32809 0.33391 0.34120 0.35987 0.36620 0.37063 0.37398 0.37882 0.39140 0.39922 0.41085 0.42031 0.43387 0.43815 0.46118 0.47458 0.47691 0.49484 0.51044 0.53385 0.54966 0.55246 0.57560 0.58423 0.58883 0.59340 0.60513 0.61722 0.62733 0.64176 0.67865 0.68297 0.70346 0.71342 0.72772 0.73672 0.75320 0.77559 0.80539 0.83216 0.84074 0.86013 0.87148 0.88035 0.90417 0.92640 0.93820 0.94636 0.97697 0.98830 1.00779 1.03072 1.05270 1.07961 1.10156 1.14264 1.18240 1.19801 1.22894 1.25846 1.28982 1.32493 1.43861 1.46826 1.60658 1.68341 5.09364 5.11009 5.17096 5.86461 5.88851 5.89905 7.36428 8.79911 22.27057 22.40506 22.43435 22.49529 22.52733 22.55941 22.57835 22.61158 22.63322 22.69885 31.48159 31.49790 41.48849 41.54481 191.60957 217.70031 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 Cl S O O N N C C C C C C C C C C H H H H H H H H H -0.011248 0.253656 -0.160489 -0.272516 -0.431591 0.078802 0.020761 -0.398858 -0.697143 -0.228187 0.182045 0.262892 -0.257435 -0.449930 -0.144116 -0.254995 0.284753 0.236270 0.289306 0.282581 0.282406 0.337547 0.237563 0.292719 0.265206 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 15 16 Cl S O O N N C C C C C C C C C C -0.011248 0.253656 -0.160489 -0.272516 -0.094043 0.078802 0.305514 0.126718 -0.132156 -0.228187 0.182045 0.262892 -0.019871 -0.157212 0.121090 -0.254995 0.00000 1.38807966e+00 -1.98052079e-01 4.14777689e-01 2.45645352e+02 1.52562210e+01 1.47203948e+02 -6.42872761e-01 6.71606462e-01 7.37531114e+01 -6.0525 -0.0023 -0.0009 0.0013 1.1722 7.4025 24.7382 33.8769 51.3302 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 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 24.7135 33.8670 51.3168 60.1559 85.7432 125.3738 158.8350 190.5546 203.3325 265.7752 272.4695 302.9099 382.9177 392.3256 407.0508 408.8114 465.0678 471.1408 500.6105 545.0254 560.7643 605.1959 612.1992 628.4020 682.1543 703.4214 744.8553 757.8173 834.4685 842.7206 870.2040 898.0760 955.7430 965.7597 985.2104 987.3349 1008.6795 1049.1881 1075.8944 1104.1514 1122.5866 1151.1103 1163.3158 1188.4693 1228.8064 1271.8650 1273.2148 1289.0786 1301.6312 1326.3597 1341.4441 1352.1678 1435.2234 1455.2059 1465.4990 1490.2604 1533.1823 1574.1432 1588.6888 1638.7779 2947.5742 3025.5130 3047.9544 3101.9378 3133.3820 3135.8902 3167.9435 3187.1719 3518.8390 5.1248 7.6946 9.2347 5.9140 10.6153 5.9791 5.9547 10.5912 2.4289 6.2562 7.3057 9.4536 3.8795 8.0156 9.1449 3.5667 6.3884 4.3312 5.1690 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