Gaussian 09 GINC-KIMIK2026 CBGUSER 000269260 EM64L-G09RevD.01 28-Feb-2018 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 176.15209999999996 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.1,11.1/rA:22SO1O1NNCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;s4;s1;s6;s7;s7;s8;s9;s10s11;s6;s6;s8;s9;s4;s10;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17485.inp" -scrdir="/scratch/" chk=000269260.chk nprocshared=4 mem=7GB #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 000269260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 2 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 2 3 4 6 5 17 21 22 7 13 14 8 9 10 15 11 16 12 18 12 19 20 1.4461 1.4424 1.7494 1.76 1.4349 1.044 1.0284 1.0334 1.4979 1.113 1.1152 1.4027 1.4046 1.3983 1.0881 1.3961 1.0938 1.3977 1.0893 1.3994 1.0898 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 4 4 21 1 1 1 7 7 13 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 6 4 6 6 5 17 17 21 22 22 7 13 14 13 14 14 8 9 9 10 15 15 11 16 16 12 18 18 12 19 19 11 20 20 121.9033 105.3384 110.56 106.4068 109.5843 100.7428 117.3545 114.9979 106.0189 106.882 111.6394 105.9635 110.8669 111.168 111.4265 110.926 109.2384 102.9554 120.141 119.9818 119.8701 119.8704 120.4361 119.6919 119.8745 120.297 119.8163 120.2725 119.7204 120.0069 120.2856 119.7026 120.0113 119.8261 120.119 120.0542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 6 6 2 2 2 3 3 3 4 4 4 1 1 17 17 1 1 13 13 14 14 6 6 9 9 6 6 8 8 7 7 15 15 7 7 16 16 8 8 18 18 9 9 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 17 5 17 5 17 7 13 14 7 13 14 7 13 14 21 22 21 22 8 9 8 9 8 9 10 15 10 15 11 16 11 16 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 9.002 134.7365 -121.6928 4.0416 124.0069 -110.2587 -71.01 52.8732 167.0923 66.0898 -170.027 -55.8079 177.9686 -58.1481 56.071 -112.9765 2.4657 116.9672 -127.5906 116.4748 -64.4981 -7.5468 171.4803 -120.3563 58.6708 178.8162 -1.6507 -0.212 179.3211 -178.8287 2.4452 0.2011 -178.525 -0.0175 179.8103 -179.5541 0.2737 0.0395 -179.7196 178.7717 -0.9873 0.2577 179.9581 -179.5696 0.1308 -0.2688 -179.9694 179.4895 -0.211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 117 132 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4322 LenP2D= 14571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.98D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 79 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00396 0.00818 0.01225 0.01280 0.01566 0.01893 0.02056 0.02098 0.02107 0.02111 0.02117 0.02123 0.02138 0.02161 0.03585 0.03916 0.04591 0.05291 0.05472 0.07354 0.08382 0.10269 0.11381 0.12502 0.15323 0.15817 0.15957 0.16001 0.16003 0.16127 0.16305 0.16892 0.20920 0.22026 0.22065 0.23618 0.24715 0.26589 0.27822 0.29534 0.32213 0.32469 0.34393 0.34731 0.34851 0.34931 0.35013 0.35460 0.40955 0.41721 0.41961 0.43743 0.45429 0.45955 0.46229 0.47184 0.58516 0.62257 1.36748 7.70590 RFO step: Lambda=-5.99250198D-06. 1 2 3 0.00234081 0.00000382 0.00000000 0.00000322 0.00000099 0.00000099 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 3.35178 3.15711 6.99376 3.83977 2.41793 2.06662 1.97253 2.70977 2.80292 2.07954 2.08157 2.68959 2.68910 2.66893 2.07019 2.66954 2.06939 2.67488 2.07092 2.67342 2.06982 2.07057 1.85568 1.12551 1.70538 0.75242 1.77471 1.69037 1.23786 0.62101 1.85469 1.96641 2.11396 2.20218 1.90453 1.78023 1.77061 2.01259 2.00839 1.95476 2.10481 2.10052 2.07591 2.10281 2.08232 2.09806 2.10200 2.08387 2.09729 2.09694 2.09146 2.09476 2.09795 2.09105 2.09419 2.09062 2.09716 2.09540 0.09718 -2.92365 2.97530 -0.04553 -1.56616 1.69620 -0.98305 1.15382 -3.10988 0.91095 3.04782 -1.21588 0.15264 2.28951 -1.97419 3.05064 -0.05491 3.12372 0.01817 1.61994 -1.45398 -0.37046 2.83881 -2.68733 0.52194 -3.09200 0.05050 -0.01715 3.12535 3.08286 -0.05104 0.00783 -3.12607 0.01369 -3.12255 -3.12882 0.01813 0.00497 -3.13658 3.13881 -0.00275 -0.00069 -3.13983 3.13554 -0.00360 -0.00861 3.13053 3.13295 -0.01110 0.00041 0.00038 -0.00116 -0.00023 0.00052 -0.00032 -0.00007 0.00105 0.00015 -0.00005 -0.00005 -0.00008 0.00015 0.00011 0.00004 0.00000 0.00000 0.00000 0.00002 0.00010 0.00002 0.00003 -0.00022 -0.00052 0.00105 0.00041 -0.00029 0.00006 -0.00216 0.00101 -0.00116 0.00032 -0.00054 0.00022 -0.00017 0.00001 0.00005 0.00004 0.00009 -0.00005 -0.00002 0.00005 -0.00002 0.00003 0.00000 -0.00004 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00055 0.00064 -0.00004 0.00005 -0.00055 -0.00045 0.00017 0.00014 0.00011 0.00016 0.00013 0.00010 -0.00028 -0.00031 -0.00034 -0.00009 -0.00017 0.00005 -0.00003 -0.00001 -0.00001 0.00006 0.00007 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 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 0.00000 0.00001 -0.00060 0.00073 0.00084 0.00012 -0.00032 -0.00005 0.00143 -0.00017 0.00000 0.00002 0.00004 -0.00002 -0.00006 -0.00001 0.00000 0.00001 0.00005 0.00000 -0.00003 0.00000 0.00000 0.00008 0.00016 -0.00037 -0.00017 -0.00044 -0.00030 -0.00031 0.00069 0.00043 -0.00025 -0.00016 0.00044 -0.00059 0.00027 -0.00007 0.00042 -0.00034 0.00025 0.00026 -0.00029 0.00001 -0.00004 -0.00003 0.00007 0.00004 0.00006 -0.00010 0.00002 0.00000 -0.00003 -0.00006 0.00004 0.00002 0.00003 -0.00002 -0.00001 0.00029 -0.00060 0.00086 -0.00003 0.00055 -0.00034 -0.00158 -0.00122 -0.00088 -0.00169 -0.00133 -0.00099 -0.00147 -0.00111 -0.00077 0.00099 0.00015 0.00053 -0.00030 0.00053 0.00082 0.00034 0.00062 -0.00015 0.00014 0.00019 0.00016 -0.00010 -0.00013 -0.00004 -0.00015 0.00023 0.00012 0.00004 0.00005 0.00007 0.00008 -0.00031 -0.00007 -0.00020 0.00005 -0.00011 -0.00006 -0.00012 -0.00007 0.00024 0.00019 0.00000 -0.00005 0.00073 0.00004 0.00323 0.00130 -0.00008 -0.00128 0.00010 0.00212 -0.00010 -0.00005 -0.00010 -0.00014 0.00024 0.00010 0.00006 -0.00004 -0.00004 -0.00004 0.00001 0.00011 0.00001 0.00003 0.00013 -0.00012 0.00088 0.00023 -0.00102 -0.00029 -0.00072 0.00030 -0.00055 -0.00063 0.00049 0.00002 -0.00038 -0.00078 -0.00012 0.00010 0.00090 -0.00002 0.00000 0.00006 -0.00006 0.00009 0.00008 -0.00017 -0.00004 -0.00009 0.00014 -0.00001 -0.00001 0.00002 0.00007 -0.00012 0.00005 -0.00006 -0.00006 0.00012 -0.00159 0.00021 -0.00149 0.00030 -0.00269 -0.00090 -0.00037 -0.00086 -0.00118 -0.00022 -0.00071 -0.00103 -0.00045 -0.00094 -0.00126 -0.00214 0.00124 -0.00103 0.00234 0.00094 0.00090 0.00212 0.00208 0.00107 0.00103 -0.00046 -0.00002 -0.00041 0.00002 0.00035 -0.00004 0.00031 -0.00008 0.00015 0.00028 -0.00029 -0.00016 0.00007 -0.00031 0.00046 0.00008 0.00023 0.00012 0.00010 -0.00001 -0.00034 -0.00023 0.00004 0.00015 0.00075 -0.00055 0.00396 0.00214 0.00004 -0.00160 0.00004 0.00354 -0.00026 -0.00005 -0.00008 -0.00010 0.00022 0.00004 0.00005 -0.00004 -0.00003 0.00001 0.00001 0.00008 0.00002 0.00002 0.00020 0.00004 0.00052 0.00006 -0.00146 -0.00059 -0.00103 0.00098 -0.00011 -0.00089 0.00033 0.00046 -0.00097 -0.00051 -0.00019 0.00052 0.00056 0.00023 0.00026 -0.00023 -0.00005 0.00005 0.00005 -0.00010 0.00000 -0.00004 0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00008 0.00007 -0.00003 -0.00008 0.00011 -0.00129 -0.00039 -0.00063 0.00027 -0.00215 -0.00124 -0.00195 -0.00208 -0.00205 -0.00191 -0.00204 -0.00202 -0.00193 -0.00206 -0.00203 -0.00115 0.00139 -0.00051 0.00204 0.00147 0.00172 0.00246 0.00270 0.00092 0.00117 -0.00026 0.00014 -0.00051 -0.00011 0.00031 -0.00019 0.00054 0.00004 0.00018 0.00032 -0.00022 -0.00008 -0.00024 -0.00037 0.00026 0.00013 0.00013 0.00006 -0.00002 -0.00008 -0.00010 -0.00003 0.00004 0.00010 3.35253 3.15655 6.99772 3.84191 2.41797 2.06502 1.97257 2.71331 2.80266 2.07949 2.08149 2.68949 2.68931 2.66897 2.07024 2.66950 2.06936 2.67489 2.07092 2.67350 2.06984 2.07060 1.85588 1.12555 1.70590 0.75247 1.77325 1.68978 1.23683 0.62199 1.85458 1.96552 2.11429 2.20264 1.90355 1.77972 1.77043 2.01311 2.00895 1.95499 2.10507 2.10029 2.07586 2.10285 2.08237 2.09796 2.10200 2.08383 2.09733 2.09696 2.09146 2.09476 2.09796 2.09097 2.09426 2.09059 2.09708 2.09551 0.09589 -2.92404 2.97467 -0.04525 -1.56830 1.69496 -0.98500 1.15174 -3.11194 0.90904 3.04578 -1.21790 0.15071 2.28745 -1.97622 3.04949 -0.05352 3.12322 0.02021 1.62141 -1.45226 -0.36800 2.84151 -2.68640 0.52311 -3.09227 0.05064 -0.01766 3.12525 3.08317 -0.05123 0.00837 -3.12603 0.01387 -3.12223 -3.12905 0.01805 0.00473 -3.13696 3.13907 -0.00262 -0.00056 -3.13976 3.13552 -0.00368 -0.00871 3.13049 3.13298 -0.01100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002163 0.000364 0.008667 0.002342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.508480e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 2 3 4 6 5 17 21 22 7 13 14 8 9 10 15 11 16 12 18 12 19 20 1.7737 1.6707 3.7009 2.0319 1.2795 1.0936 1.0438 1.4339 1.4832 1.1004 1.1015 1.4233 1.423 1.4123 1.0955 1.4127 1.0951 1.4155 1.0959 1.4147 1.0953 1.0957 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0012|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0011|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 2 2 2 3 3 4 1 1 5 4 4 21 1 1 1 7 7 13 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 6 4 6 6 5 17 17 21 22 22 7 13 14 13 14 14 8 9 9 10 15 15 11 16 16 12 18 18 12 19 19 11 20 20 106.3225 64.487 97.7114 43.1104 101.6834 96.8511 70.9239 35.5812 106.2659 112.6668 121.1212 126.1755 109.1213 101.9995 101.4487 115.3127 115.072 111.9994 120.5968 120.3507 118.9411 120.482 119.3083 120.2097 120.4359 119.3968 120.1658 120.146 119.8321 120.0211 120.2034 119.8082 119.9884 119.784 120.1583 120.0576 -DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0022|-DE/DX = 0.001|-DE/DX = -0.0012|-DE/DX = 0.0003|-DE/DX = -0.0005|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 6 6 2 2 2 3 3 3 4 4 4 1 1 17 17 1 1 13 13 14 14 6 6 9 9 6 6 8 8 7 7 15 15 7 7 16 16 8 8 18 18 9 9 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 17 5 17 5 17 7 13 14 7 13 14 7 13 14 21 22 21 22 8 9 8 9 8 9 10 15 10 15 11 16 11 16 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 5.568 -167.5126 170.4723 -2.6084 -89.7342 97.1851 -56.3248 66.1089 -178.1831 52.1935 174.6272 -69.6648 8.7456 131.1793 -113.1127 174.7888 -3.1463 178.9762 1.0412 92.8155 -83.307 -21.2256 162.6519 -153.9726 29.905 -177.1588 2.8932 -0.9823 179.0696 176.6346 -2.9243 0.4485 -179.1105 0.7841 -178.909 -179.2683 1.0386 0.2849 -179.7129 179.8405 -0.1574 -0.0396 -179.8987 179.6529 -0.2063 -0.4932 179.3661 179.5046 -DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.15209999999996 AuxInfo=1/0/N:12,10,11,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.1,11.1/rA:22SO1O1NNCC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;s4;s1;s6;s7;s7;s8;s9;s10s11;s6;s6;s8;s9;s4;s10;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446116 0.000000 1.442388 2.525160 0.000000 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2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74092 1.22756 0.97467 1.00731 1.16236 0.36643 1.79917 1.80059 1.79981 0.20875 0.20723 0.20841 0.73967 0.75879 0.74438 0.46339 0.18512 0.40441 1.13253 0.85905 0.95674 1.02150 1.21083 1.09487 1.10655 0.47218 0.36311 0.36319 1.13252 0.85905 0.95729 1.01680 1.22249 0.97512 1.21795 0.45783 0.28036 0.44636 1.15946 0.83086 0.83762 0.81739 0.86059 0.99133 1.16219 0.17696 0.26908 0.47041 1.15955 0.83087 0.86386 0.79076 1.00343 1.02869 0.96962 0.36446 0.29631 0.18708 1.17413 0.81402 0.71654 0.81438 0.88934 0.96520 0.88747 0.08202 0.29315 0.14483 1.17433 0.81402 0.75111 0.35973 0.86482 0.93349 0.81412 -0.11908 -0.19550 0.15971 1.17438 0.81403 0.75525 0.53632 0.91496 0.92603 0.78257 0.10877 0.16500 0.23580 1.17436 0.81402 0.75419 0.54374 0.91281 0.93917 0.77568 0.02914 0.16783 0.19983 1.17439 0.81413 0.75727 0.50433 0.90709 0.93910 0.77490 0.03721 0.10379 0.20394 1.17439 0.81411 0.75717 0.51024 0.91012 0.93585 0.77436 0.03337 0.09035 0.22489 1.17440 0.81414 0.75743 0.52039 0.92775 0.91570 0.77423 0.15824 -0.02861 0.22279 0.49809 0.22170 0.49413 0.21916 0.51967 0.24284 0.51171 0.21344 0.47981 0.16526 0.51858 0.24696 0.51812 0.24594 0.51871 0.24417 0.50606 0.19762 0.49084 0.19220 -1.2993 1.8822 -3.3102 4.0235 -73.4924 -76.0382 -82.5416 4.1829 -7.5985 0.3489 3.8649 1.3192 -5.1842 4.1829 -7.5985 0.3489 -101.0834 63.0047 -1.5727 -23.6902 36.4348 5.5330 -14.3049 15.1664 -9.8322 4.6815 -2844.9414 -523.0904 -266.4236 223.2129 -71.2487 136.5203 33.0944 8.1936 25.1317 -475.8455 -525.0761 -133.8432 8.8862 -22.2766 48.9743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.15209999999996 AuxInfo=1/0/N:12,10,11,8,9,6,7,2,3,1;4,5/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.1,10.3;1.2,2.2/rA:22S3OO1N2N2CC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s4;s1;s6;s7;s7;s8;s9;s10s11;s6;s6;s8;s9;s4;s10;s11;s12;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.773687 0.000000 1.670669 2.757299 0.000000 3.700940 3.344879 2.731368 0.000000 3.498403 2.552631 3.121781 1.279511 0.000000 2.031919 2.870861 2.880050 4.429421 4.235125 0.000000 2.881523 3.148969 3.160219 3.747535 3.597169 1.483243 0.000000 3.697742 3.248203 4.169673 4.026496 3.506675 2.524821 1.423267 0.000000 3.587307 4.084316 3.163977 3.472786 3.787056 2.521501 1.423008 2.451691 0.000000 4.851784 4.239151 4.981505 4.075605 3.641231 3.820290 2.461653 1.412337 2.828528 0.000000 4.763435 4.902248 4.170390 3.519072 3.901440 3.817785 2.461141 2.827510 1.412659 2.448353 0.000000 5.299220 4.973642 4.984515 3.834558 3.837917 4.327322 2.845231 2.450767 2.451083 1.415485 1.414714 0.000000 2.503882 2.993161 3.754577 5.212573 4.786979 1.100445 2.192426 2.718648 3.460251 4.121412 4.644017 4.910018 0.000000 2.496110 3.773724 3.052357 5.002912 5.037009 1.101519 2.190443 3.441768 2.739183 4.629479 4.135626 4.908748 1.825505 0.000000 3.795673 3.090510 4.647573 4.680744 3.921834 2.734018 2.179969 1.095495 3.443077 2.179865 3.922955 3.444488 2.486733 3.753699 0.000000 3.604702 4.520050 2.921524 3.814563 4.360039 2.730109 2.180354 3.443337 1.095076 3.923587 2.179337 3.443855 3.783789 2.530020 4.346398 0.000000 2.882628 3.024686 1.670628 1.093607 1.901838 3.757967 3.355876 3.988740 3.082609 4.351293 3.530351 4.150347 4.628051 4.184443 4.632393 3.178912 0.000000 5.657261 4.776270 5.907275 4.768842 4.147837 4.698881 3.452452 2.176131 3.924377 1.095882 3.442126 2.180998 4.817995 5.577951 2.508773 5.019444 5.191095 0.000000 5.516983 5.788037 4.651900 3.890736 4.537902 4.694766 3.451412 3.922788 2.175685 3.441479 1.095303 2.179472 5.599292 4.840865 5.018205 2.507415 3.920254 4.348122 0.000000 6.328399 5.899869 5.909522 4.396513 4.448949 5.422984 3.940909 3.443860 3.443358 2.182320 2.180545 1.095700 5.988117 5.986399 4.350498 4.348529 4.887393 2.514248 2.510999 0.000000 4.482716 3.317308 4.160047 1.938063 1.043818 5.079564 4.283743 3.893198 4.456639 3.707755 4.284720 3.917981 5.546602 5.939388 4.258400 5.145441 2.829210 3.968833 4.882134 4.309952 0.000000 2.413365 1.124782 2.719809 2.364305 1.433947 3.333022 3.124089 3.096441 3.784894 3.752769 4.329583 4.322060 3.684130 4.232084 3.203333 4.320599 2.333831 4.282795 5.151323 5.146250 2.216470 0.000000 1.1411184 0.6679367 0.5855448 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4417 LenP2D= 15107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.15D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -929.239889239538 -929.203766819884 0.036122419654 -929.596117071782 -0.392350251898 -929.660140951614 -0.064023879832 -929.724190863802 -0.064049912188 -929.726567015942 -0.002376152140 -929.726758627412 -0.000191611470 -929.726861520246 -0.000102892834 -929.726866167196 -0.000004646950 -929.726867474138 -0.000001306942 -929.726819094148 0.000048379990 -929.726819291661 -0.000000197513 -929.726819234049 0.000000057612 -929.726819338438 -0.000000104389 -929.726819342018 -0.000000003580 -929.726819342218 -0.000000000200 -929.726819342310 -0.000000000091 -929.726819342287 0.000000000023 -929.726819342 18 9.278377484161e+02 -3.850781677597e+03 1.161270871464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.11194186e-01 7.40513167e-01 -1.30232212e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.032179380 0.026559327 -0.128879537 0.020637253 0.134909827 0.130121300 -0.048363104 -0.181748199 0.049534445 0.051393490 -0.018960968 -0.024501291 0.004177148 0.021023353 -0.004964101 -0.039980830 0.024837105 -0.060441771 0.001490510 0.002313443 -0.001233566 0.002150930 0.004019514 -0.000521310 0.002442706 -0.010745247 -0.000533607 -0.005017655 0.010514996 -0.000118973 -0.005266276 -0.008427795 0.003215234 -0.009340936 0.000062076 0.003357962 0.003961010 -0.004919872 0.011155280 0.007645845 -0.004137315 0.012520391 0.003480916 0.004064111 -0.001584108 0.000473983 -0.000305808 -0.000838903 -0.016617848 0.004480579 0.005609881 -0.002050058 0.003747794 0.000067280 -0.001888630 -0.003155928 0.001086311 -0.004600280 0.000423324 0.001489063 0.003294806 0.003011667 -0.003567864 -0.000202359 -0.007565985 0.009027882 0.181748199 0.039536618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -929.878530521806 -929.878591475633 -0.000060953827 -929.878565191279 0.000026284354 -929.878594939756 -0.000029748478 -929.878596335919 -0.000001396163 -929.878457012138 0.000139323781 -929.878457216550 -0.000000204412 -929.878456953942 0.000000262608 -929.878457455490 -0.000000501548 -929.878457518673 -0.000000063183 -929.878457523690 -0.000000005016 -929.878457524122 -0.000000000432 -929.878457524225 -0.000000000103 -929.878457524223 0.000000000002 -929.878457524218 0.000000000005 -929.878457524 15 9.262541595025e+02 -3.820745834528e+03 1.148473285029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 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 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 -88.215004 -18.756555 -18.751722 -14.086975 -14.067272 -9.936715 -9.929745 -9.917916 -9.917667 -9.917263 -9.916164 -9.915755 -7.808660 -5.830155 -5.827274 -5.821421 -0.974159 -0.926261 -0.858309 -0.789852 -0.721546 -0.684614 -0.658654 -0.655542 -0.597684 -0.556353 -0.535251 -0.474006 -0.465914 -0.460199 -0.430488 -0.422463 -0.399557 -0.396992 -0.385382 -0.383326 -0.376208 -0.363959 -0.350174 -0.326913 -0.315361 -0.308064 -0.288640 -0.251824 -0.244205 -0.238686 -0.228995 -0.208765 -0.202168 -0.130336 -0.072262 -0.056117 -0.046545 -0.023728 -0.005816 0.058214 0.081644 0.092982 0.110933 0.123204 0.129607 0.145647 0.149149 0.150113 0.160266 0.173686 0.189219 0.219892 0.224084 0.255054 0.256282 0.271419 0.273288 0.286357 0.304934 0.326282 0.333960 0.344801 0.350314 0.355008 0.357761 0.360747 0.376396 0.393619 0.403676 0.421483 0.435222 0.444328 0.446867 0.467359 0.473243 0.490486 0.499275 0.502834 0.530471 0.549665 0.555211 0.578154 0.606315 0.609858 0.617951 0.641759 0.658661 0.701013 0.703977 0.734881 0.754055 0.776512 0.790514 0.802354 0.853149 0.890491 0.903677 0.905318 0.919661 0.921363 0.944917 0.968086 1.016113 1.030228 1.083368 1.111695 1.145419 1.156387 1.208614 1.231364 1.270429 1.303294 1.337057 1.460957 1.490408 1.633491 5.057834 5.070227 5.091039 7.285744 22.289962 22.515813 22.542765 22.598881 22.647855 22.660120 22.762468 31.218705 31.457626 41.424174 41.511082 191.502657 121.097154 29.118218 29.120414 22.047336 22.048152 15.955121 15.955959 15.955300 15.955967 15.956170 15.955203 15.955906 18.403009 17.466401 17.470221 17.478428 2.178402 2.549123 2.810544 1.495239 1.599369 1.608354 1.927336 2.005287 2.255469 1.432414 1.492184 1.347322 1.432600 1.665689 1.260911 1.374938 2.036428 1.530843 1.436012 1.208597 1.605629 1.370863 1.948779 1.144333 1.483187 1.358751 2.340623 2.011505 1.558292 1.662580 1.812822 2.107875 2.135819 2.088457 1.891335 2.846881 1.537203 2.751726 1.943083 1.383151 1.419900 1.228874 1.404169 1.152322 1.220425 1.239825 1.451635 1.350509 1.619210 1.295952 1.922903 1.097478 1.148805 1.234101 1.230168 1.438098 1.522770 2.227181 1.407059 1.485840 1.673786 1.655576 2.292820 1.661686 1.931357 1.694470 1.601553 1.850396 2.011522 2.188048 1.942437 2.211657 2.175042 2.150758 2.266960 2.056218 2.406560 2.315280 2.339263 2.294668 2.309691 2.184840 2.910912 2.314578 2.245003 2.484797 2.072048 2.500596 2.834799 2.505306 2.532086 2.661175 2.712292 2.683061 2.828051 2.871981 2.805498 2.963687 2.977849 2.823378 3.170371 3.130055 3.015713 3.071797 2.802169 2.849949 2.575628 2.758659 3.188139 2.785682 2.837974 3.220557 2.928289 4.374775 3.116560 5.041986 13.842980 13.848016 13.855375 29.655246 57.408425 57.411000 57.406865 57.400975 57.385409 57.395446 57.380589 80.107698 80.045134 105.855870 105.848615 495.167435 9.262541595025D+02 PT8417.400S 2018-02-28T16:12:24.000+01:00 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 S O O N N C C C C C C C H H H H H H H H H H 1.201038 -0.580558 -0.565784 -0.575885 -0.494639 -0.781075 0.443264 -0.413113 -0.310769 -0.216147 -0.224855 -0.236456 0.280215 0.286705 0.237485 0.274852 0.354928 0.234461 0.235933 0.237125 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74130 1.22695 0.98248 1.00296 1.17372 0.75583 1.79819 1.78946 1.79844 0.21069 0.21118 0.21003 0.69638 0.58927 0.70305 0.55444 0.25858 0.48128 1.13261 0.85919 0.95566 0.97013 1.27714 0.99592 1.07116 0.58298 0.42831 0.37054 1.13277 0.85909 0.96543 1.01306 1.25001 0.99312 1.04090 0.56009 0.42004 0.42453 1.16019 0.83004 0.92990 0.87139 0.66052 0.91627 1.19793 0.22087 0.03842 0.31217 1.15982 0.83055 0.89314 0.81457 0.82929 0.94999 1.12305 0.32349 0.06559 0.41478 1.17439 0.81403 0.72250 0.84084 0.76345 0.95204 0.91099 0.14039 0.34986 0.16079 1.17438 0.81408 0.75515 0.36117 0.79245 0.92033 0.87951 0.18145 -0.24574 -0.12356 1.17443 0.81405 0.75639 0.55399 0.77378 0.92677 0.89842 0.20044 0.14665 0.11938 1.17443 0.81404 0.75667 0.55216 0.76885 0.93624 0.89430 0.19459 0.17432 0.07907 1.17442 0.81416 0.75518 0.52493 0.77910 0.93484 0.89104 0.21138 0.11147 0.04203 1.17442 0.81415 0.75667 0.52304 0.77454 0.93105 0.89772 0.21569 0.06895 0.06727 1.17443 0.81417 0.75648 0.53360 0.77743 0.91064 0.91037 0.23224 -0.03224 0.15743 0.50795 0.22182 0.50776 0.22003 0.51481 0.23770 0.51405 0.23314 0.45861 0.23284 0.51567 0.25338 0.51524 0.25293 0.51549 0.25167 0.49793 0.18626 0.41277 0.17696 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 S O O N N C C C C C C C H H H H H H H H H H 0.815763 -0.643653 -0.659044 -0.137707 -0.404259 -0.829292 0.490783 -0.364291 -0.344672 -0.238550 -0.223506 -0.234545 0.270226 0.272213 0.247493 0.252805 0.308548 0.230947 0.231830 0.232835 0.315807 0.410269 0.00000 -9.15190445e-01 6.49033742e-01 3.18457768e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3262 1.6497 0.8094 2.9644 -86.2771 -79.0926 -69.1196 3.7082 2.9619 4.8491 -8.1140 -0.9295 9.0435 3.7082 2.9619 4.8491 -90.9064 52.6132 85.7585 -51.9541 17.9242 60.3529 -35.8155 19.2680 45.0799 8.7179 -1409.8044 -542.3972 -1067.7942 85.0593 252.6538 104.1262 -63.6368 197.4329 -23.7558 -346.1213 -409.1677 -277.1155 0.3168 94.4201 39.8855 0 -929.8784575 2.766E-9 3.027E-4 -6.0325264,-0.6910704,6.7235968,2.7569881,2.2021353,3.6051924 C01 [X(C7H10N2O2S1)] -0.9151904 0.6490337 0.3184578 @ -0.000872698 0.001068497 0.000681146 0.000731444 0.000015862 0.000513128 -0.000065448 -0.000410405 0.000113151 -0.000303149 -0.000564869 -0.000305245 -0.000083087 0.000232635 0.000049955 0.000050547 -0.000691059 -0.000275947 0.000028968 0.000195501 0.000079146 0.000043182 -0.000158703 -0.000114463 -0.000015739 -0.000121533 0.000153879 -0.000030064 0.000025971 0.000086779 0.000020851 -0.000041052 -0.000042833 -0.000007081 0.000068101 0.000032738 0.000050147 -0.000041169 0.000033499 0.000024040 0.000096352 -0.000081228 0.000006003 0.000039835 -0.000006403 0.000008058 0.000011407 -0.000008849 0.000275350 0.000228086 0.000243116 0.000002398 0.000018659 0.000004067 0.000001547 -0.000023273 0.000003860 -0.000012757 0.000029346 0.000024660 -0.000002921 -0.000000827 -0.000096271 0.000150406 0.000022638 -0.001087886 176.15209999999996 AuxInfo=1/0/N:12,10,11,8,9,6,7,2,3,1;4,5/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.1,10.3;1.2,2.2/rA:22S3OO1N2N2CC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s4;s1;s6;s7;s7;s8;s9;s10s11;s6;s6;s8;s9;s4;s10;s11;s12;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000269260 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H10N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.15209999999996 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,7,2,3,1;4,5/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.1,10.3;1.2,2.2/rA:22S3OO1N2N2CC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s4;s1;s6;s7;s7;s8;s9;s10s11;s6;s6;s8;s9;s4;s10;s11;s12;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20378.inp" -scrdir="/scratch/" chk=000269260-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 000269260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.001264 0.000313 0.104115 0.020466 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.505665e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 816.1399306603 148 340 148 49 49 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 22 22 22 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 0 176.15209999999996 AuxInfo=1/0/N:12,10,11,8,9,6,7,2,3,1;4,5/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.1,10.3;1.2,2.2/rA:22S3OO1N2N2CC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s4;s1;s6;s7;s7;s8;s9;s10s11;s6;s6;s8;s9;s4;s10;s11;s12;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.773687 0.000000 1.670669 2.757299 0.000000 3.700940 3.344878 2.731368 0.000000 3.498403 2.552631 3.121780 1.279510 0.000000 2.031919 2.870862 2.880050 4.429421 4.235125 0.000000 2.881523 3.148969 3.160219 3.747534 3.597169 1.483243 0.000000 3.697742 3.248203 4.169672 4.026496 3.506675 2.524820 1.423266 0.000000 3.587307 4.084317 3.163977 3.472787 3.787057 2.521501 1.423009 2.451691 0.000000 4.851784 4.239151 4.981505 4.075605 3.641231 3.820290 2.461654 1.412337 2.828529 0.000000 4.763435 4.902248 4.170390 3.519072 3.901439 3.817785 2.461142 2.827510 1.412660 2.448353 0.000000 5.299220 4.973641 4.984514 3.834558 3.837916 4.327322 2.845231 2.450767 2.451082 1.415486 1.414713 0.000000 2.503882 2.993161 3.754577 5.212573 4.786979 1.100445 2.192426 2.718648 3.460251 4.121413 4.644018 4.910018 0.000000 2.496110 3.773724 3.052357 5.002912 5.037009 1.101519 2.190443 3.441768 2.739183 4.629479 4.135626 4.908748 1.825505 0.000000 3.795673 3.090510 4.647573 4.680744 3.921834 2.734018 2.179968 1.095496 3.443078 2.179865 3.922955 3.444488 2.486733 3.753699 0.000000 3.604703 4.520050 2.921525 3.814563 4.360039 2.730109 2.180354 3.443336 1.095075 3.923587 2.179338 3.443855 3.783789 2.530020 4.346398 0.000000 2.882628 3.024686 1.670628 1.093607 1.901838 3.757967 3.355875 3.988739 3.082609 4.351293 3.530351 4.150346 4.628051 4.184443 4.632393 3.178912 0.000000 5.657261 4.776270 5.907274 4.768842 4.147837 4.698881 3.452452 2.176131 3.924377 1.095881 3.442126 2.180998 4.817995 5.577951 2.508774 5.019444 5.191095 0.000000 5.516984 5.788037 4.651900 3.890736 4.537902 4.694766 3.451413 3.922788 2.175685 3.441480 1.095303 2.179472 5.599292 4.840866 5.018206 2.507415 3.920254 4.348122 0.000000 6.328399 5.899869 5.909522 4.396513 4.448949 5.422985 3.940909 3.443861 3.443359 2.182321 2.180545 1.095701 5.988118 5.986400 4.350499 4.348529 4.887393 2.514248 2.510999 0.000000 4.482716 3.317308 4.160047 1.938063 1.043818 5.079564 4.283742 3.893197 4.456640 3.707755 4.284719 3.917980 5.546601 5.939388 4.258400 5.145441 2.829210 3.968832 4.882134 4.309952 0.000000 2.413365 1.124781 2.719808 2.364305 1.433948 3.333022 3.124088 3.096441 3.784895 3.752769 4.329583 4.322060 3.684130 4.232084 3.203333 4.320599 2.333831 4.282796 5.151323 5.146250 2.216471 0.000000 C7H10N2O2S 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 0 176.15209999999996 AuxInfo=1/0/N:12,10,11,8,9,6,7,2,3,1;4,5/E:(2,3)(4,5);(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.1,10.3;1.2,2.2/rA:22S3OO1N2N2CC3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s4;s1;s6;s7;s7;s8;s9;s10s11;s6;s6;s8;s9;s4;s10;s11;s12;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1411184 0.6679367 0.5855448 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= 4656 NPrTT= 23286 LenC2= 4417 LenP2D= 15107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.15D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -929.445136066871 -929.464603131314 -0.019467064443 -927.619067555035 1.845535576280 -929.625127115793 -2.006059560759 -929.827447902682 -0.202320786889 -929.831914588495 -0.004466685813 -929.876293817753 -0.044379229259 -929.877651113209 -0.001357295455 -929.878410958421 -0.000759845212 -929.878502116261 -0.000091157840 -929.878520212976 -0.000018096715 -929.878551001642 -0.000030788666 -929.878569929713 -0.000018928070 -929.878573768832 -0.000003839120 -929.878439449629 0.000134319203 -929.878439261285 0.000000188344 -929.878439495332 -0.000000234047 -929.878439834480 -0.000000339148 -929.878439899610 -0.000000065130 -929.878439901801 -0.000000002191 -929.878439902177 -0.000000000376 -929.878439902246 -0.000000000069 -929.878439902246 0.000000000000 -929.878439902263 -0.000000000017 -929.878439902 24 9.262540450185e+02 -3.820745437103e+03 1.148473021522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452360. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.03D-15 1.45D-09 XBig12= 3.34D+02 1.06D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.03D-15 1.45D-09 XBig12= 1.93D+02 3.17D+00. 66 vectors produced by pass 2 Test12= 7.03D-15 1.45D-09 XBig12= 8.04D-01 1.47D-01. 66 vectors produced by pass 3 Test12= 7.03D-15 1.45D-09 XBig12= 3.87D-04 2.46D-03. 53 vectors produced by pass 4 Test12= 7.03D-15 1.45D-09 XBig12= 7.71D-08 2.37D-05. 6 vectors produced by pass 5 Test12= 7.03D-15 1.45D-09 XBig12= 1.17D-11 2.81D-07. 3 vectors produced by pass 6 Test12= 7.03D-15 1.45D-09 XBig12= 1.49D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 326 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.869 16.766 102.851 2.563 -2.504 115.091 269.246 43.720 198.374 7.160 -22.287 310.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT884.900S 2018-02-28T16:16:13.000+01:00 -88.21501 -18.75656 -18.75173 -14.08697 -14.06726 -9.93671 -9.92975 -9.91792 -9.91767 -9.91727 -9.91618 -9.91577 -7.80867 -5.83016 -5.82728 -5.82143 -0.97416 -0.92627 -0.85831 -0.78986 -0.72155 -0.68462 -0.65865 -0.65554 -0.59769 -0.55636 -0.53525 -0.47401 -0.46592 -0.46020 -0.43049 -0.42247 -0.39956 -0.39699 -0.38538 -0.38333 -0.37620 -0.36396 -0.35017 -0.32692 -0.31536 -0.30807 -0.28864 -0.25183 -0.24421 -0.23869 -0.22900 -0.20877 -0.20217 -0.13034 -0.07226 -0.05612 -0.04655 -0.02373 -0.00582 0.05822 0.08165 0.09297 0.11093 0.12320 0.12960 0.14564 0.14915 0.15011 0.16027 0.17368 0.18922 0.21988 0.22409 0.25504 0.25628 0.27147 0.27328 0.28636 0.30493 0.32625 0.33397 0.34481 0.35031 0.35501 0.35775 0.36072 0.37640 0.39359 0.40365 0.42146 0.43524 0.44433 0.44687 0.46735 0.47324 0.49049 0.49927 0.50284 0.53047 0.54967 0.55521 0.57816 0.60632 0.60985 0.61794 0.64177 0.65863 0.70104 0.70398 0.73489 0.75404 0.77650 0.79051 0.80235 0.85314 0.89048 0.90368 0.90532 0.91966 0.92137 0.94492 0.96809 1.01612 1.03023 1.08336 1.11169 1.14542 1.15639 1.20860 1.23135 1.27043 1.30329 1.33706 1.46096 1.49041 1.63351 5.05786 5.07024 5.09106 7.28574 22.28996 22.51581 22.54276 22.59888 22.64785 22.66011 22.76246 31.21871 31.45763 41.42417 41.51108 191.50265 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 S O O N N C C C C C C C H H H H H H H H H H 0.815841 -0.643677 -0.659074 -0.137693 -0.404248 -0.829253 0.490867 -0.364247 -0.344864 -0.238556 -0.223537 -0.234488 0.270212 0.272172 0.247469 0.252852 0.308533 0.230963 0.231838 0.232817 0.315804 0.410268 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O N N C C C C C C C 0.815841 -0.233408 -0.659074 0.170840 -0.088445 -0.286869 0.490867 -0.116778 -0.092011 -0.007594 0.008301 -0.001671 0.00000 1.00657291e+00 -3.14892844e-01 4.97984205e-01 1.35869338e+02 1.67655179e+01 1.02851477e+02 2.56329330e+00 -2.50416683e+00 1.15091132e+02 -17.7889 -7.7428 0.0018 0.0023 0.0025 13.2501 46.7655 47.5029 71.7876 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 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 46.1111 47.4848 71.7647 88.6767 148.6350 200.3605 212.9560 229.5451 243.5422 321.3929 346.1681 374.9180 382.4805 402.6638 405.6900 520.3288 525.8923 575.3619 615.4445 649.5841 696.5226 766.8694 779.8111 813.3426 845.2972 884.2893 913.7227 970.5070 987.5174 994.4315 1027.0844 1060.4464 1111.6904 1133.0414 1170.1041 1173.6840 1191.4525 1236.2939 1288.0031 1310.9351 1329.2259 1387.8073 1430.9726 1438.8089 1483.8693 1485.1484 1584.8461 1585.7454 1607.3720 1619.7108 1708.3490 2596.9595 3049.9900 3126.5463 3136.1009 3138.4983 3147.5673 3156.1228 3169.3364 3255.1935 5.7062 6.1897 4.0939 6.6624 4.3036 6.0310 7.2244 10.3384 6.5761 5.6997 2.2057 5.7043 5.6574 3.1035 4.8833 4.0960 1.2102 4.2923 6.3073 11.2397 1.7578 2.1141 7.5448 4.3675 1.2582 1.5951 1.4252 1.3879 6.2054 1.3149 2.1826 1.3959 1.1819 1.0920 1.1673 1.0549 1.1150 2.8634 1.1416 1.0633 1.2749 9.0494 1.1706 2.1647 2.8210 2.7386 1.6208 4.4866 5.8852 1.1022 1.0861 1.0791 1.0571 1.0850 1.0894 1.1087 1.0927 1.0970 1.1014 1.0756 0.0071 0.0082 0.0124 0.0309 0.0560 0.1426 0.1930 0.3210 0.2298 0.3469 0.1557 0.4724 0.4876 0.2965 0.4735 0.6534 0.1972 0.8372 1.4076 2.7943 0.5025 0.7325 2.7032 1.7023 0.5297 0.7349 0.7011 0.7702 3.5654 0.7661 1.3565 0.9249 0.8606 0.8260 0.9416 0.8561 0.9326 2.5785 1.1158 1.0766 1.3271 10.2690 1.4122 2.6403 3.6597 3.5589 2.3987 6.6472 8.9587 1.7037 1.8675 4.2877 5.7936 6.2492 6.3126 6.4345 6.3781 6.4379 6.5183 6.7152 0.1295 1.6230 0.2134 10.4946 2.4411 2.5720 0.8550 6.6781 13.1157 3.8052 1.5243 41.8061 20.4104 1.0868 2.7278 5.1930 9.3150 14.9536 0.0181 32.1082 52.8912 27.2831 60.9674 0.9042 1.5270 4.1537 1.2747 0.2481 0.0039 0.1714 3.2747 5.4894 4.4355 157.8454 4.7170 0.0948 0.0992 9.3957 54.6345 137.1065 0.6382 0.4399 10.3889 13.2391 37.1062 51.4335 46.0739 10.0602 4.2895 23.7424 965.7375 226.5607 14.8189 1.2213 3.3027 0.7613 18.6604 25.2820 12.4202 2.2720 16 8 8 7 7 6 6 6 6 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