Gaussian 09 GINC-KIMIK2026 CBGUSER 000246687 EM64L-G09RevD.01 29-Jan-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 226.18759999999986 0 1 AuxInfo=1/0/N:12,13,15,10,11,14,16,6,7,9,8,5,2,3,4,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:23SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s5s6;s2s6;s1s8;s6;s7;s10;s11s12;s9;s14;s1s15;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2578.inp" -scrdir="/scratch/" chk=000246687.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 000246687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 12 12 13 14 14 15 15 16 9 16 8 5 5 7 7 8 10 11 9 14 12 17 13 18 13 19 20 15 21 16 22 23 1.7291 1.7227 1.2096 1.2205 1.2185 1.4847 1.4026 1.5175 1.3998 1.4051 1.4596 1.3739 1.3984 1.0925 1.3949 1.0968 1.3996 1.0919 1.091 1.4341 1.0824 1.3703 1.0818 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 7 7 8 5 5 6 2 2 6 1 1 8 6 6 12 7 7 13 10 10 13 11 11 12 9 9 15 14 14 16 1 1 15 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 4 7 7 8 10 10 6 11 11 6 9 9 8 14 14 12 17 17 13 18 18 13 19 19 12 20 20 15 21 21 16 22 22 15 23 23 92.9741 124.8846 117.1469 117.9669 123.1343 119.1321 117.7234 121.3518 117.8966 120.7511 120.7268 123.4236 115.7169 118.4098 110.5158 131.0725 120.2702 119.7404 119.9865 119.552 119.5593 120.8886 120.3019 119.7647 119.9329 119.9924 119.8663 120.1408 112.7341 124.8551 122.4108 113.1285 122.1478 124.7233 110.6457 121.8198 127.5338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 3 3 4 4 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 2 2 6 6 1 1 8 8 6 6 17 17 7 7 18 18 10 10 19 19 9 9 21 21 14 14 22 22 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 9 9 16 16 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 8 14 15 23 6 11 6 11 5 11 5 11 2 9 2 9 12 17 12 17 13 18 13 18 1 14 1 14 15 21 15 21 13 19 13 19 12 20 12 20 11 20 11 20 16 22 16 22 1 23 1 23 -179.9643 -0.3989 0.2698 179.9894 178.911 -1.3694 -0.6422 179.0775 1.0507 -178.661 179.857 0.1453 98.7539 -85.2933 -80.0682 95.8847 -0.0173 -179.3958 178.8534 -0.525 -179.9593 -0.0541 -0.2379 179.6673 -6.3296 174.2103 177.839 -1.6211 0.4228 -179.6563 179.9158 -0.1633 -0.0172 -179.7748 179.3597 -0.3979 0.2013 179.934 -179.7026 0.0301 -0.0758 -179.8077 179.6815 -0.0505 -0.2292 179.9998 179.8476 0.0766 -0.0761 -179.7756 179.688 -0.0116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 6555 NPrTT= 33767 LenC2= 5981 LenP2D= 20139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.59D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00803 0.01179 0.01593 0.01687 0.01726 0.01900 0.02031 0.02071 0.02093 0.02095 0.02098 0.02101 0.02114 0.02130 0.02234 0.03147 0.04186 0.04323 0.10009 0.14106 0.15691 0.15946 0.15998 0.16001 0.16012 0.16030 0.19176 0.21685 0.22016 0.22532 0.22695 0.24378 0.24876 0.25019 0.25151 0.25490 0.26307 0.28203 0.30407 0.31895 0.32417 0.33755 0.34517 0.34571 0.34694 0.34819 0.35712 0.35821 0.36175 0.37018 0.40735 0.42483 0.42750 0.44841 0.45747 0.46230 0.46692 0.47290 0.49819 0.71495 0.94324 0.99084 RFO step: Lambda=-2.44479923D-08. 1 2 0.00047779 0.00000019 0.00000017 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.42110 3.37006 2.39606 2.44015 2.43933 2.80863 2.67986 2.87858 2.67708 2.66903 2.77043 2.64256 2.66827 2.06826 2.66143 2.06606 2.67445 2.06903 2.06819 2.70955 2.06579 2.62925 2.06382 2.05817 1.56640 2.16684 2.05860 2.05762 2.19177 2.04869 2.04271 2.10122 2.04506 2.13549 2.08125 2.14510 2.05123 2.07714 1.93828 2.26754 2.11351 2.06808 2.10160 2.07887 2.07612 2.12810 2.09880 2.08859 2.09580 2.09073 2.09152 2.10080 1.98388 2.14382 2.15540 1.96973 2.16197 2.15148 1.96648 2.07713 2.23957 3.12478 0.00387 -0.00400 3.13312 2.85018 -0.34717 -0.30809 2.77774 -0.07559 3.12473 3.05884 -0.02403 2.07747 -1.17446 -1.05698 1.97427 0.02067 -3.11799 -3.12747 0.01705 -3.07577 0.05043 0.00889 3.13509 -0.17089 2.94554 3.08539 -0.08137 -0.00291 3.12454 -3.12092 0.00653 -0.00261 3.14097 3.13600 -0.00361 0.01014 3.13466 -3.11558 0.00893 -0.01325 -3.13767 3.12635 0.00193 -0.00011 -3.14065 -3.12745 0.01520 0.00316 -3.13345 -3.13948 0.00710 0.00000 0.00002 -0.00002 0.00000 -0.00007 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00004 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00020 0.00020 -0.00020 -0.00007 0.00080 0.00097 0.00080 0.00097 0.00036 0.00018 0.00018 0.00001 -0.00112 -0.00100 -0.00094 -0.00082 -0.00002 -0.00001 -0.00019 -0.00017 -0.00016 -0.00013 0.00002 0.00004 0.00036 0.00036 0.00023 0.00023 -0.00015 -0.00007 -0.00015 -0.00007 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00005 0.00000 0.00000 -0.00005 0.00002 -0.00004 0.00000 0.00010 -0.00008 0.00001 0.00015 0.00001 0.00006 -0.00008 0.00000 0.00009 -0.00004 0.00000 -0.00011 0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00007 -0.00004 -0.00002 -0.00004 0.00001 0.00003 0.00000 0.00004 -0.00004 -0.00005 0.00004 0.00002 0.00004 -0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00004 -0.00004 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00004 -0.00010 0.00014 -0.00007 0.00014 -0.00010 -0.00012 -0.00003 0.00002 0.00004 0.00010 0.00010 0.00004 0.00004 -0.00002 0.00030 0.00043 0.00036 0.00049 0.00001 0.00003 -0.00005 -0.00002 -0.00003 -0.00004 0.00002 0.00002 -0.00008 -0.00034 -0.00022 -0.00048 -0.00015 0.00001 0.00009 0.00025 0.00000 -0.00006 -0.00002 -0.00009 -0.00001 -0.00004 0.00000 -0.00003 0.00000 0.00003 0.00006 0.00009 0.00007 -0.00001 -0.00009 -0.00016 0.00004 0.00006 0.00012 0.00014 0.00000 0.00008 -0.00003 -0.00001 -0.00008 -0.00001 -0.00001 0.00005 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00009 -0.00007 -0.00001 -0.00004 -0.00001 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00000 0.00005 -0.00001 -0.00005 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00007 0.00011 0.00013 0.00034 -0.00030 -0.00019 0.00077 0.00099 0.00085 0.00107 0.00046 0.00022 0.00022 -0.00001 -0.00082 -0.00057 -0.00059 -0.00033 -0.00002 0.00003 -0.00023 -0.00019 -0.00019 -0.00017 0.00004 0.00006 0.00027 0.00002 0.00001 -0.00025 -0.00030 -0.00006 -0.00006 0.00018 0.00002 -0.00006 -0.00002 -0.00010 -0.00003 -0.00001 -0.00005 -0.00003 0.00000 -0.00002 0.00008 0.00006 0.00007 0.00009 -0.00016 -0.00015 0.00019 0.00007 0.00018 0.00005 3.42110 3.37014 2.39602 2.44015 2.43925 2.80863 2.67985 2.87863 2.67706 2.66901 2.77041 2.64255 2.66828 2.06827 2.66141 2.06608 2.67447 2.06903 2.06819 2.70958 2.06579 2.62923 2.06383 2.05818 1.56642 2.16693 2.05852 2.05761 2.19173 2.04868 2.04276 2.10122 2.04507 2.13550 2.08124 2.14514 2.05122 2.07719 1.93827 2.26750 2.11351 2.06810 2.10158 2.07888 2.07609 2.12811 2.09880 2.08857 2.09581 2.09072 2.09152 2.10083 1.98389 2.14380 2.15541 1.96975 2.16196 2.15148 1.96645 2.07705 2.23968 3.12491 0.00421 -0.00430 3.13293 2.85095 -0.34618 -0.30725 2.77881 -0.07513 3.12495 3.05906 -0.02405 2.07664 -1.17503 -1.05757 1.97395 0.02065 -3.11797 -3.12770 0.01686 -3.07596 0.05027 0.00892 3.13515 -0.17061 2.94556 3.08540 -0.08162 -0.00321 3.12447 -3.12098 0.00670 -0.00259 3.14091 3.13598 -0.00371 0.01012 3.13465 -3.11563 0.00890 -0.01325 -3.13769 3.12642 0.00198 -0.00004 -3.14056 -3.12761 0.01505 0.00335 -3.13338 -3.13930 0.00715 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000011 0.002037 0.000478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.796791e-08 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 1 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 12 12 13 14 14 15 15 16 9 16 8 5 5 7 7 8 10 11 9 14 12 17 13 18 13 19 20 15 21 16 22 23 1.8104 1.7834 1.2679 1.2913 1.2908 1.4863 1.4181 1.5233 1.4166 1.4124 1.466 1.3984 1.412 1.0945 1.4084 1.0933 1.4153 1.0949 1.0944 1.4338 1.0932 1.3913 1.0921 1.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 3 3 4 7 7 8 5 5 6 2 2 6 1 1 8 6 6 12 7 7 13 10 10 13 11 11 12 9 9 15 14 14 16 1 1 15 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 4 7 7 8 10 10 6 11 11 6 9 9 8 14 14 12 17 17 13 18 18 13 19 19 12 20 20 15 21 21 16 22 22 15 23 23 89.7483 124.1507 117.9489 117.8929 125.5791 117.3813 117.0385 120.3912 117.1734 122.3544 119.2467 122.905 117.5266 119.0111 111.0552 129.9207 121.095 118.4921 120.4127 119.1103 118.9527 121.9309 120.2525 119.6672 120.0802 119.7901 119.8355 120.3672 113.6678 122.8316 123.4954 112.857 123.872 123.2709 112.671 119.0105 128.3179 -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 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 16 16 9 9 3 3 4 4 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 2 2 6 6 1 1 8 8 6 6 17 17 7 7 18 18 10 10 19 19 9 9 21 21 14 14 22 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 9 9 16 16 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 8 14 15 23 6 11 6 11 5 11 5 11 2 9 2 9 12 17 12 17 13 18 13 18 1 14 1 14 15 21 15 21 13 19 13 19 12 20 12 20 11 20 11 20 16 22 16 22 1 23 1 179.0367 0.2217 -0.2291 179.5147 163.3032 -19.8915 -17.6525 159.1528 -4.3309 179.0337 175.2585 -1.3769 119.03 -67.2918 -60.5607 113.1175 1.1842 -178.648 -179.1906 0.9772 -176.2286 2.8897 0.5092 179.6274 -9.7911 168.7669 176.78 -4.6621 -0.1667 179.0227 -178.8154 0.374 -0.1495 179.9643 179.6794 -0.2068 0.5812 179.6026 -178.5097 0.5117 -0.7592 -179.7754 179.1265 0.1104 -0.0064 -179.9459 -179.1896 0.8709 0.1811 -179.5333 -179.879 -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 0 226.18759999999986 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0 0 0 0 0 226.18759999999986 AuxInfo=1/0/N:12,13,15,10,11,14,16,6,7,9,8,5,2,3,4,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:23SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s5s6;s2s6;s1s8;s6;s7;s10;s11s12;s9;s14;s1s15;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.084842 0.000000 5.839298 5.243495 0.000000 4.011122 3.371175 2.281462 0.000000 4.821096 3.953395 1.291274 1.290838 0.000000 4.229943 2.411498 3.655186 2.832082 2.520444 0.000000 5.012820 3.549756 2.382298 2.381238 1.486264 1.418123 0.000000 2.828616 1.267939 4.311320 2.705203 3.058097 1.523278 2.616326 0.000000 1.810368 2.403455 4.472430 2.971585 3.403162 2.556141 3.319491 1.466046 0.000000 5.157925 3.034770 4.798705 4.225973 3.794945 1.416648 2.421955 2.507833 3.558585 0.000000 6.373198 4.768202 2.769977 3.611208 2.474098 2.479856 1.412390 3.908896 4.625518 2.826396 0.000000 6.483467 4.385131 5.009690 5.025045 4.282400 2.463075 2.798656 3.826182 4.794121 1.411988 2.442748 0.000000 7.004316 5.102987 4.174642 4.782494 3.770554 2.856671 2.431826 4.377624 5.230747 2.451579 1.408370 1.415260 0.000000 2.655548 3.720094 4.294094 3.458057 3.528215 3.081585 3.484021 2.595373 1.398382 4.001844 4.585656 4.987638 5.231780 0.000000 2.651216 4.752618 5.269455 4.427739 4.665872 4.496803 4.854710 3.799620 2.370894 5.390392 5.939949 6.384642 6.622169 1.433835 0.000000 1.783359 4.603268 6.037410 4.722244 5.293070 5.044715 5.584124 3.964103 2.535633 5.972960 6.823288 7.143608 7.514081 2.354043 1.391340 0.000000 5.045665 2.867071 5.766236 4.896440 4.677250 2.164269 3.412621 2.660755 3.684427 1.094478 3.920825 2.180877 3.445381 4.289035 5.566094 5.981629 0.000000 7.069267 5.656538 2.415605 3.893837 2.646387 3.454771 2.164536 4.779050 5.369650 3.919076 1.093312 3.447148 2.192626 5.204831 6.462684 7.398735 5.013373 0.000000 7.270890 5.100444 6.081080 6.094952 5.376860 3.449209 3.893487 4.681003 5.648403 2.173213 3.435515 1.094881 2.180602 5.842419 7.195299 7.940387 2.507977 4.358253 0.000000 8.082875 6.173060 4.829201 5.735054 4.643364 3.951109 3.425862 5.471795 6.298506 3.444527 2.171407 2.183310 1.094441 6.209556 7.566463 8.525505 4.352244 2.531219 2.517313 0.000000 3.711989 4.180612 3.861849 3.595697 3.260962 2.851241 2.999424 2.939089 2.192736 3.643491 3.853889 4.371285 4.458386 1.093169 2.231799 3.384669 4.122899 4.434431 5.230363 5.358902 0.000000 3.703747 5.796959 5.661157 5.192428 5.270020 5.283788 5.482928 4.779012 3.400810 6.113274 6.414127 6.961771 7.092872 2.234757 1.092129 2.189928 6.346020 6.834533 7.744206 7.952201 2.645849 0.000000 2.500104 5.521875 6.954107 5.636953 6.275538 6.125771 6.651233 4.994071 3.597182 7.041415 7.891113 8.222111 8.598385 3.408377 2.236328 1.089136 6.999277 8.432008 8.999756 9.603385 4.396311 2.666421 0.000000 0.8202532 0.3472348 0.3047631 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= 180 180 180 180 180 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6555 NPrTT= 33767 LenC2= 5967 LenP2D= 20058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.11D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1100.30974600811 -1099.79439864200 0.515347366102 -1098.87059385384 0.923804788161 -1100.54220236610 -1.671608512258 -1100.63358638758 -0.091384021476 -1100.63134362190 0.002242765683 -1100.74340682478 -0.112063202885 -1100.76389010369 -0.020483278913 -1100.76483481404 -0.000944710343 -1100.76506709787 -0.000232283832 -1100.76507961831 -0.000012520444 -1100.76508457125 -0.000004952934 -1100.76508556565 -0.000000994407 -1100.76519379836 -0.000108232703 -1100.76519331790 0.000000480460 -1100.76519404870 -0.000000730802 -1100.76519407386 -0.000000025166 -1100.76519420036 -0.000000126493 -1100.76519422653 -0.000000026173 -1100.76519422760 -0.000000001069 -1100.76519422761 -0.000000000009 -1100.76519422759 0.000000000016 -1100.76519423 22 1.097789361624e+03 -4.890531188894e+03 1.540341238903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.48527054e-01 1.80203796e+00 1.49710360e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.027214068 -0.012267529 -0.050413890 0.005848818 -0.006158140 -0.081733773 -0.057255788 -0.062182757 0.042255617 0.086030594 -0.018732636 -0.041777107 -0.025362693 0.066537140 0.000235792 0.010842197 -0.006617682 -0.001470112 -0.009256334 0.010038007 0.002897353 -0.008351330 0.004880623 0.070242666 -0.017033445 0.003194818 -0.001373853 0.001984650 0.007401085 -0.003724885 -0.005414897 -0.013372951 0.004978536 -0.003541097 0.012164204 -0.000802610 -0.009348971 0.001846227 0.004301779 0.003914104 0.003389794 0.021306598 -0.015941471 0.005416831 0.018484656 0.011170066 0.000058468 0.010258645 0.001590164 0.000385381 -0.000675295 0.002139219 0.000719675 -0.001323226 -0.000601576 0.002115152 -0.000001556 -0.002129338 0.000222356 0.001043024 -0.006482709 0.001670479 0.002557036 0.003570354 0.000675834 0.006462689 0.006415417 -0.001384379 -0.001728085 0.086030594 0.024511656 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1100.78959573351 -1100.78982706690 -0.000231333385 -1100.78982493860 0.000002128298 -1100.78982704114 -0.000002102544 -1100.78982658064 0.000000460509 -1100.78982941623 -0.000002835593 -1100.79000553850 -0.000176122271 -1100.79000578503 -0.000000246531 -1100.79000558265 0.000000202384 -1100.79000581212 -0.000000229469 -1100.79000581533 -0.000000003218 -1100.79000581696 -0.000000001627 -1100.79000581750 -0.000000000537 -1100.79000581752 -0.000000000020 -1100.79000581750 0.000000000019 -1100.79000582 15 1.096529345118e+03 -4.854552587809e+03 1.523237234712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.135925 -18.812120 -18.810076 -18.767146 -14.220437 -10.014121 -9.992441 -9.963307 -9.955089 -9.952137 -9.951020 -9.948724 -9.947485 -9.946796 -9.938428 -9.932475 -7.737050 -5.758799 -5.753941 -5.749001 -1.120080 -0.966098 -0.962103 -0.832620 -0.825696 -0.753572 -0.733063 -0.695579 -0.693074 -0.657540 -0.610632 -0.575423 -0.559119 -0.525396 -0.515665 -0.493332 -0.484367 -0.475324 -0.464215 -0.449340 -0.436244 -0.422572 -0.411672 -0.393576 -0.377283 -0.374934 -0.369322 -0.360839 -0.355608 -0.346083 -0.331109 -0.323593 -0.279052 -0.273995 -0.270463 -0.263602 -0.247871 -0.246072 -0.231445 -0.219841 -0.147339 -0.114465 -0.079074 -0.062742 -0.029193 -0.009629 0.019760 0.035198 0.046978 0.067440 0.096153 0.100539 0.105333 0.110514 0.116611 0.124754 0.132752 0.139290 0.168441 0.174599 0.184870 0.200569 0.215163 0.218514 0.222814 0.236205 0.247876 0.254446 0.267285 0.268192 0.276918 0.289212 0.298147 0.309534 0.311953 0.319687 0.330138 0.339490 0.343222 0.358204 0.363813 0.370265 0.372719 0.382176 0.383384 0.397298 0.406387 0.422715 0.426381 0.433742 0.441437 0.455759 0.468147 0.476468 0.486530 0.495594 0.507064 0.528946 0.550090 0.562423 0.577214 0.582057 0.590969 0.595709 0.605471 0.613677 0.629027 0.640981 0.664774 0.670952 0.691042 0.731194 0.736551 0.752075 0.777489 0.798786 0.812638 0.841816 0.859295 0.880697 0.888699 0.910472 0.920003 0.932864 0.957510 0.962037 0.988550 0.992098 1.053431 1.081634 1.109855 1.125583 1.159277 1.189311 1.220956 1.263661 1.351672 1.386606 1.443290 1.580203 1.696246 1.732645 5.074991 5.102307 5.215118 7.415124 22.243264 22.405657 22.468574 22.515191 22.539423 22.556996 22.622467 22.634571 22.646844 22.705434 22.742432 31.337227 41.450044 41.537879 41.544676 191.674835 121.095941 29.116389 29.116751 29.116877 22.046634 15.955322 15.953610 15.952958 15.953193 15.955363 15.953912 15.955520 15.955646 15.954490 15.954664 15.956044 18.392625 17.454922 17.461024 17.470352 2.496432 2.734297 2.688487 1.614718 1.700859 1.803340 1.695165 1.806564 1.940594 1.957530 1.667186 1.614263 1.780114 1.495914 1.876673 1.591600 1.676997 1.655269 1.908718 1.450442 2.031062 1.325198 1.481275 1.686083 1.377858 1.552653 1.589975 1.225608 1.439796 1.611285 1.575530 1.981568 2.374415 1.389903 1.632224 2.072305 2.194907 1.913849 1.506388 2.375394 2.477194 1.903724 1.487515 1.817127 1.764446 2.051795 1.678869 2.306353 2.708406 1.930099 1.996275 1.321734 1.207064 1.213692 1.422999 1.270372 1.359479 2.023387 2.269203 1.923301 1.143882 1.977704 1.544848 1.350575 1.690391 1.333260 1.605137 1.752980 1.452689 1.846873 1.553200 1.523401 1.306523 1.538736 2.023272 1.804337 1.975050 1.675049 1.650090 1.711231 1.521499 1.837636 1.812144 1.886343 1.804043 2.189824 2.055943 2.074375 2.200463 2.030956 2.055897 2.282061 2.095356 2.570243 2.499660 2.329764 1.876643 2.420687 2.580874 2.338096 2.658744 2.797420 2.242329 2.222057 2.746821 2.065770 2.316917 2.415016 2.636463 2.435207 2.573937 2.431065 2.320523 2.536280 2.633423 2.338651 2.596150 2.684122 2.762468 2.845821 2.635560 2.882854 2.805071 2.766503 2.876935 2.857072 2.936424 2.952381 3.040998 2.984973 2.585137 2.616627 2.948024 2.808161 2.686077 2.700297 3.482908 3.189972 3.082931 4.928327 5.186779 5.347375 13.836226 13.889357 13.872758 29.789246 57.409975 57.401752 57.410853 57.408771 57.403546 57.403162 57.395339 57.392002 57.397067 57.386118 57.385984 80.067056 105.850317 105.841587 105.840095 495.274594 1.096529345118D+03 PT2840.700S 2018-01-29T15:28:59.000+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 23 S O O O N C C C C C C C C C C C H H H H H H H 0.390322 -0.143390 -0.179654 -0.158415 0.037888 0.260097 0.170643 0.115751 -0.239639 -0.335914 -0.378043 -0.231007 -0.201874 -0.274045 -0.147219 -0.536638 0.264471 0.287006 0.245991 0.246632 0.269711 0.255143 0.282183 0.00000 -10.01412 -9.99244 -9.96331 -9.95509 -9.95214 -9.95102 -9.94872 -9.94748 -9.94680 -9.93843 -9.93247 -7.73705 -5.75880 -5.75394 -5.74900 -1.12008 -0.96610 -0.96210 -0.83262 -0.82570 -0.75357 -0.73306 -0.69558 -0.69307 -0.65754 -0.61063 -0.57542 -0.55912 -0.52540 -0.51567 -0.49333 -0.48437 -0.47532 -0.46421 -0.44934 -0.43624 -0.42257 -0.41167 -0.39358 -0.37728 -0.37493 -0.36932 -0.36084 -0.35561 -0.34608 -0.33111 -0.32359 -0.27905 -0.27400 -0.27046 -0.26360 -0.24787 -0.24607 -0.23144 -0.21984 -0.14734 -0.11447 -0.07907 -0.06274 -0.02919 -0.00963 0.01976 0.03520 0.04698 0.06744 0.09615 0.10054 0.10533 0.11051 0.11661 0.12475 0.13275 0.13929 0.16844 0.17460 0.18487 0.20057 0.21516 0.21851 0.22281 0.23620 0.24788 0.25445 0.26729 0.26819 0.27692 0.28921 0.29815 0.30953 0.31195 0.31969 0.33014 0.33949 0.34322 0.35820 0.36381 0.37027 0.37272 0.38218 0.38338 0.39730 0.40639 0.42272 0.42638 0.43374 0.44144 0.45576 0.46815 0.47647 0.48653 0.49559 0.50706 0.52895 0.55009 0.56242 0.57721 0.58206 0.59097 0.59571 0.60547 0.61368 0.62903 0.64098 0.66477 0.67095 0.69104 0.73119 0.73655 0.75208 0.77749 0.79879 0.81264 0.84182 0.85929 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0.12056 0.11862 0.19311 1.17444 0.81411 0.75960 0.53868 0.88287 0.92692 0.78559 0.05716 0.13025 0.15825 1.17441 0.81413 0.75657 0.54511 0.91164 0.89239 0.80090 0.15306 -0.02008 0.17714 1.17440 0.81402 0.75539 0.55449 0.93215 0.76780 0.90668 0.09604 0.21587 0.03556 1.17441 0.81421 0.75890 0.45957 0.88486 0.78889 0.93920 -0.02482 0.23061 0.10277 1.17446 0.81414 0.76143 0.64881 0.96008 0.79417 0.83154 0.19833 0.29246 0.03644 0.51149 0.21903 0.50610 0.20700 0.51363 0.24116 0.51340 0.24014 0.51028 0.22667 0.51010 0.23709 0.50651 0.22153 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 S O O O N C C C C C C C C C C C H H H H H H H 0.340417 -0.192375 -0.200758 -0.177058 0.012313 0.252592 0.221237 0.153124 -0.222197 -0.337167 -0.359966 -0.227858 -0.205280 -0.252410 -0.128594 -0.511876 0.269470 0.286897 0.245207 0.246467 0.263042 0.252810 0.271964 0.00000 -4.92572779e-01 1.61992802e+00 1.52269681e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2520 4.1174 3.8703 5.7879 -75.2017 -103.0236 -104.9839 -7.5386 4.7784 2.2448 19.2013 -8.6205 -10.5808 -7.5386 4.7784 2.2448 -61.2329 19.8036 44.2046 -47.4934 0.2322 34.0879 -22.9868 -10.1276 -11.7747 -2.6421 -2814.7705 -983.6662 -761.1456 -9.8394 74.7629 21.4512 88.9742 125.5666 114.5801 -709.6517 -657.3010 -301.6560 38.6613 37.3170 25.8032 0 -1100.7900058 6.118E-9 1.952E-5 14.2757195,-6.40912,-7.8665996,-5.6047413,3.5526397,1.6689756 C01 [X(C11H7N1O3S1)] -0.4925728 1.619928 1.5226968 @ -0.000003902 0.000033191 -0.000012204 -0.000003552 -0.000010046 0.000015601 -0.000013572 0.000010576 0.000003834 -0.000042180 0.000039465 0.000041269 0.000063521 -0.000026621 -0.000059699 -0.000020891 0.000008698 0.000008890 -0.000001066 -0.000021408 -0.000008297 0.000020073 0.000034438 -0.000005324 -0.000010629 -0.000045822 -0.000014969 0.000008418 -0.000009989 0.000004518 0.000007549 0.000016706 -0.000010567 -0.000003934 0.000000189 -0.000009250 -0.000004218 -0.000017899 0.000006065 -0.000011646 0.000022795 -0.000001009 0.000012423 0.000002281 -0.000010866 0.000006450 -0.000015053 0.000055611 -0.000000462 0.000001368 0.000002114 -0.000001864 -0.000012286 -0.000000079 0.000001450 0.000000157 0.000002523 -0.000001649 -0.000008310 -0.000002937 -0.000001480 -0.000005099 0.000000378 -0.000003547 0.000004589 0.000003430 0.000004710 -0.000001919 -0.000009035 226.18759999999986 AuxInfo=1/0/N:12,13,15,10,11,14,16,6,7,9,8,5,2,3,4,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:23SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s5s6;s2s6;s1s8;s6;s7;s10;s11s12;s9;s14;s1s15;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000246687 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H7NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.18759999999986 0 1 AuxInfo=1/0/N:12,13,15,10,11,14,16,6,7,9,8,5,2,3,4,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:23SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s5s6;s2s6;s1s8;s6;s7;s10;s11s12;s9;s14;s1s15;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-456.inp" -scrdir="/scratch/" chk=000246687-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 000246687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000107 0.000038 0.050696 0.017170 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.555927e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.9960183495 182 424 182 60 60 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 23 23 23 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 0 226.18759999999986 AuxInfo=1/0/N:12,13,15,10,11,14,16,6,7,9,8,5,2,3,4,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:23SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s5s6;s2s6;s1s8;s6;s7;s10;s11s12;s9;s14;s1s15;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.084843 0.000000 5.839298 5.243494 0.000000 4.011122 3.371175 2.281461 0.000000 4.821096 3.953395 1.291273 1.290838 0.000000 4.229944 2.411498 3.655185 2.832082 2.520444 0.000000 5.012820 3.549756 2.382298 2.381238 1.486265 1.418122 0.000000 2.828616 1.267939 4.311319 2.705204 3.058097 1.523279 2.616326 0.000000 1.810368 2.403456 4.472430 2.971586 3.403162 2.556142 3.319491 1.466046 0.000000 5.157926 3.034770 4.798704 4.225973 3.794945 1.416649 2.421954 2.507834 3.558586 0.000000 6.373198 4.768202 2.769976 3.611208 2.474098 2.479856 1.412390 3.908896 4.625519 2.826397 0.000000 6.483467 4.385130 5.009689 5.025044 4.282399 2.463075 2.798655 3.826182 4.794121 1.411987 2.442748 0.000000 7.004317 5.102986 4.174641 4.782494 3.770554 2.856671 2.431826 4.377624 5.230747 2.451579 1.408370 1.415260 0.000000 2.655548 3.720094 4.294094 3.458058 3.528216 3.081586 3.484022 2.595373 1.398382 4.001845 4.585657 4.987638 5.231781 0.000000 2.651216 4.752618 5.269455 4.427739 4.665872 4.496803 4.854710 3.799619 2.370893 5.390393 5.939950 6.384641 6.622169 1.433834 0.000000 1.783359 4.603268 6.037410 4.722245 5.293070 5.044715 5.584124 3.964103 2.535633 5.972960 6.823288 7.143608 7.514081 2.354043 1.391340 0.000000 5.045665 2.867071 5.766235 4.896440 4.677250 2.164269 3.412620 2.660755 3.684427 1.094478 3.920826 2.180877 3.445381 4.289035 5.566094 5.981629 0.000000 7.069267 5.656538 2.415604 3.893837 2.646387 3.454771 2.164536 4.779050 5.369650 3.919076 1.093312 3.447148 2.192626 5.204832 6.462684 7.398736 5.013373 0.000000 7.270890 5.100444 6.081080 6.094952 5.376861 3.449209 3.893487 4.681003 5.648403 2.173213 3.435516 1.094882 2.180602 5.842420 7.195300 7.940388 2.507977 4.358253 0.000000 8.082874 6.173060 4.829201 5.735053 4.643364 3.951109 3.425862 5.471795 6.298505 3.444527 2.171407 2.183310 1.094440 6.209555 7.566462 8.525505 4.352243 2.531219 2.517314 0.000000 3.711990 4.180612 3.861848 3.595697 3.260962 2.851240 2.999424 2.939088 2.192735 3.643492 3.853889 4.371284 4.458386 1.093169 2.231799 3.384669 4.122899 4.434431 5.230363 5.358901 0.000000 3.703747 5.796958 5.661156 5.192428 5.270019 5.283788 5.482927 4.779011 3.400809 6.113274 6.414127 6.961770 7.092871 2.234757 1.092129 2.189929 6.346020 6.834533 7.744206 7.952200 2.645848 0.000000 2.500105 5.521876 6.954107 5.636954 6.275539 6.125772 6.651233 4.994071 3.597183 7.041416 7.891113 8.222111 8.598385 3.408377 2.236328 1.089137 6.999278 8.432008 8.999756 9.603385 4.396311 2.666422 0.000000 C11H7NO3S 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 0 226.18759999999986 AuxInfo=1/0/N:12,13,15,10,11,14,16,6,7,9,8,5,2,3,4,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:23SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s5s6;s2s6;s1s8;s6;s7;s10;s11s12;s9;s14;s1s15;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8202533 0.3472348 0.3047631 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= 6555 NPrTT= 33767 LenC2= 5967 LenP2D= 20058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.11D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1100.31626057664 -1099.67807442639 0.638186150254 -1098.84456821579 0.833506210597 -1100.51861246614 -1.674044250351 -1100.61039558774 -0.091783121593 -1100.61635492453 -0.005959336787 -1100.75883767328 -0.142482748754 -1100.78809133870 -0.029253665424 -1100.78922293735 -0.001131598651 -1100.78985309060 -0.000630153248 -1100.78989347327 -0.000040382664 -1100.78990709121 -0.000013617940 -1100.78991053713 -0.000003445921 -1100.78998626138 -0.000075724253 -1100.78998564415 0.000000617234 -1100.78998639352 -0.000000749371 -1100.78998639815 -0.000000004634 -1100.78998654601 -0.000000147860 -1100.78998658488 -0.000000038871 -1100.78998658669 -0.000000001804 -1100.78998658674 -0.000000000059 -1100.78998658676 -0.000000000011 -1100.78998658676 0.000000000000 -1100.78998659 23 1.096529531479e+03 -4.854552796388e+03 1.523237259973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 939524096 MDV= 800734118 LenX= 800734118 LenY= 800700553 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740756. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.02D-14 1.39D-09 XBig12= 5.29D+02 1.27D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.02D-14 1.39D-09 XBig12= 4.41D+02 7.84D+00. 69 vectors produced by pass 2 Test12= 1.02D-14 1.39D-09 XBig12= 1.10D+00 1.09D-01. 69 vectors produced by pass 3 Test12= 1.02D-14 1.39D-09 XBig12= 1.33D-03 4.52D-03. 63 vectors produced by pass 4 Test12= 1.02D-14 1.39D-09 XBig12= 3.33D-07 5.91D-05. 17 vectors produced by pass 5 Test12= 1.02D-14 1.39D-09 XBig12= 4.28D-11 8.03D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.39D-09 XBig12= 9.06D-15 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 359 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.084 -10.540 140.036 14.990 13.865 113.394 407.443 -3.727 335.201 67.788 83.659 289.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1274.600S 2018-01-29T15:34:24.000+01:00 -88.13594 -18.81212 -18.81008 -18.76715 -14.22043 -10.01412 -9.99242 -9.96330 -9.95510 -9.95214 -9.95100 -9.94871 -9.94747 -9.94679 -9.93844 -9.93248 -7.73706 -5.75881 -5.75395 -5.74901 -1.12008 -0.96610 -0.96210 -0.83261 -0.82570 -0.75357 -0.73306 -0.69558 -0.69308 -0.65754 -0.61063 -0.57542 -0.55911 -0.52540 -0.51566 -0.49333 -0.48437 -0.47532 -0.46421 -0.44934 -0.43624 -0.42257 -0.41167 -0.39358 -0.37729 -0.37494 -0.36932 -0.36083 -0.35561 -0.34608 -0.33111 -0.32360 -0.27905 -0.27399 -0.27046 -0.26360 -0.24787 -0.24608 -0.23145 -0.21984 -0.14734 -0.11447 -0.07907 -0.06274 -0.02920 -0.00964 0.01977 0.03520 0.04699 0.06744 0.09617 0.10054 0.10534 0.11052 0.11661 0.12476 0.13275 0.13929 0.16845 0.17460 0.18488 0.20056 0.21516 0.21851 0.22282 0.23618 0.24787 0.25450 0.26734 0.26820 0.27691 0.28921 0.29814 0.30958 0.31198 0.31969 0.33018 0.33950 0.34324 0.35824 0.36377 0.37027 0.37281 0.38221 0.38339 0.39728 0.40640 0.42271 0.42638 0.43376 0.44147 0.45577 0.46815 0.47647 0.48653 0.49564 0.50712 0.52895 0.55011 0.56242 0.57721 0.58208 0.59097 0.59576 0.60547 0.61369 0.62903 0.64098 0.66477 0.67096 0.69105 0.73118 0.73656 0.75209 0.77750 0.79878 0.81264 0.84180 0.85929 0.88069 0.88870 0.91047 0.92003 0.93291 0.95750 0.96208 0.98855 0.99215 1.05343 1.08166 1.10985 1.12559 1.15931 1.18931 1.22096 1.26367 1.35170 1.38660 1.44330 1.58018 1.69623 1.73263 5.07498 5.10231 5.21510 7.41512 22.24327 22.40566 22.46857 22.51520 22.53944 22.55699 22.62248 22.63457 22.64686 22.70543 22.74244 31.33723 41.45005 41.53788 41.54468 191.67482 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 S O O O N C C C C C C C C C C C H H H H H H H 0.340489 -0.192401 -0.200796 -0.177047 0.012251 0.252927 0.221405 0.153054 -0.222305 -0.337251 -0.360178 -0.227818 -0.205319 -0.252338 -0.128545 -0.511909 0.269477 0.286909 0.245167 0.246455 0.262991 0.252799 0.271982 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 S O O O N C C C C C C C C C C C 0.340489 -0.192401 -0.200796 -0.177047 0.012251 0.252927 0.221405 0.153054 -0.222305 -0.067775 -0.073268 0.017349 0.041136 0.010654 0.124254 -0.239928 0.00000 6.91197446e-01 -6.80057177e-01 2.06041344e+00 2.05084103e+02 -1.05401578e+01 1.40036410e+02 1.49904619e+01 1.38652597e+01 1.13393913e+02 -6.9485 -6.0663 -0.0005 0.0012 0.0021 4.5682 20.4620 45.3190 58.2090 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 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 20.4435 45.2922 58.2073 90.1608 116.6474 137.9888 181.0609 195.2701 245.4715 264.0341 325.4948 390.5582 410.8554 440.2535 450.6999 522.1511 550.1940 564.7516 630.5275 650.0574 655.8721 669.3849 697.3991 707.4007 724.9616 755.9619 783.7806 790.1767 814.6014 848.1461 856.8887 896.0071 924.2150 974.9582 1002.7037 1033.4041 1047.8044 1064.0147 1088.5436 1136.3662 1144.3841 1176.3152 1212.8422 1221.1963 1258.3721 1289.4793 1341.9662 1367.8130 1385.1428 1427.3911 1451.6082 1465.0543 1521.0171 1553.1564 1575.9906 1605.0401 3145.5040 3159.3175 3170.6257 3171.5404 3184.6558 3190.3838 3234.0751 8.6723 7.1834 7.0177 7.0218 6.6858 7.6836 6.7634 7.7906 6.8034 6.5658 9.1127 9.4282 3.8164 6.5877 6.0600 5.8408 6.1255 3.1472 7.4312 7.4716 5.9948 5.3246 7.3617 5.7629 1.1860 5.5602 2.3893 2.4022 4.9090 1.3664 4.5497 1.5034 1.3846 1.3872 1.3467 2.5826 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