Gaussian 09 GINC-KIMIK2019 CBGUSER 000194863 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.16679999999997 0 1 AuxInfo=1/0/N:12,13,10,7,9,11,8,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:24SOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s1;s6s8;s7s8;s3s4;s11;s1;s7;s9;s10;s4;s12;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28608.inp" -scrdir="/scratch/" chk=000194863.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 000194863 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 4 4 5 5 6 7 7 8 8 9 10 11 12 12 12 13 13 13 8 13 6 21 11 5 11 17 6 7 9 10 14 9 10 15 16 12 18 19 20 22 23 24 1.7561 1.8033 1.3818 0.9872 1.2158 1.4263 1.4091 1.0252 1.4228 1.4028 1.3958 1.3978 1.0991 1.397 1.3979 1.0851 1.0918 1.5039 1.098 1.098 1.1035 1.0954 1.0955 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 8 6 5 5 11 4 4 6 2 2 5 5 5 10 1 1 9 6 6 8 7 7 8 3 3 4 11 11 11 18 18 19 1 1 1 22 22 23 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 21 11 17 17 6 7 7 5 9 9 10 14 14 9 10 10 8 15 15 8 16 16 4 12 12 18 19 20 19 20 20 22 23 24 23 24 24 106.3596 111.6665 125.411 114.8829 119.7061 118.0792 124.1046 117.8161 115.2503 122.4519 122.2978 120.469 119.681 119.85 123.7972 115.0918 121.111 118.0583 120.0823 121.8593 120.2478 118.8817 120.8705 122.5637 123.8298 113.6066 112.5618 112.557 109.5982 108.0828 106.8652 106.8644 112.2968 112.2981 106.9586 109.3789 107.8464 107.8406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 8 21 21 11 11 17 17 5 5 17 17 4 4 7 7 4 4 6 6 2 2 5 5 5 5 14 14 1 1 10 10 1 1 9 9 3 3 3 4 4 4 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 8 8 13 13 13 6 6 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12 9 10 22 23 24 5 9 6 7 6 7 3 12 3 12 2 9 2 9 10 14 10 14 8 15 8 15 8 16 8 16 6 15 6 15 7 16 7 16 18 19 20 18 19 20 -0.5229 179.5295 62.1241 -61.6402 -179.7549 179.9739 -0.0233 179.9744 -0.0273 -0.0185 179.9798 0.0057 -179.9967 179.9983 -0.0041 -0.0016 179.9955 180.0 -0.0028 179.9949 0.0019 -0.0068 -179.9998 -179.9943 0.0197 0.0088 -179.9772 0.0104 -179.9846 -179.9966 0.0084 -179.9498 0.036 -0.0052 179.9806 179.9449 -0.0602 -0.0043 179.9906 -118.804 118.7476 -0.0262 61.1984 -61.25 179.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 144 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 4929 LenP2D= 16443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.37D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00758 0.01179 0.01342 0.01456 0.01571 0.01755 0.01874 0.01927 0.01935 0.01992 0.02082 0.02099 0.02110 0.02127 0.02237 0.03789 0.07158 0.07459 0.09699 0.10648 0.11758 0.15113 0.15931 0.16000 0.16001 0.16004 0.16011 0.16066 0.16163 0.16305 0.16840 0.20972 0.22512 0.22925 0.23814 0.24523 0.24854 0.25011 0.25053 0.25635 0.26847 0.28011 0.31809 0.33364 0.33536 0.33883 0.33927 0.33973 0.34191 0.34600 0.34781 0.35593 0.36162 0.40408 0.42131 0.42543 0.43529 0.44314 0.45946 0.46348 0.49061 0.50257 0.51552 0.54126 0.89422 RFO step: Lambda=-2.97697133D-08. 1 2 3 0.00241324 0.00000604 0.00000000 0.00000400 0.00000002 0.00000002 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 A38 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 3.46758 3.54327 2.67576 1.86497 2.39494 2.67995 2.63480 1.93634 2.68669 2.67903 2.66008 2.66440 2.06218 2.67431 2.67761 2.07150 2.06945 2.89036 2.08976 2.08981 2.07749 2.08201 2.08195 2.08042 1.79051 1.94792 2.23584 1.98963 2.05771 2.03467 2.18670 2.06181 2.00692 2.14772 2.12854 2.09979 2.07107 2.11233 2.16086 2.03829 2.08404 2.08222 2.08290 2.11806 2.10997 2.07960 2.09361 2.15712 2.14213 1.98394 1.94291 1.94167 1.89489 1.88532 1.89936 1.89887 1.93682 1.93337 1.83796 1.93761 1.90701 1.90821 -0.04823 3.09647 1.10778 -1.05281 -3.11394 3.13773 -0.00272 3.13941 -0.00300 -0.00278 3.13799 -0.00205 3.13866 3.14017 -0.00231 0.00065 3.14112 -3.14018 0.00029 3.14098 0.00107 -0.00144 -3.14135 -3.14147 0.00092 0.00135 -3.13945 0.00098 -3.13853 3.14085 0.00134 -3.14021 0.00057 -0.00181 3.13897 3.13930 -0.00439 0.00067 3.14017 -2.09955 2.07988 -0.00916 1.04293 -1.06083 3.13332 0.00003 -0.00005 0.00003 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00000 -0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00008 -0.00008 -0.00002 0.00001 0.00004 -0.00007 0.00003 0.00000 -0.00001 -0.00002 -0.00007 -0.00003 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00007 -0.00002 -0.00001 -0.00005 0.00000 -0.00001 -0.00002 -0.00006 -0.00010 0.00004 0.00009 -0.00013 0.00005 0.00000 -0.00005 -0.00003 0.00003 0.00000 0.00003 0.00004 -0.00007 -0.00002 0.00013 -0.00011 0.00009 -0.00005 -0.00004 0.00004 0.00000 -0.00004 -0.00002 0.00005 -0.00003 -0.00004 -0.00027 0.00007 0.00008 0.00014 0.00003 0.00009 -0.00010 0.00009 -0.00007 -0.00007 0.00006 -0.00373 -0.00329 0.00243 0.00252 0.00245 -0.00016 -0.00015 0.00012 0.00019 -0.00003 0.00004 -0.00017 -0.00030 -0.00001 -0.00015 -0.00006 -0.00007 -0.00013 -0.00014 -0.00011 0.00002 -0.00004 0.00010 0.00017 0.00022 0.00018 0.00023 0.00016 0.00029 0.00003 0.00015 0.00040 0.00035 -0.00005 -0.00010 -0.00054 -0.00067 -0.00012 -0.00024 -0.00227 -0.00215 -0.00207 -0.00213 -0.00202 -0.00194 0.00002 -0.00010 0.00005 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00005 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00007 0.00000 0.00007 -0.00005 0.00002 0.00003 -0.00003 -0.00001 0.00003 0.00004 -0.00004 0.00000 0.00010 -0.00011 -0.00006 0.00003 0.00007 -0.00003 0.00004 0.00001 0.00003 -0.00002 -0.00004 -0.00002 -0.00078 -0.00061 0.00034 0.00033 0.00033 -0.00008 0.00002 0.00014 0.00016 0.00004 0.00006 -0.00016 -0.00029 -0.00005 -0.00019 0.00009 -0.00001 0.00007 -0.00003 -0.00005 -0.00002 -0.00003 0.00000 -0.00004 0.00001 0.00006 0.00012 0.00005 0.00006 0.00002 0.00003 0.00014 0.00008 -0.00004 -0.00009 -0.00018 -0.00019 -0.00002 -0.00002 -0.00204 -0.00207 -0.00193 -0.00191 -0.00194 -0.00180 0.00011 -0.00019 0.00002 0.00003 0.00003 -0.00010 0.00003 0.00000 0.00002 -0.00001 -0.00009 -0.00003 0.00000 -0.00001 -0.00005 0.00003 0.00001 0.00006 -0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00009 -0.00004 0.00006 0.00008 -0.00014 0.00005 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00006 -0.00008 -0.00009 0.00013 -0.00004 0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00006 -0.00038 0.00001 0.00011 0.00021 0.00000 0.00013 -0.00009 0.00012 -0.00009 -0.00011 0.00004 -0.00451 -0.00390 0.00277 0.00285 0.00278 -0.00024 -0.00013 0.00026 0.00035 0.00001 0.00010 -0.00033 -0.00059 -0.00007 -0.00033 0.00003 -0.00008 -0.00006 -0.00017 -0.00016 0.00000 -0.00006 0.00010 0.00013 0.00023 0.00025 0.00035 0.00021 0.00035 0.00005 0.00018 0.00054 0.00043 -0.00009 -0.00020 -0.00072 -0.00086 -0.00013 -0.00027 -0.00431 -0.00422 -0.00400 -0.00404 -0.00396 -0.00374 3.46769 3.54308 2.67579 1.86499 2.39497 2.67985 2.63482 1.93634 2.68671 2.67902 2.65999 2.66437 2.06218 2.67430 2.67757 2.07152 2.06946 2.89042 2.08973 2.08980 2.07746 2.08202 2.08195 2.08042 1.79042 1.94788 2.23590 1.98971 2.05758 2.03472 2.18670 2.06177 2.00691 2.14773 2.12855 2.09981 2.07113 2.11224 2.16077 2.03841 2.08400 2.08226 2.08287 2.11805 2.10999 2.07958 2.09361 2.15713 2.14215 1.98390 1.94297 1.94128 1.89490 1.88543 1.89957 1.89888 1.93695 1.93327 1.83808 1.93752 1.90690 1.90825 -0.05274 3.09258 1.11054 -1.04996 -3.11116 3.13750 -0.00284 3.13967 -0.00265 -0.00278 3.13809 -0.00237 3.13806 3.14010 -0.00265 0.00068 3.14104 -3.14024 0.00012 3.14082 0.00108 -0.00151 -3.14125 -3.14134 0.00115 0.00159 -3.13910 0.00119 -3.13819 3.14090 0.00152 -3.13967 0.00100 -0.00190 3.13878 3.13857 -0.00525 0.00054 3.13990 -2.10385 2.07566 -0.01316 1.03889 -1.06479 3.12958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000012 0.009969 0.002413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.145038e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 10 11 12 12 12 13 13 13 8 13 6 21 11 5 11 17 6 7 9 10 14 9 10 15 16 12 18 19 20 22 23 24 1.835 1.875 1.416 0.9869 1.2673 1.4182 1.3943 1.0247 1.4217 1.4177 1.4077 1.4099 1.0913 1.4152 1.4169 1.0962 1.0951 1.5295 1.1059 1.1059 1.0994 1.1018 1.1017 1.1009 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 8 6 5 5 11 4 4 6 2 2 5 5 5 10 1 1 9 6 6 8 7 7 8 3 3 4 11 11 11 18 18 19 1 1 1 22 22 23 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 21 11 17 17 6 7 7 5 9 9 10 14 14 9 10 10 8 15 15 8 16 16 4 12 12 18 19 20 19 20 20 22 23 24 23 24 24 102.5888 111.6078 128.1043 113.9973 117.8984 116.578 125.2889 118.1331 114.9883 123.0552 121.9564 120.309 118.6636 121.0274 123.808 116.7852 119.4066 119.3024 119.3414 121.3562 120.8925 119.1522 119.9552 123.5937 122.7351 113.6712 111.3206 111.2493 108.5691 108.0208 108.8252 108.7975 110.9714 110.7738 105.3073 111.0168 109.2634 109.3325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 8 8 8 21 21 11 11 17 17 5 5 17 17 4 4 7 7 4 4 6 6 2 2 5 5 5 5 14 14 1 1 10 10 1 1 9 9 3 3 3 4 4 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 8 8 13 13 13 6 6 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 9 10 22 23 24 5 9 6 7 6 7 3 12 3 12 2 9 2 9 10 14 10 14 8 15 8 15 8 16 8 16 6 15 6 15 7 16 7 16 18 19 20 18 19 -2.7634 177.4149 63.4709 -60.3216 -178.4156 179.7789 -0.1556 179.8751 -0.172 -0.1593 179.7936 -0.1173 179.8317 179.9183 -0.1326 0.0375 179.9728 -179.919 0.0163 179.965 0.0615 -0.0827 -179.9862 -179.9928 0.0527 0.0771 -179.8774 0.0563 -179.8246 179.9574 0.0766 -179.9209 0.0327 -0.1037 179.8499 179.8684 -0.2517 0.0386 179.9185 -120.2951 119.1683 -0.5246 59.7554 -60.7813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.16679999999997 AuxInfo=1/0/N:12,13,10,7,9,11,8,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:24SOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s1;s6s8;s7s8;s3s4;s11;s1;s7;s9;s10;s4;s12;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.220569 0.000000 6.790520 4.917593 0.000000 5.990965 2.683585 2.303894 0.000000 4.565060 2.368729 2.893241 1.426348 0.000000 4.052796 1.381798 4.301308 2.443177 1.422761 0.000000 3.991464 3.648888 2.804186 2.499239 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5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S 0.74100 1.22741 0.97696 1.00813 1.07642 0.83000 1.79008 1.79644 1.81135 0.21172 0.21104 0.20896 0.60041 0.67887 0.86441 0.27171 0.50189 0.93005 1.13222 0.85955 0.93992 0.89413 1.16562 0.99330 1.32250 0.40014 0.22737 0.53416 1.13242 0.85928 0.96957 0.83802 1.32951 1.07103 1.02012 0.43377 0.19951 0.37730 1.15914 0.83114 0.82194 0.74872 0.95876 0.99655 1.16316 0.11461 0.17064 0.48654 1.17428 0.81408 0.75845 0.29944 0.81301 0.94101 0.85334 -0.07415 -0.08865 0.21373 1.17436 0.81386 0.76866 0.31483 0.95255 0.76488 0.84383 0.02030 -0.00339 0.20259 1.17434 0.81404 0.75254 0.53923 0.94782 0.92642 0.75753 0.04804 0.10371 0.23079 1.17432 0.81397 0.74720 0.62360 0.87328 0.93966 0.81508 -0.02371 0.00360 0.25856 1.17420 0.81408 0.73674 0.52802 0.90662 0.92326 0.85030 -0.02655 0.12029 0.28442 1.17430 0.81408 0.74577 0.53730 0.90960 0.93443 0.80143 -0.02772 0.14279 0.23514 1.17450 0.81416 0.79435 0.21663 0.89258 0.86858 0.74392 0.06543 0.05048 0.15228 1.17415 0.81428 0.72526 0.71780 0.89215 0.93443 0.92978 0.17993 0.24175 0.20864 1.17417 0.81438 0.72334 0.81303 0.90770 0.87804 0.95693 0.22837 0.15929 0.24864 0.50079 0.18568 0.51874 0.24568 0.51521 0.23930 0.48811 0.17383 0.50795 0.25060 0.50794 0.25058 0.50415 0.23479 0.48069 0.15176 0.50995 0.22890 0.50985 0.22858 0.50492 0.22395 1.6628 -5.6125 0.1647 5.8560 -70.5128 -79.8784 -87.5663 -0.2558 1.8883 -0.9712 8.8064 -0.5593 -8.2471 -0.2558 1.8883 -0.9712 -56.5845 -60.9482 -53.0675 -6.2180 -72.9119 -10.5338 -32.5592 -15.5960 -14.0243 -5.2047 -3595.8175 -675.7070 -159.9293 -97.5863 -137.0377 -124.4056 -20.9478 -198.6940 -18.9735 -876.2679 -719.1573 -163.6403 -12.8552 -65.5640 -45.1297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.16679999999997 AuxInfo=1/0/N:12,13,10,7,9,11,8,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:24SOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s1;s6s8;s7s8;s3s4;s11;s1;s7;s9;s10;s4;s12;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.356040 0.000000 7.043013 4.958851 0.000000 6.101601 2.654437 2.346393 0.000000 4.685209 2.393130 2.971253 1.418170 0.000000 4.164260 1.415953 4.369440 2.415938 1.421737 0.000000 4.113226 3.694096 2.931670 2.518724 1.417681 2.435553 0.000000 1.834964 3.756660 5.363059 4.267715 2.852896 2.436013 2.459079 0.000000 2.873956 2.482086 5.391675 3.729844 2.474128 1.407653 2.835788 1.415183 0.000000 2.778160 4.213626 4.294905 3.785943 2.452598 2.799842 1.409940 1.416931 2.445317 0.000000 7.088747 4.029174 1.267348 1.394274 2.528950 3.755763 3.098147 5.292978 4.988175 4.502613 0.000000 8.494497 4.684998 2.458050 2.448632 3.827359 4.824300 4.600012 6.671409 6.172614 5.991908 1.529513 0.000000 1.875017 5.310497 8.217875 6.809569 5.478277 4.500332 5.347873 2.895263 3.101623 4.228496 8.004395 9.257830 0.000000 4.959967 4.555822 2.226368 2.767638 2.164442 3.421950 1.091259 3.452033 3.927004 2.182870 2.817528 4.339123 6.343781 0.000000 3.063659 2.726947 6.417233 4.582806 3.456719 2.166876 3.931709 2.195185 1.096189 3.449683 5.910702 6.979316 2.594878 5.022835 0.000000 2.874529 5.308341 4.732316 4.678048 3.438483 3.894927 2.165984 2.180950 3.439161 1.095106 5.185809 6.710703 4.613174 2.505978 4.360902 0.000000 6.546671 2.148837 3.236798 1.024668 2.059886 2.493664 3.380081 4.729262 3.900559 4.511749 2.081082 2.536618 6.991702 3.765230 4.560745 5.487793 0.000000 8.752662 4.610567 3.186533 2.752019 4.119455 4.938300 5.031451 6.930198 6.307914 6.375324 2.189127 1.105854 9.380116 4.890868 7.030065 7.154909 2.581344 0.000000 8.753907 4.625379 3.179850 2.758369 4.123204 4.947086 5.028722 6.932752 6.314789 6.373527 2.188251 1.105880 9.401694 4.883724 7.038865 7.150847 2.594755 1.789567 0.000000 9.234890 5.751326 2.565058 3.365816 4.656179 5.780260 5.199871 7.442144 7.082399 6.609790 2.149172 1.099362 10.132620 4.724927 7.946714 7.203082 3.604763 1.793349 1.793061 0.000000 5.331369 0.986899 5.931451 3.639827 3.245235 2.002019 4.429720 3.962962 2.560648 4.704992 5.016053 5.628837 4.942330 5.374057 2.383399 5.788374 3.103184 5.497246 5.511934 6.706650 0.000000 2.491637 5.003262 8.248906 6.694245 5.432200 4.347081 5.469121 3.121653 3.027822 4.484427 7.938628 9.118713 1.101753 6.497826 2.358750 4.991749 6.784960 9.284021 9.133170 10.032415 4.552611 0.000000 2.488941 4.988540 8.184947 6.647268 5.386398 4.319373 5.414438 3.089896 3.013254 4.434047 7.882716 9.066760 1.101720 6.436608 2.383075 4.937319 6.747185 9.060912 9.263374 9.973316 4.557371 1.816123 0.000000 2.411967 6.405418 9.197244 7.880323 6.528806 5.594406 6.290541 3.836496 4.191404 5.074350 9.046436 10.328497 1.100909 7.238785 3.683447 5.284204 8.087162 10.459318 10.483816 11.183913 6.004709 1.796156 1.796898 0.000000 1.7652500 0.3177507 0.2702458 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 4913 LenP2D= 16356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.88D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -951.726575134827 -951.705921968810 0.020653166017 -951.933505739249 -0.227583770439 -951.953528638585 -0.020022899336 -952.032688105289 -0.079159466704 -952.035498712760 -0.002810607471 -952.035888872442 -0.000390159682 -952.035977932417 -0.000089059974 -952.035982678847 -0.000004746430 -952.035971091946 0.000011586901 -952.035970895229 0.000000196717 -952.035971236025 -0.000000340796 -952.035971356023 -0.000000119998 -952.035971362355 -0.000000006332 -952.035971362907 -0.000000000552 -952.035971362961 -0.000000000053 -952.035971362968 -0.000000000007 -952.035971362980 -0.000000000012 -952.035971363 18 9.490058587470e+02 -3.942494540149e+03 1.190005943598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.54208044e-01 -2.20814644e+00 6.47975699e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.021954340 0.035810833 0.001705538 -0.007507779 -0.022897627 -0.000655291 -0.000339356 0.072178035 -0.000067486 0.004326939 0.000724238 0.000419324 -0.007144792 -0.008812945 -0.000585232 -0.006273537 0.011433626 -0.000494861 -0.007295471 0.016369754 -0.000682594 -0.001315320 -0.004173555 -0.000123315 -0.005841263 -0.001132807 -0.000531991 -0.006997214 0.006935472 -0.000674652 0.009408108 -0.067264889 0.000869121 -0.018406015 -0.000964930 -0.001630390 0.012205269 -0.018530069 0.001280603 0.003926039 -0.005767614 0.000350123 0.004982338 -0.005515176 0.000445746 0.001874376 0.001496662 0.000158533 -0.000788752 0.001795513 -0.000067779 0.001507028 -0.003865042 0.003891141 0.002149826 -0.003868406 -0.003578732 0.002852299 0.000975725 0.000257424 -0.001419972 -0.000818405 -0.000123182 -0.000470737 -0.003026969 -0.004591584 -0.001343432 -0.002959087 0.004469277 -0.000042922 0.001877661 -0.000039742 0.072178035 0.013972303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -952.047953758660 -952.047964520865 -0.000010762206 -952.047964639741 -0.000000118875 -952.047964649528 -0.000000009787 -952.047964669484 -0.000000019957 -952.047964670245 -0.000000000761 -952.047964670363 -0.000000000118 -952.047964670409 -0.000000000046 -952.047964670 8 9.483227719415e+02 -3.917590020660e+03 1.177905912693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -88.093195 -18.812598 -18.733964 -14.037589 -10.004593 -9.978479 -9.952749 -9.942516 -9.931198 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0.775235 0.796463 0.818368 0.835975 0.866290 0.894134 0.902959 0.920762 0.935179 0.973410 1.001423 1.017909 1.051776 1.054324 1.057591 1.070895 1.079308 1.105156 1.139563 1.168158 1.222838 1.243919 1.258026 1.335372 1.415815 1.461008 1.669197 1.719324 5.121764 5.141021 5.233804 7.440243 22.269336 22.415958 22.527928 22.555334 22.601304 22.613211 22.650457 22.702311 22.777042 31.498186 41.501705 41.546635 191.694289 121.096158 29.117217 29.117603 22.044596 15.958906 15.955476 15.955638 15.956037 15.956608 15.953889 15.955025 15.954584 15.955000 18.392772 17.452347 17.460848 17.473627 2.561031 2.461575 2.145111 1.615809 1.814371 1.610672 1.717818 1.573451 1.650117 1.673226 1.922074 1.546470 1.619311 1.600514 1.450016 1.513241 1.458558 1.091017 0.982559 1.281245 1.234739 1.231045 1.451228 1.800489 1.979840 1.485316 1.857636 1.588082 1.427885 1.938027 1.704012 1.571683 1.663445 2.386419 1.797025 1.813580 1.588063 1.877969 1.937267 1.534115 2.262192 1.422192 1.301166 1.245914 1.892300 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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 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 -88.09319 -18.81260 -18.73396 -14.03759 -10.00459 -9.97848 -9.95275 -9.94252 -9.93120 -9.91972 -9.90558 -9.90405 -9.90213 -7.69422 -5.71779 -5.71242 -5.70311 -0.98805 -0.94662 -0.85924 -0.78628 -0.73206 -0.69160 -0.68269 -0.65728 -0.61137 -0.57894 -0.55420 -0.51761 -0.49970 -0.48621 -0.43470 -0.41991 -0.41047 -0.40607 -0.39505 -0.38986 -0.38298 -0.37577 -0.35884 -0.34984 -0.34384 -0.33013 -0.32923 -0.31924 -0.30781 -0.28721 -0.27486 -0.22383 -0.21439 -0.20053 -0.17295 -0.04804 -0.03462 -0.00342 -0.00073 0.01323 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S 0.74105 1.22734 0.97795 1.00773 1.08096 0.85669 1.78915 1.79448 1.81153 0.21223 0.21164 0.20925 0.58251 0.64826 0.86232 0.32526 0.50343 0.95049 1.13226 0.85952 0.94083 0.90289 1.15796 0.98127 1.32565 0.40493 0.23796 0.54168 1.13252 0.85921 0.97274 0.86248 1.32613 1.03302 1.01910 0.44982 0.21927 0.39110 1.15912 0.83114 0.82352 0.73916 0.96473 1.00415 1.15841 0.09490 0.17556 0.47776 1.17430 0.81410 0.75960 0.30660 0.81415 0.93931 0.84742 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-0.265377 -0.428448 0.320090 0.120183 -0.315054 -0.198817 -0.279958 -0.242172 0.206231 -0.797414 -0.869666 0.313515 0.229089 0.241654 0.348381 0.236108 0.236782 0.264994 0.368747 0.259892 0.262332 0.266120 0.00000 8.18155902e-01 -2.29917641e+00 8.60083961e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0795 -5.8439 0.2186 6.2067 -73.8566 -79.9121 -87.9892 0.9603 1.9798 -0.8565 6.7294 0.6739 -7.4032 0.9603 1.9798 -0.8565 -50.4741 -66.4941 -51.3474 -4.5704 -82.3856 -8.7198 -33.4661 -18.5773 -13.7877 -5.1009 -3777.1547 -698.2669 -158.5249 -103.7778 -132.2942 -127.1429 -20.5530 -197.6904 -20.6887 -910.9135 -743.3413 -168.3299 -13.3905 -66.2036 -49.9317 0 -952.0479647 7.641E-9 2.303E-5 5.003117,0.5009984,-5.5041153,0.7139897,1.4719075,-0.6367928 C01 [X(C9H11N1O2S1)] 0.8181559 -2.2991764 0.0860084 @ 0.000058360 -0.000042345 -0.000000218 -0.000027190 -0.000012506 0.000004671 -0.000007278 0.000018188 -0.000024675 0.000029785 0.000022987 0.000019021 -0.000034459 -0.000021941 -0.000009139 0.000055438 0.000047804 0.000008640 0.000016736 -0.000007097 -0.000002821 -0.000092485 0.000009157 -0.000012916 -0.000002017 -0.000003199 0.000002748 0.000022469 -0.000025390 -0.000006319 0.000018981 -0.000034729 0.000014618 -0.000053969 -0.000019012 0.000008806 -0.000034257 0.000054814 -0.000007256 0.000001943 0.000005975 -0.000009464 -0.000009274 0.000002245 0.000003714 -0.000001601 -0.000000499 -0.000013997 -0.000009556 0.000000360 0.000006765 0.000017382 0.000006842 -0.000003330 0.000009611 0.000015960 0.000004130 0.000015878 -0.000000911 0.000007665 0.000014880 -0.000011455 0.000013371 0.000005206 -0.000000876 0.000007186 0.000005889 0.000003715 -0.000006688 -0.000000472 -0.000008087 -0.000004513 186.16679999999997 AuxInfo=1/0/N:12,13,10,7,9,11,8,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:24SOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s1;s6s8;s7s8;s3s4;s11;s1;s7;s9;s10;s4;s12;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000194863 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.16679999999997 0 1 AuxInfo=1/0/N:12,13,10,7,9,11,8,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:24SOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s1;s6s8;s7s8;s3s4;s11;s1;s7;s9;s10;s4;s12;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20441.inp" -scrdir="/scratch/" chk=000194863-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 000194863 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000071 0.000030 0.078979 0.024677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.607441e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 839.3133860933 160 368 160 52 52 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.16679999999997 AuxInfo=1/0/N:12,13,10,7,9,11,8,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:24SOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s1;s6s8;s7s8;s3s4;s11;s1;s7;s9;s10;s4;s12;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.356040 0.000000 7.043013 4.958852 0.000000 6.101602 2.654438 2.346393 0.000000 4.685209 2.393130 2.971253 1.418171 0.000000 4.164260 1.415953 4.369440 2.415939 1.421737 0.000000 4.113226 3.694097 2.931670 2.518725 1.417681 2.435554 0.000000 1.834964 3.756659 5.363059 4.267715 2.852895 2.436013 2.459079 0.000000 2.873955 2.482086 5.391675 3.729845 2.474128 1.407654 2.835788 1.415182 0.000000 2.778159 4.213625 4.294905 3.785943 2.452597 2.799843 1.409940 1.416931 2.445316 0.000000 7.088747 4.029174 1.267348 1.394273 2.528951 3.755764 3.098148 5.292978 4.988175 4.502614 0.000000 8.494497 4.684999 2.458050 2.448631 3.827359 4.824300 4.600012 6.671409 6.172614 5.991907 1.529512 0.000000 1.875016 5.310497 8.217875 6.809569 5.478277 4.500333 5.347872 2.895263 3.101623 4.228496 8.004395 9.257830 0.000000 4.959967 4.555822 2.226368 2.767639 2.164442 3.421951 1.091259 3.452033 3.927004 2.182870 2.817529 4.339123 6.343781 0.000000 3.063659 2.726946 6.417233 4.582806 3.456718 2.166875 3.931709 2.195185 1.096189 3.449683 5.910702 6.979315 2.594879 5.022835 0.000000 2.874529 5.308341 4.732316 4.678048 3.438483 3.894927 2.165983 2.180950 3.439160 1.095107 5.185810 6.710702 4.613174 2.505977 4.360902 0.000000 6.546671 2.148837 3.236799 1.024668 2.059886 2.493663 3.380081 4.729262 3.900559 4.511749 2.081082 2.536618 6.991702 3.765230 4.560744 5.487793 0.000000 8.752662 4.610568 3.186533 2.752019 4.119456 4.938300 5.031452 6.930198 6.307914 6.375324 2.189127 1.105854 9.380116 4.890869 7.030065 7.154910 2.581345 0.000000 8.753906 4.625379 3.179850 2.758368 4.123204 4.947086 5.028723 6.932752 6.314789 6.373527 2.188250 1.105881 9.401694 4.883725 7.038864 7.150847 2.594755 1.789567 0.000000 9.234889 5.751326 2.565058 3.365815 4.656179 5.780259 5.199871 7.442144 7.082399 6.609790 2.149171 1.099362 10.132620 4.724927 7.946713 7.203081 3.604763 1.793349 1.793061 0.000000 5.331369 0.986899 5.931451 3.639827 3.245235 2.002019 4.429721 3.962962 2.560649 4.704993 5.016053 5.628837 4.942330 5.374057 2.383399 5.788374 3.103184 5.497246 5.511934 6.706650 0.000000 2.491637 5.003261 8.248906 6.694245 5.432200 4.347081 5.469120 3.121652 3.027822 4.484427 7.938628 9.118713 1.101754 6.497826 2.358750 4.991749 6.784959 9.284021 9.133169 10.032415 4.552611 0.000000 2.488940 4.988539 8.184946 6.647268 5.386397 4.319372 5.414438 3.089896 3.013254 4.434046 7.882716 9.066759 1.101720 6.436607 2.383075 4.937319 6.747185 9.060911 9.263374 9.973316 4.557371 1.816123 0.000000 2.411967 6.405417 9.197244 7.880323 6.528805 5.594406 6.290540 3.836496 4.191404 5.074349 9.046436 10.328496 1.100909 7.238785 3.683447 5.284204 8.087161 10.459319 10.483816 11.183913 6.004709 1.796157 1.796899 0.000000 C9H11NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.16679999999997 AuxInfo=1/0/N:12,13,10,7,9,11,8,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:24SOO1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s2s5;s5;s1;s6s8;s7s8;s3s4;s11;s1;s7;s9;s10;s4;s12;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7652501 0.3177507 0.2702458 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= 5460 NPrTT= 27333 LenC2= 4913 LenP2D= 16356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.88D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -951.744013426859 -951.669473292348 0.074540134511 -951.932581057778 -0.263107765430 -951.962289783168 -0.029708725390 -952.042206200296 -0.079916417128 -952.047364445212 -0.005158244916 -952.047798000669 -0.000433555457 -952.047927408310 -0.000129407641 -952.047932669185 -0.000005260875 -952.047941770479 -0.000009101294 -952.047941376991 0.000000393488 -952.047941934735 -0.000000557744 -952.047942022645 -0.000000087910 -952.047942037284 -0.000000014639 -952.047942038655 -0.000000001371 -952.047942038724 -0.000000000069 -952.047942038745 -0.000000000021 -952.047942038739 0.000000000006 -952.047942039 18 9.483228718964e+02 -3.917590189927e+03 1.177905989899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047443. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.49D-15 1.33D-09 XBig12= 4.84D+02 1.76D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.49D-15 1.33D-09 XBig12= 1.05D+02 2.36D+00. 72 vectors produced by pass 2 Test12= 7.49D-15 1.33D-09 XBig12= 6.17D-01 1.01D-01. 72 vectors produced by pass 3 Test12= 7.49D-15 1.33D-09 XBig12= 2.34D-04 1.57D-03. 53 vectors produced by pass 4 Test12= 7.49D-15 1.33D-09 XBig12= 3.75D-08 3.36D-05. 12 vectors produced by pass 5 Test12= 7.49D-15 1.33D-09 XBig12= 4.46D-12 2.79D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.33D-09 XBig12= 1.02D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.606 -3.020 132.290 -0.015 0.147 60.343 371.700 -6.324 292.805 0.555 0.242 89.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT896.300S Thu Nov 2 09:48:19 2017 -88.09319 -18.81260 -18.73397 -14.03758 -10.00459 -9.97848 -9.95275 -9.94251 -9.93119 -9.91972 -9.90558 -9.90406 -9.90213 -7.69421 -5.71778 -5.71241 -5.70310 -0.98805 -0.94662 -0.85924 -0.78627 -0.73206 -0.69160 -0.68269 -0.65728 -0.61137 -0.57894 -0.55420 -0.51761 -0.49970 -0.48621 -0.43470 -0.41991 -0.41047 -0.40607 -0.39505 -0.38986 -0.38298 -0.37577 -0.35884 -0.34984 -0.34384 -0.33013 -0.32923 -0.31924 -0.30781 -0.28721 -0.27486 -0.22383 -0.21439 -0.20054 -0.17296 -0.04804 -0.03462 -0.00342 -0.00073 0.01323 0.02242 0.07002 0.08429 0.10510 0.10727 0.11584 0.13942 0.14141 0.14865 0.15216 0.16056 0.17370 0.18142 0.18541 0.19580 0.21046 0.22164 0.23725 0.24106 0.25293 0.25761 0.26313 0.27062 0.27975 0.30003 0.30688 0.30892 0.32901 0.33480 0.34740 0.35810 0.36857 0.37598 0.38012 0.39403 0.39995 0.40408 0.40510 0.42303 0.43756 0.44208 0.47318 0.50430 0.50482 0.51015 0.52671 0.55450 0.56744 0.59634 0.60535 0.62165 0.62927 0.63194 0.67950 0.69822 0.70465 0.72995 0.77301 0.77521 0.79646 0.81837 0.83597 0.86629 0.89417 0.90299 0.92076 0.93518 0.97341 1.00141 1.01790 1.05178 1.05434 1.05760 1.07091 1.07931 1.10516 1.13950 1.16816 1.22283 1.24391 1.25801 1.33538 1.41584 1.46101 1.66921 1.71932 5.12178 5.14105 5.23382 7.44025 22.26934 22.41596 22.52792 22.55533 22.60131 22.61322 22.65046 22.70231 22.77704 31.49819 41.50170 41.54663 191.69429 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O N C C C C C C C C C H H H H H H H H H H H 0.207668 -0.484951 -0.265354 -0.428371 0.320036 0.120290 -0.315055 -0.198863 -0.279843 -0.242245 0.206179 -0.797420 -0.869623 0.313501 0.229082 0.241649 0.348364 0.236111 0.236788 0.265001 0.368744 0.259875 0.262324 0.266115 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N C C C C C C C C C 0.207668 -0.116207 -0.265354 -0.080007 0.320036 0.120290 -0.001554 -0.198863 -0.050761 -0.000596 0.206179 -0.059520 -0.081309 0.00000 -6.86036729e-01 2.34358812e+00 1.10130988e-02 2.22605775e+02 -3.02026725e+00 1.32289989e+02 -1.51253612e-02 1.46577605e-01 6.03426223e+01 -73.5781 -5.3716 -0.8937 -0.0030 -0.0018 -0.0013 13.1979 26.6389 61.9130 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -73.5306 26.4498 61.9113 76.2091 117.4044 151.7764 175.2591 202.5406 239.7006 249.4305 285.0458 298.7890 326.0494 352.8441 396.8195 443.6262 470.7472 538.2923 571.4886 592.2128 592.9189 661.7361 681.4227 707.7824 728.6553 804.4683 806.0327 832.5208 863.8470 934.1468 964.4553 975.7770 987.1514 989.9168 1030.6600 1065.8970 1096.3476 1151.5949 1211.3169 1230.8463 1268.0897 1315.1798 1345.1035 1373.0368 1376.1312 1416.5077 1448.2230 1454.6325 1463.7291 1467.8746 1494.5002 1505.9570 1595.4795 1621.3239 1626.7011 2987.4137 3002.7172 3072.3472 3117.2602 3131.0856 3134.9919 3135.8312 3146.7562 3194.3252 3507.5614 3615.3510 1.0508 3.3599 4.7700 5.8263 4.8747 4.0394 3.8393 2.3718 1.4428 5.5004 6.1904 1.1496 4.9043 4.5600 5.2782 3.1234 4.1644 8.4919 3.7766 3.6013 4.4139 6.4130 7.3696 1.5038 2.1193 1.5480 4.4824 1.3716 6.5463 6.5914 1.1812 1.3009 1.5070 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