Gaussian 09 GINC-KIMIK2023 CBGUSER 000294861 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 116.1399 0 1 AuxInfo=1/0/N:7,8,4,6,2,5,3,1/rA:24SCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s5;s4;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21757.inp" -scrdir="/scratch/" chk=000294861.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 000294861 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 5 3 4 9 10 11 12 7 13 14 6 15 16 8 17 18 19 20 21 22 23 24 1.8254 1.8252 1.5234 1.5376 1.1098 1.1098 1.1045 1.1045 1.5266 1.1076 1.1076 1.5247 1.1043 1.1043 1.5286 1.1103 1.1103 1.0958 1.0962 1.0962 1.0959 1.0963 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 3 3 3 4 4 9 1 1 1 2 2 11 2 2 2 7 7 13 1 1 1 6 6 15 5 5 5 8 8 17 4 4 4 19 19 20 6 6 6 22 22 23 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 4 9 10 9 10 10 2 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 8 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 102.1488 110.9647 110.534 110.5362 109.5262 109.5265 105.6113 106.3015 110.0209 110.0256 111.5209 111.5218 107.4697 111.4924 109.9067 109.9067 109.7108 109.7113 105.9626 106.3834 110.1294 110.1282 111.4098 111.41 107.4065 111.0988 110.4171 110.4172 109.4939 109.4937 105.778 111.1896 111.6534 111.6543 107.3988 107.3972 107.3121 111.73 110.9558 111.7299 107.3286 107.5353 107.3287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 3 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 2 2 2 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 2 11 12 6 15 16 1 11 12 1 11 12 1 11 12 7 13 14 7 13 14 7 13 14 19 20 21 19 20 21 19 20 21 8 17 18 8 17 18 8 17 18 22 23 24 22 23 24 22 23 24 -179.9621 59.1505 -59.071 179.9933 59.1295 -59.1434 179.986 -60.0962 60.062 -58.2965 61.6213 -178.2205 58.2665 178.1843 -61.6575 179.9926 -58.1301 58.1147 57.6874 179.5646 -64.1905 -57.6991 64.1781 -179.577 -179.9714 60.0974 -60.0417 58.0381 -61.8931 177.9678 -57.9806 -177.9118 61.949 179.9996 -58.3128 58.3121 -59.9627 61.7249 178.3498 59.9632 -178.3492 -61.7243 60.2635 179.9982 -60.267 -61.9615 57.7732 177.508 -177.5115 -57.7767 61.958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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= 3570 NPrTT= 16868 LenC2= 3289 LenP2D= 10817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.31D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00269 0.00388 0.00414 0.00439 0.00456 0.03527 0.03576 0.03660 0.04779 0.04824 0.04865 0.04994 0.05004 0.05012 0.05509 0.05522 0.05543 0.05573 0.05662 0.08220 0.08270 0.08300 0.10190 0.11170 0.12101 0.12147 0.12178 0.13635 0.13636 0.15770 0.16000 0.16000 0.16000 0.16007 0.16155 0.16658 0.21900 0.21915 0.22030 0.22151 0.23565 0.24224 0.27724 0.29059 0.29693 0.29970 0.30085 0.31914 0.32564 0.32582 0.32625 0.32725 0.32854 0.32894 0.33194 0.33204 0.33212 0.33604 0.34101 0.34113 0.34118 0.34137 0.34239 0.35058 RFO step: Lambda=-2.51891974D-06. 1 2 3 0.00231213 0.00000382 0.00000000 0.00000217 0.00000157 0.00000157 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 3.58233 3.58223 2.90914 2.92532 2.09419 2.09426 2.08937 2.08937 2.91885 2.09579 2.09581 2.91086 2.08944 2.08942 2.92128 2.09218 2.09210 2.08924 2.09067 2.09067 2.09062 2.08868 2.09066 1.72375 1.95832 1.90984 1.90973 1.91027 1.90996 1.86329 1.91772 1.88568 1.88563 1.93608 1.93584 1.90146 1.96254 1.90815 1.90837 1.91178 1.91177 1.85831 1.91771 1.88724 1.88737 1.93425 1.93464 1.90136 1.95014 1.90676 1.90703 1.91659 1.91701 1.86427 1.94389 1.93665 1.93660 1.88251 1.88252 1.87910 1.93958 1.93518 1.94000 1.88233 1.88200 1.88233 3.14007 1.02563 -1.02901 -3.14104 1.02899 -1.02732 3.13796 -1.06134 1.05430 -1.02134 1.06254 -3.10500 1.01455 3.09843 -1.06911 3.14080 -1.01497 1.01322 1.01717 -3.13860 -1.11041 -1.01911 1.10831 3.13649 -3.14151 1.04423 -1.04408 1.01631 -1.08113 3.11375 -1.01586 -3.11331 1.08157 -3.13731 -1.01298 1.02082 -1.05265 1.07168 3.10548 1.06081 -3.09804 -1.06424 1.04778 3.14114 -1.04840 -1.07088 1.02248 3.11613 -3.11612 -1.02275 1.07089 0.00037 0.00033 -0.00050 0.00003 0.00001 0.00001 -0.00007 -0.00008 -0.00011 -0.00001 -0.00001 -0.00056 -0.00007 -0.00007 0.00001 0.00003 0.00002 -0.00010 -0.00009 -0.00010 -0.00009 -0.00009 -0.00009 -0.00001 0.00017 -0.00003 -0.00002 -0.00006 -0.00007 0.00000 0.00022 -0.00009 -0.00009 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00022 -0.00010 -0.00011 0.00000 0.00000 -0.00002 0.00015 -0.00001 -0.00002 -0.00006 -0.00006 -0.00001 0.00003 0.00005 0.00005 -0.00005 -0.00005 -0.00004 0.00003 0.00008 0.00003 -0.00007 -0.00003 -0.00007 0.00000 -0.00005 0.00006 0.00000 -0.00007 0.00007 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00002 -0.00004 -0.00003 -0.00006 0.00004 0.00006 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 0.00005 0.00004 0.00004 0.00084 0.00087 -0.00013 0.00001 -0.00005 -0.00005 -0.00013 -0.00012 0.00007 -0.00004 -0.00005 -0.00012 -0.00013 -0.00013 0.00008 -0.00005 -0.00005 -0.00009 -0.00011 -0.00011 -0.00011 -0.00008 -0.00011 -0.00145 -0.00020 0.00000 -0.00001 0.00004 0.00004 0.00015 0.00013 -0.00084 -0.00084 0.00046 0.00046 0.00057 -0.00003 0.00004 0.00004 -0.00006 -0.00006 0.00009 0.00018 -0.00085 -0.00084 0.00043 0.00044 0.00060 -0.00020 0.00001 0.00001 -0.00002 0.00000 0.00022 -0.00002 -0.00007 -0.00007 0.00007 0.00007 0.00003 -0.00010 0.00006 -0.00009 0.00006 0.00001 0.00006 -0.00012 -0.00024 0.00000 0.00003 -0.00007 0.00015 -0.00009 -0.00076 0.00058 -0.00018 -0.00085 0.00049 0.00000 -0.00067 0.00067 -0.00003 -0.00011 0.00004 0.00007 0.00000 0.00015 -0.00015 -0.00022 -0.00008 -0.00003 -0.00006 0.00000 -0.00001 -0.00004 0.00002 -0.00004 -0.00007 -0.00001 0.00015 0.00000 0.00028 -0.00052 -0.00067 -0.00039 0.00081 0.00066 0.00094 -0.00006 0.00000 0.00006 0.00008 0.00013 0.00019 -0.00017 -0.00012 -0.00006 0.00149 0.00133 -0.00175 0.00005 0.00007 0.00007 -0.00014 -0.00016 -0.00041 0.00001 0.00001 -0.00192 -0.00012 -0.00011 -0.00006 0.00011 0.00010 -0.00022 -0.00016 -0.00017 -0.00013 -0.00022 -0.00014 0.00001 0.00095 0.00015 0.00022 -0.00031 -0.00035 -0.00075 0.00096 -0.00014 -0.00007 -0.00014 -0.00005 -0.00057 0.00013 0.00000 -0.00003 0.00015 0.00013 -0.00041 0.00093 -0.00023 -0.00033 0.00011 0.00009 -0.00059 0.00086 0.00030 0.00024 -0.00031 -0.00029 -0.00088 0.00000 0.00040 0.00040 -0.00037 -0.00037 -0.00011 0.00028 0.00026 0.00028 -0.00042 -0.00002 -0.00043 -0.00038 -0.00069 0.00009 -0.00030 -0.00085 0.00016 -0.00020 0.00015 -0.00069 0.00014 0.00049 -0.00035 -0.00054 -0.00019 -0.00104 -0.00029 -0.00001 -0.00053 -0.00090 -0.00062 -0.00113 0.00038 0.00066 0.00015 -0.00022 -0.00003 -0.00042 -0.00041 -0.00022 -0.00061 -0.00008 0.00012 -0.00027 0.00030 0.00068 -0.00007 0.00067 0.00106 0.00030 0.00005 0.00044 -0.00032 0.00039 0.00022 0.00004 -0.00036 -0.00052 -0.00071 0.00107 0.00090 0.00072 0.00234 0.00220 -0.00188 0.00006 0.00002 0.00002 -0.00027 -0.00028 -0.00034 -0.00003 -0.00003 -0.00204 -0.00025 -0.00024 0.00002 0.00006 0.00006 -0.00031 -0.00027 -0.00027 -0.00025 -0.00030 -0.00025 -0.00144 0.00075 0.00015 0.00022 -0.00028 -0.00031 -0.00060 0.00109 -0.00098 -0.00091 0.00032 0.00041 0.00000 0.00010 0.00003 0.00001 0.00009 0.00007 -0.00033 0.00110 -0.00108 -0.00117 0.00054 0.00052 0.00000 0.00066 0.00031 0.00025 -0.00033 -0.00029 -0.00066 -0.00002 0.00033 0.00033 -0.00029 -0.00030 -0.00008 0.00018 0.00032 0.00019 -0.00035 -0.00001 -0.00037 -0.00049 -0.00093 0.00009 -0.00027 -0.00092 0.00030 -0.00029 -0.00061 -0.00012 -0.00004 -0.00036 0.00014 -0.00055 -0.00086 -0.00037 -0.00033 -0.00012 -0.00049 -0.00082 -0.00062 -0.00099 0.00023 0.00044 0.00007 -0.00025 -0.00008 -0.00041 -0.00042 -0.00026 -0.00059 -0.00012 0.00005 -0.00028 0.00045 0.00068 0.00021 0.00015 0.00039 -0.00009 0.00086 0.00110 0.00062 0.00034 0.00022 0.00010 -0.00028 -0.00039 -0.00052 0.00090 0.00078 0.00066 3.58467 3.58443 2.90726 2.92537 2.09421 2.09428 2.08910 2.08909 2.91851 2.09576 2.09578 2.90882 2.08918 2.08918 2.92130 2.09224 2.09215 2.08893 2.09040 2.09039 2.09038 2.08838 2.09041 1.72231 1.95907 1.90998 1.90995 1.91000 1.90965 1.86269 1.91880 1.88470 1.88472 1.93640 1.93625 1.90146 1.96264 1.90818 1.90838 1.91187 1.91184 1.85798 1.91881 1.88616 1.88620 1.93479 1.93517 1.90136 1.95080 1.90708 1.90729 1.91626 1.91672 1.86361 1.94386 1.93698 1.93693 1.88222 1.88223 1.87901 1.93976 1.93549 1.94020 1.88198 1.88199 1.88196 3.13957 1.02470 -1.02892 -3.14131 1.02807 -1.02702 3.13767 -1.06195 1.05418 -1.02138 1.06218 -3.10486 1.01401 3.09757 -1.06948 3.14047 -1.01509 1.01273 1.01634 -3.13921 -1.11140 -1.01888 1.10875 3.13656 3.14143 1.04415 -1.04449 1.01589 -1.08139 3.11316 -1.01598 -3.11326 1.08129 -3.13686 -1.01229 1.02103 -1.05250 1.07207 3.10539 1.06168 -3.09694 -1.06362 1.04811 3.14136 -1.04830 -1.07116 1.02209 3.11561 -3.11522 -1.02197 1.07155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000558 0.000100 0.008659 0.002312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.886048e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 5 3 4 9 10 11 12 7 13 14 6 15 16 8 17 18 19 20 21 22 23 24 1.8957 1.8956 1.5395 1.548 1.1082 1.1082 1.1056 1.1056 1.5446 1.109 1.1091 1.5404 1.1057 1.1057 1.5459 1.1071 1.1071 1.1056 1.1063 1.1063 1.1063 1.1053 1.1063 -DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 3 3 3 4 4 9 1 1 1 2 2 11 2 2 2 7 7 13 1 1 1 6 6 15 5 5 5 8 8 17 4 4 4 19 19 20 6 6 6 22 22 23 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 4 9 10 9 10 10 2 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 8 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 98.7636 112.2034 109.4255 109.4195 109.4506 109.4326 106.7585 109.8771 108.0417 108.0387 110.9294 110.9156 108.9456 112.445 109.3287 109.3416 109.5366 109.5366 106.4734 109.8768 108.1311 108.1382 110.8243 110.8469 108.94 111.7347 109.2494 109.265 109.8126 109.8366 106.8148 111.3765 110.9617 110.9593 107.8599 107.8606 107.6644 111.1299 110.8775 111.1539 107.8496 107.8307 107.8496 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 5 5 5 3 3 3 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 2 2 2 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 5 5 5 17 17 17 18 18 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 3 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 2 11 12 6 15 16 1 11 12 1 11 12 1 11 12 7 13 14 7 13 14 7 13 14 19 20 21 19 20 21 19 20 21 8 17 18 8 17 18 8 17 18 22 23 24 22 23 24 22 23 179.9126 58.7644 -58.958 -179.9682 58.9568 -58.8612 179.792 -60.8106 60.4069 -58.5186 60.8788 -177.9036 58.1296 177.527 -61.2555 179.9543 -58.1533 58.053 58.2793 -179.8283 -63.6221 -58.3908 63.5016 179.7078 180.0047 59.8298 -59.8211 58.2305 -61.9444 178.4047 -58.2047 -178.3796 61.9695 -179.7547 -58.0393 58.4888 -60.3127 61.4028 177.9308 60.7802 -177.5044 -60.9763 60.0331 179.9741 -60.0689 -61.357 58.584 178.541 -178.5404 -58.5994 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 0 116.1399 AuxInfo=1/0/N:7,8,4,6,2,5,3,1/rA:24SCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s5;s4;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.685891 0.000000 1.825376 1.523446 0.000000 4.104749 1.537562 2.522135 0.000000 1.825166 4.182584 2.839985 5.362118 0.000000 2.688068 5.345010 4.184615 6.672021 1.524674 0.000000 5.211919 2.532691 3.881077 1.526592 6.679928 7.877695 0.000000 4.098916 6.664881 5.357735 7.879862 2.517757 1.528579 9.181583 0.000000 2.849001 1.109762 2.176810 2.176306 4.467714 5.467436 2.759227 6.849793 0.000000 2.848749 1.109758 2.176835 2.176308 4.467115 5.466752 2.759324 6.849004 1.768046 0.000000 2.435627 2.185225 1.104462 2.791121 3.009542 4.419640 4.208824 5.431949 2.548178 3.105297 0.000000 2.435684 2.185227 1.104451 2.790855 3.008879 4.419116 4.208727 5.431201 3.105284 2.548450 1.781020 0.000000 4.429090 2.179593 2.755784 1.107612 5.476762 6.849813 2.167454 7.959515 3.095333 2.540414 3.119286 2.564661 0.000000 4.429191 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74101 1.22740 0.97694 1.00914 1.06573 0.86368 1.78861 1.79580 1.81276 0.21229 0.21166 0.20904 0.57654 0.66327 0.87927 0.28280 0.53374 0.95251 1.17428 0.81425 0.72370 0.60883 0.85144 0.88338 0.92843 0.02746 0.13436 0.17467 1.17428 0.81419 0.71816 0.76614 0.84374 0.88076 0.94433 0.08088 0.14269 0.32067 1.17429 0.81428 0.72550 0.59811 0.85799 0.88257 0.91874 0.04735 0.13799 0.18863 1.17429 0.81422 0.72020 0.74937 0.83910 0.88417 0.94429 0.07665 0.13734 0.30495 1.17427 0.81430 0.72314 0.60381 0.84773 0.88559 0.93070 0.03971 0.13824 0.18069 1.17423 0.81435 0.72653 0.67376 0.88943 0.90656 0.92343 0.16343 0.19822 0.23017 1.17423 0.81435 0.72664 0.67281 0.88774 0.90718 0.92366 0.16287 0.19662 0.22094 0.51096 0.27818 0.51096 0.27818 0.51169 0.24004 0.51169 0.24006 0.51452 0.29132 0.51452 0.29133 0.51155 0.24389 0.51155 0.24390 0.51095 0.27189 0.51095 0.27189 0.51534 0.26542 0.51457 0.27139 0.51457 0.27140 0.51462 0.27362 0.51460 0.26203 0.51462 0.27362 0.0079 -1.5605 -0.0433 1.5611 -55.4078 -60.7212 -60.1766 0.4988 0.0166 -0.0284 3.3607 -1.9527 -1.4081 0.4988 0.0166 -0.0284 0.4258 -4.1464 -1.8901 3.8547 1.3613 -0.4741 4.3308 -3.0944 -0.4917 -0.0071 -3229.0021 -218.7355 -112.5263 -42.2000 -2.3678 -8.5669 -2.0465 -0.8184 -1.0376 -570.2655 -551.3193 -49.0724 -0.5466 -0.7462 2.5920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.1399 AuxInfo=1/0/N:7,8,4,6,2,5,3,1/rA:24SCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s5;s4;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.819223 0.000000 1.895687 1.539451 0.000000 4.243782 1.548011 2.562687 0.000000 1.895636 4.285264 2.877860 5.436367 0.000000 2.819880 5.558263 4.286134 6.840899 1.540362 0.000000 5.384343 2.570580 3.941384 1.544590 6.802710 8.123297 0.000000 4.238243 6.832511 5.427913 7.978670 2.554604 1.545873 9.357310 0.000000 2.973218 1.108198 2.175497 2.183333 4.584798 5.717707 2.800903 7.062856 0.000000 2.969513 1.108235 2.175448 2.183128 4.583951 5.716001 2.801519 7.060710 1.778913 0.000000 2.472722 2.192804 1.105645 2.832713 2.992978 4.444859 4.266482 5.421959 2.532176 3.101422 0.000000 2.472683 2.192632 1.105649 2.829295 2.994835 4.446619 4.264594 5.422217 3.101418 2.534350 1.799639 0.000000 4.548978 2.182384 2.790488 1.109044 5.518903 6.968037 2.182072 8.000006 3.097010 2.535195 3.162257 2.602689 0.000000 4.551270 2.182559 2.789900 1.109055 5.518950 6.968977 2.182079 8.001193 2.536456 3.097004 2.605897 3.156028 1.776952 0.000000 2.473958 4.447554 2.996233 5.433300 1.105682 2.192304 6.852886 2.817720 4.986725 4.654690 3.237301 2.693227 5.290975 5.584160 0.000000 2.474051 4.446043 2.995399 5.433349 1.105672 2.192584 6.852014 2.821800 4.652376 4.984580 2.690432 3.238691 5.585987 5.291129 1.799625 0.000000 2.966436 5.712171 4.580725 7.064232 2.173230 1.107135 8.259709 2.185330 5.928379 5.653532 4.979614 4.649576 7.137392 7.356488 2.531655 3.098853 0.000000 2.970852 5.714706 4.582730 7.067178 2.173399 1.107091 8.262629 2.185606 5.657908 5.929056 4.648625 4.983015 7.358369 7.141644 3.098873 2.529420 1.777789 0.000000 6.348120 3.535162 4.759343 2.202939 7.636346 9.021119 1.105580 10.181134 3.817444 3.817835 4.959410 4.956462 2.528723 2.528565 7.612157 7.612024 9.198619 9.201714 0.000000 5.504844 2.834894 4.265043 2.198269 7.032628 8.272088 1.106335 9.563863 3.162147 2.612845 4.827534 4.481326 2.546745 3.108126 7.025013 7.248693 8.260228 8.453008 1.787886 0.000000 5.506476 2.834786 4.264479 2.198236 7.032461 8.272642 1.106333 9.564656 2.612079 3.163223 4.480844 4.825390 3.108097 2.546875 7.249384 7.022617 8.450984 8.263771 1.787892 1.786269 0.000000 4.578255 6.999592 5.551805 8.042750 2.821849 2.201511 9.462263 1.106310 7.392078 7.171606 5.616705 5.322205 7.910600 8.109960 2.633672 3.191380 2.549792 3.111600 10.231954 9.627437 9.792582 0.000000 5.017216 7.728188 6.387141 8.949308 3.517121 2.197538 10.281862 1.105281 7.892422 7.889868 6.423469 6.423822 9.003389 9.005036 3.829959 3.833266 2.527717 2.528162 11.145708 10.443753 10.444954 1.787507 0.000000 4.581813 7.002400 5.554142 8.046055 2.822507 2.201829 9.465567 1.106328 7.176463 7.392739 5.324357 5.618118 8.112346 7.915122 3.186087 2.638926 3.111646 2.550506 10.235476 9.795049 9.631299 1.788140 1.787522 0.000000 7.7380384 0.4386933 0.4229831 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= 117 117 117 117 117 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 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= 3570 NPrTT= 16868 LenC2= 3273 LenP2D= 10683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.35D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 116 116 116 116 117 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -673.658774037178 -673.733545759681 -0.074771722503 -673.917121175912 -0.183575416231 -673.917165416391 -0.000044240479 -673.919580143778 -0.002414727387 -673.919695014681 -0.000114870903 -673.919698728905 -0.000003714224 -673.919813285329 -0.000114556424 -673.919813376716 -0.000000091386 -673.919813370792 0.000000005923 -673.919813400452 -0.000000029660 -673.919813400926 -0.000000000474 -673.919813400957 -0.000000000031 -673.919813400957 0.000000000000 -673.919813401 14 6.716154379944e+02 -2.471952145197e+03 6.831121043258e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27397221. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.09650625e-03 -6.13941625e-01 -1.70360574e-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 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000316904 0.023787290 0.000695759 0.008766424 -0.001631185 -0.000053137 0.005595568 -0.009194491 -0.000279007 0.000291575 -0.001248235 -0.000018297 -0.007231673 -0.009117468 -0.000266582 -0.008338251 0.004154962 0.000096638 0.005910578 -0.001157982 -0.000027589 -0.005963855 0.001085526 0.000029280 -0.001088663 -0.001894194 -0.000431494 -0.001093347 -0.001885956 0.000325563 0.000990244 0.000462988 -0.001825428 0.001002790 0.000356185 0.001857417 -0.000704074 0.000034053 0.001152523 -0.000708943 0.000064243 -0.001154833 -0.000934652 0.000314339 0.002020115 -0.000910692 0.000423082 -0.002002610 0.001854045 -0.002008237 -0.000695173 0.001845155 -0.002073161 0.000584712 0.005878088 -0.003413813 -0.000091072 -0.000571102 0.003370381 0.005616690 -0.000572393 0.003671805 -0.005418989 0.000425815 -0.003909389 0.005529569 -0.005182651 0.003411900 0.000094147 0.000423110 -0.003602644 -0.005738201 0.023787290 0.004363268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -673.925374623477 -673.925777872861 -0.000403249384 -673.925774297639 0.000003575223 -673.925781071259 -0.000006773620 -673.925899035724 -0.000117964465 -673.925899049945 -0.000000014221 -673.925899096002 -0.000000046057 -673.925899146073 -0.000000050071 -673.925899147159 -0.000000001085 -673.925899147184 -0.000000000025 -673.925899147175 0.000000000009 -673.925899147 11 6.712160991340e+02 -2.453541628785e+03 6.741512229201e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27395184. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 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 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 -88.058326 -9.914938 -9.914928 -9.896349 -9.893306 -9.893024 -9.885374 -9.881425 -7.659262 -5.682701 -5.678271 -5.667854 -0.734627 -0.714908 -0.677171 -0.634228 -0.583151 -0.536620 -0.515703 -0.514039 -0.422591 -0.413412 -0.387568 -0.372621 -0.371228 -0.369406 -0.345614 -0.340733 -0.315163 -0.311188 -0.303414 -0.292344 -0.288104 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74104 1.22736 0.97760 1.00896 1.06716 0.88456 1.78788 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C H H H H H H H H H H H H H H H H 0.148544 -0.319004 -0.654565 -0.340056 -0.613909 -0.339929 -0.686779 -0.671073 0.207275 0.207192 0.243267 0.243238 0.193166 0.193110 0.240494 0.240604 0.215180 0.215293 0.216280 0.211129 0.211112 0.209038 0.221364 0.209029 0.00000 8.31721703e-03 -6.80176072e-01 -2.12978351e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0211 -1.7288 -0.0541 1.7298 -54.5141 -61.6108 -60.2196 0.6771 0.0284 -0.0540 4.2674 -2.8293 -1.4381 0.6771 0.0284 -0.0540 -0.6829 -13.3679 -2.3104 5.0846 -1.6896 -0.5796 4.8599 -6.3592 -0.5979 0.0138 -3339.5999 -240.5993 -113.2812 -39.0849 -2.2990 -2.8767 -2.4316 -0.6140 -1.5594 -598.8874 -573.9420 -53.4593 -0.7597 -0.7125 4.9656 0 -673.9258991 3.232E-9 2.04E-4 3.1726896,-2.1035045,-1.0691851,0.5034008,0.0211125,-0.0401786 C01 [X(C7H16S1)] 0.0083172 -0.6801761 -0.0212978 @ -0.000019995 0.000309251 0.000007113 -0.000549693 -0.000567195 -0.000019846 0.000744408 0.000164292 0.000016376 0.000218510 0.000183251 0.000011067 -0.000820808 0.000230678 0.000012910 0.000572795 -0.000633818 -0.000017055 -0.000132470 -0.000043595 -0.000004144 -0.000021300 0.000094152 0.000004831 0.000039186 0.000046517 0.000029073 0.000043477 0.000050261 -0.000025441 -0.000026189 0.000026287 0.000075451 -0.000025503 0.000025940 -0.000083685 -0.000007682 -0.000023921 -0.000033954 -0.000010219 -0.000022450 0.000030197 0.000046165 0.000019979 -0.000076295 0.000052534 0.000022366 0.000068233 -0.000046587 0.000070877 -0.000018370 -0.000043849 0.000066205 0.000022771 -0.000046857 0.000095862 0.000003646 0.000043485 -0.000049309 -0.000084664 0.000044403 -0.000056374 0.000082494 -0.000047637 0.000053071 -0.000067113 0.000041733 -0.000112115 -0.000005203 -0.000047907 0.000049787 0.000071609 116.1399 AuxInfo=1/0/N:7,8,4,6,2,5,3,1/rA:24SCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s5;s4;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000294861 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H16S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.1399 0 1 AuxInfo=1/0/N:7,8,4,6,2,5,3,1/rA:24SCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s5;s4;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22138.inp" -scrdir="/scratch/" chk=000294861-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 000294861 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000820 0.000205 0.009218 0.003734 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.209583e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 434.2483962223 120 268 120 37 37 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 0 116.1399 AuxInfo=1/0/N:7,8,4,6,2,5,3,1/rA:24SCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s5;s4;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.819223 0.000000 1.895687 1.539451 0.000000 4.243782 1.548010 2.562686 0.000000 1.895637 4.285265 2.877861 5.436367 0.000000 2.819881 5.558264 4.286135 6.840899 1.540362 0.000000 5.384343 2.570579 3.941383 1.544590 6.802710 8.123297 0.000000 4.238243 6.832511 5.427914 7.978670 2.554604 1.545872 9.357310 0.000000 2.973218 1.108198 2.175497 2.183333 4.584798 5.717708 2.800903 7.062856 0.000000 2.969513 1.108236 2.175447 2.183128 4.583951 5.716002 2.801519 7.060711 1.778913 0.000000 2.472723 2.192805 1.105646 2.832713 2.992979 4.444860 4.266482 5.421960 2.532177 3.101423 0.000000 2.472683 2.192632 1.105648 2.829294 2.994836 4.446620 4.264593 5.422218 3.101418 2.534351 1.799639 0.000000 4.548978 2.182384 2.790488 1.109044 5.518904 6.968038 2.182072 8.000007 3.097010 2.535196 3.162257 2.602689 0.000000 4.551269 2.182559 2.789899 1.109055 5.518950 6.968977 2.182079 8.001193 2.536455 3.097004 2.605897 3.156028 1.776952 0.000000 2.473959 4.447555 2.996234 5.433300 1.105682 2.192304 6.852886 2.817721 4.986726 4.654691 3.237302 2.693228 5.290975 5.584160 0.000000 2.474051 4.446043 2.995400 5.433349 1.105672 2.192585 6.852014 2.821801 4.652376 4.984580 2.690432 3.238691 5.585987 5.291129 1.799626 0.000000 2.966437 5.712171 4.580725 7.064232 2.173230 1.107135 8.259708 2.185330 5.928379 5.653532 4.979615 4.649576 7.137392 7.356488 2.531654 3.098854 0.000000 2.970852 5.714706 4.582730 7.067177 2.173399 1.107090 8.262628 2.185606 5.657908 5.929057 4.648625 4.983015 7.358369 7.141644 3.098872 2.529421 1.777789 0.000000 6.348120 3.535161 4.759343 2.202939 7.636346 9.021119 1.105580 10.181135 3.817443 3.817835 4.959409 4.956461 2.528723 2.528565 7.612157 7.612024 9.198618 9.201714 0.000000 5.504844 2.834893 4.265042 2.198270 7.032628 8.272088 1.106335 9.563863 3.162146 2.612845 4.827535 4.481326 2.546746 3.108126 7.025013 7.248693 8.260227 8.453008 1.787886 0.000000 5.506475 2.834785 4.264479 2.198236 7.032462 8.272643 1.106332 9.564656 2.612079 3.163223 4.480844 4.825389 3.108097 2.546875 7.249384 7.022616 8.450984 8.263771 1.787891 1.786269 0.000000 4.578255 6.999592 5.551805 8.042749 2.821848 2.201511 9.462262 1.106311 7.392078 7.171606 5.616704 5.322205 7.910600 8.109959 2.633671 3.191380 2.549792 3.111600 10.231953 9.627436 9.792581 0.000000 5.017217 7.728189 6.387142 8.949307 3.517120 2.197538 10.281862 1.105280 7.892422 7.889868 6.423469 6.423822 9.003389 9.005036 3.829959 3.833266 2.527717 2.528162 11.145708 10.443753 10.444954 1.787508 0.000000 4.581814 7.002401 5.554143 8.046055 2.822507 2.201829 9.465568 1.106329 7.176464 7.392740 5.324357 5.618119 8.112346 7.915122 3.186087 2.638926 3.111646 2.550506 10.235476 9.795049 9.631299 1.788140 1.787522 0.000000 C7H16S 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 0 116.1399 AuxInfo=1/0/N:7,8,4,6,2,5,3,1/rA:24SCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s1;s5;s4;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 7.7380377 0.4386933 0.4229831 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= 3570 NPrTT= 16868 LenC2= 3273 LenP2D= 10683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.35D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -673.674488417763 -673.739877591339 -0.065389173576 -673.920925080157 -0.181047488818 -673.921318634876 -0.000393554719 -673.925709683385 -0.004391048510 -673.925767367228 -0.000057683842 -673.925771322927 -0.000003955699 -673.925898217429 -0.000126894502 -673.925898284820 -0.000000067391 -673.925898283440 0.000000001380 -673.925898315139 -0.000000031699 -673.925898315552 -0.000000000413 -673.925898315614 -0.000000000062 -673.925898315614 0.000000000000 -673.925898316 14 6.712161059783e+02 -2.453541638823e+03 6.741512383067e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27395388. IVT= 63442 IEndB= 63442 NGot= 939524096 MDV= 913103225 LenX= 913103225 LenY= 913088384 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= 7260 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27389603. 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= 7260 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= 4.09D-15 1.33D-09 XBig12= 1.13D+02 5.44D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.09D-15 1.33D-09 XBig12= 8.94D+00 7.83D-01. 72 vectors produced by pass 2 Test12= 4.09D-15 1.33D-09 XBig12= 3.18D-02 2.58D-02. 70 vectors produced by pass 3 Test12= 4.09D-15 1.33D-09 XBig12= 6.95D-06 3.02D-04. 25 vectors produced by pass 4 Test12= 4.09D-15 1.33D-09 XBig12= 5.23D-10 3.01D-06. 2 vectors produced by pass 5 Test12= 4.09D-15 1.33D-09 XBig12= 1.62D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 313 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.458 -0.554 82.441 -0.003 0.018 71.515 170.474 0.751 142.716 -0.012 0.069 118.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT488.700S 2018-04-17T03:19:19.000+02:00 -88.05832 -9.91494 -9.91493 -9.89635 -9.89331 -9.89302 -9.88537 -9.88143 -7.65926 -5.68270 -5.67827 -5.66785 -0.73463 -0.71491 -0.67717 -0.63423 -0.58315 -0.53662 -0.51570 -0.51404 -0.42259 -0.41341 -0.38757 -0.37262 -0.37123 -0.36941 -0.34561 -0.34073 -0.31516 -0.31119 -0.30341 -0.29234 -0.28810 -0.27978 -0.27049 -0.25840 -0.17372 0.01145 0.03778 0.08523 0.09399 0.10051 0.11753 0.12524 0.13367 0.14992 0.15045 0.16073 0.16495 0.16660 0.17255 0.17995 0.18362 0.18740 0.19815 0.19977 0.21396 0.21598 0.23922 0.23969 0.25461 0.27376 0.27865 0.28102 0.29473 0.30025 0.31084 0.31392 0.31984 0.32230 0.34532 0.35876 0.36914 0.38314 0.42129 0.43755 0.44979 0.46780 0.48274 0.49494 0.58439 0.60688 0.63653 0.71429 0.81538 0.82537 0.87168 0.88166 0.93660 0.95601 0.97527 0.99817 1.00359 1.00783 1.04752 1.05234 1.08193 1.08440 1.08626 1.09589 1.10918 1.12888 1.15802 1.17559 1.19631 1.23936 1.34391 1.42555 5.16713 5.17335 5.31291 7.40424 22.48207 22.52414 22.59028 22.61100 22.64263 22.65300 22.66678 191.64396 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 C C C C C C C H H H H H H H H H H H H H H H H 0.148549 -0.319003 -0.654570 -0.340056 -0.613910 -0.339936 -0.686781 -0.671069 0.207275 0.207192 0.243267 0.243239 0.193166 0.193110 0.240494 0.240605 0.215182 0.215293 0.216281 0.211129 0.211113 0.209037 0.221364 0.209028 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S C C C C C C C 0.148549 0.095464 -0.168064 0.046221 -0.132811 0.090540 -0.048258 -0.031640 0.00000 7.00048070e-03 6.80518900e-01 1.52974747e-03 1.34457818e+02 -5.53808023e-01 8.24409303e+01 -3.26406823e-03 1.82571884e-02 7.15146665e+01 -3.4180 -0.0032 -0.0029 -0.0012 5.1493 8.5880 30.0099 49.4134 63.5494 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 29.0208 49.3466 63.5296 91.5392 101.6146 116.1617 166.0716 225.2529 230.2186 236.1151 290.4398 363.9745 406.1915 700.0170 720.8111 737.5161 751.3980 788.0433 859.5949 891.5657 901.0293 912.7198 1024.9486 1039.3849 1047.5760 1058.0261 1073.7508 1092.9737 1113.9312 1202.5888 1215.9277 1221.3687 1256.3750 1273.3841 1285.6811 1292.1065 1306.9189 1336.8936 1350.7877 1388.9152 1390.7466 1450.6246 1457.6577 1469.8475 1476.1028 1476.4310 1476.9773 1478.2193 1486.0884 1488.0703 2967.3308 2972.9946 2974.8084 2980.2654 2987.8843 2992.7957 2995.7910 3009.7085 3034.4716 3036.2341 3061.4123 3065.8257 3072.5536 3073.6503 3075.8803 3080.2495 3.0154 1.5955 3.9029 2.4126 2.3315 2.1063 3.3201 1.1045 1.1129 3.7835 3.2264 5.0854 2.8742 5.2644 5.9862 1.0695 1.0808 1.1450 1.1806 1.8757 1.8687 1.2019 3.8815 1.1375 2.7601 1.1579 2.5286 2.0059 2.3184 1.5307 1.4222 1.2216 1.2418 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