Gaussian 09 GINC-KIMIK2025 CBGUSER 000187487 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.15769999999986 0 1 AuxInfo=1/0/N:13,11,12,14,15,10,8,9,16,6,7,3,4,5,2,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1,14.1/rA:24SOOO1O1OO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;s1;;;;s2;s8s9;s8;s9;s11s12;s8;s14;s6s7s15;s10;s11;s12;s13;s14;s15;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8428.inp" -scrdir="/scratch/" chk=000187487.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 000187487 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 2 3 6 6 7 8 8 8 9 9 10 11 11 12 12 13 14 14 15 15 2 3 4 5 9 23 16 24 16 10 11 14 10 12 17 13 18 13 19 20 15 21 16 22 1.7032 1.6562 1.4148 1.42 1.3821 0.9832 1.377 0.9954 1.2109 1.4031 1.4058 1.4736 1.3983 1.4023 1.095 1.3987 1.0898 1.3958 1.0884 1.0914 1.3395 1.1006 1.4734 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 16 10 10 11 2 2 10 8 8 9 8 8 13 9 9 13 11 11 12 8 8 15 14 14 16 6 6 7 1 1 1 1 1 1 2 3 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 5 4 5 5 9 23 24 11 14 14 10 12 12 9 17 17 13 18 18 13 19 19 12 20 20 15 21 21 16 22 22 7 15 15 89.9939 109.1333 108.9663 109.8894 110.2371 123.4777 121.9104 115.797 112.4306 120.1554 120.7819 119.0587 121.8082 115.3128 122.8001 118.076 120.5245 121.3891 120.311 120.0307 119.6572 118.0452 120.1053 121.8487 120.6109 119.779 119.61 123.7424 115.3725 120.8821 120.68 123.8813 115.4384 119.6746 109.9165 130.4087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 1 1 24 24 11 11 14 14 10 10 14 14 10 10 11 11 2 2 12 12 2 2 10 10 8 8 18 18 9 9 19 19 8 8 21 21 14 14 22 22 1 1 1 1 1 1 2 2 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 2 2 2 3 3 3 9 9 16 16 10 10 10 10 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 9 9 9 23 23 23 10 12 7 15 9 17 9 17 13 18 13 18 15 21 15 21 8 17 8 17 13 19 13 19 12 20 12 20 11 20 11 20 16 22 16 22 6 7 6 7 164.7827 -84.1134 53.3304 -4.2687 -114.6655 105.9959 -44.8718 138.2753 0.3308 -179.815 0.3422 -178.5018 179.6098 0.7658 -0.422 179.9594 -179.7021 0.6792 39.9084 -140.7096 -140.8161 38.5659 -176.6333 2.2003 -0.0181 178.8155 176.5912 -3.1057 -0.227 -179.924 0.1699 -179.7525 179.79 -0.1324 0.1485 -179.929 179.8399 -0.2376 179.4745 -0.2936 0.1251 -179.6431 -179.996 -0.1624 -0.2091 179.6245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 144 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= 6786 NPrTT= 34812 LenC2= 5908 LenP2D= 19320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.37D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00314 0.01045 0.01121 0.01282 0.01767 0.01997 0.02032 0.02055 0.02064 0.02083 0.02086 0.02102 0.02108 0.02124 0.02164 0.02349 0.02876 0.06029 0.06348 0.13045 0.13788 0.15102 0.15563 0.15974 0.15998 0.16000 0.16019 0.16035 0.16112 0.16483 0.17856 0.21826 0.22089 0.22120 0.22756 0.23193 0.23923 0.24177 0.24887 0.25053 0.25416 0.26826 0.33367 0.33643 0.34222 0.34314 0.34657 0.34859 0.34998 0.35953 0.36537 0.41336 0.41818 0.44598 0.45239 0.45608 0.46509 0.47215 0.49104 0.49215 0.50687 0.57553 0.62684 0.98341 1.11333 RFO step: Lambda=-4.05145012D-08. 1 2 3 0.00233946 0.00000328 0.00000000 0.00000224 0.00000036 0.00000036 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 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 3.89159 3.44384 3.03544 3.04572 2.60405 1.89776 2.65478 1.88079 2.37453 2.68057 2.69979 2.77886 2.68606 2.69953 2.06812 2.67290 2.07195 2.65727 2.06812 2.06810 2.58216 2.07839 2.79186 2.06747 1.52101 2.04269 1.90132 1.88115 1.93895 2.09334 2.05665 1.82342 1.90465 2.06479 2.15103 2.06736 2.09404 2.07700 2.11131 2.09549 2.12214 2.06555 2.12139 2.07443 2.08733 2.07657 2.07513 2.13132 2.09626 2.09197 2.09494 2.21752 2.03298 2.03268 2.09544 2.15786 2.02986 2.13188 1.93115 2.22016 2.84862 -1.54030 0.90541 -0.18917 -2.24020 1.71693 -1.39291 1.79234 -0.00533 3.13723 -0.00326 -3.14157 3.13715 -0.00116 -0.00923 3.14043 3.13349 -0.00004 0.03715 -3.10849 -3.10562 0.03192 -3.06981 0.06861 0.02725 -3.11752 3.05900 -0.06361 -0.03849 3.12209 -0.00226 -3.13823 3.13122 -0.00476 0.02578 -3.12144 -3.13544 0.00052 3.14066 0.00689 0.00311 -3.13065 3.14159 0.00102 -0.00728 3.13534 -0.00005 0.00001 0.00007 0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00005 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -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 -0.00001 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 0.00000 -0.00032 0.00016 0.00013 -0.00001 0.00006 0.00002 -0.00006 -0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00006 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00000 -0.00010 -0.00064 0.00051 0.00048 -0.00019 -0.00006 0.00022 -0.00012 0.00006 0.00001 0.00004 -0.00006 0.00001 -0.00006 0.00005 -0.00004 0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00004 0.00004 -0.00003 0.00000 0.00003 0.00004 -0.00008 0.00004 0.00003 0.00003 -0.00006 0.00004 -0.00003 -0.00001 0.00291 0.00333 0.00311 0.00077 0.00142 0.00126 -0.00143 -0.00148 -0.00001 0.00008 -0.00024 -0.00022 -0.00023 -0.00021 0.00027 0.00016 0.00025 0.00015 -0.00163 -0.00149 -0.00162 -0.00148 -0.00003 -0.00005 0.00002 0.00000 0.00024 0.00005 0.00020 0.00001 -0.00005 -0.00010 0.00005 0.00001 -0.00018 -0.00014 0.00002 0.00006 0.00007 -0.00012 -0.00007 -0.00026 -0.00006 0.00003 0.00012 0.00021 -0.00026 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00004 0.00003 0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00010 0.00000 0.00005 0.00008 0.00002 -0.00014 0.00000 -0.00001 0.00017 0.00005 0.00008 0.00002 -0.00007 0.00006 0.00003 0.00002 -0.00005 0.00002 -0.00005 0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00007 0.00004 0.00003 0.00003 -0.00003 0.00000 0.00004 -0.00001 -0.00003 0.00051 0.00039 0.00049 -0.00083 -0.00092 -0.00079 -0.00013 -0.00011 0.00004 -0.00007 0.00002 -0.00022 0.00010 -0.00013 0.00006 0.00010 -0.00003 0.00002 -0.00036 -0.00024 -0.00027 -0.00016 -0.00001 0.00021 -0.00003 0.00019 -0.00005 0.00007 -0.00003 0.00009 -0.00012 0.00004 -0.00016 -0.00001 0.00010 -0.00005 -0.00002 -0.00017 -0.00001 -0.00006 -0.00013 -0.00018 0.00005 -0.00007 0.00010 -0.00002 -0.00057 0.00014 0.00012 -0.00004 0.00004 0.00002 -0.00006 -0.00001 -0.00006 -0.00002 0.00001 0.00005 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00012 0.00001 -0.00005 -0.00056 0.00053 0.00035 -0.00019 -0.00008 0.00039 -0.00007 0.00014 0.00003 -0.00003 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00007 0.00006 -0.00002 0.00000 0.00002 -0.00003 -0.00004 0.00007 0.00006 0.00000 -0.00006 0.00008 -0.00005 -0.00004 0.00342 0.00372 0.00360 -0.00007 0.00050 0.00047 -0.00156 -0.00159 0.00003 0.00001 -0.00023 -0.00044 -0.00013 -0.00034 0.00032 0.00026 0.00023 0.00016 -0.00199 -0.00174 -0.00189 -0.00163 -0.00004 0.00017 -0.00001 0.00019 0.00020 0.00012 0.00017 0.00009 -0.00017 -0.00006 -0.00011 0.00001 -0.00008 -0.00019 0.00000 -0.00011 0.00006 -0.00018 -0.00019 -0.00043 -0.00001 -0.00003 0.00021 0.00019 3.89102 3.44398 3.03555 3.04567 2.60409 1.89778 2.65472 1.88078 2.37447 2.68055 2.69981 2.77891 2.68603 2.69955 2.06813 2.67292 2.07195 2.65727 2.06812 2.06810 2.58212 2.07839 2.79198 2.06748 1.52096 2.04213 1.90185 1.88149 1.93876 2.09326 2.05704 1.82336 1.90479 2.06482 2.15100 2.06737 2.09408 2.07695 2.11131 2.09547 2.12214 2.06557 2.12139 2.07443 2.08734 2.07659 2.07506 2.13137 2.09624 2.09197 2.09496 2.21749 2.03293 2.03275 2.09550 2.15786 2.02980 2.13196 1.93110 2.22012 2.85204 -1.53658 0.90900 -0.18924 -2.23970 1.71740 -1.39447 1.79075 -0.00530 3.13724 -0.00349 3.14117 3.13702 -0.00150 -0.00890 3.14069 3.13372 0.00012 0.03517 -3.11023 -3.10751 0.03029 -3.06984 0.06877 0.02724 -3.11733 3.05920 -0.06348 -0.03832 3.12219 -0.00243 -3.13829 3.13111 -0.00475 0.02570 -3.12163 -3.13544 0.00041 3.14072 0.00671 0.00292 -3.13109 3.14158 0.00098 -0.00706 3.13553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000014 0.008673 0.002340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.816237e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 6 6 7 8 8 8 9 9 10 11 11 12 12 13 14 14 15 15 2 3 4 5 9 23 16 24 16 10 11 14 10 12 17 13 18 13 19 20 15 21 16 22 2.0593 1.8224 1.6063 1.6117 1.378 1.0043 1.4049 0.9953 1.2565 1.4185 1.4287 1.4705 1.4214 1.4285 1.0944 1.4144 1.0964 1.4062 1.0944 1.0944 1.3664 1.0998 1.4774 1.0941 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 16 10 10 11 2 2 10 8 8 9 8 8 13 9 9 13 11 11 12 8 8 15 14 14 16 6 6 7 1 1 1 1 1 1 2 3 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 5 4 5 5 9 23 24 11 14 14 10 12 12 9 17 17 13 18 18 13 19 19 12 20 20 15 21 21 16 22 22 7 15 15 87.1473 117.0374 108.9374 107.7817 111.0937 119.9394 117.8377 104.4745 109.1285 118.3037 123.2451 118.4512 119.9797 119.0032 120.9689 120.0627 121.5896 118.3474 121.547 118.8563 119.5952 118.9789 118.8962 122.1156 120.1071 119.861 120.0312 127.0546 116.4809 116.4641 120.0599 123.6363 116.3023 122.1475 110.6466 127.2059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3 4 5 2 4 5 1 1 24 24 11 11 14 14 10 10 14 14 10 10 11 11 2 2 12 12 2 2 10 10 8 8 18 18 9 9 19 19 8 8 21 21 14 14 22 1 1 1 1 1 1 2 2 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 2 2 2 3 3 3 9 9 16 16 10 10 10 10 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 9 9 9 23 23 23 10 12 7 15 9 17 9 17 13 18 13 18 15 21 15 21 8 17 8 17 13 19 13 19 12 20 12 20 11 20 11 20 16 22 16 22 6 7 6 163.2137 -88.2529 51.876 -10.8387 -128.3542 98.3726 -79.8078 102.6938 -0.3055 179.7498 -0.187 180.0013 179.7454 -0.0663 -0.5286 179.9333 179.5357 -0.0024 2.1288 -178.1033 -177.9389 1.829 -175.8869 3.9308 1.5615 -178.6208 175.2678 -3.6444 -2.2051 178.8828 -0.1293 -179.8073 179.4055 -0.2725 1.4771 -178.8454 -179.6474 0.0301 179.9464 0.3949 0.1784 -179.3731 179.9996 0.0584 -0.4169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.15769999999986 AuxInfo=1/0/N:13,11,12,14,15,10,8,9,16,6,7,3,4,5,2,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1,14.1/rA:24SOOO1O1OO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;s1;;;;s2;s8s9;s8;s9;s11s12;s8;s14;s6s7s15;s10;s11;s12;s13;s14;s15;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.703216 0.000000 1.656226 2.375590 0.000000 1.414783 2.546013 2.517743 0.000000 1.419961 2.547414 2.527125 2.496840 0.000000 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39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74096 1.22752 0.97465 1.00753 1.20251 0.20720 1.79955 1.79851 1.79989 0.20796 0.20870 0.20797 0.74435 0.72855 0.74409 0.33552 0.42918 0.29688 1.13234 0.85929 0.93737 0.94616 1.16608 1.04270 1.23900 0.40171 0.32276 0.48908 1.13232 0.85945 0.94212 0.93533 1.13858 1.19787 1.12701 0.42384 0.47304 0.36960 1.13258 0.85890 0.97415 0.99597 1.20870 1.20652 0.99124 0.40033 0.42001 0.25088 1.13255 0.85895 0.96890 1.00398 1.04024 1.13195 1.24141 0.30320 0.37558 0.41794 1.13231 0.85943 0.95056 0.87912 1.12214 1.10422 1.23847 0.33676 0.32173 0.48417 1.13245 0.85924 0.97395 0.82759 1.14563 1.20794 1.05875 0.27514 0.39509 0.34316 1.17435 0.81391 0.76038 0.40045 0.91471 0.92643 0.77325 -0.17584 -0.24771 0.19535 1.17439 0.81395 0.77344 0.28914 0.82817 0.88830 0.84311 -0.03976 -0.11173 0.18317 1.17429 0.81394 0.74657 0.58395 0.90420 0.95720 0.79040 0.07498 0.22400 0.23525 1.17435 0.81403 0.75219 0.55980 0.93975 0.91921 0.76955 0.15279 0.10613 0.23000 1.17435 0.81406 0.75384 0.54887 0.95621 0.90344 0.77374 0.15790 0.08174 0.22250 1.17439 0.81412 0.75763 0.51072 0.92004 0.94412 0.75596 -0.06731 0.13994 0.23243 1.17443 0.81390 0.76167 0.54291 0.91650 0.91055 0.77407 0.08703 0.08823 0.18218 1.17435 0.81406 0.75706 0.52132 0.88780 0.91536 0.83060 0.11074 0.08281 0.20772 1.17457 0.81396 0.80885 0.19885 0.93223 0.78805 0.76084 0.12943 0.10263 0.13980 0.50593 0.18221 0.51684 0.22922 0.51239 0.22065 0.51643 0.24219 0.50815 0.22742 0.50805 0.21461 0.46079 0.10535 0.47125 0.14826 -1.0269 -3.0303 -1.3261 3.4635 -102.7608 -94.4797 -102.8572 12.5535 12.7472 -1.9833 -2.7282 5.5529 -2.8247 12.5535 12.7472 -1.9833 24.4057 -104.1347 -15.8735 56.8156 -0.7689 -11.8074 16.2179 -17.3231 4.9375 11.3321 -4803.5650 -1604.6913 -266.5007 531.5198 367.4381 223.8555 -53.7762 64.4615 -67.3179 -942.4187 -835.1721 -351.1074 -15.9909 -6.3139 32.3501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.15769999999986 AuxInfo=1/0/N:13,11,12,14,15,10,8,9,16,2,6,7;3,4,5,1/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1;2.1,3.1,4.3/rA:24S3O1OO1O1OO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s1;;;;s2;s8s9;s8;s9;s11s12;s8;s14;s6s7s15;s10;s11;s12;s13;s14;s15;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.059342 0.000000 1.822402 2.681136 0.000000 1.606284 3.135025 2.772948 0.000000 1.611725 2.998811 2.834251 2.786027 0.000000 7.879903 7.364928 8.557026 9.258327 6.745217 0.000000 8.550870 7.735881 9.511565 9.748995 7.617806 2.330475 0.000000 4.930597 3.716290 6.058219 5.946641 4.663871 4.910240 4.396054 0.000000 2.964808 1.378002 3.983435 3.900125 3.452759 6.691728 6.713086 2.460202 0.000000 3.652469 2.424204 4.654297 4.833907 3.512424 5.279671 5.346488 1.418497 1.421402 0.000000 5.515201 4.184338 6.751083 6.228273 5.526245 6.129276 5.187060 1.428670 2.808081 2.444381 0.000000 3.882231 2.418366 5.001587 4.334876 4.561513 7.633005 7.255576 2.867274 1.428531 2.480077 2.444036 0.000000 5.091157 3.692901 6.314110 5.538916 5.489561 7.380605 6.587992 2.481180 2.442219 2.841629 1.414439 1.406166 0.000000 5.995220 4.964838 7.059508 7.118777 5.399420 3.646503 2.927302 1.470509 3.830922 2.541971 2.491034 4.336314 3.804487 0.000000 6.170609 5.374220 7.063355 7.459509 5.314061 2.370644 2.450851 2.539892 4.491001 3.073317 3.788473 5.305184 5.011280 1.366420 0.000000 7.567290 6.845679 8.429803 8.852934 6.581739 1.404851 1.256549 3.868956 5.960538 4.546473 4.941119 6.708449 6.268155 2.464180 1.477391 0.000000 3.535472 2.640725 4.308749 4.945583 3.096343 4.725044 5.260023 2.199148 2.166873 1.094404 3.452689 3.456669 3.935329 2.813727 2.824085 4.265211 0.000000 6.568984 5.280545 7.839705 7.231436 6.488556 6.247473 4.908529 2.180647 3.904508 3.435046 1.096429 3.433738 2.175916 2.679115 4.044857 4.935005 4.361466 0.000000 3.948638 2.637990 4.950177 4.065709 4.946567 8.687603 8.349717 3.961169 2.179298 3.459495 3.449819 1.094400 2.193460 5.430565 6.377964 7.793472 4.338831 4.356146 0.000000 5.930748 4.583439 7.163744 6.159281 6.431597 8.300315 7.297500 3.467139 3.439214 3.935939 2.177100 2.171482 1.094389 4.667796 5.947116 7.116105 5.029716 2.500832 2.535773 0.000000 6.962230 5.884968 8.094046 7.983173 6.393869 3.983036 2.562721 2.194166 4.654197 3.494398 2.655730 4.894706 4.069067 1.099838 2.101473 2.613187 3.893463 2.372468 5.973159 4.736259 0.000000 5.518758 4.887367 6.257007 6.916455 4.583459 2.480116 3.366880 2.870587 4.252600 2.867806 4.270943 5.308737 5.304368 2.172609 1.094060 2.193648 2.246668 4.752008 6.321891 6.328573 3.107564 0.000000 2.290101 2.265361 1.004251 3.421215 3.267018 8.237944 9.141005 5.659374 3.593442 4.251969 6.361873 4.655500 5.951376 6.667262 6.696272 8.073624 3.918624 7.450724 4.658686 6.820791 7.696711 5.914220 0.000000 8.858052 8.352035 9.539731 10.219602 7.689230 0.995272 2.402785 5.757738 7.646665 6.228694 6.897730 8.537789 8.200109 4.409448 3.235217 1.969905 5.711710 6.899545 9.604857 9.074457 4.555798 3.466114 9.223988 0.000000 0.7122262 0.2053798 0.1695010 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= 179 179 179 179 179 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 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= 6786 NPrTT= 34812 LenC2= 5789 LenP2D= 18754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.33D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1195.20860945989 -1194.63033969835 0.578269761541 -1193.98897156779 0.641368130554 -1195.57684636435 -1.587874796560 -1195.66137555779 -0.084529193439 -1195.81990900843 -0.158533450639 -1195.84304151558 -0.023132507149 -1195.84595939403 -0.002917878453 -1195.84651255284 -0.000553158805 -1195.84661724420 -0.000104691360 -1195.84663347000 -0.000016225805 -1195.84661419134 0.000019278662 -1195.84661320176 0.000000989583 -1195.84661454521 -0.000001343454 -1195.84661456710 -0.000000021892 -1195.84661459708 -0.000000029973 -1195.84661460217 -0.000000005095 -1195.84661460245 -0.000000000279 -1195.84661460249 -0.000000000036 -1195.84661460251 -0.000000000028 -1195.84661460 20 1.193427768194e+03 -5.210692163141e+03 1.623302044604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.04011319e-01 -1.19222760e+00 -5.21723257e-01 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 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.064909264 -0.067277316 -0.102479250 -0.016353631 -0.036798802 -0.028896220 -0.046723844 0.027932216 -0.026782626 -0.070694853 -0.012891988 0.206002757 0.166932261 0.123551707 -0.047879653 -0.005152638 0.028307918 0.016300069 0.046824968 -0.042557347 -0.034628226 0.013098736 0.002120279 -0.000600940 0.009705978 -0.012445992 0.002839583 0.000590124 0.007330102 -0.000455610 0.003206981 -0.007386783 -0.001932651 -0.003709057 -0.000435540 0.001148883 0.000156237 -0.012517089 0.001862196 -0.010614757 -0.021987547 -0.007820250 0.008429135 0.019594693 0.004407788 -0.033719612 0.024316670 0.021288436 0.000090796 -0.002270098 -0.001019661 0.003492480 -0.001608689 -0.000018687 -0.003406420 -0.000090948 0.000146027 -0.000494954 -0.002349791 0.000534916 0.003796717 0.002454448 0.003672259 -0.000842917 -0.002246886 -0.000107948 0.001763468 -0.008388588 -0.003749603 -0.001465932 -0.004354629 -0.001831590 0.206002757 0.042317507 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1195.94641438835 -1195.94646796452 -0.000053576173 -1195.94644637188 0.000021592637 -1195.94646820062 -0.000021828734 -1195.94646909549 -0.000000894870 -1195.94646918596 -0.000000090472 -1195.94646919100 -0.000000005043 -1195.94646919152 -0.000000000512 -1195.94646919162 -0.000000000100 -1195.94646919166 -0.000000000044 -1195.94646919166 0.000000000005 -1195.94646919 11 1.191324373658e+03 -5.078952307520e+03 1.559459272338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.03350 0.01689 -0.03442 0.04036 0.01769 0.03212 -0.02449 0.00038 -0.00043 0.00108 -0.00871 -0.00050 -0.00061 -0.00191 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74120 1.22714 0.97964 1.00432 1.21223 0.48524 1.79537 1.79666 1.79480 0.20878 0.20983 0.20989 0.68304 0.68430 0.66155 0.31041 0.46574 0.39347 1.13266 0.85900 0.97152 0.92902 1.15979 1.17751 0.98031 0.37417 0.41555 0.42407 1.13266 0.85915 0.96925 0.96286 1.20239 1.18040 0.95443 0.50405 0.50505 0.27852 1.13293 0.85878 0.99419 1.01040 1.00649 1.12531 1.10508 0.36657 0.44209 0.40389 1.13292 0.85880 0.99184 1.00962 0.99722 1.06871 1.17420 0.36736 0.41647 0.44209 1.13238 0.85936 0.95529 0.89283 1.09947 1.07937 1.26124 0.31414 0.31397 0.51670 1.13254 0.85916 0.97744 0.85272 1.15935 1.18437 1.02846 0.30853 0.36886 0.37571 1.17438 0.81395 0.76092 0.40985 0.91216 0.91420 0.77539 -0.18763 -0.28998 0.19068 1.17445 0.81399 0.77237 0.33909 0.84720 0.87763 0.80867 -0.03726 -0.08803 0.18631 1.17438 0.81390 0.75521 0.58976 0.90798 0.95061 0.74855 0.10728 0.19610 0.21569 1.17444 0.81400 0.75904 0.58037 0.94037 0.91802 0.73114 0.15371 0.08954 0.22517 1.17443 0.81402 0.76066 0.56222 0.95573 0.90311 0.73668 0.15131 0.06921 0.21187 1.17441 0.81413 0.75704 0.52819 0.90967 0.94518 0.75486 -0.05638 0.13514 0.22745 1.17444 0.81393 0.76209 0.54884 0.91978 0.95205 0.71870 0.06897 0.07766 0.21421 1.17436 0.81406 0.75424 0.54550 0.88947 0.95022 0.77944 0.08476 0.06694 0.23687 1.17465 0.81396 0.80681 0.23489 0.92359 0.78309 0.73287 0.12636 0.07301 0.17129 0.50992 0.22572 0.51330 0.23745 0.50868 0.22072 0.51329 0.24082 0.50888 0.22549 0.51055 0.23253 0.46659 0.12683 0.47282 0.14404 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 O O O O C C C C C C C C C H H H H H H H H 1.136392 -0.423597 -0.548751 -0.445736 -0.459227 -0.424747 -0.247144 0.526092 0.305572 -0.459463 -0.385791 -0.339235 -0.189693 -0.250663 -0.295870 0.159488 0.264357 0.249252 0.270600 0.245889 0.265633 0.256921 0.406584 0.383137 0.00000 7.36973175e-01 -1.27334870e+00 -9.85132584e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8732 -3.2365 -2.5040 4.5004 -119.8994 -90.9763 -103.0381 14.6359 7.5100 -5.8222 -15.2615 13.6616 1.5998 14.6359 7.5100 -5.8222 163.1452 -99.4392 -38.4292 60.0446 11.1893 -49.9471 31.1747 -7.4408 -9.9362 9.2546 -6114.1512 -1552.2732 -334.7063 686.9711 238.2163 236.4857 -81.9930 197.8504 -75.2970 -1070.0249 -1003.3078 -342.3455 -38.9166 66.3200 24.9293 0 -1195.9464692 6.654E-9 2.545E-5 -11.3465295,10.1571002,1.1894293,10.8813993,5.5835151,-4.3286654 C01 [X(C9H8O6S1)] 0.7369732 -1.2733487 -0.9851326 @ 0.000050185 -0.000028979 -0.000095726 0.000002864 0.000029666 0.000065628 -0.000028501 -0.000011022 -0.000009195 -0.000048928 -0.000021784 0.000049980 0.000018379 0.000016895 0.000007953 -0.000002035 -0.000023130 0.000005585 -0.000040966 0.000018452 -0.000003671 -0.000025266 -0.000001592 -0.000006309 -0.000039689 0.000021489 -0.000027691 0.000024488 -0.000010211 -0.000001142 0.000011633 0.000000172 0.000001782 0.000014527 -0.000022710 0.000014555 -0.000017074 -0.000004970 -0.000007387 0.000027556 0.000028437 0.000001653 -0.000046512 -0.000032702 0.000003601 0.000086966 0.000010789 0.000001111 0.000002166 0.000003269 0.000007017 0.000001299 -0.000000238 0.000004284 -0.000005956 0.000006056 -0.000006271 0.000001716 -0.000000508 0.000003256 -0.000003205 -0.000004402 -0.000000616 0.000000903 0.000002177 -0.000005198 0.000021000 0.000016496 -0.000001534 -0.000005548 0.000008351 -0.000001664 236.15769999999986 AuxInfo=1/0/N:13,11,12,14,15,10,8,9,16,2,6,7;3,4,5,1/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1;2.1,3.1,4.3/rA:24S3O1OO1O1OO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s1;;;;s2;s8s9;s8;s9;s11s12;s8;s14;s6s7s15;s10;s11;s12;s13;s14;s15;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000187487 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H8O6S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.15769999999986 0 1 AuxInfo=1/0/N:13,11,12,14,15,10,8,9,16,2,6,7;3,4,5,1/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1;2.1,3.1,4.3/rA:24S3O1OO1O1OO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s1;;;;s2;s8s9;s8;s9;s11s12;s8;s14;s6s7s15;s10;s11;s12;s13;s14;s15;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9314.inp" -scrdir="/scratch/" chk=000187487-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 000187487 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000114 0.000041 0.038044 0.010804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.863463e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1132.2222014270 184 428 184 63 63 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 0 236.15769999999986 AuxInfo=1/0/N:13,11,12,14,15,10,8,9,16,2,6,7;3,4,5,1/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1;2.1,3.1,4.3/rA:24S3O1OO1O1OO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s1;;;;s2;s8s9;s8;s9;s11s12;s8;s14;s6s7s15;s10;s11;s12;s13;s14;s15;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.059343 0.000000 1.822403 2.681137 0.000000 1.606284 3.135026 2.772949 0.000000 1.611724 2.998811 2.834250 2.786027 0.000000 7.879903 7.364927 8.557026 9.258327 6.745217 0.000000 8.550869 7.735880 9.511565 9.748995 7.617806 2.330476 0.000000 4.930597 3.716289 6.058220 5.946641 4.663871 4.910241 4.396054 0.000000 2.964808 1.378002 3.983435 3.900125 3.452758 6.691728 6.713086 2.460202 0.000000 3.652469 2.424204 4.654298 4.833907 3.512424 5.279671 5.346488 1.418497 1.421402 0.000000 5.515200 4.184338 6.751083 6.228273 5.526244 6.129276 5.187060 1.428670 2.808081 2.444381 0.000000 3.882231 2.418366 5.001588 4.334876 4.561512 7.633004 7.255575 2.867274 1.428531 2.480077 2.444035 0.000000 5.091157 3.692902 6.314111 5.538917 5.489561 7.380605 6.587992 2.481180 2.442219 2.841629 1.414439 1.406166 0.000000 5.995220 4.964838 7.059508 7.118777 5.399420 3.646503 2.927302 1.470509 3.830922 2.541970 2.491034 4.336313 3.804487 0.000000 6.170609 5.374219 7.063354 7.459509 5.314061 2.370644 2.450851 2.539892 4.491001 3.073317 3.788473 5.305183 5.011280 1.366420 0.000000 7.567290 6.845679 8.429803 8.852935 6.581740 1.404851 1.256548 3.868957 5.960538 4.546473 4.941119 6.708449 6.268156 2.464180 1.477392 0.000000 3.535471 2.640724 4.308749 4.945583 3.096343 4.725044 5.260023 2.199149 2.166873 1.094403 3.452689 3.456668 3.935329 2.813727 2.824085 4.265211 0.000000 6.568983 5.280545 7.839705 7.231436 6.488555 6.247473 4.908528 2.180647 3.904508 3.435046 1.096429 3.433738 2.175915 2.679115 4.044857 4.935005 4.361466 0.000000 3.948638 2.637990 4.950177 4.065709 4.946567 8.687603 8.349717 3.961169 2.179298 3.459495 3.449819 1.094400 2.193460 5.430565 6.377963 7.793473 4.338831 4.356146 0.000000 5.930747 4.583439 7.163744 6.159281 6.431596 8.300315 7.297500 3.467139 3.439214 3.935939 2.177100 2.171481 1.094389 4.667796 5.947116 7.116105 5.029715 2.500833 2.535773 0.000000 6.962230 5.884968 8.094046 7.983173 6.393869 3.983036 2.562720 2.194166 4.654197 3.494398 2.655730 4.894706 4.069067 1.099838 2.101473 2.613187 3.893463 2.372468 5.973159 4.736260 0.000000 5.518758 4.887367 6.257008 6.916455 4.583459 2.480115 3.366880 2.870587 4.252600 2.867806 4.270943 5.308737 5.304368 2.172609 1.094060 2.193648 2.246669 4.752008 6.321891 6.328573 3.107564 0.000000 2.290101 2.265362 1.004251 3.421215 3.267017 8.237943 9.141005 5.659375 3.593442 4.251970 6.361873 4.655500 5.951377 6.667262 6.696271 8.073624 3.918624 7.450724 4.658686 6.820791 7.696711 5.914220 0.000000 8.858052 8.352035 9.539732 10.219603 7.689231 0.995273 2.402786 5.757738 7.646665 6.228694 6.897730 8.537789 8.200109 4.409448 3.235217 1.969904 5.711711 6.899544 9.604857 9.074458 4.555798 3.466115 9.223988 0.000000 C9H8O6S 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 0 236.15769999999986 AuxInfo=1/0/N:13,11,12,14,15,10,8,9,16,2,6,7;3,4,5,1/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1;2.1,3.1,4.3/rA:24S3O1OO1O1OO1C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s1;;;;s2;s8s9;s8;s9;s11s12;s8;s14;s6s7s15;s10;s11;s12;s13;s14;s15;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7122262 0.2053798 0.1695010 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= 6786 NPrTT= 34812 LenC2= 5789 LenP2D= 18754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.33D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1195.24315761541 -1194.19535051021 1.047807105203 -1192.26332862140 1.932021888815 -1195.32204312828 -3.058714506884 -1193.60738253267 1.714660595610 -1195.75877671037 -2.151394177704 -1195.74311811229 0.015658598086 -1195.76020467745 -0.017086565162 -1195.94532139760 -0.185116720147 -1195.94473636811 0.000585029492 -1195.94594105421 -0.001204686103 -1195.94614635349 -0.000205299278 -1195.94629170238 -0.000145348890 -1195.94633065452 -0.000038952146 -1195.94634351899 -0.000012864469 -1195.94634766684 -0.000004147849 -1195.94647519634 -0.000127529494 -1195.94647387048 0.000001325858 -1195.94647522063 -0.000001350152 -1195.94647522716 -0.000000006526 -1195.94647542642 -0.000000199262 -1195.94647543537 -0.000000008954 -1195.94647543592 -0.000000000543 -1195.94647543594 -0.000000000026 -1195.94647543600 -0.000000000055 -1195.94647543601 -0.000000000011 -1195.94647544 26 1.191324379167e+03 -5.078952440758e+03 1.559459384728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021777. 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= 17020 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= 1.02D-14 1.33D-09 XBig12= 1.75D+03 2.82D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.02D-14 1.33D-09 XBig12= 7.76D+02 7.17D+00. 72 vectors produced by pass 2 Test12= 1.02D-14 1.33D-09 XBig12= 4.50D+00 3.77D-01. 72 vectors produced by pass 3 Test12= 1.02D-14 1.33D-09 XBig12= 6.12D-03 1.67D-02. 66 vectors produced by pass 4 Test12= 1.02D-14 1.33D-09 XBig12= 3.49D-06 1.89D-04. 15 vectors produced by pass 5 Test12= 1.02D-14 1.33D-09 XBig12= 2.26D-10 1.52D-06. 3 vectors produced by pass 6 Test12= 1.02D-14 1.33D-09 XBig12= 4.09D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 372 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.783 15.657 195.900 0.473 -5.923 85.560 689.795 122.186 576.657 37.424 22.885 219.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1100.600S 2017-10-12T06:11:32.000+02:00 -88.33648 -18.83367 -18.83148 -18.82409 -18.82289 -18.81930 -18.77338 -10.04802 -10.00478 -9.96407 -9.95549 -9.95332 -9.95261 -9.95205 -9.95132 -9.94244 -7.92658 -5.94657 -5.94590 -5.94277 -1.03538 -1.02278 -0.97160 -0.95140 -0.94272 -0.93384 -0.82167 -0.76300 -0.71606 -0.70762 -0.65120 -0.63742 -0.59159 -0.57129 -0.52979 -0.51550 -0.49717 -0.48178 -0.47515 -0.45696 -0.44405 -0.43343 -0.42113 -0.41662 -0.41375 -0.40590 -0.38826 -0.37689 -0.37533 -0.36066 -0.34998 -0.34284 -0.33751 -0.31251 -0.30757 -0.30224 -0.29656 -0.28302 -0.27755 -0.27390 -0.25857 -0.24442 -0.24392 -0.19534 -0.12889 -0.12311 -0.07505 -0.05513 -0.04319 0.00750 0.01170 0.03349 0.03728 0.06673 0.07240 0.08118 0.09840 0.10525 0.12307 0.13768 0.14275 0.15046 0.17859 0.18527 0.21141 0.21750 0.22896 0.24121 0.25113 0.25431 0.26393 0.28153 0.28400 0.29225 0.30524 0.31347 0.32185 0.33841 0.34108 0.35241 0.35977 0.36866 0.37313 0.38126 0.39211 0.40399 0.40908 0.41930 0.43555 0.44187 0.44749 0.45399 0.46997 0.48083 0.49941 0.52324 0.54367 0.54920 0.56280 0.57886 0.58731 0.59139 0.60395 0.62018 0.63069 0.63638 0.64414 0.66208 0.68104 0.70868 0.70959 0.71556 0.72823 0.73940 0.74893 0.76414 0.78635 0.79854 0.81121 0.82962 0.84687 0.86491 0.88566 0.89595 0.91548 0.92639 0.96127 0.99395 1.00910 1.01433 1.02253 1.10508 1.13750 1.20078 1.23181 1.28657 1.31517 1.33967 1.39423 1.42383 1.52605 1.55081 1.69016 1.70369 4.98242 5.00072 5.03143 7.08374 22.21760 22.39940 22.47272 22.50166 22.56714 22.61291 22.64876 22.70254 22.73527 41.33553 41.35438 41.40256 41.44406 41.50315 41.52566 191.27853 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 O O O O C C C C C C C C C H H H H H H H H 1.136380 -0.423577 -0.548781 -0.445714 -0.459216 -0.424754 -0.247152 0.526103 0.305586 -0.459470 -0.385762 -0.339260 -0.189720 -0.250659 -0.295878 0.159482 0.264339 0.249260 0.270595 0.245904 0.265635 0.256933 0.406580 0.383146 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O O O O C C C C C C C C C 1.136380 -0.423577 -0.142201 -0.445714 -0.459216 -0.041607 -0.247152 0.526103 0.305586 -0.195131 -0.136502 -0.068665 0.056183 0.014976 -0.038945 0.159482 0.00000 8.56154324e-01 1.28383663e+00 8.68216784e-01 2.85782789e+02 1.56568981e+01 1.95899977e+02 4.73406532e-01 -5.92287850e+00 8.55603646e+01 -3.2278 0.0009 0.0020 0.0024 2.6525 8.2249 17.8291 25.4721 37.0423 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 17.8172 25.3226 37.0294 60.1523 77.3886 86.2332 123.3405 148.0686 155.4916 173.0519 205.2549 257.8287 277.3372 293.4883 304.2529 317.3795 332.3470 394.8676 421.1033 449.9542 512.1830 518.2063 538.5870 560.3165 581.3380 621.7588 627.6935 672.0860 701.4518 763.1479 810.9731 855.3791 885.9553 910.0211 926.9198 933.8502 967.6002 971.7357 983.6878 993.5678 1014.6905 1054.5665 1084.4801 1101.3359 1148.1459 1179.8777 1216.4628 1241.3405 1286.6493 1319.6305 1341.5668 1386.0968 1417.1788 1463.6315 1559.7694 1584.4453 1629.4054 1655.9536 3105.8266 3138.4302 3158.6750 3163.2340 3168.4130 3179.1680 3446.6783 3524.7602 10.8213 10.6693 8.6832 7.1063 7.9411 5.9604 6.5490 3.2984 4.1987 7.0043 5.4034 2.7022 2.8297 3.0903 6.5204 4.7290 6.7362 8.8622 6.6678 3.0570 4.4697 7.1334 6.3848 4.5837 2.2080 3.0458 3.4344 1.9619 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