Gaussian 09 GINC-KIMIK2065 CBGUSER 000022806 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.21359999999987 0 1 AuxInfo=1/0/N:17,16,15,13,12,11,14,7,6,5,10,4,9,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:25SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;s6;s2s4s6;s3s5s7;s1s4;s5;s6;s7;s10;s11s14;s12;s13s16;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7427.inp" -scrdir="/scratch/" chk=000022806.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000022806 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 R25 R26 R27 1 1 2 3 4 4 4 5 5 6 6 6 7 7 10 11 11 12 12 13 13 14 14 15 16 16 17 10 25 8 9 5 8 10 9 11 7 8 12 9 13 14 15 18 16 19 17 20 15 21 22 17 23 24 1.7994 1.3409 1.2236 1.2249 1.3965 1.4772 1.3999 1.4771 1.4001 1.3964 1.4771 1.4001 1.4772 1.4001 1.3952 1.3951 1.0867 1.3952 1.0867 1.3953 1.0867 1.3934 1.0881 1.0862 1.3934 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 8 4 4 9 7 7 8 6 6 9 2 2 4 3 3 5 1 1 4 5 5 15 6 6 16 7 7 17 10 10 15 11 11 14 12 12 17 13 13 16 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 25 8 10 10 9 11 11 8 12 12 9 13 13 4 6 6 5 7 7 4 14 14 15 18 18 16 19 19 17 20 20 15 21 21 14 22 22 17 23 23 16 24 24 96.4655 120.4724 119.9221 119.6055 120.4826 119.9089 119.6086 120.4791 119.9181 119.6028 120.4813 119.9157 119.603 123.633 117.3219 119.045 120.4825 120.4779 119.0396 126.992 113.0287 119.9793 119.9852 121.3324 118.6824 119.9848 121.5984 118.4168 119.9791 121.336 118.6849 120.1051 121.8023 118.0926 120.0994 119.9164 119.9842 120.0981 119.9481 119.9538 120.1042 119.942 119.9538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 25 25 8 8 10 10 5 5 10 10 5 5 8 8 4 4 11 11 4 4 9 9 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 1 1 4 4 5 5 18 18 6 6 19 19 7 7 20 20 10 10 21 21 12 12 23 23 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 10 10 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 4 14 9 11 9 11 2 6 2 6 1 14 1 14 3 7 3 7 15 18 15 18 9 13 9 13 2 4 2 4 16 19 16 19 3 5 3 5 17 20 17 20 15 21 15 21 14 22 14 22 17 23 17 23 16 24 16 24 11 22 11 22 13 24 13 24 39.1079 -140.874 -0.0283 179.9867 179.9802 -0.0047 -179.8418 0.059 0.1496 -179.9496 -179.9762 0.0046 0.0323 -179.9869 -179.9538 -0.0298 0.0312 179.9552 -0.0094 179.9999 -179.9945 0.0148 -0.0277 179.9943 179.9781 0.0 179.8766 -0.0304 -0.1291 179.9639 0.0143 179.9972 -179.98 0.0029 179.9824 0.0583 -0.0395 -179.9636 -0.0143 179.9898 -179.9926 0.0116 179.993 -0.0129 0.0097 -179.9963 0.0237 -179.9967 -179.9853 -0.0057 -0.0143 179.9959 -179.9978 0.0124 0.0144 -179.9932 -179.9897 0.0028 -0.0239 179.9965 179.9819 0.0022 0.0 -179.9925 179.9898 -0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 150 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 25 25 25 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= 7503 NPrTT= 38606 LenC2= 6807 LenP2D= 23001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.29D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01092 0.01355 0.01563 0.01701 0.01779 0.01818 0.01866 0.01881 0.02109 0.02115 0.02119 0.02120 0.02134 0.02146 0.02157 0.02160 0.02166 0.02170 0.02746 0.02849 0.03752 0.03918 0.14168 0.15825 0.15972 0.16000 0.16000 0.16006 0.16034 0.20494 0.20644 0.22006 0.22100 0.22486 0.22661 0.24031 0.24361 0.24590 0.24996 0.25003 0.25078 0.26354 0.30715 0.33284 0.34535 0.34826 0.35156 0.35193 0.35199 0.35202 0.35255 0.35258 0.35637 0.38887 0.40682 0.41707 0.41949 0.43659 0.45439 0.45504 0.45877 0.46028 0.46060 0.46317 0.50006 0.60613 0.88560 1.14529 4.73605 RFO step: Lambda=-2.30301372D-06. 1 2 3 0.00127204 0.00000119 0.00000000 0.00000079 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.35621 3.44252 2.53634 2.40880 2.74180 2.71970 2.75279 2.82779 2.64538 2.69725 2.77136 2.68578 2.81537 2.67398 2.71667 2.68965 2.06802 2.66000 2.06573 2.66255 2.06815 2.63978 2.06815 2.06918 2.68132 2.06902 2.06913 1.47649 2.06433 2.07954 2.13932 2.12599 2.10195 2.05524 2.09835 2.08708 2.09775 2.10287 2.09111 2.08920 2.14035 2.01517 2.12766 2.12132 2.11469 2.04717 2.17579 2.04868 2.05872 2.10260 2.05933 2.12125 2.09589 2.07192 2.11537 2.09919 2.05952 2.12447 2.12442 2.05067 2.10810 2.09914 2.09276 2.09128 2.09886 2.09111 2.09322 2.09423 2.09528 2.09368 -0.00050 3.14074 -0.00094 3.14082 3.14141 -0.00001 -3.13820 0.00306 0.00260 -3.13932 3.14108 -0.00016 0.00029 -3.14095 -3.13958 -0.00172 0.00184 3.13971 0.00011 -3.14133 -3.14131 0.00043 -0.00041 -3.14127 3.14054 -0.00031 3.13886 -0.00243 -0.00209 3.13981 0.00034 -3.14116 3.14129 -0.00021 3.14026 0.00238 -0.00207 -3.13995 0.00006 3.14147 -3.14080 0.00061 -3.14104 0.00055 0.00023 -3.14137 -0.00005 3.14140 3.14139 -0.00035 -0.00012 -3.14154 3.14138 -0.00004 0.00016 -3.14145 -3.14124 0.00034 -0.00012 -3.14157 3.14147 0.00002 -0.00013 3.14147 3.14129 -0.00029 -0.00004 0.00013 0.00036 0.00020 0.00021 0.00002 0.00024 0.00013 0.00008 0.00017 0.00028 0.00000 0.00022 0.00006 0.00001 0.00015 0.00000 0.00008 0.00002 0.00010 0.00001 0.00012 0.00008 0.00003 0.00018 0.00005 0.00004 0.00041 0.00005 0.00012 -0.00017 -0.00003 -0.00006 0.00009 -0.00004 0.00001 0.00004 0.00001 0.00004 -0.00004 -0.00029 0.00029 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00009 -0.00014 -0.00004 0.00009 -0.00004 -0.00002 0.00001 0.00000 -0.00005 0.00004 0.00001 0.00007 -0.00003 -0.00003 0.00006 -0.00004 -0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00025 -0.00027 0.00004 0.00006 0.00002 0.00003 -0.00015 -0.00010 -0.00012 -0.00007 -0.00008 -0.00006 -0.00011 -0.00009 -0.00009 0.00005 -0.00011 0.00004 0.00001 -0.00001 0.00003 0.00000 0.00005 0.00000 0.00007 0.00002 0.00010 0.00005 0.00009 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00005 -0.00010 0.00009 -0.00005 -0.00001 0.00001 -0.00005 -0.00004 0.00007 0.00003 0.00005 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 0.00020 -0.00007 0.00026 0.00008 -0.00010 0.00015 -0.00031 0.00031 0.00009 0.00006 0.00019 -0.00006 0.00010 -0.00005 0.00006 0.00006 0.00002 0.00015 0.00006 0.00018 0.00003 0.00012 0.00003 0.00003 -0.00003 0.00004 0.00003 0.00041 0.00026 -0.00005 -0.00021 0.00008 0.00002 -0.00010 0.00022 0.00002 -0.00025 0.00008 -0.00005 -0.00003 0.00010 0.00029 -0.00040 0.00008 0.00017 -0.00024 0.00011 -0.00033 0.00022 0.00000 -0.00021 0.00021 0.00005 -0.00016 0.00011 0.00006 -0.00017 0.00011 -0.00015 0.00009 0.00006 -0.00004 0.00016 -0.00012 -0.00006 -0.00004 0.00010 -0.00003 -0.00002 0.00004 0.00135 0.00131 -0.00008 0.00004 -0.00014 -0.00001 -0.00161 -0.00015 -0.00155 -0.00009 -0.00059 -0.00056 -0.00065 -0.00062 -0.00134 0.00050 -0.00146 0.00038 0.00047 0.00026 0.00059 0.00039 0.00051 0.00036 0.00023 0.00007 0.00129 -0.00007 0.00158 0.00022 -0.00005 0.00001 -0.00033 -0.00027 0.00112 -0.00071 0.00128 -0.00056 -0.00006 0.00002 -0.00021 -0.00013 0.00073 0.00106 0.00071 0.00103 -0.00034 -0.00048 -0.00013 -0.00026 0.00001 0.00005 -0.00005 -0.00001 0.00002 0.00006 -0.00006 -0.00003 -0.00026 -0.00012 -0.00060 -0.00046 0.00000 -0.00003 -0.00003 -0.00007 -0.00095 0.00273 0.00053 0.00001 0.00066 -0.00016 0.00120 -0.00014 -0.00005 0.00022 0.00022 0.00005 0.00034 0.00014 -0.00002 0.00021 -0.00002 -0.00008 -0.00003 -0.00005 -0.00004 -0.00010 0.00016 0.00003 0.00033 0.00006 0.00005 -0.00004 -0.00043 0.00029 0.00013 -0.00014 -0.00012 0.00026 -0.00045 -0.00004 0.00049 -0.00011 0.00022 -0.00011 -0.00044 -0.00031 0.00075 -0.00012 -0.00024 0.00038 0.00016 0.00061 -0.00078 -0.00011 0.00078 -0.00067 -0.00015 0.00035 -0.00020 -0.00023 0.00043 -0.00019 0.00051 -0.00028 -0.00023 0.00020 -0.00036 0.00016 0.00019 0.00006 -0.00024 0.00002 0.00016 -0.00018 -0.00221 -0.00141 0.00071 0.00066 0.00039 0.00033 -0.00084 -0.00242 -0.00050 -0.00208 0.00113 0.00034 0.00079 -0.00001 -0.00143 0.00137 -0.00138 0.00143 -0.00064 -0.00061 -0.00069 -0.00066 0.00025 -0.00042 0.00089 0.00022 0.00050 0.00198 -0.00014 0.00134 -0.00019 -0.00011 0.00045 0.00053 0.00095 -0.00185 0.00162 -0.00118 -0.00008 0.00006 -0.00074 -0.00060 -0.00146 -0.00216 -0.00073 -0.00142 0.00025 0.00073 0.00023 0.00070 0.00001 -0.00009 -0.00007 -0.00018 -0.00010 0.00000 -0.00024 -0.00014 0.00044 -0.00003 0.00116 0.00069 0.00013 0.00003 0.00024 0.00014 -0.00075 0.00266 0.00079 0.00009 0.00056 -0.00001 0.00088 0.00016 0.00004 0.00027 0.00041 -0.00001 0.00044 0.00008 0.00004 0.00027 -0.00001 0.00007 0.00003 0.00013 -0.00001 0.00002 0.00019 0.00006 0.00029 0.00010 0.00008 0.00037 -0.00017 0.00025 -0.00008 -0.00006 -0.00010 0.00016 -0.00023 -0.00002 0.00025 -0.00003 0.00017 -0.00014 -0.00034 -0.00002 0.00036 -0.00005 -0.00008 0.00013 0.00027 0.00029 -0.00056 -0.00011 0.00057 -0.00046 -0.00010 0.00019 -0.00009 -0.00017 0.00026 -0.00008 0.00036 -0.00019 -0.00017 0.00016 -0.00021 0.00005 0.00013 0.00001 -0.00014 -0.00001 0.00014 -0.00013 -0.00086 -0.00010 0.00063 0.00070 0.00025 0.00032 -0.00245 -0.00257 -0.00205 -0.00217 0.00054 -0.00023 0.00014 -0.00063 -0.00277 0.00187 -0.00284 0.00180 -0.00016 -0.00035 -0.00009 -0.00028 0.00076 -0.00006 0.00112 0.00029 0.00180 0.00191 0.00144 0.00155 -0.00024 -0.00010 0.00012 0.00026 0.00207 -0.00255 0.00289 -0.00173 -0.00014 0.00008 -0.00095 -0.00073 -0.00073 -0.00110 -0.00002 -0.00039 -0.00009 0.00025 0.00010 0.00044 0.00002 -0.00004 -0.00012 -0.00019 -0.00008 0.00006 -0.00031 -0.00017 0.00018 -0.00015 0.00057 0.00023 0.00014 0.00000 0.00020 0.00007 3.35546 3.44518 2.53712 2.40889 2.74236 2.71969 2.75367 2.82795 2.64542 2.69752 2.77177 2.68576 2.81581 2.67406 2.71671 2.68992 2.06801 2.66008 2.06575 2.66268 2.06814 2.63980 2.06833 2.06924 2.68162 2.06912 2.06921 1.47686 2.06416 2.07979 2.13924 2.12593 2.10185 2.05540 2.09812 2.08706 2.09800 2.10284 2.09129 2.08906 2.14001 2.01515 2.12802 2.12127 2.11461 2.04730 2.17606 2.04897 2.05816 2.10250 2.05990 2.12079 2.09580 2.07211 2.11528 2.09902 2.05978 2.12439 2.12477 2.05049 2.10793 2.09930 2.09255 2.09133 2.09899 2.09112 2.09307 2.09422 2.09542 2.09354 -0.00136 3.14064 -0.00031 3.14153 -3.14152 0.00032 -3.14065 0.00049 0.00054 -3.14150 -3.14157 -0.00039 0.00043 -3.14158 3.14083 0.00016 -0.00100 3.14151 -0.00005 3.14151 -3.14141 0.00015 0.00035 -3.14133 -3.14153 -0.00002 3.14065 -0.00052 -0.00065 3.14136 0.00010 -3.14126 3.14141 0.00005 -3.14085 -0.00017 0.00082 3.14150 -0.00007 3.14155 3.14143 -0.00012 3.14141 -0.00055 0.00020 3.14142 -0.00014 -3.14154 3.14148 0.00008 -0.00010 -3.14158 3.14126 -0.00023 0.00008 -3.14139 -3.14155 0.00017 0.00006 3.14146 -3.14115 0.00025 0.00000 3.14148 3.14149 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000406 0.000099 0.007921 0.001272 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.728648e-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 R24 R25 R26 R27 1 1 2 3 4 4 4 5 5 6 6 6 7 7 10 11 11 12 12 13 13 14 14 15 16 16 17 10 25 8 9 5 8 10 9 11 7 8 12 9 13 14 15 18 16 19 17 20 15 21 22 17 23 24 1.776 1.8217 1.3422 1.2747 1.4509 1.4392 1.4567 1.4964 1.3999 1.4273 1.4665 1.4213 1.4898 1.415 1.4376 1.4233 1.0943 1.4076 1.0931 1.409 1.0944 1.3969 1.0944 1.095 1.4189 1.0949 1.0949 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 10 5 5 8 4 4 9 7 7 8 6 6 9 2 2 4 3 3 5 1 1 4 5 5 15 6 6 16 7 7 17 10 10 15 11 11 14 12 12 17 13 13 16 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 25 8 10 10 9 11 11 8 12 12 9 13 13 4 6 6 5 7 7 4 14 14 15 18 18 16 19 19 17 20 20 15 21 21 14 22 22 17 23 23 16 24 24 84.5966 118.2772 119.1489 122.5739 121.8104 120.433 117.7566 120.2265 119.5811 120.1924 120.4856 119.812 119.7024 122.6332 115.4608 121.906 121.5428 121.1627 117.2941 124.6635 117.3806 117.9559 120.4703 117.9908 121.5389 120.0859 118.7122 121.2019 120.2747 118.002 121.7233 121.72 117.4949 120.785 120.272 119.9063 119.8218 120.2559 119.8116 119.9325 119.9905 120.0507 119.9589 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0003|-DE/DX = 0.0003|-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|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 25 25 8 8 10 10 5 5 10 10 5 5 8 8 4 4 11 11 4 4 9 9 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 1 1 4 4 5 5 18 18 6 6 19 19 7 7 20 20 10 10 21 21 12 12 23 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 10 10 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 4 14 9 11 9 11 2 6 2 6 1 14 1 14 3 7 3 7 15 18 15 18 9 13 9 13 2 4 2 4 16 19 16 19 3 5 3 5 17 20 17 20 15 21 15 21 14 22 14 22 17 23 17 23 16 24 16 24 11 22 11 22 13 24 13 -0.0288 179.9511 -0.054 179.956 -180.0103 -0.0003 -179.8058 0.1754 0.1489 -179.8699 -180.0293 -0.0091 0.0164 -179.9634 180.1153 -0.0983 0.1055 179.892 0.0065 180.0151 -179.9839 0.0247 -0.0235 -179.9813 -180.0602 -0.0179 179.8432 -0.1392 -0.12 179.8976 0.0196 -179.9752 179.9829 -0.0118 -180.0764 0.1364 -0.1186 180.0941 0.0036 179.9931 180.0455 0.035 180.0316 0.0316 0.0129 180.0129 -0.0029 -180.0112 179.9882 -0.0201 -0.0069 -179.997 179.9877 -0.0024 0.0092 -179.9916 -179.9799 0.0193 -0.0071 180.0012 -180.0071 0.0012 -0.0076 179.9932 179.9825 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-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 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 0 232.21359999999987 AuxInfo=1/0/N:17,16,15,13,12,11,14,7,6,5,10,4,9,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:25SO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;s6;s2s4s6;s3s5s7;s1s4;s5;s6;s7;s10;s11s14;s12;s13s16;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.822462 0.000000 6.450522 5.341927 0.000000 2.868641 2.383596 3.603005 0.000000 4.137275 3.624385 2.348990 1.396475 0.000000 4.692444 2.310466 3.602896 2.546110 2.903840 0.000000 5.559312 3.576655 2.348986 2.903895 2.546026 1.396361 0.000000 3.216045 1.223602 4.119759 1.477191 2.494891 1.477121 2.494816 0.000000 5.363507 4.117195 1.224859 2.494956 1.477121 2.494891 1.477175 2.894900 0.000000 1.799406 2.853415 4.768440 1.399931 2.420808 3.823777 4.303626 2.486996 3.777633 0.000000 4.583969 4.801247 2.794885 2.420781 1.400087 4.303730 3.823900 3.777659 2.487108 2.792906 0.000000 5.492911 2.733459 4.768415 3.823900 4.303712 1.400070 2.420781 2.487021 3.777689 4.972974 5.703699 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3.444624 2.202922 6.940296 6.415705 0.000000 5.239235 2.391661 5.824891 4.137489 4.931450 2.169713 3.444981 2.701650 4.699902 5.126567 6.314304 1.093136 3.925428 6.488325 6.985454 2.184170 3.449379 7.012058 0.000000 7.745074 5.797598 2.502988 4.975761 4.170543 3.438343 2.157348 4.664576 2.687109 6.408467 5.084265 3.926515 1.094419 7.005036 6.461268 3.452638 2.191927 4.916453 5.019361 0.000000 2.825462 5.044458 6.158592 3.462806 3.931737 5.993019 6.288957 4.703082 5.427047 2.171902 3.443778 7.204238 7.681162 1.094415 2.171183 8.436954 8.647406 4.360566 7.291615 8.098550 0.000000 4.911239 6.249999 4.885365 3.951609 3.438692 6.252385 5.965414 5.389673 4.665554 3.463600 2.186043 7.650407 7.173414 2.161393 1.094965 8.613704 8.407896 2.541715 8.078640 7.250734 2.501600 0.000000 7.636396 4.809379 6.167065 5.958528 6.252749 3.442441 3.926459 4.672036 5.416247 7.211348 7.627040 2.170834 3.439684 8.435995 8.617781 1.094879 2.182285 8.034144 2.518283 4.360409 9.367357 9.666591 0.000000 8.643339 6.094655 4.924002 6.277683 5.976028 3.929946 3.440972 5.396486 4.685348 7.714275 7.159619 3.440979 2.174661 8.647816 8.418286 2.182618 1.094937 7.220914 4.354393 2.532791 9.701036 9.340149 2.512004 0.000000 1.821702 1.092542 6.060465 2.509637 3.949989 3.326023 4.512312 2.006594 4.804248 2.421477 4.904319 3.848428 5.763001 3.831731 4.857818 5.255568 6.071361 5.937194 3.444783 6.663593 4.307996 5.878962 5.895864 7.149781 0.000000 0.7402074 0.3497766 0.2375332 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= 188 188 188 188 188 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7503 NPrTT= 38606 LenC2= 6798 LenP2D= 22903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.30D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1085.57029381832 -1085.52151140101 0.048782417311 -1085.75030338480 -0.228791983782 -1085.76757934151 -0.017275956719 -1085.81960714189 -0.052027800375 -1085.82196551867 -0.002358376778 -1085.82233657507 -0.000371056404 -1085.82238599119 -0.000049416115 -1085.82239527186 -0.000009280673 -1085.82239705471 -0.000001782851 -1085.82247196614 -0.000074911435 -1085.82247207579 -0.000000109642 -1085.82247208000 -0.000000004210 -1085.82247232063 -0.000000240630 -1085.82247233031 -0.000000009684 -1085.82247233085 -0.000000000543 -1085.82247233098 -0.000000000121 -1085.82247233101 -0.000000000034 -1085.82247233098 0.000000000025 -1085.82247233 19 1.082645539063e+03 -4.960051573858e+03 1.586222761061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 402653184 MDV= 223621279 LenX= 223621279 LenY= 223583202 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.91134416e-01 -8.78509018e-02 3.05426725e-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 25 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.022199328 0.007460786 -0.008195964 0.010822973 0.074461171 0.003445985 -0.009487171 -0.068846497 -0.000146653 -0.007951801 0.020777950 0.001728033 0.000312632 -0.010693331 0.000420703 0.003097526 0.000999556 -0.002099403 0.000420794 -0.008094740 -0.000046692 -0.015980129 -0.052094579 -0.000797401 0.004230149 0.041017232 0.000308258 0.014194971 0.010093889 0.002464773 0.000264791 -0.011609865 -0.000152614 -0.006058419 0.010845392 0.000191199 -0.008631936 -0.008965864 0.000216568 0.014221269 -0.008892295 -0.003877872 0.004668719 -0.005884361 -0.001753776 -0.004846444 0.010788814 0.000053737 -0.008195519 -0.009772706 -0.000021742 -0.006664020 -0.003947756 0.000250779 0.006810560 0.003727656 -0.000104071 0.004847817 -0.005814323 0.000009270 0.002204657 0.006025782 0.001213073 0.004793326 -0.003328838 0.000327120 -0.004611203 0.004132832 -0.000028461 -0.005634687 -0.002640755 -0.000016478 -0.015028186 0.010254849 0.006611629 0.074461171 0.015748365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1085.85632455515 -1085.85636903636 -0.000044481206 -1085.85635771179 0.000011324572 -1085.85637057315 -0.000012861362 -1085.85637085311 -0.000000279964 -1085.85637091351 -0.000000060395 -1085.85637092291 -0.000000009400 -1085.85637092574 -0.000000002835 -1085.85637092599 -0.000000000245 -1085.85637092599 0.000000000001 -1085.85637092602 -0.000000000030 -1085.85637093 11 1.081443583563e+03 -4.927490984461e+03 1.570453912037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 402653184 MDV= 223621279 LenX= 223621279 LenY= 223583202 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.065429 -18.818565 -18.767127 -10.022903 -10.004791 -9.971452 -9.954145 -9.953595 -9.946853 -9.946842 -9.939998 -9.939700 -9.939129 -9.937765 -9.936023 -9.935190 -9.933783 -7.667230 -5.689783 -5.682933 -5.679927 -1.006950 -0.960223 -0.824436 -0.810266 -0.754274 -0.733060 -0.717519 -0.708063 -0.665022 -0.627313 -0.606909 -0.596469 -0.557358 -0.550531 -0.513940 -0.500194 -0.489334 -0.447730 -0.444673 -0.439806 -0.430018 -0.416705 -0.408084 -0.401831 -0.382002 -0.374670 -0.370840 -0.359103 -0.358347 -0.351664 -0.332359 -0.331583 -0.329250 -0.312869 -0.278775 -0.273283 -0.257242 -0.256364 -0.224510 -0.211323 -0.202888 -0.158374 -0.106938 -0.071564 -0.059078 -0.013030 -0.005667 0.035016 0.069934 0.080222 0.088360 0.101406 0.110172 0.121981 0.123690 0.126349 0.136818 0.146277 0.161732 0.170459 0.182047 0.184902 0.192038 0.205696 0.210279 0.217305 0.230801 0.235311 0.249698 0.254531 0.259103 0.266422 0.274756 0.286178 0.286333 0.298280 0.303292 0.321361 0.328220 0.332862 0.339907 0.340965 0.345410 0.350158 0.355791 0.360695 0.361759 0.361939 0.370208 0.375173 0.382414 0.392980 0.394792 0.422032 0.422365 0.440373 0.451923 0.455694 0.458175 0.468855 0.469982 0.485667 0.494447 0.511879 0.520445 0.537443 0.541829 0.563551 0.579793 0.585960 0.593592 0.599470 0.607922 0.632051 0.633940 0.667165 0.674857 0.710423 0.721269 0.743946 0.782521 0.804642 0.806061 0.821544 0.839139 0.880085 0.897759 0.905227 0.918359 0.928996 0.960544 0.965499 0.986376 0.992411 0.994506 1.045516 1.073549 1.079962 1.111357 1.130114 1.142610 1.163037 1.180778 1.210847 1.217135 1.238843 1.271269 1.315256 1.435615 1.471882 1.655670 1.756335 5.111066 5.173223 5.197605 7.487154 22.211881 22.420947 22.471240 22.546724 22.552546 22.570127 22.588028 22.626106 22.669799 22.687531 22.701684 22.719127 22.758533 22.766357 41.507287 41.547164 191.745574 121.095913 29.115016 29.117062 15.954379 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S 0.74105 1.22734 0.97808 1.00793 1.06191 0.93400 1.80590 1.79022 1.79954 0.20968 0.21280 0.21229 0.79188 0.58689 0.68966 0.83035 0.35786 0.81337 1.13235 0.85933 0.95258 0.89736 1.22105 1.04644 1.16910 0.34343 0.24038 0.46245 1.13254 0.85914 0.97647 0.87030 1.33983 1.05545 0.96429 0.41854 0.21937 0.35238 1.17424 0.81380 0.73895 0.48430 0.89894 0.90303 0.83008 -0.15259 -0.30332 0.23145 1.17434 0.81372 0.75107 0.49129 0.91874 0.90909 0.77786 -0.06547 -0.30491 0.22706 1.17431 0.81376 0.75191 0.46851 0.90551 0.92753 0.78978 -0.11723 -0.23391 0.22727 1.17434 0.81370 0.75235 0.49369 0.92531 0.91047 0.77433 -0.02828 -0.32323 0.22343 1.17451 0.81361 0.78059 0.39409 0.96888 0.80719 0.72257 0.13886 0.04045 0.18065 1.17454 0.81363 0.78315 0.38880 0.93455 0.86442 0.69405 0.40167 0.07767 0.19021 1.17449 0.81383 0.73945 0.75438 0.91515 0.90077 0.72730 0.16399 0.02155 0.27935 1.17438 0.81396 0.75599 0.58251 0.91705 0.97036 0.72181 0.05597 0.19995 0.20742 1.17439 0.81397 0.75599 0.56267 0.91473 0.96469 0.72938 0.02359 0.20632 0.21678 1.17439 0.81395 0.75633 0.57012 0.91311 0.97038 0.72525 0.05472 0.19523 0.20969 1.17444 0.81400 0.76166 0.52942 0.94192 0.91766 0.73314 0.15908 -0.04388 0.21166 1.17443 0.81409 0.75886 0.53632 0.93696 0.93336 0.73048 0.08004 0.02424 0.23440 1.17443 0.81411 0.75775 0.53926 0.93788 0.92618 0.73570 0.08547 0.01696 0.23500 1.17443 0.81411 0.75815 0.54312 0.94834 0.91679 0.73250 0.13396 -0.03340 0.23461 0.50880 0.19282 0.51041 0.19551 0.50916 0.19449 0.51180 0.22411 0.51402 0.24053 0.51449 0.24232 0.51444 0.24169 0.42056 0.31907 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 25 S O O C C C C C C C C C C C C C C H H H H H H H H -0.050744 -0.324472 -0.188317 0.381113 0.307206 0.292575 0.283883 -0.021412 -0.322680 -0.490255 -0.399392 -0.362509 -0.383172 -0.199105 -0.223162 -0.222735 -0.222608 0.298387 0.294083 0.296351 0.264087 0.245449 0.243188 0.243870 0.260372 0.00000 -8.64029226e-01 -1.83882327e-01 -1.38548930e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1961 -0.4674 -0.0352 2.2456 -85.4947 -113.4426 -108.4007 -13.6489 -0.3621 -0.3341 16.9513 -10.9966 -5.9547 -13.6489 -0.3621 -0.3341 -128.7381 -51.2749 -14.6700 -38.1012 -60.3463 -5.9749 -25.8226 -22.2413 -4.5612 -1.3502 -3398.0646 -1957.7542 -123.2451 -342.9238 -29.7310 -274.4953 -39.2926 -29.9735 -38.1145 -935.2981 -737.5827 -344.3877 -12.1271 -13.9893 -51.1293 0 -1085.8563709 6.103E-9 1.256E-4 12.6029025,-8.1756977,-4.4272048,-10.1476325,-0.2692115,-0.2484141 C01 [X(C14H8O2S1)] -0.8640292 -0.1838823 -0.0138549 @ -0.000030179 -0.000143450 0.000043316 0.000254721 0.000337187 0.000227161 -0.000028310 -0.000187056 -0.000174191 -0.000063455 -0.000033739 -0.000009868 0.000006212 -0.000148535 -0.000095439 -0.000216325 0.000009160 -0.000085694 -0.000144811 0.000061745 -0.000179179 -0.000054911 -0.000185569 -0.000030899 0.000044833 0.000019692 0.000470659 0.000385481 0.000341125 -0.000044657 -0.000124052 -0.000110241 -0.000032547 0.000068990 0.000019813 0.000020818 0.000048660 -0.000140372 -0.000007035 -0.000142108 -0.000009661 0.000026730 0.000100303 -0.000006580 0.000024442 0.000022762 0.000108518 -0.000000070 -0.000066223 -0.000108473 0.000003914 0.000059390 -0.000016852 0.000011966 0.000000464 0.000025745 -0.000002498 -0.000014211 -0.000002829 -0.000003845 0.000075997 0.000026396 -0.000010831 0.000016325 -0.000030184 -0.000008082 -0.000044506 0.000023828 0.000004851 -0.000048027 0.000009057 -0.000003640 -0.000107020 0.000141276 -0.000145384 232.21359999999987 AuxInfo=1/0/N:17,16,15,13,12,11,14,7,6,5,10,4,9,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:25S1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;s6;s2s4s6;s3s5s7;s1s4;s5;s6;s7;s10;s11s14;s12;s13s16;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000022806 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C14H8O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.21359999999987 0 1 AuxInfo=1/0/N:17,16,15,13,12,11,14,7,6,5,10,4,9,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:25S1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;s6;s2s4s6;s3s5s7;s1s4;s5;s6;s7;s10;s11s14;s12;s13s16;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16594.inp" -scrdir="/scratch/" chk=000022806-Freq.chk nprocshared=4 mem=3GB #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 000022806 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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| 0.000480 0.000131 0.009616 0.002039 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.956185e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1189.7371374827 194 452 194 62 62 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 25 25 25 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 0 232.21359999999987 AuxInfo=1/0/N:17,16,15,13,12,11,14,7,6,5,10,4,9,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:25S1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;s6;s2s4s6;s3s5s7;s1s4;s5;s6;s7;s10;s11s14;s12;s13s16;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.849243 0.000000 6.575463 5.535402 0.000000 2.866921 2.440504 3.735304 0.000000 4.184867 3.731365 2.420686 1.450900 0.000000 4.715586 2.375821 3.693665 2.540300 2.901845 0.000000 5.618040 3.688831 2.410354 2.945763 2.550178 1.427322 0.000000 3.251163 1.342172 4.196139 1.439204 2.480904 1.466540 2.509088 0.000000 5.442333 4.260886 1.274680 2.575495 1.496402 2.532674 1.489828 2.921476 0.000000 1.776031 2.948865 4.927686 1.456713 2.507200 3.886510 4.402358 2.539840 3.894749 0.000000 4.643321 4.910283 2.819303 2.474340 1.399873 4.301391 3.819057 3.768114 2.479921 2.870255 0.000000 5.520379 2.758337 4.870937 3.828657 4.322931 1.421251 2.461715 2.503424 3.830345 5.043254 5.722588 0.000000 6.992858 4.834890 2.853922 4.360711 3.850438 2.459202 1.415007 3.802127 2.512162 5.817345 4.989824 2.832421 0.000000 2.751259 4.380232 5.087251 2.480357 2.837354 5.019247 5.221544 3.821716 4.332655 1.437601 2.445749 6.293125 6.604287 0.000000 4.071874 5.172891 4.242582 2.856645 2.450741 5.188754 5.000753 4.294831 3.801497 2.475832 1.423301 6.576292 6.272845 1.396909 0.000000 6.908332 4.165921 5.094437 4.990934 5.186614 2.450937 2.831584 3.792480 4.321384 6.307599 6.550608 1.407614 2.448883 7.470182 7.577372 0.000000 7.548870 5.027067 4.262186 5.207300 4.999024 2.835014 2.449009 4.301554 3.808460 6.635269 6.245594 2.450984 1.408963 7.605845 7.449706 1.418894 0.000000 5.737640 5.848828 2.440058 3.454075 2.143647 4.895888 4.114723 4.623814 2.634802 3.964447 1.094348 6.297180 5.060639 3.444623 2.202921 6.940296 6.415705 0.000000 5.239236 2.391662 5.824890 4.137489 4.931450 2.169713 3.444981 2.701651 4.699902 5.126567 6.314305 1.093136 3.925427 6.488325 6.985454 2.184170 3.449378 7.012058 0.000000 7.745074 5.797598 2.502988 4.975761 4.170543 3.438343 2.157349 4.664577 2.687109 6.408467 5.084265 3.926516 1.094420 7.005036 6.461268 3.452638 2.191928 4.916453 5.019361 0.000000 2.825463 5.044458 6.158592 3.462806 3.931737 5.993020 6.288956 4.703081 5.427046 2.171902 3.443778 7.204237 7.681162 1.094415 2.171183 8.436954 8.647405 4.360565 7.291615 8.098550 0.000000 4.911240 6.249999 4.885365 3.951610 3.438692 6.252386 5.965414 5.389673 4.665554 3.463600 2.186043 7.650407 7.173414 2.161393 1.094965 8.613704 8.407896 2.541715 8.078640 7.250734 2.501600 0.000000 7.636397 4.809379 6.167065 5.958528 6.252749 3.442441 3.926459 4.672037 5.416247 7.211348 7.627041 2.170834 3.439684 8.435996 8.617781 1.094880 2.182285 8.034144 2.518283 4.360409 9.367358 9.666592 0.000000 8.643339 6.094654 4.924001 6.277682 5.976028 3.929946 3.440972 5.396486 4.685348 7.714274 7.159619 3.440979 2.174661 8.647816 8.418286 2.182617 1.094938 7.220914 4.354392 2.532791 9.701035 9.340149 2.512004 0.000000 1.821703 1.092542 6.060465 2.509637 3.949990 3.326023 4.512312 2.006595 4.804248 2.421477 4.904320 3.848427 5.763001 3.831732 4.857819 5.255568 6.071361 5.937194 3.444783 6.663593 4.307997 5.878962 5.895865 7.149780 0.000000 C14H8O2S 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 0 232.21359999999987 AuxInfo=1/0/N:17,16,15,13,12,11,14,7,6,5,10,4,9,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:25S1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;;s6;s2s4s6;s3s5s7;s1s4;s5;s6;s7;s10;s11s14;s12;s13s16;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7402074 0.3497766 0.2375332 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= 7503 NPrTT= 38606 LenC2= 6798 LenP2D= 22903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.30D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1085.63283985255 -1085.12830095815 0.504538894392 -1085.49817258882 -0.369871630671 -1084.06359937077 1.434573218051 -1085.81347889665 -1.749879525876 -1085.80767495512 0.005803941530 -1085.84394410113 -0.036269146014 -1085.85414310457 -0.010199003434 -1085.85603722401 -0.001894119443 -1085.85644910539 -0.000411881378 -1085.85647440946 -0.000025304074 -1085.85647912026 -0.000004710797 -1085.85641189538 0.000067224880 -1085.85641105943 0.000000835948 -1085.85641191819 -0.000000858763 -1085.85641189713 0.000000021068 -1085.85641217947 -0.000000282340 -1085.85641220518 -0.000000025716 -1085.85641220642 -0.000000001239 -1085.85641220656 -0.000000000135 -1085.85641220659 -0.000000000031 -1085.85641220657 0.000000000020 -1085.85641221 22 1.081443111734e+03 -4.927489736403e+03 1.570453074980e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 402653184 MDV= 223620963 LenX= 223620963 LenY= 223582886 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613040. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.05D-14 1.28D-09 XBig12= 3.86D+03 5.76D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.05D-14 1.28D-09 XBig12= 1.22D+03 6.13D+00. 75 vectors produced by pass 2 Test12= 1.05D-14 1.28D-09 XBig12= 5.34D+00 4.52D-01. 75 vectors produced by pass 3 Test12= 1.05D-14 1.28D-09 XBig12= 6.64D-03 9.60D-03. 70 vectors produced by pass 4 Test12= 1.05D-14 1.28D-09 XBig12= 1.88D-06 1.81D-04. 18 vectors produced by pass 5 Test12= 1.05D-14 1.28D-09 XBig12= 1.62D-10 1.23D-06. 2 vectors produced by pass 6 Test12= 1.05D-14 1.28D-09 XBig12= 1.88D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 390 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.398 -6.006 214.668 -0.031 0.010 63.179 1018.837 -149.058 602.676 -0.379 0.026 95.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1460.800S 2017-04-28T09:46:12.000+02:00 -88.06545 -18.81857 -18.76714 -10.02291 -10.00480 -9.97146 -9.95416 -9.95361 -9.94687 -9.94685 -9.94001 -9.93971 -9.93914 -9.93777 -9.93603 -9.93520 -9.93379 -7.66725 -5.68980 -5.68295 -5.67994 -1.00696 -0.96023 -0.82445 -0.81027 -0.75428 -0.73306 -0.71752 -0.70807 -0.66503 -0.62732 -0.60692 -0.59647 -0.55737 -0.55054 -0.51395 -0.50020 -0.48934 -0.44774 -0.44468 -0.43981 -0.43002 -0.41672 -0.40809 -0.40184 -0.38201 -0.37467 -0.37085 -0.35911 -0.35835 -0.35167 -0.33237 -0.33159 -0.32926 -0.31288 -0.27878 -0.27329 -0.25724 -0.25637 -0.22452 -0.21133 -0.20289 -0.15838 -0.10695 -0.07157 -0.05908 -0.01304 -0.00567 0.03500 0.06993 0.08019 0.08834 0.10140 0.11016 0.12196 0.12368 0.12634 0.13682 0.14627 0.16169 0.17044 0.18202 0.18486 0.19200 0.20566 0.21025 0.21728 0.23070 0.23528 0.24967 0.25452 0.25903 0.26644 0.27476 0.28619 0.28626 0.29827 0.30326 0.32137 0.32822 0.33280 0.33989 0.34097 0.34540 0.35013 0.35575 0.36061 0.36171 0.36187 0.37019 0.37513 0.38236 0.39297 0.39476 0.42202 0.42232 0.44035 0.45193 0.45568 0.45816 0.46887 0.46997 0.48567 0.49442 0.51187 0.52043 0.53747 0.54182 0.56357 0.57976 0.58593 0.59359 0.59948 0.60791 0.63205 0.63393 0.66716 0.67484 0.71042 0.72126 0.74394 0.78256 0.80465 0.80609 0.82157 0.83915 0.88007 0.89778 0.90524 0.91836 0.92898 0.96051 0.96540 0.98633 0.99241 0.99447 1.04552 1.07348 1.07993 1.11137 1.13013 1.14260 1.16305 1.18075 1.21085 1.21712 1.23882 1.27125 1.31526 1.43562 1.47189 1.65566 1.75634 5.11105 5.17321 5.19759 7.48714 22.21187 22.42094 22.47123 22.54672 22.55254 22.57012 22.58802 22.62610 22.66979 22.68752 22.70167 22.71912 22.75852 22.76635 41.50728 41.54716 191.74556 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 25 S O O C C C C C C C C C C C C C C H H H H H H H H -0.050589 -0.324486 -0.188282 0.381275 0.307283 0.292656 0.283928 -0.021424 -0.322737 -0.490632 -0.399574 -0.362603 -0.383130 -0.199069 -0.223171 -0.222782 -0.222585 0.298434 0.294104 0.296369 0.264088 0.245456 0.243200 0.243887 0.260383 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 17 S O O C C C C C C C C C C C C C C -0.050589 -0.064103 -0.188282 0.381275 0.307283 0.292656 0.283928 -0.021424 -0.322737 -0.490632 -0.101139 -0.068499 -0.086761 0.065019 0.022285 0.020418 0.021303 0.00000 -8.82401708e-01 4.72438259e-02 -1.91667543e-03 3.29398058e+02 -6.00601415e+00 2.14667649e+02 -3.07845738e-02 1.00787498e-02 6.31793223e+01 -7.5186 0.0013 0.0015 0.0021 2.0822 11.6274 55.1341 79.7527 133.5715 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 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|A|A|A 55.1289 79.7437 133.5709 171.6677 187.4719 207.6899 245.6686 303.0618 329.6270 357.6978 392.2046 412.0889 416.3241 419.1023 462.9578 480.3605 482.0983 522.3397 601.3033 635.0370 647.2000 665.0237 707.5056 731.5734 749.1363 794.3012 803.5060 806.6935 859.7413 879.7648 908.3071 927.4124 949.2158 962.8118 996.9685 1007.5206 1015.5498 1034.2705 1062.3873 1086.3681 1107.2705 1160.8646 1171.7805 1179.2082 1193.0155 1251.3443 1283.6701 1303.9665 1342.2528 1364.6630 1400.9695 1409.7551 1432.2368 1433.3575 1476.6676 1498.9145 1523.5087 1541.8807 1578.7896 1595.2584 1612.6146 1931.3023 3141.2215 3142.6236 3156.6610 3160.2875 3169.1733 3171.8162 3180.3164 6.7367 7.7290 5.4189 6.5390 4.6080 6.6930 5.6696 10.0010 8.6539 8.0850 8.1588 6.7340 4.0531 3.9519 8.2442 3.5926 10.2949 4.8333 6.5727 6.8045 4.2214 6.5982 3.0465 3.8724 7.1118 1.4578 7.6189 1.6126 2.1872 1.1338 5.8787 1.5951 6.9559 1.5441 1.3942 1.4029 1.3776 2.2034 2.0865 2.8743 3.5527 1.9513 1.2304 1.3009 1.8495 1.7358 2.0574 2.4443 3.3176 2.9824 6.3744 6.6170 2.1309 2.8209 2.5781 3.0944 7.1975 7.7842 6.1935 6.4254 7.0618 1.1269 1.0867 1.0871 1.0910 1.0921 1.0962 1.0994 1.0983 0.0121 0.0290 0.0570 0.1135 0.0954 0.1701 0.2016 0.5412 0.5540 0.6095 0.7394 0.6738 0.4139 0.4090 1.0411 0.4884 1.4097 0.7770 1.4002 1.6167 1.0418 1.7193 0.8985 1.2211 2.3515 0.5419 2.8982 0.6183 0.9525 0.5170 2.8576 0.8083 3.6926 0.8434 0.8165 0.8390 0.8371 1.3887 1.3875 1.9987 2.5664 1.5493 0.9953 1.0658 1.5509 1.6014 1.9975 2.4487 3.5216 3.2724 7.3713 7.7482 2.5754 3.4147 3.3122 4.0962 9.8429 10.9035 9.0957 9.6342 10.8200 2.4765 6.3174 6.3257 6.4050 6.4264 6.4870 6.5163 6.5447 5.9700 0.2018 0.6050 0.0039 0.5475 0.9362 0.0539 4.6109 4.0832 0.4828 14.3703 2.3811 0.7720 0.2210 6.3224 2.5115 0.9849 7.9854 1.4797 4.0289 8.0096 0.9693 54.2027 2.2537 1.0041 10.2659 11.3718 74.8105 30.7020 46.0720 3.3829 1.3990 14.1321 2.8468 4.5979 1.4150 0.5590 7.3644 7.5009 1.3818 66.2283 0.2700 3.8981 16.4495 3.7615 2.7093 109.0675 108.3301 15.7012 49.0547 21.4334 35.1552 32.7555 92.5397 27.7229 219.4556 108.9404 91.3921 0.6108 11.5141 2.1807 131.8138 3.5301 6.1750 7.8058 0.5772 13.2333 13.9802 14.3149 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.07 0.00 0.00 0.20 0.00 0.00 0.35 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.11 0.00 0.00 0.16 0.00 0.00 -0.04 0.00 0.00 -0.12 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 -0.23 0.00 0.00 -0.28 0.00 0.00 -0.22 0.00 0.00 -0.19 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 -0.42 0.00 0.00 -0.34 0.00 0.00 -0.27 0.00 0.00 0.20 0.00 0.00 0.27 0.00 0.00 -0.28 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.10 0.00 0.00 -0.16 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.15 0.00 0.00 -0.20 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