Gaussian 09 GINC-KIMIK2067 CBGUSER 000259649 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.0959999999999 0 1 AuxInfo=1/0/N:14,15,12,13,8,10,11,9,6,7,2,4,3,5,1/E:(3,4)(6,7)(9,10)(11,12,13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:23OO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s2s4;s3s5;;s1;s6s9;s7s9;s8s10;s8s11;s8;s1;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25350.inp" -scrdir="/scratch/" chk=000259649.chk nprocshared=4 mem=3GB #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 000259649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 5 6 7 8 8 8 9 9 10 11 12 13 14 14 14 15 15 15 9 15 6 7 6 7 10 11 12 13 14 10 11 12 13 16 17 18 19 20 21 22 23 1.37 1.4624 1.2159 1.2158 1.2163 1.2163 1.485 1.4851 1.4029 1.4029 1.4906 1.4106 1.4106 1.401 1.4009 1.0971 1.097 1.0998 1.0998 1.103 1.0965 1.0965 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 2 2 4 3 3 5 12 12 13 1 1 10 6 6 9 7 7 9 8 8 10 8 8 11 8 8 8 18 18 19 1 1 1 21 21 22 1 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 14 14 14 15 15 15 15 15 15 15 4 10 10 5 11 11 13 14 14 10 11 11 9 12 12 9 13 13 10 16 16 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 116.2222 125.662 116.6635 117.6312 125.6673 116.6671 117.6219 119.3001 120.346 120.3442 120.4451 120.4352 118.4606 121.4955 117.8239 120.6753 121.4858 117.8286 120.6802 120.409 120.2216 119.3663 120.4057 120.2199 119.3714 112.649 112.6505 110.8867 106.5574 106.8613 106.86 109.5318 109.5322 100.9896 113.1228 111.4876 111.4829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 2 2 4 4 3 3 5 5 13 13 14 14 12 12 14 14 12 12 12 13 13 13 1 1 11 11 1 1 10 10 6 6 9 9 7 7 9 9 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 10 11 21 22 23 9 12 9 12 9 13 9 13 10 16 10 16 11 17 11 17 18 19 20 18 19 20 6 12 6 12 7 13 7 13 8 16 8 16 8 17 8 17 94.7362 -94.7109 62.2972 -62.3116 179.9954 136.0049 -43.1605 -46.2526 134.5819 -135.8409 43.3249 46.4246 -134.4096 -0.3243 179.0408 -179.1988 0.1662 0.3213 -179.0443 179.1959 -0.1697 -150.8213 -30.2427 89.4676 30.316 150.8946 -89.3951 -11.3857 167.7562 177.8777 -2.9804 11.3823 -167.76 -177.8802 2.9776 -179.1378 1.4917 1.6895 -177.6809 179.1435 -1.4856 -1.6836 177.6873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5223 LenP2D= 17962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.93D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00493 0.00572 0.00870 0.00890 0.01541 0.01577 0.01638 0.01687 0.02038 0.02054 0.02064 0.02068 0.02263 0.04491 0.07171 0.07329 0.09139 0.09453 0.10169 0.10880 0.13286 0.15761 0.15883 0.15998 0.16000 0.16011 0.16049 0.16157 0.17477 0.22638 0.23515 0.23793 0.24714 0.24897 0.24986 0.24999 0.25120 0.25148 0.29909 0.33145 0.33356 0.33590 0.33699 0.33734 0.33905 0.33919 0.34012 0.34038 0.34116 0.34533 0.36680 0.39496 0.43363 0.43566 0.45217 0.45669 0.46625 0.53266 0.61737 0.64645 0.92030 0.97191 0.97344 RFO step: Lambda=-1.56435313D-07. 1 2 0.00068539 0.00000019 0.00000043 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 2.60907 2.82218 2.44066 2.44065 2.43410 2.43409 2.80345 2.80345 2.66930 2.66932 2.86437 2.70133 2.70134 2.66467 2.66464 2.06830 2.06830 2.08465 2.08464 2.09137 2.08001 2.08000 2.07679 2.10424 2.16611 2.04501 2.07177 2.16612 2.04499 2.07176 2.05211 2.11532 2.11529 2.13054 2.13044 2.00318 2.11217 2.02792 2.14281 2.11215 2.02792 2.14284 2.11264 2.10921 2.06123 2.11262 2.10921 2.06125 1.94680 1.94680 1.93225 1.88757 1.87358 1.87360 1.90764 1.90766 1.81406 1.96910 1.92941 1.92941 1.68021 -1.68066 1.08147 -1.08138 -3.14155 2.58075 -0.53620 -0.58611 2.58013 -2.58079 0.53616 0.58675 -2.57949 -0.01821 3.10739 -3.12777 -0.00218 0.01823 -3.10737 3.12780 0.00219 -2.64308 -0.53022 1.55496 0.53170 2.64456 -1.55345 -0.17038 2.94491 -3.10752 0.00777 0.17040 -2.94490 3.10755 -0.00774 3.12171 -0.00432 0.00524 -3.12079 -3.12177 0.00427 -0.00529 3.12075 -0.00011 -0.00009 -0.00010 -0.00010 -0.00013 -0.00012 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00007 -0.00003 -0.00001 0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00004 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00014 -0.00005 0.00005 0.00005 -0.00002 -0.00002 -0.00010 -0.00011 -0.00004 -0.00004 -0.00002 0.00009 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00031 -0.00009 -0.00003 0.00010 -0.00008 -0.00002 0.00010 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00012 -0.00009 -0.00003 0.00010 -0.00007 -0.00003 0.00004 0.00003 -0.00007 0.00004 0.00003 -0.00007 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00016 0.00010 0.00004 0.00000 0.00002 0.00056 0.00056 -0.00001 -0.00001 -0.00029 -0.00025 -0.00042 -0.00037 0.00006 0.00012 -0.00003 0.00004 -0.00007 -0.00014 0.00002 -0.00005 0.00004 0.00005 0.00005 -0.00005 -0.00004 -0.00004 -0.00026 -0.00026 -0.00020 -0.00020 0.00030 0.00025 0.00024 0.00019 0.00008 0.00001 0.00008 0.00001 -0.00012 -0.00005 -0.00007 0.00000 -0.00015 -0.00025 -0.00016 -0.00016 -0.00018 -0.00018 0.00005 0.00006 0.00000 0.00000 -0.00004 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00002 -0.00003 -0.00003 -0.00002 0.00030 -0.00003 0.00005 -0.00003 -0.00004 0.00006 -0.00003 0.00009 -0.00004 -0.00004 -0.00002 0.00002 0.00003 -0.00013 0.00011 0.00002 -0.00011 0.00011 0.00000 -0.00007 -0.00009 0.00016 -0.00006 -0.00009 0.00016 0.00003 0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00011 0.00010 0.00001 -0.00021 0.00001 0.00001 -0.00007 0.00011 -0.00005 0.00008 0.00002 0.00010 -0.00002 -0.00019 -0.00031 -0.00013 -0.00002 0.00026 0.00037 0.00008 0.00005 -0.00008 -0.00010 -0.00008 -0.00006 0.00007 0.00009 0.00010 0.00009 0.00010 -0.00006 -0.00007 -0.00007 -0.00013 0.00000 -0.00029 -0.00016 0.00013 0.00000 0.00029 0.00016 0.00017 0.00019 0.00005 0.00007 -0.00016 -0.00018 -0.00004 -0.00006 -0.00028 -0.00030 -0.00011 -0.00010 -0.00020 -0.00020 -0.00005 -0.00005 -0.00004 -0.00004 -0.00006 0.00006 0.00005 -0.00005 -0.00004 -0.00003 -0.00004 -0.00006 -0.00006 -0.00003 -0.00005 -0.00005 -0.00002 0.00061 -0.00012 0.00003 0.00007 -0.00012 0.00005 0.00007 0.00008 -0.00004 -0.00004 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 -0.00006 0.00009 -0.00003 -0.00006 0.00009 0.00005 0.00005 -0.00004 -0.00005 -0.00001 0.00000 0.00011 0.00011 -0.00003 -0.00018 0.00001 0.00001 0.00009 0.00021 -0.00001 0.00008 0.00003 0.00066 0.00054 -0.00020 -0.00031 -0.00043 -0.00026 -0.00016 0.00000 0.00014 0.00018 -0.00010 -0.00007 -0.00015 -0.00020 0.00010 0.00005 0.00015 0.00015 0.00015 -0.00011 -0.00011 -0.00011 -0.00038 -0.00026 -0.00049 -0.00036 0.00043 0.00025 0.00053 0.00035 0.00025 0.00021 0.00013 0.00009 -0.00028 -0.00023 -0.00011 -0.00006 2.60879 2.82187 2.44056 2.44055 2.43389 2.43389 2.80340 2.80340 2.66927 2.66928 2.86430 2.70139 2.70140 2.66462 2.66460 2.06827 2.06827 2.08460 2.08459 2.09134 2.07995 2.07995 2.07677 2.10486 2.16599 2.04504 2.07184 2.16600 2.04504 2.07182 2.05220 2.11528 2.11526 2.13054 2.13045 2.00320 2.11217 2.02795 2.14279 2.11213 2.02796 2.14281 2.11261 2.10915 2.06132 2.11259 2.10915 2.06134 1.94684 1.94685 1.93221 1.88752 1.87357 1.87359 1.90775 1.90777 1.81404 1.96892 1.92942 1.92942 1.68031 -1.68045 1.08146 -1.08130 -3.14152 2.58140 -0.53566 -0.58631 2.57981 -2.58122 0.53590 0.58659 -2.57948 -0.01807 3.10757 -3.12788 -0.00224 0.01809 -3.10757 3.12790 0.00224 -2.64293 -0.53007 1.55510 0.53159 2.64445 -1.55356 -0.17076 2.94466 -3.10801 0.00741 0.17082 -2.94465 3.10808 -0.00739 3.12196 -0.00411 0.00536 -3.12070 -3.12204 0.00404 -0.00540 3.12069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000031 0.002702 0.000685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.536159e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 5 6 7 8 8 8 9 9 10 11 12 13 14 14 14 15 15 15 9 15 6 7 6 7 10 11 12 13 14 10 11 12 13 16 17 18 19 20 21 22 23 1.3807 1.4934 1.2915 1.2915 1.2881 1.2881 1.4835 1.4835 1.4125 1.4125 1.5158 1.4295 1.4295 1.4101 1.4101 1.0945 1.0945 1.1032 1.1031 1.1067 1.1007 1.1007 1.099 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 2 2 4 3 3 5 12 12 13 1 1 10 6 6 9 7 7 9 8 8 10 8 8 11 8 8 8 18 18 19 1 1 1 21 21 22 1 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 14 14 14 15 15 15 15 15 15 15 4 10 10 5 11 11 13 14 14 10 11 11 9 12 12 9 13 13 10 16 16 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 120.5644 124.1089 117.1703 118.7036 124.1097 117.1692 118.7029 117.5775 121.199 121.1975 122.071 122.0653 114.7737 121.0187 116.1915 122.7739 121.0172 116.1914 122.7754 121.0453 120.8491 118.0995 121.0441 120.849 118.1007 111.5433 111.5436 110.7097 108.1498 107.3482 107.3493 109.2997 109.301 103.9381 112.821 110.5471 110.5472 -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|-DE/DX = 0.0|-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 15 15 9 9 9 2 2 4 4 3 3 5 5 13 13 14 14 12 12 14 14 12 12 12 13 13 13 1 1 11 11 1 1 10 10 6 6 9 9 7 7 9 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 9 9 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 10 11 21 22 23 9 12 9 12 9 13 9 13 10 16 10 16 11 17 11 17 18 19 20 18 19 20 6 12 6 12 7 13 7 13 8 16 8 16 8 17 8 96.2691 -96.2947 61.9635 -61.9584 -179.9978 147.8658 -30.7221 -33.5817 147.8304 -147.8684 30.7199 33.6181 -147.7936 -1.0432 178.0403 -179.2082 -0.1247 1.0446 -178.0395 179.2097 0.1256 -151.4374 -30.3792 89.0925 30.4641 151.5223 -89.006 -9.7618 168.7311 -178.0479 0.4451 9.7629 -168.7305 178.0498 -0.4436 178.8607 -0.2473 0.3 -178.808 -178.864 0.2446 -0.3029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.0959999999999 AuxInfo=1/0/N:14,15,12,13,8,10,11,9,6,7,2,4,3,5,1/E:(3,4)(6,7)(9,10)(11,12,13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:23OO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s2s4;s3s5;;s1;s6s9;s7s9;s8s10;s8s11;s8;s1;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.871070 0.000000 3.869169 6.773046 0.000000 2.903898 2.163846 6.384027 0.000000 2.905353 6.385665 2.163874 5.327586 0.000000 2.892077 1.215885 5.974161 1.216322 5.328984 0.000000 2.891659 5.974940 1.215850 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2.177722 4.944989 4.110108 4.604024 2.722070 3.424646 1.103145 7.230595 2.552005 3.779771 1.786624 0.000000 6.223361 5.372675 5.371651 6.611761 6.611027 5.429512 5.428779 2.169965 4.920760 4.340691 4.340235 3.074948 3.074322 1.106703 7.396443 3.200940 3.199850 1.780393 1.780401 0.000000 2.128015 5.706482 4.449298 3.899056 2.318528 4.424498 3.207697 5.391385 2.807402 3.938663 3.331422 5.084381 4.628352 6.845994 1.100691 5.975432 5.266171 7.096670 7.324070 7.500802 0.000000 2.128030 4.448822 5.706752 2.317942 3.899553 3.207257 4.424785 5.391372 2.807387 3.331187 3.938834 4.628177 5.084519 6.845984 1.100690 5.265890 5.975656 7.323793 7.096801 7.500932 1.833800 0.000000 2.056403 5.447286 5.447380 3.527556 3.528036 4.283422 4.283503 6.236645 3.337637 4.276377 4.276437 5.638481 5.638523 7.750488 1.098991 6.401371 6.401443 8.197956 8.198011 8.250988 1.807878 1.807878 0.000000 0.7278426 0.5531076 0.3280090 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 5671 NPrTT= 29742 LenC2= 5201 LenP2D= 17805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.07D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -793.615900209962 -793.784941262317 -0.169041052354 -794.025015410093 -0.240074147777 -793.185169322420 0.839846087673 -794.007020743980 -0.821851421560 -794.095633983047 -0.088613239067 -794.097490885877 -0.001856902830 -794.097657307053 -0.000166421176 -794.097666005840 -0.000008698787 -794.097667834198 -0.000001828358 -794.097600530483 0.000067303715 -794.097596497520 0.000004032963 -794.097600941616 -0.000004444096 -794.097600979015 -0.000000037400 -794.097601009477 -0.000000030462 -794.097601010557 -0.000000001080 -794.097601011087 -0.000000000529 -794.097601011171 -0.000000000084 -794.097601011181 -0.000000000010 -794.097601011 19 7.920080833132e+02 -3.896261646605e+03 1.291764284724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35807855e-03 -1.60539157e+00 6.76160676e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000008288 0.002095762 -0.008924356 -0.069977768 -0.040333752 -0.058110658 0.069913117 -0.040176234 -0.058332010 -0.010623663 0.078646868 0.058429890 0.010693993 0.078498753 0.058613951 0.069135700 -0.034621622 -0.002983860 -0.069164742 -0.034634387 -0.002944322 -0.000014828 -0.001589228 0.001646085 -0.000008631 0.002627308 -0.000112100 0.010222174 -0.011562801 -0.000046888 -0.010207094 -0.011565994 -0.000048295 -0.010294366 -0.000028658 0.000577519 0.010298036 -0.000005865 0.000569536 -0.000001944 -0.015700204 0.000723741 -0.000006396 0.017128091 0.000240328 0.000984986 0.001020566 -0.000073203 -0.000970204 0.001009967 -0.000075975 0.003062229 0.000444060 0.000560919 -0.003060373 0.000447615 0.000558048 0.000003694 -0.001397490 -0.002553442 0.001052073 0.002021153 0.002660452 -0.001048618 0.002016504 0.002657710 0.000004337 0.005659585 0.006966930 0.078646868 0.027628866 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -794.128673875530 -794.128686557566 -0.000012682037 -794.128667439036 0.000019118531 -794.128686455656 -0.000019016620 -794.128687800655 -0.000001344999 -794.128687829611 -0.000000028956 -794.128687830601 -0.000000000990 -794.128687833598 -0.000000002997 -794.128687833621 -0.000000000023 -794.128687833608 0.000000000013 -794.128687834 10 7.907692881698e+02 -3.858523927584e+03 1.273946853295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 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 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 -18.819386 -18.819381 -18.817962 -18.817957 -18.812446 -14.230209 -14.230203 -10.030235 -10.002226 -10.002204 -9.968449 -9.962811 -9.962785 -9.952293 -9.926355 -1.128976 -1.128666 -0.993990 -0.972801 -0.971451 -0.848289 -0.786085 -0.764707 -0.690720 -0.677403 -0.664835 -0.632825 -0.558995 -0.557814 -0.513637 -0.508000 -0.489628 -0.488287 -0.483290 -0.474010 -0.460756 -0.448143 -0.443525 -0.425505 -0.408940 -0.403627 -0.386786 -0.376454 -0.367335 -0.362975 -0.322845 -0.294206 -0.286907 -0.285755 -0.277023 -0.271987 -0.264261 -0.250959 -0.249729 -0.248643 -0.155290 -0.151887 -0.080381 -0.074050 -0.001765 0.037529 0.045247 0.061742 0.072789 0.088029 0.100923 0.116310 0.122907 0.129548 0.137981 0.147495 0.147942 0.170599 0.172655 0.175494 0.189852 0.191009 0.205338 0.206860 0.217534 0.239480 0.246861 0.251104 0.253015 0.268149 0.282049 0.289226 0.302884 0.307293 0.319803 0.339456 0.346987 0.353684 0.358232 0.365716 0.377036 0.386837 0.393508 0.397765 0.436519 0.451336 0.481850 0.501093 0.501668 0.520170 0.528344 0.551000 0.555414 0.557930 0.578966 0.589788 0.609588 0.625849 0.632759 0.652747 0.666502 0.678129 0.699743 0.713917 0.768914 0.784198 0.813180 0.815660 0.828854 0.850837 0.858974 0.866610 0.872475 0.910929 0.946276 0.968434 0.974402 0.992556 1.008551 1.049765 1.074750 1.089430 1.095067 1.130938 1.154252 1.209923 1.230724 1.237631 1.281753 1.351641 1.379701 1.530248 1.546451 1.657257 1.702182 1.739722 22.214538 22.503467 22.520621 22.547750 22.592583 22.626167 22.631583 22.736454 31.295620 31.331771 41.432270 41.435272 41.506570 41.525547 41.539889 29.116557 29.116558 29.116773 29.116779 29.117012 22.046702 22.047399 15.956283 15.952400 15.954552 15.955710 15.952216 15.954143 15.958266 15.955797 2.495114 2.499394 2.524945 2.823244 2.831875 1.651767 1.911538 1.730455 1.992854 1.562845 1.896339 1.686830 2.247368 1.879491 2.074449 1.676534 1.902338 1.934954 1.800914 2.014419 2.179962 2.169716 1.751132 1.368709 1.002565 1.318351 1.290356 1.519730 1.242033 1.220656 1.670741 1.474380 2.418387 2.479362 2.361510 2.360460 2.015964 2.372741 2.176959 2.536117 2.427189 2.660630 1.790538 1.934947 2.505219 2.208748 2.401177 3.389386 1.196059 1.532069 1.985161 1.828475 1.403430 1.457791 1.393846 1.343256 1.474534 1.998166 1.187666 2.626549 3.064026 2.031049 1.720687 1.498258 1.625225 2.052817 1.764220 1.740480 1.091977 1.464264 2.194674 1.775456 2.603770 1.394054 2.078977 2.483467 2.471874 1.804193 1.930061 1.622716 2.349278 1.775659 1.594151 1.739844 2.181427 2.402270 1.849144 2.242547 2.130676 2.528579 2.802137 2.555827 2.150123 2.442069 2.599575 2.666769 2.183301 2.395213 2.478883 2.442782 2.627017 2.334169 2.436217 2.191300 2.299791 2.417008 2.245540 2.424995 2.691219 2.615328 2.709163 2.304716 2.856419 2.844075 3.001053 2.825412 2.855997 3.022070 2.825509 2.608431 2.850293 2.788347 3.009409 2.599801 2.751789 2.747283 2.653528 2.666334 3.353851 3.914109 3.299785 4.953904 4.929794 5.305051 5.334203 5.427697 57.410264 57.406010 57.399540 57.411838 57.395951 57.388636 57.398442 57.384821 80.067317 80.066932 105.852264 105.851433 105.842140 105.839323 105.839849 7.907692881698D+02 PT1763.500S 2018-02-20T20:21:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O N N C C C C C C C C H H H H H H H H -0.264598 -0.154370 -0.154213 -0.162683 -0.162681 0.027504 0.027437 0.556392 0.095115 0.290805 0.290870 -0.536655 -0.536383 -0.809990 -0.536025 0.277867 0.277779 0.235531 0.235545 0.251513 0.258254 0.258228 0.234758 0.00000 -14.23021 -14.23020 -10.03024 -10.00223 -10.00220 -9.96845 -9.96281 -9.96279 -9.95229 -9.92636 -1.12898 -1.12867 -0.99399 -0.97280 -0.97145 -0.84829 -0.78609 -0.76471 -0.69072 -0.67740 -0.66483 -0.63282 -0.55900 -0.55781 -0.51364 -0.50800 -0.48963 -0.48829 -0.48329 -0.47401 -0.46076 -0.44814 -0.44352 -0.42550 -0.40894 -0.40363 -0.38679 -0.37645 -0.36733 -0.36297 -0.32285 -0.29421 -0.28691 -0.28576 -0.27702 -0.27199 -0.26426 -0.25096 -0.24973 -0.24864 -0.15529 -0.15189 -0.08038 -0.07405 -0.00177 0.03753 0.04525 0.06174 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13227 0.85949 0.93737 0.90295 1.38434 0.94850 1.10970 0.45954 0.15025 0.37534 1.13278 0.85880 0.99320 0.93161 1.09175 1.17470 1.01459 0.30158 0.36295 0.32851 1.13278 0.85880 0.99320 0.93162 1.09184 1.17461 1.01459 0.30163 0.36294 0.32846 1.13277 0.85881 0.99207 0.93337 1.35037 0.90992 1.02428 0.44108 0.20842 0.33465 1.13277 0.85881 0.99207 0.93336 1.35030 0.91004 1.02422 0.44106 0.20852 0.33457 1.15966 0.83050 0.89332 0.65114 0.98971 0.96026 0.95965 0.16833 0.12658 0.24132 1.15966 0.83050 0.89332 0.65114 0.98971 0.96027 0.95963 0.16837 0.12665 0.24120 1.17440 0.81402 0.75838 0.39302 0.91005 0.91527 0.75476 -0.30700 -0.14025 0.21003 1.17441 0.81390 0.76887 0.33792 0.92811 0.80573 0.80188 0.13999 -0.03680 0.17471 1.17436 0.81389 0.76351 0.37911 0.80255 0.91842 0.85972 -0.10160 -0.17395 0.22924 1.17436 0.81389 0.76351 0.37912 0.80257 0.91841 0.85972 -0.10155 -0.17396 0.22923 1.17438 0.81393 0.75546 0.59989 0.96556 0.90740 0.74083 0.18273 0.17561 0.21121 1.17438 0.81393 0.75546 0.59992 0.96557 0.90740 0.74083 0.18265 0.17549 0.21121 1.17417 0.81434 0.72312 0.73660 0.94634 0.85853 0.93510 0.24499 0.12982 0.22919 1.17441 0.81425 0.75347 0.70101 1.00121 0.80670 0.80841 0.17837 0.12948 0.13906 0.50638 0.20513 0.50638 0.20513 0.50856 0.25577 0.50857 0.25577 0.50469 0.24337 0.50960 0.23769 0.50959 0.23767 0.51283 0.24543 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 O O O O O N N C C C C C C C C H H H H H H H H -0.259742 -0.190463 -0.190460 -0.185739 -0.185720 0.019525 0.019539 0.517313 0.091293 0.334741 0.334698 -0.527017 -0.526828 -0.792205 -0.506367 0.288488 0.288484 0.235668 0.235662 0.251942 0.252716 0.252737 0.241737 0.00000 2.13903694e-04 -1.56595287e+00 7.79556406e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 -3.9803 1.9814 4.4462 -111.1772 -71.2975 -86.2755 -0.0020 0.0027 0.9626 -21.5938 18.2859 3.3079 -0.0020 0.0027 0.9626 0.0417 -1.9236 -21.6987 0.0100 -22.4064 8.0662 -0.0008 10.3659 0.7155 0.0031 -2409.6123 -1566.5429 -172.1379 -0.0139 0.2391 -0.0057 -34.9396 0.1861 -47.8123 -653.3065 -369.4905 -324.4122 -47.2566 0.0538 0.0029 0 -794.1286878 6.979E-9 4.446E-5 -16.0544279,13.5950999,2.459328,-0.0014981,0.0020385,0.7156517 C01 [X(C8H8N2O5)] 0.0002139 -1.5659529 0.7795564 @ 0.000003258 -0.000054834 0.000124255 0.000054755 0.000038050 0.000079392 -0.000058618 0.000053710 0.000055336 -0.000019315 -0.000131977 -0.000028665 0.000007545 -0.000114417 -0.000050997 -0.000007714 0.000095909 -0.000067135 0.000027535 0.000060527 0.000002228 0.000000328 0.000015942 -0.000018713 0.000000278 0.000129967 -0.000067781 -0.000035701 -0.000050444 0.000030116 0.000025306 -0.000038043 0.000005744 -0.000026112 0.000019406 0.000002463 0.000023284 0.000015752 0.000000658 0.000000004 0.000003206 0.000018651 0.000002291 -0.000046175 -0.000090752 0.000018261 -0.000008424 -0.000001798 -0.000019399 -0.000007539 -0.000001227 -0.000020670 0.000003779 -0.000006551 0.000020547 0.000003683 -0.000006742 0.000000180 0.000008041 0.000010750 -0.000025597 0.000006012 0.000004220 0.000029456 0.000007150 0.000004520 0.000000098 -0.000009280 0.000002028 204.0959999999999 AuxInfo=1/0/N:14,15,12,13,8,10,11,9,6,7,2,4,3,5,1/E:(3,4)(6,7)(9,10)(11,12,13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:23OO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s2s4;s3s5;;s1;s6s9;s7s9;s8s10;s8s11;s8;s1;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000259649 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H8N2O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.0959999999999 0 1 AuxInfo=1/0/N:14,15,12,13,8,10,11,9,6,7,2,4,3,5,1/E:(3,4)(6,7)(9,10)(11,12,13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:23OO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s2s4;s3s5;;s1;s6s9;s7s9;s8s10;s8s11;s8;s1;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26012.inp" -scrdir="/scratch/" chk=000259649-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 000259649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 (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| 0.000175 0.000049 0.008802 0.002485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.295603e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.6790908054 166 392 166 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.0959999999999 AuxInfo=1/0/N:14,15,12,13,8,10,11,9,6,7,2,4,3,5,1/E:(3,4)(6,7)(9,10)(11,12,13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:23OO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s2s4;s3s5;;s1;s6s9;s7s9;s8s10;s8s11;s8;s1;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.087575 0.000000 4.087441 6.964414 0.000000 2.812925 2.278811 6.521171 0.000000 2.813138 6.521340 2.278816 5.360649 0.000000 2.936160 1.291542 6.078483 1.288069 5.368010 0.000000 2.936017 6.078481 1.291539 5.367862 1.288068 5.065733 0.000000 4.280430 4.160354 4.160335 4.790038 4.789897 3.776348 3.776338 0.000000 1.380663 3.619491 3.619478 2.920587 2.920714 2.535725 2.535711 2.912381 0.000000 2.458767 2.370397 4.731849 2.386517 4.313373 1.483522 3.794743 2.457229 1.429484 0.000000 2.458704 4.731854 2.370381 4.313315 2.386509 3.794754 1.483522 2.457210 1.429489 2.408196 0.000000 3.749141 2.772758 4.951288 3.566586 5.066751 2.456780 4.274970 1.412534 2.492797 1.410081 2.794078 0.000000 3.749096 4.951312 2.772716 5.066815 3.566428 4.274996 2.456767 1.412545 2.492806 2.794106 1.410065 2.416184 0.000000 5.793697 5.116832 5.116793 6.097628 6.097417 5.004576 5.004553 1.515758 4.428042 3.850722 3.850693 2.551660 2.551650 0.000000 1.493431 4.894302 4.894523 3.002090 3.002586 3.641836 3.642050 5.313908 2.496712 3.444690 3.444822 4.752797 4.752894 6.814623 0.000000 4.605602 2.437262 6.019260 3.792273 6.139713 2.606172 5.368913 2.186024 3.461794 2.154085 3.887716 1.094498 3.421554 2.781938 5.548488 0.000000 4.605540 6.019279 2.437216 6.139780 3.792063 5.368940 2.606177 2.186036 3.461809 3.887745 2.154086 3.421554 1.094499 2.781918 5.548645 4.349464 0.000000 6.305577 6.107516 4.986333 6.862744 6.125367 5.862312 5.031853 2.177722 4.944986 4.603862 4.110293 3.424393 2.722386 1.103149 7.230469 3.779371 2.552623 0.000000 6.305555 4.985705 6.107748 6.125481 6.862893 5.031504 5.862592 2.177722 4.944988 4.110109 4.604024 2.722070 3.424646 1.103145 7.230596 2.552004 3.779771 1.786623 0.000000 6.223362 5.372675 5.371652 6.611762 6.611027 5.429512 5.428779 2.169965 4.920759 4.340691 4.340235 3.074948 3.074323 1.106703 7.396443 3.200940 3.199850 1.780392 1.780401 0.000000 2.128015 5.706481 4.449298 3.899056 2.318528 4.424499 3.207697 5.391385 2.807402 3.938664 3.331423 5.084380 4.628351 6.845993 1.100692 5.975432 5.266171 7.096670 7.324070 7.500802 0.000000 2.128029 4.448821 5.706753 2.317942 3.899553 3.207257 4.424785 5.391373 2.807387 3.331187 3.938834 4.628176 5.084519 6.845984 1.100690 5.265891 5.975656 7.323792 7.096802 7.500933 1.833801 0.000000 2.056402 5.447286 5.447380 3.527556 3.528036 4.283422 4.283503 6.236645 3.337637 4.276377 4.276437 5.638481 5.638523 7.750487 1.098991 6.401371 6.401443 8.197956 8.198011 8.250988 1.807879 1.807877 0.000000 C8H8N2O5 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 0 204.0959999999999 AuxInfo=1/0/N:14,15,12,13,8,10,11,9,6,7,2,4,3,5,1/E:(3,4)(6,7)(9,10)(11,12,13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:23OO1O1O1O1NNC3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s2s4;s3s5;;s1;s6s9;s7s9;s8s10;s8s11;s8;s1;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7278426 0.5531076 0.3280090 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= 5671 NPrTT= 29742 LenC2= 5201 LenP2D= 17805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.07D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -793.604264259707 -793.772816841815 -0.168552582109 -794.016489655827 -0.243672814012 -792.165032055320 1.851457600508 -793.887569806312 -1.722537750992 -794.117981046165 -0.230411239853 -794.125503416721 -0.007522370556 -794.128351981300 -0.002848564579 -794.128701502506 -0.000349521206 -794.128719069545 -0.000017567038 -794.128710740020 0.000008329525 -794.128707722888 0.000003017132 -794.128711028857 -0.000003305969 -794.128711133728 -0.000000104872 -794.128711162554 -0.000000028826 -794.128711171514 -0.000000008960 -794.128711176456 -0.000000004942 -794.128711176584 -0.000000000128 -794.128711176584 0.000000000000 -794.128711176585 -0.000000000001 -794.128711177 20 7.907691029397e+02 -3.858523474655e+03 1.273946569733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 402653184 MDV= 306479066 LenX= 306479066 LenY= 306451069 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406252. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.48D-15 1.39D-09 XBig12= 5.07D+02 1.02D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.48D-15 1.39D-09 XBig12= 7.28D+02 6.16D+00. 69 vectors produced by pass 2 Test12= 8.48D-15 1.39D-09 XBig12= 1.81D+00 1.76D-01. 69 vectors produced by pass 3 Test12= 8.48D-15 1.39D-09 XBig12= 1.18D-03 4.11D-03. 57 vectors produced by pass 4 Test12= 8.48D-15 1.39D-09 XBig12= 4.44D-07 7.02D-05. 17 vectors produced by pass 5 Test12= 8.48D-15 1.39D-09 XBig12= 4.64D-11 6.00D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.39D-09 XBig12= 6.37D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 353 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.468 -0.002 163.961 0.001 -5.827 63.434 333.037 0.003 393.442 0.011 -54.903 127.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1001.300S 2018-02-20T20:25:45.000+01:00 -18.81939 -18.81939 -18.81797 -18.81796 -18.81244 -14.23021 -14.23021 -10.03024 -10.00224 -10.00221 -9.96845 -9.96282 -9.96279 -9.95230 -9.92635 -1.12898 -1.12867 -0.99399 -0.97280 -0.97145 -0.84829 -0.78609 -0.76471 -0.69072 -0.67740 -0.66484 -0.63283 -0.55900 -0.55782 -0.51364 -0.50800 -0.48963 -0.48829 -0.48329 -0.47401 -0.46076 -0.44815 -0.44353 -0.42551 -0.40894 -0.40363 -0.38679 -0.37646 -0.36733 -0.36298 -0.32284 -0.29421 -0.28691 -0.28576 -0.27703 -0.27199 -0.26427 -0.25096 -0.24973 -0.24865 -0.15529 -0.15189 -0.08038 -0.07406 -0.00178 0.03753 0.04525 0.06174 0.07279 0.08802 0.10092 0.11629 0.12291 0.12955 0.13797 0.14748 0.14793 0.17059 0.17265 0.17547 0.18984 0.19097 0.20534 0.20684 0.21752 0.23947 0.24687 0.25109 0.25297 0.26809 0.28204 0.28923 0.30287 0.30725 0.31981 0.33946 0.34696 0.35367 0.35824 0.36574 0.37702 0.38686 0.39352 0.39771 0.43650 0.45135 0.48187 0.50106 0.50165 0.52016 0.52835 0.55099 0.55541 0.55790 0.57898 0.58978 0.60959 0.62585 0.63276 0.65277 0.66651 0.67811 0.69975 0.71390 0.76890 0.78420 0.81316 0.81564 0.82887 0.85085 0.85898 0.86661 0.87247 0.91091 0.94628 0.96842 0.97441 0.99256 1.00854 1.04978 1.07476 1.08944 1.09511 1.13093 1.15422 1.20992 1.23072 1.23762 1.28175 1.35165 1.37970 1.53025 1.54645 1.65727 1.70219 1.73973 22.21453 22.50346 22.52061 22.54774 22.59258 22.62616 22.63158 22.73645 31.29561 31.33176 41.43226 41.43527 41.50657 41.52554 41.53989 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 O O O O O N N C C C C C C C C H H H H H H H H -0.259743 -0.190454 -0.190452 -0.185714 -0.185695 0.019558 0.019570 0.517432 0.091354 0.334541 0.334498 -0.526958 -0.526769 -0.792203 -0.506494 0.288494 0.288490 0.235664 0.235658 0.251936 0.252754 0.252775 0.241757 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 O O O O O N N C C C C C C C C -0.259743 -0.190454 -0.190452 -0.185714 -0.185695 0.019558 0.019570 0.517432 0.091354 0.334541 0.334498 -0.238464 -0.238279 -0.068945 0.240792 0.00000 -2.07740576e-04 1.50562184e+00 8.90224255e-01 1.54467687e+02 -1.78280614e-03 1.63960536e+02 6.81376697e-04 -5.82663454e+00 6.34336457e+01 -39.5163 -2.6916 -0.0007 -0.0004 0.0003 4.4725 5.2551 39.9450 54.9012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -39.4867 39.9225 54.9001 62.9229 100.3351 132.7653 159.3890 173.1062 203.1073 214.6085 223.0569 276.0951 311.9122 345.2772 348.7266 406.2747 446.8612 447.8402 490.3447 566.6869 638.3400 641.4181 678.7267 717.0735 720.0740 734.6060 776.9218 864.1527 899.9510 922.5342 943.5516 949.6457 1012.1552 1051.2630 1096.1131 1101.1703 1147.6170 1199.4779 1201.5127 1216.5170 1237.8494 1250.2293 1352.2324 1366.6671 1367.6601 1404.9313 1412.6359 1418.5826 1465.4910 1467.0290 1468.9828 1474.4590 1475.5235 1556.9192 1617.1625 2986.7486 3017.5522 3070.6515 3099.8268 3137.4718 3151.8226 3163.1442 3165.4681 1.0176 14.0363 6.9739 7.7586 1.0777 4.8182 4.4523 12.5632 3.9364 3.4077 3.7498 6.2128 10.6078 7.6027 6.5272 5.2114 6.1423 6.0162 8.5067 3.0622 5.8937 6.5131 10.7852 7.0223 8.6655 11.4388 5.0355 10.5794 1.5033 8.3690 1.3995 7.2677 1.4084 1.5633 1.2069 2.6543 1.3284 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