Gaussian 09 GINC-KIMIK2034 CBGUSER 000182499 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.26909999999992 0 1 AuxInfo=1/0/N:15,13,14,12,11,9,10,8,7,4,3,6,5,2,1/CRV:1.3,3.3,4.2,5.3,6.3,7.2,8.2,9.2,10.3,11.3,12.3,13.3/rA:25SSC3C3C3C3C2C2C3C2C3C2CC3C3HHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s5;s6;;s7s9;s9;s8;s12;s11;s14;s3;s4;s9;s11;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15767.inp" -scrdir="/scratch/" chk=000182499.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182499 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 6 7 8 9 9 9 11 11 12 13 13 13 14 14 15 15 2 5 6 4 5 16 6 17 7 8 10 12 10 11 18 14 19 13 20 21 22 15 23 24 25 2.0614 1.7628 1.7647 1.4539 1.3468 1.0978 1.3461 1.0975 1.4026 1.4029 1.2121 1.2103 1.41 1.3464 1.0975 1.4645 1.094 1.4302 1.1057 1.1053 1.1053 1.3355 1.094 1.0813 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 5 3 3 6 1 1 3 2 2 4 10 10 11 9 9 14 12 12 12 20 20 21 11 11 15 14 14 24 1 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 11 11 11 13 13 13 13 13 13 14 14 14 15 15 15 5 6 5 16 16 6 17 17 3 7 7 4 8 8 11 18 18 14 19 19 20 21 22 21 22 22 15 23 23 24 25 25 101.2666 101.2409 125.7736 114.7941 119.4289 125.8031 114.8213 119.368 121.9667 112.1661 125.8146 121.9949 111.9098 126.0381 122.768 114.9305 122.3014 122.5336 121.0647 116.4017 111.5534 111.6883 111.6675 107.2162 107.1891 107.2604 122.8198 116.1086 121.0716 123.0174 123.935 113.0476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 5 6 7 8 5 6 7 8 7 8 10 12 7 8 10 12 10 12 9 13 10 12 9 13 16 17 19 17 16 17 19 17 -1 -1 -1 -1 -2 -2 -2 -2 181.1894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.1981 180.6155 179.9053 179.9104 179.7964 179.9622 180.0012 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 5 2 2 1 1 5 5 16 16 4 4 16 16 3 3 17 17 1 1 3 3 2 2 2 4 4 4 10 10 18 18 9 9 19 19 11 11 23 23 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 14 14 14 14 2 5 5 6 6 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 6 3 7 4 8 6 17 6 17 1 7 1 7 2 8 2 8 11 18 11 18 20 21 22 20 21 22 14 19 14 19 15 23 15 23 24 25 24 25 45.9086 -35.2862 147.206 -34.8776 147.716 24.181 -156.8339 -156.4891 22.4959 0.8773 178.0307 -178.4243 -1.2708 0.4092 177.4331 -178.5337 -1.5099 174.2403 -5.8224 -3.2367 176.7006 -10.9145 108.931 -130.7145 171.6884 -68.4661 51.8884 179.9758 -0.0171 0.025 -179.968 179.9582 -0.0496 -0.0486 179.9436 179.9936 0.002 0.0018 -179.9898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 150 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= 7021 NPrTT= 34796 LenC2= 5546 LenP2D= 17421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.21D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00234 0.01193 0.01236 0.01394 0.01534 0.01636 0.01925 0.01950 0.02026 0.02038 0.02109 0.02485 0.02576 0.02788 0.02941 0.02943 0.03506 0.03756 0.03940 0.04023 0.04409 0.05140 0.07359 0.09430 0.10942 0.11150 0.12947 0.15908 0.15992 0.16000 0.16001 0.16002 0.16037 0.16066 0.16242 0.16798 0.17729 0.22022 0.22042 0.22246 0.22336 0.23737 0.24176 0.25111 0.25383 0.28543 0.33085 0.33099 0.33123 0.33910 0.33954 0.33964 0.34355 0.34360 0.35818 0.35944 0.36484 0.37716 0.40868 0.44265 0.44987 0.45279 0.53901 0.54935 0.55939 0.58320 0.99055 1.00277 RFO step: Lambda=-3.48327911D-07. 1 2 3 0.00228969 0.00000370 0.00000000 0.00000167 0.00000034 0.00000034 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 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 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 4.32266 3.52097 3.51251 2.73014 2.62310 2.07496 2.61764 2.07496 2.65650 2.67586 2.36036 2.34524 2.66863 2.61549 2.08079 2.74568 2.07572 2.77128 2.08892 2.09019 2.09007 2.58683 2.07943 2.06874 2.07311 1.70684 1.70977 2.23586 2.02865 2.01807 2.23627 2.02734 2.01847 2.10722 1.98544 2.18577 2.11165 1.98400 2.18311 2.18572 2.03251 2.06495 2.14565 2.08009 2.05745 1.93624 1.94280 1.93882 1.88305 1.88147 1.87887 2.16847 2.03625 2.07846 2.12326 2.12026 2.03967 3.19320 3.20618 3.16946 3.13065 3.16622 3.15771 3.13892 3.13178 0.85771 -0.68233 2.55859 -0.66972 2.56796 0.42629 -2.76827 -2.75438 0.33424 0.06730 3.09755 -3.03541 -0.00517 0.04941 3.08343 -3.03944 -0.00543 2.91989 -0.21514 -0.10698 3.04117 -0.21330 1.87737 -2.30207 3.03432 -1.15820 0.94555 3.13849 -0.00197 -0.00111 -3.14157 3.13926 -0.00103 -0.00345 3.13945 -3.13975 0.00121 0.00051 3.14147 0.00014 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00009 0.00005 0.00001 -0.00005 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00006 -0.00001 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00006 -0.00009 0.00004 0.00003 -0.00008 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00003 -0.00001 -0.00016 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00016 0.00010 0.00010 -0.00007 -0.00007 0.00005 -0.00009 0.00005 -0.00013 -0.00016 -0.00008 -0.00010 -0.00005 -0.00004 0.00000 -0.00001 -0.00001 -0.00008 -0.00002 0.00001 -0.00001 -0.00007 -0.00001 -0.00003 -0.00006 -0.00009 -0.00008 0.00014 0.00003 -0.00017 0.00014 0.00001 -0.00016 -0.00022 -0.00004 0.00020 -0.00024 0.00000 0.00018 -0.00002 0.00003 -0.00001 -0.00004 0.00002 0.00003 -0.00005 0.00008 0.00000 -0.00004 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00006 0.00006 -0.00001 0.00011 0.00017 0.00034 -0.00023 -0.00069 0.00000 -0.00328 0.00028 0.00040 -0.00032 0.00039 -0.00036 0.00029 -0.00026 -0.00050 -0.00041 -0.00065 0.00031 -0.00051 0.00046 -0.00036 0.00035 -0.00039 0.00058 -0.00016 0.00123 -0.00091 0.00060 -0.00153 -0.00067 -0.00072 -0.00069 0.00010 0.00004 0.00008 0.00020 0.00009 0.00015 0.00005 -0.00003 -0.00009 0.00007 0.00002 -0.00007 -0.00001 -0.00002 0.00005 0.00089 -0.00012 -0.00019 0.00000 0.00012 -0.00005 0.00013 -0.00005 0.00014 0.00022 0.00012 0.00013 -0.00010 0.00012 0.00002 -0.00011 0.00001 0.00017 -0.00002 -0.00004 0.00000 0.00017 0.00000 -0.00004 0.00002 -0.00011 -0.00011 -0.00019 0.00011 0.00008 -0.00021 0.00016 0.00006 0.00038 0.00006 -0.00048 0.00053 -0.00003 -0.00046 0.00004 0.00001 -0.00005 0.00004 -0.00008 0.00004 -0.00001 -0.00024 -0.00003 0.00016 0.00012 0.00002 0.00002 0.00007 -0.00009 0.00002 -0.00018 0.00017 -0.00019 -0.00041 0.00009 0.00022 0.00031 -0.00016 -0.00096 -0.00137 -0.00043 -0.00010 0.00040 0.00051 0.00016 0.00006 0.00023 0.00008 0.00025 0.00030 -0.00021 0.00028 -0.00023 -0.00046 -0.00003 -0.00062 -0.00020 -0.00104 -0.00133 -0.00071 -0.00100 0.00156 0.00187 0.00176 0.00074 0.00106 0.00094 0.00017 0.00010 -0.00001 -0.00008 -0.00005 -0.00006 0.00002 0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00105 -0.00002 -0.00009 -0.00006 0.00005 0.00000 0.00004 0.00000 0.00000 0.00006 0.00004 0.00002 -0.00015 0.00008 0.00002 -0.00012 -0.00001 0.00009 -0.00004 -0.00003 -0.00001 0.00010 -0.00001 -0.00007 -0.00004 -0.00020 -0.00019 -0.00005 0.00014 -0.00009 -0.00007 0.00017 -0.00010 0.00015 0.00002 -0.00029 0.00030 -0.00004 -0.00029 0.00002 0.00004 -0.00006 0.00000 -0.00007 0.00007 -0.00006 -0.00016 -0.00003 0.00012 0.00009 0.00007 0.00002 0.00006 -0.00009 -0.00004 -0.00012 0.00016 -0.00008 -0.00023 0.00044 -0.00001 -0.00038 -0.00016 -0.00424 -0.00109 -0.00003 -0.00042 0.00079 0.00015 0.00045 -0.00020 -0.00027 -0.00033 -0.00040 0.00061 -0.00072 0.00074 -0.00059 -0.00011 -0.00042 -0.00004 -0.00036 0.00018 -0.00224 -0.00011 -0.00253 0.00089 0.00115 0.00108 0.00083 0.00110 0.00102 0.00037 0.00019 0.00015 -0.00003 -0.00009 -0.00015 0.00009 0.00003 -0.00009 -0.00005 -0.00003 0.00001 4.32371 3.52095 3.51241 2.73007 2.62314 2.07495 2.61768 2.07496 2.65650 2.67592 2.36040 2.34526 2.66847 2.61557 2.08081 2.74556 2.07571 2.77137 2.08888 2.09016 2.09006 2.58692 2.07942 2.06867 2.07307 1.70663 1.70958 2.23581 2.02879 2.01798 2.23620 2.02752 2.01837 2.10738 1.98546 2.18548 2.11194 1.98396 2.18282 2.18574 2.03255 2.06489 2.14565 2.08002 2.05752 1.93617 1.94264 1.93879 1.88316 1.88157 1.87894 2.16849 2.03632 2.07838 2.12322 2.12014 2.03983 3.19313 3.20594 3.16989 3.13064 3.16584 3.15755 3.13468 3.13068 0.85768 -0.68275 2.55938 -0.66957 2.56841 0.42609 -2.76854 -2.75471 0.33384 0.06792 3.09682 -3.03467 -0.00576 0.04931 3.08301 -3.03948 -0.00579 2.92007 -0.21738 -0.10710 3.03864 -0.21241 1.87852 -2.30099 3.03515 -1.15710 0.94657 3.13886 -0.00178 -0.00097 3.14158 3.13917 -0.00118 -0.00336 3.13947 -3.13984 0.00117 0.00048 3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000033 0.009117 0.002290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.997766e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 5 6 7 8 9 9 9 11 11 12 13 13 13 14 14 15 15 2 5 6 4 5 16 6 17 7 8 10 12 10 11 18 14 19 13 20 21 22 15 23 24 25 2.2875 1.8632 1.8587 1.4447 1.3881 1.098 1.3852 1.098 1.4058 1.416 1.2491 1.241 1.4122 1.3841 1.1011 1.4529 1.0984 1.4665 1.1054 1.1061 1.106 1.3689 1.1004 1.0947 1.097 -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 = -0.0001|-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 = 0.0001|-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 2 1 4 4 5 3 3 6 1 1 3 2 2 4 10 10 11 9 9 14 12 12 12 20 20 21 11 11 15 14 14 24 1 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 11 11 11 13 13 13 13 13 13 14 14 14 15 15 15 5 6 5 16 16 6 17 17 3 7 7 4 8 8 11 18 18 14 19 19 20 21 22 21 22 22 15 23 23 24 25 25 97.7945 97.9625 128.1055 116.2332 115.627 128.1287 116.1583 115.6501 120.735 113.7574 125.2352 120.9884 113.6746 125.083 125.2326 116.4543 118.313 122.9367 119.1803 117.883 110.9383 111.3144 111.0861 107.8906 107.8006 107.6512 124.244 116.6687 119.0872 121.654 121.4817 116.8643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 A33 A34 A35 A36 A37 A38 A39 5 6 7 8 5 6 7 7 8 10 12 7 8 10 10 12 9 13 10 12 9 16 17 19 17 16 17 19 -1 -1 -1 -1 -2 -2 -2 182.9571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 183.7004 181.5966 179.373 181.411 180.9235 179.8467 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 5 2 2 1 1 5 5 16 16 4 4 16 16 3 3 17 17 1 1 3 3 2 2 2 4 4 4 10 10 18 18 9 9 19 19 11 11 23 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 14 14 14 2 5 5 6 6 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 6 3 7 4 8 6 17 6 17 1 7 1 7 2 8 2 8 11 18 11 18 20 21 22 20 21 22 14 19 14 19 15 23 15 23 24 25 24 49.1432 -39.0945 146.5966 -38.3719 147.1334 24.4245 -158.6102 -157.8146 19.1507 3.8563 177.4763 -173.9161 -0.2961 2.8312 176.6675 -174.1472 -0.3109 167.2972 -12.3266 -6.1297 174.2464 -12.221 107.5654 -131.8988 173.8536 -66.36 54.1758 179.822 -0.113 -0.0638 180.0012 179.8664 -0.0588 -0.1978 179.877 -179.8946 0.0696 0.0289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.26909999999992 AuxInfo=1/0/N:15,13,14,12,11,9,10,8,7,4,3,6,5,2,1/CRV:1.3,3.3,4.2,5.3,6.3,7.2,8.2,9.2,10.3,11.3,12.3,13.3/rA:25SSC3C3C3C3C2C2C3C2C3C2CC3C3HHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s5;s6;;s7s9;s9;s8;s12;s11;s14;s3;s4;s9;s11;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.061400 0.000000 2.726783 3.147702 0.000000 3.145974 2.728260 1.453895 0.000000 1.762845 2.962592 1.346782 2.493383 0.000000 2.963427 1.764726 2.493086 1.346072 3.063023 0.000000 2.634507 4.177461 2.447817 3.804181 1.402589 4.458386 0.000000 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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|24 H 1S|2S|25 H 1S|2S 0.74111 1.22722 0.97911 1.00622 1.08433 0.97318 1.79138 1.79720 1.80730 0.21125 0.21080 0.20924 0.61608 0.68819 0.81616 0.40818 0.55252 0.83096 0.74112 1.22722 0.97914 1.00619 1.08520 0.96928 1.79392 1.79734 1.80456 0.21084 0.21065 0.20976 0.64852 0.69211 0.77950 0.50901 0.51345 0.77186 1.17433 0.81405 0.74680 0.52500 0.91655 0.92818 0.78394 0.08539 0.04113 0.22225 1.17432 0.81407 0.74620 0.51188 0.90946 0.91070 0.81147 0.04611 0.08843 0.21040 1.17426 0.81389 0.74379 0.58845 0.90524 0.90105 0.84790 0.05090 -0.10028 0.27388 1.17427 0.81390 0.74594 0.58380 0.92787 0.86800 0.85466 0.09571 -0.06003 0.21852 1.17439 0.81372 0.75174 0.26208 0.96004 0.83278 0.81349 -0.08452 0.22205 0.17341 1.17437 0.81372 0.74679 0.26692 0.95969 0.83279 0.82633 -0.03007 0.16252 0.17736 1.17431 0.81407 0.75328 0.51577 0.90141 0.95457 0.79468 0.06459 0.07044 0.24546 1.17447 0.81373 0.75671 0.31411 0.97304 0.80173 0.80384 -0.04064 0.17892 0.18355 1.17444 0.81398 0.76513 0.50578 0.91605 0.94297 0.74001 0.02451 0.08872 0.22317 1.17450 0.81384 0.75596 0.27859 0.96470 0.80452 0.78703 -0.03276 0.19321 0.18156 1.17413 0.81440 0.72694 0.69916 0.87392 0.94771 0.94628 0.13845 0.21988 0.21807 1.17444 0.81413 0.76676 0.43038 0.91076 0.94784 0.75000 0.00601 0.04449 0.23200 1.17441 0.81423 0.75791 0.58793 0.95231 0.94322 0.73496 0.20262 0.15493 0.27223 0.51044 0.24272 0.51047 0.24278 0.50971 0.24711 0.51477 0.23598 0.50277 0.24031 0.50306 0.24268 0.50275 0.24197 0.51683 0.25869 0.51879 0.25738 0.51923 0.25507 -0.3605 -2.2348 0.2946 2.2828 -60.8660 -96.3593 -108.3268 5.4592 -1.7566 -1.1190 27.6513 -7.8419 -19.8094 5.4592 -1.7566 -1.1190 -45.3318 -50.8667 11.5759 42.2814 -40.0970 3.6217 7.6938 -13.3473 4.5112 1.4856 -7340.1988 -708.5306 -189.6067 237.4998 -61.1477 87.9278 18.0958 8.5376 24.0950 -1666.3163 -1838.2523 -159.6409 -3.8041 -1.1652 49.6600 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.26909999999992 AuxInfo=1/0/N:15,13,14,12,11,9,10,8,7,4,3,6,5,2,1/CRV:1.3,3.3,4.2,5.3,6.3,7.2,8.2,9.2,10.3,11.3,12.3,13.3/rA:25SSC3C3C3C3C2C2C3C2C3C2CC3C3HHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s5;s6;;s7s9;s9;s8;s12;s11;s14;s3;s4;s9;s11;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287452 0.000000 2.835825 3.267014 0.000000 3.266370 2.832832 1.444727 0.000000 1.863217 3.140072 1.388084 2.547377 0.000000 3.140907 1.858739 2.545041 1.385194 3.190155 0.000000 2.749204 4.377955 2.480824 3.843317 1.405758 4.587263 0.000000 4.390855 2.752033 3.849452 2.485671 4.598484 1.416005 5.997123 0.000000 5.047321 6.868207 5.034977 6.453339 4.064590 7.245168 2.660968 8.656693 0.000000 3.777534 5.532950 3.655814 5.058215 2.653811 5.834750 1.249051 7.245342 1.412176 0.000000 6.250203 7.978688 5.752787 7.195014 5.024644 8.146886 3.650210 9.536601 1.384058 2.482939 0.000000 5.533885 3.767349 5.059529 3.657780 5.837982 2.655623 7.237626 1.241046 9.897504 8.486037 10.770504 0.000000 6.930621 5.103569 6.502135 5.082002 7.303069 4.121858 8.703373 2.707493 11.363565 9.951942 12.228973 1.466497 0.000000 7.531221 9.317393 7.202155 8.644632 6.428264 9.574046 5.034224 10.970483 2.492680 3.816170 1.452950 12.206898 13.667794 0.000000 8.736828 10.459306 8.112968 9.544805 7.493947 10.571501 6.136580 11.942578 3.756858 4.976503 2.494662 13.166490 14.614320 1.368891 0.000000 3.824075 4.308643 1.098019 2.166862 2.109701 3.450072 2.678700 4.629255 4.885880 3.629937 5.352087 5.778320 7.171923 6.797714 7.565310 0.000000 4.308909 3.820353 2.166005 1.098023 3.453613 2.107415 4.626394 2.679702 7.130103 5.777867 7.720639 3.633977 4.922585 9.171453 9.960405 2.436297 0.000000 5.253845 7.160076 5.764550 7.132610 4.629898 7.775034 3.291637 9.186841 1.101105 2.142915 2.138615 10.420703 11.881566 2.707855 4.074538 5.766805 7.900598 0.000000 6.403756 7.980979 5.409961 6.829256 4.936181 7.908842 3.682056 9.255748 2.145833 2.741191 1.098422 10.468780 11.906986 2.193250 2.741661 4.825797 7.220313 3.111485 0.000000 7.148455 5.234710 7.120340 5.752373 7.764777 4.619588 9.165074 3.273817 11.811097 10.407923 12.761435 2.128654 1.105409 14.181421 15.191050 7.887263 5.755994 12.243252 12.520026 0.000000 7.611675 5.679582 6.903143 5.494147 7.807092 4.644703 9.182683 3.276005 11.825270 10.420846 12.628348 2.133826 1.106080 14.070870 14.967855 7.465567 5.234649 12.390462 12.250106 1.787889 0.000000 7.393352 5.793140 6.891550 5.456090 7.737519 4.644775 9.131527 3.268146 11.784367 10.375363 12.612261 2.130954 1.106019 14.055140 14.970945 7.516428 5.154467 12.331261 12.253950 1.786818 1.785660 0.000000 7.637987 9.500471 7.701423 9.133134 6.769753 9.948827 5.366097 11.360821 2.705248 4.117110 2.181080 12.601772 14.067982 1.100388 2.132903 7.431051 9.754429 2.452695 3.142169 14.508752 14.516277 14.483832 0.000000 9.677897 11.439775 9.179856 10.615720 8.513167 11.618615 7.136928 12.998360 4.646957 5.943608 3.488918 14.226420 15.678306 2.155262 1.094729 8.652805 11.047819 4.777883 3.832174 16.237220 16.039776 16.040863 2.478514 0.000000 8.909887 10.525633 7.936852 9.335932 7.498068 10.454005 6.216878 11.784574 4.149692 5.168361 2.772140 12.986018 14.411226 2.155422 1.097040 7.264097 9.640106 4.702803 2.563765 15.054758 14.714791 14.735084 3.119854 1.867434 0.000000 1.7761979 0.1306143 0.1232758 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= 172 172 172 172 172 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 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= 7021 NPrTT= 34796 LenC2= 5453 LenP2D= 17121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.30D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1296.12618770372 -1295.92257696640 0.203610737319 -1295.33302019970 0.589556766702 -1296.34949251723 -1.016472317529 -1296.42395357106 -0.074461053824 -1296.42701876918 -0.003065198123 -1296.43187239633 -0.004853627148 -1296.43230343717 -0.000431040841 -1296.43241915633 -0.000115719166 -1296.43244918418 -0.000030027845 -1296.43245614436 -0.000006960178 -1296.43245842492 -0.000002280567 -1296.43245507291 0.000003352010 -1296.43245505594 0.000000016978 -1296.43245489043 0.000000165508 -1296.43245537693 -0.000000486500 -1296.43245540001 -0.000000023079 -1296.43245540132 -0.000000001309 -1296.43245540136 -0.000000000047 -1296.43245540140 -0.000000000033 -1296.43245540140 -0.000000000007 -1296.43245540 21 1.292836765998e+03 -5.000128794058e+03 1.437497378740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41837403e-01 -8.79249547e-01 1.15885863e-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 16 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.038213863 0.049059746 0.043926960 -0.046938945 0.021918511 -0.054489459 -0.018544358 -0.033881776 -0.001030572 0.024776958 -0.025436462 0.010833410 0.033455143 0.000489728 -0.008154297 -0.026692289 -0.003410974 0.007638821 -0.051349241 -0.013093217 0.002253821 0.039989156 -0.003782008 0.001117845 -0.024675297 0.020798502 0.000672667 0.053176388 0.008229482 -0.002048137 0.033260832 -0.015964457 -0.000889612 -0.030926484 -0.002438506 0.000499948 -0.024576095 -0.001070351 0.000452818 -0.028334479 0.016164450 0.000695162 0.024192892 -0.018001816 -0.000583425 0.003012707 0.003020538 0.001215819 -0.003538424 0.001455813 -0.002028083 0.005427242 -0.000107414 -0.000399808 -0.002999655 -0.001577577 0.000187951 -0.000288977 0.000259757 0.000003896 -0.000615140 -0.000830870 -0.000380670 -0.000319894 -0.000506793 0.000623923 0.002630287 0.003018918 -0.000203567 0.009830024 0.005171526 -0.000586580 -0.008166213 -0.009484749 0.000671168 0.054489459 0.019980483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1296.46623844703 -1296.46628150011 -0.000043053087 -1296.46628026419 0.000001235924 -1296.46628180478 -0.000001540595 -1296.46629531770 -0.000013512920 -1296.46629511925 0.000000198449 -1296.46629516136 -0.000000042103 -1296.46629550906 -0.000000347698 -1296.46629555641 -0.000000047356 -1296.46629555692 -0.000000000513 -1296.46629555698 -0.000000000059 -1296.46629555706 -0.000000000080 -1296.46629555709 -0.000000000030 -1296.46629556 13 1.291448321673e+03 -4.937952835385e+03 1.407288359431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -88.116647 -88.115866 -9.965468 -9.965370 -9.936208 -9.931283 -9.930351 -9.929584 -9.927847 -9.927211 -9.927114 -9.925746 -9.922468 -9.921475 -9.910147 -7.715738 -7.714920 -5.740171 -5.739418 -5.735033 -5.734337 -5.723626 -5.722637 -0.789232 -0.757451 -0.747069 -0.718074 -0.705058 -0.697479 -0.668880 -0.646512 -0.604233 -0.596472 -0.568663 -0.513754 -0.509305 -0.477185 -0.454234 -0.433109 -0.428545 -0.425772 -0.399956 -0.395576 -0.394900 -0.372984 -0.363848 -0.354856 -0.348589 -0.328912 -0.322846 -0.320615 -0.311929 -0.291072 -0.263450 -0.249608 -0.244604 -0.238412 -0.225670 -0.202299 -0.173214 -0.131130 -0.097932 -0.066240 -0.032043 -0.022041 -0.009609 0.016990 0.034018 0.053974 0.070071 0.072944 0.090956 0.102993 0.107409 0.108098 0.122879 0.126696 0.133823 0.154190 0.169986 0.172539 0.178416 0.181014 0.193863 0.198250 0.204532 0.213237 0.225504 0.233988 0.234768 0.252120 0.254593 0.268093 0.274530 0.279238 0.286294 0.290082 0.293810 0.304944 0.314797 0.316155 0.323416 0.333876 0.335927 0.351247 0.357057 0.380677 0.384757 0.386938 0.405577 0.414703 0.422050 0.429313 0.440499 0.448911 0.458625 0.464462 0.466710 0.475882 0.490507 0.499243 0.504828 0.530458 0.539788 0.547682 0.564132 0.568714 0.571621 0.591438 0.603443 0.613429 0.616710 0.650877 0.663544 0.719376 0.746411 0.782329 0.790603 0.816576 0.850931 0.857083 0.870473 0.885384 0.895760 0.907749 0.926848 0.972076 0.983020 1.002999 1.029062 1.034739 1.069715 1.075338 1.108512 1.150123 1.167199 1.175871 1.205826 1.234901 1.264713 1.330036 1.340414 1.378841 5.080052 5.088161 5.124315 5.126715 5.148933 5.207092 7.367611 7.419787 22.248714 22.361893 22.410432 22.490943 22.532573 22.576922 22.618411 22.658616 22.685051 22.717385 22.742167 22.804008 22.826742 191.608391 191.656965 121.096219 121.096229 15.955874 15.955847 15.955578 15.953194 15.948638 15.956778 15.955195 15.955350 15.955700 15.955313 15.956467 15.952486 15.956784 18.395289 18.395334 17.454670 17.454638 17.461739 17.461663 17.477468 17.477707 1.688945 1.617994 1.682134 1.633116 1.653479 2.052368 1.698587 1.782467 2.190665 1.703816 1.659023 1.378647 1.598666 1.300862 1.355649 1.112152 1.363649 1.438519 1.532876 0.958053 0.972627 1.409376 1.179205 1.590347 1.177356 1.304781 1.151258 1.527949 1.364825 1.438942 1.183486 1.329327 1.316190 1.702470 1.300000 1.607305 1.582889 1.915189 1.872176 1.580018 1.981964 1.902233 1.517007 1.424271 1.721960 1.947325 1.163515 1.602624 0.980997 1.448982 1.116742 1.622787 1.170666 1.113120 1.206872 1.282709 1.165222 1.315650 1.169384 1.137542 1.409593 1.410643 1.368670 1.637024 1.203174 1.195416 1.211194 1.179741 1.221642 1.532038 1.319452 1.340879 1.346412 1.283333 1.452288 1.574406 1.511829 1.441130 1.574414 1.528096 1.696686 1.333347 1.460836 1.679254 1.802772 1.647517 1.601682 1.783446 1.474979 1.866394 1.846886 1.846731 2.120293 2.216567 2.355796 2.204674 2.204621 1.811601 2.167045 1.978333 2.793497 1.951532 1.935568 2.793916 2.301233 2.166677 2.108111 2.672834 2.421287 2.194276 2.284875 2.466160 2.053993 2.517114 2.462215 2.414504 3.031654 2.944340 2.995133 3.050712 3.328152 3.281065 3.633520 3.207776 3.076478 3.109623 2.516063 2.549304 3.357392 3.047693 3.470726 3.321127 2.742739 2.813406 3.250292 2.605574 2.912895 2.788204 2.729109 2.841520 13.829746 13.836923 13.880237 13.882453 13.827111 13.896523 29.730038 29.712785 57.393036 57.384869 57.394219 57.398834 57.394704 57.393565 57.386796 57.394099 57.389656 57.388631 57.391729 57.436815 57.434815 495.178457 495.231607 1.291448321673D+03 PT1366.200S 2017-10-17T02:49:10.000+02:00 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 24 25 S S C C C C C C C C C C C C C H H H H H H H H H H 0.049594 0.050337 -0.237619 -0.223045 -0.199100 -0.222647 0.080825 0.069580 -0.288583 0.040543 -0.194756 0.078862 -0.758924 -0.076815 -0.594749 0.246842 0.246756 0.243180 0.249248 0.256921 0.254257 0.255280 0.224480 0.223830 0.225703 0.00000 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0.53046 0.53979 0.54768 0.56413 0.56871 0.57162 0.59144 0.60344 0.61343 0.61671 0.65088 0.66354 0.71938 0.74641 0.78233 0.79060 0.81658 0.85093 0.85708 0.87047 0.88538 0.89576 0.90775 0.92685 0.97208 0.98302 1.00300 1.02906 1.03474 1.06972 1.07534 1.10851 1.15012 1.16720 1.17587 1.20583 1.23490 1.26471 1.33004 1.34041 1.37884 5.08005 5.08816 5.12431 5.12672 5.14893 5.20709 7.36761 7.41979 22.24871 22.36189 22.41043 22.49094 22.53257 22.57692 22.61841 22.65862 22.68505 22.71739 22.74217 22.80401 22.82674 191.60839 191.65697 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 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 -88.11665 -88.11587 -9.96547 -9.96537 -9.93621 -9.93128 -9.93035 -9.92958 -9.92785 -9.92721 -9.92711 -9.92575 -9.92247 -9.92147 -9.91015 -7.71574 -7.71492 -5.74017 -5.73942 -5.73503 -5.73434 -5.72363 -5.72264 -0.78923 -0.75745 -0.74707 -0.71807 -0.70506 -0.69748 -0.66888 -0.64651 -0.60423 -0.59647 -0.56866 -0.51375 -0.50931 -0.47718 -0.45423 -0.43311 -0.42854 -0.42577 -0.39996 -0.39558 -0.39490 -0.37298 -0.36385 -0.35486 -0.34859 -0.32891 -0.32285 -0.32061 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0.76631 0.44511 0.90867 0.93905 0.74585 -0.00318 0.04704 0.23913 1.17446 0.81427 0.75747 0.60553 0.94043 0.93006 0.72558 0.19210 0.15836 0.27791 0.51003 0.25226 0.50998 0.25232 0.50794 0.25714 0.51280 0.24060 0.50287 0.23940 0.50295 0.24238 0.50263 0.24143 0.51432 0.26699 0.51226 0.26683 0.51209 0.26765 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 S C C C C C C C C C C C C C H H H H H H H H H H 0.039447 0.038567 -0.204062 -0.182266 -0.215896 -0.231575 0.080999 0.071301 -0.274143 0.038325 -0.200015 0.050766 -0.743789 -0.076624 -0.576168 0.237710 0.237695 0.234918 0.246601 0.257726 0.254670 0.255948 0.218690 0.220912 0.220263 0.00000 -1.70199181e-01 -9.09690309e-01 1.01985157e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4326 -2.3122 0.2592 2.3666 -57.1550 -96.9201 -109.1325 6.3811 -1.2683 -1.1057 30.5809 -9.1842 -21.3966 6.3811 -1.2683 -1.1057 -56.1303 -60.9221 10.4353 42.4560 -47.0823 3.4482 8.0398 -15.9873 4.4011 1.1675 -7483.6533 -780.0812 -201.9076 329.8527 -64.6421 118.8737 18.5750 9.7227 21.7608 -1769.0949 -1945.9140 -172.6374 -17.8652 2.3972 60.7652 0 -1296.4662956 5.713E-9 5.576E-5 22.7361155,-6.8282433,-15.9078722,4.7442006,-0.9429533,-0.8220517 C01 [X(C13H10S2)] -0.1701992 -0.9096903 0.1019852 @ 0.000108664 0.000011400 0.000118506 -0.000121725 -0.000025928 -0.000076079 -0.000014012 -0.000056952 -0.000010191 0.000016042 -0.000052059 0.000025468 -0.000010989 0.000114436 -0.000096304 0.000038955 0.000095634 0.000005851 -0.000031493 -0.000058450 -0.000020227 -0.000009919 -0.000033982 0.000005319 -0.000137427 0.000021372 -0.000080915 0.000115507 0.000000823 0.000183895 0.000095160 -0.000039690 -0.000024597 0.000048224 -0.000002188 -0.000032700 -0.000105485 0.000008073 0.000018622 -0.000111522 0.000046230 0.000025306 0.000110483 -0.000077120 0.000000169 0.000018018 0.000009667 -0.000004762 -0.000025150 0.000006410 -0.000005559 0.000010865 0.000004038 -0.000004884 -0.000009933 0.000007026 -0.000010853 0.000026059 -0.000006368 0.000003637 0.000025980 0.000003813 0.000000552 0.000014054 -0.000001202 -0.000005242 0.000010683 -0.000012927 0.000003310 -0.000043949 0.000007636 -0.000007664 -0.000017089 0.000030310 -0.000010660 220.26909999999992 AuxInfo=1/0/N:15,13,14,12,11,9,10,8,7,4,3,6,5,2,1/CRV:1.3,3.3,4.2,5.3,6.3,7.2,8.2,9.2,10.3,11.3,12.3,13.3/rA:25SSC3C3C3C3C2C2C3C2C3C2CC3C3HHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s5;s6;;s7s9;s9;s8;s12;s11;s14;s3;s4;s9;s11;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000182499 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H10S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.26909999999992 0 1 AuxInfo=1/0/N:15,13,14,12,11,9,10,8,7,4,3,6,5,2,1/CRV:1.3,3.3,4.2,5.3,6.3,7.2,8.2,9.2,10.3,11.3,12.3,13.3/rA:25SSC3C3C3C3C2C2C3C2C3C2CC3C3HHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s5;s6;;s7s9;s9;s8;s12;s11;s14;s3;s4;s9;s11;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7018.inp" -scrdir="/scratch/" chk=000182499-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 000182499 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000063 0.051471 0.015462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.135391e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 942.7498958752 186 424 186 60 60 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 0 220.26909999999992 AuxInfo=1/0/N:15,13,14,12,11,9,10,8,7,4,3,6,5,2,1/CRV:1.3,3.3,4.2,5.3,6.3,7.2,8.2,9.2,10.3,11.3,12.3,13.3/rA:25SSC3C3C3C3C2C2C3C2C3C2CC3C3HHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s5;s6;;s7s9;s9;s8;s12;s11;s14;s3;s4;s9;s11;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287451 0.000000 2.835825 3.267013 0.000000 3.266370 2.832831 1.444726 0.000000 1.863216 3.140071 1.388085 2.547377 0.000000 3.140907 1.858739 2.545041 1.385195 3.190155 0.000000 2.749205 4.377955 2.480825 3.843317 1.405759 4.587264 0.000000 4.390855 2.752033 3.849452 2.485672 4.598484 1.416005 5.997123 0.000000 5.047321 6.868206 5.034977 6.453339 4.064589 7.245168 2.660967 8.656693 0.000000 3.777534 5.532950 3.655815 5.058215 2.653812 5.834751 1.249051 7.245343 1.412175 0.000000 6.250203 7.978687 5.752787 7.195014 5.024645 8.146886 3.650210 9.536601 1.384059 2.482938 0.000000 5.533884 3.767349 5.059528 3.657780 5.837981 2.655622 7.237626 1.241046 9.897503 8.486037 10.770503 0.000000 6.930621 5.103569 6.502134 5.082002 7.303068 4.121858 8.703373 2.707493 11.363565 9.951942 12.228972 1.466497 0.000000 7.531221 9.317392 7.202155 8.644631 6.428264 9.574045 5.034223 10.970483 2.492680 3.816169 1.452950 12.206897 13.667793 0.000000 8.736828 10.459305 8.112969 9.544805 7.493948 10.571502 6.136580 11.942578 3.756859 4.976503 2.494662 13.166490 14.614320 1.368891 0.000000 3.824075 4.308642 1.098020 2.166861 2.109702 3.450072 2.678700 4.629256 4.885880 3.629938 5.352087 5.778320 7.171922 6.797714 7.565311 0.000000 4.308909 3.820353 2.166005 1.098023 3.453613 2.107416 4.626394 2.679703 7.130103 5.777868 7.720639 3.633977 4.922585 9.171452 9.960405 2.436297 0.000000 5.253845 7.160075 5.764550 7.132610 4.629898 7.775034 3.291637 9.186841 1.101104 2.142915 2.138615 10.420703 11.881566 2.707855 4.074538 5.766805 7.900598 0.000000 6.403757 7.980979 5.409962 6.829256 4.936182 7.908843 3.682056 9.255748 2.145834 2.741191 1.098422 10.468780 11.906986 2.193249 2.741661 4.825798 7.220314 3.111484 0.000000 7.148455 5.234710 7.120340 5.752373 7.764777 4.619588 9.165074 3.273817 11.811097 10.407923 12.761435 2.128654 1.105408 14.181421 15.191051 7.887263 5.755994 12.243252 12.520026 0.000000 7.611674 5.679581 6.903142 5.494147 7.807092 4.644702 9.182683 3.276004 11.825270 10.420847 12.628347 2.133826 1.106080 14.070869 14.967855 7.465566 5.234648 12.390462 12.250106 1.787889 0.000000 7.393351 5.793140 6.891549 5.456090 7.737519 4.644775 9.131526 3.268146 11.784367 10.375363 12.612261 2.130954 1.106020 14.055140 14.970945 7.516428 5.154467 12.331261 12.253950 1.786818 1.785660 0.000000 7.637987 9.500471 7.701424 9.133133 6.769753 9.948826 5.366096 11.360821 2.705249 4.117109 2.181080 12.601772 14.067981 1.100388 2.132903 7.431051 9.754429 2.452694 3.142168 14.508752 14.516276 14.483831 0.000000 9.677897 11.439775 9.179856 10.615719 8.513167 11.618615 7.136928 12.998360 4.646957 5.943607 3.488918 14.226419 15.678305 2.155262 1.094729 8.652805 11.047819 4.777882 3.832173 16.237220 16.039776 16.040862 2.478514 0.000000 8.909887 10.525633 7.936852 9.335932 7.498069 10.454005 6.216878 11.784575 4.149693 5.168361 2.772141 12.986018 14.411226 2.155422 1.097041 7.264097 9.640107 4.702803 2.563764 15.054758 14.714791 14.735085 3.119854 1.867433 0.000000 C13H10S2 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 0 220.26909999999992 AuxInfo=1/0/N:15,13,14,12,11,9,10,8,7,4,3,6,5,2,1/CRV:1.3,3.3,4.2,5.3,6.3,7.2,8.2,9.2,10.3,11.3,12.3,13.3/rA:25SSC3C3C3C3C2C2C3C2C3C2CC3C3HHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s5;s6;;s7s9;s9;s8;s12;s11;s14;s3;s4;s9;s11;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7761983 0.1306143 0.1232758 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= 7021 NPrTT= 34796 LenC2= 5453 LenP2D= 17121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.30D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 172 172 172 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1296.18094088838 -1295.96942932679 0.211511561588 -1295.33078811387 0.638641212920 -1296.39065295779 -1.059864843926 -1296.43816711616 -0.047514158367 -1296.44888871551 -0.010721599354 -1296.46525929960 -0.016370584081 -1296.46608204273 -0.000822743135 -1296.46621580303 -0.000133760296 -1296.46623288681 -0.000017083787 -1296.46623592673 -0.000003039921 -1296.46623889785 -0.000002971116 -1296.46629895139 -0.000060053541 -1296.46629775714 0.000001194251 -1296.46629916873 -0.000001411586 -1296.46629915704 0.000000011684 -1296.46629922052 -0.000000063476 -1296.46629923072 -0.000000010205 -1296.46629923089 -0.000000000164 -1296.46629923093 -0.000000000042 -1296.46629923095 -0.000000000018 -1296.46629923 21 1.291448296527e+03 -4.937952859775e+03 1.407288368142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509356. 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= 17391 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= 9.69D-15 1.28D-09 XBig12= 7.61D+03 6.75D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.69D-15 1.28D-09 XBig12= 1.83D+03 8.65D+00. 75 vectors produced by pass 2 Test12= 9.69D-15 1.28D-09 XBig12= 1.07D+01 3.30D-01. 75 vectors produced by pass 3 Test12= 9.69D-15 1.28D-09 XBig12= 5.02D-03 7.19D-03. 61 vectors produced by pass 4 Test12= 9.69D-15 1.28D-09 XBig12= 1.19D-06 1.00D-04. 12 vectors produced by pass 5 Test12= 9.69D-15 1.28D-09 XBig12= 1.84D-10 1.28D-06. 3 vectors produced by pass 6 Test12= 9.69D-15 1.28D-09 XBig12= 2.45D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 376 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 316.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 716.531 7.602 152.227 2.583 0.169 79.228 1984.751 18.326 323.816 41.242 -3.336 135.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT830.400S 2017-10-17T02:52:41.000+02:00 -88.11665 -88.11586 -9.96547 -9.96537 -9.93621 -9.93128 -9.93035 -9.92958 -9.92785 -9.92721 -9.92711 -9.92575 -9.92247 -9.92147 -9.91015 -7.71574 -7.71492 -5.74017 -5.73942 -5.73504 -5.73434 -5.72363 -5.72264 -0.78923 -0.75745 -0.74707 -0.71807 -0.70506 -0.69748 -0.66888 -0.64651 -0.60423 -0.59647 -0.56866 -0.51375 -0.50931 -0.47719 -0.45423 -0.43311 -0.42854 -0.42577 -0.39996 -0.39557 -0.39490 -0.37298 -0.36385 -0.35486 -0.34859 -0.32891 -0.32285 -0.32061 -0.31193 -0.29107 -0.26345 -0.24961 -0.24460 -0.23841 -0.22567 -0.20230 -0.17321 -0.13113 -0.09793 -0.06624 -0.03204 -0.02204 -0.00961 0.01698 0.03402 0.05397 0.07007 0.07295 0.09095 0.10299 0.10741 0.10809 0.12288 0.12669 0.13382 0.15419 0.16999 0.17254 0.17842 0.18102 0.19386 0.19825 0.20453 0.21324 0.22550 0.23399 0.23477 0.25212 0.25459 0.26809 0.27452 0.27924 0.28628 0.29008 0.29380 0.30494 0.31479 0.31615 0.32342 0.33386 0.33591 0.35124 0.35705 0.38068 0.38476 0.38693 0.40558 0.41471 0.42207 0.42933 0.44051 0.44891 0.45863 0.46448 0.46671 0.47588 0.49051 0.49925 0.50483 0.53046 0.53979 0.54767 0.56414 0.56872 0.57162 0.59145 0.60345 0.61343 0.61672 0.65087 0.66356 0.71939 0.74643 0.78234 0.79059 0.81658 0.85093 0.85709 0.87047 0.88538 0.89576 0.90775 0.92685 0.97207 0.98302 1.00300 1.02906 1.03474 1.06972 1.07533 1.10852 1.15012 1.16719 1.17587 1.20584 1.23491 1.26472 1.33003 1.34040 1.37886 5.08004 5.08816 5.12432 5.12672 5.14894 5.20709 7.36762 7.41979 22.24871 22.36189 22.41043 22.49094 22.53257 22.57692 22.61841 22.65862 22.68505 22.71738 22.74217 22.80401 22.82674 191.60839 191.65696 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 S C C C C C C C C C C C C C H H H H H H H H H H 0.039412 0.038605 -0.204080 -0.182238 -0.215864 -0.231608 0.080953 0.071309 -0.274168 0.038366 -0.200007 0.050758 -0.743791 -0.076623 -0.576180 0.237713 0.237688 0.234918 0.246610 0.257728 0.254668 0.255950 0.218701 0.220911 0.220269 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 S S C C C C C C C C C C C C C 0.039412 0.038605 0.033633 0.055449 -0.215864 -0.231608 0.080953 0.071309 -0.039250 0.038366 0.046604 0.050758 0.024555 0.142078 -0.135000 0.00000 1.48814178e-01 -9.18312595e-01 -3.66013875e-02 7.16530895e+02 7.60175998e+00 1.52227461e+02 2.58288603e+00 1.68819095e-01 7.92284167e+01 -0.0015 -0.0009 0.0028 3.6613 4.5532 9.0358 25.5590 28.5888 31.8998 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 25.3213 28.5667 31.8334 41.6700 68.3090 81.3961 106.4484 120.3498 154.8797 181.5629 207.4415 242.4809 247.3826 274.0313 282.8619 327.4015 394.8730 405.4612 423.5843 450.0415 456.7524 477.6533 513.7680 534.4547 545.2077 558.4798 599.6799 645.0364 653.5914 831.8674 858.0293 869.8012 904.2004 924.6969 934.0132 951.3403 954.1078 1011.5056 1022.8994 1027.0275 1041.6926 1187.9021 1213.3368 1249.7326 1267.7397 1275.1095 1295.8676 1305.2362 1317.3744 1399.7972 1432.9072 1455.1055 1456.1151 1530.4896 1570.6186 1600.7814 1625.0688 2176.0483 2236.5338 2972.9419 3058.5253 3066.7271 3080.6113 3090.8727 3101.9311 3111.7293 3121.0791 3131.2633 3209.6414 4.9529 5.0195 1.0213 3.3630 4.8133 3.7841 3.5035 5.4625 4.6540 3.9250 6.2473 9.8335 3.5957 4.2230 4.3090 4.5323 5.7956 8.7630 5.7600 9.0509 8.3462 4.9885 3.6531 4.9619 6.2543 5.3574 6.5178 1.4875 6.6042 1.4486 4.2367 1.8275 1.5738 1.1772 2.8398 1.3903 1.9069 1.1141 1.3826 1.4322 2.8868 2.0673 3.3969 1.3876 1.7584 1.6808 1.2685 1.5369 2.2675 1.2317 1.3344 1.0411 1.0411 6.2330 5.5191 5.0940 4.7661 11.8995 11.7647 1.0350 1.0980 1.0983 1.0883 1.0748 1.0774 1.0857 1.0905 1.0921 1.1146 0.0019 0.0024 0.0006 0.0034 0.0132 0.0148 0.0234 0.0466 0.0658 0.0762 0.1584 0.3407 0.1296 0.1868 0.2031 0.2862 0.5324 0.8488 0.6089 1.0801 1.0259 0.6706 0.5681 0.8351 1.0953 0.9845 1.3810 0.3647 1.6622 0.5906 1.8377 0.8146 0.7581 0.5931 1.4596 0.7414 1.0227 0.6716 0.8524 0.8900 1.8456 1.7187 2.9464 1.2769 1.6651 1.6101 1.2550 1.5427 2.3186 1.4220 1.6142 1.2988 1.3005 8.6022 8.0215 7.6909 7.4158 33.1983 34.6722 5.3898 6.0519 6.0861 6.0851 6.0500 6.1080 6.1940 6.2586 6.3088 6.7654 0.6148 0.9864 0.0025 0.7780 1.0229 0.4298 0.8620 1.8172 4.8501 2.1972 0.1616 6.4166 3.7208 8.4284 0.2583 1.4320 1.9587 0.6075 6.9799 3.1530 1.0724 2.6137 4.4305 22.8323 3.7482 0.0137 17.6423 6.7277 4.8772 57.5573 26.0675 6.5499 1.2540 10.1800 6.0671 90.6035 3.8146 58.6330 4.7935 11.5568 22.7245 30.7478 7.0089 3.8988 25.3950 8.5203 6.9084 2.8022 0.7864 2.2279 7.3845 14.0805 15.2258 6.1895 41.1927 4.9687 1.1697 11.1337 129.0757 50.0188 10.2131 8.7677 17.4207 23.8989 10.4129 19.1842 21.0288 4.9665 22.3474 16 16 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.02 -0.05 0.02 0.03 0.04 -0.03 0.01 -0.01 0.25 0.00 -0.02 0.21 0.00 -0.03 0.16 0.01 0.00 0.07 0.00 -0.02 0.15 0.01 0.01 -0.03 0.00 0.00 0.01 0.00 -0.02 0.09 -0.02 0.01 -0.05 0.01 0.02 -0.13 0.00 0.03 -0.26 -0.01 0.03 -0.14 -0.03 0.04 -0.22 0.01 0.00 0.35 -0.01 -0.04 0.27 0.01 0.00 -0.01 -0.03 0.01 -0.03 0.01 0.04 -0.35 0.09 0.06 -0.27 -0.08 0.00 -0.28 0.00 0.03 -0.16 -0.03 0.05 -0.30 -0.04 0.03 -0.21 0.04 0.10 0.00 0.05 0.05 -0.02 -0.06 0.11 0.05 -0.07 0.05 0.04 -0.01 0.14 0.03 -0.03 0.02 0.01 -0.01 0.17 0.02 -0.04 -0.05 0.00 -0.03 0.04 -0.01 -0.02 0.13 0.01 0.05 -0.04 0.00 -0.06 -0.14 -0.01 -0.07 -0.26 -0.03 0.02 -0.17 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