Gaussian 09 GINC-KIMIK2035 CBGUSER 000289923 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 144.1533 0 1 AuxInfo=1/0/N:9,7,10,8,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:16SN2NC3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s1s2s4;s4;s1s5;s7;s2s9;s7;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22488.inp" -scrdir="/scratch/" chk=000289923.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 000289923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 7 7 8 9 9 10 6 8 6 10 5 15 16 5 6 7 8 9 11 12 10 13 14 1.7469 1.743 1.3521 1.3546 1.3867 0.9982 1.0008 1.4687 1.424 1.4006 1.3693 1.3934 1.0881 1.0731 1.415 1.0871 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 15 5 5 6 3 3 4 1 1 2 4 4 9 1 1 5 7 7 10 2 2 9 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 8 10 15 16 16 6 7 7 4 8 8 2 4 4 9 11 11 5 12 12 10 13 13 9 14 14 92.4882 116.0775 121.3678 120.561 118.0712 111.1496 131.1457 117.7046 121.8291 125.0664 113.1044 124.1912 110.986 124.8227 118.3937 120.9256 120.6807 112.2717 119.8902 127.8381 119.7282 120.6709 119.6009 123.2732 115.9842 120.7426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 10 10 6 6 15 15 16 16 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 11 11 7 7 13 13 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 6 6 8 8 6 6 10 10 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 4 5 12 1 4 9 14 4 8 4 8 3 8 3 8 1 2 1 2 9 11 9 11 1 12 1 12 10 13 10 13 2 14 2 14 -179.994 0.01 -0.0052 -179.9946 -179.9983 -0.003 -0.0015 -179.9793 -0.0652 179.9485 -179.9749 0.0388 -179.9793 0.0085 0.0076 179.9954 -0.0121 179.992 179.999 0.0031 -179.985 0.0035 0.0012 179.9897 179.9864 -0.0253 -0.001 179.9874 -0.0053 179.9973 -179.9939 0.0088 0.0057 179.9825 -179.9969 -0.0201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 100 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 16 16 16 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= 2926 NPrTT= 14762 LenC2= 2796 LenP2D= 10039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 9.79D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01509 0.01543 0.01781 0.01831 0.01868 0.01868 0.01923 0.01989 0.02054 0.02058 0.02131 0.02148 0.02235 0.14675 0.16000 0.16000 0.16000 0.16006 0.16077 0.19195 0.22175 0.23411 0.24677 0.25000 0.25172 0.27728 0.30410 0.34049 0.35060 0.35182 0.35820 0.37556 0.38226 0.42561 0.44202 0.45856 0.47703 0.48259 0.48537 0.51326 0.52821 0.54162 RFO step: Lambda=-5.26705525D-05 EMin= 1.50942297D-02 1 2 3 0.00262232 0.00000511 0.00000000 0.00000400 0.00000213 0.00000213 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.41126 3.42042 2.55559 2.57393 2.63796 1.91809 1.91925 2.75905 2.71657 2.68226 2.62825 2.66440 2.07311 2.05996 2.68808 2.06814 2.06999 1.55842 2.02972 2.11049 2.10848 2.06421 1.97059 2.27606 2.03653 2.13314 2.19556 1.95449 2.14202 1.95037 2.19080 2.07188 2.11566 2.09564 1.99092 2.06817 2.22410 2.08504 2.11256 2.08558 2.15239 2.02323 2.10757 3.14158 -0.00002 0.00000 -3.14155 -3.14159 0.00001 -0.00003 3.14158 -0.00097 3.14072 -3.14131 0.00038 -3.14153 -0.00003 0.00007 3.14158 0.00003 -3.14157 -3.14157 0.00002 3.14156 -0.00006 -0.00002 3.14154 3.14152 -0.00012 0.00001 3.14156 0.00001 -3.14159 -3.14156 0.00003 0.00002 -3.14158 -3.14157 0.00001 0.00216 0.00112 -0.00213 0.00074 -0.00004 -0.00074 -0.00087 -0.00085 -0.00138 -0.00042 -0.00132 -0.00079 -0.00024 -0.00078 -0.00068 -0.00029 -0.00004 -0.00071 -0.00018 0.00014 -0.00010 -0.00004 0.00040 -0.00034 -0.00006 -0.00044 -0.00016 0.00060 -0.00044 -0.00022 0.00065 -0.00008 0.00016 -0.00008 -0.00006 -0.00059 0.00065 0.00000 -0.00017 0.00017 -0.00034 0.00005 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00819 0.00706 -0.00163 0.00077 -0.00111 0.00038 0.00038 0.00044 -0.00226 0.00071 -0.00068 0.00059 0.00026 0.00141 -0.00066 0.00019 -0.00008 0.00063 -0.00077 -0.00133 0.00051 0.00082 0.00308 -0.00043 -0.00265 0.00026 -0.00239 0.00213 -0.00032 -0.00299 0.00331 0.00093 -0.00016 -0.00077 -0.00285 -0.00002 0.00288 0.00014 0.00000 -0.00013 -0.00095 0.00044 0.00052 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00004 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00003 0.00002 0.00522 0.00197 -0.00385 0.00151 0.00104 -0.00167 -0.00211 -0.00395 -0.00240 -0.00114 -0.00212 -0.00189 -0.00075 -0.00312 -0.00102 -0.00092 -0.00015 -0.00412 -0.00037 0.00195 -0.00107 -0.00088 -0.00007 -0.00095 0.00102 -0.00191 0.00154 0.00037 -0.00213 0.00160 0.00053 -0.00103 0.00141 -0.00038 0.00222 -0.00515 0.00292 0.00050 -0.00158 0.00108 -0.00065 -0.00060 0.00125 0.00000 -0.00006 0.00007 -0.00001 -0.00008 -0.00001 0.00003 0.00001 0.00006 0.00007 -0.00009 -0.00008 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00002 0.00006 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00006 0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.01340 0.00902 -0.00548 0.00228 -0.00007 -0.00129 -0.00172 -0.00351 -0.00465 -0.00043 -0.00280 -0.00130 -0.00049 -0.00171 -0.00169 -0.00073 -0.00023 -0.00350 -0.00114 0.00061 -0.00056 -0.00006 0.00302 -0.00139 -0.00163 -0.00165 -0.00085 0.00251 -0.00245 -0.00139 0.00384 -0.00010 0.00125 -0.00115 -0.00063 -0.00517 0.00580 0.00063 -0.00158 0.00095 -0.00161 -0.00016 0.00177 -0.00002 -0.00006 0.00006 -0.00002 -0.00006 -0.00001 0.00001 0.00000 0.00008 0.00006 -0.00011 -0.00013 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00006 -0.00005 0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00003 3.42466 3.42945 2.55011 2.57620 2.63788 1.91680 1.91753 2.75555 2.71192 2.68183 2.62544 2.66310 2.07262 2.05824 2.68640 2.06740 2.06976 1.55492 2.02858 2.11111 2.10792 2.06415 1.97361 2.27468 2.03490 2.13148 2.19471 1.95699 2.13957 1.94897 2.19464 2.07179 2.11691 2.09449 1.99029 2.06300 2.22990 2.08567 2.11098 2.08653 2.15078 2.02307 2.10934 3.14156 -0.00007 0.00006 -3.14157 3.14154 0.00000 -0.00001 3.14158 -0.00089 3.14078 -3.14142 0.00025 -3.14154 -0.00002 0.00005 3.14157 0.00007 -3.14156 -3.14153 0.00003 3.14156 -0.00007 -0.00003 3.14153 3.14148 -0.00006 -0.00003 -3.14158 0.00001 3.14157 -3.14154 0.00002 0.00001 -3.14158 -3.14155 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002163 0.000526 0.009139 0.002623 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.493787e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 3 4 4 4 5 7 7 8 9 9 10 6 8 6 10 5 15 16 5 6 7 8 9 11 12 10 13 14 1.8052 1.81 1.3524 1.3621 1.3959 1.015 1.0156 1.46 1.4375 1.4194 1.3908 1.4099 1.097 1.0901 1.4225 1.0944 1.0954 -DE/DX = 0.0022|-DE/DX = 0.0011|-DE/DX = -0.0021|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0009|-DE/DX = -0.0009|-DE/DX = -0.0014|-DE/DX = -0.0004|-DE/DX = -0.0013|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0007|-DE/DX = -0.0003|-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 6 6 5 5 15 5 5 6 3 3 4 1 1 2 4 4 9 1 1 5 7 7 10 2 2 9 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 8 10 15 16 16 6 7 7 4 8 8 2 4 4 9 11 11 5 12 12 10 13 13 9 14 14 89.2906 116.2946 120.9225 120.807 118.2705 112.9065 130.4089 116.6846 122.2197 125.7963 111.984 122.7285 111.7478 125.5238 118.7102 121.2182 120.0716 114.0711 118.4972 127.4316 119.4641 121.041 119.495 123.3228 115.9225 120.7547 -DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003 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 8 8 6 6 10 10 6 6 15 15 16 16 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 11 11 7 7 13 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 6 6 8 8 6 6 10 10 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 4 5 12 1 4 9 14 4 8 4 8 3 8 3 8 1 2 1 2 9 11 9 11 1 12 1 12 10 13 10 13 2 14 2 179.9992 -0.0009 0.0001 -179.9976 180.0004 0.0006 -0.0017 179.999 -0.0555 179.95 -179.9836 0.0219 -179.9966 -0.0014 0.0038 179.999 0.0015 -179.9986 -179.9989 0.001 179.9981 -0.0033 -0.0014 179.9972 179.9957 -0.0068 0.0007 -180.0018 0.0004 180.0003 -179.9982 0.0017 0.0012 -179.9995 -179.9987 -DE/DX = 0.0|-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 0 144.1533 AuxInfo=1/0/N:9,7,10,8,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:16SN2NC3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s1s2s4;s4;s1s5;s7;s2s9;s7;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 2.744938 0.000000 3.942223 4.920082 0.000000 2.619384 2.460664 2.495658 0.000000 2.592722 3.685149 1.386715 1.468706 0.000000 1.746913 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74103 1.22737 0.97737 1.00730 1.09467 0.80428 1.79034 1.79944 1.80779 0.21141 0.20972 0.20914 0.60501 0.72684 0.82315 0.25173 0.48868 0.84982 1.15971 0.83037 0.88516 0.74301 0.94542 1.15283 0.83753 -0.12276 0.23248 0.27232 1.15896 0.83148 0.80877 0.73214 0.97681 0.95928 1.24657 0.20132 0.19430 0.57307 1.17426 0.81392 0.75284 0.38689 0.90735 0.91389 0.81999 -0.09808 -0.29264 0.22049 1.17434 0.81407 0.76308 0.25339 0.89326 0.87278 0.82501 -0.05397 -0.12943 0.18203 1.17426 0.81394 0.74118 0.71368 0.89384 0.89598 0.82967 0.09398 0.17044 0.26721 1.17436 0.81407 0.75635 0.49808 0.93231 0.94219 0.75426 0.01770 0.14503 0.23750 1.17416 0.81422 0.73180 0.72286 0.92476 0.86683 0.89937 0.20357 0.06834 0.33640 1.17436 0.81415 0.75463 0.49848 0.92941 0.92904 0.77267 0.01573 0.04822 0.25030 1.17441 0.81418 0.76780 0.49473 0.93772 0.88743 0.76127 0.15875 0.15085 0.22446 0.51978 0.25184 0.51313 0.20306 0.51676 0.25122 0.51573 0.24090 0.50366 0.18783 0.50151 0.19034 1.9869 4.5080 -0.0017 4.9265 -51.9046 -62.2223 -70.0788 -0.7786 -0.0065 -0.0049 9.4973 -0.8204 -8.6769 -0.7786 -0.0065 -0.0049 -0.8184 73.3272 0.0262 6.0881 29.3001 0.0016 -11.2746 10.2873 -0.0013 -0.0098 -931.1746 -740.4220 -78.8882 51.5958 -0.0566 48.4648 -0.0514 -0.0151 -0.0312 -294.2952 -235.5119 -155.1581 -0.0328 -0.0298 13.8315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1533 AuxInfo=1/0/N:9,7,10,8,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:16SN2NC3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s1s2s4;s4;s1s5;s7;s2s9;s7;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 2.779789 0.000000 4.053612 4.951615 0.000000 2.692241 2.480846 2.500734 0.000000 2.695183 3.711301 1.395947 1.460028 0.000000 1.805162 1.352359 3.730236 1.437548 2.414973 0.000000 4.025036 2.865644 3.126010 1.419390 2.614020 2.431841 0.000000 1.810010 3.873982 2.480765 2.363544 1.390807 2.540442 3.746140 0.000000 4.542007 2.450998 4.521572 2.434200 3.843871 2.742686 1.409942 4.761939 0.000000 4.012595 1.362063 5.236858 2.791477 4.231990 2.305657 2.446301 4.771613 1.422472 0.000000 4.890449 3.962519 2.933603 2.198248 2.939559 3.446115 1.097043 4.262257 2.177511 3.443669 0.000000 2.519359 4.910769 2.882233 3.418440 2.228369 3.600012 4.763830 1.090081 5.837111 5.855724 5.167716 0.000000 5.636290 3.422386 5.264396 3.437825 4.778860 3.835776 2.185641 5.795246 1.094411 2.180391 2.524011 6.856256 0.000000 4.866667 2.087958 6.326559 3.886628 5.323536 3.283759 3.444699 5.803013 2.194743 1.095394 4.357896 6.877220 2.521472 0.000000 4.789531 5.184169 1.015010 2.720500 2.105977 4.116687 2.849249 3.384350 4.247637 5.203629 2.320327 3.885402 4.814021 6.256630 0.000000 4.503225 5.805333 1.015623 3.420839 2.105318 4.520291 4.140401 2.741546 5.532167 6.196648 3.914968 2.742447 6.278742 7.290693 1.743056 0.000000 1.7883072 1.1891979 0.7142393 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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= 2926 NPrTT= 14762 LenC2= 2791 LenP2D= 9991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.02D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -777.137018483777 -777.163470967425 -0.026452483648 -777.282304878430 -0.118833911005 -777.279789496269 0.002515382162 -777.304770563763 -0.024981067494 -777.309037108532 -0.004266544770 -777.309151464608 -0.000114356076 -777.309161877268 -0.000010412660 -777.309163769117 -0.000001891849 -777.309137942493 0.000025826624 -777.309137947699 -0.000000005206 -777.309137964152 -0.000000016453 -777.309138063591 -0.000000099439 -777.309138070693 -0.000000007101 -777.309138070804 -0.000000000112 -777.309138070856 -0.000000000052 -777.309138070860 -0.000000000004 -777.309138070868 -0.000000000008 -777.309138071 18 7.749220019907e+02 -2.954174939306e+03 8.391155886317e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27387625. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.81725184e-01 1.77360022e+00 -6.53574479e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.002836912 -0.053072259 0.000002195 0.001013840 -0.007396909 0.000000090 -0.001384767 -0.003437794 0.000000999 0.021981837 -0.004279381 0.000019426 -0.010596189 0.021210595 0.000004222 -0.015808352 0.012423806 -0.000021085 0.003452002 0.007530507 0.000010147 0.005817644 0.007963002 -0.000011428 -0.008991786 0.002790680 -0.000014026 -0.006034069 -0.002635112 0.000028781 0.000682167 0.005845747 -0.000003132 0.009799189 -0.003103923 0.000005900 -0.003745244 0.002973119 0.000001931 0.000769793 0.000103918 -0.000015588 -0.007045130 0.013138361 -0.000009236 0.012925975 -0.000054360 0.000000805 0.053072259 0.010421437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -777.315357788838 -777.315488922162 -0.000131133324 -777.315448216499 0.000040705662 -777.315526312315 -0.000078095815 -777.315532942785 -0.000006630470 -777.315576029581 -0.000043086797 -777.315575484702 0.000000544879 -777.315576218018 -0.000000733316 -777.315576201734 0.000000016284 -777.315576235379 -0.000000033645 -777.315576236171 -0.000000000791 -777.315576236220 -0.000000000049 -777.315576236234 -0.000000000015 -777.315576236236 -0.000000000002 -777.315576236 14 7.744164943477e+02 -2.938978331399e+03 8.318457543720e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27386990. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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-0.03538 -0.09388 0.04489 0.00001 0.01729 0.07624 0.04044 -0.00001 0.00059 0.00001 -0.00001 -0.00001 0.03284 0.00001 -0.00002 -0.00007 -0.12899 0.00033 -0.72611 -0.07624 1.68731 -0.00011 -0.86763 -0.00406 0.13114 0.35399 -0.52045 -0.35965 0.16245 0.37354 -0.32734 0.00018 -0.18971 0.53937 0.70209 -0.00010 0.00030 -0.03627 -0.14026 0.00060 -0.16949 -0.36470 -0.00001 0.07927 0.08568 -0.33187 0.00416 0.38293 -0.22212 0.00017 0.39437 -0.20238 -0.00079 0.13890 0.47233 0.00054 0.01611 0.30725 -0.35623 -0.00019 -0.07337 0.06095 0.81729 0.42486 -2.26680 0.11589 0.27435 0.83045 -1.08931 -0.37384 -0.97424 0.06542 0.28560 -0.42643 0.04346 0.17810 0.36879 0.23010 -0.16189 0.48248 -0.08018 -0.00004 -0.03527 -0.03825 -0.13156 -0.00677 -0.01718 0.00734 0.01326 -0.03517 0.02686 -0.01252 -0.02254 -0.00229 -0.02623 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74107 1.22731 0.97827 1.00688 1.09748 0.82950 1.78962 1.79735 1.80817 0.21176 0.21035 0.20937 0.59170 0.69520 0.82342 0.29231 0.49873 0.87350 1.15973 0.83035 0.88615 0.74791 0.94558 1.14720 0.83722 -0.11790 0.23139 0.27587 1.15899 0.83148 0.80696 0.74730 0.96933 0.94966 1.24442 0.20909 0.19812 0.57289 1.17430 0.81394 0.75315 0.40058 0.90723 0.90548 0.81402 -0.10599 -0.30615 0.22306 1.17436 0.81411 0.76211 0.26943 0.89278 0.86579 0.82125 -0.05476 -0.14107 0.18554 1.17434 0.81394 0.73845 0.73630 0.88287 0.87654 0.81763 0.10249 0.16125 0.26314 1.17439 0.81410 0.75533 0.51378 0.92259 0.93343 0.75211 0.02191 0.14078 0.24431 1.17428 0.81424 0.72821 0.74387 0.90279 0.84243 0.88420 0.20781 0.06895 0.34193 1.17439 0.81417 0.75470 0.50771 0.92261 0.92447 0.76737 0.01468 0.04958 0.25221 1.17443 0.81419 0.76792 0.49718 0.93568 0.88260 0.76116 0.15884 0.14716 0.22719 0.51590 0.26271 0.50718 0.22769 0.51340 0.25802 0.51592 0.24061 0.49558 0.19386 0.49396 0.19562 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S N N C C C C C C C H H H H H H 0.318017 0.056492 -0.688242 0.420389 0.410448 -0.566965 -0.272720 -0.708699 -0.181901 -0.366360 0.221387 0.265122 0.228581 0.243470 0.310555 0.310425 0.00000 7.49373034e-01 1.80601250e+00 -6.51608262e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9047 4.5904 -0.0017 4.9699 -51.8166 -61.8328 -70.6027 -0.4731 -0.0047 -0.0048 9.6008 -0.4155 -9.1853 -0.4731 -0.0047 -0.0048 -1.1060 76.3621 0.0167 6.3757 31.4798 -0.0063 -11.6132 11.6450 -0.0039 -0.0103 -937.0278 -771.4627 -80.0155 56.3777 -0.0309 51.4862 -0.0480 -0.0070 -0.0256 -300.4063 -238.8924 -162.8276 -0.0315 -0.0289 15.1189 0 -777.3155762 4.325E-9 0.001104 7.1379364,-0.3088892,-6.8290473,-0.351769,-0.0035068,-0.0035661 C01 [X(C7H6N2S1)] 0.749373 1.8060125 -0.0006516 @ 0.000878039 -0.002757427 0.000001795 0.002722923 -0.000493473 -0.000001170 0.000249660 0.000703773 -0.000004459 0.000374756 -0.001156537 -0.000000280 -0.000666390 -0.001621466 0.000001784 -0.003502116 0.003133906 -0.000000628 -0.000179788 -0.000101210 -0.000000043 0.001401861 0.002884389 -0.000002608 0.000432482 -0.000497506 -0.000000884 -0.000575342 0.001309330 0.000001237 -0.000184117 -0.000193200 0.000000386 -0.000899855 -0.000385838 0.000000799 0.000316635 -0.000093664 0.000000206 0.000070730 -0.000102358 0.000000263 0.000431935 -0.000608624 0.000001688 -0.000871413 -0.000020095 0.000001915 144.1533 AuxInfo=1/0/N:9,7,10,8,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:16SN2NC3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s1s2s4;s4;s1s5;s7;s2s9;s7;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000289923 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H6N2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.1533 0 1 AuxInfo=1/0/N:9,7,10,8,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:16SN2NC3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s1s2s4;s4;s1s5;s7;s2s9;s7;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22788.inp" -scrdir="/scratch/" chk=000289923-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 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 (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| 0.003515 0.001107 0.015383 0.004800 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.172677e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 555.4005016647 120 276 120 39 39 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1533 AuxInfo=1/0/N:9,7,10,8,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:16SN2NC3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s1s2s4;s4;s1s5;s7;s2s9;s7;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 2.779788 0.000000 4.053613 4.951615 0.000000 2.692241 2.480846 2.500734 0.000000 2.695182 3.711300 1.395948 1.460027 0.000000 1.805162 1.352359 3.730237 1.437548 2.414973 0.000000 4.025036 2.865645 3.126010 1.419390 2.614019 2.431841 0.000000 1.810010 3.873981 2.480766 2.363544 1.390807 2.540441 3.746140 0.000000 4.542007 2.450998 4.521571 2.434199 3.843871 2.742686 1.409942 4.761939 0.000000 4.012596 1.362063 5.236859 2.791477 4.231990 2.305657 2.446301 4.771613 1.422473 0.000000 4.890449 3.962519 2.933602 2.198248 2.939559 3.446115 1.097043 4.262257 2.177510 3.443669 0.000000 2.519360 4.910769 2.882233 3.418440 2.228369 3.600012 4.763829 1.090082 5.837110 5.855725 5.167715 0.000000 5.636290 3.422386 5.264396 3.437825 4.778860 3.835775 2.185641 5.795246 1.094411 2.180390 2.524011 6.856255 0.000000 4.866667 2.087958 6.326559 3.886628 5.323535 3.283759 3.444700 5.803013 2.194743 1.095393 4.357896 6.877220 2.521471 0.000000 4.789531 5.184169 1.015010 2.720500 2.105978 4.116687 2.849248 3.384350 4.247636 5.203629 2.320327 3.885402 4.814022 6.256630 0.000000 4.503225 5.805333 1.015624 3.420839 2.105318 4.520291 4.140400 2.741546 5.532166 6.196649 3.914968 2.742447 6.278742 7.290693 1.743056 0.000000 C7H6N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1533 AuxInfo=1/0/N:9,7,10,8,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:16SN2NC3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s1s2s4;s4;s1s5;s7;s2s9;s7;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;; 1.7883068 1.1891981 0.7142393 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= 2926 NPrTT= 14762 LenC2= 2791 LenP2D= 9991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.02D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -777.151472191045 -777.167074656146 -0.015602465101 -777.289366189987 -0.122291533841 -777.283614323555 0.005751866432 -777.309390150775 -0.025775827219 -777.315381537295 -0.005991386521 -777.315513354303 -0.000131817008 -777.315526297969 -0.000012943667 -777.315528316904 -0.000002018935 -777.315557375754 -0.000029058849 -777.315557365718 0.000000010035 -777.315557413248 -0.000000047530 -777.315557497845 -0.000000084597 -777.315557509085 -0.000000011240 -777.315557509159 -0.000000000074 -777.315557509220 -0.000000000061 -777.315557509234 -0.000000000014 -777.315557509 17 7.744164731843e+02 -2.938978157976e+03 8.318456256173e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27387186. IVT= 63418 IEndB= 63418 NGot= 939524096 MDV= 913103249 LenX= 913103249 LenY= 913088408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27377561. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.19D-15 1.96D-09 XBig12= 4.25D+02 1.15D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.19D-15 1.96D-09 XBig12= 9.49D+01 1.96D+00. 48 vectors produced by pass 2 Test12= 6.19D-15 1.96D-09 XBig12= 1.04D+00 1.18D-01. 48 vectors produced by pass 3 Test12= 6.19D-15 1.96D-09 XBig12= 1.15D-03 4.96D-03. 41 vectors produced by pass 4 Test12= 6.19D-15 1.96D-09 XBig12= 3.11D-07 8.13D-05. 8 vectors produced by pass 5 Test12= 6.19D-15 1.96D-09 XBig12= 9.46D-12 4.15D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.96D-09 XBig12= 1.20D-15 6.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 243 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.954 8.433 116.956 0.001 -0.004 40.931 318.805 42.734 278.503 0.001 -0.015 59.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT395S 2018-04-13T00:24:36.000+02:00 -88.10819 -14.01501 -14.00751 -9.96534 -9.96011 -9.94035 -9.93286 -9.93129 -9.92009 -9.91928 -7.70965 -5.73182 -5.72737 -5.72030 -0.87976 -0.84645 -0.77764 -0.73935 -0.67463 -0.65306 -0.58043 -0.55879 -0.53237 -0.48506 -0.47601 -0.44810 -0.41970 -0.41002 -0.38052 -0.36779 -0.35619 -0.34206 -0.32546 -0.31159 -0.28234 -0.25263 -0.22209 -0.21213 -0.16796 -0.07232 -0.04886 -0.00045 0.01656 0.03459 0.06644 0.09567 0.09856 0.11335 0.12953 0.13975 0.15597 0.18124 0.19518 0.21677 0.22982 0.23608 0.25917 0.27268 0.28027 0.28629 0.29904 0.32505 0.33025 0.34875 0.34957 0.35498 0.38355 0.38545 0.39090 0.40098 0.42782 0.43057 0.43101 0.44628 0.46189 0.46901 0.48988 0.53235 0.55310 0.56620 0.58697 0.59374 0.60351 0.64406 0.64822 0.67680 0.69460 0.71892 0.75479 0.80262 0.85277 0.88811 0.90123 0.92901 0.93895 0.97973 1.00703 1.03694 1.11941 1.13272 1.15596 1.23559 1.23896 1.37157 1.41097 1.46849 5.09892 5.12342 5.23784 7.44225 22.29312 22.46726 22.55546 22.59670 22.63068 22.68229 22.73680 31.48266 31.53426 191.70344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S N N C C C C C C C H H H H H H 0.317995 0.056517 -0.688237 0.420393 0.410523 -0.566968 -0.272717 -0.708774 -0.181932 -0.366330 0.221388 0.265142 0.228579 0.243453 0.310549 0.310417 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S N N C C C C C C C 0.317995 0.056517 -0.067271 0.420393 0.410523 -0.566968 -0.051329 -0.443632 0.046648 -0.122876 0.00000 -5.03139419e-01 1.88935195e+00 6.51454235e-04 1.45953903e+02 8.43276136e+00 1.16955832e+02 7.19506274e-04 -4.03445573e-03 4.09310461e+01 -0.0028 -0.0025 0.0018 3.3983 4.4645 17.2505 134.1913 180.3069 205.6230 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 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 134.1848 180.3011 205.6211 253.2311 260.3801 342.2737 395.8452 430.8714 480.1556 487.5233 521.8186 544.5268 623.3627 681.9272 713.5191 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