Gaussian 09 GINC-KIMIK2075 CBGUSER 000140981 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 146.14600000000002 0 1 AuxInfo=1/0/N:9,10,7,4,5,8,6,3,2,1/CRV:1.3,2.3,3.3,6.3,7.3,9.1/rA:17SO1NCCC3C3C3C3C3HHHHHHH/rB:;;s3;s1s4;s1s3;s3;s2s6;s7;s8s9;s4;s4;s5;s5;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7711.inp" -scrdir="/scratch/" chk=000140981.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 10 5 6 8 4 6 7 5 11 12 13 14 8 9 15 10 10 16 17 1.81 1.7559 1.2824 1.4717 1.3467 1.343 1.5254 1.094 1.0959 1.0932 1.095 1.3856 1.3893 1.0823 1.3923 1.3932 1.0849 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 3 3 3 5 5 11 1 1 1 4 4 13 1 1 3 3 3 9 2 2 6 7 7 10 8 8 9 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 6 7 7 5 11 12 11 12 12 4 13 14 13 14 14 3 8 8 9 15 15 6 10 10 10 16 16 9 17 17 91.0297 114.9732 122.7205 122.2413 106.7155 109.3704 106.6194 111.8504 112.0468 110.0204 105.7404 111.9388 108.2691 112.0342 110.1688 108.6119 112.787 126.7176 120.4939 119.6962 117.0847 123.2178 122.3692 119.2543 118.3763 119.0437 120.4436 120.5115 120.1469 121.5075 118.3455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 6 6 6 5 5 6 6 6 7 7 7 4 4 7 7 4 4 6 6 3 3 3 11 11 11 12 12 12 1 1 3 3 3 3 15 15 2 2 6 6 7 7 16 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 6 6 4 4 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 13 14 3 8 5 11 12 5 11 12 1 8 1 8 9 15 9 15 1 13 14 1 13 14 1 13 14 2 10 2 10 10 16 10 16 9 17 9 17 8 17 8 17 -25.0274 -147.2853 93.025 13.5664 -165.9887 -22.4393 -143.6042 97.4713 160.4346 39.2696 -79.6548 3.2931 -177.1208 -179.5655 0.0206 177.2661 -2.3232 0.3464 -179.243 30.1807 152.3774 -86.5948 149.7538 -88.0494 32.9783 -86.1665 36.0302 157.058 -0.6135 179.2289 179.8625 -0.2951 -0.4255 179.9544 179.1374 -0.4827 -179.9489 -0.0361 0.2036 -179.8836 0.1506 -179.7649 179.7704 -0.1451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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 17 17 17 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= 3081 NPrTT= 15455 LenC2= 2952 LenP2D= 10555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.39D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00593 0.01496 0.01661 0.02071 0.02172 0.02187 0.02206 0.02254 0.02310 0.02338 0.04225 0.04575 0.05137 0.05934 0.08776 0.09160 0.10728 0.11286 0.15246 0.15761 0.16013 0.17428 0.21979 0.22383 0.23443 0.23953 0.24486 0.25205 0.28447 0.29088 0.34157 0.34246 0.34377 0.34447 0.34697 0.34950 0.35397 0.35756 0.41692 0.44151 0.45321 0.46946 0.52460 0.54257 0.76931 RFO step: Lambda=-1.19376863D-06. 1 2 3 0.00149155 0.00000179 0.00000000 0.00000173 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.61361 3.42065 2.43459 2.83390 2.59014 2.61445 2.90811 2.08429 2.08953 2.07688 2.07990 2.76310 2.66264 2.05935 2.76023 2.65651 2.06798 2.06902 1.53788 1.99691 2.14341 2.13909 1.86243 1.91146 1.88338 1.95475 1.94319 1.90673 1.84883 1.89236 1.87902 1.95524 1.95620 1.92781 2.00175 2.12353 2.15767 2.05115 2.05191 2.18009 2.11522 2.20756 1.96040 2.12165 2.06040 2.10112 2.13578 2.03762 2.10978 -0.45404 -2.55558 1.64169 0.22453 -2.93953 -0.44679 -2.56603 1.64328 2.78605 0.66681 -1.40706 0.09018 -3.02845 3.14077 0.02215 3.04785 -0.10301 0.00487 3.13719 0.57223 2.63235 -1.47235 2.66375 -1.55931 0.61918 -1.47878 0.58134 2.75983 -0.01533 3.12740 3.10174 -0.03871 -0.01122 3.12580 3.14040 -0.00577 -3.10857 0.02966 0.03181 -3.11315 -0.00888 3.13621 3.13739 -0.00071 0.00020 -0.00020 0.00022 -0.00011 -0.00015 -0.00002 -0.00009 -0.00001 0.00002 -0.00005 0.00002 -0.00015 -0.00014 0.00000 -0.00040 0.00024 -0.00002 -0.00004 -0.00007 0.00002 -0.00008 0.00005 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00006 0.00004 0.00004 -0.00001 0.00009 -0.00003 -0.00006 -0.00002 0.00001 0.00001 -0.00004 -0.00009 0.00012 -0.00007 0.00008 -0.00001 -0.00002 0.00019 -0.00016 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00002 0.00000 0.00004 -0.00001 0.00001 0.00005 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00086 -0.00051 -0.00031 -0.00009 -0.00083 -0.00005 -0.00062 -0.00017 0.00003 -0.00019 -0.00010 -0.00017 -0.00032 -0.00004 -0.00069 0.00032 -0.00007 -0.00012 -0.00012 0.00010 -0.00001 -0.00003 0.00004 0.00013 0.00022 0.00000 -0.00025 -0.00012 -0.00067 0.00027 -0.00083 0.00072 0.00011 0.00028 -0.00004 0.00005 -0.00002 0.00008 -0.00009 0.00001 0.00012 -0.00042 0.00030 -0.00007 0.00022 -0.00015 -0.00029 0.00101 -0.00072 -0.00105 -0.00168 -0.00170 0.00097 0.00072 -0.00050 -0.00060 -0.00066 -0.00129 -0.00139 -0.00145 -0.00057 -0.00032 0.00022 0.00047 0.00063 0.00034 -0.00024 -0.00052 0.00091 0.00123 0.00225 0.00109 0.00141 0.00243 0.00076 0.00107 0.00210 0.00031 -0.00039 0.00004 -0.00066 0.00026 0.00012 0.00056 0.00043 -0.00008 -0.00051 0.00067 0.00023 -0.00052 -0.00007 -0.00037 0.00008 0.00079 -0.00032 0.00046 -0.00037 0.00014 0.00007 0.00003 0.00011 0.00004 -0.00003 0.00013 -0.00016 -0.00011 0.00002 -0.00051 0.00037 -0.00001 -0.00003 -0.00054 -0.00015 -0.00012 0.00030 -0.00028 0.00009 -0.00066 0.00070 0.00010 -0.00001 0.00003 -0.00016 -0.00060 0.00026 0.00033 0.00009 0.00044 -0.00016 -0.00026 -0.00022 0.00009 0.00013 -0.00023 0.00010 0.00014 -0.00009 0.00027 -0.00017 0.00016 0.00054 -0.00069 -0.00060 -0.00085 -0.00052 0.00031 0.00102 -0.00057 -0.00129 -0.00094 -0.00096 -0.00169 -0.00134 0.00009 -0.00064 0.00046 -0.00027 0.00026 0.00048 -0.00014 0.00008 0.00079 0.00076 0.00133 0.00113 0.00109 0.00166 0.00169 0.00165 0.00222 -0.00233 0.00007 -0.00155 0.00085 -0.00014 0.00039 -0.00037 0.00016 0.00145 0.00175 -0.00111 -0.00080 0.00082 0.00051 0.00028 -0.00004 0.00165 -0.00083 0.00015 -0.00046 -0.00069 0.00002 -0.00058 -0.00006 0.00006 -0.00022 0.00003 -0.00033 -0.00043 -0.00002 -0.00119 0.00069 -0.00008 -0.00015 -0.00066 -0.00005 -0.00013 0.00028 -0.00024 0.00021 -0.00043 0.00070 -0.00015 -0.00013 -0.00064 0.00011 -0.00143 0.00099 0.00044 0.00037 0.00040 -0.00012 -0.00027 -0.00014 0.00000 0.00014 -0.00012 -0.00032 0.00043 -0.00016 0.00049 -0.00032 -0.00013 0.00155 -0.00142 -0.00165 -0.00252 -0.00221 0.00128 0.00173 -0.00107 -0.00189 -0.00160 -0.00226 -0.00308 -0.00279 -0.00048 -0.00095 0.00068 0.00021 0.00089 0.00082 -0.00038 -0.00044 0.00171 0.00198 0.00358 0.00222 0.00250 0.00410 0.00245 0.00273 0.00432 -0.00202 -0.00032 -0.00151 0.00019 0.00012 0.00051 0.00019 0.00058 0.00137 0.00124 -0.00044 -0.00057 0.00031 0.00044 -0.00010 0.00004 3.61525 3.41981 2.43474 2.83344 2.58946 2.61447 2.90753 2.08423 2.08959 2.07666 2.07993 2.76277 2.66221 2.05933 2.75904 2.65720 2.06790 2.06887 1.53722 1.99686 2.14328 2.13936 1.86219 1.91167 1.88295 1.95545 1.94304 1.90660 1.84819 1.89247 1.87759 1.95623 1.95664 1.92818 2.00215 2.12341 2.15740 2.05101 2.05190 2.18023 2.11511 2.20724 1.96083 2.12149 2.06089 2.10080 2.13564 2.03917 2.10836 -0.45569 -2.55810 1.63948 0.22581 -2.93780 -0.44786 -2.56792 1.64168 2.78380 0.66373 -1.40985 0.08969 -3.02940 3.14145 0.02235 3.04874 -0.10219 0.00450 3.13675 0.57394 2.63433 -1.46876 2.66597 -1.55681 0.62327 -1.47633 0.58407 2.76415 -0.01735 3.12708 3.10023 -0.03852 -0.01110 3.12631 3.14059 -0.00518 -3.10720 0.03090 0.03137 -3.11372 -0.00857 3.13665 3.13729 -0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000395 0.000079 0.007166 0.001492 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.649156e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 10 5 6 8 4 6 7 5 11 12 13 14 8 9 15 10 10 16 17 1.9122 1.8101 1.2883 1.4996 1.3706 1.3835 1.5389 1.103 1.1057 1.099 1.1006 1.4622 1.409 1.0898 1.4607 1.4058 1.0943 1.0949 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 5 4 4 6 3 3 3 5 5 11 1 1 1 4 4 13 1 1 3 3 3 9 2 2 6 7 7 10 8 8 9 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 6 7 7 5 11 12 11 12 12 4 13 14 13 14 14 3 8 8 9 15 15 6 10 10 10 16 16 9 17 17 88.1141 114.4143 122.8083 122.5607 106.7094 109.5184 107.91 111.9988 111.3367 109.2476 105.9301 108.4243 107.6599 112.0272 112.0821 110.4555 114.6919 121.6693 123.6254 117.5222 117.5656 124.9099 121.1932 126.4841 112.3226 121.5619 118.0521 120.3855 122.3709 116.7471 120.8817 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0002 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 6 6 6 5 5 6 6 6 7 7 7 4 4 7 7 4 4 6 6 3 3 3 11 11 11 12 12 12 1 1 3 3 3 3 15 15 2 2 6 6 7 7 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 6 6 4 4 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 13 14 3 8 5 11 12 5 11 12 1 8 1 8 9 15 9 15 1 13 14 1 13 14 1 13 14 2 10 2 10 10 16 10 16 9 17 9 17 8 17 8 -26.0143 -146.424 94.062 12.8647 -168.4228 -25.5994 -147.0228 94.153 159.6291 38.2056 -80.6185 5.1667 -173.5173 179.9528 1.2688 174.6292 -5.9022 0.2793 179.7479 32.7863 150.8225 -84.3592 152.6217 -89.342 35.4763 -84.7279 33.3083 158.1266 -0.8785 179.187 177.7166 -2.2179 -0.6427 179.0952 179.9317 -0.3304 -178.108 1.6995 1.8223 -178.3702 -0.5089 179.6914 179.7592 -DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.14600000000002 AuxInfo=1/0/N:9,10,7,4,5,8,6,3,2,1/CRV:1.3,2.3,3.3,6.3,7.3,9.1/rA:17SO1NCCC3C3C3C3C3HHHHHHH/rB:;;s3;s1s4;s1s3;s3;s2s6;s7;s8s9;s4;s4;s5;s5;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.138769 0.000000 2.593932 3.553369 0.000000 2.664734 4.714406 1.471712 0.000000 1.809967 4.624191 2.405032 1.525404 0.000000 1.755879 2.338134 1.346721 2.377637 2.544272 0.000000 3.887681 4.049217 1.343005 2.471108 3.670480 2.355229 0.000000 2.812861 1.282356 2.372206 3.677273 3.905977 1.385602 2.766923 0.000000 4.495844 3.576315 2.362730 3.737032 4.733327 2.750568 1.389301 2.414099 0.000000 4.064726 2.308263 2.731478 4.199804 4.820016 2.385838 2.398001 1.392328 1.393174 0.000000 3.604949 5.527568 2.104914 1.093957 2.183059 3.218508 2.663154 4.418574 4.018521 4.727458 0.000000 3.118346 5.145873 2.071105 1.095884 2.186958 2.909728 2.873822 4.136556 4.110389 4.613697 1.794036 0.000000 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-0.09073 0.03887 -0.01742 -0.02792 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 17 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|17 H 1S|2S 0.74106 1.22732 0.97805 1.00699 1.09543 0.83172 1.78845 1.79747 1.81035 0.21225 0.21033 0.20857 0.57540 0.69780 0.85829 0.22912 0.48295 0.84097 1.13248 0.85925 0.96536 0.86824 1.28493 1.04078 1.05667 0.45264 0.25320 0.40410 1.15918 0.83095 0.84369 0.63197 1.00435 1.02228 1.08568 0.09084 0.01037 0.36737 1.17428 0.81419 0.74030 0.60231 0.74644 0.93389 0.97786 0.03850 0.08331 0.20345 1.17418 0.81423 0.71612 0.79119 0.92619 0.82181 0.96294 0.17231 0.07896 0.30328 1.17427 0.81387 0.75133 0.61621 0.95304 0.81143 0.86457 0.03049 0.07115 0.25139 1.17418 0.81431 0.75105 0.43153 0.90059 0.88778 0.87111 0.06143 0.12931 0.24899 1.17431 0.81391 0.78175 0.20241 0.91413 0.90349 0.79530 -0.11289 0.07261 0.17131 1.17435 0.81414 0.75460 0.49695 0.92023 0.95083 0.76826 0.02119 0.04135 0.24578 1.17437 0.81403 0.76169 0.49501 0.95462 0.91910 0.75635 0.20468 -0.01353 0.24374 0.51524 0.23455 0.51400 0.21649 0.50918 0.20630 0.51258 0.19395 0.51807 0.23310 0.51677 0.24850 0.51140 0.21514 5.3136 6.9793 0.1548 8.7732 -55.3105 -72.7317 -66.7053 -5.1929 0.3415 -0.2604 9.6054 -7.8159 -1.7895 -5.1929 0.3415 -0.2604 -18.0637 68.1834 1.8616 2.3200 28.4153 2.4501 -8.6182 7.4963 0.3972 -1.1372 -1002.5646 -761.6044 -89.8598 15.3985 -1.6730 14.4647 1.3693 5.0985 -5.1608 -327.6703 -208.2779 -146.4576 -1.2832 0.8667 25.2718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.14600000000002 AuxInfo=1/0/N:9,10,7,4,5,8,6,3,2,1/CRV:1.3,2.3,3.3,6.3,7.3,9.1/rA:17SO1NCCC3C3C3C3C3HHHHHHH/rB:;;s3;s1s4;s1s3;s3;s2s6;s7;s8s9;s4;s4;s5;s5;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.110903 0.000000 2.688511 3.657022 0.000000 2.764099 4.802474 1.499637 0.000000 1.912237 4.695723 2.438075 1.538906 0.000000 1.810129 2.397713 1.370645 2.413869 2.589478 0.000000 4.018063 4.211949 1.383508 2.532063 3.739446 2.415349 0.000000 2.862455 1.288329 2.497241 3.806829 4.023163 1.462171 2.925503 0.000000 4.578164 3.717191 2.387672 3.793734 4.792861 2.773881 1.409008 2.511648 0.000000 4.143289 2.455836 2.784305 4.277126 4.906619 2.427721 2.456620 1.460651 1.405765 0.000000 3.728500 5.664653 2.137917 1.102959 2.203715 3.277646 2.717682 4.586511 4.093306 4.829804 0.000000 3.189893 5.199504 2.119297 1.105732 2.197529 2.940196 2.960538 4.246686 4.183009 4.689076 1.800897 0.000000 2.488571 5.503983 3.366233 2.201083 1.099040 3.513357 4.640149 4.933950 5.749680 5.872976 2.765785 2.425580 0.000000 2.478919 5.039618 2.915124 2.202983 1.100638 3.069659 4.083721 4.392891 5.096542 5.222107 2.446304 3.097839 1.806871 0.000000 4.799325 5.298281 2.120633 2.718731 4.122977 3.375335 1.089761 4.013325 2.220440 3.469683 2.510218 3.043643 4.915780 4.419811 0.000000 5.670527 4.622020 3.372890 4.677084 5.787655 3.867915 2.152466 3.501017 1.094329 2.174854 4.813666 5.010618 6.731986 6.048071 2.548325 0.000000 5.032878 2.720229 3.879145 5.371495 5.953725 3.423924 3.449471 2.184431 2.180576 1.094877 5.910843 5.756679 6.917567 6.234717 4.386901 2.521261 0.000000 1.7826362 1.1958130 0.7276791 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3081 NPrTT= 15455 LenC2= 2945 LenP2D= 10456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.54D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -798.068779606537 -797.070646477362 0.998133129175 -798.029248718033 -0.958602240671 -798.282981936771 -0.253733218738 -798.256476545766 0.026505391005 -798.331750109106 -0.075273563340 -798.335817207658 -0.004067098551 -798.336269285472 -0.000452077815 -798.336323425669 -0.000054140196 -798.336341944182 -0.000018518513 -798.336344039221 -0.000002095039 -798.336438501143 -0.000094461922 -798.336438590331 -0.000000089188 -798.336438225295 0.000000365036 -798.336438691358 -0.000000466063 -798.336438712619 -0.000000021261 -798.336438713090 -0.000000000471 -798.336438713209 -0.000000000118 -798.336438713212 -0.000000000003 -798.336438713210 0.000000000002 -798.336438713 20 7.963401863886e+02 -3.079571227270e+03 8.846803740427e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29191635. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.09054477e+00 2.74586586e+00 6.08871422e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.003328424 -0.052360120 -0.010419780 0.003515740 -0.033514973 -0.001452288 0.010671490 0.000656903 0.003983171 0.007041872 0.008114783 -0.003693044 0.014096406 0.020326417 0.011451505 0.029307889 0.016639264 0.000474034 -0.003043654 0.038074541 0.000201982 -0.033606342 -0.056606859 0.000540384 -0.011571767 -0.001193175 -0.000935895 -0.024749436 0.050875490 0.001775984 0.002481203 0.004984740 0.001136481 0.004791575 0.002146805 -0.005851510 0.001811908 -0.002105154 -0.003808375 0.002148692 0.000336015 0.005144754 0.002085582 0.005774688 0.000596458 -0.001471521 0.006192975 0.000315466 -0.000181213 -0.008342340 0.000540673 0.056606859 0.017470743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -798.357381348180 -798.357397116143 -0.000015767963 -798.357395117848 0.000001998295 -798.357397977245 -0.000002859397 -798.357398084299 -0.000000107053 -798.357398097248 -0.000000012949 -798.357398100815 -0.000000003567 -798.357398101708 -0.000000000893 -798.357398101819 -0.000000000111 -798.357398101832 -0.000000000014 -798.357398101834 -0.000000000002 -798.357398102 11 7.953937277152e+02 -3.050034385249e+03 8.705498601611e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29190675. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 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 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 -88.118701 -18.697197 -14.105602 -9.988813 -9.978354 -9.963610 -9.959886 -9.953844 -9.924563 -9.906906 -7.718989 -5.741936 -5.737791 -5.728042 -0.949031 -0.890110 -0.784314 -0.737276 -0.715320 -0.663169 -0.600052 -0.581013 -0.563755 -0.489430 -0.476127 -0.453840 -0.439616 -0.413265 -0.402178 -0.382792 -0.374342 -0.366631 -0.331567 -0.323409 -0.311318 -0.302694 -0.277870 -0.226936 -0.168760 -0.165353 -0.083896 -0.040433 -0.031337 0.021161 0.057160 0.061875 0.077159 0.083277 0.103281 0.119257 0.126495 0.144894 0.150469 0.175332 0.187610 0.206418 0.211082 0.220175 0.243328 0.247611 0.258543 0.276008 0.281934 0.288725 0.295992 0.318994 0.339028 0.347492 0.363869 0.371748 0.382531 0.401363 0.410229 0.415801 0.441484 0.458960 0.470144 0.482037 0.514333 0.528101 0.555705 0.578051 0.581438 0.616068 0.631982 0.662333 0.702268 0.790728 0.806082 0.828257 0.847934 0.856525 0.875214 0.891627 0.915210 0.930132 0.971848 1.000154 1.040841 1.071074 1.082715 1.123110 1.138638 1.201623 1.231559 1.357443 1.446411 1.728711 5.097376 5.122389 5.190736 7.406293 22.316157 22.470645 22.489368 22.565182 22.572041 22.623317 22.705650 31.447053 41.607359 191.657800 121.096142 29.118297 22.045125 15.957864 15.953972 15.956794 15.956464 15.956192 15.955746 15.955251 18.393730 17.455236 17.460203 17.474329 1.885853 2.551801 1.617887 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2017-07-15T00:26:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O N C C C C C C C H H H H H H H 0.407485 -0.317642 -0.046681 -0.314538 -0.761215 -0.337743 -0.270287 0.283657 -0.187688 -0.310057 0.250214 0.269505 0.284512 0.293474 0.248827 0.234727 0.273451 0.00000 -9.96361 -9.95989 -9.95384 -9.92456 -9.90691 -7.71899 -5.74194 -5.73779 -5.72804 -0.94903 -0.89011 -0.78431 -0.73728 -0.71532 -0.66317 -0.60005 -0.58101 -0.56375 -0.48943 -0.47613 -0.45384 -0.43962 -0.41326 -0.40218 -0.38279 -0.37434 -0.36663 -0.33157 -0.32341 -0.31132 -0.30269 -0.27787 -0.22694 -0.16876 -0.16535 -0.08390 -0.04043 -0.03134 0.02116 0.05716 0.06188 0.07716 0.08328 0.10328 0.11926 0.12650 0.14489 0.15047 0.17533 0.18761 0.20642 0.21108 0.22017 0.24333 0.24761 0.25854 0.27601 0.28193 0.28873 0.29599 0.31899 0.33903 0.34749 0.36387 0.37175 0.38253 0.40136 0.41023 0.41580 0.44148 0.45896 0.47014 0.48204 0.51433 0.52810 0.55571 0.57805 0.58144 0.61607 0.63198 0.66233 0.70227 0.79073 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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|17 H 1S|2S 0.74111 1.22724 0.97906 1.00664 1.10007 0.85590 1.78803 1.79526 1.81024 0.21255 0.21111 0.20900 0.56514 0.66252 0.85126 0.27761 0.49292 0.87151 1.13253 0.85920 0.97037 0.87025 1.29030 1.02162 1.05584 0.45086 0.24059 0.40267 1.15927 0.83094 0.84076 0.67702 0.98728 1.00190 1.07991 0.10396 0.01672 0.37381 1.17434 0.81421 0.73991 0.61491 0.73558 0.92737 0.96842 0.04417 0.08379 0.19450 1.17431 0.81423 0.71636 0.79746 0.90258 0.79305 0.95306 0.17357 0.09401 0.29620 1.17446 0.81392 0.75188 0.64570 0.91622 0.79445 0.83371 0.04319 0.05710 0.25882 1.17427 0.81434 0.75183 0.45572 0.87932 0.87152 0.86809 0.05772 0.12061 0.26039 1.17447 0.81401 0.77834 0.28628 0.87910 0.88269 0.77107 -0.06841 0.06892 0.17869 1.17439 0.81417 0.75531 0.50661 0.91269 0.93957 0.76608 0.01559 0.03411 0.24778 1.17442 0.81412 0.75703 0.52444 0.93855 0.89885 0.75932 0.19347 -0.02931 0.26393 0.51122 0.24504 0.50967 0.22465 0.50771 0.21791 0.50946 0.20082 0.51314 0.23970 0.51266 0.26058 0.50973 0.23316 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O N C C C C C C C H H H H H H H 0.342823 -0.294220 -0.071579 -0.297208 -0.714833 -0.289447 -0.253817 0.234847 -0.166308 -0.294809 0.243736 0.265678 0.274381 0.289720 0.247160 0.226761 0.257113 0.00000 2.00707466e+00 2.68056978e+00 8.16215251e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1015 6.8133 0.2075 8.5141 -55.3005 -72.2253 -67.4315 -4.6775 -0.0171 -0.4549 9.6853 -7.2395 -2.4457 -4.6775 -0.0171 -0.4549 -17.3294 73.8148 0.7830 3.0856 28.5677 2.3117 -7.6759 8.3699 0.9409 -0.6779 -1035.0269 -813.1728 -91.8796 19.4243 -6.5892 11.8045 -0.9268 1.3349 -7.2010 -338.9274 -213.3854 -157.3918 -2.8004 -2.2376 25.9715 0 -798.3573981 2.809E-9 1.924E-4 7.2007482,-5.3823972,-1.818351,-3.477622,-0.0126926,-0.3382249 C01 [X(C7H7N1O1S1)] 2.0070747 2.6805698 0.0816215 @ -0.000308242 -0.000074666 -0.000013141 -0.000070594 -0.000211710 -0.000062946 -0.000061144 -0.000172515 -0.000104386 -0.000061394 -0.000072052 0.000191909 0.000183461 0.000331642 -0.000113946 0.000172695 -0.000072147 -0.000049939 -0.000059359 -0.000044343 0.000033892 0.000057933 0.000716661 0.000128779 0.000141844 0.000372065 0.000025335 0.000137393 -0.000823351 -0.000044876 -0.000005800 0.000021640 -0.000049905 -0.000024226 -0.000010764 -0.000023239 -0.000026375 -0.000009237 0.000058928 -0.000056059 -0.000074920 0.000030836 -0.000001099 0.000000895 0.000002402 -0.000019813 -0.000048516 -0.000008148 0.000000778 0.000171319 -0.000001555 146.14600000000002 AuxInfo=1/0/N:9,10,7,4,5,8,6,3,2,1/CRV:1.3,2.3,3.3,6.3,7.3,9.1/rA:17SO1NCCC3C3C3C3C3HHHHHHH/rB:;;s3;s1s4;s1s3;s3;s2s6;s7;s8s9;s4;s4;s5;s5;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000140981 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H7NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.14600000000002 0 1 AuxInfo=1/0/N:9,10,7,4,5,8,6,3,2,1/CRV:1.3,2.3,3.3,6.3,7.3,9.1/rA:17SO1NCCC3C3C3C3C3HHHHHHH/rB:;;s3;s1s4;s1s3;s3;s2s6;s7;s8s9;s4;s4;s5;s5;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8087.inp" -scrdir="/scratch/" chk=000140981-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 000140981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000817 0.000193 0.003765 0.001470 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.931637e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 585.7333895792 122 280 122 40 40 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.14600000000002 AuxInfo=1/0/N:9,10,7,4,5,8,6,3,2,1/CRV:1.3,2.3,3.3,6.3,7.3,9.1/rA:17SO1NCCC3C3C3C3C3HHHHHHH/rB:;;s3;s1s4;s1s3;s3;s2s6;s7;s8s9;s4;s4;s5;s5;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.110904 0.000000 2.688511 3.657022 0.000000 2.764099 4.802474 1.499637 0.000000 1.912237 4.695723 2.438075 1.538906 0.000000 1.810129 2.397714 1.370646 2.413869 2.589478 0.000000 4.018062 4.211949 1.383508 2.532062 3.739445 2.415349 0.000000 2.862455 1.288329 2.497242 3.806829 4.023163 1.462171 2.925503 0.000000 4.578163 3.717191 2.387672 3.793734 4.792861 2.773881 1.409007 2.511648 0.000000 4.143290 2.455836 2.784306 4.277127 4.906620 2.427721 2.456621 1.460651 1.405765 0.000000 3.728500 5.664654 2.137917 1.102959 2.203716 3.277646 2.717682 4.586511 4.093306 4.829804 0.000000 3.189892 5.199504 2.119296 1.105731 2.197529 2.940196 2.960537 4.246686 4.183009 4.689076 1.800897 0.000000 2.488571 5.503984 3.366233 2.201084 1.099040 3.513358 4.640149 4.933950 5.749680 5.872977 2.765785 2.425580 0.000000 2.478918 5.039619 2.915124 2.202983 1.100638 3.069659 4.083721 4.392892 5.096542 5.222107 2.446304 3.097839 1.806871 0.000000 4.799325 5.298281 2.120633 2.718731 4.122977 3.375334 1.089761 4.013325 2.220440 3.469683 2.510218 3.043643 4.915781 4.419811 0.000000 5.670527 4.622020 3.372890 4.677083 5.787655 3.867914 2.152466 3.501017 1.094329 2.174854 4.813667 5.010618 6.731986 6.048071 2.548325 0.000000 5.032878 2.720229 3.879146 5.371495 5.953725 3.423923 3.449471 2.184431 2.180576 1.094877 5.910843 5.756678 6.917568 6.234718 4.386901 2.521262 0.000000 C7H7NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.14600000000002 AuxInfo=1/0/N:9,10,7,4,5,8,6,3,2,1/CRV:1.3,2.3,3.3,6.3,7.3,9.1/rA:17SO1NCCC3C3C3C3C3HHHHHHH/rB:;;s3;s1s4;s1s3;s3;s2s6;s7;s8s9;s4;s4;s5;s5;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;; 1.7826362 1.1958130 0.7276791 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= 3081 NPrTT= 15455 LenC2= 2945 LenP2D= 10456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.54D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -798.112628354555 -797.176723130549 0.935905224006 -798.045918239333 -0.869195108785 -798.319307239102 -0.273388999769 -798.269051941743 0.050255297360 -798.343167202538 -0.074115260795 -798.356527500190 -0.013360297653 -798.357207862428 -0.000680362238 -798.357323895938 -0.000116033509 -798.357328843137 -0.000004947199 -798.357329825231 -0.000000982094 -798.357380547855 -0.000050722623 -798.357380698066 -0.000000150212 -798.357380676258 0.000000021809 -798.357380707702 -0.000000031444 -798.357380709718 -0.000000002017 -798.357380710201 -0.000000000482 -798.357380710243 -0.000000000043 -798.357380710246 -0.000000000003 -798.357380710245 0.000000000002 -798.357380710 20 7.953938770393e+02 -3.050034715999e+03 8.705500686705e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29190875. IVT= 64900 IEndB= 64900 NGot= 402653184 MDV= 374437029 LenX= 374437029 LenY= 374421704 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= 7503 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29182385. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.07D-15 1.85D-09 XBig12= 4.95D+02 1.59D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.07D-15 1.85D-09 XBig12= 2.17D+02 3.33D+00. 51 vectors produced by pass 2 Test12= 6.07D-15 1.85D-09 XBig12= 8.69D-01 1.18D-01. 51 vectors produced by pass 3 Test12= 6.07D-15 1.85D-09 XBig12= 5.57D-04 3.12D-03. 38 vectors produced by pass 4 Test12= 6.07D-15 1.85D-09 XBig12= 1.03D-07 4.97D-05. 6 vectors produced by pass 5 Test12= 6.07D-15 1.85D-09 XBig12= 2.00D-11 5.15D-07. 2 vectors produced by pass 6 Test12= 6.07D-15 1.85D-09 XBig12= 3.14D-15 9.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 250 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.242 -5.718 124.366 0.245 -1.036 48.330 277.531 -42.218 357.792 2.706 -6.948 74.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT418.100S 2017-07-15T00:27:53.000+02:00 -88.11870 -18.69719 -14.10559 -9.98881 -9.97835 -9.96361 -9.95989 -9.95384 -9.92456 -9.90690 -7.71899 -5.74193 -5.73779 -5.72804 -0.94903 -0.89011 -0.78431 -0.73727 -0.71532 -0.66317 -0.60005 -0.58101 -0.56375 -0.48943 -0.47612 -0.45384 -0.43961 -0.41326 -0.40217 -0.38279 -0.37434 -0.36663 -0.33156 -0.32340 -0.31131 -0.30269 -0.27787 -0.22694 -0.16875 -0.16535 -0.08389 -0.04042 -0.03133 0.02117 0.05717 0.06187 0.07715 0.08328 0.10329 0.11926 0.12650 0.14490 0.15047 0.17534 0.18763 0.20644 0.21111 0.22019 0.24334 0.24763 0.25858 0.27604 0.28197 0.28875 0.29600 0.31902 0.33902 0.34753 0.36392 0.37179 0.38251 0.40140 0.41025 0.41583 0.44149 0.45898 0.47019 0.48203 0.51433 0.52812 0.55569 0.57806 0.58144 0.61606 0.63198 0.66234 0.70225 0.79074 0.80609 0.82827 0.84794 0.85655 0.87524 0.89164 0.91522 0.93016 0.97186 1.00017 1.04088 1.07108 1.08282 1.12314 1.13865 1.20161 1.23159 1.35746 1.44647 1.72870 5.09737 5.12240 5.19071 7.40629 22.31616 22.47065 22.48937 22.56519 22.57205 22.62332 22.70565 31.44706 41.60736 191.65780 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O N C C C C C C C H H H H H H H 0.342761 -0.294237 -0.071690 -0.297254 -0.714803 -0.289226 -0.253727 0.234794 -0.166357 -0.294770 0.243725 0.265685 0.274384 0.289715 0.247147 0.226752 0.257099 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O N C C C C C C C 0.342761 -0.294237 -0.071690 0.212156 -0.150703 -0.289226 -0.006580 0.234794 0.060395 -0.037670 0.00000 -1.45728642e+00 -3.01575098e+00 3.77148815e-02 1.35242435e+02 -5.71794900e+00 1.24365738e+02 2.45178257e-01 -1.03582213e+00 4.83296650e+01 -7.0423 -3.6990 0.0009 0.0009 0.0012 8.0798 116.3363 134.3630 201.3255 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 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 116.3359 134.3617 201.3251 221.7737 231.9380 424.7181 455.4782 468.0077 501.5772 540.5215 571.5640 602.0744 641.0622 670.0496 718.3865 751.5897 838.8197 856.7530 947.4116 973.1208 1005.0164 1016.6413 1044.3562 1097.9542 1141.7391 1171.9154 1189.2670 1205.6813 1274.7249 1314.6899 1324.5995 1353.9077 1441.8257 1455.3658 1464.9869 1471.4684 1531.4401 1573.3911 3010.4348 3055.1147 3085.8025 3141.5323 3150.3858 3170.9060 3209.9427 5.6607 2.8950 3.3061 5.8335 4.9450 10.3101 4.6156 4.3421 5.4594 4.3453 5.6233 6.9388 3.5896 1.3232 3.1130 4.1041 1.5854 1.7812 1.2956 2.4870 1.6792 3.1666 3.3107 2.0352 1.7169 1.2878 1.3965 1.6414 1.2580 1.8303 1.9882 1.9817 2.0597 1.1991 2.5388 1.7846 4.4233 7.6386 1.0605 1.0613 1.1025 1.1084 1.0874 1.0954 1.0966 0.0451 0.0308 0.0790 0.1690 0.1567 1.0958 0.5642 0.5603 0.8092 0.7480 1.0824 1.4820 0.8692 0.3500 0.9466 1.3660 0.6573 0.7703 0.6852 1.3876 0.9993 1.9283 2.1275 1.4455 1.3187 1.0421 1.1637 1.4058 1.2044 1.8639 2.0553 2.1403 2.5228 1.4964 3.2104 2.2767 6.1122 11.1413 5.6625 5.8365 6.1852 6.4453 6.3588 6.4890 6.6573 0.7729 1.9224 1.9065 3.5525 2.5790 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