Gaussian 09 GINC-KIMIK2120 CBGUSER 000002915 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.18619999999999 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:20SSNNCCCCHHHHHHHHHHHH/rB:s1;;;s1;s2;s3s5;s4s6;s5;s5;s6;s6;s7;s7;s8;s8;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-582.inp" -scrdir="/scratch/" chk=000002915.chk nprocshared=8 mem=21GB #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 000002915 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 1 1 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 2 5 6 7 17 18 8 19 20 7 9 10 8 11 12 13 14 15 16 2.0552 1.8162 1.8091 1.4598 1.0193 1.0192 1.4599 1.0195 1.0194 1.5237 1.0958 1.0958 1.5236 1.0958 1.0959 1.0958 1.096 1.0957 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 17 8 8 19 1 1 1 7 7 9 2 2 2 8 8 11 3 3 3 5 5 13 4 4 4 6 6 15 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 17 18 18 19 20 20 7 9 10 9 10 10 8 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 101.5293 101.757 109.6893 109.3389 106.2561 109.6337 109.6346 105.9278 110.3392 108.9108 108.9227 110.0343 110.0203 108.5747 110.3413 109.0027 108.9062 109.9954 110.0588 108.4971 109.8492 108.5834 108.8895 110.6698 110.8046 107.9816 109.8501 108.6017 108.6011 110.9939 110.993 107.7205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 2 1 1 1 17 17 17 18 18 18 19 19 19 20 20 20 1 1 1 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 7 9 10 8 11 12 5 13 14 5 13 14 6 15 16 6 15 16 3 13 14 3 13 14 3 13 14 4 15 16 4 15 16 4 15 16 90.0012 179.9984 -59.1243 59.1307 -179.9941 -59.1049 59.1 -60.8844 177.9649 60.6246 -177.0316 61.8176 -55.5226 57.9416 -63.619 179.5008 -57.9473 -179.5079 63.6119 -179.9768 -60.0883 59.6678 59.8192 179.7077 -60.5362 -59.767 60.1216 179.8777 -179.9836 -59.8654 59.8995 59.7219 179.84 -60.395 -59.7682 60.3499 -179.8851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 120 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 20 20 20 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= 3240 NPrTT= 15080 LenC2= 2956 LenP2D= 9403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.06D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00231 0.00256 0.00402 0.00457 0.00865 0.01698 0.01818 0.02170 0.04173 0.04637 0.04902 0.05108 0.05201 0.05489 0.05686 0.05707 0.09048 0.09465 0.10441 0.11046 0.12517 0.12917 0.13559 0.13622 0.13820 0.15923 0.16010 0.16035 0.16237 0.21819 0.22027 0.22114 0.22528 0.24857 0.24995 0.25256 0.25946 0.29388 0.29984 0.33869 0.34143 0.34146 0.34150 0.34154 0.34166 0.34216 0.34282 0.36180 0.39907 0.43971 0.44429 0.44464 0.46175 RFO step: Lambda=-9.92834792D-08. 1 2 3 0.00144865 0.00000152 0.00000000 0.00000174 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 4.29264 3.60475 3.60458 2.78093 1.93036 1.92826 2.77969 1.93396 1.93383 2.91958 2.08469 2.07824 2.93911 2.08565 2.08401 2.08897 2.10652 2.08895 2.08917 1.75441 1.76478 2.02272 2.02803 1.98431 2.01033 2.01184 1.96858 1.89772 1.88890 1.89597 1.93920 1.92699 1.91407 1.90987 1.89172 1.87871 1.93405 1.93576 1.91237 1.90781 1.89250 1.98577 1.90056 1.91023 1.86500 1.97547 1.89798 1.89545 1.91122 1.91579 1.86455 1.60688 3.06722 -1.10765 0.96947 3.05635 -1.11587 0.95117 -1.34596 2.86754 0.79513 2.53835 0.46866 -1.60374 1.16083 -0.96731 -2.99020 -1.17885 2.97619 0.95331 3.12353 -1.09500 0.93797 1.04647 3.11113 -1.13909 -1.08124 0.98342 3.01639 -3.13852 -1.01781 1.02390 1.05960 -3.10287 -1.06116 -1.06845 1.05226 3.09398 0.00003 -0.00003 0.00002 -0.00007 -0.00003 -0.00002 0.00006 0.00003 0.00003 -0.00002 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00007 -0.00010 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00030 0.00017 0.00036 -0.00007 -0.00007 -0.00010 0.00029 0.00010 0.00012 -0.00006 -0.00005 -0.00003 -0.00034 -0.00003 -0.00003 0.00004 -0.00013 -0.00001 -0.00005 -0.00028 -0.00032 0.00058 0.00054 0.00046 -0.00041 -0.00044 -0.00054 0.00006 -0.00012 -0.00010 0.00005 0.00008 0.00003 -0.00003 -0.00032 -0.00008 0.00019 0.00016 0.00006 0.00024 0.00023 -0.00034 0.00006 -0.00013 -0.00005 -0.00006 -0.00021 -0.00014 0.00025 0.00009 0.00007 -0.00027 0.00122 0.00124 0.00115 0.00096 0.00098 0.00083 -0.00161 -0.00195 -0.00184 -0.00381 -0.00415 -0.00404 -0.00037 -0.00049 -0.00039 0.00142 0.00130 0.00140 0.00017 0.00062 0.00052 0.00025 0.00070 0.00061 0.00013 0.00058 0.00049 -0.00020 -0.00034 -0.00005 0.00010 -0.00004 0.00025 -0.00023 -0.00036 -0.00007 -0.00002 -0.00012 0.00003 -0.00025 -0.00010 -0.00007 0.00020 0.00007 0.00006 0.00005 0.00002 0.00004 -0.00012 0.00002 0.00001 -0.00005 0.00007 -0.00003 0.00003 -0.00010 -0.00022 0.00000 0.00013 0.00017 -0.00023 -0.00023 -0.00023 0.00013 0.00000 -0.00002 -0.00010 0.00013 -0.00014 0.00024 -0.00005 -0.00014 -0.00005 0.00007 -0.00007 0.00006 -0.00029 0.00005 0.00006 0.00016 -0.00005 0.00003 -0.00012 0.00005 -0.00003 0.00012 -0.00005 0.00064 -0.00076 -0.00080 -0.00098 -0.00039 -0.00034 -0.00052 -0.00007 -0.00001 0.00022 -0.00052 -0.00046 -0.00023 0.00001 0.00011 0.00022 0.00088 0.00099 0.00109 0.00014 -0.00014 -0.00008 0.00011 -0.00017 -0.00011 0.00027 -0.00001 0.00005 0.00026 0.00010 0.00008 0.00020 0.00004 0.00003 0.00027 0.00012 0.00010 0.00029 0.00004 0.00040 -0.00032 -0.00017 -0.00017 0.00049 0.00017 0.00018 -0.00002 -0.00003 0.00001 -0.00045 -0.00002 -0.00002 0.00000 -0.00006 -0.00004 -0.00002 -0.00038 -0.00054 0.00058 0.00067 0.00063 -0.00064 -0.00066 -0.00078 0.00019 -0.00012 -0.00012 -0.00005 0.00020 -0.00011 0.00022 -0.00038 -0.00022 0.00014 0.00022 0.00000 0.00030 -0.00005 -0.00028 0.00012 0.00003 -0.00010 -0.00003 -0.00034 -0.00009 0.00022 0.00021 0.00002 0.00037 0.00047 0.00044 0.00017 0.00058 0.00064 0.00031 -0.00169 -0.00196 -0.00163 -0.00433 -0.00461 -0.00427 -0.00035 -0.00038 -0.00017 0.00231 0.00228 0.00249 0.00030 0.00048 0.00044 0.00037 0.00054 0.00050 0.00040 0.00057 0.00053 0.00005 -0.00024 0.00003 0.00030 0.00001 0.00028 0.00005 -0.00024 0.00003 4.29293 3.60479 3.60498 2.78061 1.93019 1.92810 2.78019 1.93413 1.93401 2.91956 2.08466 2.07824 2.93866 2.08564 2.08399 2.08896 2.10646 2.08891 2.08915 1.75404 1.76424 2.02330 2.02870 1.98494 2.00969 2.01118 1.96780 1.89791 1.88877 1.89585 1.93915 1.92720 1.91396 1.91008 1.89134 1.87849 1.93419 1.93599 1.91237 1.90810 1.89245 1.98549 1.90068 1.91026 1.86490 1.97545 1.89764 1.89536 1.91145 1.91600 1.86457 1.60725 3.06768 -1.10720 0.96964 3.05693 -1.11523 0.95148 -1.34765 2.86557 0.79351 2.53402 0.46406 -1.60801 1.16048 -0.96769 -2.99037 -1.17654 2.97848 0.95580 3.12383 -1.09452 0.93841 1.04684 3.11167 -1.13859 -1.08084 0.98399 3.01692 -3.13847 -1.01805 1.02394 1.05990 -3.10287 -1.06089 -1.06840 1.05202 3.09400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000022 0.005373 0.001449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.973032e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 2 5 6 7 17 18 8 19 20 7 9 10 8 11 12 13 14 15 16 2.2716 1.9075 1.9075 1.4716 1.0215 1.0204 1.471 1.0234 1.0233 1.545 1.1032 1.0998 1.5553 1.1037 1.1028 1.1054 1.1147 1.1054 1.1055 -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|-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 7 7 17 8 8 19 1 1 1 7 7 9 2 2 2 8 8 11 3 3 3 5 5 13 4 4 4 6 6 15 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 17 18 18 19 20 20 7 9 10 9 10 10 8 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 100.5205 101.1142 115.8931 116.1973 113.6924 115.1835 115.27 112.7915 108.7314 108.2259 108.631 111.1082 110.4087 109.668 109.4273 108.3874 107.6423 110.8128 110.9111 109.5705 109.3093 108.4324 113.7762 108.8941 109.4481 106.8566 113.1863 108.746 108.6014 109.5051 109.7664 106.831 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 5 2 2 2 1 1 1 17 17 17 18 18 18 19 19 19 20 20 20 1 1 1 9 9 9 10 10 10 2 2 2 11 11 11 12 12 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 7 9 10 8 11 12 5 13 14 5 13 14 6 15 16 6 15 16 3 13 14 3 13 14 3 13 14 4 15 16 4 15 16 4 15 92.0677 175.7385 -63.4634 55.5463 175.1162 -63.9347 54.498 -77.1177 164.2979 45.5578 145.4369 26.8525 -91.8876 66.5107 -55.423 -171.3258 -67.5429 170.5234 54.6206 178.9649 -62.7386 53.7417 59.9584 178.2548 -65.2649 -61.9506 56.3459 172.8262 -179.8239 -58.3161 58.6654 60.7105 -177.7816 -60.8001 -61.2176 60.2903 -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 0 140.18619999999999 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:20SSNNCCCCHHHHHHHHHHHH/rB:s1;;;s1;s2;s3s5;s4s6;s5;s5;s6;s6;s7;s7;s8;s8;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.055216 0.000000 4.060565 5.435282 0.000000 5.434871 4.053896 8.009010 0.000000 1.816226 3.002450 2.441968 5.991509 0.000000 3.001966 1.809063 5.993022 2.441960 3.751047 0.000000 2.746637 4.410117 1.459829 7.269017 1.523679 5.061126 0.000000 4.409248 2.740453 7.267588 1.459934 5.058977 1.523550 6.455576 0.000000 2.406111 3.107194 2.694202 5.337512 1.095762 3.350648 2.160147 4.581303 0.000000 2.406297 3.107448 2.693590 6.379613 1.095794 4.187089 2.159994 5.301230 1.779444 0.000000 3.108313 2.400958 5.339848 2.692842 3.351173 1.095843 4.583724 2.159602 2.677322 3.886070 0.000000 3.106829 2.399682 6.384328 2.694193 4.189435 1.095899 5.306546 2.160447 3.887001 4.799699 1.778729 0.000000 2.944556 4.740080 2.085981 7.996500 2.168163 5.667587 1.095752 7.069143 3.073558 2.506681 5.358259 5.854035 0.000000 2.942926 4.740576 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1.105433 7.384604 3.097697 2.487815 5.690445 6.076868 0.000000 2.918322 4.953260 2.175079 7.700021 2.185498 5.404163 1.114724 6.927775 2.571110 3.099259 4.970336 5.365723 1.783044 0.000000 4.936846 2.983343 8.325717 2.104943 5.945037 2.188391 7.369718 1.105425 5.678059 6.078051 3.108832 2.540905 7.791193 7.468453 0.000000 5.010718 2.990654 7.628566 2.103179 5.436113 2.191848 6.943394 1.105539 4.974671 5.427957 2.547177 3.111312 7.499263 7.196832 1.775357 0.000000 4.589835 5.985245 1.021502 8.346230 2.875917 6.333473 2.126502 7.658036 2.744959 3.288340 5.580262 6.646701 2.989995 2.485063 8.417525 7.619382 0.000000 4.893899 6.518090 1.020394 9.512527 3.328991 7.275494 2.129002 8.639385 3.729661 3.471054 6.704472 7.556915 2.320549 2.750348 9.257872 8.588550 1.709487 0.000000 5.935021 4.598107 8.898936 1.023407 6.778347 2.861909 8.031476 2.119479 6.207539 7.212316 3.250215 2.745614 8.680899 7.859126 2.443016 2.996260 8.735276 9.892531 0.000000 6.000704 4.605759 8.285081 1.023339 6.361897 2.870679 7.666015 2.120396 5.606059 6.701267 2.750140 3.268560 8.437614 7.621043 2.997420 2.437425 8.009585 9.302530 1.704693 0.000000 2.7513693 0.4502362 0.4142270 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= 116 116 116 116 116 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 15080 LenC2= 2913 LenP2D= 9181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.74D-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= 115 115 115 115 115 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1064.45505449506 -1064.09379879952 0.361255695537 -1064.60479640633 -0.510997606808 -1064.66581033452 -0.061013928185 -1064.67550634204 -0.009696007525 -1064.67810396672 -0.002597624675 -1064.67840982807 -0.000305861357 -1064.67841857129 -0.000008743220 -1064.67842243314 -0.000003861843 -1064.67852985444 -0.000107421299 -1064.67852992831 -0.000000073871 -1064.67852990992 0.000000018385 -1064.67852996280 -0.000000052875 -1064.67852996354 -0.000000000746 -1064.67852996358 -0.000000000035 -1064.67852996358 -0.000000000001 -1064.67852996 16 1.062012319256e+03 -3.583668428794e+03 9.238729808829e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27376725. IVT= 63470 IEndB= 63470 NGot= 2818572288 MDV= 2792151389 LenX= 2792151389 LenY= 2792136548 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. -4.81924595e-01 1.16203766e+00 9.59314567e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.041721005 -0.022734149 0.050576271 0.036804336 -0.024893723 -0.050968889 -0.007128595 0.008156282 -0.008459129 0.007033003 0.007251331 0.004192327 -0.013406800 0.013737881 -0.012642663 0.007020436 0.011098026 0.009704653 0.000665479 -0.003200971 0.004289703 0.002053170 -0.001475296 -0.003857744 0.002737580 0.006227290 -0.000908856 -0.001631462 0.000138167 -0.003911422 -0.002017274 0.006239787 0.000829051 0.000579091 -0.000882221 0.005769275 -0.001067437 -0.006320200 -0.000467790 0.008227142 -0.005303432 0.014348842 0.001886267 -0.005644520 -0.001275649 -0.000921748 0.000031730 -0.006064777 0.006074258 0.009722571 -0.005571736 -0.013065344 -0.001133720 -0.001251576 0.008479623 -0.003888370 0.009733360 -0.000600719 0.012873540 -0.004063249 0.050968889 0.014025328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1064.70485550307 -1064.70488056479 -0.000025061720 -1064.70488049185 0.000000072944 -1064.70488081929 -0.000000327440 -1064.70488083451 -0.000000015223 -1064.70488083480 -0.000000000289 -1064.70488083486 -0.000000000063 -1064.70488083487 -0.000000000006 -1064.70488083486 0.000000000008 -1064.70488083 9 1.061096203116e+03 -3.536117485840e+03 9.010130407259e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27372297. IVT= 63470 IEndB= 63470 NGot= 2818572288 MDV= 2792151389 LenX= 2792151389 LenY= 2792136548 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. (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 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 -88.091760 -88.091160 -13.982198 -13.979551 -9.933353 -9.932395 -9.921725 -9.918429 -7.690642 -7.690090 -5.715486 -5.714837 -5.709603 -5.709053 -5.698618 -5.698130 -0.808311 -0.805082 -0.723572 -0.691144 -0.632170 -0.583174 -0.542756 -0.523165 -0.462606 -0.457341 -0.419435 -0.403839 -0.394579 -0.390605 -0.359246 -0.353028 -0.332026 -0.315941 -0.313733 -0.300124 -0.272428 -0.202662 -0.198087 -0.181890 -0.178920 -0.091029 0.010025 0.013904 0.068782 0.070504 0.089819 0.117327 0.119214 0.125052 0.125932 0.133145 0.169694 0.175238 0.179861 0.189277 0.196199 0.201380 0.208310 0.222479 0.258373 0.265893 0.280386 0.290433 0.293632 0.323583 0.338158 0.342644 0.354507 0.368830 0.398554 0.431313 0.487572 0.492698 0.509016 0.527393 0.555916 0.567184 0.592317 0.595418 0.628367 0.635572 0.653184 0.698810 0.723665 0.774971 0.849340 0.899254 0.916840 0.932148 0.936760 0.942863 0.956208 0.970601 1.003764 1.045524 1.070048 1.087089 1.111193 1.124608 1.207930 1.227569 1.363185 1.374423 5.102315 5.133427 5.135636 5.147992 5.199307 5.243736 7.314891 7.339189 22.493398 22.500077 22.612118 22.620408 31.446176 31.448290 191.540435 191.556395 121.096565 121.096568 22.050083 22.050416 15.960596 15.960307 15.957291 15.957189 18.395500 18.395440 17.454207 17.454310 17.462880 17.462814 17.477303 17.477176 1.770649 1.774347 1.907756 1.674528 1.861813 1.981705 1.508699 1.844663 1.123248 1.175331 1.348884 1.409253 1.153532 1.093049 1.254156 1.300533 1.691000 1.151108 1.182202 1.654264 1.864789 1.793215 1.840310 1.735947 1.744478 2.505078 2.001061 2.027880 1.271506 1.307734 1.047017 1.122866 1.216170 1.189185 1.356303 1.161737 1.313709 1.230177 1.349559 1.297130 1.363331 1.401758 1.336644 1.395834 1.333940 1.472706 1.115337 1.179326 1.170020 1.433069 1.401921 1.723558 1.999013 1.844799 2.584662 2.503686 2.513533 2.307273 2.514436 2.669531 2.294882 2.421886 2.530718 2.536327 2.166175 2.508311 2.306569 2.325719 2.611667 2.796472 2.607327 3.136895 3.113686 3.116865 3.283389 3.196051 2.706750 2.700417 2.934177 2.921991 2.520020 2.600661 2.657178 2.648847 3.010967 3.033572 3.010625 3.022572 13.830790 13.866198 13.880524 13.845667 13.827209 13.902109 29.687989 29.643114 57.409449 57.409145 57.379371 57.380217 80.073751 80.073639 495.076014 495.093073 1.061096203116D+03 PT523.299S 2017-04-13T00:43:50.000+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 S S N N C C C C H H H H H H H H H H H H 0.042110 0.057278 -0.523070 -0.484294 -0.664969 -0.689439 -0.360597 -0.386804 0.242792 0.301038 0.252021 0.269307 0.237373 0.200560 0.238442 0.235438 0.251206 0.268917 0.257644 0.255050 0.00000 -9.93239 -9.92172 -9.91843 -7.69064 -7.69009 -5.71549 -5.71484 -5.70960 -5.70905 -5.69862 -5.69813 -0.80831 -0.80508 -0.72357 -0.69114 -0.63217 -0.58317 -0.54276 -0.52316 -0.46261 -0.45734 -0.41944 -0.40384 -0.39458 -0.39061 -0.35925 -0.35303 -0.33203 -0.31594 -0.31373 -0.30012 -0.27243 -0.20266 -0.19809 -0.18189 -0.17892 -0.09103 0.01003 0.01390 0.06878 0.07050 0.08982 0.11733 0.11921 0.12505 0.12593 0.13315 0.16969 0.17524 0.17986 0.18928 0.19620 0.20138 0.20831 0.22248 0.25837 0.26589 0.28039 0.29043 0.29363 0.32358 0.33816 0.34264 0.35451 0.36883 0.39855 0.43131 0.48757 0.49270 0.50902 0.52739 0.55592 0.56718 0.59232 0.59542 0.62837 0.63557 0.65318 0.69881 0.72366 0.77497 0.84934 0.89925 0.91684 0.93215 0.93676 0.94286 0.95621 0.97060 1.00376 1.04552 1.07005 1.08709 1.11119 1.12461 1.20793 1.22757 1.36319 1.37442 5.10231 5.13343 5.13564 5.14799 5.19931 5.24374 7.31489 7.33919 22.49340 22.50008 22.61212 22.62041 31.44618 31.44829 191.54043 191.55639 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 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 -88.09176 -88.09116 -13.98220 -13.97955 -9.93335 -9.93239 -9.92172 -9.91843 -7.69064 -7.69009 -5.71549 -5.71484 -5.70960 -5.70905 -5.69862 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H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|10 H 1S|2S|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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74114 1.22721 0.97933 1.00795 1.08410 0.92404 1.78968 1.80310 1.79919 0.21294 0.21084 0.21175 0.57122 0.75055 0.69254 0.51157 0.74831 0.73735 0.74114 1.22720 0.97942 1.00789 1.08534 0.92226 1.78931 1.80364 1.79887 0.21298 0.21073 0.21178 0.56701 0.75797 0.68858 0.49853 0.75717 0.72496 1.15922 0.83136 0.82458 0.74109 0.96218 0.92732 1.20732 0.22034 0.16668 0.54875 1.15928 0.83127 0.83347 0.73319 1.13264 0.93142 1.01941 0.47838 0.15835 0.27357 1.17443 0.81414 0.72713 0.74357 0.84234 0.86095 0.90919 0.09931 0.20108 0.22278 1.17445 0.81414 0.72651 0.75651 0.84255 0.86753 0.89937 0.11233 0.21333 0.22177 1.17435 0.81437 0.73069 0.60978 0.84531 0.87068 0.90283 0.08308 0.14027 0.16769 1.17435 0.81436 0.73102 0.60575 0.82568 0.88946 0.90561 0.07296 0.16574 0.15876 0.51129 0.24385 0.50836 0.20648 0.51062 0.24271 0.50927 0.22996 0.51396 0.25993 0.51326 0.27979 0.51332 0.25648 0.51374 0.25984 0.50145 0.22596 0.50030 0.21292 0.50150 0.22433 0.50174 0.22536 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S N N C C C C H H H H H H H H H H H H -0.002813 0.015205 -0.588855 -0.550971 -0.594932 -0.628489 -0.339064 -0.343679 0.244862 0.285166 0.246674 0.260769 0.226108 0.206948 0.230202 0.226425 0.272591 0.286779 0.274171 0.272904 0.00000 -5.88215553e-01 1.23414342e+00 6.92822291e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4951 3.1369 1.7610 3.8957 -57.0727 -64.6258 -67.0133 -1.5417 2.2848 2.1857 5.8313 -1.7219 -4.1094 -1.5417 2.2848 2.1857 -114.8282 66.8951 -3.4397 -0.2694 21.4738 32.5934 16.2260 13.5600 0.3162 -2.1399 -2826.7994 -431.4563 -195.4717 -108.8724 121.6802 3.9565 3.8328 35.7803 3.0426 -491.5968 -505.0607 -111.8286 37.1417 12.2372 17.0951 0 -1064.7048808 3.95E-9 3.476E-5 4.3353959,-1.2801935,-3.0552024,-1.1462397,1.6987117,1.6249974 C01 [X(C4H12N2S2)] -0.5882156 1.2341434 0.6928223 @ -0.000028412 0.000026296 0.000032572 -0.000003937 -0.000013860 -0.000056685 -0.000010463 -0.000032523 0.000066860 0.000089925 0.000007919 -0.000038247 -0.000016081 -0.000041474 0.000031807 0.000101457 0.000025996 -0.000005051 0.000017854 0.000055137 -0.000066279 -0.000143276 -0.000041608 0.000006239 0.000000462 -0.000001560 -0.000006164 0.000019606 0.000003143 -0.000005164 -0.000011877 -0.000009011 -0.000004169 -0.000012993 -0.000002711 -0.000004746 -0.000010056 0.000009683 0.000001680 -0.000008728 -0.000002359 0.000005817 0.000011373 0.000016340 0.000007526 0.000015273 -0.000003772 0.000000300 0.000003763 -0.000027661 -0.000017666 0.000025104 0.000000716 -0.000008417 -0.000008875 0.000004596 0.000032422 -0.000030120 0.000026714 0.000027364 140.18619999999999 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:20SSNNCCCCHHHHHHHHHHHH/rB:s1;;;s1;s2;s3s5;s4s6;s5;s5;s6;s6;s7;s7;s8;s8;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000002915 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C4H12N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.18619999999999 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:20SSNNCCCCHHHHHHHHHHHH/rB:s1;;;s1;s2;s3s5;s4s6;s5;s5;s6;s6;s7;s7;s8;s8;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16787.inp" -scrdir="/scratch/" chk=000002915-Freq.chk nprocshared=8 mem=21GB #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 000002915 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 1 1 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 (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| 0.000152 0.000036 0.018869 0.007887 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.138041e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 509.3033821425 120 264 120 41 41 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.18619999999999 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:20SSNNCCCCHHHHHHHHHHHH/rB:s1;;;s1;s2;s3s5;s4s6;s5;s5;s6;s6;s7;s7;s8;s8;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.271569 0.000000 4.147407 5.671652 0.000000 5.753807 4.194709 8.509732 0.000000 1.907550 3.221975 2.460932 6.395711 0.000000 3.235572 1.907463 6.313428 2.526695 4.024855 0.000000 2.813987 4.646495 1.471606 7.742361 1.544975 5.382051 0.000000 4.672197 2.833887 7.669426 1.470950 5.396945 1.555310 6.832233 0.000000 2.484362 3.333105 2.730623 5.784715 1.103168 3.631288 2.198072 4.959165 0.000000 2.487692 3.254069 2.734523 6.711140 1.099756 4.393638 2.186644 5.581308 1.800864 0.000000 3.356869 2.486900 5.703558 2.812737 3.641824 1.103680 4.954661 2.203847 2.983251 4.089421 0.000000 3.245328 2.475820 6.622209 2.817681 4.376966 1.102811 5.547111 2.204443 4.065971 4.931033 1.802696 0.000000 2.992371 4.922544 2.101505 8.411255 2.171409 5.951290 1.105433 7.384604 3.097697 2.487814 5.690445 6.076868 0.000000 2.918322 4.953260 2.175079 7.700020 2.185497 5.404162 1.114724 6.927775 2.571110 3.099259 4.970335 5.365723 1.783044 0.000000 4.936846 2.983343 8.325718 2.104943 5.945038 2.188391 7.369718 1.105425 5.678059 6.078051 3.108832 2.540906 7.791194 7.468453 0.000000 5.010718 2.990654 7.628566 2.103179 5.436113 2.191848 6.943394 1.105539 4.974670 5.427957 2.547177 3.111312 7.499263 7.196831 1.775357 0.000000 4.589835 5.985245 1.021503 8.346230 2.875917 6.333473 2.126502 7.658036 2.744959 3.288341 5.580261 6.646701 2.989994 2.485063 8.417525 7.619381 0.000000 4.893899 6.518090 1.020393 9.512527 3.328991 7.275494 2.129002 8.639386 3.729661 3.471054 6.704472 7.556914 2.320548 2.750349 9.257872 8.588550 1.709488 0.000000 5.935021 4.598107 8.898936 1.023407 6.778347 2.861909 8.031476 2.119478 6.207539 7.212315 3.250215 2.745615 8.680899 7.859125 2.443016 2.996260 8.735275 9.892531 0.000000 6.000703 4.605758 8.285081 1.023338 6.361897 2.870679 7.666015 2.120396 5.606059 6.701266 2.750140 3.268560 8.437614 7.621043 2.997420 2.437424 8.009584 9.302530 1.704693 0.000000 C4H12N2S2 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 0 140.18619999999999 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:20SSNNCCCCHHHHHHHHHHHH/rB:s1;;;s1;s2;s3s5;s4s6;s5;s5;s6;s6;s7;s7;s8;s8;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 2.7513699 0.4502362 0.4142270 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= 3240 NPrTT= 15080 LenC2= 2913 LenP2D= 9181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.74D-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= 115 115 115 115 115 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1064.48739928264 -1064.05998312931 0.427416153327 -1064.60261069692 -0.542627567617 -1064.68913341162 -0.086522714694 -1064.69923395014 -0.010100538526 -1064.70398716517 -0.004753215025 -1064.70439471415 -0.000407548977 -1064.70482434275 -0.000429628599 -1064.70483358911 -0.000009246367 -1064.70483533727 -0.000001748158 -1064.70488162467 -0.000046287401 -1064.70488169809 -0.000000073420 -1064.70488168380 0.000000014291 -1064.70488173884 -0.000000055040 -1064.70488173932 -0.000000000479 -1064.70488173933 -0.000000000009 -1064.70488173934 -0.000000000008 -1064.70488174 17 1.061096170440e+03 -3.536117409560e+03 9.010129752380e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27372497. IVT= 63670 IEndB= 63670 NGot= 2818572288 MDV= 2792151189 LenX= 2792151189 LenY= 2792136348 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27358604. 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.14D-15 1.59D-09 XBig12= 2.75D+02 8.53D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.14D-15 1.59D-09 XBig12= 6.95D+01 2.04D+00. 60 vectors produced by pass 2 Test12= 5.14D-15 1.59D-09 XBig12= 9.33D-01 2.96D-01. 60 vectors produced by pass 3 Test12= 5.14D-15 1.59D-09 XBig12= 6.17D-04 3.16D-03. 27 vectors produced by pass 4 Test12= 5.14D-15 1.59D-09 XBig12= 1.30D-08 1.29D-05. 3 vectors produced by pass 5 Test12= 5.14D-15 1.59D-09 XBig12= 6.64D-13 1.79D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 270 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.461 4.364 82.893 -0.931 -0.678 72.002 244.988 11.196 142.338 -19.863 -2.210 134.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT275.600S 2017-04-13T00:44:38.000+02:00 -88.09176 -88.09116 -13.98220 -13.97955 -9.93335 -9.93240 -9.92173 -9.91843 -7.69065 -7.69009 -5.71549 -5.71484 -5.70961 -5.70905 -5.69862 -5.69813 -0.80831 -0.80508 -0.72357 -0.69114 -0.63217 -0.58317 -0.54276 -0.52317 -0.46261 -0.45734 -0.41943 -0.40384 -0.39458 -0.39061 -0.35925 -0.35303 -0.33203 -0.31594 -0.31373 -0.30012 -0.27243 -0.20266 -0.19809 -0.18189 -0.17892 -0.09103 0.01002 0.01390 0.06878 0.07050 0.08982 0.11733 0.11921 0.12505 0.12593 0.13314 0.16969 0.17524 0.17986 0.18928 0.19620 0.20138 0.20831 0.22248 0.25837 0.26589 0.28039 0.29043 0.29363 0.32358 0.33816 0.34264 0.35450 0.36883 0.39855 0.43131 0.48757 0.49270 0.50901 0.52739 0.55592 0.56718 0.59231 0.59542 0.62837 0.63557 0.65319 0.69881 0.72366 0.77497 0.84934 0.89925 0.91684 0.93215 0.93676 0.94286 0.95621 0.97060 1.00376 1.04552 1.07005 1.08709 1.11119 1.12461 1.20793 1.22757 1.36318 1.37442 5.10231 5.13343 5.13564 5.14799 5.19931 5.24373 7.31489 7.33919 22.49340 22.50008 22.61212 22.62041 31.44618 31.44829 191.54043 191.55639 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 S S N N C C C C H H H H H H H H H H H H -0.002816 0.015210 -0.588851 -0.550978 -0.594925 -0.628499 -0.339080 -0.343669 0.244863 0.285168 0.246676 0.260769 0.226108 0.206950 0.230202 0.226423 0.272592 0.286780 0.274172 0.272906 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S S N N C C C C -0.002816 0.015210 -0.029479 -0.003900 -0.064895 -0.121053 0.093977 0.112956 0.00000 -6.10684445e-01 1.24258819e+00 6.57366235e-01 1.54460682e+02 4.36382162e+00 8.28927486e+01 -9.30547121e-01 -6.78363576e-01 7.20019420e+01 -9.6053 -0.0036 -0.0025 -0.0017 6.0889 11.8103 32.1609 51.7584 56.6740 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 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 32.1437 50.9820 56.5743 99.3114 103.4638 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