Gaussian 09 GINC-KIMIK2062 CBGUSER 000145717 EM64L-G09RevD.01 21-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 180.14079999999996 0 1 AuxInfo=1/0/N:8,11,9,12,7,10,6,5,3,4,2,1/E:(9,10)/CRV:1.3,2.3,4.2,5.3,6.3,7.1,9.1,10.1/rA:16SOO1O1NN1C3C3CC3C3C2HHHH/rB:;;;s3s4;;s2;s7;s1s7;s2s5;s8s10;s1s6;s8;s9;s9;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3657.inp" -scrdir="/scratch/" chk=000145717.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 000145717 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 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 1 1 2 2 3 4 5 6 7 7 8 8 9 9 10 11 9 12 7 10 5 5 10 12 8 9 11 13 14 15 11 16 1.828 1.6883 1.3589 1.3588 1.2666 1.2667 1.3958 1.1601 1.3755 1.4697 1.4154 1.0807 1.0959 1.096 1.3756 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 3 3 4 2 2 8 7 7 11 1 1 1 7 7 14 2 2 5 8 8 10 1 2 5 5 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 10 4 10 10 8 9 9 11 13 13 7 14 15 14 15 15 5 11 11 10 16 16 97.9876 106.6247 120.1238 119.939 119.9372 110.5689 116.2213 133.2098 106.1171 126.4219 127.4611 112.1607 108.7444 108.7411 110.1908 109.5293 107.3434 115.5237 110.56 133.9163 106.1294 127.2416 126.629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 1 1 12 12 6 6 15 15 -1 -2 180.7249 estimate D2E/DX2|estimate D2E/DX2 179.6692 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 12 12 12 10 10 7 7 3 3 4 4 2 2 9 9 2 2 2 8 8 8 7 7 13 13 2 2 5 5 1 1 1 2 2 2 2 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 7 14 15 8 9 5 11 2 11 2 11 11 13 11 13 1 14 15 1 14 15 10 16 10 16 8 16 8 16 -176.2597 61.6156 -54.9712 0.0114 -179.9349 179.9911 -0.0103 -179.993 0.0089 -0.0201 179.9818 -0.0082 -179.9986 179.9258 -0.0646 -90.0672 31.23 149.0983 90.0017 -148.7011 -30.8328 0.0017 -179.9919 179.992 -0.0017 0.0053 179.999 -179.9965 -0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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= 3570 NPrTT= 18408 LenC2= 3184 LenP2D= 10998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.46D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00493 0.01727 0.01790 0.02059 0.02142 0.02234 0.03036 0.04237 0.04669 0.04954 0.05476 0.06495 0.09568 0.10158 0.13655 0.14949 0.15610 0.16034 0.20311 0.23018 0.24364 0.24870 0.25151 0.25396 0.27276 0.30083 0.32541 0.34137 0.34407 0.35895 0.36036 0.36281 0.41881 0.44283 0.45805 0.49570 0.51200 0.52449 0.73692 0.77189 1.20428 RFO step: Lambda=-1.49640697D-08. 1 2 0.00086208 0.00000050 0.00000046 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.71589 3.28852 2.67016 2.63651 2.45122 2.43665 2.72408 2.26750 2.63952 2.78797 2.71354 2.05597 2.07690 2.07587 2.62606 2.05324 1.71067 1.84483 2.19228 2.01861 2.07229 1.91008 2.03392 2.33909 1.87715 2.19313 2.21291 1.91543 1.84647 1.84162 1.96213 1.94883 1.94241 2.06057 1.94410 2.27845 1.84861 2.23931 2.19527 3.16849 3.12770 -2.99311 1.16927 -0.89102 0.00482 3.13349 3.12918 -0.00157 -3.14003 -0.01173 0.00111 3.12941 -0.00621 3.13470 -3.13171 0.00919 -1.52695 0.52294 2.72048 1.59769 -2.63561 -0.43807 0.00507 -3.13533 -3.13583 0.00696 -0.00215 3.13829 -3.13114 0.00929 -0.00002 0.00001 0.00004 0.00002 0.00001 -0.00004 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00016 0.00002 0.00008 -0.00002 -0.00005 -0.00005 -0.00005 -0.00008 0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00006 0.00000 0.00003 -0.00007 -0.00004 0.00003 0.00001 0.00005 0.00000 -0.00005 -0.00001 -0.00003 0.00004 -0.00009 0.00004 0.00005 0.00006 -0.00010 0.00005 -0.00004 0.00001 0.00003 0.00001 0.00007 -0.00008 0.00005 0.00004 0.00105 0.00101 0.00091 -0.00003 0.00003 -0.00001 -0.00001 0.00015 0.00016 0.00012 0.00012 0.00006 -0.00003 -0.00001 -0.00010 0.00078 0.00080 0.00084 0.00086 0.00088 0.00091 -0.00006 0.00000 0.00003 0.00009 0.00005 -0.00001 0.00004 -0.00001 -0.00004 -0.00001 0.00005 0.00004 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00009 -0.00002 -0.00005 -0.00004 -0.00002 -0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00018 -0.00009 -0.00090 -0.00090 -0.00090 0.00019 0.00015 -0.00005 -0.00013 0.00006 0.00016 0.00009 0.00018 -0.00019 -0.00004 -0.00014 0.00001 0.00091 0.00093 0.00082 0.00086 0.00087 0.00076 0.00011 0.00007 -0.00004 -0.00008 0.00002 0.00005 -0.00007 -0.00004 -0.00022 0.00014 0.00007 0.00011 0.00000 -0.00007 -0.00003 -0.00005 -0.00009 0.00005 0.00004 -0.00001 -0.00001 -0.00001 -0.00006 0.00000 0.00004 -0.00004 -0.00003 0.00001 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00007 0.00005 0.00014 0.00004 -0.00014 0.00000 -0.00006 -0.00001 0.00007 0.00003 0.00006 -0.00008 -0.00012 -0.00005 0.00014 0.00011 0.00002 0.00016 0.00018 -0.00006 -0.00014 0.00022 0.00032 0.00021 0.00031 -0.00013 -0.00007 -0.00015 -0.00009 0.00170 0.00173 0.00165 0.00172 0.00175 0.00168 0.00004 0.00007 -0.00002 0.00001 0.00006 0.00004 -0.00003 -0.00006 3.71567 3.28866 2.67023 2.63662 2.45122 2.43659 2.72405 2.26746 2.63943 2.78803 2.71357 2.05597 2.07688 2.07585 2.62600 2.05324 1.71071 1.84479 2.19225 2.01862 2.07232 1.91010 2.03392 2.33907 1.87716 2.19311 2.21292 1.91536 1.84652 1.84176 1.96217 1.94868 1.94241 2.06051 1.94408 2.27852 1.84863 2.23936 2.19519 3.16836 3.12765 -2.99297 1.16938 -0.89101 0.00499 3.13367 3.12912 -0.00171 -3.13981 -0.01141 0.00132 3.12971 -0.00633 3.13463 -3.13186 0.00910 -1.52525 0.52467 2.72214 1.59941 -2.63386 -0.43639 0.00511 -3.13526 -3.13585 0.00697 -0.00208 3.13832 -3.13117 0.00924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.003262 0.000862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.719370e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 4 5 6 7 7 8 8 9 9 10 11 9 12 7 10 5 5 10 12 8 9 11 13 14 15 11 16 1.9664 1.7402 1.413 1.3952 1.2971 1.2894 1.4415 1.1999 1.3968 1.4753 1.4359 1.088 1.099 1.0985 1.3897 1.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 9 7 3 3 4 2 2 8 7 7 11 1 1 1 7 7 14 2 2 5 8 8 10 1 2 5 5 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 10 4 10 10 8 9 9 11 13 13 7 14 15 14 15 15 5 11 11 10 16 16 98.014 105.701 125.6086 115.6579 118.7335 109.4393 116.5352 134.0199 107.5527 125.6571 126.7902 109.7462 105.7952 105.5171 112.4216 111.6596 111.2917 118.062 111.3885 130.5458 105.9173 128.3029 125.7797 -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 A24 1 12 6 15 -1 181.5409 -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 12 12 12 10 10 7 7 3 3 4 4 2 2 9 9 2 2 2 8 8 8 7 7 13 13 2 2 5 1 1 1 2 2 2 2 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 9 9 9 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 7 14 15 8 9 5 11 2 11 2 11 11 13 11 13 1 14 15 1 14 15 10 16 10 16 8 16 8 -171.4927 66.9942 -51.0518 0.2764 179.5357 179.2886 -0.0897 -179.9102 -0.672 0.0637 179.3019 -0.3556 179.6051 -179.434 0.5266 -87.4876 29.962 155.8721 91.541 -151.0093 -25.0993 0.2904 -179.641 -179.6696 0.399 -0.1231 179.8105 -179.4011 -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 0 180.14079999999996 AuxInfo=1/0/N:8,11,9,12,7,10,6,5,3,4,2,1/E:(9,10)/CRV:1.3,2.3,4.2,5.3,6.3,7.1,9.1,10.1/rA:16SOO1O1NN1C3C3CC3C3C2HHHH/rB:;;;s3s4;;s2;s7;s1s7;s2s5;s8s10;s1s6;s8;s9;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.460182 0.000000 6.705115 3.497109 0.000000 5.722092 2.616614 2.195248 0.000000 5.609831 2.330050 1.266564 1.266712 0.000000 2.848359 5.784769 9.248165 7.991666 8.069790 0.000000 2.743828 1.358882 4.485146 3.956825 3.475640 5.025776 0.000000 3.672557 2.247647 4.302981 4.468765 3.617234 6.003901 1.375493 0.000000 1.828025 2.402390 5.835050 4.930496 4.722668 3.599857 1.469714 2.611566 0.000000 4.545966 1.358812 2.305884 2.305988 1.395812 7.033271 2.179331 2.230941 3.551427 0.000000 4.692461 2.247519 2.983927 3.640722 2.550277 7.195029 2.230712 1.415353 3.688928 1.375554 0.000000 1.688317 4.765434 8.184652 7.012965 7.028865 1.160105 4.004830 4.985581 2.655150 5.977404 6.135438 0.000000 3.946841 3.287905 5.225019 5.544521 4.649953 6.055836 2.196592 1.080695 3.030115 3.282538 2.243158 5.106791 0.000000 2.414552 2.528659 5.986102 4.745297 4.789092 3.599521 2.114889 3.406979 1.095859 3.826965 4.267755 2.837927 3.961216 0.000000 2.414603 3.263510 6.545011 5.833041 5.511170 3.518370 2.106705 2.830214 1.095996 4.250915 4.106449 2.776980 2.888633 1.765837 0.000000 5.658836 3.288859 2.964078 4.221138 2.991785 8.183899 3.281740 2.241259 4.718653 2.198792 1.080902 7.122312 2.726794 5.332018 5.040156 0.000000 2.4599293 0.3457400 0.3179011 -14.03811 -10.04536 -10.02736 -9.98818 -9.97467 -9.97340 -9.96586 -7.76497 -5.78878 -5.78263 -5.77290 -1.15718 -1.11683 -0.97749 -0.87914 -0.83076 -0.81140 -0.79516 -0.72446 -0.64403 -0.61847 -0.55878 -0.52183 -0.51286 -0.50516 -0.48318 -0.45840 -0.45184 -0.44869 -0.42955 -0.41606 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0.00039 0.00270 -0.00068 -0.00375 -0.01363 0.00042 0.00325 0.00158 0.00674 -0.00729 0.01016 0.01266 0.07770 -0.04703 0.05317 0.11151 0.02324 0.02941 -0.01415 -0.04404 -0.09992 0.02909 0.06293 -0.00575 -0.07961 -0.00074 0.01016 -0.02008 0.01308 -0.08486 -0.07705 -0.09966 -0.08937 -0.06771 0.05385 -0.03916 -0.00185 0.11557 0.05403 -0.02817 0.00184 0.03898 0.00483 -0.00550 0.01447 0.00090 -0.03671 0.03968 0.01338 0.00559 -0.02072 0.07752 0.00689 -0.00915 -0.01904 0.00711 0.02126 -0.07995 -0.00380 -0.04919 -0.02583 0.02426 -0.03236 -0.04719 0.20077 0.17046 -0.26878 0.08268 -0.12648 0.31931 0.99594 -0.02329 -0.15412 0.64994 0.92896 -0.09504 -0.04838 -0.02518 -0.00329 -0.00319 0.00544 0.00919 0.01924 0.01647 -0.00014 0.00632 0.00119 0.01368 0.00044 -0.00069 -0.00594 0.00057 -0.00015 0.00164 0.00007 -0.00059 -0.00013 -0.00009 0.00091 -0.00007 -0.00036 -0.00088 0.00049 0.00051 -0.00042 0.00048 0.00088 -0.00001 -0.00035 -0.00029 0.00115 0.00569 0.00144 -0.00010 -0.00446 0.00321 -0.00905 -0.00065 -0.01265 -0.01631 -0.01932 0.00141 -0.00657 -0.00168 -0.03337 0.01487 0.01952 -0.07084 0.01724 0.13646 -0.07116 -0.01540 -0.01933 0.00439 0.00273 0.00243 0.00182 0.00253 -0.00920 -0.01881 -0.01899 0.00767 0.00893 -0.03843 0.04950 -0.02038 0.07462 0.07762 0.43032 -0.32539 0.30542 0.27835 0.05058 0.43326 0.13966 -0.17583 -0.74144 0.56166 0.45276 -0.08378 -0.35459 -0.00023 0.01652 -0.05144 0.33774 -1.41732 -0.93963 -1.29090 -1.78608 -1.07460 0.95775 -0.35966 0.46276 1.33039 1.07344 -0.57182 -0.18467 0.66776 0.03164 -0.37928 -0.54066 0.12101 -0.83229 0.01257 1.14390 2.32382 -0.67887 0.10544 0.14084 0.94679 -0.49291 -1.25610 0.24736 0.20558 -0.28003 0.59966 -0.38926 0.23910 0.50070 -0.25649 -1.56830 -0.49456 0.62614 -0.15300 0.24626 -0.10236 -3.10770 -0.23322 0.92497 -2.24380 -2.75561 0.38423 0.63719 0.24281 0.03208 0.05091 -0.00838 -0.07687 0.00067 -0.00282 -0.01385 -0.02519 -0.04339 -0.03861 -0.05295 0.00750 0.07525 -0.02336 -0.01035 -0.01500 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74107 1.22732 0.97781 1.00756 1.10584 0.79168 1.78898 1.81096 1.79612 0.21200 0.20813 0.21086 0.58583 0.87110 0.67735 0.26752 0.84105 0.48249 1.13232 0.85927 0.96286 0.85702 1.02196 1.22649 1.21175 0.14542 0.32180 0.41840 1.13272 0.85884 0.98870 0.92804 0.94240 1.31478 1.04728 0.21334 0.41531 0.35816 1.13273 0.85882 0.99033 0.93027 1.36722 0.89009 1.04315 0.43439 0.18150 0.35796 1.15949 0.83058 0.89434 0.57741 0.99540 0.98452 0.99944 0.11070 0.09988 0.29353 1.16042 0.82959 0.95745 0.71483 1.02559 0.86886 0.82867 0.13695 0.21610 0.18895 1.17436 0.81402 0.77409 0.28979 0.86277 0.83626 0.86109 -0.19184 -0.04780 0.19799 1.17430 0.81417 0.75380 0.51789 0.90037 0.95048 0.80609 0.04334 0.14964 0.22361 1.17415 0.81417 0.71310 0.86753 0.87927 0.98685 0.86095 0.09666 0.31954 0.12333 1.17421 0.81410 0.77938 0.20159 0.75083 0.90765 0.93763 -0.04350 0.02058 0.18464 1.17433 0.81417 0.75919 0.49829 0.94141 0.91592 0.78369 0.10743 0.11296 0.21174 1.17447 0.81397 0.79081 0.43109 0.93469 0.83292 0.85270 0.15993 0.22238 0.20114 0.51028 0.20373 0.50424 0.17075 0.50591 0.18466 0.50670 0.19373 -0.4912 -5.1316 -0.4803 5.1774 -113.7240 -73.8998 -73.3173 -3.9572 -1.5168 0.7892 -26.7436 13.0805 13.6631 -3.9572 -1.5168 0.7892 145.6910 -26.5164 -17.8961 15.7458 -43.7120 5.5833 20.9010 4.8324 -3.7684 -4.5940 -4772.2982 -454.6693 -172.3372 65.2848 -92.3855 -22.6876 -5.0544 41.8763 -1.3322 -690.0732 -594.2986 -113.2901 16.8426 24.3200 7.8871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.14079999999996 AuxInfo=1/0/N:8,11,9,12,7,10,6,5,3,4,2,1/E:(9,10)/CRV:1.3,2.3,4.2,5.3,6.3,7.1,9.1,10.1/rA:16SOO1O1NN1C3C3CC3C3C2HHHH/rB:;;;s3s4;;s2;s7;s1s7;s2s5;s8s10;s1s6;s8;s9;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.535000 0.000000 6.800373 3.582571 0.000000 5.892485 2.719583 2.300610 0.000000 5.750313 2.432436 1.297128 1.289421 0.000000 2.939810 6.005792 9.515291 8.386583 8.391304 0.000000 2.829038 1.412990 4.551964 4.102878 3.599899 5.178672 0.000000 3.769362 2.293730 4.271552 4.555794 3.678733 6.137330 1.396774 0.000000 1.966366 2.456776 5.932910 5.112668 4.869573 3.775976 1.475332 2.644160 0.000000 4.623409 1.395180 2.319438 2.351108 1.441523 7.248820 2.238313 2.255565 3.618351 0.000000 4.781913 2.300391 2.908760 3.683867 2.571678 7.365580 2.285316 1.435942 3.749138 1.389653 0.000000 1.740208 4.925901 8.381652 7.321257 7.278035 1.199911 4.118342 5.089957 2.801614 6.134372 6.264818 0.000000 4.057820 3.341973 5.170794 5.634831 4.708272 6.151856 2.215034 1.087974 3.061338 3.311772 2.262047 5.190096 0.000000 2.500203 2.604694 6.158818 4.974918 4.985344 3.809411 2.149748 3.469199 1.099047 3.932257 4.365021 2.992350 4.018264 0.000000 2.495805 3.362498 6.662797 6.054927 5.694586 3.606975 2.140011 2.885214 1.098501 4.358288 4.198360 2.839180 2.925821 1.814220 0.000000 5.751312 3.342841 2.812345 4.224387 2.969713 8.346186 3.342996 2.275202 4.786353 2.208452 1.086528 7.247582 2.761034 5.436190 5.139918 0.000000 2.4320299 0.3253423 0.3017756 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= 130 130 130 130 130 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 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 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 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 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 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= 3570 NPrTT= 18408 LenC2= 3165 LenP2D= 10858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.69D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 130 130 130 130 130 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -962.975893703250 -962.746090307256 0.229803395994 -963.246728529626 -0.500638222370 -963.190765107879 0.055963421747 -963.242223294895 -0.051458187016 -963.329239370792 -0.087016075897 -963.332211172079 -0.002971801287 -963.334687353686 -0.002476181607 -963.334754998026 -0.000067644340 -963.334763662616 -0.000008664590 -963.334759975668 0.000003686947 -963.334759506495 0.000000469174 -963.334760109344 -0.000000602849 -963.334760146157 -0.000000036814 -963.334760198077 -0.000000051920 -963.334760208947 -0.000000010870 -963.334760210854 -0.000000001906 -963.334760210988 -0.000000000135 -963.334760210971 0.000000000017 -963.334760210988 -0.000000000017 -963.334760211 20 9.609206078190e+02 -3.706163355716e+03 1.062757889709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 402653184 MDV= 359178897 LenX= 359178897 LenY= 359159960 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93247008e-01 -2.01892519e+00 -1.88959076e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 0.007777351 0.002708929 0.040741696 -0.005156717 0.031335626 -0.004363599 0.029512426 -0.033896959 0.009444602 -0.020919958 0.034596888 -0.008122211 0.018163439 0.016086632 0.000557288 -0.076789513 0.014143047 -0.034242830 -0.030122017 -0.006063202 -0.003338529 -0.003174648 -0.014179921 0.001511745 0.007903154 -0.007350603 -0.032870365 0.004467448 -0.009741856 0.002584542 0.018137167 -0.014245759 0.004773188 0.049935545 -0.008936926 0.023252337 -0.001801138 -0.003890292 0.000379967 0.000502222 0.004144784 -0.001157174 -0.002430979 -0.003281792 0.000110442 0.003996219 -0.001428595 0.000738901 0.076789513 0.020742335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -963.353794288404 -963.353821419593 -0.000027131189 -963.353821345686 0.000000073907 -963.353821702477 -0.000000356792 -963.353822007945 -0.000000305467 -963.353822040822 -0.000000032877 -963.353822054241 -0.000000013419 -963.353822054576 -0.000000000335 -963.353822054666 -0.000000000090 -963.353822054665 0.000000000001 -963.353822055 10 9.598988329726e+02 -3.669331451057e+03 1.045109750812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 402653184 MDV= 359178897 LenX= 359178897 LenY= 359159960 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.162387 -18.893523 -18.820143 -18.818111 -14.237587 -14.042306 -10.049317 -10.031699 -9.997796 -9.980665 -9.976919 -9.972408 -7.762327 -5.786319 -5.780879 -5.770545 -1.133454 -1.086014 -0.974542 -0.859266 -0.808117 -0.802092 -0.769997 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10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74113 1.22723 0.97904 1.00698 1.11207 0.81596 1.78733 1.81090 1.79477 0.21250 0.20859 0.21159 0.55947 0.86405 0.65111 0.28913 0.87359 0.53466 1.13243 0.85920 0.96560 0.88438 1.00102 1.20020 1.21142 0.17831 0.33528 0.42665 1.13279 0.85879 0.99373 0.93456 0.99237 1.24249 1.04135 0.25289 0.38993 0.36237 1.13280 0.85876 0.99620 0.93352 1.35898 0.87541 1.03920 0.44012 0.18403 0.35983 1.15961 0.83054 0.89199 0.62705 0.97903 0.96554 0.98403 0.12898 0.08824 0.29349 1.16052 0.82954 0.96478 0.74267 1.01177 0.85813 0.81238 0.14952 0.23561 0.20545 1.17447 0.81406 0.77491 0.32036 0.84768 0.81171 0.85779 -0.17705 -0.05142 0.19736 1.17436 0.81419 0.75494 0.53227 0.89177 0.94194 0.79466 0.04784 0.14963 0.22315 1.17431 0.81416 0.71875 0.85836 0.86283 0.97557 0.81428 0.09996 0.29957 0.14910 1.17435 0.81410 0.77970 0.24995 0.73841 0.88911 0.91117 -0.05518 0.02683 0.18935 1.17438 0.81420 0.76069 0.50336 0.93151 0.90749 0.78026 0.10447 0.10078 0.21510 1.17462 0.81403 0.79411 0.45048 0.91284 0.80548 0.82602 0.13665 0.23273 0.21240 0.50740 0.21196 0.50195 0.17907 0.50352 0.19099 0.50318 0.19752 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O N N C C C C C C H H H H 0.319921 -0.194473 -0.201272 -0.178862 0.051482 0.029636 0.430146 -0.324752 -0.766887 0.282218 -0.292219 -0.359348 0.280638 0.318979 0.305492 0.299302 0.00000 -9.72353474e-03 -1.87273252e+00 -2.75241733e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0247 -4.7600 -0.6996 4.8112 -116.0061 -73.6617 -73.5914 -3.9343 -0.5649 0.6450 -28.2530 14.0913 14.1617 -3.9343 -0.5649 0.6450 168.1152 -27.6489 -19.3270 15.7090 -37.6230 -0.8992 19.7083 4.6189 -4.3288 -3.7164 -5150.1859 -448.4427 -185.6130 52.4620 -70.3432 -18.6152 -11.5437 47.4623 -7.0341 -721.5183 -631.3890 -113.9735 11.1436 28.2663 7.5627 0 -963.3538221 7.577E-9 1.989E-5 -21.0054301,10.4765648,10.5288653,-2.9250367,-0.4199652,0.4795507 C01 [X(C6H4N2O3S1)] -0.0097235 -1.8727325 -0.2752417 @ 0.000022333 -0.000000496 -0.000009673 0.000005994 0.000042972 0.000016666 0.000004710 -0.000012148 0.000000049 0.000004957 -0.000042558 0.000007358 -0.000011934 0.000051820 -0.000014884 0.000029808 0.000001710 0.000009959 -0.000020900 -0.000059295 0.000001093 -0.000018934 0.000020587 -0.000007159 -0.000022975 0.000012913 0.000005107 0.000035066 -0.000038953 -0.000000777 0.000004928 0.000011414 0.000004355 -0.000035406 0.000015389 -0.000011483 -0.000001959 0.000000415 -0.000000364 0.000000743 -0.000004033 -0.000005355 0.000003698 0.000000615 0.000003640 -0.000000130 -0.000000352 0.000001468 180.14079999999996 AuxInfo=1/0/N:8,11,9,12,7,10,6,5,3,4,2,1/E:(9,10)/CRV:1.3,2.3,4.2,5.3,6.3,7.1,9.1,10.1/rA:16SOO1O1NN1C3C3CC3C3C2HHHH/rB:;;;s3s4;;s2;s7;s1s7;s2s5;s8s10;s1s6;s8;s9;s9;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000145717 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H4N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.14079999999996 0 1 AuxInfo=1/0/N:8,11,9,12,7,10,6,5,3,4,2,1/E:(9,10)/CRV:1.3,2.3,4.2,5.3,6.3,7.1,9.1,10.1/rA:16SOO1O1NN1C3C3CC3C3C2HHHH/rB:;;;s3s4;;s2;s7;s1s7;s2s5;s8s10;s1s6;s8;s9;s9;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22859.inp" -scrdir="/scratch/" chk=000145717-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 000145717 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 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| 0.000059 0.000021 0.027568 0.006704 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.777863e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 700.9690428745 136 316 136 47 47 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 0 180.14079999999996 AuxInfo=1/0/N:8,11,9,12,7,10,6,5,3,4,2,1/E:(9,10)/CRV:1.3,2.3,4.2,5.3,6.3,7.1,9.1,10.1/rA:16SOO1O1NN1C3C3CC3C3C2HHHH/rB:;;;s3s4;;s2;s7;s1s7;s2s5;s8s10;s1s6;s8;s9;s9;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.535000 0.000000 6.800372 3.582571 0.000000 5.892485 2.719583 2.300610 0.000000 5.750313 2.432436 1.297127 1.289421 0.000000 2.939810 6.005792 9.515291 8.386583 8.391304 0.000000 2.829038 1.412990 4.551964 4.102878 3.599899 5.178671 0.000000 3.769362 2.293730 4.271552 4.555794 3.678733 6.137330 1.396774 0.000000 1.966365 2.456777 5.932910 5.112669 4.869573 3.775976 1.475332 2.644160 0.000000 4.623408 1.395180 2.319438 2.351109 1.441523 7.248819 2.238313 2.255565 3.618351 0.000000 4.781913 2.300391 2.908760 3.683867 2.571678 7.365580 2.285316 1.435942 3.749138 1.389653 0.000000 1.740208 4.925902 8.381652 7.321258 7.278036 1.199910 4.118342 5.089957 2.801614 6.134372 6.264818 0.000000 4.057819 3.341973 5.170793 5.634831 4.708272 6.151856 2.215035 1.087974 3.061338 3.311772 2.262047 5.190097 0.000000 2.500203 2.604694 6.158817 4.974918 4.985344 3.809411 2.149748 3.469199 1.099048 3.932257 4.365022 2.992351 4.018265 0.000000 2.495804 3.362498 6.662797 6.054927 5.694585 3.606975 2.140011 2.885213 1.098501 4.358288 4.198359 2.839180 2.925821 1.814220 0.000000 5.751312 3.342841 2.812346 4.224388 2.969713 8.346186 3.342996 2.275202 4.786353 2.208452 1.086528 7.247583 2.761034 5.436190 5.139918 0.000000 C6H4N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.14079999999996 AuxInfo=1/0/N:8,11,9,12,7,10,6,5,3,4,2,1/E:(9,10)/CRV:1.3,2.3,4.2,5.3,6.3,7.1,9.1,10.1/rA:16SOO1O1NN1C3C3CC3C3C2HHHH/rB:;;;s3s4;;s2;s7;s1s7;s2s5;s8s10;s1s6;s8;s9;s9;s11;/rC:;;;;;;;;;;;;;;;; 2.4320296 0.3253423 0.3017756 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= 3570 NPrTT= 18408 LenC2= 3165 LenP2D= 10858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.69D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 130 130 130 130 130 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -962.984825401916 -962.615111178774 0.369714223142 -963.144840212322 -0.529729033548 -962.696041003482 0.448799208840 -963.315591219340 -0.619550215858 -963.334452991697 -0.018861772357 -963.348246086021 -0.013793094324 -963.353015003605 -0.004768917584 -963.353819100051 -0.000804096446 -963.353844997230 -0.000025897179 -963.353846646984 -0.000001649754 -963.353826362111 0.000020284874 -963.353825346950 0.000001015160 -963.353826470730 -0.000001123780 -963.353826426802 0.000000043928 -963.353826549922 -0.000000123121 -963.353826553273 -0.000000003350 -963.353826553648 -0.000000000375 -963.353826553671 -0.000000000023 -963.353826553659 0.000000000012 -963.353826554 20 9.598988088150e+02 -3.669331388586e+03 1.045109710342e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760116. IVT= 75922 IEndB= 75922 NGot= 939524096 MDV= 896049589 LenX= 896049589 LenY= 896030652 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= 9316 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44689236. 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= 9316 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= 8.20D-15 1.96D-09 XBig12= 6.21D+02 1.93D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.20D-15 1.96D-09 XBig12= 4.01D+02 5.50D+00. 48 vectors produced by pass 2 Test12= 8.20D-15 1.96D-09 XBig12= 1.84D+00 3.05D-01. 48 vectors produced by pass 3 Test12= 8.20D-15 1.96D-09 XBig12= 3.08D-03 9.42D-03. 47 vectors produced by pass 4 Test12= 8.20D-15 1.96D-09 XBig12= 6.22D-07 1.09D-04. 14 vectors produced by pass 5 Test12= 8.20D-15 1.96D-09 XBig12= 9.00D-11 1.58D-06. 3 vectors produced by pass 6 Test12= 8.20D-15 1.96D-09 XBig12= 2.08D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 256 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.310 2.376 93.738 -11.298 -3.485 60.366 404.650 19.348 236.682 -46.610 -24.455 113.565 (Enter /mnt/data/applications/G09/g09/l716.exe) PT430S 2017-07-21T13:58:25.000+02:00 -88.16239 -18.89352 -18.82014 -18.81811 -14.23759 -14.04231 -10.04932 -10.03170 -9.99780 -9.98067 -9.97692 -9.97241 -7.76233 -5.78632 -5.78088 -5.77055 -1.13345 -1.08601 -0.97454 -0.85927 -0.80812 -0.80209 -0.77000 -0.71433 -0.64028 -0.60356 -0.55376 -0.51913 -0.50396 -0.48959 -0.48002 -0.46214 -0.44716 -0.43840 -0.42769 -0.41494 -0.38433 -0.38130 -0.34905 -0.32817 -0.31873 -0.31296 -0.28388 -0.27573 -0.26814 -0.25759 -0.25238 -0.16287 -0.10844 -0.06599 -0.03311 -0.02316 -0.01716 0.00064 0.01848 0.05016 0.06043 0.08794 0.08832 0.10854 0.11265 0.12801 0.15164 0.18069 0.19789 0.21108 0.21933 0.23419 0.24706 0.25661 0.26875 0.28819 0.29192 0.29909 0.31583 0.31831 0.32255 0.33954 0.36281 0.36968 0.37732 0.39095 0.43584 0.44007 0.45716 0.49859 0.51554 0.52611 0.53273 0.54295 0.54878 0.55987 0.58970 0.60236 0.62997 0.63799 0.65899 0.67216 0.70680 0.72950 0.73597 0.74752 0.75506 0.80005 0.82193 0.85041 0.86956 0.89551 0.90489 0.93316 1.05861 1.09686 1.13937 1.21261 1.29348 1.29825 1.31493 1.54316 1.66394 1.71387 5.06643 5.08004 5.15803 7.30044 22.27210 22.36187 22.42345 22.50075 22.57785 22.65868 31.30916 31.44988 41.42752 41.44706 41.52620 191.53692 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O N N C C C C C C H H H H 0.319926 -0.194473 -0.201267 -0.178867 0.051481 0.029637 0.430107 -0.324715 -0.766890 0.282215 -0.292222 -0.359349 0.280629 0.318983 0.305495 0.299311 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O N N C C C C C C 0.319926 -0.194473 -0.201267 -0.178867 0.051481 0.029637 0.430107 -0.044086 -0.142412 0.282215 0.007089 -0.359349 0.00000 -1.04413946e-02 1.88075728e+00 2.13485820e-01 2.01310493e+02 2.37581438e+00 9.37381882e+01 -1.12978460e+01 -3.48462683e+00 6.03659854e+01 -8.5442 -2.4769 -0.0007 0.0018 0.0024 3.1207 16.5456 36.6874 51.7860 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 16.4853 36.6176 51.7855 87.7646 126.2296 166.4546 180.8329 295.5029 322.4098 377.0104 395.4814 421.6873 509.8170 559.4452 570.5465 630.6262 667.7075 688.5894 719.1681 742.4801 827.5305 860.1727 906.6415 927.7696 929.1303 1023.2470 1095.3811 1135.8020 1208.8641 1219.8718 1233.7300 1278.5494 1355.4882 1371.3543 1432.9264 1496.8934 1568.3649 2097.8712 3070.6631 3157.4525 3233.2807 3260.8191 12.4631 7.9891 13.7850 7.7802 9.8736 6.1345 7.7339 6.8503 3.2607 12.6563 9.6056 9.8930 6.7532 9.6774 4.8609 12.8100 5.4132 8.3172 5.9241 8.9507 1.3310 1.7707 1.4024 6.0943 5.1398 1.2556 1.3046 5.9492 3.4749 1.6444 1.2328 5.6955 5.6509 5.1861 1.1515 7.9969 6.5687 12.7196 1.0574 1.1106 1.0971 1.1033 0.0020 0.0063 0.0218 0.0353 0.0927 0.1001 0.1490 0.3524 0.1997 1.0599 0.8852 1.0365 1.0342 1.7845 0.9323 3.0015 1.4219 2.3235 1.8052 2.9072 0.5370 0.7719 0.6792 3.0907 2.6143 0.7746 0.9223 4.5218 2.9919 1.4418 1.1055 5.4856 6.1173 5.7463 1.3930 10.5573 9.5198 32.9823 5.8744 6.5233 6.7572 6.9117 4.4251 2.7612 1.6338 0.1032 5.5663 0.0558 1.4201 3.2471 5.0303 0.1710 2.5964 8.5856 0.3417 15.2842 0.8152 1.9472 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