Gaussian 09 GINC-KIMIK2111 CBGUSER 000136802 EM64L-G09RevD.01 10-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 154.16799999999995 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24SNCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s1s5;s4;s4;s7;s8;s9s10;s3;s3;s5;s5;s2;s6;s6;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20611.inp" -scrdir="/scratch/" chk=000136802.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 000136802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 6 24 3 5 16 4 12 13 7 8 6 14 15 17 18 9 19 10 20 11 21 11 22 23 1.8187 1.3412 1.4639 1.454 1.02 1.4915 1.0981 1.0982 1.395 1.395 1.5226 1.0976 1.0979 1.0953 1.0953 1.3948 1.0868 1.3948 1.0869 1.3948 1.0861 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A33 A34 A35 A36 A37 A38 A39 A40 6 3 3 5 2 2 2 4 4 12 3 3 7 2 2 2 6 6 14 1 1 1 5 5 17 4 4 9 4 4 10 7 7 11 8 8 11 9 9 10 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 24 5 16 16 4 12 13 12 13 13 7 8 8 6 14 15 14 15 15 5 17 18 17 18 18 9 19 19 10 20 20 11 21 21 11 22 22 10 23 23 96.6265 110.682 109.6136 109.342 112.3863 110.006 110.252 108.8976 109.1381 105.9459 119.9992 120.0091 119.9917 113.0264 108.9734 109.4973 108.8031 108.9644 107.4208 112.219 107.9944 107.9374 110.4242 110.4404 107.668 120.0073 120.7392 119.2534 119.9969 120.7281 119.2749 119.9984 120.0071 119.9945 120.0037 120.0094 119.9869 120.002 120.0017 119.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 24 24 24 5 5 5 16 16 16 3 3 3 16 16 16 2 2 12 12 13 13 3 3 8 8 3 3 7 7 2 2 2 14 14 14 15 15 15 4 4 19 19 4 4 20 20 7 7 21 21 8 8 22 22 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 17 18 4 12 13 4 12 13 6 14 15 6 14 15 7 8 7 8 7 8 9 19 9 19 10 20 10 20 1 17 18 1 17 18 1 17 18 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 23 -61.8099 176.2506 60.111 179.5648 58.0491 -58.4364 -59.7478 178.7364 62.2509 179.8617 -59.0428 58.188 59.013 -179.8915 -62.6607 -89.9772 89.9951 32.1692 -147.8585 147.3936 -32.6341 179.9916 0.0852 0.0193 -179.8871 -179.981 -0.1052 -0.0087 179.8671 178.5541 -60.9021 58.0716 57.3622 177.906 -63.1204 -59.4727 61.0711 -179.9552 -0.0224 -179.9765 179.8854 -0.0687 0.0014 179.9621 -179.8763 0.0845 0.015 -179.9826 179.9691 -0.0285 -0.0045 179.9931 -179.9652 0.0323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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 24 24 24 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= 4656 NPrTT= 22847 LenC2= 4229 LenP2D= 14300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.00D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00262 0.00302 0.00485 0.00557 0.01631 0.02101 0.02156 0.02157 0.02157 0.02162 0.02162 0.02170 0.02239 0.02333 0.04556 0.04824 0.05188 0.05568 0.05727 0.06620 0.09075 0.10064 0.11555 0.11877 0.12672 0.13324 0.13962 0.15847 0.15992 0.16006 0.16011 0.16066 0.16915 0.20036 0.21756 0.22002 0.22040 0.22182 0.23225 0.23503 0.23810 0.25167 0.26760 0.30278 0.33770 0.33914 0.33931 0.33973 0.34175 0.34240 0.34650 0.35189 0.35223 0.35270 0.35276 0.35597 0.36779 0.38441 0.42230 0.42512 0.44382 0.46136 0.46615 0.46794 0.49011 RFO step: Lambda=-2.34390000D-08. 1 2 0.00090907 0.00000045 0.00000024 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.58431 2.61984 2.79772 2.79225 1.94548 2.88232 2.09808 2.11305 2.68054 2.67796 2.90575 2.09448 2.11039 2.08678 2.08084 2.66919 2.06978 2.67220 2.07404 2.67414 2.07157 2.67180 2.07120 2.07094 1.67818 2.01019 1.94323 1.95713 1.95324 1.86651 1.97496 1.91083 1.90319 1.85130 2.10512 2.10300 2.07484 1.91722 1.88110 1.98903 1.90794 1.90469 1.86181 1.96640 1.81174 1.90953 1.94281 1.93554 1.89289 2.10332 2.06836 2.11148 2.10673 2.08675 2.08970 2.09940 2.09101 2.09278 2.09575 2.09215 2.09527 2.08629 2.09901 2.09789 -1.16027 3.01898 1.00128 3.06183 0.96935 -1.06269 -0.96821 -3.06069 1.19046 -2.96637 -0.88912 1.17353 1.07054 -3.13540 -1.07275 -0.68078 2.48376 1.38554 -1.73310 -2.87927 0.28528 -3.11293 0.03704 0.00608 -3.12713 3.10853 -0.03395 -0.01050 3.13019 -3.09872 -1.07175 1.03737 1.12377 -3.13244 -1.02332 -0.90642 1.12055 -3.05351 0.00128 3.14147 3.13428 -0.00871 0.00757 -3.14105 -3.13313 0.00144 -0.00432 3.14144 3.13867 0.00125 -0.00007 3.13736 -3.13462 0.00281 -0.00005 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00003 -0.00003 -0.00008 -0.00001 -0.00004 0.00001 0.00005 0.00007 -0.00008 0.00000 0.00000 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00005 -0.00001 0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00017 -0.00010 0.00001 0.00002 0.00008 -0.00006 -0.00007 0.00006 -0.00005 -0.00016 0.00014 0.00002 0.00018 0.00006 -0.00006 -0.00001 -0.00008 -0.00009 -0.00005 0.00007 -0.00001 0.00001 0.00005 -0.00006 -0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00023 0.00020 0.00024 0.00077 0.00078 0.00082 0.00055 0.00057 0.00060 -0.00065 -0.00052 -0.00063 -0.00037 -0.00025 -0.00035 -0.00086 -0.00095 -0.00079 -0.00087 -0.00085 -0.00094 -0.00002 0.00004 0.00007 0.00013 0.00001 -0.00006 -0.00008 -0.00015 -0.00012 -0.00006 -0.00010 -0.00029 -0.00024 -0.00027 -0.00014 -0.00008 -0.00012 -0.00001 0.00001 -0.00007 -0.00005 0.00003 0.00005 0.00010 0.00012 -0.00004 -0.00007 -0.00006 -0.00009 0.00002 0.00006 0.00000 0.00004 -0.00015 0.00002 0.00005 0.00003 0.00004 -0.00001 0.00000 0.00001 0.00004 -0.00003 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00005 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00006 -0.00001 -0.00007 -0.00005 0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00008 -0.00004 -0.00005 -0.00003 0.00000 -0.00006 0.00006 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00004 0.00004 0.00001 -0.00004 0.00003 -0.00036 -0.00034 -0.00034 0.00013 0.00009 0.00009 -0.00003 -0.00007 -0.00007 -0.00038 -0.00034 -0.00037 -0.00025 -0.00021 -0.00024 0.00035 0.00029 0.00038 0.00031 0.00038 0.00032 -0.00008 -0.00016 -0.00002 -0.00010 0.00009 0.00014 0.00003 0.00008 -0.00012 -0.00012 -0.00022 -0.00017 -0.00016 -0.00027 -0.00015 -0.00014 -0.00025 0.00006 -0.00003 0.00014 0.00005 -0.00007 -0.00002 -0.00012 -0.00006 -0.00010 0.00000 -0.00001 0.00009 0.00011 0.00000 0.00005 -0.00005 -0.00023 -0.00001 0.00002 -0.00006 0.00003 -0.00005 0.00001 0.00006 0.00011 -0.00011 0.00003 0.00002 0.00006 0.00001 0.00001 -0.00006 0.00000 0.00009 0.00000 0.00006 0.00000 -0.00005 0.00000 0.00000 0.00002 -0.00023 -0.00011 -0.00005 -0.00003 0.00010 -0.00005 -0.00002 0.00006 -0.00006 -0.00013 0.00011 0.00002 0.00020 0.00008 -0.00009 0.00000 -0.00009 -0.00011 -0.00001 0.00007 0.00006 -0.00003 -0.00001 -0.00009 -0.00001 -0.00002 0.00003 -0.00001 0.00006 -0.00004 -0.00001 0.00003 -0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00001 -0.00013 -0.00014 -0.00009 0.00090 0.00087 0.00091 0.00052 0.00050 0.00053 -0.00103 -0.00087 -0.00100 -0.00062 -0.00046 -0.00059 -0.00051 -0.00066 -0.00041 -0.00056 -0.00046 -0.00061 -0.00010 -0.00012 0.00004 0.00002 0.00010 0.00007 -0.00005 -0.00007 -0.00025 -0.00018 -0.00032 -0.00046 -0.00040 -0.00054 -0.00029 -0.00022 -0.00036 0.00005 -0.00002 0.00007 0.00000 -0.00004 0.00004 -0.00002 0.00006 -0.00013 -0.00006 -0.00007 0.00000 0.00013 0.00006 0.00005 -0.00002 3.58408 2.61983 2.79775 2.79220 1.94551 2.88227 2.09809 2.11311 2.68065 2.67786 2.90578 2.09450 2.11045 2.08678 2.08086 2.66913 2.06978 2.67228 2.07404 2.67420 2.07157 2.67175 2.07120 2.07094 1.67820 2.00996 1.94312 1.95708 1.95322 1.86661 1.97491 1.91080 1.90325 1.85124 2.10499 2.10311 2.07486 1.91742 1.88118 1.98894 1.90794 1.90460 1.86171 1.96639 1.81181 1.90959 1.94278 1.93553 1.89280 2.10331 2.06835 2.11150 2.10672 2.08681 2.08966 2.09939 2.09104 2.09275 2.09575 2.09211 2.09530 2.08629 2.09899 2.09789 -1.16040 3.01884 1.00118 3.06273 0.97022 -1.06178 -0.96769 -3.06019 1.19099 -2.96740 -0.88998 1.17253 1.06992 -3.13586 -1.07334 -0.68129 2.48310 1.38513 -1.73366 -2.87973 0.28466 -3.11303 0.03692 0.00612 -3.12711 3.10863 -0.03388 -0.01055 3.13012 -3.09897 -1.07193 1.03705 1.12331 -3.13284 -1.02386 -0.90671 1.12033 -3.05387 0.00133 3.14145 3.13435 -0.00871 0.00753 -3.14102 -3.13314 0.00150 -0.00446 3.14137 3.13861 0.00125 0.00006 3.13742 -3.13456 0.00279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.002929 0.000909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.637350e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 6 24 3 5 16 4 12 13 7 8 6 14 15 17 18 9 19 10 20 11 21 11 22 23 1.8967 1.3864 1.4805 1.4776 1.0295 1.5253 1.1103 1.1182 1.4185 1.4171 1.5377 1.1084 1.1168 1.1043 1.1011 1.4125 1.0953 1.4141 1.0975 1.4151 1.0962 1.4139 1.096 1.0959 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 6 3 3 5 2 2 2 4 4 12 3 3 7 2 2 2 6 6 14 1 1 1 5 5 17 4 4 9 4 4 10 7 7 11 8 8 11 9 9 10 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 24 5 16 16 4 12 13 12 13 13 7 8 8 6 14 15 14 15 15 5 17 18 17 18 18 9 19 19 10 20 20 11 21 21 11 22 22 10 23 23 96.1526 115.1754 111.3391 112.1354 111.9126 106.9431 113.1567 109.4824 109.0449 106.0719 120.6146 120.4929 118.8797 109.8487 107.7791 113.9631 109.3169 109.1307 106.674 112.6664 103.8049 109.408 111.3145 110.8981 108.4544 120.5111 118.5085 120.9786 120.707 119.562 119.731 120.2868 119.806 119.9072 120.0776 119.8713 120.0499 119.5353 120.2643 120.2 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 24 24 24 5 5 5 16 16 16 3 3 3 16 16 16 2 2 12 12 13 13 3 3 8 8 3 3 7 7 2 2 2 14 14 14 15 15 15 4 4 19 19 4 4 20 20 7 7 21 21 8 8 22 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 17 18 4 12 13 4 12 13 6 14 15 6 14 15 7 8 7 8 7 8 9 19 9 19 10 20 10 20 1 17 18 1 17 18 1 17 18 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 -66.4785 172.9745 57.369 175.4301 55.5395 -60.8878 -55.4741 -175.3646 68.2081 -169.9603 -50.9427 67.2383 61.3373 -179.6451 -61.4641 -39.006 142.3088 79.3858 -99.2994 -164.9698 16.3451 -178.3578 2.1225 0.3483 -179.1714 178.1059 -1.9455 -0.6018 179.3468 -177.5438 -61.4067 59.437 64.3873 -179.4756 -58.6319 -51.9342 64.203 -174.9534 0.0734 179.993 179.5811 -0.4993 0.4336 -179.9691 -179.5149 0.0823 -0.2477 179.9912 179.8328 0.0717 -0.0038 179.7575 -179.6003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.16799999999995 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0.07824 -0.08184 0.07448 -0.05159 0.07738 0.03076 -0.03852 -0.01780 0.07563 -0.09280 -0.00856 -0.07539 0.00239 0.09607 0.01055 -0.01946 0.09445 -0.19420 0.07037 -0.01917 -0.02798 0.08659 -0.05584 0.01091 0.09550 -0.01760 0.05206 0.00793 0.03603 0.05292 0.10002 -0.01051 -0.16966 -0.12024 0.03083 0.11409 0.03088 -0.04055 -0.00738 0.19425 -0.29667 -0.03511 -0.02475 0.00203 -0.08275 -0.25351 0.72537 -0.28962 -0.71807 1.14525 0.09088 -0.45266 1.06609 -0.41539 0.17630 -0.08112 -0.03087 -0.37572 0.22122 -0.10281 -0.21945 -0.18591 0.03720 0.22135 0.10590 -0.21633 0.00457 -0.04485 0.01552 -0.01418 -0.10608 -0.05301 0.06437 -0.02539 0.13061 0.31959 -0.27379 -0.00332 0.01605 0.01470 -0.00230 -0.00389 -0.01130 -0.00530 0.00219 -0.00147 -0.00567 -0.05478 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74099 1.22744 0.97623 1.01007 1.06773 0.86972 1.79559 1.79736 1.80531 0.21179 0.21084 0.21019 0.65980 0.69302 0.78592 0.53737 0.58292 0.80476 1.15938 0.83091 0.84083 0.75523 0.90561 1.13543 1.00799 0.08210 0.31189 0.22582 1.17423 0.81414 0.72981 0.68813 0.86317 0.95934 0.85614 0.06202 0.28779 0.12037 1.17435 0.81389 0.75944 0.35402 0.90092 0.92834 0.78173 -0.13635 -0.23013 0.15829 1.17430 0.81423 0.73497 0.58014 0.80762 0.95343 0.89182 0.00386 0.21267 0.11100 1.17424 0.81420 0.71365 0.80033 0.81103 0.96354 0.90817 0.09096 0.31820 0.16645 1.17436 0.81401 0.75506 0.53048 0.91319 0.93860 0.77911 0.10432 0.17735 0.22540 1.17436 0.81402 0.75289 0.52890 0.91301 0.93530 0.78667 0.09700 0.17281 0.24073 1.17438 0.81411 0.75662 0.50145 0.91149 0.93993 0.77349 0.04256 0.09841 0.22055 1.17438 0.81411 0.75613 0.50218 0.91039 0.93981 0.77497 0.04416 0.09807 0.21993 1.17438 0.81414 0.75601 0.51393 0.92587 0.91972 0.77959 0.15964 -0.03401 0.23213 0.51934 0.25939 0.52143 0.28102 0.51981 0.27103 0.51931 0.27857 0.51195 0.24095 0.51306 0.22795 0.51151 0.20665 0.52019 0.23799 0.52119 0.24227 0.52081 0.24805 0.52100 0.24839 0.52059 0.24589 0.51525 0.39365 -1.4753 0.0645 -0.5606 1.5795 -84.6572 -67.1722 -76.7223 -3.9479 -4.2479 3.1068 -8.4733 9.0117 -0.5384 -3.9479 -4.2479 3.1068 -276.9141 0.7594 -0.1487 -50.4495 -29.9872 0.0618 -41.3833 0.7563 0.3562 9.6393 -5463.8518 -326.9985 -214.6357 -157.2288 -169.1195 12.3256 0.9903 5.2259 1.0359 -800.8222 -875.3729 -95.8762 43.2246 -5.4612 5.6321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.16799999999995 AuxInfo=1/0/N:11,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24SNCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s1s5;s4;s4;s7;s8;s9s10;s3;s3;s5;s5;s2;s6;s6;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.186886 0.000000 5.359458 1.480492 0.000000 6.652488 2.490724 1.525260 0.000000 2.865286 1.477597 2.497257 3.838781 0.000000 1.896737 2.467907 3.823288 4.940104 1.537658 0.000000 6.937913 2.934570 2.557757 1.418480 4.352417 5.107220 0.000000 7.833660 3.722176 2.555041 1.417117 4.982745 6.187234 2.441721 0.000000 8.296009 4.309783 3.857347 2.457971 5.749750 6.438035 1.412476 2.820142 0.000000 9.061988 4.884079 3.858269 2.460563 6.243838 7.328264 2.824445 1.414066 2.444188 0.000000 9.269965 5.124764 4.371260 2.846318 6.570041 7.439867 2.452278 2.450010 1.415093 1.413858 0.000000 5.393405 2.093454 1.110254 2.165330 2.688212 4.037839 2.994766 3.136254 4.275569 4.377189 4.840591 0.000000 5.605901 2.178114 1.118178 2.165592 2.829072 4.277852 3.453257 2.634257 4.615933 4.042438 4.855710 1.780552 0.000000 3.085296 2.100444 2.666288 4.070027 1.108350 2.172637 4.590561 5.215351 6.000060 6.492973 6.828323 2.378974 3.058861 0.000000 2.973285 2.184231 2.887409 4.300467 1.116769 2.176489 5.060377 5.222084 6.425296 6.556757 7.076035 3.189642 2.773222 1.784912 0.000000 4.480563 1.029502 2.088296 2.694650 2.095118 2.716384 3.051629 3.777820 4.279305 4.828881 5.038264 2.970573 2.551624 2.982207 2.529662 0.000000 2.411764 2.752926 4.189658 5.138968 2.195043 1.104274 5.263413 6.312692 6.502292 7.381998 7.467986 4.653804 4.563946 3.101684 2.557347 2.569681 0.000000 2.489606 2.729678 4.068916 4.997039 2.187423 1.101135 4.882038 6.351300 6.156224 7.379609 7.300443 4.154631 4.757797 2.511700 3.099576 3.072948 1.789341 0.000000 6.249182 2.625518 2.740781 2.166745 3.914559 4.418431 1.095279 3.427632 2.187994 3.919599 3.450428 3.038673 3.792620 4.130397 4.793638 2.840001 4.631748 4.018165 0.000000 7.924487 4.041224 2.756394 2.178875 5.094000 6.431996 3.437231 1.097533 3.917650 2.177960 3.442361 3.299811 2.379386 5.302711 5.112163 4.122515 6.573166 6.754065 4.332839 0.000000 8.714547 4.966642 4.732581 3.448529 6.364541 6.849416 2.176260 3.916361 1.096227 3.438375 2.179705 5.083075 5.582453 6.608585 7.139818 4.913148 6.888808 6.417816 2.521175 5.013865 0.000000 9.976629 5.833478 4.731996 3.450443 7.142113 8.286426 3.920457 2.178231 3.439345 1.096031 2.179965 5.233467 4.723402 7.388850 7.346373 5.745219 8.314229 8.402381 5.015571 2.504248 4.346747 0.000000 10.309973 6.189124 5.467125 3.942214 7.643951 8.460728 3.445820 3.444074 2.183265 2.181463 1.095896 5.913441 5.930522 7.906941 8.157620 6.056377 8.449368 8.277645 4.358934 4.348141 2.513991 2.513959 0.000000 1.386361 4.393043 5.358708 6.694020 3.051317 2.466427 6.966037 7.908156 8.345129 9.149059 9.345665 5.106124 5.691210 2.754949 3.355137 4.961900 3.363724 2.692338 6.245217 8.008244 8.753777 10.079400 10.393989 0.000000 3.7003351 0.2771288 0.2622539 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= 139 139 139 139 139 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 22847 LenC2= 4207 LenP2D= 14199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.06D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -802.705701541097 -802.766674594591 -0.060973053494 -802.886886688816 -0.120212094225 -802.891409129546 -0.004522440729 -802.896203907376 -0.004794777830 -802.896384854139 -0.000180946763 -802.896408672856 -0.000023818718 -802.896411249215 -0.000002576358 -802.896278782714 0.000132466501 -802.896279005058 -0.000000222344 -802.896278947183 0.000000057874 -802.896279047040 -0.000000099856 -802.896279049509 -0.000000002470 -802.896279049648 -0.000000000139 -802.896279049650 -0.000000000002 -802.896279049656 -0.000000000006 -802.896279050 16 8.004376896256e+02 -3.140863858275e+03 9.103734795367e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 2818572288 MDV= 2763987447 LenX= 2763987447 LenY= 2763966270 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.80417162e-01 2.53952418e-02 -2.20563715e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028473750 0.022690983 0.000543538 -0.001363299 -0.011478150 0.009633216 -0.001569219 -0.000991396 -0.006553706 0.009606374 -0.000643027 -0.003706486 0.007341603 0.000306327 -0.001757456 -0.019308777 -0.006917390 0.009537048 -0.001977001 -0.009908626 0.000862658 -0.001113180 0.008754595 0.000683221 -0.004422644 -0.010601426 0.001960297 -0.005787663 0.010428877 0.003057057 -0.012510998 0.000759217 0.004386419 0.004618590 -0.005729047 -0.000468126 0.001113685 0.010293640 -0.010286266 -0.000337793 -0.005206035 -0.004219585 0.008449638 0.008229947 -0.010788510 -0.004741428 0.004999363 0.009371066 0.003470817 0.004989478 0.002921803 -0.004254621 -0.002625775 0.003973105 0.005066172 -0.004154492 -0.001446426 0.004449533 0.005373301 -0.002650172 -0.003317553 -0.005783635 0.000991480 -0.003473152 0.005806633 0.001095103 -0.006534957 0.000035694 0.002069424 -0.001877879 -0.018629056 -0.009208702 0.028473750 0.007802925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -802.909211916934 -802.909243417963 -0.000031501030 -802.909243444729 -0.000000026766 -802.909243571882 -0.000000127153 -802.909243604886 -0.000000033005 -802.909243607590 -0.000000002704 -802.909243607660 -0.000000000070 -802.909243607668 -0.000000000008 -802.909243607679 -0.000000000011 -802.909243608 9 7.996479625314e+02 -3.119918286745e+03 9.004489575395e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 2818572288 MDV= 2763987447 LenX= 2763987447 LenY= 2763966270 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= 10440 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.077908 -13.988326 -9.929922 -9.929831 -9.929411 -9.913420 -9.905728 -9.904587 -9.904316 -9.904266 -9.899198 -7.679731 -5.703081 -5.698405 -5.688101 -0.831789 -0.773085 -0.723518 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1.325251 1.475233 1.532971 5.117385 5.150561 5.152602 7.331211 22.317540 22.510096 22.539163 22.555904 22.602555 22.625003 22.660693 22.681405 22.777550 31.496358 191.556060 121.096292 22.049062 15.959178 15.957445 15.958152 15.955559 15.956008 15.955903 15.955389 15.956135 15.954736 18.391398 17.451717 17.458931 17.473522 1.732212 1.499542 1.660643 1.691991 1.607922 1.861245 1.671402 1.399032 1.432388 1.473198 1.029192 1.077132 1.303270 1.230186 1.253738 1.304777 1.211961 1.243088 1.305219 1.491882 1.199353 1.177572 1.024990 1.484694 1.366983 1.754462 1.128471 1.192057 1.840864 1.645088 1.398398 1.380516 1.745526 1.778218 1.195093 1.264132 1.332940 1.340136 1.190156 1.202786 1.163833 1.263998 1.318837 1.273970 1.228868 1.200193 1.219490 1.354776 1.286360 1.326311 1.254998 1.211758 1.207715 1.280168 1.252212 1.441126 1.170956 1.268073 1.644592 1.724070 1.464175 1.335109 1.441340 1.743156 1.945498 1.508895 1.693279 1.934084 1.795490 1.889825 1.719710 2.054107 2.142869 2.351375 2.371625 1.739387 1.680053 2.138507 2.590104 2.442068 2.695964 2.354376 1.977197 2.106766 3.466786 1.957953 2.250885 2.852671 2.606687 2.552219 2.399045 2.458234 3.060111 2.619312 2.917112 2.953916 2.952885 2.930369 3.072882 2.864648 2.773496 2.873886 2.787006 2.659162 2.621906 2.670912 2.597759 2.526180 2.763700 2.670707 2.778402 2.686719 2.896036 3.499647 13.845622 13.890923 13.880368 29.671417 57.408339 57.407989 57.411249 57.405896 57.387613 57.395688 57.385499 57.396135 57.380934 80.073437 495.079384 7.996479625314D+02 PT1087.400S 2017-07-10T15:37:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S N C C C C C C C C C H H H H H H H H H H H H H 0.012939 -0.255188 -0.555131 0.495506 -0.284030 -0.760757 -0.411893 -0.415668 -0.233019 -0.234131 -0.241390 0.221270 0.197549 0.209158 0.202117 0.247096 0.258990 0.281837 0.241824 0.236540 0.231140 0.230610 0.233527 0.091104 0.00000 -9.91342 -9.90573 -9.90459 -9.90432 -9.90427 -9.89920 -7.67973 -5.70308 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22.31754 22.51010 22.53916 22.55590 22.60256 22.62500 22.66069 22.68140 22.77755 31.49636 191.55606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.07791 -13.98833 -9.92992 -9.92983 -9.92941 -9.91342 -9.90573 -9.90459 -9.90432 -9.90427 -9.89920 -7.67973 -5.70308 -5.69840 -5.68810 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-0.04666 -0.04241 0.07414 0.16688 0.02065 0.03293 0.01415 -0.01890 0.06451 -0.02443 0.00091 -0.08740 0.03374 -0.01172 0.03774 0.09562 0.04229 0.14273 -0.02233 0.03288 -0.05695 0.08541 -0.03214 0.12126 0.28799 0.06851 0.22009 -0.10757 0.10608 0.44393 0.10207 -1.24925 0.72642 0.29640 -0.51540 0.34282 -0.96311 -0.20548 -0.08342 0.01869 -0.28169 -0.22793 -0.31177 0.00308 0.07959 -0.07221 0.07579 0.14436 0.16626 0.14304 0.03774 -0.07038 0.04727 -0.08127 -0.00874 0.00839 0.05800 0.02661 0.10204 0.29617 -0.25409 -0.00054 0.01495 0.00823 0.00123 -0.00200 -0.00702 0.00364 0.00185 -0.00012 -0.00258 -0.05076 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74103 1.22739 0.97700 1.00975 1.07100 0.88160 1.79303 1.80617 1.79694 0.21244 0.21028 0.21117 0.62257 0.79330 0.68223 0.52046 0.86603 0.60825 1.15935 0.83104 0.83277 0.75447 0.90349 1.21277 0.92955 0.10410 0.44989 0.13030 1.17431 0.81420 0.72950 0.67538 0.84410 0.93241 0.86550 0.06712 0.24484 0.13942 1.17442 0.81399 0.75679 0.40440 0.89361 0.88119 0.80165 -0.12357 -0.14145 0.11535 1.17436 0.81429 0.73368 0.59828 0.79296 0.92931 0.90091 0.01715 0.19588 0.12596 1.17437 0.81418 0.71683 0.79873 0.77232 0.94537 0.90899 0.10750 0.26829 0.20203 1.17439 0.81404 0.75215 0.55714 0.92785 0.88416 0.79896 0.10787 0.17095 0.19237 1.17440 0.81406 0.75157 0.55220 0.91109 0.89232 0.80680 0.08288 0.20987 0.24347 1.17442 0.81415 0.75549 0.51972 0.90917 0.89080 0.80224 -0.02233 0.15169 0.22684 1.17442 0.81415 0.75588 0.51711 0.91799 0.88686 0.79707 0.08044 0.10124 0.17552 1.17442 0.81418 0.75556 0.52889 0.92830 0.87354 0.79973 0.13692 0.04035 0.19103 0.51221 0.26230 0.51355 0.28830 0.51467 0.27692 0.51057 0.28089 0.50445 0.24065 0.51004 0.23454 0.50886 0.21602 0.51241 0.21861 0.51635 0.25200 0.51624 0.25922 0.51626 0.25892 0.51602 0.25654 0.49465 0.41155 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S N C C C C C C C C C H H H H H H H H H H H H H -0.030625 -0.307737 -0.486794 0.423630 -0.282767 -0.708593 -0.379875 -0.438678 -0.222199 -0.220685 -0.242916 0.225483 0.198152 0.208401 0.208533 0.254906 0.255419 0.275119 0.268976 0.231656 0.224538 0.224817 0.227441 0.093799 0.00000 -5.28355968e-01 1.36330255e-01 -2.48703180e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3429 0.3465 -0.6321 1.5242 -85.2251 -71.4795 -73.0417 -2.3204 -5.7793 -0.9559 -8.6430 5.1026 3.5404 -2.3204 -5.7793 -0.9559 -285.5376 12.2272 -4.8720 -53.3480 -3.0412 -25.1179 -37.0084 3.5955 -3.7240 19.9991 -5593.5955 -339.4778 -251.2731 103.7445 -286.2843 169.6979 59.2337 -40.9235 79.9988 -877.3092 -873.3864 -94.9655 58.2955 -24.3372 64.7206 0 -802.9092436 3.236E-9 2.248E-5 -6.4258832,3.7936768,2.6322064,-1.7251853,-4.2967764,-0.7106749 C01 [X(C9H13N1S1)] -0.528356 0.1363303 -0.2487032 @ -0.000047768 0.000003757 0.000010247 0.000011882 -0.000011632 -0.000007472 -0.000000791 -0.000014834 0.000014283 -0.000016537 0.000061679 -0.000043839 -0.000048841 -0.000020539 0.000016359 0.000084523 0.000008373 -0.000015258 -0.000029378 -0.000042843 0.000034253 0.000063095 -0.000023739 -0.000004086 0.000046280 -0.000011434 0.000003826 -0.000041462 -0.000024397 0.000026972 -0.000014099 0.000029742 -0.000023412 -0.000006981 0.000000868 -0.000005156 0.000004176 0.000010440 -0.000010223 0.000008893 0.000006764 -0.000006730 0.000002884 0.000013429 -0.000004357 -0.000004236 0.000009978 0.000006804 -0.000006037 0.000002804 0.000003362 -0.000008660 0.000004180 0.000009576 0.000006852 0.000002846 -0.000002008 -0.000007202 -0.000000189 -0.000002928 -0.000002944 -0.000000786 0.000003339 0.000002696 -0.000001309 -0.000005604 0.000000587 -0.000005394 0.000000663 0.000003068 0.000002236 0.000001388 154.16799999999995 AuxInfo=1/0/N:11,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24SNCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s1s5;s4;s4;s7;s8;s9s10;s3;s3;s5;s5;s2;s6;s6;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000136802 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H13NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.16799999999995 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24SNCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s1s5;s4;s4;s7;s8;s9s10;s3;s3;s5;s5;s2;s6;s6;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13446.inp" -scrdir="/scratch/" chk=000136802-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 000136802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 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 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| 0.000098 0.000033 0.018653 0.006352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.886277e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 616.9121223747 144 328 144 45 45 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.16799999999995 AuxInfo=1/0/N:11,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24SNCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s1s5;s4;s4;s7;s8;s9s10;s3;s3;s5;s5;s2;s6;s6;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.186886 0.000000 5.359458 1.480491 0.000000 6.652488 2.490724 1.525260 0.000000 2.865286 1.477597 2.497257 3.838781 0.000000 1.896737 2.467907 3.823288 4.940104 1.537658 0.000000 6.937913 2.934570 2.557757 1.418480 4.352418 5.107221 0.000000 7.833661 3.722177 2.555042 1.417117 4.982746 6.187234 2.441721 0.000000 8.296009 4.309783 3.857347 2.457971 5.749751 6.438035 1.412477 2.820142 0.000000 9.061989 4.884080 3.858270 2.460564 6.243838 7.328264 2.824445 1.414065 2.444188 0.000000 9.269965 5.124764 4.371259 2.846317 6.570041 7.439867 2.452277 2.450009 1.415093 1.413858 0.000000 5.393405 2.093454 1.110254 2.165330 2.688212 4.037840 2.994766 3.136254 4.275569 4.377189 4.840590 0.000000 5.605902 2.178114 1.118178 2.165592 2.829073 4.277853 3.453257 2.634257 4.615934 4.042438 4.855709 1.780552 0.000000 3.085296 2.100444 2.666288 4.070027 1.108350 2.172637 4.590560 5.215351 6.000059 6.492973 6.828322 2.378974 3.058861 0.000000 2.973285 2.184230 2.887408 4.300466 1.116768 2.176489 5.060377 5.222084 6.425296 6.556757 7.076035 3.189642 2.773222 1.784912 0.000000 4.480563 1.029502 2.088296 2.694650 2.095119 2.716384 3.051629 3.777820 4.279306 4.828882 5.038264 2.970573 2.551625 2.982207 2.529662 0.000000 2.411764 2.752926 4.189657 5.138969 2.195044 1.104274 5.263413 6.312693 6.502293 7.381999 7.467986 4.653804 4.563947 3.101684 2.557347 2.569681 0.000000 2.489606 2.729678 4.068916 4.997039 2.187423 1.101135 4.882038 6.351300 6.156224 7.379610 7.300442 4.154631 4.757797 2.511700 3.099576 3.072948 1.789341 0.000000 6.249183 2.625519 2.740782 2.166745 3.914560 4.418431 1.095278 3.427632 2.187994 3.919599 3.450427 3.038673 3.792620 4.130397 4.793637 2.840000 4.631748 4.018165 0.000000 7.924486 4.041223 2.756394 2.178874 5.093999 6.431995 3.437231 1.097533 3.917650 2.177960 3.442360 3.299810 2.379385 5.302710 5.112162 4.122515 6.573166 6.754065 4.332838 0.000000 8.714547 4.966643 4.732581 3.448530 6.364542 6.849416 2.176260 3.916361 1.096227 3.438375 2.179705 5.083075 5.582453 6.608584 7.139818 4.913148 6.888808 6.417817 2.521175 5.013864 0.000000 9.976629 5.833478 4.731996 3.450442 7.142113 8.286425 3.920457 2.178230 3.439345 1.096030 2.179965 5.233466 4.723402 7.388849 7.346372 5.745219 8.314229 8.402381 5.015571 2.504247 4.346747 0.000000 10.309972 6.189124 5.467125 3.942214 7.643951 8.460728 3.445820 3.444074 2.183265 2.181463 1.095897 5.913441 5.930522 7.906940 8.157620 6.056377 8.449368 8.277645 4.358933 4.348141 2.513991 2.513959 0.000000 1.386361 4.393043 5.358707 6.694020 3.051316 2.466427 6.966037 7.908156 8.345129 9.149059 9.345664 5.106125 5.691210 2.754949 3.355137 4.961899 3.363724 2.692338 6.245217 8.008244 8.753777 10.079400 10.393989 0.000000 C9H13NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.16799999999995 AuxInfo=1/0/N:11,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:24SNCC3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s2;s1s5;s4;s4;s7;s8;s9s10;s3;s3;s5;s5;s2;s6;s6;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.7003350 0.2771288 0.2622539 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= 4656 NPrTT= 22847 LenC2= 4207 LenP2D= 14199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.06D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -802.735589768178 -802.788051494972 -0.052461726794 -802.897777969042 -0.109726474070 -802.903611250198 -0.005833281155 -802.908932496417 -0.005321246219 -802.909157442143 -0.000224945727 -802.909186067102 -0.000028624959 -802.909187860239 -0.000001793137 -802.909201469572 -0.000013609333 -802.909201550663 -0.000000081091 -802.909201509506 0.000000041157 -802.909201590910 -0.000000081404 -802.909201594024 -0.000000003114 -802.909201594141 -0.000000000117 -802.909201594139 0.000000000002 -802.909201594 15 7.996481367596e+02 -3.119918566147e+03 9.004491054187e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109322. IVT= 83062 IEndB= 83062 NGot= 2818572288 MDV= 2763987207 LenX= 2763987207 LenY= 2763966030 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033408. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.94D-15 1.33D-09 XBig12= 2.37D+02 6.55D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.94D-15 1.33D-09 XBig12= 5.87D+01 1.68D+00. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 1.72D-01 6.47D-02. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 2.70D-05 7.06D-04. 41 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 1.13D-08 1.37D-05. 3 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 7.63D-13 8.20D-08. 1 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 2.73D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 333 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.791 -5.111 108.131 9.614 1.441 74.343 262.011 -11.316 209.321 22.797 6.172 126.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT554.400S 2017-07-10T15:38:50.000+02:00 -88.07790 -13.98834 -9.92992 -9.92983 -9.92941 -9.91342 -9.90572 -9.90458 -9.90431 -9.90426 -9.89919 -7.67972 -5.70307 -5.69839 -5.68809 -0.83179 -0.77307 -0.72351 -0.68802 -0.67132 -0.63402 -0.59030 -0.55153 -0.54190 -0.52331 -0.46262 -0.44135 -0.42066 -0.41575 -0.40261 -0.39184 -0.37232 -0.36629 -0.35470 -0.34977 -0.34103 -0.32070 -0.31324 -0.29972 -0.29639 -0.28415 -0.22424 -0.21958 -0.20158 -0.17705 -0.03738 -0.03637 0.00312 0.01821 0.07335 0.09002 0.09922 0.10004 0.11694 0.11884 0.13261 0.13797 0.14603 0.16157 0.16451 0.16498 0.16983 0.17845 0.19155 0.20587 0.21372 0.22645 0.23485 0.25700 0.26657 0.27570 0.28231 0.28517 0.30222 0.31526 0.32679 0.32976 0.34430 0.35659 0.36059 0.36879 0.37125 0.39294 0.40006 0.40918 0.41294 0.42400 0.43462 0.43758 0.46866 0.47452 0.48713 0.49593 0.50723 0.55632 0.57276 0.58180 0.60815 0.61652 0.63028 0.65993 0.70664 0.71358 0.74574 0.76231 0.77607 0.83302 0.88194 0.89466 0.90914 0.91874 0.94537 0.96515 0.98297 1.01097 1.02106 1.02495 1.05046 1.08591 1.10273 1.11392 1.13487 1.17665 1.19425 1.24919 1.30343 1.32525 1.47523 1.53296 5.11740 5.15059 5.15260 7.33122 22.31754 22.51010 22.53916 22.55591 22.60256 22.62500 22.66069 22.68141 22.77755 31.49634 191.55607 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S N C C C C C C C C C H H H H H H H H H H H H H -0.030596 -0.307731 -0.486775 0.423627 -0.282790 -0.708604 -0.379812 -0.438693 -0.222217 -0.220678 -0.242898 0.225477 0.198145 0.208408 0.208523 0.254922 0.255406 0.275126 0.268973 0.231642 0.224533 0.224809 0.227423 0.093779 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S N C C C C C C C C C 0.063183 -0.052809 -0.063153 0.423627 0.134141 -0.178072 -0.110839 -0.207051 0.002316 0.004131 -0.015475 0.00000 -5.42050925e-01 -2.20151046e-01 1.31991686e-01 1.69790660e+02 -5.11112068e+00 1.08130528e+02 9.61446160e+00 1.44138815e+00 7.43432086e+01 -17.2251 -10.1302 -4.8887 0.0010 0.0019 0.0030 24.5960 43.9117 55.9086 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9092 43.6955 55.8959 93.0500 138.7262 165.1064 212.1461 225.1906 270.1836 343.1621 404.8658 421.4289 483.2310 592.9769 615.9091 684.1994 686.4535 707.9158 742.2038 750.8464 807.9082 844.8215 858.5412 914.9594 968.3771 981.2716 989.8004 996.0312 1010.5374 1024.9716 1052.6152 1079.7024 1098.0695 1137.2880 1162.7675 1170.2644 1181.9202 1211.6886 1227.6227 1257.1579 1276.9103 1303.9968 1332.1161 1371.2266 1390.0249 1439.8653 1447.5175 1454.9178 1474.3135 1483.3269 1490.2401 1593.9406 1614.7403 2432.0210 2867.8547 2894.2502 2971.4660 3003.6459 3032.4017 3110.5165 3113.7811 3124.0872 3137.5767 3151.0550 3163.1682 3437.9060 4.3762 2.8598 3.3570 2.6071 2.7525 3.5195 1.2490 3.6397 3.4514 3.9639 2.8588 3.8663 3.3498 4.8176 6.3076 2.9593 1.4009 1.8283 1.2474 1.5399 3.6481 1.1739 1.2474 1.3373 1.9692 1.3931 6.0846 1.4100 1.7620 2.1848 3.1702 1.5887 1.7923 4.0715 1.1120 1.0589 1.1087 2.3524 1.3179 1.2358 1.1180 1.3591 1.2834 1.9609 3.1243 2.1303 1.1070 1.1740 1.2805 1.6769 1.1232 6.1507 6.1181 1.0383 1.0705 1.0692 1.0870 1.0903 1.0591 1.1063 1.0867 1.0866 1.0922 1.0951 1.1011 1.0745 0.0015 0.0032 0.0062 0.0133 0.0312 0.0565 0.0331 0.1087 0.1484 0.2750 0.2761 0.4046 0.4609 0.9981 1.4098 0.8162 0.3889 0.5398 0.4049 0.5115 1.4029 0.4936 0.5417 0.6596 1.0880 0.7903 3.5122 0.8241 1.0601 1.3523 2.0696 1.0912 1.2733 3.1027 0.8858 0.8544 0.9125 2.0349 1.1702 1.1508 1.0740 1.3616 1.3418 2.1723 3.5567 2.6022 1.3666 1.4642 1.6399 2.1738 1.4697 9.2070 9.3988 3.6184 5.1875 5.2769 5.6547 5.7957 5.7383 6.3063 6.2080 6.2482 6.3348 6.4067 6.4910 7.4821 0.2895 0.1389 1.2123 5.7232 5.5093 1.3017 24.8874 3.7710 0.8186 5.3285 0.2916 1.3689 11.5025 3.1501 0.7197 31.9040 61.2272 53.9421 23.4181 51.0913 3.8979 7.5806 0.1004 3.9768 9.4633 0.2726 0.0271 2.9019 13.5651 11.6258 2.1481 11.6001 2.8843 79.0620 12.0419 0.3117 0.5703 2.6582 5.2020 6.1390 1.6137 8.4460 5.0141 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