Gaussian 09 GINC-KIMIK2034 CBGUSER 000072602 EM64L-G09RevD.01 7-Jun-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 194.27659999999992 0 1 AuxInfo=1/0/N:6,7,8,10,11,9,5,4,3,2,1/E:(1,2,3)(4,5)/CRV:6.3,9.1/rA:26SSS1NCCCCC3CCHHHHHHHHHHHHHHH/rB:s1;;;s1;s5;s5;s5;s2s3s4;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26536.inp" -scrdir="/scratch/" chk=000072602.chk nprocshared=4 mem=7GB #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 000072602 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 32 32 32 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 1 1 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 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 R25 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 2 5 9 9 9 10 11 6 7 8 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 2.0599 1.8087 1.7773 1.6905 1.4094 1.466 1.4649 1.5315 1.5313 1.5313 1.0966 1.0973 1.0944 1.0965 1.0965 1.0965 1.0935 1.0979 1.0959 1.0946 1.0898 1.0945 1.0936 1.0946 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 2 1 9 9 10 1 1 1 6 6 7 5 5 5 12 12 13 5 5 5 15 15 16 5 5 5 18 18 19 2 2 3 4 4 4 21 21 22 4 4 4 24 24 25 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 9 10 11 11 6 7 8 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 4 4 21 22 23 22 23 23 24 25 26 25 26 26 102.0337 101.1686 124.0651 122.276 113.6497 108.6936 108.3737 108.6983 110.3088 110.3982 110.3105 111.9726 109.9348 113.6823 106.6528 108.3774 105.8103 111.784 111.8002 110.7599 108.0925 107.0868 107.0781 113.5038 109.7014 112.1606 105.3504 109.3278 106.3355 117.5244 117.0149 125.4527 108.4739 113.3598 108.5023 108.4964 109.4736 108.4872 108.8395 110.4567 110.7378 108.9196 109.9844 107.8807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 2 1 1 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 6 7 8 3 4 2 3 2 3 21 22 23 21 22 23 24 25 26 24 25 26 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 119.9984 59.9959 179.8952 -60.2009 -90.9647 90.007 178.947 0.0049 -2.2248 178.833 121.5889 1.0155 -119.5661 -57.3295 -177.9028 61.5155 -73.0927 167.374 47.9256 105.8475 -13.6857 -133.1341 55.0446 173.4068 -68.1986 -63.6438 54.7184 173.113 174.1818 -67.4559 50.9387 60.7592 -60.576 -179.9083 179.6428 58.3076 -61.0246 -58.1312 -179.4664 61.2013 70.6713 -171.7902 -53.8583 -48.4632 69.0754 -172.9927 -170.6365 -53.0979 64.8339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 156 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 26 26 26 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= 5886 NPrTT= 27301 LenC2= 5373 LenP2D= 16379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.10D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00313 0.00347 0.00355 0.00480 0.00928 0.01031 0.01395 0.02632 0.03351 0.03993 0.05040 0.05131 0.05394 0.05506 0.05683 0.05695 0.05750 0.05936 0.07166 0.07327 0.07481 0.07596 0.07648 0.12628 0.14034 0.15649 0.15880 0.15959 0.15982 0.16001 0.16003 0.16013 0.16013 0.16018 0.16021 0.16059 0.16092 0.16154 0.16335 0.16631 0.17586 0.17908 0.20179 0.22975 0.25212 0.25959 0.29170 0.29268 0.29428 0.30637 0.32427 0.33843 0.33966 0.34016 0.34064 0.34076 0.34079 0.34153 0.34220 0.34307 0.34319 0.34355 0.34423 0.34486 0.34844 0.34973 0.36038 0.37183 0.37969 0.50045 0.60691 RFO step: Lambda=-1.20863251D-07. 1 2 3 0.00246143 0.00000484 0.00000000 0.00000459 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A41 A42 A43 A44 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 4.38548 3.68478 3.49531 3.23728 2.57643 2.79726 2.79715 2.90969 2.92484 2.90928 2.08588 2.09355 2.08650 2.08778 2.08765 2.09201 2.08692 2.09361 2.08701 2.08447 2.08152 2.09113 2.08620 2.08827 2.07840 1.75985 1.93801 2.08270 2.17621 2.01311 1.90683 1.78823 1.91420 1.94824 1.94990 1.94934 1.94146 1.91273 1.93508 1.89337 1.89385 1.88600 1.94879 1.94732 1.89831 1.89734 1.88562 1.88440 1.93949 1.91173 1.94226 1.88175 1.89659 1.89035 1.96633 2.11922 2.19585 1.89801 1.91386 1.93598 1.91914 1.91159 1.88532 1.94534 1.89223 1.92262 1.91042 1.89266 1.90013 1.52908 1.06608 3.13407 -1.07659 -2.54494 0.65736 -3.04248 0.16821 0.26692 -2.80557 2.68577 0.58673 -1.49416 -0.60838 -2.70741 1.49488 -1.85091 2.32843 0.25087 1.45251 -0.65134 -2.72890 1.01242 3.10603 -1.09670 -0.95280 1.14081 -3.06192 3.13363 -1.05595 1.02451 1.07788 -1.04932 -3.12611 3.11640 0.98920 -1.08759 -0.96973 -3.09693 1.10947 1.11183 -3.09406 -1.00435 -1.00512 1.07218 -3.12130 3.08192 -1.12397 0.96574 0.00002 0.00010 -0.00013 0.00004 -0.00001 -0.00002 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00004 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00005 -0.00006 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00044 0.00056 -0.00037 0.00028 -0.00013 0.00000 -0.00006 -0.00009 -0.00008 -0.00015 0.00003 0.00005 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00007 0.00012 -0.00001 -0.00001 0.00000 -0.00004 0.00009 0.00015 0.00035 0.00034 -0.00017 0.00000 -0.00004 -0.00032 -0.00023 0.00020 0.00009 0.00025 -0.00003 0.00002 -0.00005 0.00005 0.00007 -0.00006 -0.00001 0.00005 -0.00006 0.00009 -0.00003 -0.00004 -0.00011 0.00015 -0.00003 0.00003 0.00001 -0.00005 -0.00004 -0.00004 0.00009 0.00024 -0.00016 -0.00006 -0.00001 -0.00008 0.00007 0.00016 -0.00006 -0.00006 0.00011 -0.00003 -0.00013 -0.00015 -0.00040 -0.00035 -0.00034 -0.00057 -0.00066 0.00094 0.00084 -0.00038 -0.00048 -0.00393 -0.00397 -0.00392 -0.00275 -0.00279 -0.00274 0.00289 0.00269 0.00292 0.00159 0.00139 0.00162 0.00046 0.00052 0.00043 0.00076 0.00082 0.00073 0.00020 0.00026 0.00017 0.00032 0.00018 0.00024 0.00018 0.00005 0.00010 0.00066 0.00052 0.00057 0.00037 0.00044 0.00046 0.00052 0.00059 0.00061 -0.00001 0.00005 0.00007 -0.00016 0.00037 -0.00055 0.00001 0.00016 -0.00013 -0.00001 -0.00009 -0.00009 0.00001 -0.00005 -0.00002 -0.00003 -0.00005 -0.00004 0.00002 -0.00002 -0.00001 -0.00005 -0.00008 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00006 -0.00002 0.00011 -0.00003 -0.00005 -0.00016 0.00015 -0.00010 0.00003 0.00003 0.00004 0.00007 0.00002 0.00010 -0.00008 -0.00003 -0.00008 -0.00001 -0.00004 0.00020 -0.00003 -0.00004 -0.00008 0.00012 0.00001 0.00009 -0.00015 0.00003 -0.00012 -0.00017 0.00026 -0.00010 -0.00035 0.00015 0.00010 0.00006 0.00002 0.00002 0.00013 0.00000 -0.00007 0.00002 -0.00006 -0.00003 -0.00002 0.00037 0.00041 0.00049 -0.00095 -0.00078 0.00008 0.00027 -0.00013 0.00006 -0.00080 -0.00075 -0.00093 -0.00061 -0.00056 -0.00074 0.00093 0.00082 0.00089 0.00071 0.00060 0.00067 0.00036 0.00032 0.00029 0.00026 0.00021 0.00018 0.00016 0.00011 0.00008 0.00029 0.00037 0.00036 0.00020 0.00028 0.00027 0.00030 0.00038 0.00037 -0.00016 -0.00026 -0.00034 0.00008 -0.00002 -0.00010 -0.00002 -0.00012 -0.00020 0.00028 0.00093 -0.00092 0.00030 0.00003 -0.00012 -0.00007 -0.00018 -0.00017 -0.00014 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00002 0.00002 0.00004 -0.00004 -0.00001 -0.00003 -0.00006 0.00010 0.00009 0.00033 0.00045 -0.00020 -0.00005 -0.00020 -0.00017 -0.00033 0.00023 0.00012 0.00029 0.00003 0.00004 0.00005 -0.00003 0.00004 -0.00013 -0.00003 0.00001 0.00014 0.00005 -0.00007 -0.00012 0.00001 0.00016 0.00007 -0.00012 0.00004 -0.00017 -0.00021 0.00022 -0.00001 -0.00011 0.00000 0.00005 0.00005 -0.00006 0.00008 0.00030 -0.00006 -0.00013 0.00014 -0.00009 -0.00015 -0.00017 -0.00004 0.00006 0.00015 -0.00152 -0.00145 0.00102 0.00111 -0.00051 -0.00042 -0.00473 -0.00472 -0.00485 -0.00336 -0.00335 -0.00348 0.00382 0.00351 0.00381 0.00230 0.00199 0.00229 0.00083 0.00083 0.00072 0.00102 0.00103 0.00092 0.00036 0.00037 0.00025 0.00061 0.00055 0.00060 0.00039 0.00033 0.00037 0.00096 0.00090 0.00094 0.00021 0.00017 0.00011 0.00060 0.00057 0.00051 -0.00003 -0.00006 -0.00012 4.38576 3.68572 3.49439 3.23758 2.57646 2.79714 2.79707 2.90951 2.92467 2.90914 2.08585 2.09358 2.08649 2.08775 2.08763 2.09205 2.08691 2.09363 2.08703 2.08451 2.08148 2.09112 2.08616 2.08821 2.07850 1.75994 1.93834 2.08315 2.17601 2.01306 1.90663 1.78806 1.91387 1.94848 1.95002 1.94963 1.94149 1.91277 1.93513 1.89333 1.89389 1.88587 1.94877 1.94733 1.89845 1.89739 1.88555 1.88428 1.93950 1.91190 1.94232 1.88164 1.89663 1.89018 1.96612 2.11944 2.19584 1.89790 1.91386 1.93603 1.91919 1.91153 1.88540 1.94564 1.89217 1.92248 1.91055 1.89257 1.89998 1.52891 1.06605 3.13413 -1.07644 -2.54646 0.65591 -3.04146 0.16932 0.26641 -2.80600 2.68104 0.58201 -1.49901 -0.61174 -2.71076 1.49140 -1.84708 2.33194 0.25469 1.45481 -0.64935 -2.72660 1.01324 3.10686 -1.09598 -0.95178 1.14183 -3.06101 3.13399 -1.05558 1.02476 1.07849 -1.04877 -3.12551 3.11679 0.98952 -1.08722 -0.96877 -3.09603 1.11041 1.11204 -3.09389 -1.00424 -1.00451 1.07275 -3.12079 3.08189 -1.12403 0.96562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000022 0.009598 0.002461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.679442e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 2 5 9 9 9 10 11 6 7 8 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 2.3207 1.9499 1.8496 1.7131 1.3634 1.4802 1.4802 1.5397 1.5478 1.5395 1.1038 1.1079 1.1041 1.1048 1.1047 1.107 1.1043 1.1079 1.1044 1.1031 1.1015 1.1066 1.104 1.1051 1.0998 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 A44 2 1 9 9 10 1 1 1 6 6 7 5 5 5 12 12 13 5 5 5 15 15 16 5 5 5 18 18 19 2 2 3 4 4 4 21 21 22 4 4 4 24 24 25 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 9 10 11 11 6 7 8 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 4 4 21 22 23 22 23 23 24 25 26 25 26 26 100.8319 111.04 119.3298 124.6875 115.3426 109.2533 102.4578 109.6756 111.6261 111.721 111.6889 111.2376 109.5912 110.872 108.4818 108.5095 108.0599 111.6575 111.5731 108.7649 108.7095 108.0379 107.968 111.1248 109.5342 111.2832 107.8164 108.6669 108.3091 112.6624 121.4222 125.8128 108.7479 109.656 110.9238 109.9589 109.5262 108.0208 111.4598 108.4169 110.1578 109.4589 108.4414 108.8695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 2 2 2 1 1 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 6 7 8 3 4 2 3 2 3 21 22 23 21 22 23 24 25 26 24 25 26 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 87.61 61.0821 179.5691 -61.684 -145.8146 37.6639 -174.3212 9.6378 15.2936 -160.7474 153.8831 33.6174 -85.609 -34.8575 -155.1232 85.6503 -106.049 133.4094 14.374 83.2228 -37.3188 -156.3542 58.0073 177.9622 -62.8364 -54.5916 65.3633 -175.4353 179.5438 -60.5013 58.7001 61.7581 -60.1215 -179.1128 178.5565 56.6768 -62.3144 -55.5612 -177.4409 63.5679 63.7031 -177.2765 -57.5451 -57.589 61.4314 -178.8372 176.5808 -64.3987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 194.27659999999992 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76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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|25 H 1S|2S|26 H 1S|2S 0.74109 1.22727 0.97852 1.00748 1.07463 0.91763 1.79247 1.80801 1.79561 0.21187 0.20982 0.21121 0.62254 0.81770 0.66318 0.41718 0.84502 0.60461 0.74109 1.22726 0.97865 1.00655 1.08009 0.90084 1.79427 1.80836 1.79373 0.21068 0.20892 0.21144 0.65672 0.83266 0.63810 0.45711 0.74941 0.59241 0.74104 1.22737 0.97741 1.00935 1.06668 0.87562 1.80747 1.78979 1.79893 0.21007 0.21322 0.21206 0.80721 0.57756 0.68702 0.88742 0.28052 0.76358 1.15925 0.83113 0.83002 0.63858 0.98468 0.95612 1.11030 0.08031 0.02073 0.33350 1.17440 0.81402 0.71849 0.61997 0.80727 0.88047 0.88439 0.06577 0.08209 0.09185 1.17424 0.81427 0.72539 0.66926 0.91674 0.92150 0.87963 0.19959 0.21652 0.13704 1.17423 0.81428 0.72600 0.68371 0.88932 0.93478 0.89421 0.16996 0.21962 0.16503 1.17423 0.81427 0.72479 0.66671 0.93153 0.84464 0.94276 0.20465 0.08981 0.24636 1.17458 0.81414 0.77192 0.62600 0.82178 0.92265 0.77963 0.18830 0.16799 0.28362 1.17422 0.81437 0.73788 0.68947 0.81522 0.97335 0.91849 0.10555 0.23089 0.16944 1.17421 0.81437 0.73653 0.69241 0.96973 0.76461 0.97605 0.19952 0.05920 0.23017 0.51224 0.25335 0.51335 0.27194 0.51303 0.24228 0.51198 0.25231 0.51241 0.25695 0.51086 0.26268 0.50981 0.23327 0.51404 0.28097 0.51087 0.24747 0.51473 0.24351 0.50741 0.21273 0.51454 0.24619 0.51311 0.22667 0.51537 0.25278 0.51055 0.22143 1.0864 2.7875 -0.9565 3.1409 -69.4404 -96.0359 -91.7372 7.7049 -2.0230 1.0803 16.2974 -10.2980 -5.9994 7.7049 -2.0230 1.0803 32.4848 29.2746 -15.2486 -0.6312 20.0194 -15.9926 -0.1192 5.5794 -6.4428 1.0757 -2691.1520 -870.3394 -425.9943 107.3447 -34.6208 90.5857 9.5153 -10.4477 5.5810 -632.6963 -563.8370 -216.0397 5.0671 -5.6662 24.2067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.27659999999992 AuxInfo=1/0/N:6,7,8,10,11,9,5,4,3,2,1/E:(1,2,3)(4,5)/CRV:6.3,9.1/rA:26SSS1NCCCCC3CCHHHHHHHHHHHHHHH/rB:s1;;;s1;s5;s5;s5;s2s3s4;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320695 0.000000 4.902056 2.966076 0.000000 3.684005 2.812365 2.743510 0.000000 1.949904 3.299780 5.233500 4.626511 0.000000 2.855337 3.532405 5.468445 5.537871 1.539743 0.000000 2.738570 4.665496 6.692470 5.708097 1.547759 2.554013 0.000000 2.862468 3.549318 4.553246 4.098011 1.539526 2.548629 2.554782 0.000000 3.448034 1.849640 1.713097 1.363387 4.195567 4.764490 5.528896 3.748336 0.000000 5.048200 4.186868 3.100614 1.480248 5.740342 6.701179 6.758105 4.898857 2.455012 0.000000 3.365492 3.211825 4.110482 1.480186 4.748070 5.823883 5.541785 4.572245 2.519273 2.501549 0.000000 3.018265 3.918482 6.227187 6.167112 2.195556 1.103798 2.777304 3.513347 5.415887 7.441290 6.255501 0.000000 3.852557 4.501789 6.057625 6.317209 2.177639 1.107861 2.840080 2.796433 5.543425 7.350766 6.708294 1.794722 0.000000 3.058638 2.929481 4.650090 5.157848 2.191189 1.104126 3.515908 2.800208 4.173799 6.312349 5.640148 1.792001 1.790215 0.000000 2.911237 4.972829 6.868851 5.484354 2.208689 3.522360 1.104804 2.795039 5.573189 6.424987 5.161166 3.799533 3.849563 4.371713 0.000000 2.893174 4.955694 7.320017 6.304321 2.207578 2.801099 1.104738 3.521840 6.088379 7.477020 5.971759 2.568833 3.198422 3.801750 1.795564 0.000000 3.757437 5.468002 7.233622 6.489247 2.173356 2.803729 1.107043 2.815158 6.248267 7.427493 6.469541 3.121256 2.638122 3.827414 1.789852 1.789006 0.000000 3.079860 2.963541 3.510504 3.548254 2.194359 2.795460 3.519243 1.104349 2.948397 4.320637 4.326885 3.812781 3.139656 2.593055 3.804908 4.373866 3.833202 0.000000 3.857200 4.522330 5.243404 5.084003 2.176737 2.803087 2.832139 1.107892 4.691386 5.729921 5.637487 3.814111 2.594098 3.161580 3.174507 3.847505 2.640770 1.787656 0.000000 3.024269 3.934577 4.791723 3.764913 2.196391 3.514224 2.784929 1.104396 3.797605 4.411283 4.092864 4.366154 3.813289 3.812647 2.569258 3.800230 3.148261 1.794437 1.793281 0.000000 5.283191 4.878039 4.146836 2.111265 5.961332 7.107362 6.762623 5.099269 3.316095 1.103054 2.584588 7.835075 7.727628 6.873940 6.259294 7.505996 7.425335 4.734648 5.900784 4.394521 0.000000 5.382079 4.398126 2.728133 2.121631 5.721798 6.578989 6.817918 4.661419 2.603582 1.101491 3.399294 7.432791 7.095839 6.137250 6.569270 7.633644 7.350657 3.973290 5.339318 4.270127 1.805404 0.000000 5.821859 4.693642 3.326930 2.141401 6.678304 7.547549 7.745410 5.915662 2.959944 1.106578 2.990523 8.238994 8.245213 7.064792 7.435090 8.403979 8.455268 5.260702 6.761637 5.488008 1.804770 1.786604 0.000000 3.136544 3.680542 4.780670 2.146007 4.354551 5.632946 4.894687 4.173571 3.166188 2.976496 1.103968 6.073076 6.448432 5.651878 4.347805 5.372137 5.805359 4.186052 5.197322 3.507463 2.719175 3.754753 3.692246 0.000000 4.419223 4.154782 4.676938 2.108472 5.844795 6.925726 6.576887 5.619899 3.280046 2.593047 1.105066 7.336675 7.811927 6.715794 6.116881 6.984499 7.508310 5.349373 6.661702 5.065006 2.514778 3.659778 2.741577 1.803532 0.000000 2.893553 2.711895 4.293339 2.126648 4.577719 5.488916 5.397721 4.735557 2.650300 3.405916 1.099844 5.754660 6.475613 5.282412 5.157434 5.645371 6.402948 4.497823 5.840813 4.452700 3.653071 4.230308 3.774353 1.787899 1.793595 0.000000 1.0646017 0.4278427 0.3889250 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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 27301 LenC2= 5400 LenP2D= 16594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.55D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1523.68428921544 -1523.77768300698 -0.093393791537 -1523.88595678825 -0.108273781274 -1523.83093414686 0.055022641387 -1523.93108845432 -0.100154307457 -1523.94492506724 -0.013836612922 -1523.94554920862 -0.000624141373 -1523.94574206563 -0.000192857019 -1523.94575013812 -0.000008072485 -1523.94569177198 0.000058366138 -1523.94569199011 -0.000000218126 -1523.94569188413 0.000000105978 -1523.94569216325 -0.000000279124 -1523.94569224298 -0.000000079725 -1523.94569224537 -0.000000002392 -1523.94569224558 -0.000000000210 -1523.94569224558 0.000000000003 -1523.94569224559 -0.000000000013 -1523.94569225 18 1.519810608079e+03 -5.559787842527e+03 1.538502712067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.27415823e-01 1.09669329e+00 -3.76302807e-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 25 26 16 16 16 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006626838 0.044994425 -0.071364685 0.019460918 0.014752833 0.072352315 0.008816336 -0.013397551 -0.004206161 -0.021606580 -0.018967211 0.012773786 -0.024876497 -0.026356626 0.018181410 -0.011886267 0.002436680 0.004525170 0.002508551 0.005910538 -0.007912650 -0.011466875 -0.010798102 -0.000736405 0.043317257 -0.009715040 -0.022146915 -0.002310888 -0.002887352 0.000497874 -0.003146240 0.004771930 0.001977095 0.000974133 0.005676497 -0.001569586 -0.006355929 -0.003914123 0.000202465 0.007429720 -0.001705868 0.002661566 0.002940583 -0.001976647 -0.004888111 -0.000124974 0.006393966 -0.000898171 -0.003220254 -0.003653290 0.004455302 0.008066293 0.001827483 0.002303736 -0.008112546 -0.001743154 0.000551303 0.004802803 -0.000307904 -0.002815634 0.003189810 0.002784946 -0.007050482 -0.006509792 -0.006465224 0.001928453 0.007825105 0.001265034 0.002636453 -0.004289973 0.008549566 -0.002861248 0.004892129 -0.001056301 -0.002191401 -0.003689984 0.003580495 0.003594522 0.072352315 0.015924389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1523.98728355724 -1523.98736884155 -0.000085284309 -1523.98736813860 0.000000702956 -1523.98736910669 -0.000000968092 -1523.98759570990 -0.000226603212 -1523.98759594816 -0.000000238257 -1523.98759552379 0.000000424370 -1523.98759616616 -0.000000642374 -1523.98759623153 -0.000000065370 -1523.98759623219 -0.000000000661 -1523.98759623239 -0.000000000194 -1523.98759623242 -0.000000000033 -1523.98759623241 0.000000000011 -1523.98759623 13 1.518921766971e+03 -5.509232293660e+03 1.513617906698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 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 V V V V V V V V V -88.112146 -88.089711 -88.049566 -14.068288 -10.001904 -9.951942 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0.649435 0.677895 0.693769 0.712422 0.774109 0.785838 0.825131 0.853511 0.873612 0.880888 0.937733 0.953284 0.957958 0.992589 1.041253 1.054531 1.063738 1.065950 1.074583 1.102463 1.110932 1.118854 1.138970 1.150529 1.193604 1.220818 1.230962 1.259217 1.260919 1.371979 5.119884 5.125051 5.135013 5.151241 5.171443 5.183203 5.190618 5.205975 5.266931 7.309170 7.380667 7.462483 22.402041 22.475827 22.511975 22.544886 22.626636 22.630232 22.644354 31.445439 191.523697 191.610648 191.705097 121.096251 121.096379 121.096203 22.047553 15.958486 15.961974 15.957326 15.957407 15.956668 15.956500 15.956552 18.395846 18.395334 18.391852 17.454725 17.464081 17.476075 17.454333 17.462637 17.475906 17.450974 17.463937 17.469601 1.897507 1.517921 1.872057 1.635518 1.966760 1.378466 1.904850 1.349880 2.376292 1.603848 1.505732 1.491240 1.044866 1.485195 1.257146 0.989605 1.103139 1.060074 1.415023 1.163138 1.066210 1.066920 1.313180 1.646637 1.400777 1.323820 1.242289 1.647547 1.781147 1.861614 1.864175 1.867055 1.964654 2.470601 2.042027 2.071243 2.350137 1.848761 1.489907 1.286223 1.080236 1.080107 1.096780 1.126812 1.289518 1.096261 1.092810 1.293183 0.967849 1.219416 0.948265 0.890985 1.215810 1.282944 1.192030 1.212766 1.222165 1.715694 1.343502 1.402444 1.563697 1.375123 1.301184 1.358358 1.453531 1.539755 1.640929 1.250769 2.211634 2.632370 1.986486 2.024611 1.061558 2.547018 1.909441 2.061797 2.481007 2.321425 2.280092 2.209849 2.251794 2.607436 2.967606 2.642834 2.581061 2.599952 2.421620 2.370144 2.574963 2.602596 2.597067 2.519357 2.791121 2.636744 3.015783 3.080067 3.224468 3.073209 3.025863 3.033996 3.141044 2.755836 2.670265 2.677463 2.644599 2.640123 2.581042 2.745166 2.689736 2.714085 2.651584 2.724389 2.668814 2.787445 2.930687 2.648796 2.637759 3.891087 13.845648 13.865906 13.857706 13.862184 13.857866 13.901656 13.858735 13.879015 13.858237 29.655336 29.697873 29.734220 57.392876 57.415952 57.391656 57.396059 57.396049 57.398116 57.369644 80.071341 495.044662 495.150224 495.248636 1.518921766971D+03 PT2740.700S Wed Jun 7 15:51:25 2017 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 25 26 S S S N C C C C C C C H H H H H H H H H H H H H H H 0.054148 0.111715 0.067682 0.055376 -0.138725 -0.654160 -0.671137 -0.639763 -0.550614 -0.628888 -0.616818 0.234416 0.214715 0.244696 0.235713 0.230641 0.226459 0.256915 0.204990 0.241660 0.241760 0.279860 0.239268 0.260221 0.231854 0.268017 0.00000 -9.95194 -9.94349 -9.94267 -9.89791 -9.88879 -9.88596 -7.71079 -7.68873 -7.65106 -5.73539 -5.72901 -5.71992 -5.71333 -5.70752 -5.69745 -5.67448 -5.66735 -5.66239 -0.90319 -0.75631 -0.73434 -0.68691 -0.65794 -0.62776 -0.62712 -0.62129 -0.60002 -0.50359 -0.48355 -0.44851 -0.43872 -0.42495 -0.39970 -0.39662 -0.39480 -0.37755 -0.37288 -0.35986 -0.35312 -0.34647 -0.32753 -0.32218 -0.31811 -0.30531 -0.30159 -0.28351 -0.26941 -0.22419 -0.20925 -0.20156 -0.18198 -0.10806 -0.05731 -0.00159 0.00332 0.05923 0.05931 0.08405 0.09218 0.10888 0.11110 0.12028 0.12092 0.13412 0.14050 0.15607 0.15889 0.15996 0.16410 0.16481 0.16946 0.17434 0.18967 0.20017 0.20381 0.21087 0.23046 0.23329 0.25286 0.27089 0.27414 0.27929 0.28420 0.30193 0.31073 0.31484 0.34568 0.34957 0.35544 0.36289 0.37637 0.39014 0.40724 0.41263 0.45344 0.46205 0.48357 0.49338 0.50217 0.53145 0.54260 0.57151 0.58758 0.59910 0.61578 0.63155 0.64944 0.67789 0.69377 0.71242 0.77411 0.78584 0.82513 0.85351 0.87361 0.88089 0.93773 0.95328 0.95796 0.99259 1.04125 1.05453 1.06374 1.06595 1.07458 1.10246 1.11093 1.11885 1.13897 1.15053 1.19360 1.22082 1.23096 1.25922 1.26092 1.37198 5.11988 5.12505 5.13501 5.15124 5.17144 5.18320 5.19062 5.20597 5.26693 7.30917 7.38067 7.46248 22.40204 22.47583 22.51197 22.54489 22.62664 22.63023 22.64435 31.44544 191.52370 191.61065 191.70510 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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|25 H 1S|2S|26 H 1S|2S 0.74115 1.22718 0.97989 1.00720 1.08011 0.92729 1.79528 1.79697 1.79931 0.21240 0.21237 0.21179 0.64217 0.66235 0.69213 0.62469 0.66326 0.75386 0.74121 1.22708 0.98099 1.00568 1.10386 0.89154 1.79406 1.80285 1.79340 0.21187 0.21065 0.21269 0.63677 0.74867 0.61372 0.53581 0.71719 0.65624 0.74106 1.22733 0.97777 1.00923 1.07234 0.88513 1.80522 1.79267 1.79731 0.21069 0.21293 0.21199 0.77454 0.61040 0.67188 0.83393 0.46668 0.63631 1.15922 0.83114 0.83020 0.63352 1.05811 0.98118 1.02423 0.21373 0.08615 0.11171 1.17458 0.81402 0.72073 0.63633 0.80552 0.80667 0.87682 0.08666 0.08405 0.07614 1.17426 0.81430 0.72535 0.67780 0.90296 0.92393 0.87661 0.18431 0.21069 0.14310 1.17427 0.81430 0.72530 0.68973 0.89218 0.92166 0.88689 0.17577 0.21836 0.16041 1.17427 0.81429 0.72514 0.68093 0.91294 0.86555 0.92418 0.19923 0.12460 0.21536 1.17463 0.81414 0.77043 0.65248 0.80488 0.86143 0.83263 0.21118 0.21654 0.19242 1.17427 0.81438 0.73757 0.69772 0.86707 0.89586 0.92160 0.14871 0.17083 0.18465 1.17427 0.81438 0.73694 0.70104 0.96484 0.78653 0.93463 0.19978 0.09493 0.20089 0.50925 0.26261 0.50844 0.28678 0.50698 0.24421 0.50899 0.26191 0.50858 0.25657 0.50691 0.27242 0.50725 0.23792 0.50836 0.28246 0.50961 0.27377 0.51225 0.25916 0.50530 0.22960 0.50717 0.23810 0.50792 0.23496 0.51148 0.25669 0.50717 0.23502 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 25 26 S S S N C C C C C C C H H H H H H H H H H H H H H H -0.029424 0.115712 0.062570 0.070822 -0.081513 -0.633318 -0.658875 -0.636479 -0.530753 -0.612679 -0.608215 0.228138 0.204787 0.248806 0.229093 0.234848 0.220677 0.254832 0.209175 0.216615 0.228594 0.265099 0.254728 0.257121 0.231829 0.257811 0.00000 1.03752610e-01 1.99007095e-01 -1.83711733e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2637 0.5058 -4.6695 4.7042 -78.3535 -94.6917 -98.2333 5.2178 -7.4387 1.9357 12.0726 -4.2655 -7.8071 5.2178 -7.4387 1.9357 -15.1666 -58.1145 -166.3092 -4.3628 -12.0601 -71.0677 -17.7251 -12.3840 -56.9133 5.9281 -2533.4369 -826.9675 -1051.4010 208.5528 -216.6350 211.1836 78.1056 -197.5514 87.5243 -569.2098 -639.7498 -318.5353 40.0896 -65.4485 74.3357 0 -1523.9875962 4.019E-9 3.959E-5 8.9757119,-3.1712919,-5.8044201,3.8793157,-5.5305199,1.4391553 C01 [X(C7H15N1S3)] 0.1037526 0.1990071 -1.8371173 @ 0.000074631 0.000080882 -0.000015467 0.000105617 -0.000067243 -0.000044866 0.000024614 -0.000029024 0.000024330 0.000049807 0.000004513 -0.000006344 -0.000133714 -0.000119858 -0.000026840 0.000041488 0.000038998 -0.000029398 0.000042825 0.000029777 0.000032635 -0.000000787 0.000059738 0.000038536 -0.000134508 0.000116146 0.000029616 -0.000001079 -0.000000041 0.000000180 -0.000019253 -0.000071827 -0.000036360 -0.000000953 0.000006813 -0.000001680 -0.000001920 -0.000000499 0.000014486 -0.000001589 0.000004345 0.000006107 -0.000004415 -0.000014448 -0.000001149 -0.000002649 -0.000006817 -0.000002613 -0.000012626 -0.000000415 -0.000003845 -0.000005826 -0.000003061 0.000010881 0.000008966 -0.000016297 0.000003437 -0.000004668 -0.000009186 -0.000006352 -0.000014193 -0.000000308 0.000001005 0.000000876 0.000001079 0.000007093 -0.000001907 -0.000014417 -0.000001080 -0.000008820 0.000000132 -0.000000950 -0.000007602 -0.000001990 -0.000001834 0.000007686 0.000013008 0.000010473 194.27659999999992 AuxInfo=1/0/N:6,7,8,10,11,9,5,4,3,2,1/E:(1,2,3)(4,5)/CRV:6.3,9.1/rA:26SSS1NCCCCC3CCHHHHHHHHHHHHHHH/rB:s1;;;s1;s5;s5;s5;s2s3s4;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000072602 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H15NS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.27659999999992 0 1 AuxInfo=1/0/N:6,7,8,10,11,9,5,4,3,2,1/E:(1,2,3)(4,5)/CRV:6.3,9.1/rA:26SSS1NCCCCC3CCHHHHHHHHHHHHHHH/rB:s1;;;s1;s5;s5;s5;s2s3s4;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27514.inp" -scrdir="/scratch/" chk=000072602-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 000072602 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 32 32 32 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 1 1 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 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| 0.000333 0.000082 0.081594 0.027001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.832929e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.7050172145 164 360 164 56 56 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 26 26 26 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 0 0 194.27659999999992 AuxInfo=1/0/N:6,7,8,10,11,9,5,4,3,2,1/E:(1,2,3)(4,5)/CRV:6.3,9.1/rA:26SSS1NCCCCC3CCHHHHHHHHHHHHHHH/rB:s1;;;s1;s5;s5;s5;s2s3s4;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320695 0.000000 4.902057 2.966076 0.000000 3.684006 2.812365 2.743510 0.000000 1.949904 3.299780 5.233501 4.626512 0.000000 2.855337 3.532405 5.468445 5.537871 1.539743 0.000000 2.738570 4.665496 6.692471 5.708098 1.547758 2.554012 0.000000 2.862468 3.549318 4.553247 4.098011 1.539526 2.548629 2.554782 0.000000 3.448033 1.849639 1.713098 1.363387 4.195567 4.764490 5.528895 3.748336 0.000000 5.048201 4.186868 3.100614 1.480248 5.740342 6.701179 6.758105 4.898857 2.455013 0.000000 3.365492 3.211824 4.110483 1.480186 4.748070 5.823882 5.541785 4.572244 2.519273 2.501550 0.000000 3.018265 3.918482 6.227187 6.167112 2.195555 1.103797 2.777303 3.513346 5.415886 7.441289 6.255500 0.000000 3.852556 4.501789 6.057626 6.317209 2.177639 1.107861 2.840080 2.796434 5.543425 7.350766 6.708295 1.794721 0.000000 3.058638 2.929481 4.650091 5.157848 2.191189 1.104126 3.515908 2.800208 4.173798 6.312349 5.640147 1.792001 1.790215 0.000000 2.911237 4.972829 6.868852 5.484354 2.208689 3.522361 1.104805 2.795039 5.573189 6.424986 5.161166 3.799533 3.849563 4.371713 0.000000 2.893174 4.955694 7.320018 6.304321 2.207577 2.801099 1.104738 3.521840 6.088378 7.477020 5.971759 2.568833 3.198422 3.801750 1.795565 0.000000 3.757437 5.468003 7.233623 6.489248 2.173356 2.803729 1.107043 2.815158 6.248267 7.427493 6.469541 3.121256 2.638122 3.827414 1.789852 1.789006 0.000000 3.079861 2.963541 3.510505 3.548255 2.194359 2.795460 3.519243 1.104349 2.948397 4.320637 4.326885 3.812780 3.139656 2.593055 3.804908 4.373866 3.833202 0.000000 3.857200 4.522330 5.243404 5.084003 2.176737 2.803087 2.832138 1.107892 4.691386 5.729920 5.637487 3.814111 2.594098 3.161580 3.174507 3.847505 2.640770 1.787656 0.000000 3.024269 3.934577 4.791724 3.764913 2.196392 3.514224 2.784930 1.104396 3.797604 4.411283 4.092864 4.366153 3.813290 3.812647 2.569259 3.800231 3.148261 1.794437 1.793281 0.000000 5.283191 4.878039 4.146837 2.111265 5.961333 7.107363 6.762624 5.099268 3.316096 1.103054 2.584588 7.835075 7.727629 6.873940 6.259294 7.505996 7.425335 4.734649 5.900784 4.394521 0.000000 5.382079 4.398125 2.728133 2.121630 5.721798 6.578989 6.817919 4.661419 2.603582 1.101491 3.399294 7.432791 7.095840 6.137250 6.569270 7.633644 7.350657 3.973290 5.339318 4.270127 1.805405 0.000000 5.821859 4.693641 3.326930 2.141400 6.678304 7.547549 7.745410 5.915661 2.959944 1.106578 2.990523 8.238993 8.245213 7.064792 7.435090 8.403979 8.455268 5.260702 6.761637 5.488007 1.804769 1.786603 0.000000 3.136544 3.680541 4.780670 2.146006 4.354551 5.632946 4.894687 4.173570 3.166188 2.976496 1.103968 6.073075 6.448431 5.651878 4.347805 5.372137 5.805359 4.186051 5.197322 3.507462 2.719175 3.754752 3.692245 0.000000 4.419223 4.154782 4.676938 2.108471 5.844795 6.925726 6.576887 5.619898 3.280045 2.593046 1.105066 7.336675 7.811927 6.715794 6.116881 6.984499 7.508310 5.349373 6.661701 5.065006 2.514778 3.659777 2.741576 1.803531 0.000000 2.893554 2.711895 4.293339 2.126648 4.577719 5.488917 5.397721 4.735557 2.650299 3.405916 1.099844 5.754660 6.475613 5.282412 5.157435 5.645371 6.402948 4.497823 5.840813 4.452700 3.653070 4.230308 3.774352 1.787899 1.793594 0.000000 C7H15NS3 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 0 0 194.27659999999992 AuxInfo=1/0/N:6,7,8,10,11,9,5,4,3,2,1/E:(1,2,3)(4,5)/CRV:6.3,9.1/rA:26SSS1NCCCCC3CCHHHHHHHHHHHHHHH/rB:s1;;;s1;s5;s5;s5;s2s3s4;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0646018 0.4278426 0.3889249 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= 5886 NPrTT= 27301 LenC2= 5400 LenP2D= 16594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.55D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1523.73475696343 -1523.80276944179 -0.068012478354 -1523.77210047945 0.030668962339 -1523.25299211874 0.519108360708 -1523.25323787894 -0.000245760200 -1523.47463327647 -0.221395397530 -1523.40737023834 0.067263038131 -1521.46790877870 1.939461459638 -1523.89031014034 -2.422401361640 -1523.88622257312 0.004087567225 -1523.92011598752 -0.033893414405 -1523.98624624872 -0.066130261202 -1523.98683380687 -0.000587558148 -1523.98753678423 -0.000702977362 -1523.98754554301 -0.000008758781 -1523.98755531417 -0.000009771153 -1523.98755713545 -0.000001821284 -1523.98755747209 -0.000000336635 -1523.98755747323 -0.000000001144 -1523.98755747343 -0.000000000200 -1523.98755747344 -0.000000000006 -1523.98755747344 -0.000000000005 -1523.98755747 22 1.518922042506e+03 -5.509232871279e+03 1.513618254086e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790923. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.47D-15 1.23D-09 XBig12= 6.53D+02 1.41D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.47D-15 1.23D-09 XBig12= 1.80D+02 2.09D+00. 78 vectors produced by pass 2 Test12= 7.47D-15 1.23D-09 XBig12= 1.70D+00 1.29D-01. 78 vectors produced by pass 3 Test12= 7.47D-15 1.23D-09 XBig12= 8.43D-04 2.77D-03. 40 vectors produced by pass 4 Test12= 7.47D-15 1.23D-09 XBig12= 6.41D-08 2.25D-05. 4 vectors produced by pass 5 Test12= 7.47D-15 1.23D-09 XBig12= 4.90D-12 2.06D-07. 2 vectors produced by pass 6 Test12= 7.47D-15 1.23D-09 XBig12= 8.57D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 358 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.094 18.210 143.538 -8.831 -3.282 107.141 412.302 137.159 359.895 -49.724 -33.540 205.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1033.300S Wed Jun 7 15:57:04 2017 -88.11213 -88.08968 -88.04957 -14.06829 -10.00191 -9.95194 -9.94349 -9.94267 -9.89791 -9.88879 -9.88596 -7.71078 -7.68870 -7.65106 -5.73538 -5.72899 -5.71992 -5.71330 -5.70749 -5.69742 -5.67448 -5.66735 -5.66239 -0.90319 -0.75630 -0.73434 -0.68691 -0.65794 -0.62776 -0.62712 -0.62130 -0.60001 -0.50359 -0.48355 -0.44851 -0.43872 -0.42494 -0.39970 -0.39663 -0.39481 -0.37755 -0.37288 -0.35986 -0.35313 -0.34647 -0.32753 -0.32218 -0.31811 -0.30532 -0.30159 -0.28351 -0.26940 -0.22418 -0.20924 -0.20155 -0.18199 -0.10805 -0.05731 -0.00158 0.00332 0.05924 0.05930 0.08405 0.09218 0.10888 0.11109 0.12027 0.12092 0.13410 0.14050 0.15607 0.15888 0.15995 0.16409 0.16481 0.16946 0.17434 0.18967 0.20015 0.20380 0.21086 0.23046 0.23328 0.25285 0.27085 0.27413 0.27928 0.28419 0.30193 0.31073 0.31482 0.34568 0.34956 0.35542 0.36288 0.37637 0.39015 0.40722 0.41264 0.45344 0.46205 0.48359 0.49339 0.50215 0.53147 0.54260 0.57150 0.58760 0.59908 0.61580 0.63156 0.64945 0.67794 0.69378 0.71244 0.77412 0.78584 0.82513 0.85351 0.87363 0.88088 0.93770 0.95327 0.95796 0.99256 1.04124 1.05452 1.06374 1.06594 1.07459 1.10246 1.11093 1.11885 1.13896 1.15053 1.19360 1.22082 1.23098 1.25922 1.26092 1.37197 5.11989 5.12504 5.13498 5.15126 5.17145 5.18321 5.19062 5.20598 5.26697 7.30917 7.38070 7.46249 22.40204 22.47583 22.51198 22.54489 22.62664 22.63023 22.64435 31.44544 191.52370 191.61068 191.70510 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 25 26 S S S N C C C C C C C H H H H H H H H H H H H H H H -0.029416 0.115658 0.062631 0.070891 -0.081208 -0.633459 -0.658861 -0.636672 -0.530887 -0.612831 -0.608155 0.228168 0.204804 0.248803 0.229061 0.234844 0.220663 0.254876 0.209203 0.216625 0.228604 0.265158 0.254771 0.257085 0.231834 0.257807 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S S S N C C C C C C C -0.029416 0.115658 0.062631 0.070891 -0.081208 0.048317 0.025708 0.044032 -0.530887 0.135703 0.138571 0.00000 2.40471596e-01 1.58897304e+00 9.18384593e-01 1.99094337e+02 1.82104861e+01 1.43537628e+02 -8.83055273e+00 -3.28188972e+00 1.07141408e+02 -11.7260 0.0006 0.0021 0.0029 4.8050 12.6172 29.5806 36.7082 52.9982 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 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|A|A|A|A|A|A 29.2050 36.4759 52.9798 87.4051 116.3950 142.4485 147.7637 177.9522 199.4871 228.0725 245.7597 258.3260 270.3702 279.6707 283.8412 291.5590 346.7179 376.6190 382.0167 387.6565 413.4622 435.3356 509.2016 526.3606 555.2286 787.2536 857.6436 926.6921 929.3128 936.4033 954.9800 1015.9797 1021.0249 1048.8703 1087.4722 1130.6204 1141.9545 1156.8295 1220.9138 1232.0943 1239.5264 1371.7863 1377.9252 1389.9807 1400.0722 1427.4821 1447.4683 1452.2141 1456.8368 1460.7343 1463.5279 1470.5544 1472.6563 1475.4290 1476.7661 1492.3724 1512.5694 2969.9361 2973.0981 2977.1955 2981.9650 2989.9558 3063.3575 3067.6564 3072.7890 3074.6008 3077.2311 3084.4965 3089.8408 3096.8046 3112.4353 3120.9478 3.8788 4.8498 3.5616 3.9659 1.2140 2.8834 5.6575 1.3933 1.0193 3.3526 3.4408 1.1045 2.9540 2.7567 1.0968 3.7124 3.2338 5.9779 2.5046 3.1116 3.5555 4.5167 3.3093 6.0904 6.1582 3.2646 5.4193 1.5680 1.5550 5.3656 1.2076 1.4802 1.4266 1.5707 1.2242 1.4118 1.7577 1.8869 3.9652 3.0088 3.0219 1.1938 1.2129 1.9489 1.1992 1.1286 1.0471 1.0446 1.1187 1.0484 1.0487 1.0461 1.0510 1.0507 1.0492 1.0525 1.7562 1.0366 1.0358 1.0366 1.0349 1.0351 1.0972 1.0976 1.0969 1.0997 1.1011 1.1012 1.1006 1.1005 1.1019 1.0997 0.0019 0.0038 0.0059 0.0179 0.0097 0.0345 0.0728 0.0260 0.0239 0.1027 0.1224 0.0434 0.1272 0.1270 0.0521 0.1859 0.2290 0.4996 0.2154 0.2755 0.3581 0.5043 0.5055 0.9942 1.1185 1.1921 2.3486 0.7933 0.7912 2.7720 0.6489 0.9002 0.8763 1.0181 0.8530 1.0633 1.3505 1.4878 3.4824 2.6911 2.7355 1.3236 1.3569 2.2185 1.3850 1.3550 1.2925 1.2980 1.3989 1.3180 1.3235 1.3328 1.3430 1.3476 1.3481 1.3811 2.3673 5.3873 5.3944 5.4135 5.4218 5.4523 6.0667 6.0854 6.1022 6.1250 6.1433 6.1729 6.1909 6.2181 6.2892 6.3108 2.3023 0.1175 1.1965 3.0144 0.2882 4.4703 0.9234 0.2284 0.0026 1.3981 3.7763 0.3911 3.7181 5.3702 0.0408 2.0359 1.8227 6.7978 0.6669 3.5076 1.5312 7.9325 7.1081 0.8182 2.8207 0.8875 22.3812 0.5693 3.6904 60.0554 0.2377 4.5725 0.9095 10.5270 2.9974 6.5067 78.4564 124.8573 30.9560 4.6248 8.9288 31.3598 29.7104 51.9866 8.4142 21.9072 0.5989 28.7002 0.0250 3.1425 0.2790 7.3172 8.7562 12.7178 21.6525 15.8880 155.1833 19.1355 18.0267 54.6295 22.0330 60.0677 10.7413 4.6449 63.3493 28.4280 4.2404 5.6475 32.3479 19.4590 7.3815 6.8450 16 16 16 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.04 0.08 0.01 0.02 0.00 0.07 0.02 0.13 -0.03 0.03 -0.08 0.01 -0.06 -0.01 0.08 0.03 -0.16 -0.05 -0.03 0.10 0.01 -0.24 -0.04 0.01 0.02 0.01 -0.03 0.07 -0.09 -0.08 0.00 -0.17 0.08 0.16 -0.14 0.10 -0.02 -0.22 0.12 0.02 -0.24 -0.10 -0.09 0.22 -0.06 0.12 0.12 -0.02 -0.09 0.04 0.05 -0.27 -0.11 0.04 -0.30 -0.09 -0.05 -0.30 0.06 -0.07 0.12 -0.17 0.01 0.13 -0.02 -0.03 -0.01 -0.08 -0.12 0.08 -0.20 -0.11 -0.05 -0.24 -0.05 -0.06 -0.15 0.00 0.01 -0.06 -0.01 0.05 -0.14 0.15 -0.02 0.07 0.08 -0.01 0.01 -0.13 -0.01 0.03 -0.14 -0.04 0.08 -0.12 -0.05 0.10 -0.23 0.04 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