Gaussian 09 GINC-KIMIK2110 CBGUSER 000157291 EM64L-G09RevD.01 31-Aug-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 185.17710319999992 0 1 AuxInfo=1/0/N:5,9,10,11,12,6,7,8,13,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25SFNCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;s3s5;s1s5;s4;s8;s8;s9;s10;s2s11s12;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1013.inp" -scrdir="/scratch/" chk=000157291.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 000157291 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 32 19 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 14.0030740 12.0000000 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 0 1 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 4 7 13 4 6 21 8 14 6 7 15 16 17 18 19 20 9 10 11 22 12 23 13 24 13 25 1.8349 1.8139 1.3396 1.4706 1.4635 1.0209 1.5208 1.098 1.5283 1.5231 1.098 1.0969 1.097 1.096 1.0945 1.0951 1.393 1.3931 1.3949 1.0867 1.3949 1.0862 1.3949 1.0859 1.3948 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|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 A45 A46 4 4 4 6 1 1 1 3 3 8 6 6 6 7 7 15 3 3 3 5 5 17 1 1 1 5 5 19 4 4 9 8 8 11 8 8 12 9 9 13 10 10 13 2 2 11 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 6 21 21 3 8 14 8 14 14 7 15 16 15 16 16 5 17 18 17 18 18 5 19 20 19 20 20 9 10 10 11 22 22 12 23 23 13 24 24 13 25 25 11 12 12 98.2739 112.4469 108.9677 108.0102 112.7227 109.4596 107.5647 111.2902 108.2706 107.3112 113.2364 109.7989 108.6631 109.9853 108.6643 106.2368 112.6862 110.3726 108.1079 110.4104 108.3984 106.6335 111.2732 108.4975 108.767 110.0224 110.6727 107.5019 119.8886 119.8548 120.2566 119.8675 120.8718 119.2607 119.8714 122.1201 117.9983 120.0048 120.0172 119.978 120.004 120.0389 119.9566 119.9917 120.0127 119.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 7 7 7 4 4 4 6 6 6 21 21 21 4 4 4 21 21 21 1 1 3 3 14 14 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 4 4 10 10 4 4 9 9 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 25 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 7 7 7 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 8 14 5 19 20 1 8 14 1 8 14 5 17 18 5 17 18 9 10 9 10 9 10 3 17 18 3 17 18 3 17 18 1 19 20 1 19 20 1 19 20 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 2 12 2 12 2 11 2 11 53.4589 177.8929 -65.8203 -50.6698 -171.8474 71.4986 -63.0258 173.5508 55.8428 177.2562 53.8328 -63.8752 63.5673 -60.3809 -176.6567 -176.1601 59.8918 -56.3841 84.7659 -95.2598 -149.9685 30.0057 -31.6815 148.2928 -61.9352 61.9921 178.4568 61.424 -174.6488 -58.184 177.2261 -58.8467 57.6181 58.7085 178.9898 -62.3501 -64.548 55.7332 174.3934 179.5466 -60.1722 58.488 179.98 -0.0195 0.0059 -179.9936 -179.9721 1.2084 0.002 -178.8175 -0.0134 -179.9964 179.9861 0.0032 -0.0024 -179.7567 178.8653 -0.8891 -179.9569 0.0131 0.026 179.996 179.9648 -0.0052 -0.2806 179.7494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 150 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5221 LenP2D= 17562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.52D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00302 0.00694 0.00850 0.01529 0.01533 0.02153 0.02156 0.02158 0.02161 0.02169 0.02171 0.02197 0.02352 0.03142 0.03635 0.04798 0.04970 0.05280 0.05765 0.05842 0.06360 0.08094 0.08258 0.09024 0.09321 0.10338 0.11341 0.11807 0.12817 0.13936 0.15556 0.15942 0.16000 0.16013 0.17021 0.17777 0.19657 0.21637 0.22012 0.22385 0.23391 0.24569 0.24694 0.25016 0.28967 0.29286 0.31186 0.33347 0.33939 0.33986 0.34047 0.34131 0.34189 0.34298 0.34991 0.35217 0.35255 0.35284 0.35595 0.37495 0.42278 0.42395 0.43917 0.45650 0.46617 0.46746 0.49766 0.52923 RFO step: Lambda=-2.75050665D-08. 1 2 0.00082816 0.00000047 0.00000048 0.00000023 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 R26 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 A45 A46 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.68883 3.58963 2.66607 2.74052 2.78013 1.93351 2.85628 2.10470 2.92332 2.90805 2.08839 2.09623 2.11622 2.08763 2.08386 2.09113 2.67694 2.68373 2.66956 2.07092 2.66626 2.06812 2.65519 2.06665 2.65736 2.06719 1.64846 2.04369 2.00109 2.03320 1.91367 1.88679 1.79024 1.95757 1.97078 1.93569 1.95751 1.90648 1.89474 1.91285 1.90340 1.88751 1.94643 1.95193 1.89057 1.88949 1.90963 1.87419 1.95237 1.83685 1.88311 1.95465 1.93847 1.89390 2.10825 2.09232 2.08258 2.10943 2.08843 2.08532 2.10639 2.07472 2.10199 2.05991 2.12696 2.09631 2.06242 2.12680 2.09391 2.06864 2.06896 2.14558 0.94240 3.08137 -1.15575 -0.94775 -3.07429 1.18938 -1.14597 3.04088 0.83838 2.66183 0.56549 -1.63701 1.13918 -0.97950 -3.04155 -2.68085 1.48366 -0.57840 1.83489 -1.29704 -2.33639 0.81486 -0.11498 3.03628 -1.05792 1.09664 3.13402 1.06636 -3.06226 -1.02488 3.12090 -1.00772 1.02966 1.08738 -3.13844 -1.01783 -1.03325 1.02411 -3.13846 -3.09646 -1.03910 1.08151 -3.13922 0.00038 -0.00723 3.13236 -3.14022 0.01506 0.01089 -3.11702 -0.00060 -3.14096 -3.14020 0.00262 -0.00655 -3.13699 3.12115 -0.00929 -3.13855 0.00513 0.00184 -3.13767 -3.14109 -0.00158 -0.01043 3.12908 0.00005 0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00040 0.00017 0.00018 -0.00037 -0.00021 -0.00011 -0.00005 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00004 -0.00003 -0.00002 -0.00005 -0.00005 -0.00002 0.00002 -0.00001 -0.00003 -0.00002 -0.00007 -0.00002 -0.00010 0.00022 0.00061 0.00043 0.00006 -0.00014 -0.00016 0.00022 0.00000 -0.00002 -0.00007 0.00003 0.00003 0.00006 0.00002 -0.00007 0.00009 -0.00006 0.00010 -0.00010 0.00001 -0.00005 0.00006 -0.00004 -0.00012 0.00006 -0.00003 0.00006 -0.00008 0.00003 0.00005 -0.00003 -0.00004 0.00007 -0.00002 0.00014 -0.00012 -0.00003 0.00004 -0.00001 -0.00005 0.00001 0.00003 -0.00005 -0.00002 0.00007 -0.00021 0.00001 -0.00015 0.00004 -0.00005 -0.00005 0.00020 0.00019 0.00004 -0.00174 -0.00174 -0.00189 -0.00011 0.00000 0.00003 0.00194 0.00204 0.00207 -0.00063 -0.00072 -0.00052 -0.00061 -0.00036 -0.00045 0.00009 0.00001 -0.00010 0.00014 0.00006 -0.00005 0.00009 0.00001 -0.00010 0.00003 0.00006 0.00017 0.00000 0.00004 0.00014 0.00004 0.00007 0.00018 0.00007 0.00003 0.00016 0.00012 -0.00002 0.00015 -0.00011 0.00006 -0.00012 -0.00005 -0.00009 -0.00002 0.00002 0.00006 -0.00014 -0.00010 0.00006 0.00003 -0.00001 -0.00004 -0.00001 0.00002 -0.00006 -0.00003 0.00020 0.00000 -0.00007 -0.00007 0.00006 0.00001 0.00007 -0.00001 -0.00002 -0.00007 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00005 0.00001 0.00002 -0.00003 -0.00013 0.00009 -0.00005 0.00008 0.00008 0.00003 -0.00007 0.00002 0.00001 -0.00008 -0.00001 -0.00006 0.00000 0.00006 0.00001 -0.00001 -0.00007 0.00002 -0.00003 0.00003 0.00006 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00007 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00002 0.00012 0.00014 -0.00002 -0.00003 -0.00001 0.00008 0.00004 -0.00010 -0.00001 -0.00005 -0.00019 -0.00010 -0.00013 -0.00008 0.00001 -0.00003 0.00002 -0.00071 -0.00047 -0.00064 -0.00041 -0.00058 -0.00034 -0.00004 -0.00007 -0.00004 0.00007 0.00003 0.00006 -0.00005 -0.00009 -0.00006 0.00010 0.00010 0.00013 -0.00001 -0.00001 0.00003 0.00007 0.00007 0.00011 0.00014 0.00012 -0.00010 -0.00011 -0.00016 -0.00012 0.00008 0.00011 0.00013 0.00006 0.00014 0.00007 -0.00009 -0.00008 -0.00012 -0.00011 0.00016 -0.00014 0.00022 -0.00007 -0.00018 0.00012 -0.00019 0.00011 0.00060 0.00017 0.00011 -0.00044 -0.00015 -0.00010 0.00002 -0.00004 0.00000 -0.00010 0.00000 0.00000 -0.00005 -0.00002 -0.00003 -0.00003 -0.00003 -0.00007 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 -0.00002 -0.00007 -0.00002 -0.00011 0.00022 0.00066 0.00044 0.00008 -0.00017 -0.00029 0.00031 -0.00005 0.00006 0.00001 0.00006 -0.00003 0.00008 0.00003 -0.00015 0.00009 -0.00012 0.00010 -0.00003 0.00002 -0.00006 0.00000 -0.00002 -0.00015 0.00009 0.00003 0.00004 -0.00006 0.00003 0.00003 -0.00002 -0.00003 0.00004 -0.00001 0.00020 -0.00019 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00019 0.00013 -0.00001 0.00001 -0.00008 -0.00006 0.00028 0.00024 -0.00006 -0.00175 -0.00179 -0.00208 -0.00020 -0.00013 -0.00005 0.00194 0.00201 0.00209 -0.00134 -0.00119 -0.00116 -0.00101 -0.00093 -0.00079 0.00006 -0.00006 -0.00014 0.00020 0.00009 0.00001 0.00004 -0.00008 -0.00016 0.00013 0.00016 0.00030 -0.00001 0.00003 0.00016 0.00011 0.00015 0.00028 0.00020 0.00016 0.00006 0.00001 -0.00018 0.00002 -0.00003 0.00017 0.00001 0.00001 0.00006 0.00006 -0.00006 -0.00001 -0.00026 -0.00021 0.00022 -0.00011 0.00022 -0.00011 -0.00019 0.00014 -0.00024 0.00009 3.68942 3.58980 2.66619 2.74007 2.77998 1.93340 2.85630 2.10466 2.92332 2.90795 2.08839 2.09623 2.11617 2.08761 2.08383 2.09111 2.67692 2.68366 2.66954 2.07089 2.66632 2.06810 2.65516 2.06663 2.65729 2.06717 1.64835 2.04391 2.00175 2.03364 1.91375 1.88662 1.78995 1.95788 1.97073 1.93574 1.95752 1.90654 1.89470 1.91293 1.90343 1.88736 1.94652 1.95181 1.89067 1.88946 1.90965 1.87412 1.95237 1.83684 1.88296 1.95474 1.93850 1.89395 2.10819 2.09235 2.08261 2.10941 2.08840 2.08537 2.10638 2.07492 2.10180 2.05991 2.12698 2.09630 2.06239 2.12679 2.09395 2.06859 2.06897 2.14562 0.94220 3.08150 -1.15576 -0.94773 -3.07437 1.18933 -1.14569 3.04112 0.83832 2.66008 0.56371 -1.63909 1.13898 -0.97963 -3.04160 -2.67891 1.48567 -0.57630 1.83355 -1.29823 -2.33756 0.81385 -0.11591 3.03549 -1.05787 1.09658 3.13388 1.06656 -3.06218 -1.02488 3.12093 -1.00781 1.02950 1.08751 -3.13828 -1.01753 -1.03326 1.02414 -3.13829 -3.09636 -1.03896 1.08180 -3.13901 0.00054 -0.00718 3.13237 -3.14040 0.01508 0.01086 -3.11685 -0.00058 -3.14095 -3.14014 0.00268 -0.00661 -3.13700 3.12089 -0.00950 -3.13833 0.00502 0.00206 -3.13778 -3.14128 -0.00145 -0.01068 3.12916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.003503 0.000828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.615593e-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 R25 R26 1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 4 7 13 4 6 21 8 14 6 7 15 16 17 18 19 20 9 10 11 22 12 23 13 24 13 25 1.952 1.8996 1.4108 1.4502 1.4712 1.0232 1.5115 1.1138 1.547 1.5389 1.1051 1.1093 1.1199 1.1047 1.1027 1.1066 1.4166 1.4202 1.4127 1.0959 1.4109 1.0944 1.4051 1.0936 1.4062 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 A46 4 4 4 6 1 1 1 3 3 8 6 6 6 7 7 15 3 3 3 5 5 17 1 1 1 5 5 19 4 4 9 8 8 11 8 8 12 9 9 13 10 10 13 2 2 11 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 6 21 21 3 8 14 8 14 14 7 15 16 15 16 16 5 17 18 17 18 18 5 19 20 19 20 20 9 10 10 11 22 22 12 23 23 13 24 24 13 25 25 11 12 12 94.4498 117.095 114.6541 116.4937 109.645 108.1052 102.5731 112.1607 112.9174 110.9066 112.157 109.2332 108.5604 109.5985 109.0567 108.1463 111.5225 111.8374 108.3216 108.2597 109.4135 107.3829 111.8627 105.2439 107.894 111.993 111.0663 108.5127 120.7939 119.8809 119.3229 120.8616 119.658 119.4802 120.6873 118.8729 120.4351 118.0243 121.8657 120.11 118.168 121.8569 119.9721 118.5242 118.5427 122.933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 7 7 7 4 4 4 6 6 6 21 21 21 4 4 4 21 21 21 1 1 3 3 14 14 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 4 4 10 10 4 4 9 9 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 7 7 7 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 8 14 5 19 20 1 8 14 1 8 14 5 17 18 5 17 18 9 10 9 10 9 10 3 17 18 3 17 18 3 17 18 1 19 20 1 19 20 1 19 20 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 2 12 2 12 2 11 2 53.9953 176.5493 -66.2196 -54.3019 -176.1437 68.1466 -65.6591 174.2297 48.0357 152.5116 32.4004 -93.7936 65.2701 -56.1212 -174.2682 -153.6015 85.0072 -33.1397 105.1315 -74.3148 -133.8656 46.6881 -6.5878 173.9659 -60.6146 62.8329 179.5663 61.0977 -175.4548 -58.7214 178.8142 -57.7383 58.9951 62.3022 -179.8196 -58.3173 -59.2008 58.6774 -179.8204 -177.4144 -59.5362 61.9661 -179.8638 0.0218 -0.4145 179.4712 -179.9214 0.8626 0.6242 -178.5918 -0.0341 -179.964 -179.92 0.1502 -0.3751 -179.7362 178.8287 -0.5324 -179.8255 0.2938 0.1056 -179.7751 -179.9714 -0.0907 -0.5978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 185.17710319999992 AuxInfo=1/0/N:5,9,10,11,12,6,7,8,13,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25SFNCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;s3s5;s1s5;s4;s8;s8;s9;s10;s2s11s12;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.493315 0.000000 2.759391 6.330123 0.000000 1.834948 5.646587 1.470566 0.000000 2.759465 8.458770 2.490535 2.994089 0.000000 3.180390 7.764615 1.463494 2.438830 1.528291 0.000000 1.813866 8.154235 3.042942 2.759542 1.523101 2.547983 0.000000 2.745774 4.125769 2.469724 1.520818 4.421163 3.783004 4.146824 0.000000 3.472563 3.638316 3.709209 2.522867 5.490172 4.886182 4.941721 1.393037 0.000000 3.580562 3.638343 2.832473 2.522484 4.959644 4.285803 4.970618 1.393092 2.415972 0.000000 4.678666 2.368170 4.834278 3.806443 6.771275 6.127528 6.261994 2.412843 1.394937 2.789660 0.000000 4.759442 2.368298 4.199411 3.806207 6.348753 5.660382 6.284860 2.412918 2.789759 1.394913 2.415865 0.000000 5.214168 1.339553 5.030780 4.307034 7.136729 6.452070 6.837595 2.786216 2.416130 2.415978 1.394902 1.394761 0.000000 2.405963 6.064542 2.092980 1.097992 3.316552 2.639498 2.944556 2.124203 2.619744 3.342215 3.987376 4.495137 4.750897 0.000000 2.993043 8.462119 2.762355 3.406470 1.098031 2.162907 2.160718 4.635773 5.831590 4.897442 7.005494 6.249421 7.183408 4.004916 0.000000 3.723197 9.522177 3.417349 3.985295 1.096902 2.147502 2.142977 5.454507 6.471394 6.022456 7.784718 7.415738 8.195076 4.126520 1.755677 0.000000 3.589031 8.061727 2.112560 2.704863 2.169869 1.096967 2.823696 4.071564 4.943220 4.812498 6.239505 6.136427 6.748445 2.435011 3.074156 2.479422 0.000000 4.168828 8.320761 2.083299 3.369818 2.143425 1.096012 3.475132 4.546768 5.727478 4.799173 6.881108 6.130066 7.052399 3.621802 2.461952 2.440402 1.758661 0.000000 2.397453 8.882987 4.025780 3.740002 2.158551 3.488764 1.094510 5.019480 5.772826 5.769338 7.043443 7.040639 7.598262 3.982856 2.468705 2.476254 3.818457 4.287808 0.000000 2.401551 8.457202 3.452417 3.013891 2.167195 2.828404 1.095096 4.429971 5.004749 5.460166 6.381267 6.744373 7.137277 2.781927 3.072492 2.475401 2.663002 3.803322 1.765818 0.000000 3.656097 6.119592 1.020872 2.044669 3.357479 2.026788 3.977294 2.620955 3.754370 2.843512 4.749899 4.068374 4.877454 2.395962 3.663237 4.157342 2.380840 2.324092 4.997508 4.234256 0.000000 3.497027 4.511531 4.069567 2.735825 5.527138 5.004253 4.784239 2.162164 1.086687 3.405710 2.146764 3.876380 3.395853 2.438179 6.034510 6.415914 4.860961 5.942451 5.599456 4.628455 4.176388 0.000000 3.697434 4.498204 2.542956 2.756807 4.565518 3.927368 4.854769 2.174740 3.413175 1.086161 3.875225 2.132614 3.386261 3.715562 4.320428 5.603143 4.649398 4.254123 5.606735 5.490866 2.621965 4.322989 0.000000 5.443470 2.616323 5.792609 4.675726 7.637693 7.015902 7.005074 3.397332 2.154192 3.875550 1.085890 3.399761 2.153743 4.685144 7.940748 8.618903 7.020102 7.811921 7.757401 7.012761 5.692622 2.469333 4.961062 0.000000 5.565615 2.616291 4.833653 4.675694 6.962525 6.280244 7.040908 3.397687 3.875798 2.154529 3.399781 1.086045 2.153517 5.442222 6.725282 8.019625 6.857821 6.607916 7.751941 7.592880 4.662065 4.962411 2.448585 4.296235 0.000000 1.9956242 0.3390373 0.3162488 -9.92365 -9.91775 -9.91716 -9.91279 -9.91129 -9.90922 -9.90726 -9.89966 -7.67048 -5.69367 -5.68883 -5.67892 -1.13570 -0.85630 -0.79637 -0.73974 -0.72135 -0.69295 -0.67119 -0.59947 -0.58554 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74103 1.22737 0.97739 1.00856 1.07146 0.85547 1.79061 1.80485 1.80137 0.21218 0.20987 0.21075 0.59991 0.78296 0.73502 0.33334 0.74629 0.62400 1.13092 0.86137 1.02406 0.90560 1.12513 1.42014 1.40072 0.31926 0.49116 0.49199 1.15938 0.83089 0.83720 0.76965 0.92091 0.95572 1.16902 0.08820 0.12828 0.37514 1.17430 0.81401 0.70611 0.86652 0.88727 0.82219 0.90556 0.09365 0.12879 0.24980 1.17425 0.81426 0.72611 0.57307 0.90412 0.86361 0.91244 0.17274 0.05100 0.14467 1.17428 0.81422 0.73351 0.60342 0.80021 0.94314 0.91030 0.05314 0.20920 0.17107 1.17424 0.81422 0.71647 0.76372 0.83472 0.90773 0.94641 0.13963 0.15210 0.27996 1.17433 0.81391 0.75245 0.38360 0.89134 0.88968 0.83346 -0.19958 -0.07923 0.04751 1.17435 0.81402 0.75314 0.53314 0.92314 0.89140 0.82044 0.06198 0.18388 0.22648 1.17435 0.81399 0.75307 0.54030 0.93014 0.89503 0.80810 0.05319 0.19616 0.19391 1.17431 0.81411 0.74964 0.52691 0.93632 0.88537 0.82857 0.09618 0.16117 0.20955 1.17431 0.81410 0.74962 0.52996 0.92934 0.88819 0.83164 0.05681 0.17721 0.22650 1.17442 0.81400 0.78247 0.26663 0.70822 0.94139 0.88069 0.01728 0.00413 0.10123 0.51872 0.21624 0.51228 0.24872 0.51667 0.28023 0.52094 0.29578 0.52047 0.24805 0.51327 0.21553 0.51411 0.23454 0.51175 0.22453 0.51866 0.22897 0.51440 0.19295 0.51502 0.23100 0.51514 0.23074 -3.0570 -0.7368 2.3684 3.9367 -81.5025 -81.2377 -83.2901 1.2301 -1.7140 2.6169 0.5076 0.7724 -1.2800 1.2301 -1.7140 2.6169 -16.1756 -34.6116 15.6037 32.4829 -0.6420 6.8533 25.0510 -10.3596 9.7474 11.5743 -3588.9684 -576.7434 -312.8028 47.3993 15.8147 56.4842 26.9090 -34.1545 20.4052 -639.3263 -623.2755 -132.0231 11.9127 -14.1502 12.3270 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.17710319999992 AuxInfo=1/0/N:5,9,10,11,12,6,7,8,13,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25SFNCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;s3s5;s1s5;s4;s8;s8;s9;s10;s2s11s12;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.591416 0.000000 2.795899 6.407178 0.000000 1.952043 5.721867 1.450219 0.000000 2.855433 8.573018 2.495459 3.077203 0.000000 3.289314 7.865401 1.471183 2.492193 1.546955 0.000000 1.899550 8.289781 3.017177 2.827391 1.538872 2.560632 0.000000 2.815817 4.210423 2.457915 1.511476 4.476862 3.815952 4.205063 0.000000 3.766482 3.701972 3.646763 2.546281 5.621738 4.891077 5.157157 1.416577 0.000000 3.421635 3.702527 2.949939 2.537767 4.964767 4.393819 4.908797 1.420169 2.448272 0.000000 4.920440 2.420301 4.813756 3.847425 6.904615 6.157993 6.467549 2.460770 1.412673 2.836861 0.000000 4.658963 2.421518 4.301915 3.839395 6.374251 5.764371 6.268377 2.460252 2.834096 1.410926 2.469814 0.000000 5.252393 1.410826 5.037395 4.311047 7.185750 6.486126 6.903840 2.799600 2.415584 2.416885 1.405066 1.406212 0.000000 2.448974 6.212469 2.145116 1.113760 3.381723 2.737485 2.931272 2.174044 2.643201 3.463048 4.052873 4.632012 4.826689 0.000000 3.026642 8.511198 2.754542 3.458719 1.105126 2.177314 2.174930 4.649299 5.937687 4.820430 7.104102 6.190288 7.173497 4.045813 0.000000 3.834598 9.651085 3.436445 4.077630 1.109277 2.171632 2.171020 5.522573 6.605893 6.054723 7.924124 7.464597 8.258525 4.204095 1.793152 0.000000 3.722159 8.235949 2.155022 2.782955 2.175485 1.119856 2.814196 4.153144 4.968761 5.004305 6.305784 6.330994 6.851169 2.560728 3.090014 2.471748 0.000000 4.271355 8.369779 2.099190 3.406818 2.179346 1.104727 3.508476 4.550200 5.663956 4.913475 6.839905 6.223561 7.041081 3.728309 2.497117 2.490580 1.792681 0.000000 2.434300 9.014995 4.025464 3.811991 2.203441 3.529247 1.102733 5.080897 6.025338 5.668793 7.281826 6.986447 7.663460 3.951548 2.533124 2.532279 3.819590 4.360201 0.000000 2.474778 8.557827 3.377597 3.014573 2.194732 2.813470 1.106581 4.434208 5.143620 5.391688 6.520406 6.718228 7.164493 2.690876 3.102265 2.536229 2.609992 3.819616 1.793165 0.000000 3.700692 6.071027 1.023168 2.094738 3.390580 2.134069 4.036131 2.571907 3.652793 2.863421 4.649945 4.049549 4.773075 2.717122 3.558807 4.239968 2.692316 2.346321 5.044168 4.337861 0.000000 3.944494 4.588362 3.947795 2.754473 5.691796 4.961911 5.095498 2.178068 1.095885 3.441491 2.172635 3.929976 3.411500 2.385309 6.192900 6.576220 4.799506 5.814473 5.978044 4.849160 4.058208 0.000000 3.318389 4.596463 2.714459 2.724548 4.462139 4.041517 4.619850 2.171540 3.434027 1.094404 3.931021 2.180097 3.417378 3.803113 4.110417 5.540416 4.853167 4.433476 5.302595 5.286786 2.706157 4.337334 0.000000 5.786132 2.643752 5.761860 4.740239 7.815833 7.044104 7.294407 3.461296 2.196108 3.930206 1.093625 3.451044 2.170702 4.757050 8.090495 8.801057 7.071825 7.748035 8.101364 7.231119 5.587331 2.529466 5.024416 0.000000 5.391947 2.642992 5.004318 4.730634 6.982300 6.436384 6.983118 3.461954 3.927667 2.194674 3.450123 1.093911 2.170494 5.610900 6.644616 8.067370 7.115049 6.779198 7.630844 7.543323 4.700470 5.023523 2.542731 4.336448 0.000000 1.9110624 0.3246483 0.3136839 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5210 LenP2D= 17433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.22D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -939.911883242890 -939.962466073486 -0.050582830596 -940.103002161573 -0.140536088087 -940.110459344851 -0.007457183278 -940.123513781703 -0.013054436852 -940.124572946339 -0.001059164636 -940.124593552898 -0.000020606559 -940.124599405541 -0.000005852643 -940.124647820664 -0.000048415123 -940.124647714579 0.000000106085 -940.124647933904 -0.000000219325 -940.124648014731 -0.000000080827 -940.124648021850 -0.000000007119 -940.124648021974 -0.000000000123 -940.124648021951 0.000000000023 -940.124648021961 -0.000000000010 -940.124648022 16 9.371905815493e+02 -3.964886686558e+03 1.211155174358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431098. IVT= 99600 IEndB= 99600 NGot= 2818572288 MDV= 2731306483 LenX= 2731306483 LenY= 2731279798 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20272510e+00 -2.89892305e-01 9.31805414e-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 16 9 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.019570022 0.017268232 -0.028376349 0.050346280 -0.002733417 -0.005831293 0.001961106 -0.000447292 -0.009541803 0.014951449 -0.015380962 0.016433814 -0.005574328 -0.002634637 -0.000478279 -0.006741588 -0.007175784 -0.005282289 -0.019067803 -0.002305802 0.007268345 -0.028502092 -0.000642166 0.000183806 0.003547265 0.005496836 0.004165503 0.004874462 -0.008997470 -0.008626086 0.010263864 0.011215872 0.006192873 0.008718810 -0.009769011 -0.006650836 -0.044392841 0.002127904 0.004929888 -0.003833797 0.011662387 0.008769964 0.003556381 -0.002223136 -0.004153826 -0.007290061 -0.000763380 0.003308422 -0.006407401 0.008731647 0.011906583 -0.001901328 -0.006113534 0.000107611 0.000434395 0.004208638 -0.005088607 -0.002436793 0.002931541 0.007091359 0.009484820 -0.007331735 0.001726878 -0.003351040 0.004101870 0.002622319 -0.007404751 -0.000764957 0.000453903 0.005176040 0.003712479 0.002005389 0.004018930 -0.004174123 -0.003137288 0.050346280 0.011587707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -940.140371171092 -940.140381501073 -0.000010329981 -940.140381265512 0.000000235561 -940.140381677332 -0.000000411820 -940.140381695510 -0.000000018178 -940.140381700477 -0.000000004967 -940.140381700569 -0.000000000092 -940.140381700602 -0.000000000033 -940.140381700576 0.000000000026 -940.140381701 9 9.363097606283e+02 -3.936195652898e+03 1.197440112956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431098. IVT= 99600 IEndB= 99600 NGot= 2818572288 MDV= 2731306483 LenX= 2731306483 LenY= 2731279798 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= 13203 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 V V -88.060620 -24.272635 -13.995154 -9.992642 -9.964351 -9.932547 -9.926716 -9.922948 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22730 0.97834 1.00831 1.07255 0.88056 1.78941 1.80791 1.79694 0.21285 0.20993 0.21206 0.57694 0.81480 0.66895 0.37952 0.86531 0.58709 1.13099 0.86133 1.02562 0.91682 1.10163 1.40978 1.40485 0.35006 0.50307 0.50242 1.15921 0.83121 0.82004 0.71876 0.92268 0.95548 1.20758 0.10944 0.12236 0.44016 1.17441 0.81406 0.70955 0.84872 0.87583 0.83398 0.85442 0.07907 0.14757 0.22968 1.17430 0.81427 0.72706 0.58148 0.89414 0.86558 0.89668 0.15346 0.07731 0.12295 1.17435 0.81428 0.73280 0.61385 0.78245 0.94140 0.89922 0.05043 0.21173 0.15532 1.17436 0.81423 0.71600 0.77132 0.80347 0.89595 0.92989 0.17112 0.15666 0.25637 1.17437 0.81398 0.75181 0.40701 0.89240 0.85541 0.84700 -0.18425 -0.03553 -0.00372 1.17440 0.81405 0.75320 0.55842 0.91314 0.85274 0.84184 0.08263 0.19959 0.22213 1.17440 0.81401 0.75339 0.55053 0.92504 0.84859 0.83389 0.06823 0.18332 0.17128 1.17434 0.81414 0.74996 0.54104 0.93062 0.85613 0.84511 0.10365 0.16798 0.17844 1.17435 0.81413 0.74995 0.54572 0.91811 0.86040 0.85276 0.05152 0.19468 0.20264 1.17455 0.81398 0.78265 0.32870 0.67886 0.90590 0.89383 0.00813 0.04041 0.05587 0.51204 0.21938 0.50966 0.25916 0.51138 0.29167 0.51158 0.30601 0.51624 0.26341 0.51079 0.22781 0.50956 0.24967 0.49885 0.21326 0.51486 0.24406 0.51119 0.20565 0.50966 0.23448 0.50952 0.23524 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 S F N C C C C C C C C C C H H H H H H H H H H H H 0.170160 -0.206553 -0.286916 -0.567296 -0.307238 -0.375812 -0.689365 0.481530 -0.412137 -0.322677 -0.361414 -0.364254 0.317114 0.268573 0.231184 0.196952 0.182406 0.220348 0.261395 0.240762 0.287889 0.241081 0.283163 0.255859 0.255247 0.00000 -1.19330079e+00 -4.48146970e-01 9.66678767e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0331 -1.1391 2.4571 4.0662 -84.4723 -81.7303 -82.8579 2.5430 -1.5663 4.1692 -1.4521 1.2899 0.1623 2.5430 -1.5663 4.1692 -24.0804 -34.1100 21.0556 29.6705 0.2417 12.9042 29.2679 -8.8390 13.3596 11.6077 -3742.0204 -507.2369 -420.1655 61.1476 1.2074 55.3473 31.8513 -51.0508 34.0892 -652.1768 -646.1990 -133.7572 20.3988 -23.7656 10.9996 0 -940.1403817 4.006E-9 2.204E-5 -1.079626,0.9589876,0.1206385,1.8906266,-1.1645033,3.0996898 C01 [X(C10H12F1N1S1)] -1.1933008 -0.448147 0.9666788 @ -0.000004194 0.000027427 -0.000042669 0.000000657 0.000005570 0.000002431 0.000038099 0.000050112 0.000010029 -0.000007063 -0.000086028 0.000048670 0.000037156 0.000031279 0.000013717 -0.000014792 0.000001807 0.000002912 -0.000050390 -0.000038433 0.000009486 0.000051568 0.000017218 -0.000010104 -0.000016622 0.000005812 -0.000006770 -0.000051251 0.000011797 0.000032121 0.000001113 -0.000002641 -0.000015215 0.000025826 0.000001435 0.000004187 -0.000018601 0.000021591 -0.000023008 -0.000007767 -0.000000868 -0.000014182 -0.000013200 -0.000017460 0.000009532 0.000001198 -0.000021152 -0.000000419 0.000011019 -0.000006033 -0.000005309 0.000003485 0.000007528 0.000013476 0.000001040 -0.000014501 0.000004303 0.000008628 -0.000006453 -0.000012843 -0.000008402 -0.000000867 0.000006000 0.000000666 0.000004600 -0.000016235 0.000021274 -0.000006251 -0.000001287 -0.000005235 0.000011006 -0.000014953 -0.000004211 0.000003506 0.000006128 185.17710319999992 AuxInfo=1/0/N:5,9,10,11,12,6,7,8,13,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25SFNCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;s3s5;s1s5;s4;s8;s8;s9;s10;s2s11s12;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000157291 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12FNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 185.17710319999992 0 1 AuxInfo=1/0/N:5,9,10,11,12,6,7,8,13,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25SFNCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;s3s5;s1s5;s4;s8;s8;s9;s10;s2s11s12;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17866.inp" -scrdir="/scratch/" chk=000157291-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 000157291 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 32 19 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 14.0030740 12.0000000 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 0 1 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000042 0.021513 0.007045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.924306e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 862.3053995433 162 372 162 52 52 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 25 25 25 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 0 185.17710319999992 AuxInfo=1/0/N:5,9,10,11,12,6,7,8,13,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25SFNCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;s3s5;s1s5;s4;s8;s8;s9;s10;s2s11s12;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.591416 0.000000 2.795899 6.407178 0.000000 1.952042 5.721867 1.450220 0.000000 2.855433 8.573017 2.495459 3.077202 0.000000 3.289315 7.865400 1.471182 2.492193 1.546955 0.000000 1.899551 8.289781 3.017176 2.827390 1.538872 2.560632 0.000000 2.815816 4.210423 2.457914 1.511476 4.476861 3.815951 4.205063 0.000000 3.766482 3.701972 3.646763 2.546282 5.621738 4.891077 5.157157 1.416578 0.000000 3.421636 3.702526 2.949940 2.537768 4.964767 4.393819 4.908797 1.420170 2.448272 0.000000 4.920440 2.420300 4.813757 3.847425 6.904615 6.157993 6.467550 2.460771 1.412673 2.836861 0.000000 4.658963 2.421518 4.301916 3.839395 6.374250 5.764371 6.268377 2.460252 2.834097 1.410926 2.469813 0.000000 5.252392 1.410825 5.037395 4.311047 7.185749 6.486126 6.903840 2.799600 2.415585 2.416884 1.405065 1.406212 0.000000 2.448975 6.212468 2.145116 1.113760 3.381723 2.737484 2.931272 2.174044 2.643201 3.463048 4.052873 4.632012 4.826689 0.000000 3.026642 8.511198 2.754541 3.458718 1.105126 2.177314 2.174929 4.649298 5.937687 4.820430 7.104102 6.190289 7.173497 4.045813 0.000000 3.834598 9.651084 3.436444 4.077629 1.109277 2.171632 2.171019 5.522572 6.605893 6.054723 7.924123 7.464597 8.258524 4.204095 1.793152 0.000000 3.722160 8.235949 2.155022 2.782955 2.175485 1.119856 2.814196 4.153144 4.968762 5.004306 6.305785 6.330994 6.851169 2.560728 3.090014 2.471748 0.000000 4.271356 8.369779 2.099190 3.406819 2.179346 1.104728 3.508476 4.550200 5.663957 4.913476 6.839906 6.223562 7.041081 3.728310 2.497117 2.490580 1.792681 0.000000 2.434300 9.014994 4.025463 3.811991 2.203441 3.529247 1.102733 5.080897 6.025338 5.668793 7.281826 6.986447 7.663460 3.951548 2.533124 2.532278 3.819590 4.360201 0.000000 2.474778 8.557826 3.377596 3.014572 2.194732 2.813470 1.106581 4.434208 5.143620 5.391689 6.520406 6.718228 7.164493 2.690876 3.102265 2.536228 2.609992 3.819616 1.793166 0.000000 3.700692 6.071027 1.023168 2.094738 3.390580 2.134068 4.036131 2.571907 3.652794 2.863422 4.649945 4.049549 4.773075 2.717122 3.558807 4.239968 2.692316 2.346321 5.044168 4.337860 0.000000 3.944494 4.588362 3.947795 2.754473 5.691796 4.961911 5.095498 2.178069 1.095885 3.441491 2.172636 3.929976 3.411500 2.385309 6.192900 6.576219 4.799506 5.814473 5.978044 4.849159 4.058208 0.000000 3.318389 4.596463 2.714460 2.724549 4.462139 4.041517 4.619850 2.171540 3.434028 1.094404 3.931020 2.180097 3.417377 3.803113 4.110417 5.540416 4.853168 4.433477 5.302594 5.286786 2.706157 4.337333 0.000000 5.786132 2.643751 5.761860 4.740239 7.815833 7.044104 7.294407 3.461296 2.196108 3.930206 1.093625 3.451044 2.170702 4.757050 8.090495 8.801056 7.071825 7.748035 8.101364 7.231119 5.587331 2.529467 5.024416 0.000000 5.391948 2.642991 5.004318 4.730635 6.982300 6.436384 6.983119 3.461954 3.927668 2.194674 3.450122 1.093911 2.170494 5.610900 6.644616 8.067370 7.115049 6.779199 7.630843 7.543323 4.700470 5.023523 2.542731 4.336447 0.000000 C10H12FNS 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 0 185.17710319999992 AuxInfo=1/0/N:5,9,10,11,12,6,7,8,13,4,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25SFNCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;s3s5;s1s5;s4;s8;s8;s9;s10;s2s11s12;s4;s5;s5;s6;s6;s7;s7;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9110623 0.3246483 0.3136839 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= 5671 NPrTT= 28274 LenC2= 5210 LenP2D= 17433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.22D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -939.944602879630 -939.974921193956 -0.030318314326 -940.114032864587 -0.139111670631 -940.128560716631 -0.014527852044 -940.138845240646 -0.010284524015 -940.140316726765 -0.001471486119 -940.140373047419 -0.000056320654 -940.140382939204 -0.000009891785 -940.140406469782 -0.000023530578 -940.140406681731 -0.000000211949 -940.140406710829 -0.000000029098 -940.140406778427 -0.000000067598 -940.140406786804 -0.000000008378 -940.140406787030 -0.000000000226 -940.140406787041 -0.000000000011 -940.140406787047 -0.000000000006 -940.140406787 16 9.363095550474e+02 -3.936195280843e+03 1.197439919465e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431366. IVT= 99868 IEndB= 99868 NGot= 2818572288 MDV= 2731306215 LenX= 2731306215 LenY= 2731279530 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338980. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.33D-15 1.28D-09 XBig12= 3.03D+02 9.65D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.33D-15 1.28D-09 XBig12= 7.17D+01 2.24D+00. 75 vectors produced by pass 2 Test12= 7.33D-15 1.28D-09 XBig12= 5.27D-01 8.46D-02. 75 vectors produced by pass 3 Test12= 7.33D-15 1.28D-09 XBig12= 2.47D-04 1.65D-03. 50 vectors produced by pass 4 Test12= 7.33D-15 1.28D-09 XBig12= 2.97D-08 1.71D-05. 6 vectors produced by pass 5 Test12= 7.33D-15 1.28D-09 XBig12= 2.99D-12 1.60D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.28D-09 XBig12= 7.83D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.162 -0.359 98.334 0.058 -7.819 106.880 312.374 -2.891 176.094 3.308 -23.219 213.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT770.700S 2017-08-31T03:53:14.000+02:00 -88.06063 -24.27264 -13.99516 -9.99264 -9.96436 -9.93255 -9.92672 -9.92295 -9.92166 -9.92125 -9.92073 -9.91867 -9.90219 -7.66138 -5.68430 -5.68088 -5.67020 -1.10043 -0.84702 -0.79317 -0.72156 -0.71369 -0.69400 -0.66388 -0.59165 -0.58050 -0.57071 -0.53861 -0.50537 -0.48835 -0.46561 -0.44618 -0.42586 -0.41006 -0.39927 -0.39786 -0.39146 -0.38920 -0.37796 -0.37162 -0.35364 -0.33795 -0.32327 -0.31869 -0.30700 -0.30371 -0.29329 -0.26864 -0.24204 -0.22321 -0.18335 -0.17631 -0.05329 -0.05112 0.00350 0.03597 0.04823 0.06586 0.08953 0.09493 0.10012 0.10931 0.11774 0.13017 0.13327 0.14568 0.15091 0.15349 0.15922 0.17441 0.18127 0.18730 0.19786 0.20521 0.21211 0.23073 0.24691 0.26638 0.26913 0.28299 0.28641 0.29459 0.30130 0.30884 0.31985 0.32379 0.33035 0.33920 0.35485 0.35906 0.36448 0.37070 0.37500 0.38179 0.38969 0.40508 0.40972 0.41973 0.42658 0.43476 0.45753 0.46829 0.48936 0.50263 0.51362 0.51524 0.53735 0.60295 0.60816 0.62425 0.63666 0.65322 0.67708 0.70822 0.71482 0.77038 0.78176 0.83228 0.86189 0.89214 0.89438 0.89771 0.90271 0.93701 0.95200 0.96039 0.96380 0.98615 1.02721 1.04627 1.06046 1.08319 1.09615 1.10854 1.12364 1.15038 1.15490 1.18279 1.19872 1.31364 1.33120 1.37322 1.44598 1.44964 1.92783 5.17539 5.18151 5.27025 7.41419 22.29091 22.47375 22.50631 22.55718 22.58555 22.59510 22.64427 22.65923 22.68522 22.76286 31.49449 52.99043 191.65027 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 S F N C C C C C C C C C C H H H H H H H H H H H H 0.170226 -0.206559 -0.286915 -0.567425 -0.307341 -0.375751 -0.689369 0.481566 -0.412201 -0.322638 -0.361325 -0.364317 0.317119 0.268579 0.231220 0.196965 0.182399 0.220350 0.261399 0.240771 0.287896 0.241116 0.283136 0.255832 0.255266 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S F N C C C C C C C C C C 0.170226 -0.206559 0.000980 -0.298846 0.120844 0.026998 -0.187199 0.481566 -0.171085 -0.039502 -0.105493 -0.109051 0.317119 0.00000 1.16327670e+00 7.84213355e-01 7.68807531e-01 1.87162215e+02 -3.58892213e-01 9.83343476e+01 5.77740143e-02 -7.81865937e+00 1.06879909e+02 -7.9546 0.0005 0.0013 0.0028 4.8380 16.6008 41.9313 64.8702 70.5658 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 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 40.6215 64.8312 70.5469 161.5095 179.0454 216.4019 236.8580 254.5959 332.1922 370.7924 380.6367 382.5281 414.2145 423.7089 500.0494 535.2976 555.0347 615.5132 621.6806 687.2697 733.7729 756.2824 819.6627 826.3637 838.1037 845.8172 854.6101 938.3736 946.5229 965.2711 993.0018 1005.6012 1035.6785 1080.5554 1100.9914 1151.6064 1153.2103 1164.9707 1188.6349 1198.0546 1203.2696 1234.4397 1260.3365 1282.3392 1289.3780 1327.9994 1344.6033 1355.3206 1390.8319 1406.2274 1435.0352 1440.2947 1444.7427 1467.3144 1493.9903 1601.5249 1611.8900 2858.5055 2903.6472 2979.4072 3000.0078 3046.2550 3059.6600 3087.0577 3137.8983 3155.1945 3175.6303 3178.5625 3515.5428 4.2102 5.7147 4.9242 3.0715 7.2258 3.8365 3.1125 2.0396 2.2050 3.4260 3.6248 4.4471 2.9273 4.8074 3.3862 2.8020 2.9400 5.5395 6.8943 4.6391 3.8376 4.6688 1.2882 2.4600 2.4779 1.5713 1.9929 2.1702 1.3786 1.3588 2.6674 2.7391 1.5806 1.6934 1.3340 2.1770 1.4562 1.3979 1.6281 1.5038 1.7802 1.8010 1.2454 1.2209 1.2752 1.6827 1.3679 1.3145 5.6931 2.6355 1.3212 1.0895 1.1476 1.0962 2.8057 7.6649 6.5295 1.0711 1.0849 1.0626 1.0629 1.0896 1.0977 1.1027 1.0901 1.0889 1.0959 1.0969 1.0768 0.0041 0.0142 0.0144 0.0472 0.1365 0.1059 0.1029 0.0779 0.1434 0.2775 0.3094 0.3834 0.2959 0.5085 0.4989 0.4731 0.5336 1.2365 1.5699 1.2910 1.2174 1.5734 0.5099 0.9897 1.0255 0.6623 0.8576 1.1259 0.7277 0.7459 1.5497 1.6320 0.9989 1.1649 0.9527 1.7011 1.1410 1.1178 1.3553 1.2717 1.5186 1.6170 1.1655 1.1828 1.2491 1.7484 1.4571 1.4226 6.4885 3.0706 1.6031 1.3316 1.4112 1.3905 3.6896 11.5830 9.9954 5.1565 5.3892 5.5575 5.6361 5.9572 6.0546 6.1914 6.3240 6.3867 6.5114 6.5293 7.8410 0.1916 0.8086 0.4816 0.8528 11.4605 28.6217 39.6715 19.9250 4.2992 9.4584 20.8922 0.2461 0.9174 3.2064 2.2010 23.8895 10.1516 4.3909 3.3556 26.3352 15.5280 15.6613 4.4499 19.2009 21.2394 44.0028 2.6350 5.9292 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