Gaussian 09 GINC-KIMIK2033 CBGUSER 000182687 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.18879999999996 0 1 AuxInfo=1/0/N:6,7,4,5,14,12,13,10,11,9,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29SO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s1;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30373.inp" -scrdir="/scratch/" chk=000182687.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000182687 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 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 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 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 8 9 8 4 5 8 6 15 16 7 17 18 19 20 21 22 23 24 10 11 12 25 13 26 14 27 14 28 29 1.8176 1.764 1.2106 1.4862 1.4943 1.3774 1.5269 1.1153 1.1152 1.5261 1.1116 1.1181 1.0992 1.0961 1.096 1.0991 1.0954 1.0964 1.3941 1.399 1.4 1.0943 1.3978 1.0899 1.398 1.089 1.4003 1.0886 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 8 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 19 19 20 5 5 5 22 22 23 1 1 2 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 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 14 14 14 9 5 8 8 6 15 16 15 16 16 7 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 3 3 10 11 11 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 105.7082 117.1783 124.425 118.3229 111.844 108.1841 110.3287 110.0504 110.7759 105.4284 111.2489 108.8253 108.6912 110.9728 109.9134 107.069 111.8337 112.0165 110.9724 106.8714 107.1642 107.724 111.2644 112.406 110.8677 107.1201 107.2394 107.6992 121.9326 113.0595 124.9947 122.8458 115.3799 121.6942 118.8601 120.9559 120.1685 118.8687 121.1517 119.9795 120.2444 119.6235 120.1321 120.1782 119.8295 119.9916 120.1496 119.9793 119.8708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 11 11 1 1 10 10 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 28 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 9 9 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 3 10 11 6 15 16 6 15 16 7 17 18 7 17 18 1 2 1 2 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 6.9296 -174.3306 -37.27 145.9378 -93.0872 28.2757 143.13 83.7271 -154.91 -40.0556 -83.0518 39.5166 155.7939 99.9331 -137.4985 -21.2213 3.0404 -178.2651 179.8211 -1.4844 -61.6793 58.2714 178.7139 178.0421 -62.0072 58.4353 61.8517 -178.1977 -57.7552 -59.8783 60.2625 -179.1334 178.8 -61.0592 59.5449 60.5577 -179.3014 -58.6973 -176.3314 5.0969 0.2621 -178.3096 176.0938 -4.0369 -0.7389 179.1305 0.3435 -179.6028 178.9268 -1.0195 0.6121 -179.6931 -179.2588 0.4359 -0.4624 179.7525 179.4836 -0.3014 -0.0236 179.7617 -179.7179 0.0674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 7021 NPrTT= 34791 LenC2= 6366 LenP2D= 20616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.04D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00406 0.00414 0.00528 0.00581 0.00916 0.01120 0.01978 0.02030 0.02092 0.02100 0.02101 0.02108 0.02109 0.02115 0.02124 0.02131 0.04048 0.04127 0.05306 0.05377 0.05551 0.05567 0.05667 0.05695 0.05998 0.09450 0.09520 0.12785 0.12925 0.15572 0.15736 0.15987 0.16000 0.16000 0.16000 0.16004 0.16007 0.16016 0.16030 0.16119 0.17241 0.20422 0.22004 0.22033 0.22086 0.22211 0.23886 0.24755 0.25001 0.25048 0.27539 0.29778 0.29799 0.31554 0.31877 0.32108 0.32426 0.32590 0.33615 0.33773 0.33836 0.34076 0.34122 0.34162 0.34239 0.34304 0.34789 0.34929 0.34969 0.35051 0.37753 0.40868 0.41763 0.44362 0.45510 0.45791 0.46768 0.48159 0.51452 0.92309 RFO step: Lambda=-6.01465275D-07. 1 2 3 0.00139709 0.00000137 0.00000000 0.00000077 0.00000050 0.00000050 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 R27 R28 R29 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 A47 A48 A49 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 3.62518 3.47695 2.37280 2.80030 2.81363 2.60288 2.91672 2.09054 2.08718 2.91497 2.09001 2.08418 2.08513 2.08842 2.08898 2.08473 2.08890 2.08897 2.67072 2.67319 2.67087 2.06496 2.67249 2.06900 2.67325 2.07038 2.67215 2.07048 2.07073 1.75835 2.05417 2.17663 2.05236 1.97369 1.87082 1.90768 1.92436 1.92448 1.85856 1.96356 1.87603 1.88172 1.93435 1.91870 1.88694 1.92792 1.94148 1.92405 1.89189 1.89101 1.88609 1.92407 1.94629 1.92336 1.89378 1.88939 1.88550 2.12939 1.97311 2.18067 2.12451 2.05116 2.10606 2.08273 2.09721 2.10315 2.08729 2.09260 2.10329 2.10238 2.08448 2.09632 2.09680 2.08727 2.09906 2.09097 2.09616 2.09605 0.06882 -3.07942 -0.95655 2.24277 -1.54319 0.58131 2.58899 1.58975 -2.56893 -0.56125 -1.56690 0.56732 2.59777 1.58271 -2.56624 -0.53580 0.00368 3.13840 3.13663 -0.01183 -1.08302 1.01880 3.11077 3.10606 -1.07531 1.01666 1.05868 -3.12269 -1.03072 -1.08360 1.02120 3.11509 3.09865 -1.07973 1.01415 1.01368 3.11848 -1.07082 -3.08529 0.07096 -0.00322 -3.13015 3.07315 -0.07325 -0.01136 3.12542 0.01361 -3.13207 3.14049 -0.00519 0.01567 -3.13690 -3.12109 0.00953 -0.00934 3.13478 3.13637 -0.00270 -0.00542 3.13365 -3.13597 0.00310 0.00019 0.00006 0.00041 -0.00004 0.00002 -0.00008 0.00007 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00005 -0.00008 -0.00017 0.00000 -0.00009 0.00004 -0.00001 -0.00001 -0.00006 -0.00001 -0.00002 -0.00008 0.00007 -0.00013 0.00006 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 -0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00012 -0.00016 0.00003 -0.00001 0.00005 -0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00004 0.00001 0.00002 -0.00004 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00012 0.00016 0.00009 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00010 -0.00001 0.00004 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00001 -0.00006 0.00004 0.00003 0.00001 0.00000 0.00001 -0.00006 0.00003 0.00003 0.00000 0.00003 0.00004 -0.00008 0.00010 -0.00010 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00128 0.00146 0.00011 0.00023 0.00020 0.00019 0.00024 0.00008 0.00007 0.00013 -0.00019 -0.00022 -0.00017 -0.00009 -0.00011 -0.00006 -0.00010 0.00009 -0.00021 -0.00002 -0.00004 0.00000 -0.00004 -0.00004 0.00000 -0.00004 -0.00008 -0.00003 -0.00008 -0.00018 -0.00014 -0.00018 -0.00018 -0.00014 -0.00018 -0.00020 -0.00016 -0.00020 0.00007 0.00009 -0.00005 -0.00003 -0.00007 -0.00011 0.00004 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00103 0.00008 0.00033 -0.00009 0.00004 -0.00013 0.00020 0.00004 0.00000 0.00002 0.00002 0.00008 -0.00009 -0.00007 0.00003 -0.00004 -0.00003 0.00007 0.00017 -0.00016 -0.00033 0.00003 -0.00014 0.00010 0.00002 -0.00003 -0.00010 -0.00003 -0.00003 -0.00083 0.00026 -0.00043 0.00017 -0.00004 -0.00001 -0.00034 0.00026 -0.00008 0.00023 0.00005 0.00011 0.00030 -0.00025 -0.00022 0.00002 0.00002 -0.00003 -0.00020 0.00015 0.00009 -0.00003 0.00011 0.00009 -0.00018 0.00001 0.00007 -0.00010 0.00036 -0.00052 0.00017 -0.00047 0.00063 -0.00020 0.00011 -0.00019 0.00008 0.00011 -0.00015 0.00004 0.00004 -0.00011 0.00007 0.00006 -0.00019 0.00013 -0.00012 0.00009 0.00002 -0.00086 -0.00064 -0.00187 -0.00116 -0.00016 0.00013 0.00022 -0.00046 -0.00016 -0.00007 0.00147 0.00127 0.00150 0.00175 0.00154 0.00178 0.00066 0.00089 0.00037 0.00060 0.00024 0.00042 0.00024 0.00010 0.00028 0.00010 -0.00029 -0.00010 -0.00029 -0.00082 -0.00067 -0.00086 -0.00082 -0.00067 -0.00086 -0.00055 -0.00040 -0.00059 0.00023 0.00002 -0.00047 -0.00068 -0.00027 -0.00046 0.00044 0.00025 0.00021 0.00025 0.00042 0.00046 -0.00014 0.00001 0.00005 0.00019 0.00008 -0.00005 0.00004 -0.00010 -0.00012 0.00002 -0.00026 -0.00012 0.00116 0.00024 0.00042 -0.00009 0.00002 -0.00013 0.00022 0.00004 -0.00001 0.00003 0.00001 0.00007 -0.00008 -0.00007 0.00003 -0.00004 -0.00002 0.00008 0.00017 -0.00016 -0.00034 0.00003 -0.00016 0.00011 0.00002 -0.00002 -0.00010 -0.00002 -0.00003 -0.00073 0.00026 -0.00040 0.00014 -0.00007 0.00000 -0.00033 0.00027 -0.00011 0.00027 0.00004 0.00013 0.00030 -0.00027 -0.00023 0.00005 0.00001 -0.00004 -0.00026 0.00019 0.00013 -0.00002 0.00011 0.00010 -0.00024 0.00004 0.00010 -0.00011 0.00039 -0.00048 0.00009 -0.00037 0.00054 -0.00021 0.00009 -0.00018 0.00009 0.00012 -0.00016 0.00004 0.00007 -0.00015 0.00008 0.00006 -0.00021 0.00015 -0.00014 0.00010 0.00004 0.00042 0.00082 -0.00175 -0.00093 0.00003 0.00032 0.00046 -0.00038 -0.00009 0.00005 0.00128 0.00105 0.00134 0.00166 0.00144 0.00172 0.00057 0.00099 0.00016 0.00058 0.00020 0.00042 0.00020 0.00006 0.00029 0.00006 -0.00036 -0.00014 -0.00036 -0.00100 -0.00081 -0.00104 -0.00100 -0.00081 -0.00104 -0.00075 -0.00056 -0.00079 0.00030 0.00011 -0.00052 -0.00071 -0.00034 -0.00057 0.00048 0.00025 0.00023 0.00028 0.00042 0.00047 -0.00015 -0.00001 0.00008 0.00021 0.00009 -0.00005 0.00005 -0.00010 -0.00013 0.00001 -0.00027 -0.00012 3.62634 3.47719 2.37322 2.80021 2.81365 2.60276 2.91694 2.09058 2.08717 2.91500 2.09003 2.08425 2.08504 2.08835 2.08902 2.08469 2.08888 2.08905 2.67090 2.67303 2.67053 2.06499 2.67233 2.06911 2.67327 2.07036 2.67205 2.07046 2.07070 1.75762 2.05443 2.17623 2.05249 1.97362 1.87082 1.90735 1.92463 1.92437 1.85882 1.96361 1.87616 1.88201 1.93407 1.91847 1.88699 1.92794 1.94144 1.92380 1.89208 1.89114 1.88607 1.92418 1.94639 1.92311 1.89383 1.88949 1.88539 2.12977 1.97264 2.18076 2.12414 2.05169 2.10585 2.08282 2.09703 2.10324 2.08741 2.09243 2.10333 2.10245 2.08433 2.09640 2.09686 2.08706 2.09921 2.09084 2.09626 2.09608 0.06924 -3.07859 -0.95830 2.24184 -1.54315 0.58163 2.58945 1.58938 -2.56902 -0.56120 -1.56562 0.56838 2.59911 1.58438 -2.56481 -0.53408 0.00425 3.13939 3.13679 -0.01126 -1.08282 1.01923 3.11097 3.10612 -1.07502 1.01672 1.05831 -3.12283 -1.03108 -1.08460 1.02039 3.11405 3.09765 -1.08055 1.01311 1.01293 3.11792 -1.07161 -3.08499 0.07107 -0.00374 -3.13087 3.07281 -0.07382 -0.01088 3.12568 0.01384 -3.13179 3.14091 -0.00472 0.01552 -3.13691 -3.12101 0.00975 -0.00924 3.13472 3.13642 -0.00280 -0.00556 3.13366 -3.13624 0.00298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000409 0.000052 0.005404 0.001398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.250487e-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 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 8 9 8 4 5 8 6 15 16 7 17 18 19 20 21 22 23 24 10 11 12 25 13 26 14 27 14 28 29 1.9184 1.8399 1.2556 1.4819 1.4889 1.3774 1.5435 1.1063 1.1045 1.5425 1.106 1.1029 1.1034 1.1051 1.1054 1.1032 1.1054 1.1054 1.4133 1.4146 1.4134 1.0927 1.4142 1.0949 1.4146 1.0956 1.414 1.0957 1.0958 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A47 A48 A49 8 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 19 19 20 5 5 5 22 22 23 1 1 2 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 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 14 14 14 9 5 8 8 6 15 16 15 16 16 7 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 3 3 10 11 11 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 100.7458 117.6954 124.7115 117.5914 113.0843 107.1901 109.302 110.2579 110.2646 106.4875 112.5039 107.4884 107.8144 110.8299 109.9332 108.1136 110.462 111.2385 110.2402 108.3971 108.3472 108.0653 110.2411 111.5143 110.2001 108.5059 108.2542 108.0312 122.0048 113.051 124.9429 121.7255 117.5226 120.6682 119.3317 120.1611 120.5018 119.5927 119.897 120.5097 120.4573 119.432 120.1103 120.1378 119.5919 120.2673 119.8039 120.1012 120.0948 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 11 11 1 1 10 10 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 9 9 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 3 10 11 6 15 16 6 15 16 7 17 18 7 17 18 1 2 1 2 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 3.9431 -176.4375 -54.8061 128.5011 -88.4181 33.3066 148.3383 91.0862 -147.189 -32.1574 -89.7769 32.5053 148.8412 90.6828 -147.035 -30.699 0.211 179.8172 179.7158 -0.678 -62.0523 58.3731 178.2341 177.9639 -61.6107 58.2503 60.6577 -178.9169 -59.0559 -62.0859 58.5104 178.4813 177.5396 -61.8641 58.1068 58.0795 178.6758 -61.3533 -176.7743 4.0656 -0.1844 -179.3445 176.0784 -4.197 -0.6511 179.0735 0.7796 -179.4546 179.9368 -0.2974 0.8977 -179.7309 -178.8251 0.5462 -0.535 179.6094 179.7008 -0.1548 -0.3107 179.5449 -179.6778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 194.18879999999996 AuxInfo=1/0/N:6,7,4,5,14,12,13,10,11,9,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29SO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s1;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.663967 0.000000 2.676194 2.296840 0.000000 2.964326 3.660080 1.486232 0.000000 4.093554 2.799597 1.494319 2.543761 0.000000 3.465252 4.385863 2.495789 1.526878 3.386630 0.000000 4.898167 3.604913 2.492998 3.278525 1.526121 4.465847 0.000000 1.817561 1.210606 1.377416 2.533927 2.466443 3.312667 3.373913 0.000000 1.763972 3.015323 4.099768 4.677943 5.318499 5.050717 6.122969 2.855024 0.000000 2.778978 2.850202 4.561204 5.448149 5.523909 6.027574 6.155412 3.200757 1.394103 0.000000 2.680311 4.300459 5.192421 5.534599 6.478996 5.608609 7.389966 4.059293 1.398950 2.439239 0.000000 4.060403 4.081533 5.934082 6.822517 6.837909 7.309396 7.468319 4.562337 2.405786 1.400042 2.805089 0.000000 3.992359 5.194903 6.429282 6.890342 7.626868 6.970304 8.508531 5.197772 2.408096 2.806533 1.397757 2.425227 0.000000 4.537079 5.106187 6.742269 7.444795 7.781932 7.717224 8.542875 5.402256 2.777150 2.426177 2.425341 1.398027 1.400277 0.000000 3.996075 4.392047 2.118312 1.115264 2.596786 2.177800 2.933990 3.379604 5.706103 6.377860 6.614710 7.770887 7.963941 8.469435 0.000000 2.576954 3.941360 2.145715 1.115177 3.408658 2.186994 3.893208 2.756903 4.332456 5.184589 5.124720 6.538994 6.489369 7.095787 1.774592 0.000000 4.737849 3.717540 2.130897 2.668178 1.111622 3.113494 2.186130 3.277353 6.060854 6.412419 7.099693 7.718029 8.296068 8.567488 2.527415 3.718763 0.000000 4.332948 2.393229 2.134000 3.439843 1.118084 4.092141 2.177500 2.545266 5.233602 5.242469 6.413868 6.449711 7.430083 7.445744 3.671745 4.255986 1.793167 0.000000 2.947813 4.172300 2.793258 2.188176 3.886088 1.099235 5.100620 3.149024 4.338873 5.428513 4.720064 6.619176 6.056213 6.886917 3.106286 2.561116 3.775412 4.370305 0.000000 4.235939 4.592879 2.768606 2.188045 3.197753 1.096089 4.410226 3.699155 5.701091 6.566997 6.297238 7.827521 7.605472 8.284669 2.552227 3.111619 2.616787 3.802636 1.763261 0.000000 4.166869 5.413653 3.447473 2.174998 4.307866 1.096038 5.213441 4.288619 5.785994 6.861898 6.201905 8.127149 7.581020 8.440741 2.513870 2.520693 3.942926 5.108322 1.766555 1.770360 0.000000 4.706538 3.278386 2.763994 3.723721 2.180291 5.047443 1.099082 3.238469 5.737407 5.580191 7.078290 6.844371 8.104563 8.003917 3.564590 4.094855 3.105932 2.532035 5.535862 5.150887 5.828585 0.000000 5.097082 4.342547 2.782501 3.058598 2.191634 4.331270 1.095374 3.851726 6.509940 6.691718 7.718651 8.049535 8.915381 9.060551 2.406500 3.559804 2.562873 3.108486 5.114868 4.389804 4.880729 1.765397 0.000000 5.918548 4.339589 3.447556 4.236833 2.173304 5.278625 1.096418 4.294961 7.060726 6.994509 8.340250 8.253081 9.414570 9.376392 3.790526 4.938044 2.531038 2.512779 5.951406 5.039832 6.015238 1.767592 1.769809 0.000000 2.965858 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9.544938 6.453016 3.865881 3.411932 3.410232 2.158920 2.159787 1.088731 9.554982 8.181573 9.591252 8.405394 7.928147 9.328218 9.500705 8.971233 10.093218 10.346601 4.315812 4.308950 2.488741 2.486655 0.000000 1.3640898 0.3161013 0.2689208 -9.93984 -9.92996 -9.90371 -9.90131 -9.89898 -9.89822 -9.89676 -9.89038 -9.89004 -7.69269 -5.71561 -5.70938 -5.70260 -0.98699 -0.86516 -0.79092 -0.73157 -0.70617 -0.68543 -0.67745 -0.64681 -0.58769 -0.58339 -0.54942 -0.53284 -0.48990 -0.47017 -0.44687 -0.43032 -0.41671 -0.40421 -0.39677 -0.38917 -0.38793 -0.37648 -0.36700 -0.35698 -0.35173 -0.34559 -0.33783 -0.33265 -0.32038 -0.31216 -0.30848 -0.30318 -0.28709 -0.25343 -0.22717 -0.21503 -0.21140 -0.19224 -0.03645 -0.03155 -0.00369 0.03536 0.04025 0.08363 0.08726 0.09313 0.10288 0.11012 0.11076 0.12376 0.13858 0.14435 0.14735 0.14952 0.15277 0.16345 0.16711 0.17347 0.17428 0.18020 0.19654 0.19792 0.20459 0.21766 0.22782 0.23619 0.24074 0.25185 0.26289 0.27348 0.27958 0.28532 0.29071 0.29303 0.30985 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0.07610 0.21549 1.17436 0.81407 0.75396 0.51958 0.91740 0.93667 0.77500 0.00201 0.17773 0.22350 1.17439 0.81412 0.75665 0.51307 0.91636 0.94239 0.76086 -0.00509 0.13403 0.23911 1.17439 0.81415 0.75721 0.49878 0.92017 0.93436 0.76528 0.04251 0.06686 0.23954 1.17439 0.81416 0.75630 0.50866 0.93794 0.91649 0.76679 0.15308 -0.03048 0.24123 0.51141 0.27163 0.50879 0.24703 0.51330 0.27379 0.50361 0.24173 0.50945 0.24215 0.51338 0.26874 0.51255 0.26740 0.51075 0.24570 0.51488 0.27327 0.51220 0.26562 0.50889 0.20772 0.51685 0.23066 0.51888 0.24859 0.51927 0.24880 0.51922 0.24977 2.6237 -1.0761 0.3441 2.8566 -70.5889 -87.5029 -95.4665 0.4075 1.6469 1.6315 13.9305 -2.9835 -10.9471 0.4075 1.6469 1.6315 -23.6913 -11.2544 -47.2488 -18.1261 2.2183 -22.6660 3.7258 -1.9272 -11.8490 -5.0887 -3928.1495 -986.5612 -253.7191 -112.9060 22.5481 -127.2267 9.3733 -21.1597 3.1219 -803.9405 -798.4163 -217.9182 -8.0444 -5.4377 -47.9079 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 0 0 0 194.18879999999996 AuxInfo=1/0/N:6,7,4,5,14,12,13,10,11,9,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29SO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s1;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.794631 0.000000 2.765235 2.335586 0.000000 3.022288 3.700908 1.481857 0.000000 4.178232 2.801284 1.488907 2.542368 0.000000 3.631472 4.517979 2.524227 1.543462 3.372486 0.000000 4.966664 3.478339 2.520784 3.376363 1.542534 4.543141 0.000000 1.918364 1.255629 1.377386 2.533311 2.452293 3.406430 3.308475 0.000000 1.839925 3.021209 4.158287 4.770581 5.342719 5.308614 6.058169 2.895112 0.000000 2.849120 3.014779 4.656993 5.506639 5.617861 6.297995 6.045492 3.321730 1.413286 0.000000 2.791385 4.149430 5.212493 5.684365 6.414981 5.898503 7.300190 4.024873 1.414590 2.457215 0.000000 4.154806 4.140411 6.001866 6.893858 6.874543 7.604497 7.286549 4.639766 2.439668 1.413366 2.827222 0.000000 4.118136 5.033572 6.447285 7.040142 7.545747 7.283809 8.359556 5.171761 2.444780 2.833914 1.414221 2.447273 0.000000 4.660343 5.030963 6.783560 7.563199 7.746672 8.037370 8.355114 5.424894 2.822829 2.454734 2.451047 1.414624 1.414042 0.000000 4.007163 4.386359 2.094926 1.106268 2.603864 2.188270 3.051307 3.336884 5.737199 6.338257 6.730815 7.741964 8.068797 8.512308 0.000000 2.528266 3.934099 2.120802 1.104489 3.407374 2.187022 4.014461 2.700717 4.348770 5.116603 5.269135 6.510050 6.631590 7.164035 1.771233 0.000000 4.821591 3.774391 2.104700 2.607657 1.105987 3.046125 2.194520 3.288088 6.137250 6.567783 7.096815 7.835525 8.290805 8.618136 2.471838 3.655177 0.000000 4.411378 2.430039 2.106654 3.392266 1.102900 4.004664 2.180780 2.541862 5.249448 5.434215 6.247868 6.559882 7.256154 7.393256 3.645171 4.211067 1.788314 0.000000 3.146004 4.323952 2.811982 2.188721 3.856022 1.103402 5.152090 3.260849 4.659465 5.792192 5.047029 7.013270 6.420144 7.286808 3.104303 2.537055 3.711052 4.259002 0.000000 4.438399 4.743239 2.796677 2.199874 3.162106 1.105146 4.441598 3.811944 5.989737 6.908469 6.570960 8.182292 7.907899 8.628058 2.556521 3.111389 2.537909 3.691007 1.791241 0.000000 4.301533 5.536985 3.470607 2.187425 4.300489 1.105443 5.307098 4.367885 6.045719 7.091791 6.564442 8.406332 7.971903 8.796175 2.520159 2.524488 3.875772 5.032660 1.790918 1.789144 0.000000 4.763839 3.050518 2.801931 3.856879 2.184931 5.149349 1.103191 3.136947 5.598133 5.357734 6.915749 6.530879 7.860921 7.696156 3.716868 4.273176 3.106213 2.510471 5.603802 5.194747 5.957930 0.000000 5.126797 4.198635 2.794844 3.174845 2.202715 4.451354 1.105397 3.758369 6.422188 6.483609 7.681888 7.793105 8.815995 8.866578 2.553414 3.697243 2.569970 3.108879 5.207582 4.470996 5.020060 1.792499 0.000000 6.003699 4.247779 3.470167 4.305441 2.186091 5.307099 1.105437 4.255398 7.016645 6.941956 8.232708 8.112463 9.244585 9.192482 3.881909 5.041430 2.526373 2.532012 5.958946 5.010264 6.059246 1.789693 1.788956 0.000000 2.996004 2.660515 4.273545 5.209947 5.099389 6.223092 5.285094 3.037770 2.177912 1.092732 3.446025 2.181620 3.926630 3.446620 5.898803 4.854866 6.122078 4.984113 5.900939 6.799141 7.028890 4.494098 5.702504 6.168238 0.000000 2.893668 4.627420 5.281635 5.531077 6.548864 5.480160 7.580730 4.279973 2.178017 3.445975 1.094867 3.921970 2.184247 3.445921 6.617451 5.129987 7.083140 6.447814 4.524303 6.171787 6.048773 7.345136 7.903033 8.520346 4.345787 0.000000 5.020843 4.620999 6.609529 7.593525 7.337249 8.425606 7.564679 5.276194 3.430861 2.172500 3.922795 1.095597 3.441347 2.180945 8.357115 7.232193 8.358741 6.984521 7.913275 8.965440 9.251666 6.698107 8.100227 8.321062 2.506402 5.017499 0.000000 4.965043 5.991830 7.315297 7.826265 8.426620 7.903570 9.329193 6.090589 3.436205 3.929555 2.175042 3.442546 1.095651 2.182147 8.887502 7.423754 9.103928 8.115089 6.958744 8.514152 8.538389 8.880482 9.786555 10.204619 5.022263 2.511155 4.350396 0.000000 5.755850 5.989981 7.839447 8.652443 8.747102 9.112290 9.324161 6.472223 3.918611 3.446548 3.444064 2.181000 2.180407 1.095783 9.596855 8.258201 9.631732 8.334717 8.341560 9.680471 9.875155 8.621877 9.869341 10.122779 4.351419 4.352545 2.513817 2.515751 0.000000 1.2687198 0.3103855 0.2655920 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= 171 171 172 172 172 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 34791 LenC2= 6348 LenP2D= 20479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.16D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -955.023867577572 -954.809201412890 0.214666164683 -955.230461783091 -0.421260370201 -955.244918049481 -0.014456266390 -955.315187027899 -0.070268978419 -955.377355278988 -0.062168251088 -955.379073770062 -0.001718491074 -955.379253797311 -0.000180027249 -955.379271048061 -0.000017250750 -955.379276061540 -0.000005013479 -955.379468828127 -0.000192766588 -955.379468880619 -0.000000052492 -955.379468967106 -0.000000086487 -955.379469098754 -0.000000131648 -955.379469118917 -0.000000020163 -955.379469119388 -0.000000000471 -955.379469119537 -0.000000000149 -955.379469119521 0.000000000015 -955.379469120 18 9.521476339532e+02 -4.201649653578e+03 1.315040458688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03225905e+00 -4.23367630e-01 1.35384935e-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 27 28 29 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017776584 -0.033918681 0.021849608 -0.024562746 0.063685542 -0.034082715 0.012502742 -0.001053908 -0.000556464 0.001093681 0.003593897 0.007498328 -0.007238903 -0.000256645 -0.007962605 -0.001832742 -0.006822534 -0.004056832 0.000282820 0.006153212 0.003681142 0.032192300 -0.037472571 0.018954039 -0.002822190 0.003366594 -0.003655421 0.000386595 0.016863510 0.002278435 -0.004395780 -0.007962333 -0.001376276 -0.001496947 0.007779667 -0.000398686 -0.006475118 -0.006630652 -0.000822476 -0.011790746 0.001385146 -0.002205422 -0.005394589 0.001050009 -0.002816151 0.001513801 0.002478511 -0.005645786 -0.002663457 -0.000415460 0.002257248 0.002143090 -0.006529730 0.006892584 -0.003732070 0.000684349 0.000974247 0.004550950 0.003073185 -0.003639381 0.003415699 -0.004796628 0.003192668 -0.003751273 0.001018729 0.000026755 0.003734506 -0.004591221 0.003538529 0.004428165 0.003414098 -0.003054551 -0.001701499 -0.002597818 0.000541557 0.002767349 -0.002580907 0.000066884 -0.001356487 0.004175752 0.000147127 -0.002811919 -0.003847333 -0.000810187 -0.004761816 0.000754221 -0.000816200 0.063685542 0.011847611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -955.391914173707 -955.392053092808 -0.000138919101 -955.392051759149 0.000001333658 -955.392053814908 -0.000002055759 -955.392045233714 0.000008581195 -955.392045193398 0.000000040315 -955.392045382729 -0.000000189331 -955.392045525742 -0.000000143013 -955.392045567036 -0.000000041294 -955.392045568790 -0.000000001754 -955.392045568848 -0.000000000058 -955.392045568860 -0.000000000012 -955.392045569 12 9.514316331375e+02 -4.171394912556e+03 1.300402076137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 V V V V V V V 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74106 1.22732 0.97823 1.00727 1.07634 0.86316 1.78946 1.80022 1.80541 0.21193 0.21070 0.21021 0.58853 0.71995 0.78253 0.35132 0.69377 0.85431 1.13253 0.85916 0.97453 0.86077 1.23387 1.06599 1.07630 0.37741 0.27688 0.36057 1.15920 0.83111 0.82163 0.67740 0.94062 1.01560 1.11823 0.01852 0.18123 0.32799 1.17432 0.81430 0.73428 0.63657 0.92320 0.81700 0.89204 0.16759 0.06933 0.14284 1.17434 0.81428 0.73603 0.62860 0.87910 0.84950 0.89854 0.14319 0.08598 0.14788 1.17425 0.81440 0.72699 0.67273 0.93154 0.87854 0.89767 0.22843 0.14174 0.17385 1.17425 0.81439 0.72732 0.67387 0.92608 0.88564 0.89570 0.22411 0.15524 0.17391 1.17459 0.81428 0.78413 0.37955 0.85447 0.83302 0.78348 0.07984 0.12220 0.18181 1.17445 0.81404 0.74825 0.59103 0.82068 0.92133 0.82262 0.01052 0.00639 0.19706 1.17442 0.81407 0.75994 0.50968 0.91531 0.90505 0.78262 0.01774 0.07668 0.22736 1.17441 0.81408 0.75632 0.52996 0.90314 0.92207 0.77995 -0.01491 0.20689 0.20106 1.17442 0.81416 0.75696 0.51801 0.90021 0.92122 0.78150 0.00145 0.15031 0.20928 1.17442 0.81418 0.75703 0.50982 0.90647 0.90973 0.78633 0.05636 0.06171 0.23440 1.17443 0.81419 0.75665 0.52451 0.92550 0.89643 0.77890 0.14840 0.00535 0.20807 0.51492 0.26346 0.51285 0.23947 0.51578 0.27293 0.51004 0.23248 0.50798 0.24831 0.51018 0.27731 0.50867 0.27302 0.50872 0.24375 0.51048 0.28105 0.50864 0.27258 0.51350 0.22616 0.51433 0.23646 0.51560 0.25656 0.51569 0.25651 0.51575 0.25605 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 27 28 29 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.088274 -0.218023 -0.091523 -0.371473 -0.357424 -0.640139 -0.650512 -0.007357 -0.106375 -0.182867 -0.272978 -0.227521 -0.210433 -0.232438 0.221620 0.247679 0.211285 0.257483 0.243710 0.212509 0.218314 0.247537 0.208473 0.218781 0.260335 0.249205 0.227847 0.227801 0.228209 0.00000 1.07591042e+00 -3.32349261e-01 1.51060535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7347 -0.8447 0.3840 2.8878 -68.8276 -88.1609 -94.8697 -0.5507 2.2112 3.7636 15.1251 -4.2082 -10.9170 -0.5507 2.2112 3.7636 -21.6135 0.6503 -51.8708 -15.4644 7.5250 -28.0293 1.7789 1.5909 -13.5944 -13.0174 -3955.3844 -1014.2494 -303.5120 -86.5953 64.2676 -75.9343 18.7857 1.7877 3.3106 -823.7199 -800.9205 -222.8734 11.6640 0.8468 -25.8197 0 -955.3920456 7.815E-9 7.831E-5 11.2451679,-3.1286709,-8.116497,-0.4093973,1.643949,2.7981075 C01 [X(C11H15N1O1S1)] 1.0759104 -0.3323493 0.1510605 @ 0.000026299 -0.000207598 0.000168402 -0.000139572 0.000322414 -0.000213201 -0.000014794 -0.000001641 0.000039828 -0.000010388 0.000022618 0.000062484 -0.000028033 -0.000063318 -0.000018866 -0.000049477 -0.000073334 -0.000137465 -0.000035158 -0.000002155 0.000040543 0.000242091 -0.000158864 0.000098976 -0.000012425 -0.000084878 -0.000133496 -0.000201193 0.000107171 -0.000006526 -0.000109809 0.000121353 0.000048671 0.000140588 -0.000087335 0.000025350 0.000054870 0.000059874 0.000026592 -0.000022220 -0.000015642 -0.000011215 0.000011425 0.000019277 -0.000009821 -0.000046637 0.000002030 -0.000023460 0.000024117 0.000022258 -0.000004191 -0.000003354 0.000052061 -0.000007988 0.000022927 0.000014334 0.000012941 -0.000010016 -0.000003952 0.000031176 0.000008796 0.000010388 0.000011133 0.000020593 -0.000009388 -0.000000682 -0.000000048 0.000011378 -0.000008586 0.000028715 -0.000010901 -0.000014735 0.000010423 -0.000009822 0.000017777 0.000022349 -0.000023482 -0.000016077 0.000026432 -0.000001213 0.000004319 0.000027000 -0.000007764 0.000011088 0.000016500 -0.000003871 0.000007029 194.18879999999996 AuxInfo=1/0/N:6,7,4,5,14,12,13,10,11,9,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29SO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s1;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000182687 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.18879999999996 0 1 AuxInfo=1/0/N:6,7,4,5,14,12,13,10,11,9,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29SO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s1;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30948.inp" -scrdir="/scratch/" chk=000182687-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 000182687 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 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 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| 0.000337 0.000091 0.052412 0.022078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.936291e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 964.1691875175 178 408 178 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 29 29 29 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 0 0 0 194.18879999999996 AuxInfo=1/0/N:6,7,4,5,14,12,13,10,11,9,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29SO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s1;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.794631 0.000000 2.765235 2.335585 0.000000 3.022288 3.700907 1.481856 0.000000 4.178233 2.801285 1.488907 2.542367 0.000000 3.631472 4.517978 2.524227 1.543462 3.372486 0.000000 4.966665 3.478339 2.520784 3.376362 1.542533 4.543140 0.000000 1.918365 1.255629 1.377386 2.533311 2.452294 3.406430 3.308475 0.000000 1.839925 3.021208 4.158287 4.770580 5.342719 5.308614 6.058168 2.895111 0.000000 2.849119 3.014779 4.656993 5.506638 5.617861 6.297994 6.045491 3.321730 1.413286 0.000000 2.791385 4.149429 5.212492 5.684364 6.414981 5.898503 7.300190 4.024872 1.414590 2.457216 0.000000 4.154806 4.140412 6.001866 6.893858 6.874543 7.604497 7.286550 4.639765 2.439668 1.413367 2.827222 0.000000 4.118136 5.033572 6.447284 7.040142 7.545747 7.283809 8.359556 5.171761 2.444780 2.833914 1.414221 2.447273 0.000000 4.660343 5.030963 6.783560 7.563198 7.746672 8.037370 8.355114 5.424894 2.822829 2.454735 2.451047 1.414624 1.414042 0.000000 4.007163 4.386359 2.094926 1.106268 2.603865 2.188270 3.051307 3.336884 5.737199 6.338256 6.730815 7.741964 8.068797 8.512308 0.000000 2.528266 3.934099 2.120802 1.104489 3.407373 2.187021 4.014460 2.700717 4.348770 5.116602 5.269135 6.510050 6.631590 7.164035 1.771232 0.000000 4.821591 3.774390 2.104700 2.607656 1.105986 3.046125 2.194520 3.288088 6.137250 6.567782 7.096815 7.835525 8.290804 8.618136 2.471838 3.655176 0.000000 4.411378 2.430038 2.106654 3.392265 1.102899 4.004664 2.180779 2.541862 5.249447 5.434214 6.247867 6.559881 7.256153 7.393256 3.645171 4.211066 1.788314 0.000000 3.146004 4.323953 2.811982 2.188721 3.856023 1.103402 5.152090 3.260850 4.659466 5.792192 5.047029 7.013270 6.420145 7.286808 3.104303 2.537056 3.711053 4.259002 0.000000 4.438399 4.743239 2.796676 2.199874 3.162107 1.105147 4.441598 3.811944 5.989736 6.908468 6.570959 8.182292 7.907898 8.628058 2.556522 3.111389 2.537910 3.691006 1.791241 0.000000 4.301534 5.536985 3.470607 2.187426 4.300490 1.105443 5.307098 4.367886 6.045720 7.091791 6.564443 8.406332 7.971903 8.796175 2.520159 2.524489 3.875772 5.032660 1.790919 1.789144 0.000000 4.763839 3.050519 2.801931 3.856878 2.184931 5.149348 1.103191 3.136947 5.598133 5.357734 6.915749 6.530880 7.860921 7.696157 3.716868 4.273175 3.106213 2.510471 5.603802 5.194747 5.957930 0.000000 5.126798 4.198635 2.794844 3.174845 2.202715 4.451354 1.105397 3.758369 6.422187 6.483608 7.681888 7.793105 8.815995 8.866578 2.553415 3.697242 2.569970 3.108879 5.207583 4.470997 5.020060 1.792498 0.000000 6.003699 4.247779 3.470168 4.305441 2.186091 5.307099 1.105437 4.255398 7.016644 6.941955 8.232708 8.112463 9.244585 9.192482 3.881910 5.041429 2.526372 2.532012 5.958946 5.010264 6.059247 1.789693 1.788956 0.000000 2.996004 2.660515 4.273545 5.209947 5.099389 6.223092 5.285094 3.037769 2.177912 1.092732 3.446026 2.181621 3.926631 3.446621 5.898803 4.854865 6.122077 4.984112 5.900939 6.799141 7.028891 4.494098 5.702503 6.168237 0.000000 2.893668 4.627420 5.281635 5.531077 6.548865 5.480161 7.580730 4.279973 2.178017 3.445974 1.094866 3.921970 2.184246 3.445920 6.617452 5.129988 7.083140 6.447813 4.524303 6.171787 6.048774 7.345136 7.903033 8.520346 4.345787 0.000000 5.020843 4.620999 6.609529 7.593524 7.337249 8.425606 7.564679 5.276194 3.430861 2.172500 3.922796 1.095597 3.441347 2.180945 8.357115 7.232192 8.358740 6.984521 7.913276 8.965440 9.251667 6.698108 8.100227 8.321061 2.506403 5.017498 0.000000 4.965043 5.991829 7.315296 7.826265 8.426620 7.903570 9.329193 6.090589 3.436205 3.929555 2.175042 3.442545 1.095650 2.182146 8.887502 7.423754 9.103928 8.115089 6.958744 8.514152 8.538390 8.880483 9.786555 10.204618 5.022263 2.511154 4.350395 0.000000 5.755850 5.989981 7.839446 8.652442 8.747102 9.112290 9.324161 6.472222 3.918610 3.446548 3.444064 2.181000 2.180407 1.095782 9.596855 8.258200 9.631731 8.334716 8.341560 9.680471 9.875156 8.621877 9.869340 10.122779 4.351419 4.352544 2.513817 2.515750 0.000000 C11H15NOS 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 0 0 0 194.18879999999996 AuxInfo=1/0/N:6,7,4,5,14,12,13,10,11,9,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29SO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s1;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2687199 0.3103855 0.2655920 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= 7021 NPrTT= 34791 LenC2= 6348 LenP2D= 20479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.16D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -955.048354912466 -954.672529556156 0.375825356310 -955.223356157748 -0.550826601592 -955.293097581261 -0.069741423513 -955.360810124628 -0.067712543367 -955.388982645168 -0.028172520540 -955.391814831233 -0.002832186065 -955.391958410712 -0.000143579479 -955.391985144876 -0.000026734164 -955.392052402324 -0.000067257448 -955.392046123024 0.000006279299 -955.392053253120 -0.000007130096 -955.392053421905 -0.000000168784 -955.392053482450 -0.000000060545 -955.392053487996 -0.000000005546 -955.392053488264 -0.000000000268 -955.392053488301 -0.000000000038 -955.392053488282 0.000000000019 -955.392053488 18 9.514315620927e+02 -4.171394773759e+03 1.300401970660e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782541. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.59D-15 1.11D-09 XBig12= 3.37D+02 9.62D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 1.21D+02 2.34D+00. 87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 6.21D-01 1.02D-01. 87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 2.32D-04 1.25D-03. 52 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 2.98D-08 1.56D-05. 5 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 1.96D-12 1.25D-07. 3 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 5.77D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 408 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.117 4.110 142.531 -9.221 3.310 89.576 344.179 15.064 286.786 -27.997 -5.702 157.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1326.700S 2017-10-16T20:49:50.000+02:00 -88.08838 -18.74668 -14.04112 -10.01566 -9.94670 -9.94027 -9.93483 -9.90801 -9.90612 -9.90507 -9.90497 -9.90449 -9.89613 -9.89359 -7.68978 -5.71285 -5.70773 -5.69962 -0.96080 -0.86576 -0.77930 -0.71533 -0.70404 -0.68270 -0.67389 -0.63892 -0.58976 -0.58431 -0.54511 -0.52873 -0.48842 -0.46467 -0.44744 -0.42796 -0.41125 -0.40093 -0.39776 -0.38763 -0.38623 -0.37308 -0.36452 -0.35626 -0.34711 -0.34057 -0.33545 -0.33106 -0.31870 -0.31423 -0.31107 -0.30282 -0.28866 -0.24061 -0.22638 -0.21507 -0.21103 -0.19749 -0.04420 -0.03462 -0.01573 0.01039 0.02026 0.08368 0.08451 0.08850 0.10129 0.10394 0.10807 0.12027 0.13505 0.14204 0.14416 0.14576 0.15076 0.15806 0.16033 0.16430 0.17093 0.17521 0.19379 0.19740 0.20046 0.21629 0.22107 0.23466 0.24223 0.24354 0.25903 0.26379 0.27522 0.27943 0.28526 0.29041 0.30378 0.32357 0.33232 0.33683 0.35292 0.35416 0.35859 0.36250 0.37886 0.38069 0.38814 0.39429 0.40700 0.41092 0.41562 0.41856 0.42973 0.43223 0.44707 0.45510 0.47229 0.47766 0.48563 0.53219 0.54990 0.58200 0.59313 0.59569 0.61702 0.62059 0.65403 0.67162 0.67593 0.70258 0.72371 0.74789 0.76926 0.78374 0.81074 0.85284 0.88104 0.89227 0.91213 0.92735 0.93581 0.93789 0.95423 0.99062 1.00709 1.02227 1.03300 1.03986 1.06766 1.08306 1.08985 1.10006 1.10277 1.12185 1.13608 1.15527 1.16401 1.23325 1.24774 1.30717 1.40419 1.43210 1.48450 1.67852 5.14401 5.18132 5.30830 7.47574 22.29524 22.38458 22.49569 22.52255 22.53015 22.55360 22.61017 22.63505 22.63765 22.66361 22.77303 31.49101 41.54657 191.73579 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 27 28 29 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.088305 -0.218027 -0.091447 -0.371608 -0.357424 -0.640135 -0.650506 -0.007411 -0.106393 -0.182861 -0.272989 -0.227522 -0.210441 -0.232436 0.221652 0.247716 0.211287 0.257492 0.243721 0.212514 0.218318 0.247533 0.208474 0.218777 0.260333 0.249214 0.227854 0.227805 0.228205 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O N C C C C C C C C C C C 0.088305 -0.218027 -0.091447 0.097760 0.111354 0.034418 0.024278 -0.007411 -0.106393 0.077472 -0.023774 0.000332 0.017364 -0.004231 0.00000 1.05880318e+00 3.85289741e-01 -1.45825319e-01 2.16116879e+02 4.11009639e+00 1.42530986e+02 -9.22132213e+00 3.31006108e+00 8.95758260e+01 -6.5011 -0.0020 0.0008 0.0011 3.7734 13.1143 28.4921 31.4012 52.3010 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 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|A|A|A|A|A|A|A|A|A 28.4731 31.3952 52.2433 73.6610 79.8207 92.8177 129.5554 187.1323 207.2567 212.8299 238.0811 264.0054 312.9076 336.8518 397.5101 403.0511 422.4563 447.3466 486.3581 508.0933 610.6889 617.3615 633.1180 679.4474 691.4988 750.2583 772.7610 782.0381 827.1782 840.2575 914.3275 939.7165 969.1554 985.2556 991.9085 1002.9178 1016.5437 1070.3782 1075.5078 1076.3363 1080.0931 1095.1634 1106.3804 1171.5326 1185.3526 1206.1737 1237.3833 1295.1914 1305.2056 1339.2736 1355.4591 1376.5277 1381.7673 1386.2691 1388.8376 1426.3237 1459.7065 1461.2040 1467.6978 1468.7553 1479.0017 1482.0119 1491.3804 1588.3416 1589.2304 1642.8829 2985.8991 2986.7081 3000.8341 3009.4627 3053.9622 3070.2911 3083.3776 3086.2665 3099.6921 3102.8190 3126.7473 3138.2337 3151.4739 3164.1738 3180.7098 3.7475 5.0196 3.2151 3.4099 4.0476 4.4285 3.5730 1.9127 1.4452 1.8418 1.8357 4.3421 2.7519 3.2853 5.7598 2.9608 4.3160 3.7504 3.6955 3.9220 6.4689 9.6809 4.1029 6.3176 2.1660 1.5532 1.4129 1.1661 2.0666 1.2500 1.3798 2.0874 1.3913 5.2274 1.3768 2.7037 3.3273 2.1857 1.7827 1.9211 1.9112 1.8692 2.0085 1.0528 1.1152 2.9096 1.6654 1.2768 1.3059 1.2683 1.2854 7.8637 1.9189 1.2186 1.2646 2.1135 1.0757 2.0638 1.0488 1.0452 1.0535 1.0590 1.0906 6.2804 6.0508 9.3404 1.0358 1.0356 1.0618 1.0629 1.1016 1.1001 1.0996 1.0991 1.1013 1.1022 1.0848 1.0891 1.0942 1.0991 1.0971 0.0018 0.0029 0.0052 0.0109 0.0152 0.0225 0.0353 0.0395 0.0366 0.0492 0.0613 0.1783 0.1588 0.2196 0.5362 0.2834 0.4538 0.4422 0.5150 0.5965 1.4214 2.1739 0.9690 1.7184 0.6102 0.5151 0.4971 0.4202 0.8331 0.5200 0.6796 1.0861 0.7699 2.9897 0.7981 1.6023 2.0258 1.4754 1.2149 1.3113 1.3136 1.3209 1.4486 0.8513 0.9232 2.4940 1.5024 1.2619 1.3108 1.3403 1.3914 8.7790 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