Gaussian 09 GINC-KIMIK2031 CBGUSER 000223610 EM64L-G09RevD.01 3-Dec-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 180.14079999999996 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:9.1,10.1/rA:26SOO1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s5;s5;s2s7;s2s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28522.inp" -scrdir="/scratch/" chk=000223610.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 000223610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 3 4 5 6 9 10 7 8 11 12 9 13 14 10 15 16 17 18 19 20 21 22 23 24 25 26 1.4459 1.4469 1.7269 1.7294 1.4415 1.4421 1.4916 1.4924 1.4849 1.4854 1.5388 1.115 1.1141 1.5378 1.1164 1.114 1.1046 1.1041 1.1039 1.1045 1.104 1.1061 1.1034 1.1086 1.1021 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 9 1 1 7 1 1 11 5 5 5 9 9 13 5 5 5 10 10 15 2 2 2 7 7 17 2 2 2 8 8 19 6 6 6 21 21 22 6 6 6 24 24 25 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 5 6 5 6 6 10 7 8 8 11 12 12 9 13 14 13 14 14 10 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 119.5088 110.1 106.7311 106.3233 110.6951 102.1396 112.6163 115.1036 114.3741 112.1196 113.6038 113.1087 113.1136 108.6878 112.0377 108.991 109.9229 109.7771 107.4001 108.4327 108.8814 112.2154 110.2292 109.5228 107.555 110.8113 102.3628 109.0058 112.0676 111.7272 110.4547 110.3815 109.1451 102.4145 111.8679 112.1455 110.4626 114.1522 109.169 109.848 108.4594 108.0448 106.9112 109.696 114.4124 109.1142 108.5359 106.8222 107.9796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 6 6 3 3 4 4 5 5 10 10 10 9 9 9 1 1 1 8 8 8 1 1 1 7 7 7 1 1 1 12 12 12 1 1 1 11 11 11 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 8 7 8 7 8 11 12 11 12 11 12 7 17 18 8 19 20 9 13 14 9 13 14 10 15 16 10 15 16 21 22 23 21 22 23 24 25 26 24 25 26 2 17 18 2 17 18 2 17 18 2 19 20 2 19 20 2 19 20 -40.5449 91.4279 -171.3664 -39.3936 72.5515 -155.4756 -173.9886 -43.2787 -42.4314 88.2785 70.4345 -158.8555 58.5987 178.2536 -64.7531 -59.2745 64.0643 -178.8486 -170.4205 67.9118 -50.8059 56.5498 -65.118 176.1644 169.324 49.3774 -69.5705 -57.2884 -177.235 63.8171 61.8275 -59.7238 -176.6535 -68.88 169.5687 52.6389 48.607 -73.6206 165.311 179.562 57.3344 -63.734 -55.5878 -169.2435 66.1817 67.3624 -46.2933 -170.8681 -174.7109 71.6334 -52.9414 56.9758 -64.7668 170.4798 176.077 54.3345 -70.419 -65.7772 172.4803 47.7268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 26858 LenC2= 5172 LenP2D= 17169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.84D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00454 0.00568 0.00606 0.00849 0.00896 0.00942 0.01012 0.01459 0.02404 0.03288 0.04457 0.05147 0.05263 0.05527 0.05978 0.06335 0.06371 0.06909 0.06936 0.07616 0.07710 0.07948 0.08275 0.08431 0.08896 0.10589 0.10612 0.10784 0.11556 0.11876 0.12141 0.12578 0.13091 0.14898 0.15808 0.15947 0.16002 0.16010 0.16038 0.16118 0.16470 0.17144 0.17727 0.18042 0.18289 0.21794 0.25506 0.27446 0.29269 0.31131 0.32013 0.32093 0.32114 0.32198 0.32243 0.32675 0.32780 0.33060 0.33182 0.33212 0.33216 0.33242 0.33278 0.33316 0.33386 0.33467 0.34077 0.34141 0.38307 0.39899 0.42478 0.97573 RFO step: Lambda=-3.17152117D-07. 1 2 3 0.00192402 0.00000297 0.00000000 0.00000292 0.00000100 0.00000100 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 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 3.07997 3.08196 3.56728 3.58308 2.77579 2.77765 2.81685 2.82275 2.81022 2.81282 2.92314 2.09707 2.08532 2.91939 2.08419 2.09908 2.08255 2.09817 2.09814 2.08252 2.09673 2.08159 2.08871 2.08287 2.09797 2.08849 2.09270 1.99055 1.84197 1.83777 1.99848 1.65692 1.92359 1.94215 1.94131 1.94761 1.90755 1.92144 1.99598 1.85219 1.95700 1.89961 1.92084 1.92339 1.91011 1.84613 1.90355 1.96039 1.93463 1.90978 1.90897 1.94122 1.84753 1.92188 1.92642 1.90849 1.91769 1.93672 1.92250 1.84560 1.91351 1.92678 1.91787 1.98294 1.90493 1.86347 1.91265 1.90288 1.89469 1.90342 1.98538 1.86275 1.91190 1.89451 1.90352 -0.55784 1.62544 -2.88740 -0.70413 1.35238 -2.74753 -2.92121 -0.71514 -0.58146 1.62461 1.32602 -2.75110 1.02045 3.11320 -1.09807 -1.03168 1.09060 -3.12123 -3.00989 1.17554 -0.94022 1.09355 -1.00420 -3.11996 2.99972 0.91811 -1.20111 -1.10325 3.09832 0.97910 1.22985 -0.91027 -2.95507 -0.93297 -3.07308 1.16530 0.77242 -1.36730 2.81585 2.92778 0.78806 -1.31198 -1.02603 -3.07133 1.10029 1.09506 -0.95024 -3.06180 -3.07994 1.15794 -0.95362 1.04536 -1.08217 3.08573 3.10634 0.97880 -1.13648 -1.07007 3.08558 0.97030 -0.00008 -0.00005 0.00006 -0.00003 -0.00005 -0.00008 -0.00019 -0.00020 -0.00001 -0.00002 0.00005 0.00002 0.00001 0.00006 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00003 0.00000 0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00001 0.00000 0.00006 -0.00002 -0.00003 0.00003 -0.00004 0.00001 0.00003 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00048 -0.00049 0.00005 -0.00016 -0.00010 -0.00015 -0.00037 -0.00044 -0.00022 -0.00014 0.00011 0.00001 0.00004 0.00016 0.00003 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00012 -0.00003 0.00000 -0.00011 0.00005 0.00003 -0.00012 0.00015 -0.00011 -0.00006 0.00002 0.00022 0.00003 0.00003 0.00029 0.00010 -0.00021 -0.00002 -0.00011 0.00014 0.00017 0.00020 -0.00014 -0.00030 -0.00008 0.00010 0.00021 0.00017 -0.00033 0.00000 -0.00015 0.00001 -0.00032 -0.00006 0.00022 0.00012 0.00003 0.00009 -0.00003 -0.00034 0.00007 0.00016 0.00004 0.00032 -0.00026 0.00024 -0.00004 -0.00057 0.00032 0.00001 0.00041 -0.00004 -0.00019 0.00018 -0.00036 0.00054 0.00093 0.00065 0.00103 0.00057 0.00095 0.00010 -0.00020 -0.00015 -0.00046 -0.00011 -0.00041 -0.00024 -0.00017 -0.00036 0.00025 0.00038 0.00022 0.00039 0.00037 0.00022 -0.00010 -0.00011 -0.00027 -0.00017 0.00005 -0.00002 0.00017 0.00040 0.00033 -0.00249 -0.00247 -0.00285 -0.00221 -0.00220 -0.00257 0.00281 0.00277 0.00300 0.00243 0.00239 0.00262 0.00016 0.00041 0.00017 0.00037 0.00062 0.00038 -0.00001 0.00025 0.00000 -0.00020 -0.00028 -0.00047 -0.00007 -0.00014 -0.00034 -0.00046 -0.00053 -0.00073 0.00010 0.00014 0.00043 0.00023 0.00003 -0.00004 -0.00043 -0.00043 0.00018 0.00004 0.00010 0.00008 -0.00002 0.00013 0.00002 0.00007 -0.00004 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00006 0.00000 0.00011 0.00019 -0.00008 -0.00002 -0.00012 -0.00012 -0.00004 0.00000 0.00012 0.00008 0.00005 -0.00032 0.00008 -0.00026 0.00010 0.00009 0.00010 -0.00004 0.00000 -0.00009 0.00011 0.00027 -0.00002 -0.00019 -0.00007 -0.00015 0.00009 0.00006 -0.00018 0.00004 0.00015 -0.00012 0.00002 0.00023 -0.00016 -0.00011 0.00014 -0.00018 0.00023 -0.00001 -0.00005 -0.00001 0.00002 0.00008 0.00002 -0.00020 -0.00001 0.00026 -0.00013 0.00075 0.00096 0.00048 0.00068 0.00065 0.00085 -0.00001 -0.00010 -0.00003 -0.00012 -0.00015 -0.00024 0.00022 -0.00003 0.00023 0.00003 -0.00024 0.00008 0.00076 0.00074 0.00062 0.00053 0.00051 0.00039 -0.00054 -0.00052 -0.00068 -0.00038 -0.00036 -0.00052 0.00020 0.00022 0.00008 0.00052 0.00055 0.00040 0.00109 0.00103 0.00132 0.00096 0.00091 0.00119 -0.00034 -0.00024 -0.00034 -0.00032 -0.00022 -0.00031 -0.00027 -0.00018 -0.00027 -0.00005 0.00011 0.00010 0.00002 0.00017 0.00016 -0.00021 -0.00005 -0.00006 -0.00038 -0.00035 0.00048 0.00007 -0.00007 -0.00019 -0.00080 -0.00087 -0.00004 -0.00010 0.00021 0.00008 0.00002 0.00029 0.00005 0.00005 -0.00003 0.00004 0.00002 0.00002 0.00012 -0.00003 0.00002 -0.00012 0.00011 0.00003 -0.00001 0.00034 -0.00019 -0.00009 -0.00010 0.00009 -0.00001 0.00004 0.00041 0.00019 -0.00016 -0.00034 -0.00003 -0.00013 0.00028 0.00029 -0.00004 -0.00033 -0.00008 0.00000 0.00032 0.00044 -0.00035 -0.00019 -0.00022 -0.00015 -0.00023 0.00000 0.00004 0.00016 0.00017 -0.00003 -0.00001 -0.00011 -0.00008 0.00005 0.00018 0.00014 -0.00003 0.00023 -0.00009 -0.00057 0.00034 0.00009 0.00043 -0.00025 -0.00021 0.00043 -0.00048 0.00130 0.00189 0.00113 0.00171 0.00122 0.00180 0.00009 -0.00030 -0.00019 -0.00058 -0.00026 -0.00065 -0.00002 -0.00020 -0.00013 0.00027 0.00014 0.00030 0.00114 0.00111 0.00083 0.00043 0.00040 0.00012 -0.00071 -0.00047 -0.00070 -0.00021 0.00004 -0.00020 -0.00229 -0.00225 -0.00276 -0.00169 -0.00165 -0.00217 0.00390 0.00380 0.00432 0.00340 0.00330 0.00382 -0.00018 0.00017 -0.00017 0.00005 0.00040 0.00006 -0.00028 0.00007 -0.00027 -0.00025 -0.00017 -0.00037 -0.00006 0.00003 -0.00018 -0.00067 -0.00059 -0.00079 3.07958 3.08161 3.56776 3.58315 2.77572 2.77746 2.81605 2.82188 2.81018 2.81272 2.92335 2.09716 2.08534 2.91968 2.08424 2.09913 2.08252 2.09821 2.09815 2.08254 2.09685 2.08156 2.08872 2.08275 2.09808 2.08852 2.09268 1.99088 1.84178 1.83768 1.99838 1.65701 1.92359 1.94219 1.94172 1.94780 1.90739 1.92110 1.99596 1.85206 1.95728 1.89990 1.92080 1.92305 1.91003 1.84613 1.90386 1.96083 1.93428 1.90959 1.90875 1.94108 1.84730 1.92188 1.92645 1.90864 1.91786 1.93669 1.92249 1.84549 1.91343 1.92682 1.91806 1.98308 1.90490 1.86370 1.91256 1.90231 1.89503 1.90351 1.98581 1.86250 1.91170 1.89494 1.90303 -0.55654 1.62732 -2.88627 -0.70242 1.35360 -2.74573 -2.92112 -0.71544 -0.58165 1.62403 1.32576 -2.75175 1.02043 3.11301 -1.09819 -1.03141 1.09074 -3.12093 -3.00875 1.17666 -0.93938 1.09398 -1.00380 -3.11984 2.99901 0.91765 -1.20181 -1.10346 3.09836 0.97890 1.22756 -0.91252 -2.95784 -0.93466 -3.07473 1.16313 0.77632 -1.36350 2.82017 2.93117 0.79136 -1.30816 -1.02622 -3.07116 1.10012 1.09511 -0.94984 -3.06173 -3.08023 1.15801 -0.95389 1.04511 -1.08234 3.08536 3.10628 0.97883 -1.13666 -1.07074 3.08499 0.96951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000033 0.009886 0.001924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.450193e-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 1 1 1 1 2 2 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 3 4 5 6 9 10 7 8 11 12 9 13 14 10 15 16 17 18 19 20 21 22 23 24 25 26 1.6298 1.6309 1.8877 1.8961 1.4689 1.4699 1.4906 1.4937 1.4871 1.4885 1.5469 1.1097 1.1035 1.5449 1.1029 1.1108 1.102 1.1103 1.1103 1.102 1.1095 1.1015 1.1053 1.1022 1.1102 1.1052 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 9 1 1 7 1 1 11 5 5 5 9 9 13 5 5 5 10 10 15 2 2 2 7 7 17 2 2 2 8 8 19 6 6 6 21 21 22 6 6 6 24 24 25 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 5 6 5 6 6 10 7 8 8 11 12 12 9 13 14 13 14 14 10 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 119.9026 114.05 105.5369 105.2965 114.5045 94.9343 110.2138 111.277 111.2286 111.59 109.2943 110.0903 114.3614 106.1224 112.128 108.8397 110.0561 110.2019 109.4413 105.7755 109.0652 112.3222 110.8462 109.4225 109.3758 111.224 105.8556 110.1158 110.3755 109.3482 109.8753 110.9659 110.1511 105.7449 109.6363 110.3962 109.8861 113.6142 109.1442 106.7691 109.587 109.0271 108.5575 109.0579 113.754 106.7277 109.544 108.5476 109.0635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 6 6 3 3 4 4 5 5 10 10 10 9 9 9 1 1 1 8 8 8 1 1 1 7 7 7 1 1 1 12 12 12 1 1 1 11 11 11 5 5 5 13 13 13 14 14 14 5 5 5 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 8 7 8 7 8 11 12 11 12 11 12 7 17 18 8 19 20 9 13 14 9 13 14 10 15 16 10 15 16 21 22 23 21 22 23 24 25 26 24 25 26 2 17 18 2 17 18 2 17 18 2 19 20 2 19 20 2 19 -31.9617 93.1306 -165.4358 -40.3435 77.4858 -157.4219 -167.3731 -40.9745 -33.3154 93.0832 75.9752 -157.6263 58.4675 178.3735 -62.9146 -59.1109 62.4868 -178.8334 -172.4542 67.3536 -53.8705 62.656 -57.5363 -178.7604 171.8714 52.6041 -68.8188 -63.2118 177.5209 56.0981 70.465 -52.1546 -169.3131 -53.455 -176.0746 66.7668 44.2563 -78.3404 161.3362 167.7492 45.1526 -75.1708 -58.7874 -175.9744 63.0422 62.7422 -54.4447 -175.4282 -176.4678 66.3452 -54.6383 59.8949 -62.0039 176.7995 177.9799 56.0811 -65.1155 -61.3105 176.7907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.14079999999996 AuxInfo=1/0/N:11,12,7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:9.1,10.1/rA:26SOO1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s5;s5;s2s7;s2s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.522386 0.000000 1.445923 5.005768 0.000000 1.446851 5.165554 2.498993 0.000000 1.726898 2.838225 2.605587 2.545591 0.000000 1.729410 5.360994 2.553682 2.617779 2.688705 0.000000 2.718928 2.454026 3.006828 3.887610 1.491574 3.275716 0.000000 2.708637 2.447277 3.442051 2.901387 1.492417 4.026628 2.475581 0.000000 4.055790 1.441516 4.512719 5.005176 2.462455 4.502126 1.538837 2.880927 0.000000 4.044236 1.442142 4.804964 4.301782 2.458314 5.048929 2.883035 1.537759 2.399299 0.000000 2.693019 5.680445 3.876253 3.000611 3.222402 1.484913 4.029285 4.381973 4.896179 5.167861 0.000000 2.685826 6.709578 2.911161 3.400094 4.022171 1.485389 4.460515 5.305761 5.803845 6.448551 2.478516 0.000000 3.046522 2.781469 2.818465 4.237214 2.171631 3.876876 1.114974 2.808462 2.186435 3.356299 4.871301 4.835050 0.000000 2.857362 3.409297 3.089921 4.187784 2.132526 2.814701 1.114136 3.430074 2.183929 3.866518 3.643991 3.865941 1.796504 0.000000 2.830676 3.411165 3.777233 2.444875 2.133537 4.159656 3.431445 1.116390 3.875657 2.190489 4.286991 5.388808 3.823012 4.252098 0.000000 3.050031 2.753960 3.327593 3.289349 2.173803 4.589267 2.800386 1.113979 3.332106 2.179582 5.199529 5.697625 2.675321 3.820905 1.799303 0.000000 4.908603 1.994988 5.129066 5.971043 3.435080 5.285141 2.205775 3.834993 1.104615 3.285187 5.793406 6.469636 2.471910 2.627453 4.886245 4.078116 0.000000 4.344929 2.081720 5.058736 5.197088 2.785815 4.470115 2.201110 3.327972 1.104073 2.688046 4.546773 5.841955 3.113024 2.501710 4.129795 4.041486 1.814264 0.000000 4.321787 2.083895 5.321493 4.480534 2.770889 5.030426 3.315588 2.201790 2.684590 1.103909 4.837931 6.496761 4.050053 4.099679 2.519412 3.110090 3.642860 2.499723 0.000000 4.898164 1.996170 5.560336 4.981876 3.434232 6.054354 3.844306 2.205736 3.285585 1.104546 6.174142 7.419691 4.116243 4.884723 2.627154 2.473068 3.990208 3.641522 1.814160 0.000000 2.988480 6.277046 4.230695 2.755376 3.744246 2.182993 4.809540 4.648690 5.685459 5.540098 1.104047 2.870287 5.590278 4.581307 4.285817 5.452795 6.653944 5.361638 5.188089 6.447783 0.000000 2.896196 4.884632 4.199926 3.218069 2.790890 2.122977 3.592519 3.841959 4.162340 4.357729 1.106095 3.417032 4.576801 3.358343 3.808441 4.796267 5.113403 3.670968 3.888427 5.376618 1.793237 0.000000 3.658551 6.434226 4.679070 4.063769 4.147675 2.129555 4.712090 5.388944 5.494300 6.053236 1.103386 2.681262 5.577756 4.114375 5.355980 6.213922 6.291755 5.025319 5.643903 7.093627 1.786358 1.775089 0.000000 2.804322 6.757868 2.448180 3.712227 4.177969 2.131951 4.402999 5.421716 5.861307 6.632627 3.430475 1.108558 4.523524 3.829519 5.633902 5.607526 6.406342 6.088656 6.852868 7.559555 3.859582 4.239370 3.706719 0.000000 3.082136 7.408154 3.384122 3.333890 4.609392 2.185007 5.292828 5.725346 6.633816 6.964671 2.786113 1.102119 5.654054 4.828172 5.602884 6.108951 7.380407 6.654063 6.985220 7.875186 2.742809 3.831582 3.027798 1.794536 0.000000 3.634468 7.263550 3.871349 4.401352 4.735877 2.121364 4.978909 6.116695 6.205616 7.114596 2.756293 1.104325 5.431761 4.188728 6.257570 6.581689 6.789186 6.120025 7.064976 8.141113 3.289800 3.691451 2.498088 1.776798 1.784820 0.000000 1.5628596 0.5305330 0.5051616 -14.03627 -9.95256 -9.95239 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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 -88.33960 -18.76588 -18.75749 -18.75667 -14.03790 -14.03627 -9.95256 -9.95239 -9.94382 -9.94286 -9.93454 -9.93421 -7.93974 -5.95950 -5.95701 -5.95537 -1.10277 -0.97465 -0.95911 -0.87585 -0.86329 -0.71827 -0.68661 -0.66212 -0.63140 -0.60866 -0.55738 -0.51178 -0.50660 -0.46568 -0.44137 -0.43774 -0.43110 -0.42940 -0.41879 -0.40645 -0.39895 -0.39028 -0.37933 -0.36699 -0.36638 -0.34267 -0.33316 -0.32847 -0.29661 -0.29218 -0.27208 -0.26461 -0.26018 -0.22543 -0.21505 -0.20646 -0.02888 0.01997 0.04145 0.06089 0.06850 0.07755 0.08627 0.09377 0.10265 0.10681 0.12052 0.12534 0.13127 0.13694 0.14629 0.15367 0.16260 0.16630 0.16824 0.18372 0.18759 0.19347 0.19950 0.19976 0.20526 0.20825 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-0.5395 -3.2959 1.7977 3.7928 -79.2640 -81.0189 -82.1115 8.9860 -0.4654 0.9120 1.5342 -0.2208 -1.3134 8.9860 -0.4654 0.9120 -38.0414 -7.6222 12.7627 26.6547 -8.3214 11.6399 19.5927 -9.7457 -0.3913 7.3092 -2219.7037 -569.3495 -456.9950 60.7478 42.0187 8.6022 -13.4114 -12.2058 0.7748 -426.1129 -423.0565 -169.1794 10.1837 -3.7902 6.7799 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 0 180.14079999999996 AuxInfo=1/0/N:11,12,7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:9.1,10.1/rA:26SOO1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s5;s5;s2s7;s2s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.664889 0.000000 1.629848 5.288939 0.000000 1.630902 5.386568 2.822506 0.000000 1.887723 2.847112 2.954255 2.801382 0.000000 1.896086 5.449543 2.811956 2.969875 2.788256 0.000000 2.797786 2.489076 3.194122 4.099640 1.490614 3.328334 0.000000 2.799421 2.484384 3.734400 3.040971 1.493736 4.132968 2.468152 0.000000 4.155979 1.468882 4.724862 5.226126 2.428021 4.517870 1.546860 2.888114 0.000000 4.151117 1.469868 5.095789 4.456998 2.423352 5.116181 2.887299 1.544875 2.410424 0.000000 2.769474 5.792501 4.088082 3.174673 3.275566 1.487105 4.134325 4.426465 4.987928 5.213770 0.000000 2.783816 6.777659 3.032058 3.726865 4.117917 1.488480 4.474229 5.412751 5.786179 6.513961 2.500634 0.000000 3.079840 2.775188 2.954719 4.376174 2.167854 3.965800 1.109724 2.737908 2.191264 3.308821 4.968881 4.895202 0.000000 2.903359 3.439197 3.184350 4.402888 2.121790 2.822885 1.103503 3.415266 2.188475 3.868496 3.774524 3.819848 1.806762 0.000000 2.897233 3.441180 4.055324 2.523375 2.126949 4.273006 3.415634 1.102906 3.879002 2.194472 4.310621 5.518835 3.737154 4.233284 0.000000 3.098571 2.748688 3.562483 3.395824 2.173816 4.691854 2.731306 1.110784 3.288322 2.182142 5.233094 5.802598 2.530524 3.739546 1.806412 0.000000 4.976555 2.063163 5.278889 6.179346 3.400868 5.241991 2.189592 3.864336 1.102037 3.337413 5.845047 6.377240 2.498559 2.573881 4.905759 4.064644 0.000000 4.400373 2.124192 5.235384 5.381665 2.685235 4.392792 2.182564 3.309386 1.110304 2.691289 4.575719 5.738378 3.103155 2.486932 4.110584 3.986213 1.810868 0.000000 4.388442 2.125482 5.577095 4.604108 2.673947 5.018220 3.297953 2.184535 2.688519 1.110286 4.821703 6.487678 3.994013 4.081996 2.508234 3.100068 3.678688 2.490373 0.000000 4.974822 2.062540 5.844620 5.052085 3.398631 6.112350 3.868288 2.188096 3.336277 1.102024 6.174385 7.484271 4.095347 4.901234 2.573386 2.494742 4.115492 3.677511 1.810963 0.000000 3.092436 6.569280 4.407461 2.975804 3.946859 2.182766 4.996258 4.885277 5.912792 5.808151 1.109542 2.776737 5.737027 4.734590 4.535049 5.653438 6.822115 5.546845 5.424017 6.669401 0.000000 2.850489 4.998296 4.359053 3.138598 2.743321 2.121147 3.740910 3.734989 4.339508 4.319923 1.101532 3.435108 4.674406 3.606912 3.606259 4.678556 5.287974 3.839248 3.809131 5.261577 1.806629 0.000000 3.736553 6.372538 4.894625 4.273932 4.086173 2.093232 4.697325 5.327986 5.409738 5.939372 1.105296 2.771781 5.599196 4.142256 5.298726 6.161938 6.160664 4.847978 5.444569 6.944981 1.803440 1.791651 0.000000 2.801304 6.784789 2.425020 3.931413 4.230095 2.121754 4.372523 5.467771 5.810690 6.649181 3.426271 1.102210 4.548811 3.738663 5.689645 5.650985 6.292439 5.961012 6.799977 7.583298 3.728698 4.223828 3.789717 0.000000 3.188199 7.525649 3.529928 3.657908 4.742421 2.186184 5.338688 5.886909 6.653510 7.081569 2.724714 1.110197 5.742199 4.803778 5.794031 6.286492 7.329802 6.578467 7.017869 7.989632 2.537109 3.740250 3.060920 1.807239 0.000000 3.728756 7.252147 3.959280 4.739403 4.775835 2.093792 4.933756 6.173258 6.108833 7.115662 2.842159 1.105183 5.441790 4.094943 6.352636 6.627581 6.597161 5.940284 6.996784 8.143091 3.258446 3.810595 2.666183 1.791999 1.804290 0.000000 1.3799647 0.5060739 0.4810000 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 5460 NPrTT= 26858 LenC2= 5137 LenP2D= 16966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.26D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -968.712205302891 -968.627865385762 0.084339917129 -969.012267968131 -0.384402582369 -969.067000829521 -0.054732861390 -969.205075653368 -0.138074823846 -969.208062581485 -0.002986928117 -969.208824109652 -0.000761528167 -969.208872972853 -0.000048863200 -969.208880694914 -0.000007722061 -969.208883644335 -0.000002949421 -969.208703717605 0.000179926730 -969.208703943782 -0.000000226177 -969.208703937752 0.000000006030 -969.208704067957 -0.000000130206 -969.208704077077 -0.000000009119 -969.208704077516 -0.000000000439 -969.208704077623 -0.000000000107 -969.208704077615 0.000000000008 -969.208704077620 -0.000000000005 -969.208704078 19 9.668742688563e+02 -4.196534801698e+03 1.302587808076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.12269754e-01 -1.29669723e+00 7.07267073e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.042133208 -0.114068173 0.036954142 0.017735782 0.002046426 -0.008286990 -0.029694947 0.035229159 -0.180289750 -0.030544841 0.133962743 0.125181032 0.042708214 -0.019285351 0.005596404 -0.025161298 -0.038637199 0.014688699 -0.007768840 -0.009034270 -0.005830541 -0.004566907 0.011856086 0.012262021 0.001335876 -0.002428013 -0.005492600 0.002292084 0.005353131 -0.000749868 0.009778018 -0.004778162 0.004192451 -0.000732477 -0.003363624 -0.014820645 0.000259061 0.001130255 0.003755205 0.002752112 0.004358202 0.001722391 0.002539458 -0.004855036 -0.005200876 -0.000303465 -0.002952964 -0.000561917 -0.007327187 -0.004357166 -0.000307139 -0.004689288 -0.004130282 0.002027122 -0.003791430 0.000744071 0.005282386 -0.005670346 0.003754447 0.004906510 -0.002290983 0.003981457 -0.000258763 -0.001206112 0.001773477 -0.000542359 -0.000658226 -0.000108968 -0.004581000 0.000851815 0.000257431 0.004195248 -0.001192923 0.004346535 0.004216987 0.003213643 -0.000794214 0.001941851 0.180289750 0.034282355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -969.278199031145 -969.278239380818 -0.000040349673 -969.278182033532 0.000057347286 -969.278254694783 -0.000072661251 -969.278257078548 -0.000002383766 -969.278184859945 0.000072218604 -969.278185069374 -0.000000209429 -969.278184836489 0.000000232885 -969.278185109307 -0.000000272818 -969.278185133346 -0.000000024039 -969.278185135031 -0.000000001686 -969.278185135176 -0.000000000145 -969.278185135275 -0.000000000099 -969.278185135295 -0.000000000020 -969.278185135 14 9.655617857120e+02 -4.124605149937e+03 1.267939668727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 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 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 -88.298523 -18.776001 -18.772621 -18.772398 -14.052134 -14.050534 -9.959300 -9.959217 -9.943919 -9.943810 -9.935659 -9.934323 -7.889188 -5.909135 -5.907841 -5.905989 -0.980054 -0.951278 -0.883695 -0.854919 -0.849946 -0.719374 -0.671288 -0.662104 -0.614529 -0.604626 -0.555514 -0.521563 -0.488607 -0.462597 -0.440485 -0.434506 -0.430617 -0.425908 -0.418981 -0.399614 -0.394520 -0.389614 -0.372729 -0.370728 -0.363988 -0.346687 -0.336698 -0.330422 -0.282802 -0.267795 -0.262761 -0.247919 -0.242326 -0.228178 -0.218855 -0.212401 -0.107853 -0.057187 -0.018138 0.015415 0.046333 0.067318 0.080150 0.087007 0.096902 0.101050 0.109626 0.116555 0.124767 0.139165 0.141292 0.145574 0.159149 0.161591 0.167172 0.174403 0.177649 0.180851 0.191381 0.193536 0.197977 0.205927 0.225888 0.242739 0.249199 0.268717 0.289186 0.302355 0.308165 0.314708 0.323750 0.332201 0.341871 0.346946 0.359286 0.363983 0.368890 0.390510 0.450052 0.467636 0.497604 0.534507 0.541728 0.570458 0.592461 0.616820 0.621547 0.649341 0.685723 0.705707 0.759123 0.760725 0.774719 0.781579 0.788602 0.839306 0.872546 0.883706 0.894999 0.909922 0.924596 0.941488 0.947645 0.971147 1.002747 1.041414 1.045472 1.061900 1.088062 1.091554 1.096642 1.107574 1.114375 1.148558 1.152426 1.175392 1.203195 1.221764 1.289220 1.342168 1.430201 1.475571 1.585013 1.693751 5.089552 5.109978 5.167562 7.337103 22.444411 22.500652 22.531437 22.567715 22.578744 22.628657 31.435294 31.462367 41.427352 41.436877 41.506846 191.566057 121.098172 29.118177 29.118854 29.118862 22.049136 22.048459 15.958615 15.958742 15.957018 15.957202 15.957199 15.957280 18.407597 17.469792 17.475230 17.477753 2.516821 2.398788 2.855181 2.057322 1.870312 1.514132 2.079892 1.648451 1.850771 1.644377 1.897039 1.444292 1.495336 1.856771 1.238159 1.702060 1.130620 1.429044 1.118880 1.673727 1.906469 1.687619 1.283452 1.112753 1.438579 1.217287 1.165104 1.493157 2.209611 2.008327 2.061818 2.299191 2.337771 2.021215 1.930802 2.057676 3.268602 2.953755 3.006863 2.855522 2.110556 1.342708 1.381084 1.446809 1.300351 1.365153 1.394712 1.357776 1.415413 1.671511 1.178114 1.103715 1.345349 1.411475 1.134504 1.344994 1.434514 1.493710 1.484314 1.443468 1.566107 1.324227 1.210275 1.215778 1.427004 1.497884 1.526606 1.325866 2.039806 1.793693 1.595109 2.447357 2.442920 1.878304 1.441559 2.004689 2.507085 2.146313 1.725735 2.383609 2.481680 2.296087 2.471842 2.597239 2.347077 2.359987 2.420760 2.525644 2.447690 2.619070 2.632009 2.682102 2.673164 2.715556 2.674585 2.683425 2.835749 2.931977 2.834032 3.066888 2.888038 2.957210 2.928660 2.992618 2.980942 2.687657 3.014124 2.809401 2.608670 2.645415 2.717339 2.646874 2.727185 2.725524 2.719606 2.788456 2.669057 2.696501 4.033387 4.031306 4.408656 3.270930 4.768943 5.194057 13.879329 13.854778 13.817443 29.709636 57.406011 57.390559 57.410548 57.392904 57.378157 57.389375 80.071228 80.074323 105.854654 105.853104 105.847515 495.327197 9.655617857120D+02 PT1268.800S Sun Dec 3 09:02:32 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O N N C C C C C C H H H H H H H H H H 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-0.02443 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74113 1.22723 0.97932 1.00393 1.16324 0.54265 1.79737 1.79521 1.79591 0.21048 0.20980 0.20828 0.68816 0.67125 0.69559 0.52805 0.42934 0.27410 1.13242 0.85934 0.95053 0.90055 1.14200 1.09065 1.16925 0.38021 0.27187 0.34316 1.13287 0.85889 0.98055 1.01985 1.19218 1.22368 0.84031 0.49194 0.49155 0.29818 1.13287 0.85889 0.98066 1.01894 1.20821 1.00288 1.04473 0.50003 0.37862 0.40352 1.15985 0.83037 0.85773 0.87642 0.82295 0.97275 1.08108 0.19412 0.21516 0.32578 1.15986 0.83039 0.86508 0.83619 1.00479 0.90133 0.96386 0.23073 0.34096 0.14081 1.17432 0.81420 0.73666 0.61689 0.89853 0.88960 0.85103 0.10124 0.14427 0.11244 1.17432 0.81421 0.73579 0.61995 0.82956 0.85272 0.95614 0.05045 0.10006 0.21632 1.17442 0.81416 0.74609 0.60872 0.80764 0.82241 0.95297 0.08438 0.10350 0.18836 1.17442 0.81416 0.74650 0.60732 0.88908 0.86810 0.82569 0.12917 0.13397 0.11068 1.17427 0.81437 0.73604 0.69040 0.97249 0.94606 0.76369 0.22840 0.20333 0.06077 1.17427 0.81438 0.73442 0.69751 0.79215 0.95178 0.93947 0.08608 0.21252 0.19505 0.50832 0.24748 0.50841 0.23977 0.50671 0.22668 0.50941 0.25851 0.51400 0.25607 0.51165 0.28544 0.51137 0.28545 0.51390 0.25482 0.50713 0.25541 0.50791 0.22668 0.50695 0.25706 0.50441 0.21525 0.50903 0.26779 0.50689 0.24905 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O N N C C C C C C H H H H H H H H H H H H H H 1.038980 -0.239995 -0.529994 -0.529354 -0.336202 -0.274009 -0.339192 -0.349520 -0.302649 -0.299082 -0.589823 -0.597622 0.244204 0.251812 0.266609 0.232081 0.229928 0.202917 0.203173 0.231280 0.237466 0.265414 0.235994 0.280335 0.223181 0.244066 0.00000 -9.95594296e-02 -1.46160122e+00 7.50754018e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2531 -3.7150 1.9082 4.1841 -79.7315 -82.2555 -82.3275 10.5298 -0.9751 1.3821 1.7066 -0.8173 -0.8893 10.5298 -0.9751 1.3821 -37.9953 -19.6039 16.3152 28.6065 -10.8971 15.7268 22.2319 -13.1014 -1.0377 7.1231 -2305.3477 -626.4788 -507.6553 86.1191 39.9029 29.0876 -15.2960 -16.4564 0.4883 -448.0924 -442.0735 -186.5466 14.1994 -3.6961 14.5035 0 -969.2781851 7.437E-9 6.746E-5 1.2688414,-0.6076508,-0.6611906,7.8286169,-0.7249642,1.0275936 C01 [X(C6H14N2O3S1)] -0.0995594 -1.4616012 0.750754 @ -0.000095883 0.000036637 -0.000057375 -0.000038857 0.000039265 0.000013559 -0.000021020 -0.000017501 0.000095144 0.000011186 -0.000047845 -0.000017579 0.000286012 0.000038316 -0.000071485 0.000024307 -0.000008923 -0.000029349 -0.000128115 0.000206719 0.000143682 -0.000245125 -0.000203899 -0.000080471 0.000019007 -0.000045183 0.000028227 0.000073300 -0.000042257 0.000018081 0.000057982 -0.000048011 -0.000060258 0.000083459 0.000018517 -0.000045143 0.000004273 0.000015375 -0.000026701 0.000014631 -0.000009209 -0.000021758 0.000012938 0.000023268 0.000023418 0.000021930 0.000037784 0.000021893 0.000019914 0.000049312 -0.000011931 0.000012772 0.000007923 0.000003294 -0.000009491 -0.000010457 -0.000010434 0.000010834 0.000003323 -0.000019113 -0.000016015 -0.000024519 0.000030469 0.000000815 -0.000001811 -0.000005540 -0.000031845 -0.000004802 0.000015790 -0.000007211 0.000007895 0.000029622 -0.000043741 -0.000011887 -0.000012959 -0.000016058 -0.000008026 0.000046921 180.14079999999996 AuxInfo=1/0/N:11,12,7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:9.1,10.1/rA:26SOO1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s5;s5;s2s7;s2s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000223610 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H14N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.14079999999996 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:9.1,10.1/rA:26SOO1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s5;s5;s2s7;s2s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-424.inp" -scrdir="/scratch/" chk=000223610-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 000223610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000352 0.000100 0.074469 0.030009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.992572e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 921.8255707172 156 356 156 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.14079999999996 AuxInfo=1/0/N:11,12,7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:9.1,10.1/rA:26SOO1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s5;s5;s2s7;s2s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.664889 0.000000 1.629848 5.288938 0.000000 1.630902 5.386568 2.822506 0.000000 1.887722 2.847113 2.954254 2.801381 0.000000 1.896086 5.449542 2.811956 2.969875 2.788256 0.000000 2.797786 2.489077 3.194121 4.099639 1.490615 3.328333 0.000000 2.799422 2.484384 3.734400 3.040971 1.493735 4.132968 2.468152 0.000000 4.155979 1.468882 4.724861 5.226125 2.428022 4.517870 1.546861 2.888114 0.000000 4.151117 1.469869 5.095789 4.456998 2.423351 5.116180 2.887299 1.544875 2.410424 0.000000 2.769473 5.792501 4.088082 3.174672 3.275566 1.487104 4.134325 4.426465 4.987927 5.213769 0.000000 2.783815 6.777659 3.032058 3.726865 4.117916 1.488480 4.474228 5.412750 5.786178 6.513960 2.500634 0.000000 3.079840 2.775189 2.954718 4.376174 2.167854 3.965799 1.109723 2.737908 2.191264 3.308821 4.968881 4.895201 0.000000 2.903359 3.439196 3.184350 4.402888 2.121790 2.822885 1.103502 3.415265 2.188475 3.868495 3.774523 3.819848 1.806761 0.000000 2.897234 3.441180 4.055324 2.523375 2.126948 4.273006 3.415634 1.102906 3.879002 2.194472 4.310622 5.518834 3.737154 4.233284 0.000000 3.098571 2.748687 3.562482 3.395824 2.173816 4.691853 2.731306 1.110785 3.288321 2.182142 5.233094 5.802597 2.530524 3.739546 1.806412 0.000000 4.976555 2.063162 5.278888 6.179346 3.400868 5.241991 2.189593 3.864336 1.102037 3.337412 5.845047 6.377240 2.498559 2.573881 4.905758 4.064643 0.000000 4.400372 2.124191 5.235383 5.381664 2.685235 4.392791 2.182563 3.309386 1.110304 2.691288 4.575719 5.738377 3.103154 2.486931 4.110583 3.986212 1.810868 0.000000 4.388443 2.125482 5.577096 4.604108 2.673948 5.018220 3.297954 2.184535 2.688519 1.110286 4.821703 6.487678 3.994014 4.081996 2.508235 3.100069 3.678688 2.490373 0.000000 4.974822 2.062540 5.844619 5.052085 3.398631 6.112350 3.868288 2.188096 3.336276 1.102024 6.174385 7.484271 4.095347 4.901233 2.573386 2.494743 4.115492 3.677510 1.810963 0.000000 3.092436 6.569281 4.407461 2.975804 3.946859 2.182767 4.996259 4.885278 5.912793 5.808150 1.109542 2.776737 5.737027 4.734591 4.535050 5.653438 6.822115 5.546845 5.424018 6.669401 0.000000 2.850488 4.998296 4.359053 3.138597 2.743321 2.121147 3.740910 3.734989 4.339507 4.319922 1.101532 3.435107 4.674405 3.606912 3.606260 4.678556 5.287974 3.839248 3.809131 5.261576 1.806629 0.000000 3.736552 6.372538 4.894624 4.273931 4.086173 2.093231 4.697325 5.327986 5.409737 5.939371 1.105295 2.771780 5.599195 4.142256 5.298726 6.161938 6.160664 4.847977 5.444569 6.944981 1.803440 1.791652 0.000000 2.801304 6.784789 2.425021 3.931413 4.230095 2.121754 4.372523 5.467771 5.810691 6.649181 3.426270 1.102210 4.548811 3.738664 5.689645 5.650985 6.292440 5.961011 6.799977 7.583298 3.728698 4.223828 3.789716 0.000000 3.188198 7.525649 3.529928 3.657908 4.742420 2.186185 5.338687 5.886909 6.653510 7.081568 2.724714 1.110197 5.742198 4.803778 5.794031 6.286492 7.329802 6.578466 7.017869 7.989631 2.537109 3.740250 3.060920 1.807238 0.000000 3.728756 7.252147 3.959280 4.739403 4.775835 2.093792 4.933755 6.173258 6.108833 7.115662 2.842160 1.105183 5.441789 4.094944 6.352636 6.627581 6.597161 5.940284 6.996785 8.143091 3.258446 3.810595 2.666183 1.791998 1.804290 0.000000 C6H14N2O3S 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 0 180.14079999999996 AuxInfo=1/0/N:11,12,7,8,9,10,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:9.1,10.1/rA:26SOO1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s5;s5;s2s7;s2s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3799650 0.5060739 0.4810001 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= 5460 NPrTT= 26858 LenC2= 5137 LenP2D= 16966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.26D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -968.734013363366 -968.852700394835 -0.118687031469 -967.848184151134 1.004516243701 -968.854233907370 -1.006049756236 -969.187001263288 -0.332767355919 -969.139387449138 0.047613814151 -969.187599014316 -0.048211565178 -969.259609085418 -0.072010071102 -969.276898468580 -0.017289383162 -969.278042239745 -0.001143771165 -969.278119896313 -0.000077656568 -969.278141242061 -0.000021345748 -969.278146755796 -0.000005513735 -969.278140921361 0.000005834435 -969.278140921414 -0.000000000053 -969.278140881651 0.000000039763 -969.278141196496 -0.000000314845 -969.278141220634 -0.000000024138 -969.278141221599 -0.000000000965 -969.278141222024 -0.000000000425 -969.278141222023 0.000000000000 -969.278141222039 -0.000000000015 -969.278141222 22 9.655620489061e+02 -4.124605554823e+03 1.267939793977e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930954. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.68D-15 1.23D-09 XBig12= 2.56D+02 9.34D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.68D-15 1.23D-09 XBig12= 2.04D+02 4.58D+00. 78 vectors produced by pass 2 Test12= 6.68D-15 1.23D-09 XBig12= 6.05D-01 1.89D-01. 78 vectors produced by pass 3 Test12= 6.68D-15 1.23D-09 XBig12= 3.12D-04 3.34D-03. 44 vectors produced by pass 4 Test12= 6.68D-15 1.23D-09 XBig12= 2.98D-08 1.66D-05. 6 vectors produced by pass 5 Test12= 6.68D-15 1.23D-09 XBig12= 1.76D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 6.68D-15 1.23D-09 XBig12= 3.19D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 365 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.764 5.443 110.464 0.671 1.735 102.822 239.163 0.144 246.321 12.480 8.424 231.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1077.100S Sun Dec 3 09:09:32 2017 -88.29852 -18.77598 -18.77261 -18.77241 -14.05213 -14.05054 -9.95929 -9.95921 -9.94391 -9.94381 -9.93566 -9.93432 -7.88919 -5.90913 -5.90784 -5.90599 -0.98005 -0.95127 -0.88369 -0.85492 -0.84994 -0.71938 -0.67129 -0.66210 -0.61453 -0.60463 -0.55551 -0.52156 -0.48860 -0.46259 -0.44049 -0.43451 -0.43061 -0.42590 -0.41898 -0.39961 -0.39452 -0.38962 -0.37274 -0.37073 -0.36399 -0.34669 -0.33670 -0.33042 -0.28280 -0.26780 -0.26276 -0.24792 -0.24233 -0.22818 -0.21886 -0.21240 -0.10785 -0.05719 -0.01814 0.01540 0.04634 0.06731 0.08014 0.08700 0.09690 0.10105 0.10963 0.11656 0.12477 0.13916 0.14131 0.14557 0.15915 0.16158 0.16714 0.17440 0.17764 0.18085 0.19138 0.19353 0.19798 0.20592 0.22586 0.24274 0.24918 0.26869 0.28919 0.30236 0.30817 0.31471 0.32375 0.33220 0.34189 0.34702 0.35925 0.36401 0.36890 0.39050 0.45005 0.46762 0.49759 0.53449 0.54171 0.57051 0.59247 0.61686 0.62152 0.64936 0.68570 0.70570 0.75912 0.76072 0.77472 0.78157 0.78860 0.83933 0.87254 0.88371 0.89500 0.90993 0.92460 0.94151 0.94765 0.97115 1.00273 1.04140 1.04548 1.06189 1.08806 1.09154 1.09663 1.10758 1.11438 1.14856 1.15243 1.17542 1.20319 1.22176 1.28921 1.34217 1.43019 1.47555 1.58498 1.69374 5.08957 5.11000 5.16757 7.33712 22.44441 22.50065 22.53144 22.56771 22.57875 22.62866 31.43529 31.46236 41.42735 41.43688 41.50686 191.56606 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O N N C C C C C C H H H H H H H H H H H H H H 1.038889 -0.240015 -0.530031 -0.529269 -0.336139 -0.273927 -0.339450 -0.349031 -0.302510 -0.299310 -0.589918 -0.597647 0.244205 0.251875 0.266529 0.231955 0.229941 0.202862 0.203192 0.231307 0.237455 0.265441 0.235993 0.280328 0.223190 0.244084 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O N N C C C C C C 1.038889 -0.240015 -0.530031 -0.529269 -0.336139 -0.273927 0.156630 0.149454 0.130293 0.135190 0.148971 0.149954 0.00000 -9.02975551e-02 -1.33107038e+00 9.64139041e-01 1.45763577e+02 5.44318175e+00 1.10463764e+02 6.70879006e-01 1.73452749e+00 1.02822473e+02 -16.7979 -13.0426 -0.0011 0.0021 0.0022 8.2626 38.7983 60.1750 73.8853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3632 60.0035 73.7631 116.3203 160.4356 181.5758 191.1496 198.2362 220.5632 234.8701 250.4042 271.6347 306.1648 324.2654 382.8173 388.0256 410.1563 421.9973 454.9924 482.9846 546.5904 628.5121 791.2401 808.6685 832.9675 840.9853 852.9204 890.4603 937.6369 988.0646 1008.9359 1026.0803 1048.9038 1059.9608 1078.6027 1102.0145 1113.9937 1120.5870 1155.1675 1182.5926 1205.4451 1235.9463 1261.1395 1272.7905 1315.0157 1335.5273 1341.1793 1364.7867 1405.7511 1418.4059 1442.2152 1449.1575 1450.0106 1451.6409 1462.7455 1465.7906 1466.7013 1479.5627 2948.4815 2956.4875 2959.4202 2965.8911 2972.6455 2975.3935 3051.4571 3054.9417 3076.2192 3082.4820 3090.5623 3093.0199 3103.1401 3108.9022 3.3723 3.8585 3.1369 4.9200 3.0841 3.5727 1.1733 5.6892 1.5395 1.9197 3.2428 3.5606 4.5008 2.9772 2.9617 4.7873 2.7487 4.2796 3.0335 5.8130 8.1587 2.0659 4.1816 12.3978 3.9482 1.5954 4.3709 2.4070 11.9099 2.7037 1.5292 2.1000 4.0693 2.1930 1.2280 2.0990 1.4281 4.6016 3.9919 1.0649 1.6629 1.3043 1.2619 1.2013 1.2501 1.2117 1.2505 1.2453 1.1270 1.1373 1.0791 1.0506 1.0819 1.0827 1.0489 1.0722 1.0621 1.0536 1.0396 1.0391 1.0670 1.0673 1.0642 1.0621 1.0952 1.0954 1.0980 1.0965 1.0978 1.0996 1.0990 1.0993 0.0029 0.0082 0.0101 0.0392 0.0468 0.0694 0.0253 0.1317 0.0441 0.0624 0.1198 0.1548 0.2486 0.1844 0.2557 0.4247 0.2724 0.4490 0.3700 0.7989 1.4361 0.4808 1.5424 4.7768 1.6140 0.6648 1.8735 1.1245 6.1692 1.5551 0.9171 1.3027 2.6378 1.4517 0.8417 1.5019 1.0442 3.4045 3.1385 0.8775 1.4237 1.1739 1.1825 1.1466 1.2737 1.2734 1.3253 1.3666 1.3122 1.3482 1.3225 1.2999 1.3402 1.3442 1.3223 1.3573 1.3461 1.3589 5.3251 5.3513 5.5057 5.5314 5.5409 5.5402 6.0085 6.0234 6.1217 6.1386 6.1779 6.1982 6.2350 6.2603 1.2839 0.8442 0.5471 3.1149 4.3828 4.6831 0.9322 14.7644 1.8098 2.5050 18.5481 5.2291 6.2209 8.7133 2.9266 7.9943 1.3528 16.7647 3.5682 35.1527 79.8997 7.5444 7.0392 72.0999 66.4979 2.3923 37.6558 4.4720 88.5322 23.1498 2.7199 12.2944 55.6467 3.1537 0.2791 31.5275 15.3823 0.5437 11.9305 1.5363 13.3511 45.7110 9.3606 22.7266 0.3345 2.8483 8.0965 5.3098 23.3481 2.5548 2.0962 10.4890 31.0780 4.5826 1.5991 13.2990 15.8279 23.6492 65.7915 65.0674 36.6673 37.0139 39.4439 70.8076 13.6659 19.4020 12.2258 8.2837 21.8207 25.9848 1.7993 7.5214 16 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.03 0.05 -0.02 -0.05 -0.05 0.01 0.12 0.04 -0.01 -0.01 0.11 0.00 0.04 0.03 0.03 -0.02 -0.03 -0.06 -0.09 0.13 0.03 0.03 -0.15 -0.05 -0.05 0.14 0.06 0.08 -0.15 -0.08 -0.04 -0.04 0.09 -0.09 -0.14 -0.10 -0.21 0.07 -0.09 -0.08 0.27 0.09 0.12 -0.21 -0.01 -0.08 -0.22 -0.10 -0.15 0.21 -0.02 0.08 0.21 0.11 0.21 -0.08 0.08 0.08 -0.30 -0.17 -0.10 -0.07 -0.12 0.03 0.04 -0.03 -0.07 -0.07 0.16 -0.06 -0.13 0.01 -0.16 -0.18 0.15 -0.12 -0.19 -0.01 0.04 -0.05 -0.04 -0.09 0.16 -0.11 0.08 -0.03 0.00 0.01 0.00 -0.02 0.07 -0.10 0.08 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