Gaussian 09 GINC-KIMIK2103 CBGUSER 000006637 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.16679999999997 0 1 AuxInfo=1/0/N:12,13,6,10,11,7,8,9,5,4,2,3,1/E:(4,5)(6,7)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s5;;s7s9;s8s9;s6;s9;s4;s6;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10986.inp" -scrdir="/scratch/" chk=000006637.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000006637 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 2 3 4 5 6 14 7 8 12 15 16 10 17 11 18 10 11 13 19 20 21 22 23 24 25 26 1.4574 1.4569 1.7092 1.7459 1.4699 1.0276 1.3949 1.395 1.5194 1.0949 1.0943 1.3949 1.0863 1.395 1.0864 1.3948 1.3948 1.4915 1.0868 1.0868 1.095 1.095 1.0941 1.0952 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 1 1 7 4 4 4 12 12 15 5 5 10 5 5 11 10 10 11 7 7 9 8 8 9 6 6 6 21 21 22 9 9 9 24 24 25 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 6 14 14 7 8 8 12 15 16 15 16 16 10 17 17 11 18 18 11 13 13 9 19 19 9 20 20 21 22 23 22 23 23 24 25 26 25 26 26 119.2923 108.6296 108.7793 108.6086 107.7784 102.4515 119.868 118.2109 115.9578 119.9757 120.0266 119.9978 111.1847 108.7993 110.5718 109.4151 108.41 108.4111 120.0093 121.2884 118.7021 119.9913 121.2784 118.7286 120.0086 120.0043 119.9871 119.9914 119.3214 120.687 120.0016 119.3174 120.6806 110.8378 110.8934 110.5124 107.7446 108.4044 108.3467 111.1393 111.1529 110.0628 106.9897 108.7055 108.6898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 14 14 14 1 1 8 8 1 1 7 7 4 4 4 15 15 15 16 16 16 5 5 17 17 5 5 18 18 11 11 13 13 10 10 13 13 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 13 6 14 6 14 6 14 7 8 7 8 7 8 12 15 16 12 15 16 10 17 10 17 11 18 11 18 21 22 23 21 22 23 21 22 23 9 19 9 19 9 20 9 20 7 19 7 19 8 20 8 20 24 25 26 24 25 26 -54.9835 153.2701 173.8456 22.0992 59.9992 -91.7472 24.8683 -155.1169 155.5398 -24.4455 -90.0053 90.0095 148.5904 -90.8439 28.1107 -59.0518 61.5139 -179.5315 -179.979 0.1788 0.0062 -179.8359 179.9813 -0.4931 -0.0039 179.5217 -60.0988 59.528 179.6966 179.6993 -60.6738 59.4948 61.6486 -178.7245 -58.556 -0.0051 -179.8467 179.8411 -0.0005 0.0005 179.7808 -179.5371 0.2432 0.0017 179.8411 -179.9764 -0.137 0.0006 -179.7767 179.9787 0.2014 -149.3518 -30.3049 90.1662 30.6701 149.717 -89.8119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29231 LenC2= 5464 LenP2D= 18054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.14D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00444 0.00547 0.00629 0.00880 0.01086 0.01633 0.01780 0.02133 0.02156 0.02157 0.02159 0.02161 0.02168 0.02276 0.05016 0.05622 0.05695 0.05780 0.07105 0.07305 0.08597 0.09588 0.09733 0.10677 0.12707 0.13971 0.14974 0.15898 0.15971 0.15989 0.15999 0.15999 0.16000 0.16005 0.16062 0.16259 0.16773 0.18448 0.20942 0.21678 0.22002 0.22834 0.23469 0.24935 0.24999 0.25397 0.28937 0.30519 0.33628 0.34206 0.34220 0.34238 0.34257 0.34275 0.34330 0.34516 0.34949 0.35181 0.35191 0.35234 0.35336 0.39000 0.42289 0.42413 0.44056 0.46403 0.46477 0.46834 0.48559 0.51227 0.89790 RFO step: Lambda=-5.71008666D-09. 1 2 0.00087155 0.00000047 0.00000531 0.00000530 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 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 3.06972 3.07068 3.47861 3.59000 2.80165 1.95423 2.65383 2.65454 2.91156 2.10377 2.08686 2.66982 2.06930 2.66872 2.06970 2.68423 2.68546 2.86790 2.07138 2.07147 2.08336 2.08968 2.08856 2.08573 2.08556 2.09256 2.16858 1.83150 1.86288 1.82373 1.87154 1.89245 2.02636 1.88050 2.02826 2.06714 2.06404 2.15174 1.89364 1.97392 1.86484 1.92442 1.91745 1.88840 2.05586 2.10089 2.12577 2.05585 2.10132 2.12531 2.07141 2.10631 2.10545 2.11558 2.08176 2.08579 2.11565 2.08185 2.08563 1.92259 1.94771 1.91792 1.89102 1.90038 1.88313 1.94742 1.94728 1.93445 1.88714 1.87184 1.87226 -0.88315 3.09073 3.09423 0.78492 1.10247 -1.20683 0.37730 -2.74040 2.73558 -0.38211 -1.58753 1.57796 2.90436 -1.23800 0.83788 -1.13994 1.00088 3.07676 -3.13705 -0.03410 -0.02064 3.08231 3.13511 0.03314 0.01865 -3.08331 -1.00827 1.09298 -3.10199 3.10437 -1.07757 1.01064 1.02459 3.12584 -1.06913 0.00313 3.13301 -3.09924 0.03064 0.00090 -3.12943 3.10228 -0.02804 0.01507 -3.11478 -3.12318 0.03015 -0.01715 3.11315 3.12111 -0.03178 -2.62029 -0.50721 1.57806 0.52471 2.63779 -1.56013 0.00000 0.00000 -0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00060 0.00013 -0.00010 -0.00009 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00008 -0.00003 0.00000 -0.00002 -0.00006 0.00054 0.00051 0.00056 -0.00002 -0.00002 0.00005 0.00008 -0.00007 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00101 -0.00087 0.00094 -0.00094 0.00098 -0.00090 -0.00001 -0.00004 -0.00001 -0.00005 -0.00005 -0.00009 -0.00110 -0.00109 -0.00115 0.00092 0.00093 0.00087 -0.00004 -0.00005 0.00000 -0.00002 0.00005 0.00004 0.00002 0.00000 0.00010 0.00010 0.00011 0.00014 0.00014 0.00015 0.00013 0.00013 0.00014 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00014 -0.00015 -0.00015 -0.00016 -0.00017 -0.00017 -0.00001 0.00000 -0.00010 0.00007 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00003 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00004 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 0.00003 0.00003 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00005 0.00005 0.00004 0.00004 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00004 -0.00001 0.00000 0.00003 0.00000 0.00004 -0.00003 0.00000 -0.00028 -0.00029 -0.00029 -0.00024 -0.00025 -0.00025 0.00002 0.00001 -0.00070 0.00020 -0.00012 -0.00010 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00002 0.00001 -0.00003 -0.00002 0.00059 0.00057 0.00061 -0.00002 -0.00003 0.00005 0.00009 -0.00007 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00102 -0.00091 0.00097 -0.00096 0.00101 -0.00092 -0.00002 -0.00005 -0.00003 -0.00006 -0.00005 -0.00008 -0.00113 -0.00113 -0.00119 0.00095 0.00095 0.00089 -0.00005 -0.00004 -0.00002 -0.00001 0.00004 0.00004 0.00001 0.00001 0.00013 0.00013 0.00013 0.00016 0.00016 0.00016 0.00018 0.00018 0.00018 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00042 -0.00043 -0.00044 -0.00040 -0.00042 -0.00042 3.06974 3.07068 3.47791 3.59020 2.80153 1.95413 2.65381 2.65451 2.91155 2.10376 2.08686 2.66983 2.06930 2.66873 2.06970 2.68422 2.68546 2.86791 2.07138 2.07147 2.08337 2.08968 2.08856 2.08572 2.08556 2.09256 2.16860 1.83155 1.86286 1.82374 1.87151 1.89243 2.02695 1.88107 2.02887 2.06712 2.06402 2.15179 1.89373 1.97385 1.86484 1.92440 1.91745 1.88839 2.05583 2.10090 2.12578 2.05582 2.10133 2.12532 2.07143 2.10630 2.10545 2.11557 2.08177 2.08578 2.11564 2.08186 2.08562 1.92259 1.94769 1.91794 1.89102 1.90037 1.88313 1.94743 1.94728 1.93446 1.88712 1.87185 1.87225 -0.88213 3.08982 3.09520 0.78397 1.10349 -1.20775 0.37728 -2.74045 2.73555 -0.38218 -1.58758 1.57788 2.90323 -1.23912 0.83669 -1.13900 1.00183 3.07765 -3.13710 -0.03415 -0.02066 3.08230 3.13515 0.03319 0.01866 -3.08330 -1.00814 1.09310 -3.10187 3.10453 -1.07741 1.01081 1.02477 3.12602 -1.06895 0.00315 3.13302 -3.09922 0.03064 0.00090 -3.12944 3.10229 -0.02805 0.01506 -3.11478 -3.12318 0.03017 -0.01715 3.11317 3.12109 -0.03178 -2.62070 -0.50764 1.57763 0.52431 2.63737 -1.56055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.004355 0.000871 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.711125e-09 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 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 2 3 4 5 6 14 7 8 12 15 16 10 17 11 18 10 11 13 19 20 21 22 23 24 25 26 1.6244 1.6249 1.8408 1.8997 1.4826 1.0341 1.4043 1.4047 1.5407 1.1133 1.1043 1.4128 1.095 1.4122 1.0952 1.4204 1.4211 1.5176 1.0961 1.0962 1.1025 1.1058 1.1052 1.1037 1.1036 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 1 1 7 4 4 4 12 12 15 5 5 10 5 5 11 10 10 11 7 7 9 8 8 9 6 6 6 21 21 22 9 9 9 24 24 25 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 6 14 14 7 8 8 12 15 16 15 16 16 10 17 17 11 18 18 11 13 13 9 19 19 9 20 20 21 22 23 22 23 23 24 25 26 25 26 26 124.2507 104.9375 106.7351 104.4921 107.2314 108.4295 116.1019 107.745 116.2107 118.4384 118.2609 123.2855 108.4975 113.0973 106.8476 110.2609 109.8616 108.1972 117.7921 120.372 121.7974 117.7915 120.3969 121.7712 118.6833 120.6828 120.6336 121.2138 119.276 119.5069 121.2179 119.2811 119.4979 110.1562 111.5954 109.8886 108.3472 108.8837 107.8953 111.5789 111.5709 110.8356 108.1251 107.2488 107.2725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 14 14 14 1 1 8 8 1 1 7 7 4 4 4 15 15 15 16 16 16 5 5 17 17 5 5 18 18 11 11 13 13 10 10 13 13 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 6 14 6 14 6 14 7 8 7 8 7 8 12 15 16 12 15 16 10 17 10 17 11 18 11 18 21 22 23 21 22 23 21 22 23 9 19 9 19 9 20 9 20 7 19 7 19 8 20 8 20 24 25 26 24 25 -50.6006 177.086 177.2862 44.9729 63.167 -69.1464 21.6176 -157.0132 156.7373 -21.8935 -90.9586 90.4106 166.4075 -70.932 48.0069 -65.314 57.3465 176.2853 -179.7397 -1.9539 -1.1824 176.6034 179.6285 1.899 1.0688 -176.6607 -57.7694 62.623 -177.7311 177.8671 -61.7405 57.9055 58.7049 179.0973 -61.2568 0.1792 179.5081 -177.5731 1.7557 0.0514 -179.3031 177.7478 -1.6067 0.8637 -178.4637 -178.9451 1.7276 -0.9825 178.3706 178.8263 -1.8206 -150.1313 -29.0608 90.4162 30.0637 151.1342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.16679999999997 AuxInfo=1/0/N:12,13,6,10,11,7,8,9,5,4,2,3,1/E:(4,5)(6,7)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s5;;s7s9;s8s9;s6;s9;s4;s6;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.457369 0.000000 1.456896 2.514780 0.000000 1.709165 2.576158 2.575454 0.000000 1.745884 2.609644 2.593058 2.693721 0.000000 2.753915 3.156075 3.933953 1.469884 3.208886 0.000000 2.725308 2.969541 3.843811 3.485593 1.394878 3.446055 0.000000 2.726059 3.856420 2.945780 3.486340 1.394955 4.148926 2.416039 0.000000 4.535599 5.191038 5.170327 5.180578 2.789715 5.223556 2.415822 2.416050 0.000000 4.023630 4.345887 4.977923 4.684142 2.416089 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74089 1.22759 0.97481 1.00660 1.14888 0.40374 1.79977 1.79921 1.79999 0.20826 0.20817 0.20743 0.75099 0.73905 0.75210 0.45406 0.36310 0.26887 1.13255 0.85904 0.95911 1.01670 1.22448 1.21760 0.96117 0.44127 0.45718 0.27259 1.13255 0.85904 0.95782 1.02123 1.24537 0.99692 1.16361 0.46637 0.30223 0.42045 1.15923 0.83114 0.80967 0.80408 1.18443 0.92763 0.98041 0.49533 0.15910 0.25181 1.17422 0.81389 0.74640 0.53458 0.86127 0.88806 0.92595 -0.04132 0.15708 0.07398 1.17428 0.81435 0.73520 0.59557 0.92660 0.76945 0.95249 0.10581 0.02304 0.19964 1.17435 0.81400 0.75574 0.51163 0.92529 0.81412 0.89056 0.03915 0.12293 0.17088 1.17436 0.81400 0.75462 0.52553 0.91033 0.83103 0.88634 -0.00341 0.20321 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0 0 0 0 0 186.16679999999997 AuxInfo=1/0/N:12,13,6,10,11,7,8,9,5,4,2,3,1/E:(4,5)(6,7)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s5;;s7s9;s8s9;s6;s9;s4;s6;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624424 0.000000 1.624932 2.872342 0.000000 1.840800 2.751155 2.743358 0.000000 1.899746 2.832844 2.842244 3.034581 0.000000 2.826307 3.172051 4.103701 1.482571 3.524965 0.000000 2.849948 3.097098 4.093508 3.817380 1.404345 3.795000 0.000000 2.847700 4.085510 3.107329 3.809742 1.404723 4.494529 2.471988 0.000000 4.703585 5.399741 5.409464 5.571255 2.803856 5.678837 2.468527 2.468639 0.000000 4.163652 4.490765 5.222858 5.044732 2.412139 4.929251 1.412808 2.835132 1.420431 0.000000 4.161626 5.213372 4.499849 5.039391 2.411953 5.480842 2.834991 1.412223 1.421086 2.444339 0.000000 4.159140 4.489755 5.179754 2.453830 4.993297 1.540731 5.302390 5.815823 7.036620 6.356256 6.786766 0.000000 6.221082 6.869144 6.878524 7.022834 4.321338 7.028786 3.858026 3.857565 1.517628 2.553595 2.553534 8.317206 0.000000 2.370309 3.626347 2.796383 1.034136 3.248575 2.149833 4.230264 3.643962 5.575051 5.299877 4.850742 2.785539 6.973885 0.000000 3.181778 3.657861 4.520955 2.175395 3.231151 1.113269 3.296494 4.109422 4.918349 4.207394 4.864773 2.191160 6.168022 2.555347 0.000000 2.887413 2.626638 4.334254 2.089632 3.705902 1.104318 3.718673 4.902368 5.912932 4.945628 5.878325 2.179336 7.273978 3.006627 1.796313 0.000000 2.953567 2.630149 4.409505 3.831644 2.174011 3.574556 1.095026 3.454477 3.468672 2.196692 3.929071 5.067654 4.748620 4.475510 3.226740 3.193226 0.000000 2.950100 4.403755 2.640367 3.818121 2.174792 4.791859 3.454810 1.095238 3.468929 3.929490 2.196066 5.975342 4.748001 3.452210 4.580943 5.303076 4.342757 0.000000 5.020659 5.078594 6.194713 5.834495 3.407651 5.502198 2.170744 3.931160 2.180100 1.096130 3.438636 6.883457 2.757393 6.180136 4.735028 5.384667 2.526116 5.025274 0.000000 5.017960 6.185486 5.087088 5.827037 3.407614 6.363466 3.931035 2.170314 2.180630 3.438498 1.096177 7.580041 2.756898 5.486236 5.747531 6.852158 5.024834 2.525294 4.345629 0.000000 4.344806 4.522428 5.202651 2.685628 5.531198 2.181720 5.934382 6.395013 7.822572 7.108893 7.494212 1.102469 9.171931 3.105419 3.104903 2.510754 5.617095 6.443980 7.660918 8.289095 0.000000 4.554494 5.205915 5.354080 2.748018 5.248460 2.202456 5.714473 5.827417 7.135179 6.655949 6.753337 1.105813 8.359463 2.653893 2.564197 3.109248 5.673722 5.871547 7.263591 7.422861 1.790463 0.000000 4.979553 5.099154 6.150994 3.416908 5.619585 2.180357 5.680414 6.512163 7.411534 6.629964 7.348538 1.105221 8.596322 3.803972 2.513517 2.524592 5.334926 6.802290 7.000919 8.178500 1.796012 1.787576 0.000000 6.710721 7.473988 7.133398 7.608645 4.842242 7.785351 4.614177 4.110056 2.180249 3.425503 2.717790 9.075067 1.103718 7.469063 6.977914 8.080872 5.571489 4.828690 3.746671 2.510772 9.895840 9.051189 9.439577 0.000000 6.711763 7.124180 7.486344 7.607759 4.842418 7.505666 4.107932 4.616544 2.180081 2.714182 3.428672 8.837498 1.103629 7.684690 6.651647 7.606569 4.825510 5.575146 2.504495 3.751182 9.680040 8.990619 9.034605 1.787197 0.000000 6.684421 7.401416 7.407290 7.218937 4.817056 7.088866 4.354568 4.348171 2.173677 3.087371 3.079873 8.245171 1.107336 7.098359 6.127935 7.431041 5.212548 5.202995 3.202983 3.190238 9.179577 8.198677 8.443424 1.780224 1.780422 0.000000 1.1166950 0.3904956 0.3484937 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29231 LenC2= 5394 LenP2D= 17619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.57D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -952.427278271318 -952.396921453568 0.030356817750 -952.807877027504 -0.410955573936 -952.896211290655 -0.088334263151 -952.979160183000 -0.082948892345 -952.983982705588 -0.004822522588 -952.985346392406 -0.001363686818 -952.985601494517 -0.000255102111 -952.985604272417 -0.000002777900 -952.985546166124 0.000058106293 -952.985546223947 -0.000000057823 -952.985546288694 -0.000000064747 -952.985546369178 -0.000000080485 -952.985546380940 -0.000000011762 -952.985546381194 -0.000000000254 -952.985546381229 -0.000000000035 -952.985546381242 -0.000000000013 -952.985546381 17 9.509451474282e+02 -4.124962879165e+03 1.278149249944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 2818572288 MDV= 2726933488 LenX= 2726933488 LenY= 2726906151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52595398e+00 2.09195474e+00 -1.02339631e+00 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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030799718 0.086034505 -0.051600213 0.048994141 0.012278000 0.158158501 0.015279593 -0.142677567 -0.089970829 0.025469270 0.025287739 -0.019189223 -0.045522637 0.015033422 0.001021341 0.000736570 -0.001333023 -0.003729697 0.005388810 0.007270022 0.009919152 0.002601029 -0.006508775 -0.012454212 -0.015537065 0.003796604 0.000741854 0.005464434 0.002324594 0.005223372 0.004966131 -0.004818277 -0.005437965 0.005930892 -0.001480948 -0.000915152 -0.008347570 -0.001041472 0.001994832 -0.001047139 -0.005763762 0.004481255 -0.009266011 0.008077545 -0.000845178 -0.002027442 -0.004313512 0.006253164 0.005698011 -0.001976332 0.004932577 0.005004751 -0.005783645 -0.001634050 -0.003256700 0.003099054 0.003735826 -0.004371336 -0.001562061 -0.003600820 0.003792430 -0.002824019 0.002637274 0.001881884 0.001185978 -0.007022372 -0.000620864 0.007196437 0.001216289 -0.004016550 -0.001826789 -0.004496287 -0.002623518 0.003659977 0.004233433 -0.003771396 0.006666302 -0.003652875 0.158158501 0.030566247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -953.049529825764 -953.049541144557 -0.000011318792 -953.049537768691 0.000003375866 -953.049541695030 -0.000003926339 -953.049541828371 -0.000000133341 -953.049541840730 -0.000000012360 -953.049541845957 -0.000000005227 -953.049541846605 -0.000000000648 -953.049541846665 -0.000000000060 -953.049541846645 0.000000000020 -953.049541847 10 9.492573350553e+02 -4.040663983480e+03 1.237360868984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 2818572288 MDV= 2726933488 LenX= 2726933488 LenY= 2726906151 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.301534 -18.762046 -18.761787 -14.030691 -9.960167 -9.945374 -9.943796 -9.939391 -9.938982 -9.932381 -9.932207 -9.912072 -9.900352 -7.892308 -5.912116 -5.910458 -5.909607 -0.975458 -0.880682 -0.834685 -0.811443 -0.735198 -0.705661 -0.690402 -0.657302 -0.609051 -0.579309 -0.568362 -0.544489 -0.499656 -0.456474 -0.448865 -0.443284 -0.429172 -0.411545 -0.405727 -0.404333 -0.394468 -0.387099 -0.360983 -0.357861 -0.346528 -0.340874 -0.339336 -0.326904 -0.321763 -0.259215 -0.255732 -0.251253 -0.238387 -0.237700 -0.235527 -0.218959 -0.082114 -0.076375 -0.066889 -0.016422 0.000379 0.018132 0.058966 0.072365 0.079188 0.091665 0.095322 0.103220 0.119513 0.133236 0.137450 0.142761 0.145832 0.157798 0.158801 0.164182 0.170237 0.178239 0.186601 0.190083 0.201455 0.228493 0.244840 0.245523 0.267563 0.271031 0.274279 0.282333 0.299042 0.305141 0.318943 0.324794 0.331946 0.339971 0.347199 0.365419 0.376422 0.381410 0.392220 0.396627 0.400907 0.410342 0.412137 0.449685 0.464057 0.472303 0.494405 0.499992 0.532674 0.576669 0.590890 0.598338 0.605612 0.617059 0.632825 0.644023 0.669335 0.704222 0.706889 0.727459 0.774362 0.790805 0.806932 0.816365 0.868481 0.877480 0.890025 0.902514 0.906820 0.949216 0.956148 0.977455 0.992499 0.997427 1.014874 1.028783 1.064431 1.067436 1.072730 1.083731 1.128628 1.150504 1.195950 1.228051 1.251764 1.297943 1.363960 1.428488 1.436773 1.542240 5.060484 5.086633 5.135277 7.377520 22.267293 22.499697 22.508155 22.547663 22.590878 22.617900 22.632175 22.678869 22.755145 31.427821 41.442502 41.448535 191.619073 121.098351 29.118777 29.118842 22.047571 15.953489 15.956796 15.959542 15.954549 15.954687 15.954976 15.955054 15.955976 15.957143 18.407742 17.469457 17.476455 17.477379 2.557198 2.841539 1.963553 1.516869 1.655126 1.621700 1.695083 1.679092 2.245702 1.459029 1.429501 1.583766 1.413959 1.731231 1.402270 1.266805 1.678540 1.473338 1.314140 1.178673 0.938337 2.282044 1.196680 1.360999 1.137503 1.477305 1.163815 1.354457 1.116588 1.754220 1.174495 1.773831 2.254143 2.318047 2.085188 1.717116 2.369084 2.743586 1.379595 2.652621 2.810901 2.801362 1.299968 1.664372 1.175776 1.192482 1.206227 1.203534 1.120862 1.276750 1.320990 1.144401 1.298098 1.185274 1.102867 1.073564 1.048705 1.314523 0.938132 1.212819 1.180684 1.385347 1.337246 1.130798 1.457379 1.216511 1.323565 1.283359 1.552726 1.494974 1.454508 2.019876 1.424012 2.187736 2.114349 1.903632 1.640913 1.900681 2.227128 2.421596 1.859815 2.103296 1.702583 2.431345 2.093673 1.711601 2.045810 2.427497 2.444017 2.333425 2.547089 3.412146 2.484359 2.284549 2.258082 1.967024 2.465536 2.569957 2.544694 2.227674 2.689002 2.523642 2.727505 2.622279 2.874037 2.811933 3.031476 2.896700 2.920333 2.947904 2.989619 3.091853 3.057192 2.930110 3.006104 2.894770 2.586549 2.658075 2.630289 2.683647 2.609057 2.582912 2.700301 2.915502 2.542796 3.004237 3.323069 3.065614 4.743908 4.596809 13.862612 13.825885 13.878903 29.748703 57.408424 57.407915 57.412275 57.408069 57.402436 57.380465 57.383741 57.396198 57.383302 80.074918 105.855152 105.853406 495.389367 9.492573350553D+02 PT1941.100S 2017-04-14T11:37:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O N C C C C C C C C C H H H H H H H H H H H H H 1.146490 -0.541700 -0.565603 -0.602844 -0.134100 -0.296429 -0.218650 -0.242308 0.478067 -0.401288 -0.380770 -0.659017 -0.804103 0.328327 0.220069 0.246527 0.276401 0.279395 0.249817 0.249726 0.245679 0.205963 0.216639 0.230968 0.230841 0.241902 0.00000 -9.94537 -9.94380 -9.93939 -9.93898 -9.93238 -9.93221 -9.91207 -9.90035 -7.89231 -5.91212 -5.91046 -5.90961 -0.97546 -0.88068 -0.83468 -0.81144 -0.73520 -0.70566 -0.69040 -0.65730 -0.60905 -0.57931 -0.56836 -0.54449 -0.49966 -0.45647 -0.44887 -0.44328 -0.42917 -0.41155 -0.40573 -0.40433 -0.39447 -0.38710 -0.36098 -0.35786 -0.34653 -0.34087 -0.33934 -0.32690 -0.32176 -0.25921 -0.25573 -0.25125 -0.23839 -0.23770 -0.23553 -0.21896 -0.08211 -0.07637 -0.06689 -0.01642 0.00038 0.01813 0.05897 0.07236 0.07919 0.09167 0.09532 0.10322 0.11951 0.13324 0.13745 0.14276 0.14583 0.15780 0.15880 0.16418 0.17024 0.17824 0.18660 0.19008 0.20145 0.22849 0.24484 0.24552 0.26756 0.27103 0.27428 0.28233 0.29904 0.30514 0.31894 0.32479 0.33195 0.33997 0.34720 0.36542 0.37642 0.38141 0.39222 0.39663 0.40091 0.41034 0.41214 0.44969 0.46406 0.47230 0.49440 0.49999 0.53267 0.57667 0.59089 0.59834 0.60561 0.61706 0.63282 0.64402 0.66934 0.70422 0.70689 0.72746 0.77436 0.79080 0.80693 0.81637 0.86848 0.87748 0.89002 0.90251 0.90682 0.94922 0.95615 0.97746 0.99250 0.99743 1.01487 1.02878 1.06443 1.06744 1.07273 1.08373 1.12863 1.15050 1.19595 1.22805 1.25176 1.29794 1.36396 1.42849 1.43677 1.54224 5.06048 5.08663 5.13528 7.37752 22.26729 22.49970 22.50815 22.54766 22.59088 22.61790 22.63218 22.67887 22.75515 31.42782 41.44250 41.44853 191.61907 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.30153 -18.76205 -18.76179 -14.03069 -9.96017 -9.94537 -9.94380 -9.93939 -9.93898 -9.93238 -9.93221 -9.91207 -9.90035 -7.89231 -5.91212 -5.91046 -5.90961 -0.97546 -0.88068 -0.83468 -0.81144 -0.73520 -0.70566 -0.69040 -0.65730 -0.60905 -0.57931 -0.56836 -0.54449 -0.49966 -0.45647 -0.44887 -0.44328 -0.42917 -0.41155 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60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 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5.6674 -6.5292 0.8618 9.9367 -3.9279 3.9005 -96.3779 33.3153 -19.1768 -24.7555 39.7813 -16.9587 -25.9997 9.0299 2.5102 -6.7202 -3060.1508 -937.7000 -470.0667 19.0698 5.5050 35.2945 -5.5179 -36.9053 33.0036 -680.8606 -604.0092 -223.5776 21.3352 9.8637 8.6060 0 -953.0495418 3.875E-9 9.945E-6 4.213567,-4.8542678,0.6407009,7.387662,-2.9202816,2.8999522 C01 [X(C9H13N1O2S1)] -1.8373146 2.1923257 -1.0099452 @ 0.000050409 -0.000010053 -0.000001499 0.000001895 0.000002450 0.000002232 -0.000001225 0.000003187 0.000006978 -0.000030322 -0.000004718 0.000004705 -0.000049236 0.000016272 -0.000008632 0.000009001 0.000007853 0.000001371 0.000012288 -0.000003288 0.000001510 0.000016649 -0.000004244 0.000006715 0.000007781 -0.000005696 0.000001772 -0.000005100 0.000005348 -0.000002390 -0.000008721 -0.000002410 0.000003689 -0.000005256 0.000003081 -0.000005171 -0.000001131 0.000000092 -0.000001741 0.000006988 -0.000003468 -0.000003458 0.000001729 -0.000000746 -0.000004068 -0.000001219 0.000004008 -0.000004670 -0.000000494 0.000002901 -0.000001083 -0.000000806 -0.000001557 0.000003392 0.000000091 0.000000606 -0.000001144 0.000000470 -0.000003014 0.000004337 0.000000007 0.000002877 -0.000003938 -0.000002279 0.000000152 -0.000001994 0.000000169 0.000000352 -0.000004292 0.000000507 -0.000002135 0.000002637 -0.000001523 -0.000004561 0.000001127 -0.000000671 -0.000003289 0.000003616 186.16679999999997 AuxInfo=1/0/N:12,13,6,10,11,7,8,9,5,4,2,3,1/E:(4,5)(6,7)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s5;;s7s9;s8s9;s6;s9;s4;s6;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000006637 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H13NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.16679999999997 0 1 AuxInfo=1/0/N:12,13,6,10,11,7,8,9,5,4,2,3,1/E:(4,5)(6,7)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s5;;s7s9;s8s9;s6;s9;s4;s6;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27619.inp" -scrdir="/scratch/" chk=000006637-Freq.chk nprocshared=4 mem=3GB #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 000006637 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000056 0.000013 0.050226 0.011935 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.901197e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 900.9962395052 164 376 164 53 53 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 0 186.16679999999997 AuxInfo=1/0/N:12,13,6,10,11,7,8,9,5,4,2,3,1/E:(4,5)(6,7)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s5;;s7s9;s8s9;s6;s9;s4;s6;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624425 0.000000 1.624932 2.872342 0.000000 1.840799 2.751155 2.743358 0.000000 1.899746 2.832844 2.842245 3.034581 0.000000 2.826307 3.172052 4.103701 1.482571 3.524965 0.000000 2.849948 3.097098 4.093509 3.817379 1.404345 3.795000 0.000000 2.847699 4.085510 3.107330 3.809741 1.404722 4.494528 2.471988 0.000000 4.703584 5.399740 5.409465 5.571254 2.803856 5.678836 2.468527 2.468638 0.000000 4.163652 4.490765 5.222859 5.044732 2.412139 4.929251 1.412808 2.835132 1.420431 0.000000 4.161626 5.213373 4.499850 5.039392 2.411953 5.480842 2.834991 1.412224 1.421085 2.444339 0.000000 4.159140 4.489755 5.179754 2.453830 4.993298 1.540731 5.302390 5.815823 7.036620 6.356257 6.786766 0.000000 6.221082 6.869143 6.878524 7.022833 4.321338 7.028785 3.858025 3.857564 1.517628 2.553594 2.553534 8.317207 0.000000 2.370309 3.626348 2.796383 1.034136 3.248575 2.149833 4.230264 3.643962 5.575051 5.299878 4.850742 2.785540 6.973884 0.000000 3.181778 3.657861 4.520956 2.175395 3.231151 1.113268 3.296494 4.109421 4.918349 4.207395 4.864773 2.191161 6.168022 2.555347 0.000000 2.887413 2.626637 4.334254 2.089632 3.705902 1.104318 3.718673 4.902368 5.912931 4.945628 5.878325 2.179336 7.273978 3.006627 1.796312 0.000000 2.953566 2.630148 4.409505 3.831643 2.174011 3.574556 1.095026 3.454476 3.468672 2.196693 3.929071 5.067653 4.748620 4.475510 3.226739 3.193225 0.000000 2.950100 4.403755 2.640368 3.818121 2.174792 4.791859 3.454810 1.095238 3.468928 3.929490 2.196066 5.975342 4.748000 3.452210 4.580943 5.303075 4.342757 0.000000 5.020659 5.078593 6.194714 5.834494 3.407651 5.502197 2.170743 3.931160 2.180100 1.096130 3.438636 6.883457 2.757393 6.180136 4.735028 5.384667 2.526116 5.025274 0.000000 5.017959 6.185486 5.087088 5.827037 3.407614 6.363465 3.931035 2.170314 2.180629 3.438497 1.096176 7.580040 2.756897 5.486236 5.747530 6.852157 5.024834 2.525294 4.345628 0.000000 4.344806 4.522428 5.202652 2.685628 5.531198 2.181720 5.934382 6.395012 7.822572 7.108893 7.494213 1.102468 9.171931 3.105419 3.104902 2.510754 5.617095 6.443980 7.660918 8.289095 0.000000 4.554494 5.205915 5.354080 2.748018 5.248460 2.202456 5.714473 5.827416 7.135179 6.655950 6.753338 1.105813 8.359463 2.653893 2.564197 3.109247 5.673721 5.871547 7.263590 7.422860 1.790463 0.000000 4.979553 5.099154 6.150994 3.416908 5.619586 2.180356 5.680414 6.512162 7.411534 6.629964 7.348538 1.105220 8.596322 3.803973 2.513517 2.524592 5.334926 6.802289 7.000919 8.178500 1.796012 1.787575 0.000000 6.710721 7.473988 7.133399 7.608644 4.842241 7.785350 4.614177 4.110057 2.180250 3.425503 2.717790 9.075067 1.103719 7.469062 6.977914 8.080872 5.571489 4.828689 3.746671 2.510772 9.895840 9.051189 9.439577 0.000000 6.711763 7.124180 7.486344 7.607759 4.842418 7.505666 4.107932 4.616544 2.180081 2.714182 3.428671 8.837498 1.103629 7.684690 6.651647 7.606569 4.825511 5.575146 2.504495 3.751182 9.680040 8.990619 9.034605 1.787197 0.000000 6.684421 7.401417 7.407291 7.218937 4.817056 7.088865 4.354568 4.348171 2.173678 3.087372 3.079874 8.245172 1.107337 7.098359 6.127935 7.431041 5.212548 5.202995 3.202983 3.190237 9.179577 8.198676 8.443424 1.780224 1.780423 0.000000 C9H13NO2S 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 0 186.16679999999997 AuxInfo=1/0/N:12,13,6,10,11,7,8,9,5,4,2,3,1/E:(4,5)(6,7)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:26SO1O1NC3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s5;;s7s9;s8s9;s6;s9;s4;s6;s6;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1166951 0.3904956 0.3484937 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29231 LenC2= 5394 LenP2D= 17619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.57D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -952.452607223578 -952.025931045780 0.426676177798 -952.576116867387 -0.550185821607 -952.672657073809 -0.096540206422 -953.007060246537 -0.334403172728 -953.002916093880 0.004144152657 -953.016036897080 -0.013120803200 -953.049329086195 -0.033292189114 -953.049394032238 -0.000064946044 -953.049520422892 -0.000126390654 -953.049525345827 -0.000004922935 -953.049535772016 -0.000010426189 -953.049534789158 0.000000982858 -953.049536008189 -0.000001219030 -953.049535991507 0.000000016681 -953.049536020028 -0.000000028521 -953.049536022769 -0.000000002741 -953.049536023110 -0.000000000340 -953.049536023119 -0.000000000009 -953.049536023120 -0.000000000002 -953.049536023 20 9.492573431284e+02 -4.040663969557e+03 1.237360850900e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790958. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.26D-15 1.23D-09 XBig12= 3.10D+02 7.06D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.26D-15 1.23D-09 XBig12= 1.25D+02 2.41D+00. 78 vectors produced by pass 2 Test12= 7.26D-15 1.23D-09 XBig12= 3.12D-01 8.22D-02. 78 vectors produced by pass 3 Test12= 7.26D-15 1.23D-09 XBig12= 1.01D-04 1.09D-03. 52 vectors produced by pass 4 Test12= 7.26D-15 1.23D-09 XBig12= 9.15D-09 1.12D-05. 7 vectors produced by pass 5 Test12= 7.26D-15 1.23D-09 XBig12= 9.18D-13 8.41D-08. 3 vectors produced by pass 6 Test12= 7.26D-15 1.23D-09 XBig12= 5.98D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.528 -5.823 117.357 4.483 14.845 116.462 293.055 -20.180 233.613 19.001 62.747 278.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT979.300S 2017-04-14T11:42:08.000+02:00 -88.30154 -18.76205 -18.76179 -14.03069 -9.96017 -9.94537 -9.94380 -9.93939 -9.93898 -9.93238 -9.93221 -9.91207 -9.90035 -7.89231 -5.91212 -5.91046 -5.90961 -0.97546 -0.88068 -0.83469 -0.81144 -0.73520 -0.70566 -0.69040 -0.65730 -0.60905 -0.57931 -0.56836 -0.54449 -0.49966 -0.45647 -0.44887 -0.44328 -0.42917 -0.41155 -0.40573 -0.40433 -0.39447 -0.38710 -0.36098 -0.35786 -0.34653 -0.34087 -0.33934 -0.32690 -0.32176 -0.25921 -0.25573 -0.25125 -0.23839 -0.23770 -0.23553 -0.21896 -0.08211 -0.07637 -0.06689 -0.01642 0.00038 0.01813 0.05897 0.07237 0.07919 0.09167 0.09532 0.10322 0.11951 0.13324 0.13745 0.14276 0.14583 0.15780 0.15880 0.16418 0.17024 0.17824 0.18660 0.19008 0.20146 0.22849 0.24484 0.24552 0.26756 0.27103 0.27428 0.28233 0.29904 0.30514 0.31894 0.32479 0.33195 0.33997 0.34720 0.36542 0.37643 0.38141 0.39222 0.39663 0.40092 0.41034 0.41213 0.44968 0.46406 0.47231 0.49441 0.49999 0.53268 0.57667 0.59089 0.59834 0.60561 0.61706 0.63283 0.64402 0.66934 0.70422 0.70689 0.72746 0.77436 0.79080 0.80693 0.81636 0.86848 0.87748 0.89003 0.90252 0.90682 0.94922 0.95615 0.97746 0.99250 0.99743 1.01488 1.02878 1.06443 1.06744 1.07273 1.08373 1.12863 1.15050 1.19595 1.22805 1.25176 1.29794 1.36396 1.42849 1.43678 1.54224 5.06049 5.08663 5.13527 7.37752 22.26729 22.49970 22.50816 22.54766 22.59088 22.61790 22.63218 22.67887 22.75515 31.42782 41.44250 41.44853 191.61907 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 N C C C C C C C C C H H H H H H H H H H H H H 0.991154 -0.534775 -0.536434 -0.489224 -0.090662 -0.325642 -0.228363 -0.252916 0.449385 -0.374953 -0.361743 -0.651365 -0.798272 0.296959 0.209021 0.259748 0.285262 0.285797 0.244253 0.244422 0.247836 0.207038 0.218372 0.231961 0.231822 0.241319 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N C C C C C C C C C 0.991154 -0.534775 -0.536434 -0.192265 -0.090662 0.143127 0.056899 0.032881 0.449385 -0.130700 -0.117321 0.021880 -0.093169 0.00000 -1.82076966e+00 2.22371237e+00 -9.70579987e-01 1.80527725e+02 -5.82310494e+00 1.17357042e+02 4.48285567e+00 1.48450688e+01 1.16461608e+02 -9.2647 -0.0029 -0.0025 0.0011 4.5495 7.4316 33.3794 35.6722 40.6307 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 33.2565 35.3864 40.6037 73.9157 84.6938 114.5848 140.1048 173.3859 225.8213 242.2889 255.3910 283.6852 293.8724 332.6643 380.0887 406.3195 415.2385 423.2134 448.5704 506.9039 579.8110 621.9335 706.0454 728.2517 776.2011 812.7407 822.8723 829.0158 849.7425 904.1145 952.2887 961.5939 981.1796 991.1087 994.3708 1048.1869 1049.7924 1050.1566 1105.7761 1115.8597 1128.5216 1183.2726 1217.7553 1251.4680 1294.6715 1325.2136 1361.5719 1379.9700 1390.2042 1390.5765 1400.2684 1466.3676 1470.8155 1471.0012 1475.2069 1477.4615 1494.5604 1592.8005 1594.7713 2929.0135 2980.5318 2987.4478 3053.3148 3063.1410 3082.1162 3093.1800 3107.6801 3133.3832 3134.8415 3156.5407 3160.4729 3414.3158 3.5668 1.0775 3.3031 1.7351 4.2901 4.3966 5.6411 4.6959 7.5000 1.3005 4.6512 3.7587 4.6468 3.3317 3.6988 2.8870 5.7731 3.0199 5.8730 3.0966 5.9855 6.9568 3.1663 1.9360 4.6290 2.5325 1.3546 1.6440 1.2424 1.9453 8.3034 1.2992 1.3862 1.4362 5.3511 3.2391 1.6620 2.5467 1.8380 1.3045 1.6525 1.1502 2.9439 1.2057 1.2677 1.1850 1.2625 6.2866 1.9560 1.5119 1.2198 1.0446 1.1672 2.1107 1.0574 1.0410 1.0830 6.9136 6.0116 1.0684 1.0392 1.0361 1.0926 1.0945 1.0988 1.1001 1.1005 1.0887 1.0890 1.0956 1.0967 1.0760 0.0023 0.0008 0.0032 0.0056 0.0181 0.0340 0.0652 0.0832 0.2253 0.0450 0.1787 0.1782 0.2364 0.2172 0.3148 0.2808 0.5865 0.3187 0.6963 0.4688 1.1856 1.5854 0.9300 0.6049 1.6432 0.9856 0.5404 0.6657 0.5286 0.9369 4.4365 0.7078 0.7863 0.8312 3.1174 2.0967 1.0791 1.6548 1.3241 0.9570 1.2399 0.9489 2.5721 1.1126 1.2520 1.2261 1.3790 7.0535 2.2273 1.7225 1.4091 1.3234 1.4876 2.6909 1.3559 1.3389 1.4254 10.3342 9.0081 5.4005 5.4390 5.4485 6.0014 6.0508 6.1501 6.2014 6.2620 6.2975 6.3053 6.4319 6.4543 7.3901 0.7770 0.5562 0.6456 1.4958 2.4167 2.6524 3.1371 1.7257 6.5666 0.3547 5.3752 1.9291 6.3930 13.9054 9.0433 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