Gaussian 09 GINC-KIMIK2069 CBGUSER 000100063 EM64L-G09RevD.01 26-Jul-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 212.18419999999992 0 1 AuxInfo=1/0/N:11,12,6,14,15,7,8,10,9,13,4,5,2,3,1/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,8.3,10.3,12.2,14.1/rA:29SOO1NN2CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s6;s1;s4s8;s6;s10;s10;s2s3s9;s5s11;s5s12;s6;s6;s7;s7;s8;s8;s9;s11;s12;s4;s4;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3089.inp" -scrdir="/scratch/" chk=000100063.chk nprocshared=4 mem=3GB #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 000100063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 32 16 16 14 14 12 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 14 15 7 8 13 29 13 9 25 26 14 15 7 10 16 17 18 19 9 20 21 13 22 11 12 14 23 15 24 27 28 1.8066 1.8215 1.357 0.9809 1.2255 1.4643 1.0195 1.0194 1.352 1.352 1.5302 1.5093 1.0989 1.0989 1.0958 1.0958 1.5297 1.0958 1.0963 1.5173 1.097 1.3815 1.3813 1.3854 1.0841 1.3856 1.0841 1.085 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 9 9 25 14 7 7 7 10 10 16 1 1 1 6 6 18 1 1 1 9 9 20 4 4 4 8 8 13 6 6 11 10 10 14 10 10 15 2 2 3 5 5 11 5 5 12 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 29 25 26 26 15 10 16 17 16 17 17 6 18 19 18 19 19 9 20 21 20 21 21 8 13 22 13 22 22 11 12 12 14 23 23 15 24 24 3 9 9 11 27 27 12 28 28 98.1685 111.9035 109.5736 109.5866 106.1258 116.3585 114.4021 109.7885 109.81 108.6301 108.5301 105.2718 112.7142 108.6352 108.7202 109.5228 109.5701 107.5389 111.9576 108.3808 107.9257 110.0749 110.2515 108.1386 110.0121 107.5293 108.2632 112.2632 109.6691 109.0009 119.4771 119.4709 121.052 117.2499 122.1583 120.5916 117.2496 122.1718 120.5785 122.8197 113.7971 123.3621 124.0459 115.1618 120.7923 124.0442 115.1704 120.7854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 8 8 8 7 7 7 29 29 25 25 25 26 26 26 15 15 14 14 10 10 10 16 16 16 17 17 17 7 7 16 16 17 17 1 1 1 20 20 20 21 21 21 4 4 8 8 22 22 6 6 12 12 6 6 11 11 10 10 23 23 10 10 24 24 1 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 8 8 8 13 13 9 9 9 9 9 9 14 14 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 6 18 19 9 20 21 3 9 8 13 22 8 13 22 11 27 12 28 1 18 19 1 18 19 1 18 19 11 12 11 12 11 12 4 13 22 4 13 22 4 13 22 2 3 2 3 2 3 14 23 14 23 15 24 15 24 5 27 5 27 5 28 5 28 -179.9966 58.4371 -58.3109 -177.1181 61.2839 -55.6062 0.5834 178.961 173.7226 -63.7378 53.8938 57.6567 -179.8037 -62.1721 -0.002 179.9591 -0.0026 -179.9591 -179.0919 -58.0301 59.705 58.494 179.5557 -62.7092 -56.7922 64.2695 -177.9954 -90.0231 89.9924 33.0191 -146.9655 146.9827 -33.0018 178.9609 59.2603 -62.0678 -60.4203 179.8791 58.551 58.7973 -60.9033 177.7685 117.7991 -63.8334 -121.063 57.3045 0.6475 179.015 -179.9878 0.1493 -0.0035 -179.8664 179.9837 -0.1443 -0.0006 179.8714 0.0049 -179.954 179.8701 -0.0888 0.0039 179.958 -179.8703 0.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37484 LenC2= 6379 LenP2D= 20449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.62D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00226 0.00322 0.00436 0.00530 0.00921 0.01604 0.01721 0.02215 0.02243 0.02285 0.02299 0.02309 0.02326 0.02361 0.02529 0.02712 0.04301 0.04437 0.04845 0.04929 0.05168 0.05482 0.05578 0.05737 0.06719 0.07045 0.09072 0.10709 0.11773 0.12576 0.13752 0.14244 0.15285 0.15433 0.15787 0.15990 0.16010 0.16098 0.16264 0.17294 0.18624 0.19537 0.21243 0.22032 0.22253 0.23078 0.23885 0.24080 0.24490 0.25226 0.25767 0.26697 0.29802 0.30988 0.31627 0.32895 0.33764 0.33869 0.33944 0.34155 0.34199 0.34238 0.34846 0.35393 0.35487 0.35505 0.35648 0.38806 0.43810 0.44120 0.44513 0.46446 0.48028 0.49656 0.50785 0.51218 0.52696 0.53896 0.54230 0.93250 RFO step: Lambda=-4.53266300D-08. 1 2 0.00061144 0.00000028 0.00000023 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.59674 3.57845 2.64736 1.88132 2.35889 2.79441 1.93565 1.93468 2.58210 2.58688 2.92413 2.87512 2.08924 2.08679 2.07943 2.08386 2.91846 2.08541 2.08115 2.89256 2.11270 2.67791 2.68414 2.67255 2.07139 2.66765 2.07024 2.07188 2.07182 1.79481 1.91739 1.99150 1.98388 1.97549 2.03378 1.93610 1.91254 1.88663 1.92925 1.92087 1.87702 1.95506 1.86289 1.86114 1.92757 1.94381 1.91036 1.99609 1.82382 1.90692 1.89822 1.94342 1.88900 1.91244 1.87551 1.98925 1.95348 1.88474 1.84893 2.13164 2.10516 2.04612 2.08622 2.10400 2.09296 2.08285 2.09751 2.10282 2.12525 1.92440 2.23353 2.15714 2.01922 2.10682 2.16026 2.01640 2.10653 2.00269 -0.10909 -2.14983 -1.68784 2.52187 0.50365 0.01864 -3.12515 -2.95408 -0.82788 1.21515 1.02804 -3.12895 -1.08592 0.00016 -3.13943 -0.00066 3.13991 -3.07342 -0.99946 1.12706 1.07481 -3.13442 -1.00790 -0.96594 1.10801 -3.04865 -1.82545 1.29080 0.29977 -2.86716 2.37063 -0.79630 -2.75626 1.44819 -0.58030 -0.72532 -2.80407 1.45063 1.35472 -0.72402 -2.75251 0.95533 -2.18863 3.05574 -0.08822 -1.17737 1.96185 3.12009 -0.02677 0.00302 3.13935 -3.12094 0.02378 -0.00348 3.14124 -0.00141 3.13808 -3.13777 0.00172 0.00240 -3.13812 3.14086 0.00034 0.00004 0.00000 -0.00002 0.00000 0.00001 0.00007 0.00001 0.00002 -0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00022 0.00003 0.00004 -0.00004 0.00004 -0.00009 -0.00006 0.00002 -0.00003 0.00002 0.00003 -0.00004 0.00002 0.00000 0.00001 -0.00008 -0.00003 0.00006 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00026 -0.00020 -0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00004 0.00003 0.00007 -0.00014 0.00003 -0.00006 0.00014 0.00013 -0.00012 -0.00011 0.00002 0.00006 0.00002 0.00004 -0.00003 -0.00003 -0.00009 0.00001 -0.00004 -0.00001 0.00018 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00006 0.00006 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00024 0.00013 0.00028 -0.00102 -0.00099 -0.00100 0.00003 0.00024 -0.00021 -0.00034 -0.00017 0.00028 0.00015 0.00031 0.00005 0.00013 -0.00004 0.00011 0.00075 0.00079 0.00083 0.00082 0.00086 0.00090 0.00077 0.00081 0.00085 -0.00019 -0.00020 -0.00026 -0.00027 -0.00018 -0.00019 -0.00039 -0.00022 -0.00041 -0.00041 -0.00025 -0.00043 -0.00041 -0.00025 -0.00043 0.00040 0.00062 0.00027 0.00050 0.00034 0.00057 -0.00003 0.00001 -0.00002 0.00002 0.00005 0.00013 0.00004 0.00012 -0.00002 -0.00010 -0.00006 -0.00014 -0.00001 -0.00016 -0.00009 -0.00025 0.00007 -0.00002 -0.00003 0.00000 0.00002 0.00010 0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00016 -0.00002 -0.00013 -0.00013 -0.00010 0.00000 -0.00006 0.00003 0.00006 -0.00001 0.00001 -0.00003 0.00000 -0.00004 -0.00004 0.00007 -0.00001 0.00001 -0.00001 0.00012 -0.00007 -0.00001 -0.00001 -0.00002 0.00001 0.00008 -0.00005 0.00000 0.00001 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00015 -0.00021 -0.00018 0.00008 0.00002 0.00001 -0.00003 -0.00016 0.00047 0.00052 0.00048 0.00087 0.00093 0.00088 0.00009 -0.00026 0.00016 -0.00019 -0.00029 -0.00029 -0.00023 -0.00027 -0.00027 -0.00020 -0.00028 -0.00028 -0.00022 0.00066 0.00050 0.00065 0.00049 0.00062 0.00046 0.00079 0.00068 0.00075 0.00093 0.00081 0.00088 0.00089 0.00078 0.00085 -0.00053 -0.00067 -0.00047 -0.00061 -0.00049 -0.00063 0.00002 -0.00005 0.00017 0.00010 0.00020 0.00012 0.00005 -0.00003 -0.00026 0.00011 -0.00019 0.00017 -0.00023 0.00014 -0.00015 0.00022 0.00024 -0.00003 -0.00004 0.00000 0.00001 0.00032 0.00006 0.00006 -0.00006 0.00006 -0.00011 -0.00007 0.00002 -0.00002 0.00003 0.00004 -0.00003 0.00000 0.00001 -0.00003 -0.00007 -0.00003 0.00006 0.00004 0.00001 -0.00006 0.00001 0.00000 0.00000 -0.00015 -0.00001 -0.00040 -0.00034 -0.00011 0.00000 -0.00005 -0.00001 0.00004 -0.00004 0.00004 0.00004 -0.00014 -0.00001 -0.00011 0.00022 0.00012 -0.00010 -0.00012 0.00014 0.00000 0.00001 0.00003 -0.00005 -0.00003 -0.00001 -0.00004 -0.00004 0.00000 0.00012 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00007 0.00005 0.00001 0.00005 -0.00007 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00010 -0.00008 0.00009 -0.00094 -0.00097 -0.00099 0.00000 0.00008 0.00026 0.00019 0.00031 0.00115 0.00108 0.00120 0.00014 -0.00013 0.00012 -0.00008 0.00045 0.00050 0.00060 0.00055 0.00059 0.00070 0.00049 0.00053 0.00063 0.00047 0.00030 0.00039 0.00022 0.00044 0.00027 0.00040 0.00046 0.00034 0.00051 0.00057 0.00045 0.00048 0.00053 0.00041 -0.00014 -0.00005 -0.00020 -0.00011 -0.00015 -0.00007 -0.00001 -0.00004 0.00015 0.00012 0.00025 0.00025 0.00009 0.00009 -0.00028 0.00001 -0.00025 0.00003 -0.00024 -0.00002 -0.00024 -0.00003 3.59698 3.57842 2.64732 1.88131 2.35889 2.79473 1.93571 1.93474 2.58204 2.58693 2.92402 2.87506 2.08926 2.08677 2.07946 2.08389 2.91843 2.08541 2.08116 2.89253 2.11263 2.67787 2.68419 2.67258 2.07141 2.66759 2.07025 2.07188 2.07181 1.79466 1.91738 1.99111 1.98355 1.97538 2.03378 1.93605 1.91253 1.88667 1.92921 1.92090 1.87706 1.95492 1.86288 1.86103 1.92778 1.94393 1.91025 1.99597 1.82396 1.90691 1.89822 1.94345 1.88895 1.91242 1.87550 1.98921 1.95344 1.88474 1.84905 2.13167 2.10516 2.04609 2.08624 2.10399 2.09295 2.08287 2.09744 2.10287 2.12526 1.92446 2.23347 2.15714 2.01925 2.10679 2.16025 2.01637 2.10657 2.00279 -0.10917 -2.14974 -1.68878 2.52090 0.50266 0.01863 -3.12508 -2.95382 -0.82769 1.21546 1.02918 -3.12787 -1.08473 0.00030 -3.13956 -0.00054 3.13982 -3.07296 -0.99897 1.12766 1.07536 -3.13383 -1.00720 -0.96546 1.10854 -3.04802 -1.82498 1.29111 0.30015 -2.86694 2.37107 -0.79603 -2.75585 1.44865 -0.57996 -0.72481 -2.80350 1.45108 1.35520 -0.72349 -2.75210 0.95520 -2.18868 3.05555 -0.08833 -1.17752 1.96179 3.12007 -0.02681 0.00317 3.13947 -3.12069 0.02403 -0.00339 3.14134 -0.00169 3.13808 -3.13802 0.00175 0.00217 -3.13814 3.14062 0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000012 0.002187 0.000612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.843481e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 14 15 7 8 13 29 13 9 25 26 14 15 7 10 16 17 18 19 9 20 21 13 22 11 12 14 23 15 24 27 28 1.9033 1.8936 1.4009 0.9956 1.2483 1.4787 1.0243 1.0238 1.3664 1.3689 1.5474 1.5214 1.1056 1.1043 1.1004 1.1027 1.5444 1.1035 1.1013 1.5307 1.118 1.4171 1.4204 1.4143 1.0961 1.4117 1.0955 1.0964 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 13 9 9 25 14 7 7 7 10 10 16 1 1 1 6 6 18 1 1 1 9 9 20 4 4 4 8 8 13 6 6 11 10 10 14 10 10 15 2 2 3 5 5 11 5 5 12 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 29 25 26 26 15 10 16 17 16 17 17 6 18 19 18 19 19 9 20 21 20 21 21 8 13 22 13 22 22 11 12 12 14 23 23 15 24 24 3 9 9 11 27 27 12 28 28 102.8349 109.8582 114.1047 113.6681 113.1873 116.5272 110.9306 109.5806 108.096 110.5377 110.0576 107.5452 112.0167 106.7355 106.6355 110.4415 111.372 109.4553 114.3675 104.4972 109.2583 108.7598 111.3497 108.2317 109.5749 107.4586 113.9758 111.926 107.9877 105.9362 122.1341 120.6169 117.2339 119.5315 120.5501 119.9177 119.3385 120.1784 120.4829 121.7678 110.2602 127.9719 123.595 115.6929 120.712 123.7735 115.5311 120.6954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 8 8 7 7 7 29 29 25 25 25 26 26 26 15 15 14 14 10 10 10 16 16 16 17 17 17 7 7 16 16 17 17 1 1 1 20 20 20 21 21 21 4 4 8 8 22 22 6 6 12 12 6 6 11 11 10 10 23 23 10 10 24 1 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 7 7 7 8 8 8 13 13 9 9 9 9 9 9 14 14 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 6 18 19 9 20 21 3 9 8 13 22 8 13 22 11 27 12 28 1 18 19 1 18 19 1 18 19 11 12 11 12 11 12 4 13 22 4 13 22 4 13 22 2 3 2 3 2 3 14 23 14 23 15 24 15 24 5 27 5 27 5 28 5 114.7455 -6.2502 -123.1761 -96.706 144.4925 28.8571 1.0678 -179.0581 -169.2562 -47.4338 69.6229 58.9022 -179.2754 -62.2187 0.0089 -179.8761 -0.038 179.9034 -176.0938 -57.265 64.5758 61.5819 -179.5893 -57.7485 -55.3444 63.4844 -174.6748 -104.5906 73.9577 17.1754 -164.2764 135.8273 -45.6245 -157.9218 82.975 -33.2487 -41.558 -160.6611 83.1151 77.6198 -41.4834 -157.7072 54.7366 -125.3991 175.0813 -5.0544 -67.4583 112.4059 178.7678 -1.5339 0.1729 179.8713 -178.8166 1.3627 -0.1992 179.98 -0.0808 179.7986 -179.7811 0.0984 0.1377 -179.8008 179.958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.18419999999992 AuxInfo=1/0/N:11,12,6,14,15,7,8,10,9,13,4,5,2,3,1/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,8.3,10.3,12.2,14.1/rA:29SOO1NN2CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s6;s1;s4s8;s6;s10;s10;s2s3s9;s5s11;s5s12;s6;s6;s7;s7;s8;s8;s9;s11;s12;s4;s4;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.695639 0.000000 3.692771 2.268452 0.000000 4.092571 3.374548 2.943741 0.000000 6.856605 10.444947 9.655240 10.014684 0.000000 2.782129 6.338236 6.032178 6.620452 4.286342 0.000000 1.806565 5.421820 4.922868 5.184470 5.112312 1.530242 0.000000 1.821460 3.514615 3.027160 2.453014 7.703070 4.170002 2.741620 0.000000 2.782363 2.409386 2.418509 1.464274 9.203471 5.473372 4.159533 1.529732 0.000000 4.168569 7.762108 7.225488 7.714839 2.777040 1.509302 2.554995 5.288383 6.711337 0.000000 4.971597 8.657183 8.263181 8.356205 2.417624 2.497711 3.368895 5.976189 7.418768 1.381494 0.000000 4.958372 8.337026 7.500316 8.319399 2.417736 2.497438 3.368380 5.967951 7.382546 1.381264 2.405199 0.000000 3.187558 1.356974 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AuxInfo=1/0/N:11,12,6,14,15,7,8,10,9,13,4,5,2,3,1/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,8.3,10.3,12.2,14.1/rA:29SOO1NN2CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s6;s1;s4s8;s6;s10;s10;s2s3s9;s5s11;s5s12;s6;s6;s7;s7;s8;s8;s9;s11;s12;s4;s4;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.809273 0.000000 3.612286 2.315618 0.000000 4.162870 2.761391 3.476606 0.000000 6.989778 7.857693 5.894543 9.264994 0.000000 2.867950 5.050516 3.327597 5.853867 4.391548 0.000000 1.903313 5.082094 3.170200 5.173431 5.133929 1.547383 0.000000 1.893635 3.775268 2.912067 2.470236 7.694552 4.014681 2.968119 0.000000 2.895549 2.406380 2.500471 1.478737 8.051257 4.413203 3.841436 1.544383 0.000000 4.242747 5.810344 3.872184 6.921838 2.870352 1.521449 2.528095 5.177192 5.560449 0.000000 5.212926 7.197593 5.288397 8.273017 2.450633 2.572263 3.521379 6.389508 6.885340 1.417089 0.000000 4.948011 5.465943 3.456323 6.830049 2.452600 2.556074 3.230062 5.405204 5.624799 1.420384 2.422366 0.000000 3.575838 1.400922 1.248269 2.426477 7.063801 4.000697 3.779757 2.548241 1.530676 4.843996 6.245819 4.613281 0.000000 6.499111 8.067145 6.107653 9.306985 1.366388 3.858828 4.702672 7.515313 7.982414 2.446203 1.414250 2.764371 7.183537 0.000000 6.294136 6.631889 4.678606 8.102248 1.368917 3.845117 4.494352 6.729963 6.966603 2.444408 2.760706 1.411657 5.877357 2.326315 0.000000 3.061604 5.778038 4.298232 6.473991 4.900726 1.105577 2.182511 4.570188 5.001230 2.171943 2.688837 3.454497 4.795652 4.091764 4.607747 0.000000 2.981465 4.100662 2.690529 5.235267 4.884389 1.104281 2.162253 3.790260 3.798919 2.164874 3.368225 2.771245 3.217080 4.542228 4.133187 1.782644 0.000000 2.457564 4.655740 2.514222 4.770902 5.028485 2.189657 1.100387 2.761382 3.585915 2.761259 3.925201 2.949042 3.312479 4.888378 4.174609 3.097798 2.524443 0.000000 2.457708 6.164835 4.191052 6.050016 5.141384 2.203195 1.102729 3.691617 4.786734 2.834569 3.436183 3.675305 4.836878 4.563199 4.736147 2.525706 3.091467 1.798660 0.000000 2.418662 4.539657 3.967969 2.566897 8.695220 4.960516 3.812535 1.103550 2.167753 6.169072 7.312599 6.459223 3.466025 8.465280 7.767371 5.391995 4.801757 3.691245 4.349528 0.000000 2.484833 4.000747 2.677434 2.887526 7.233350 4.083266 2.885453 1.101297 2.199177 4.981255 6.205647 5.002513 2.687170 7.191580 6.223789 4.819726 3.980367 2.312780 3.520013 1.786376 0.000000 2.858686 2.682326 3.117681 2.186354 8.329270 4.378769 4.052696 2.168278 1.117994 5.679350 6.932343 5.943685 2.128991 8.124668 7.330760 4.753375 3.682302 4.080359 5.004696 2.644642 3.073743 0.000000 5.194722 7.732959 5.923355 8.637770 3.426773 2.804886 3.724899 6.627460 7.203448 2.188316 1.096135 3.428861 6.753550 2.178983 3.855961 2.479710 3.691527 4.380895 3.478958 7.463860 6.575594 7.123412 0.000000 4.696765 4.508346 2.498664 5.945190 3.432032 2.769889 3.206271 4.792392 4.843598 2.186802 3.425386 1.095521 3.699277 3.859275 2.182192 3.814563 2.644469 2.660445 3.885722 5.871952 4.349946 5.269830 4.352917 0.000000 4.979533 2.369364 3.735292 1.024302 9.624762 6.371479 5.881240 3.390386 2.114962 7.375055 8.757615 7.177576 2.590640 9.744853 8.410512 7.010705 5.619354 5.450939 6.829465 3.577985 3.761599 2.604132 9.173588 6.229692 0.000000 4.338967 3.714615 4.378875 1.023789 10.037021 6.424684 5.625941 2.716900 2.109572 7.593940 8.895533 7.623739 3.356634 9.992873 8.923716 6.938384 5.886199 5.329453 6.405375 2.381144 3.275507 2.554267 9.168708 6.796546 1.709720 0.000000 7.336374 9.132061 7.188763 10.341192 2.089996 4.755596 5.584003 8.472542 8.995142 3.446231 2.187695 3.860352 8.246379 1.096392 3.303669 4.808394 5.492934 5.856431 5.307662 9.385178 8.169031 9.094171 2.520919 4.954855 10.799765 10.997268 0.000000 7.011162 6.752105 4.904673 8.328774 2.090370 4.737866 5.269562 7.194219 7.329246 3.445409 3.856600 2.185149 6.118584 3.301984 1.096358 5.585359 4.881811 4.766075 5.574667 8.234486 6.593805 7.793763 4.951343 2.527055 8.557543 9.204196 4.172534 0.000000 5.428441 0.995550 2.399614 3.670189 7.449576 5.172211 5.383566 4.512546 3.282774 5.692079 7.060025 5.157721 1.975154 7.790050 6.191210 5.967010 4.204024 4.886892 6.462852 5.366011 4.578695 3.581650 7.696483 4.173429 3.243086 4.654879 8.859656 6.199166 0.000000 0.9811917 0.2500871 0.2104451 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= 178 178 178 178 178 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37484 LenC2= 6678 LenP2D= 21632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.62D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1046.22337977074 -1046.19323188154 0.030147889200 -1046.41621123146 -0.222979349921 -1046.17381488601 0.242396345447 -1046.49836433637 -0.324549450359 -1046.52847660067 -0.030112264303 -1046.52985753937 -0.001380938695 -1046.52994393701 -0.000086397647 -1046.52995980395 -0.000015866940 -1046.52996284764 -0.000003043681 -1046.52999020943 -0.000027361794 -1046.52999041562 -0.000000206187 -1046.52999038357 0.000000032044 -1046.52999045605 -0.000000072473 -1046.52999046329 -0.000000007247 -1046.52999046351 -0.000000000216 -1046.52999046356 -0.000000000055 -1046.52999046356 0.000000000009 -1046.52999046 18 1.043458966924e+03 -4.514773190442e+03 1.397190136923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05002938e+00 8.06512387e-01 8.55033818e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013560225 -0.016818277 0.036420190 0.010844136 0.011842491 0.028774516 -0.000972203 -0.025938609 -0.027534595 0.003739442 0.007524823 -0.010889828 -0.010941005 0.001202656 -0.004460411 0.002843931 -0.006676702 0.012603248 -0.022382953 0.005201165 -0.015481907 0.005415448 0.003353455 -0.015537868 0.002465874 0.007053107 0.011987963 0.043345766 -0.002703515 0.015369916 -0.004921859 0.011913609 0.003753230 -0.002253295 -0.010207606 -0.008921529 -0.016595946 0.011558259 -0.005042571 -0.018414408 0.013137682 -0.001244389 -0.015360440 -0.009045336 -0.013854834 0.002540331 0.003903816 0.004532228 0.003871513 -0.005249607 -0.000866823 -0.000898109 -0.002393007 -0.006784011 -0.002255392 0.006938611 -0.001360615 0.000759875 0.007767073 -0.000674920 0.003574085 -0.002025496 -0.005869615 -0.004795666 -0.002828649 0.014875531 0.003020644 0.004170521 0.004835675 0.004367865 -0.005508026 -0.000737333 0.011960523 -0.004134409 -0.003027682 -0.006782625 0.008769573 -0.006218906 -0.004893344 0.006454446 0.001882894 -0.003231446 -0.005694834 -0.005029574 0.002389032 -0.011567215 -0.001497982 0.043345766 0.011406188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1046.55624823185 -1046.55626794538 -0.000019713540 -1046.55626745533 0.000000490057 -1046.55626812984 -0.000000674513 -1046.55626815709 -0.000000027244 -1046.55626816473 -0.000000007647 -1046.55626816493 -0.000000000202 -1046.55626816494 -0.000000000010 -1046.55626816493 0.000000000010 -1046.55626816 9 1.042381322218e+03 -4.582597376367e+03 1.431955925352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.076334 -18.834030 -18.792785 -13.995406 -13.991691 -10.060217 -9.968981 -9.935640 -9.931090 -9.929788 -9.928860 -9.925252 -9.911441 -9.907395 -9.906783 -7.677036 -5.700568 -5.695520 -5.686012 -1.041525 -0.961548 -0.856565 -0.831637 -0.754972 -0.726823 -0.689975 -0.685755 -0.653520 -0.611028 -0.566950 -0.562400 -0.535956 -0.524395 -0.481422 -0.457433 -0.454963 -0.447880 -0.439017 -0.425954 -0.413679 -0.400753 -0.395017 -0.381125 -0.376935 -0.366477 -0.365774 -0.354460 -0.350921 -0.335570 -0.330211 -0.313858 -0.302926 -0.297350 -0.268762 -0.259953 -0.244003 -0.234761 -0.199182 -0.196476 -0.191993 -0.077213 -0.056833 -0.044892 0.004760 0.016021 0.016398 0.073735 0.079578 0.086562 0.092471 0.105146 0.108636 0.121122 0.128989 0.132390 0.145099 0.145324 0.152732 0.159039 0.160972 0.168365 0.170668 0.185972 0.199513 0.205281 0.214263 0.220263 0.232305 0.238195 0.251758 0.265951 0.275365 0.284611 0.291960 0.294700 0.310584 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74104 1.22736 0.97771 1.00853 1.06986 0.86371 1.78820 1.80789 1.79899 0.21260 0.20985 0.21147 0.56756 0.81509 0.69862 0.32185 0.88299 0.64409 1.13236 0.85939 0.95277 0.89227 1.20631 0.99300 1.24810 0.43670 0.21125 0.49295 1.13251 0.85916 0.97344 0.86299 1.05149 1.30878 1.02262 0.23157 0.45486 0.34332 1.15928 0.83122 0.82750 0.79317 0.90557 0.96775 1.20865 0.19238 0.19885 0.54572 1.15981 0.83031 0.89486 0.74269 1.07058 0.89236 0.94556 0.13220 0.19817 0.14302 1.17427 0.81415 0.72373 0.67621 0.89273 0.88779 0.89577 0.11348 0.13952 0.16347 1.17439 0.81419 0.72097 0.78664 0.82443 0.89836 0.89894 0.17306 0.20461 0.18529 1.17436 0.81417 0.71865 0.78880 0.85953 0.88355 0.88956 0.18693 0.17628 0.20832 1.17438 0.81411 0.73715 0.55063 0.80252 0.86279 0.92525 0.01921 0.04203 0.16131 1.17446 0.81400 0.76282 0.37707 0.91466 0.80020 0.84703 -0.18386 0.05439 -0.05571 1.17438 0.81404 0.75163 0.55928 0.91504 0.82849 0.87405 -0.01327 0.24152 0.22781 1.17437 0.81401 0.75223 0.56019 0.94971 0.81602 0.85537 0.18104 0.15284 0.08631 1.17473 0.81391 0.81771 0.22864 0.82921 0.85199 0.72617 0.09180 0.07839 0.15975 1.17444 0.81418 0.76903 0.48901 0.96106 0.79292 0.82324 0.16721 0.18309 0.15204 1.17444 0.81416 0.76745 0.50084 0.87130 0.82667 0.87988 0.11316 0.20500 0.18771 0.51272 0.26416 0.50990 0.26028 0.50853 0.19801 0.51171 0.21894 0.50968 0.22985 0.50596 0.21742 0.50725 0.23562 0.51413 0.25229 0.51108 0.21554 0.49439 0.19754 0.50054 0.21751 0.51663 0.24695 0.51675 0.24753 0.47031 0.14512 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O N N C C C C C C C C C C H H H H H H H H H H H H H H 0.152607 -0.425105 -0.240741 -0.630100 -0.009576 -0.481114 -0.680884 -0.700153 -0.089391 0.494924 -0.372950 -0.342079 0.227717 -0.326217 -0.340613 0.223126 0.229821 0.293463 0.269346 0.260461 0.276621 0.257139 0.233578 0.273384 0.308074 0.281948 0.236427 0.235721 0.384568 0.00000 1.82208765e+00 -1.37765632e-01 5.70039124e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6313 -0.3502 1.4489 4.8653 -95.8930 -94.2603 -100.6493 -9.3920 -6.6318 0.0324 1.0412 2.6739 -3.7151 -9.3920 -6.6318 0.0324 144.5586 -102.4089 -12.9787 28.8168 33.6285 59.3523 -7.4650 -28.0405 -18.3137 5.6737 -4864.7931 -1152.4421 -485.7114 -424.4579 -288.2551 -385.0736 -210.6522 -124.5371 -197.8958 -1008.6384 -1014.1034 -278.5120 -55.2089 -68.7336 -125.4157 0 -1046.5562682 3.75E-9 2.368E-5 0.7741239,1.9879776,-2.7621015,-6.9827179,-4.9305742,0.0240854 C01 [X(C10H14N2O2S1)] 1.8220876 -0.1377656 0.5700391 @ 0.000041996 0.000015928 0.000034304 -0.000012147 0.000017231 0.000008144 -0.000001965 -0.000011827 -0.000008807 0.000072676 0.000010947 -0.000075784 -0.000018493 0.000017665 0.000023552 0.000021310 0.000024202 -0.000011213 -0.000060106 -0.000061457 -0.000029457 -0.000005669 -0.000012813 -0.000004113 -0.000074798 -0.000006321 0.000071623 0.000013070 0.000022433 0.000025522 0.000018323 0.000006270 -0.000013717 -0.000035755 -0.000015160 -0.000017893 0.000030863 -0.000018086 0.000013866 -0.000006996 -0.000031832 -0.000019069 0.000041983 0.000006813 -0.000005034 -0.000008773 0.000008401 0.000001207 -0.000004532 0.000006428 0.000004213 0.000006443 0.000010726 -0.000014159 0.000000918 0.000014733 -0.000007922 0.000001496 -0.000001850 -0.000014515 -0.000004576 -0.000003956 -0.000005919 -0.000005346 0.000009684 -0.000013349 -0.000002329 0.000011023 -0.000005806 0.000004771 -0.000007385 0.000007909 -0.000011007 -0.000022463 0.000019933 0.000000280 0.000011603 0.000020610 0.000001572 0.000007964 -0.000003519 -0.000001823 -0.000006953 0.000008105 -0.000001388 -0.000001947 0.000011289 212.18419999999992 AuxInfo=1/0/N:11,12,6,14,15,7,8,10,9,13,4,5,2,3,1/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,8.3,10.3,12.2,14.1/rA:29SOO1NN2CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s6;s1;s4s8;s6;s10;s10;s2s3s9;s5s11;s5s12;s6;s6;s7;s7;s8;s8;s9;s11;s12;s4;s4;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000100063 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H14N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.18419999999992 0 1 AuxInfo=1/0/N:11,12,6,14,15,7,8,10,9,13,4,5,2,3,1/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,8.3,10.3,12.2,14.1/rA:29SOO1NN2CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s6;s1;s4s8;s6;s10;s10;s2s3s9;s5s11;s5s12;s6;s6;s7;s7;s8;s8;s9;s11;s12;s4;s4;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3138.inp" -scrdir="/scratch/" chk=000100063-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 000100063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 32 16 16 14 14 12 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 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 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| 0.000321 0.000083 0.112103 0.031806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.362986e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1061.7038835403 186 428 186 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.18419999999992 AuxInfo=1/0/N:11,12,6,14,15,7,8,10,9,13,4,5,2,3,1/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,8.3,10.3,12.2,14.1/rA:29SOO1NN2CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s6;s1;s4s8;s6;s10;s10;s2s3s9;s5s11;s5s12;s6;s6;s7;s7;s8;s8;s9;s11;s12;s4;s4;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.809273 0.000000 3.612287 2.315617 0.000000 4.162870 2.761390 3.476605 0.000000 6.989778 7.857693 5.894543 9.264994 0.000000 2.867950 5.050515 3.327597 5.853866 4.391548 0.000000 1.903313 5.082093 3.170200 5.173430 5.133929 1.547383 0.000000 1.893635 3.775268 2.912067 2.470237 7.694552 4.014680 2.968119 0.000000 2.895549 2.406379 2.500470 1.478737 8.051257 4.413203 3.841435 1.544384 0.000000 4.242747 5.810343 3.872184 6.921837 2.870352 1.521449 2.528094 5.177191 5.560449 0.000000 5.212927 7.197593 5.288398 8.273017 2.450633 2.572264 3.521379 6.389508 6.885341 1.417089 0.000000 4.948011 5.465942 3.456323 6.830048 2.452600 2.556074 3.230062 5.405203 5.624799 1.420384 2.422366 0.000000 3.575839 1.400921 1.248268 2.426477 7.063801 4.000696 3.779756 2.548242 1.530676 4.843995 6.245819 4.613281 0.000000 6.499111 8.067145 6.107653 9.306985 1.366388 3.858829 4.702672 7.515313 7.982414 2.446204 1.414250 2.764371 7.183537 0.000000 6.294136 6.631889 4.678606 8.102248 1.368917 3.845117 4.494352 6.729963 6.966604 2.444409 2.760705 1.411658 5.877357 2.326315 0.000000 3.061604 5.778037 4.298232 6.473991 4.900727 1.105578 2.182511 4.570188 5.001229 2.171943 2.688837 3.454497 4.795652 4.091765 4.607747 0.000000 2.981465 4.100661 2.690529 5.235267 4.884389 1.104282 2.162253 3.790260 3.798919 2.164874 3.368226 2.771245 3.217080 4.542228 4.133188 1.782644 0.000000 2.457565 4.655739 2.514222 4.770902 5.028484 2.189656 1.100386 2.761382 3.585915 2.761259 3.925201 2.949042 3.312479 4.888378 4.174609 3.097798 2.524442 0.000000 2.457708 6.164835 4.191053 6.050016 5.141384 2.203194 1.102729 3.691617 4.786734 2.834569 3.436183 3.675305 4.836878 4.563199 4.736147 2.525707 3.091467 1.798660 0.000000 2.418662 4.539656 3.967968 2.566897 8.695219 4.960515 3.812534 1.103549 2.167753 6.169071 7.312598 6.459222 3.466025 8.465279 7.767371 5.391995 4.801757 3.691245 4.349527 0.000000 2.484833 4.000746 2.677435 2.887526 7.233351 4.083266 2.885452 1.101296 2.199177 4.981255 6.205647 5.002513 2.687170 7.191580 6.223790 4.819726 3.980367 2.312781 3.520013 1.786375 0.000000 2.858686 2.682326 3.117681 2.186355 8.329270 4.378768 4.052695 2.168279 1.117994 5.679349 6.932343 5.943684 2.128991 8.124668 7.330759 4.753374 3.682301 4.080359 5.004696 2.644643 3.073743 0.000000 5.194723 7.732959 5.923355 8.637770 3.426773 2.804887 3.724900 6.627460 7.203448 2.188317 1.096135 3.428861 6.753550 2.178983 3.855960 2.479711 3.691527 4.380894 3.478958 7.463860 6.575595 7.123412 0.000000 4.696766 4.508345 2.498664 5.945189 3.432032 2.769889 3.206271 4.792392 4.843597 2.186803 3.425387 1.095521 3.699276 3.859275 2.182193 3.814563 2.644469 2.660444 3.885722 5.871951 4.349946 5.269829 4.352918 0.000000 4.979533 2.369364 3.735292 1.024302 9.624761 6.371478 5.881239 3.390386 2.114962 7.375055 8.757615 7.177576 2.590640 9.744854 8.410513 7.010705 5.619354 5.450939 6.829465 3.577985 3.761599 2.604132 9.173589 6.229692 0.000000 4.338967 3.714615 4.378875 1.023789 10.037021 6.424684 5.625941 2.716901 2.109572 7.593940 8.895533 7.623739 3.356634 9.992873 8.923716 6.938384 5.886198 5.329453 6.405375 2.381144 3.275507 2.554268 9.168709 6.796545 1.709720 0.000000 7.336374 9.132060 7.188764 10.341192 2.089996 4.755596 5.584003 8.472541 8.995141 3.446232 2.187694 3.860352 8.246379 1.096392 3.303668 4.808394 5.492934 5.856430 5.307662 9.385177 8.169031 9.094170 2.520918 4.954855 10.799765 10.997268 0.000000 7.011162 6.752104 4.904673 8.328773 2.090370 4.737866 5.269562 7.194219 7.329246 3.445409 3.856600 2.185149 6.118584 3.301984 1.096358 5.585359 4.881812 4.766074 5.574667 8.234485 6.593806 7.793763 4.951343 2.527055 8.557543 9.204195 4.172533 0.000000 5.428441 0.995550 2.399614 3.670188 7.449575 5.172211 5.383566 4.512547 3.282774 5.692079 7.060025 5.157721 1.975154 7.790050 6.191210 5.967010 4.204024 4.886892 6.462852 5.366011 4.578695 3.581649 7.696483 4.173428 3.243086 4.654879 8.859655 6.199166 0.000000 C10H14N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.18419999999992 AuxInfo=1/0/N:11,12,6,14,15,7,8,10,9,13,4,5,2,3,1/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,8.3,10.3,12.2,14.1/rA:29SOO1NN2CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s6;s1;s4s8;s6;s10;s10;s2s3s9;s5s11;s5s12;s6;s6;s7;s7;s8;s8;s9;s11;s12;s4;s4;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9811917 0.2500872 0.2104451 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= 7503 NPrTT= 37484 LenC2= 6678 LenP2D= 21632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.62D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1046.26435505777 -1046.23021357500 0.034141482771 -1046.45408611139 -0.223872536396 -1046.21079594585 0.243290165539 -1046.52331441238 -0.312518466523 -1046.55471681630 -0.031402403929 -1046.55619215316 -0.001475336860 -1046.55625436045 -0.000062207284 -1046.55626150758 -0.000007147132 -1046.55620922927 0.000052278311 -1046.55620831964 0.000000909625 -1046.55620985017 -0.000001530527 -1046.55620990296 -0.000000052787 -1046.55620994127 -0.000000038315 -1046.55620994565 -0.000000004380 -1046.55620994602 -0.000000000371 -1046.55620994604 -0.000000000021 -1046.55620994603 0.000000000015 -1046.55620995 18 1.042381579877e+03 -4.582597876431e+03 1.431956203067e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510296. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.40D-15 1.11D-09 XBig12= 2.91D+02 8.01D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.40D-15 1.11D-09 XBig12= 1.03D+02 1.61D+00. 87 vectors produced by pass 2 Test12= 8.40D-15 1.11D-09 XBig12= 5.93D-01 8.45D-02. 87 vectors produced by pass 3 Test12= 8.40D-15 1.11D-09 XBig12= 5.49D-04 3.63D-03. 60 vectors produced by pass 4 Test12= 8.40D-15 1.11D-09 XBig12= 8.03D-08 3.90D-05. 6 vectors produced by pass 5 Test12= 8.40D-15 1.11D-09 XBig12= 3.06D-12 1.50D-07. 1 vectors produced by pass 6 Test12= 8.40D-15 1.11D-09 XBig12= 6.19D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 415 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.047 -0.150 138.262 1.749 12.034 91.683 330.192 -5.783 252.658 15.989 42.498 164.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1377.900S 2017-07-26T09:48:46.000+02:00 -88.07633 -18.83402 -18.79278 -13.99539 -13.99169 -10.06022 -9.96898 -9.93564 -9.93109 -9.92979 -9.92886 -9.92524 -9.91144 -9.90739 -9.90679 -7.67703 -5.70056 -5.69551 -5.68601 -1.04152 -0.96155 -0.85657 -0.83163 -0.75497 -0.72682 -0.68997 -0.68575 -0.65352 -0.61102 -0.56695 -0.56240 -0.53596 -0.52439 -0.48142 -0.45743 -0.45496 -0.44788 -0.43901 -0.42595 -0.41368 -0.40075 -0.39502 -0.38113 -0.37694 -0.36647 -0.36577 -0.35446 -0.35092 -0.33557 -0.33021 -0.31386 -0.30293 -0.29735 -0.26876 -0.25995 -0.24401 -0.23476 -0.19918 -0.19647 -0.19198 -0.07722 -0.05683 -0.04489 0.00476 0.01603 0.01640 0.07373 0.07957 0.08656 0.09246 0.10515 0.10863 0.12112 0.12899 0.13239 0.14510 0.14533 0.15273 0.15905 0.16098 0.16837 0.17067 0.18599 0.19953 0.20529 0.21427 0.22027 0.23231 0.23820 0.25176 0.26597 0.27537 0.28461 0.29199 0.29470 0.31060 0.31591 0.33250 0.33429 0.33767 0.34172 0.35155 0.36207 0.36632 0.37003 0.38725 0.39887 0.40402 0.41083 0.41483 0.43671 0.43917 0.44489 0.46433 0.46887 0.47738 0.48718 0.48877 0.51523 0.52351 0.54235 0.57750 0.58730 0.59547 0.61028 0.62830 0.63530 0.65334 0.65882 0.66637 0.67544 0.68963 0.70658 0.73607 0.75073 0.78546 0.80206 0.83025 0.85164 0.86073 0.87595 0.88989 0.92689 0.93132 0.95043 0.95398 0.98084 0.98962 1.00446 1.04340 1.05330 1.06519 1.10344 1.12313 1.13520 1.13990 1.18992 1.21600 1.24928 1.26808 1.29627 1.37072 1.39893 1.44041 1.49862 1.56067 1.70874 5.15221 5.17643 5.25592 7.43058 22.33501 22.35762 22.51303 22.52731 22.53708 22.58707 22.61859 22.66634 22.67563 22.72792 31.45155 31.51517 41.42714 41.52543 191.67115 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O N N C C C C C C C C C C H H H H H H H H H H H H H H 0.152701 -0.425086 -0.240733 -0.630010 -0.009611 -0.481172 -0.680588 -0.700356 -0.089491 0.494950 -0.372989 -0.342097 0.227632 -0.326174 -0.340572 0.223110 0.229822 0.293402 0.269279 0.260510 0.276691 0.257199 0.233568 0.273381 0.308036 0.281912 0.236420 0.235710 0.384556 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O N N C C C C C C C C C C 0.152701 -0.040530 -0.240733 -0.040062 -0.009611 -0.028240 -0.117907 -0.163155 0.167708 0.494950 -0.139421 -0.068716 0.227632 -0.089754 -0.104862 0.00000 1.81438085e+00 -1.59228787e-01 5.88480355e-01 1.98046747e+02 -1.49773993e-01 1.38261562e+02 1.74873733e+00 1.20336694e+01 9.16834856e+01 -12.7752 -6.6351 -3.2445 -0.0014 -0.0009 -0.0008 13.7013 27.7450 40.5712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6801 27.7144 40.4986 49.0262 62.2705 87.0818 127.7376 167.0577 206.0282 231.5404 253.1766 265.1675 276.2172 304.2737 345.2974 370.9727 381.9018 468.8352 509.2534 531.2691 555.1538 583.0111 630.9652 662.9922 674.9231 687.3990 727.8496 747.6915 755.3036 766.9744 803.1092 846.2407 895.7487 901.1804 959.5270 965.0018 974.7863 985.3600 996.8070 1028.3138 1049.0066 1065.0297 1080.1720 1094.7606 1139.1178 1163.0004 1205.6498 1215.6440 1224.4838 1246.9558 1251.4484 1263.6830 1273.6275 1293.5189 1308.4854 1319.7639 1341.1781 1384.3248 1405.3445 1427.2390 1435.2969 1465.3172 1469.0769 1556.0052 1587.6661 1628.8347 1669.3983 2877.9127 3007.7239 3033.6790 3037.2731 3068.2991 3112.9765 3122.1993 3124.1760 3126.1540 3146.2009 3155.2934 3469.0961 3515.6532 3601.6319 4.8670 6.0955 4.8237 6.1268 4.0666 5.1033 4.0242 3.8098 4.9138 4.7447 1.3810 3.1856 3.7512 2.1711 2.7060 2.5164 4.3203 3.9516 3.8782 3.8570 5.8155 1.3321 1.4306 6.9107 3.4235 4.2488 2.4529 1.8015 3.2331 2.3672 2.0919 2.0531 1.2612 2.0221 6.6095 1.4334 1.6551 1.4541 3.3651 4.5119 2.2984 2.2321 1.5766 2.3189 1.1178 1.1269 1.3934 1.6522 1.6901 1.1679 1.2595 1.7093 1.2495 1.3906 3.0951 1.6286 1.2500 1.8914 2.0414 1.0976 1.0827 1.8675 1.1405 6.7389 5.5848 1.0930 9.0649 1.0798 1.0599 1.0597 1.0604 1.1005 1.1048 1.0880 1.1048 1.0892 1.0968 1.0979 1.0448 1.0641 1.0987 0.0005 0.0028 0.0047 0.0087 0.0093 0.0228 0.0387 0.0626 0.1229 0.1499 0.0522 0.1320 0.1686 0.1184 0.1901 0.2040 0.3713 0.5118 0.5926 0.6414 1.0560 0.2668 0.3356 1.7897 0.9188 1.1829 0.7656 0.5934 1.0867 0.8204 0.7950 0.8663 0.5962 0.9676 3.5854 0.7865 0.9266 0.8318 1.9700 2.8110 1.4902 1.4917 1.0838 1.6374 0.8546 0.8980 1.1934 1.4385 1.4931 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