Gaussian 09 GINC-KIMIK2035 CBGUSER 000048544 EM64L-G09RevD.01 13-May-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 240.19429999999988 0 1 AuxInfo=1/0/N:17,16,12,13,15,9,8,10,11,14,7,5,6,2,3,4,1/E:(8,9)(12,13)(14,15)/CRV:1.3,4.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:33SO1O1O1NNCCCC3C3CC3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s9;s4s5s6;s1;s15;s13;s8;s9;s9;s12;s12;s12;s5;s6;s13;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28751.inp" -scrdir="/scratch/" chk=000048544.chk nprocshared=4 mem=7GB #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 000048544 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R30 R31 R32 R33 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 12 12 12 13 13 15 15 15 16 16 16 17 17 8 15 10 11 14 10 14 24 11 14 25 8 9 10 11 12 18 13 19 20 21 22 23 17 26 16 27 28 29 30 31 32 33 1.8205 1.8067 1.2307 1.2308 1.2322 1.3869 1.3898 1.0161 1.3868 1.3897 1.0162 1.5392 1.5356 1.5254 1.5254 1.5197 1.0974 1.4925 1.0969 1.0946 1.095 1.0946 1.0917 1.3377 1.0868 1.5169 1.0942 1.0918 1.0955 1.0954 1.0952 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 10 10 14 11 11 14 8 8 8 9 9 10 1 1 1 7 7 12 7 7 7 13 13 19 2 2 5 3 3 6 8 8 8 21 21 22 9 9 17 4 4 5 1 1 1 16 16 27 15 15 15 29 29 30 13 13 32 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 15 14 24 24 14 25 25 9 10 11 10 11 11 7 12 18 12 18 18 13 19 20 19 20 20 5 7 7 6 7 7 21 22 23 22 23 23 17 26 26 5 6 6 16 27 28 27 28 28 29 30 31 30 31 31 32 33 33 98.1956 126.9135 116.5425 116.3274 126.9197 116.5376 116.3238 109.2928 107.0196 107.0264 109.5206 109.5293 114.3087 109.3781 110.086 107.5833 110.9993 109.9117 108.8161 110.7746 111.8109 113.5197 106.5811 108.0295 105.7451 122.2925 122.8858 114.7222 122.3086 122.8754 114.717 113.5322 111.2199 113.4777 107.2433 107.9973 102.6389 123.6858 118.2111 118.0874 122.4114 122.422 115.1203 110.5627 109.8219 110.8115 109.8849 106.5637 109.1367 111.6182 111.5108 109.9495 108.5209 107.5568 107.5168 120.359 121.7372 117.9038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 15 15 15 8 8 8 14 14 24 24 10 10 24 24 14 14 25 25 11 11 25 25 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 1 1 1 7 7 7 18 18 18 7 7 19 19 20 20 9 9 26 26 1 1 1 27 27 27 28 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 15 15 15 8 8 8 15 15 15 10 10 10 10 14 14 14 14 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 16 16 16 16 16 16 16 16 16 7 12 18 16 27 28 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 1 12 18 1 12 18 1 12 18 13 19 20 13 19 20 13 19 20 2 5 2 5 2 5 3 6 3 6 3 6 21 22 23 21 22 23 21 22 23 17 26 17 26 17 26 32 33 32 33 29 30 31 29 30 31 29 30 31 -179.9976 -57.7829 60.6501 -179.999 -58.5745 62.0759 169.283 -14.2477 -5.1405 171.3289 -179.7594 -2.1797 -5.3255 172.2542 -169.2294 14.2944 5.1649 -171.3113 179.733 2.1536 5.3283 -172.2511 60.8355 -60.8302 178.7399 -57.6799 -179.3456 60.2245 179.365 57.6993 -62.7306 -173.9145 67.3632 -52.1705 -56.9699 -175.6922 64.7741 69.1278 -49.5945 -169.1282 87.4139 -89.032 -30.9533 152.6008 -154.2735 29.2806 -87.446 89.0078 30.9297 -152.6165 154.2452 -29.301 -51.1848 69.8742 -175.0035 70.0659 -168.8751 -53.7528 -168.8571 -47.7981 67.3242 119.0595 -62.4092 -119.0986 59.4327 -5.8534 172.6779 179.3169 -0.749 0.7839 -179.282 -60.5428 61.0217 -179.8197 178.0701 -60.3655 58.7931 59.9528 -178.4827 -59.3241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 198 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 8806 LenP2D= 28538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.71D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00298 0.00322 0.00395 0.00478 0.00526 0.00611 0.00819 0.01260 0.01714 0.01801 0.01853 0.01871 0.01923 0.02527 0.02917 0.02939 0.03497 0.04162 0.04443 0.04912 0.05199 0.05455 0.05523 0.05555 0.05601 0.05710 0.05763 0.05829 0.06125 0.07825 0.08840 0.09268 0.10565 0.12708 0.13353 0.13630 0.15494 0.15850 0.15878 0.15943 0.15981 0.16002 0.16007 0.16023 0.16052 0.16162 0.16294 0.17164 0.18788 0.20028 0.21520 0.22101 0.22263 0.22904 0.23619 0.24233 0.24966 0.24986 0.25230 0.25983 0.27708 0.29104 0.29427 0.29942 0.30592 0.31146 0.32918 0.33958 0.34019 0.34178 0.34189 0.34237 0.34278 0.34305 0.34348 0.34514 0.34825 0.34976 0.35269 0.35353 0.35532 0.36707 0.43704 0.44953 0.44978 0.45124 0.47305 0.47696 0.58840 0.87619 0.90286 0.90877 RFO step: Lambda=-6.48892698D-08. 1 2 0.00079341 0.00000027 0.00000015 0.00000003 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 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.62672 3.59284 2.36557 2.37643 2.37280 2.67289 2.65123 1.93731 2.66077 2.66520 1.93773 3.01925 2.94565 2.92435 2.92091 2.90899 2.09355 2.86928 2.08583 2.08480 2.08347 2.08587 2.08794 2.56216 2.07824 2.90262 2.08828 2.08405 2.08747 2.08597 2.08950 2.07163 2.07195 1.71619 2.21421 2.03934 2.02062 2.21934 2.04346 2.01600 1.96500 1.88258 1.82017 1.91048 1.93053 1.95384 1.91350 1.93484 1.82681 1.98513 1.87590 1.92010 1.97991 1.88162 1.87910 1.89980 1.92635 1.89496 2.09822 2.16722 2.01707 2.09704 2.16064 2.02277 1.93873 1.91585 1.95158 1.87870 1.89388 1.88278 2.17451 2.02003 2.08839 2.15225 2.13789 1.99243 1.89705 1.87838 1.89820 1.94097 1.94069 1.90701 1.94250 1.94050 1.91950 1.88710 1.88274 1.88965 2.11832 2.12053 2.04425 2.92198 -1.15519 0.91435 -2.91581 -0.81191 1.25210 2.85848 -0.32095 -0.13234 2.97142 -3.09884 0.00579 -0.10662 2.99801 -2.96475 0.25315 0.07121 -2.99408 3.13654 0.03156 0.09915 -3.00583 1.24606 -0.93111 -3.06108 -0.86366 -3.04082 1.11238 -2.94344 1.16258 -0.96740 3.00676 0.90175 -1.13962 -1.18276 2.99542 0.95405 0.97809 -1.12691 3.11490 1.66745 -1.43462 -0.47601 2.70510 -2.62311 0.55800 -1.55950 1.50269 0.55724 -2.66375 2.69294 -0.52806 -0.90792 1.16775 -3.02654 1.25776 -2.94975 -0.86086 -2.92009 -0.84442 1.24447 1.90826 -1.25729 -2.28022 0.83742 -0.20215 2.91548 3.12071 -0.03458 0.00395 3.13185 -1.04420 1.06075 -3.12964 -3.10897 -1.00402 1.08877 1.04479 -3.13345 -1.04065 0.00001 0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00005 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -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 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00006 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00004 0.00002 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00006 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00038 0.00037 0.00037 -0.00013 -0.00012 -0.00016 -0.00002 -0.00019 0.00014 -0.00003 0.00016 0.00013 0.00001 -0.00002 -0.00014 -0.00010 -0.00005 -0.00001 0.00000 0.00003 -0.00009 -0.00006 0.00007 0.00010 0.00008 0.00006 0.00009 0.00008 0.00007 0.00009 0.00008 0.00006 0.00010 0.00010 0.00003 0.00007 0.00007 0.00003 0.00006 0.00006 -0.00011 0.00007 -0.00011 0.00007 -0.00009 0.00009 0.00005 0.00001 0.00007 0.00003 0.00008 0.00004 0.00002 0.00004 0.00003 0.00003 0.00005 0.00003 0.00003 0.00005 0.00004 0.00038 0.00034 0.00036 0.00032 0.00031 0.00027 0.00000 -0.00003 0.00004 0.00001 0.00008 0.00010 0.00009 0.00009 0.00011 0.00011 0.00008 0.00010 0.00009 0.00007 0.00001 0.00008 0.00003 0.00003 -0.00005 -0.00002 -0.00001 0.00009 0.00003 0.00000 0.00016 0.00009 -0.00004 -0.00003 -0.00001 0.00000 0.00005 -0.00005 0.00003 -0.00001 0.00003 -0.00001 0.00005 -0.00002 0.00010 0.00000 0.00002 0.00000 0.00002 -0.00004 0.00001 0.00003 -0.00003 0.00007 -0.00004 0.00005 -0.00008 0.00001 0.00003 0.00004 0.00018 -0.00025 -0.00019 0.00031 -0.00008 -0.00005 -0.00001 -0.00006 0.00021 -0.00005 -0.00007 0.00006 0.00021 -0.00035 0.00019 -0.00015 0.00004 -0.00010 0.00009 -0.00002 0.00000 0.00006 -0.00006 0.00005 -0.00019 0.00003 -0.00010 0.00006 0.00014 -0.00006 0.00000 0.00006 0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00001 -0.00004 0.00001 0.00002 -0.00006 -0.00007 -0.00003 0.00006 0.00005 0.00006 0.00003 -0.00001 -0.00002 0.00052 0.00074 0.00063 0.00039 0.00034 0.00038 0.00130 0.00036 0.00063 -0.00031 -0.00017 -0.00051 0.00049 0.00015 0.00041 0.00054 -0.00004 0.00009 -0.00031 0.00002 0.00013 0.00046 -0.00043 -0.00053 -0.00055 -0.00033 -0.00044 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0.00005 -0.00017 0.00005 -0.00010 0.00005 0.00011 -0.00007 0.00002 0.00005 0.00002 0.00001 -0.00004 0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00003 -0.00004 -0.00005 0.00004 0.00003 0.00005 0.00003 -0.00001 -0.00002 0.00090 0.00111 0.00099 0.00026 0.00022 0.00023 0.00128 0.00018 0.00076 -0.00034 -0.00001 -0.00038 0.00050 0.00013 0.00027 0.00043 -0.00009 0.00007 -0.00032 0.00005 0.00004 0.00040 -0.00036 -0.00044 -0.00046 -0.00027 -0.00035 -0.00037 -0.00013 -0.00021 -0.00023 0.00072 0.00032 0.00035 0.00081 0.00041 0.00044 0.00077 0.00038 0.00041 -0.00064 0.00053 -0.00067 0.00049 -0.00086 0.00031 -0.00041 -0.00058 -0.00033 -0.00051 -0.00041 -0.00058 -0.00041 -0.00061 -0.00055 -0.00033 -0.00052 -0.00046 -0.00029 -0.00048 -0.00043 -0.00031 -0.00018 0.00011 0.00024 0.00014 0.00027 0.00003 0.00007 -0.00010 -0.00007 -0.00031 -0.00030 -0.00030 -0.00027 -0.00026 -0.00026 -0.00030 -0.00029 -0.00029 3.62681 3.59291 2.36564 2.37646 2.37283 2.67286 2.65121 1.93731 2.66085 2.66524 1.93774 3.01940 2.94573 2.92433 2.92088 2.90896 2.09356 2.86935 2.08580 2.08483 2.08346 2.08592 2.08793 2.56221 2.07823 2.90269 2.08828 2.08407 2.08748 2.08599 2.08947 2.07165 2.07199 1.71613 2.21427 2.03931 2.02066 2.21928 2.04347 2.01601 1.96505 1.88272 1.81996 1.91031 1.93082 1.95375 1.91348 1.93479 1.82675 1.98533 1.87585 1.92005 1.97997 1.88182 1.87881 1.89997 1.92619 1.89497 2.09813 2.16731 2.01703 2.09704 2.16069 2.02271 1.93878 1.91568 1.95163 1.87860 1.89393 1.88289 2.17445 2.02006 2.08844 2.15226 2.13791 1.99239 1.89706 1.87835 1.89818 1.94095 1.94072 1.90703 1.94247 1.94046 1.91946 1.88714 1.88278 1.88970 2.11835 2.12053 2.04423 2.92288 -1.15408 0.91534 -2.91555 -0.81169 1.25233 2.85976 -0.32077 -0.13158 2.97107 -3.09885 0.00542 -0.10613 2.99814 -2.96449 0.25358 0.07112 -2.99400 3.13622 0.03161 0.09919 -3.00543 1.24570 -0.93154 -3.06154 -0.86393 -3.04117 1.11201 -2.94357 1.16237 -0.96763 3.00747 0.90207 -1.13927 -1.18195 2.99583 0.95449 0.97887 -1.12653 3.11531 1.66682 -1.43409 -0.47669 2.70559 -2.62396 0.55831 -1.55990 1.50211 0.55691 -2.66426 2.69253 -0.52864 -0.90833 1.16714 -3.02709 1.25744 -2.95027 -0.86132 -2.92038 -0.84490 1.24405 1.90796 -1.25747 -2.28011 0.83765 -0.20201 2.91575 3.12074 -0.03451 0.00385 3.13178 -1.04450 1.06045 -3.12994 -3.10924 -1.00429 1.08851 1.04449 -3.13374 -1.04094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000012 0.003374 0.000793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.331737e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 12 12 12 13 13 15 15 15 16 16 16 17 17 8 15 10 11 14 10 14 24 11 14 25 8 9 10 11 12 18 13 19 20 21 22 23 17 26 16 27 28 29 30 31 32 33 1.9192 1.9012 1.2518 1.2576 1.2556 1.4144 1.403 1.0252 1.408 1.4104 1.0254 1.5977 1.5588 1.5475 1.5457 1.5394 1.1079 1.5184 1.1038 1.1032 1.1025 1.1038 1.1049 1.3558 1.0998 1.536 1.1051 1.1028 1.1046 1.1038 1.1057 1.0963 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 10 10 14 11 11 14 8 8 8 9 9 10 1 1 1 7 7 12 7 7 7 13 13 19 2 2 5 3 3 6 8 8 8 21 21 22 9 9 17 4 4 5 1 1 1 16 16 27 15 15 15 29 29 30 13 13 32 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 15 14 24 24 14 25 25 9 10 11 10 11 11 7 12 18 12 18 18 13 19 20 19 20 20 5 7 7 6 7 7 21 22 23 22 23 23 17 26 26 5 6 6 16 27 28 27 28 28 29 30 31 30 31 31 32 33 33 98.3306 126.8649 116.8456 115.7731 127.1588 117.0817 115.5081 112.5864 107.864 104.2882 109.4622 110.6115 111.9466 109.6357 110.858 104.6683 113.7394 107.4812 110.0139 113.4404 107.8087 107.6647 108.8503 110.3715 108.573 120.2193 124.1725 115.5696 120.1518 123.7957 115.8963 111.0808 109.7703 111.8175 107.6415 108.5112 107.8751 124.5904 115.7394 119.6561 123.3146 122.4922 114.1578 108.6929 107.623 108.7587 111.2094 111.1935 109.2634 111.297 111.1825 109.9795 108.1227 107.8732 108.2691 121.3711 121.4977 117.1269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 15 15 15 8 8 8 14 14 24 24 10 10 24 24 14 14 25 25 11 11 25 25 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 1 1 1 7 7 7 18 18 18 7 7 19 19 20 20 9 9 26 26 1 1 1 27 27 27 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 15 15 8 8 8 15 15 15 10 10 10 10 14 14 14 14 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 16 16 16 16 16 16 16 16 7 12 18 16 27 28 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 1 12 18 1 12 18 1 12 18 13 19 20 13 19 20 13 19 20 2 5 2 5 2 5 3 6 3 6 3 6 21 22 23 21 22 23 21 22 23 17 26 17 26 17 26 32 33 32 33 29 30 31 29 30 31 29 30 167.4172 -66.1875 52.3884 -167.0638 -46.5192 71.74 163.7787 -18.3892 -7.5825 170.2496 -177.5506 0.3318 -6.1091 171.7733 -169.8678 14.5043 4.0799 -171.548 179.7103 1.8083 5.6806 -172.2213 71.3942 -53.3484 -175.3872 -49.4838 -174.2264 63.7348 -168.6465 66.6109 -55.4279 172.2745 51.6664 -65.2955 -67.767 171.625 54.6631 56.0407 -64.5673 178.4708 95.538 -82.1977 -27.2736 154.9907 -150.293 31.9712 -89.3527 86.0977 31.9278 -152.6219 154.2942 -30.2555 -52.02 66.9073 -173.4081 72.0645 -169.0082 -49.3236 -167.3089 -48.3816 71.303 109.3355 -72.0374 -130.6467 47.9805 -11.5823 167.0449 178.8034 -1.9813 0.2265 179.4418 -59.828 60.7765 -179.3151 -178.1308 -57.5263 62.3821 59.8622 -179.5333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 240.19429999999988 AuxInfo=1/0/N:17,16,12,13,15,9,8,10,11,14,7,5,6,2,3,4,1/E:(8,9)(12,13)(14,15)/CRV:1.3,4.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:33SO1O1O1NNCCCC3C3CC3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s9;s4s5s6;s1;s15;s13;s8;s9;s9;s12;s12;s12;s5;s6;s13;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.018353 0.000000 4.816415 4.695753 0.000000 5.885519 4.588580 4.588787 0.000000 4.008121 2.293899 4.034582 2.298985 0.000000 4.806139 4.034502 2.294103 2.299049 2.345756 0.000000 2.746428 2.424904 2.424892 4.115634 2.453584 2.453444 0.000000 1.820492 3.176266 3.176625 4.663617 3.197458 3.197200 1.539215 0.000000 3.106416 2.814944 2.814897 5.495303 3.711687 3.711728 1.535621 2.507826 0.000000 3.017464 1.230697 3.681083 3.596042 1.386930 2.817053 1.525416 2.463851 2.500094 0.000000 4.098028 3.681122 1.230818 3.596034 2.817091 1.386843 1.525420 2.463961 2.500231 2.563114 0.000000 2.743008 4.547807 3.008501 5.673273 4.542011 3.849160 2.520974 1.519735 2.970417 3.831670 2.886540 0.000000 4.399335 3.052351 3.271648 5.659441 3.960322 4.047152 2.492287 3.835713 1.492490 2.907974 3.035599 4.378752 0.000000 4.837541 3.588609 3.588708 1.232150 1.389769 1.389711 2.889172 3.567747 4.266145 2.484028 2.483966 4.617352 4.510460 0.000000 1.806663 4.721100 5.788358 6.762432 5.276955 5.783031 4.147374 2.741521 4.647674 4.570807 5.197398 3.045201 6.055757 5.866542 0.000000 2.736779 5.491538 7.207869 8.009370 6.390271 7.191460 5.410932 4.139634 5.715419 5.627654 6.600456 4.466112 7.051375 7.146646 1.516859 0.000000 4.934885 3.202861 4.607672 6.496220 4.622694 5.182087 3.546352 4.796891 2.496364 3.531661 4.296954 5.464546 1.337745 5.406968 6.687589 7.465140 0.000000 2.392804 3.546237 3.576498 4.045400 2.949285 2.966879 2.173478 1.097398 3.466045 2.695249 2.716754 2.142355 4.650262 3.125092 2.874754 4.305116 5.618913 0.000000 3.613106 3.895807 2.519989 6.097561 4.565828 4.054324 2.193849 2.831905 1.096893 3.469986 2.687681 2.693995 2.089274 4.884361 4.875636 5.994368 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4.418484 0.000000 2.471457 5.082516 5.853924 5.763247 4.739725 5.221153 4.333483 2.877903 5.370013 4.565844 5.069518 3.412428 6.766980 5.104276 1.105070 2.192857 7.599733 2.457005 5.488571 5.258759 4.045141 2.895140 4.247834 5.136365 5.887372 7.269841 0.000000 2.485871 5.632460 6.080878 7.146886 5.840756 6.113118 4.673048 3.142404 5.245112 5.263559 5.556865 3.015565 6.755714 6.290320 1.102832 2.190963 7.608309 3.298850 5.092608 5.002059 3.217596 2.341627 4.015206 6.364821 6.792468 7.298021 1.800429 0.000000 2.987380 5.735362 7.871631 8.201070 6.532649 7.601696 5.863409 4.679762 6.254723 5.884751 7.117578 5.094121 7.658861 7.393504 2.193635 1.104641 8.127853 4.904239 6.411020 5.600156 5.044677 4.739513 6.184737 6.721690 8.449805 8.465683 3.114746 2.551530 0.000000 2.994301 5.228718 7.707417 7.045664 5.595273 6.918723 5.614458 4.516967 6.378421 5.296407 6.757394 5.339703 7.690265 6.433450 2.191595 1.103850 8.145810 4.390763 6.742804 5.852132 5.610982 5.029859 6.338711 5.601481 7.751977 8.460203 2.536275 3.111071 1.788096 0.000000 3.798987 6.618098 8.208045 8.052960 6.826522 7.691697 6.448823 5.054645 7.168612 6.501369 7.444171 5.404432 8.611339 7.441283 2.177730 1.105714 9.241803 4.913574 7.273592 6.727088 5.655852 4.766882 6.391555 7.001016 8.412425 9.287888 2.549774 2.530650 1.786777 1.790620 0.000000 6.534967 4.238463 5.040955 6.976611 5.383730 5.661525 4.497754 5.983158 3.543122 4.475651 4.872377 6.592200 2.141871 5.972067 8.373072 9.272224 1.096260 6.687713 4.193913 3.771402 6.346381 7.675673 6.548879 5.837094 6.285282 2.470761 8.628982 8.682408 9.213739 9.189930 10.319316 0.000000 5.126345 2.975147 5.213004 6.817389 4.776291 5.611574 3.811032 5.060502 2.808645 3.593880 4.753590 5.822981 2.143322 5.717265 7.021346 7.737415 1.096431 5.854655 3.654573 2.498663 5.490813 6.824016 6.090003 5.145774 6.452675 3.112739 7.419736 7.394112 7.578132 7.631836 8.817812 1.870844 0.000000 0.5056665 0.3230444 0.2796298 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= 203 204 205 205 205 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 8754 LenP2D= 28198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.86D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1160.44907253584 -1160.07851497848 0.370557557361 -1160.78500857748 -0.706493599003 -1160.94534777553 -0.160339198047 -1160.95797072974 -0.012622954214 -1160.96151101489 -0.003540285146 -1160.96176121649 -0.000250201600 -1160.96180397036 -0.000042753873 -1160.96180710160 -0.000003131244 -1160.96196203001 -0.000154928401 -1160.96196118506 0.000000844949 -1160.96196245173 -0.000001266677 -1160.96196247866 -0.000000026928 -1160.96196255213 -0.000000073466 -1160.96196255403 -0.000000001906 -1160.96196255406 -0.000000000031 -1160.96196255410 -0.000000000033 -1160.96196255413 -0.000000000030 -1160.96196255 18 1.157567091857e+03 -5.611329910573e+03 1.850698835846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.31905810e-01 6.02136360e-01 -5.69887860e-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 30 31 32 33 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008193440 -0.021794569 0.030657633 -0.009024698 -0.014314186 0.027156237 0.011346494 -0.010876966 -0.034239556 0.020042240 0.029080297 0.008338133 0.000465769 0.003407339 0.006739409 0.002874987 0.001722915 -0.009581732 -0.001543307 -0.012707214 0.000945438 0.003678406 0.012257080 -0.021730087 0.005840347 -0.016676324 -0.003272911 0.003909753 0.002221551 -0.020654890 -0.009574187 0.001328376 0.027647151 -0.006474531 0.008626616 -0.017018950 0.004121726 -0.001635686 -0.003024552 -0.007682049 -0.010961673 0.000970439 -0.020432660 0.012383271 -0.009715871 -0.004823613 0.000371501 0.007740668 0.003238382 -0.010139821 0.006505718 0.002309218 0.007189698 0.001741323 -0.000836217 0.007338231 -0.006719543 -0.004490981 0.005876359 0.005266567 -0.000578830 -0.004578711 0.001792081 -0.007210200 0.002863136 0.002042942 0.008995109 -0.001710695 -0.002737554 0.002037433 0.003950426 0.006927221 0.005827193 0.005037076 -0.003420697 0.007232249 0.003604240 -0.006284577 0.002888189 0.007231820 -0.000832151 0.002505010 0.000067399 -0.008027120 -0.001130177 -0.005858388 0.000172819 -0.000106076 -0.000137047 0.006425697 -0.004662632 0.003969416 -0.002471342 0.005270245 -0.005729593 0.003587529 -0.005819154 -0.001405875 0.005074529 0.034239556 0.010251086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1160.98533386345 -1160.98534880275 -0.000014939294 -1160.98534890767 -0.000000104927 -1160.98534894055 -0.000000032875 -1160.98534899043 -0.000000049888 -1160.98534899422 -0.000000003787 -1160.98534899433 -0.000000000107 -1160.98534899433 0.000000000002 -1160.98534899432 0.000000000010 -1160.98534899 9 1.156275335613e+03 -5.544211634865e+03 1.817973141609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 V V V V V V V V V V V V V V V V -88.081978 -18.783103 -18.779977 -18.777252 -14.078268 -14.074211 -10.076226 -10.049353 -10.044004 -9.971558 -9.967868 -9.936079 -9.912423 -9.905768 -9.904602 -9.902007 -9.892534 -7.682731 -5.706263 -5.701699 -5.691304 -1.018201 -0.993353 -0.988703 -0.903941 -0.866255 -0.788766 -0.736813 -0.709715 -0.685848 -0.643864 -0.636741 -0.619023 -0.615375 -0.578275 -0.545477 -0.531571 -0.520508 -0.498397 -0.470027 -0.455954 -0.441615 -0.419060 -0.418292 -0.411817 -0.409134 -0.400096 -0.394044 -0.388278 -0.381628 -0.368381 -0.365670 -0.356414 -0.348641 -0.346887 -0.332588 -0.325042 -0.321588 -0.311780 -0.301496 -0.280894 -0.274079 -0.270229 -0.266974 -0.253243 -0.230569 -0.227289 -0.196519 -0.106619 -0.066510 -0.029576 -0.018279 -0.006373 0.020621 0.039040 0.060878 0.064611 0.082189 0.088692 0.098663 0.106552 0.118149 0.119583 0.130427 0.130687 0.131764 0.139148 0.143679 0.147555 0.155355 0.159701 0.163911 0.168284 0.172296 0.177645 0.182584 0.187297 0.194826 0.215888 0.217340 0.231365 0.239416 0.255155 0.260963 0.267379 0.272824 0.277404 0.281910 0.284372 0.293942 0.300211 0.307205 0.310108 0.322177 0.323791 0.340930 0.347410 0.349898 0.366696 0.375325 0.390184 0.400929 0.401979 0.418971 0.427385 0.442529 0.449292 0.467358 0.469856 0.480670 0.495907 0.505809 0.516976 0.527380 0.538156 0.543080 0.552680 0.562340 0.575184 0.591535 0.606773 0.632175 0.656446 0.668331 0.679554 0.696590 0.718357 0.743447 0.757299 0.777220 0.797738 0.813194 0.821078 0.835070 0.847132 0.856814 0.870788 0.875058 0.876828 0.899218 0.911727 0.931453 0.946281 0.970900 0.984714 1.007623 1.027988 1.043868 1.061286 1.072799 1.086931 1.095795 1.115623 1.137757 1.146882 1.157135 1.168876 1.189983 1.197354 1.236850 1.286390 1.310316 1.331512 1.404922 1.430261 1.482388 1.611383 1.729706 1.757156 5.167486 5.201638 5.315075 7.419100 22.309867 22.386500 22.443827 22.482472 22.511712 22.582258 22.621390 22.625274 22.647321 22.668377 22.702101 31.432409 31.465357 41.500415 41.542169 41.559090 191.660322 121.096214 29.116503 29.117462 29.116310 22.042992 22.043079 15.959068 15.956087 15.956425 15.956748 15.959146 15.958345 15.956170 15.956522 15.955958 15.957353 15.956560 18.393051 17.452856 17.460071 17.473716 2.289106 2.569964 2.592350 2.342094 2.208170 1.504530 1.579140 1.463682 1.583147 1.863890 1.766009 1.516241 1.855708 1.429453 1.564220 1.456824 1.606363 1.317610 1.628416 1.300325 1.111418 1.356200 1.112890 2.057360 1.653643 1.602042 2.127035 1.648009 1.529742 1.190451 1.562659 1.405609 1.377561 1.309864 1.317223 1.291515 1.159389 1.501558 1.307725 1.831533 2.100101 2.226885 2.267251 2.293185 2.149406 1.497230 1.872303 2.228247 2.261016 1.453088 2.175029 1.901558 2.341007 1.422442 1.394332 1.358033 1.076309 1.748594 1.186643 1.468633 1.368129 1.800908 1.329942 1.556669 1.451694 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74107 1.22730 0.97833 1.00801 1.07432 0.88963 1.79048 1.80133 1.80247 0.21250 0.21091 0.21063 0.59330 0.73107 0.74714 0.39308 0.68118 0.71273 1.13255 0.85909 0.97790 0.86806 1.03880 1.14743 1.18240 0.34476 0.33308 0.30162 1.13253 0.85912 0.97543 0.86654 1.14013 1.19305 1.03913 0.37482 0.39509 0.23567 1.13254 0.85915 0.97832 0.85021 1.08002 1.03137 1.26225 0.35550 0.25834 0.41284 1.15918 0.83105 0.83104 0.72484 1.09906 1.02071 1.00535 0.34429 0.14042 0.21665 1.15918 0.83103 0.83045 0.72721 1.09498 1.03491 0.99435 0.35967 0.19672 0.14916 1.17437 0.81380 0.72350 0.59050 0.84194 0.89560 0.84721 0.02829 0.02158 -0.02837 1.17448 0.81395 0.70956 0.76690 0.78670 0.90775 0.85512 0.08673 0.21359 0.13143 1.17424 0.81413 0.72228 0.71024 0.90603 0.82587 0.95172 0.12065 0.08962 0.21384 1.17457 0.81393 0.78940 0.27455 0.74418 0.80443 0.91650 0.13407 0.03486 0.12257 1.17457 0.81390 0.78919 0.28737 0.81534 0.80366 0.84807 0.14151 0.09488 0.07155 1.17422 0.81428 0.72202 0.69940 0.93328 0.93346 0.84959 0.23139 0.22596 0.10376 1.17447 0.81411 0.75837 0.46054 0.87606 0.81909 0.88056 0.05807 0.13688 0.07470 1.17446 0.81444 0.79564 0.13308 0.80777 0.84989 0.84545 0.14686 0.08738 0.19658 1.17436 0.81427 0.72075 0.74959 0.85543 0.85939 0.91347 0.11828 0.19116 0.17772 1.17423 0.81439 0.72322 0.69007 0.88096 0.92944 0.89913 0.14806 0.22171 0.17652 1.17447 0.81424 0.75575 0.61019 0.91819 0.81410 0.87065 0.24414 0.21108 0.16733 0.51275 0.21224 0.51056 0.25185 0.50761 0.24128 0.50828 0.24591 0.51083 0.25932 0.50665 0.23186 0.48015 0.15300 0.48018 0.15446 0.51403 0.24088 0.51111 0.24501 0.51257 0.23365 0.50843 0.26043 0.50815 0.25777 0.50845 0.26963 0.51319 0.27253 0.51109 0.25621 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 30 31 32 33 S O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.194510 -0.185707 -0.211520 -0.220542 -0.372576 -0.377664 0.091574 -0.446214 -0.528624 0.190957 0.159957 -0.687369 -0.052865 0.148442 -0.574424 -0.657720 -0.580158 0.275009 0.237597 0.251111 0.245806 0.229854 0.261491 0.366845 0.365364 0.245088 0.243877 0.253783 0.231139 0.234074 0.221928 0.214274 0.232702 0.00000 -8.49531503e-01 6.09229902e-01 -5.83755922e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1593 1.5485 -1.4838 3.0433 -102.3400 -115.7172 -114.1252 -9.4247 3.7895 -3.1126 8.3874 -4.9897 -3.3977 -9.4247 3.7895 -3.1126 65.6168 -10.3442 10.2434 14.4813 11.2445 -10.9784 26.1627 19.9392 -15.1089 -18.4978 -3024.1561 -1925.2630 -1094.1745 69.1377 -17.9149 85.7287 -145.4659 64.5433 -19.4346 -840.2734 -736.9350 -472.0308 -68.2158 -34.2047 68.0441 0 -1160.985349 5.766E-9 1.757E-5 6.2358465,-3.7097288,-2.5261176,-7.0070282,2.8174276,-2.3141145 C01 [X(C11H16N2O3S1)] -0.8495315 0.6092299 -0.5837559 @ 0.000007721 -0.000011701 0.000005042 -0.000038639 0.000000769 0.000043892 -0.000010252 0.000018488 0.000000717 0.000014444 0.000002756 0.000009016 0.000006773 -0.000020310 -0.000019169 -0.000011662 0.000030137 -0.000003962 0.000016156 0.000032513 0.000014501 -0.000002758 0.000000487 -0.000044822 -0.000026542 0.000019959 -0.000046235 0.000066254 -0.000020020 -0.000027802 0.000011010 -0.000045541 0.000011029 0.000035894 -0.000014370 0.000023406 0.000033441 -0.000011117 -0.000019590 -0.000041274 0.000015328 0.000009740 -0.000006616 0.000007107 -0.000011365 -0.000016143 0.000012177 0.000002863 0.000003037 -0.000011034 0.000023823 0.000002804 0.000007161 -0.000000102 -0.000004883 -0.000015506 0.000021416 -0.000003920 -0.000000454 0.000012300 -0.000005535 0.000007630 -0.000009024 -0.000024009 0.000010667 0.000000646 -0.000007430 0.000003053 -0.000005017 -0.000004055 -0.000001274 0.000003107 0.000006130 0.000000444 0.000002094 0.000001655 -0.000000969 0.000010600 0.000001207 0.000000273 0.000001396 -0.000000385 -0.000005883 -0.000009219 -0.000004488 -0.000002424 -0.000006576 -0.000000021 0.000000071 0.000001189 0.000006398 -0.000003137 -0.000007496 0.000003480 -0.000003143 0.000006005 -0.000007792 -0.000002134 0.000007598 240.19429999999988 AuxInfo=1/0/N:17,16,12,13,15,9,8,10,11,14,7,5,6,2,3,4,1/E:(8,9)(12,13)(14,15)/CRV:1.3,4.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:33SO1O1O1NNCCCC3C3CC3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s9;s4s5s6;s1;s15;s13;s8;s9;s9;s12;s12;s12;s5;s6;s13;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000048544 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H16N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.19429999999988 0 1 AuxInfo=1/0/N:17,16,12,13,15,9,8,10,11,14,7,5,6,2,3,4,1/E:(8,9)(12,13)(14,15)/CRV:1.3,4.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:33SO1O1O1NNCCCC3C3CC3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s9;s4s5s6;s1;s15;s13;s8;s9;s9;s12;s12;s12;s5;s6;s13;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29474.inp" -scrdir="/scratch/" chk=000048544-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000048544 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000196 0.000060 0.108271 0.029853 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.130227e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1408.9778309166 210 484 210 68 68 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 33 33 33 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 0 0 0 0 240.19429999999988 AuxInfo=1/0/N:17,16,12,13,15,9,8,10,11,14,7,5,6,2,3,4,1/E:(8,9)(12,13)(14,15)/CRV:1.3,4.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:33SO1O1O1NNCCCC3C3CC3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s9;s4s5s6;s1;s15;s13;s8;s9;s9;s12;s12;s12;s5;s6;s13;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.188396 0.000000 5.032830 4.756836 0.000000 5.787586 4.640797 4.645111 0.000000 3.916202 2.312996 4.083526 2.340942 0.000000 4.814948 4.058796 2.311436 2.338447 2.361571 0.000000 2.880406 2.477485 2.476481 4.213842 2.506947 2.504526 0.000000 1.919177 3.346750 3.227959 4.699654 3.228931 3.203492 1.597718 0.000000 3.428081 2.863494 2.904925 5.616292 3.788778 3.788885 1.558770 2.625935 0.000000 3.059643 1.251807 3.718593 3.661236 1.414430 2.832987 1.547498 2.542509 2.536125 0.000000 4.207841 3.702259 1.257554 3.657044 2.839661 1.408018 1.545680 2.482097 2.552493 2.563555 0.000000 2.855991 4.706632 3.209643 5.836692 4.653871 4.009009 2.627283 1.539369 3.092933 3.941132 3.050863 0.000000 4.827751 3.302873 3.177981 5.854093 4.195096 4.105772 2.572579 3.987218 1.518359 3.115289 3.018162 4.468352 0.000000 4.767193 3.618218 3.635030 1.255631 1.402969 1.410365 2.963906 3.592201 4.363620 2.519909 2.524008 4.767578 4.680287 0.000000 1.901250 4.929102 6.050946 6.465550 5.093830 5.714380 4.334775 2.890556 5.086549 4.620721 5.319551 3.308413 6.547310 5.662099 0.000000 2.801061 5.573428 7.488803 7.434779 5.983576 6.994468 5.556768 4.271511 6.213355 5.542150 6.675576 4.794007 7.627718 6.726182 1.535999 0.000000 5.458014 3.360600 4.484156 6.502743 4.698768 5.097512 3.578475 4.992963 2.545807 3.618753 4.197936 5.633669 1.355839 5.402084 7.302510 8.195551 0.000000 2.446911 3.740761 3.503924 3.992837 2.946413 2.849025 2.200787 1.107856 3.551975 2.773731 2.628535 2.182737 4.758958 3.059387 2.890164 4.260197 5.755751 0.000000 3.752441 3.910952 2.730346 6.242681 4.630544 4.181903 2.168064 2.767226 1.103776 3.476309 2.801337 2.633192 2.146325 5.002465 5.167539 6.401548 3.293991 3.756076 0.000000 2.991092 2.571771 3.971964 6.178672 4.092234 4.606079 2.165765 2.875927 1.103228 2.695121 3.490111 3.457403 2.165352 4.940496 4.789153 5.710339 2.682151 3.869939 1.791969 0.000000 2.977314 4.848031 3.673283 6.705372 5.270419 4.803231 2.987068 2.192285 2.885658 4.310033 3.651854 1.102522 4.283269 5.561703 3.645679 4.985034 5.367363 3.096921 2.218151 3.064660 0.000000 3.094101 5.468232 4.114817 6.279216 5.277011 4.676101 3.568384 2.176579 4.155724 4.716928 3.937322 1.103796 5.560808 5.334001 2.861226 4.351003 6.699071 2.445203 3.706061 4.400964 1.780883 0.000000 3.854572 5.197191 2.460867 5.705785 4.849083 3.652441 2.821395 2.203330 3.282859 4.276343 2.668060 1.104888 4.413232 4.680735 4.315705 5.830999 5.701965 2.622246 2.686330 3.939029 1.791603 1.785447 0.000000 4.381400 2.516434 5.096432 2.543656 1.025181 3.277948 3.432301 4.054173 4.601248 2.088363 3.859503 5.541591 4.927817 2.066418 5.497761 6.163874 5.210181 3.719979 5.516167 4.743645 6.131049 6.094703 5.819638 0.000000 5.729270 5.067425 2.513568 2.531882 3.275463 1.025403 3.432250 4.018900 4.607050 3.852247 2.085322 4.583927 4.802943 2.070303 6.468457 7.793383 5.832622 3.582734 4.859712 5.506393 5.425910 5.171619 4.025857 4.101340 0.000000 5.571812 4.164993 2.670919 5.839636 4.570079 3.926971 2.999404 4.407715 2.228277 3.730633 2.867580 4.698757 1.099756 4.736853 7.158883 8.358215 2.126811 5.071908 2.494355 3.116458 4.613418 5.795653 4.377988 5.379559 4.418484 0.000000 2.471457 5.082515 5.853924 5.763247 4.739725 5.221152 4.333483 2.877903 5.370013 4.565844 5.069518 3.412428 6.766979 5.104275 1.105069 2.192856 7.599733 2.457006 5.488571 5.258759 4.045140 2.895140 4.247834 5.136365 5.887372 7.269840 0.000000 2.485871 5.632460 6.080879 7.146887 5.840756 6.113118 4.673048 3.142405 5.245112 5.263559 5.556866 3.015565 6.755714 6.290320 1.102832 2.190963 7.608309 3.298850 5.092609 5.002060 3.217596 2.341627 4.015206 6.364821 6.792468 7.298021 1.800430 0.000000 2.987380 5.735363 7.871631 8.201071 6.532648 7.601696 5.863409 4.679763 6.254723 5.884751 7.117578 5.094121 7.658861 7.393504 2.193635 1.104642 8.127853 4.904239 6.411020 5.600156 5.044676 4.739512 6.184736 6.721690 8.449805 8.465683 3.114746 2.551530 0.000000 2.994301 5.228718 7.707417 7.045665 5.595272 6.918723 5.614458 4.516968 6.378421 5.296407 6.757395 5.339703 7.690265 6.433449 2.191595 1.103850 8.145810 4.390763 6.742805 5.852133 5.610982 5.029859 6.338711 5.601481 7.751977 8.460203 2.536274 3.111071 1.788096 0.000000 3.798988 6.618098 8.208045 8.052960 6.826522 7.691696 6.448823 5.054645 7.168612 6.501369 7.444172 5.404432 8.611339 7.441282 2.177730 1.105714 9.241803 4.913574 7.273593 6.727088 5.655852 4.766882 6.391554 7.001017 8.412425 9.287887 2.549774 2.530649 1.786777 1.790620 0.000000 6.534966 4.238463 5.040955 6.976611 5.383729 5.661525 4.497753 5.983157 3.543121 4.475650 4.872376 6.592199 2.141870 5.972067 8.373071 9.272223 1.096259 6.687712 4.193913 3.771401 6.346381 7.675672 6.548879 5.837094 6.285282 2.470761 8.628981 8.682407 9.213738 9.189930 10.319315 0.000000 5.126344 2.975146 5.213004 6.817389 4.776290 5.611575 3.811031 5.060501 2.808645 3.593880 4.753590 5.822981 2.143323 5.717265 7.021345 7.737414 1.096431 5.854655 3.654573 2.498662 5.490813 6.824016 6.090003 5.145773 6.452675 3.112739 7.419735 7.394111 7.578131 7.631835 8.817812 1.870844 0.000000 C11H16N2O3S 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 0 0 0 0 240.19429999999988 AuxInfo=1/0/N:17,16,12,13,15,9,8,10,11,14,7,5,6,2,3,4,1/E:(8,9)(12,13)(14,15)/CRV:1.3,4.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:33SO1O1O1NNCCCC3C3CC3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s5s7;s3s6s7;s8;s9;s4s5s6;s1;s15;s13;s8;s9;s9;s12;s12;s12;s5;s6;s13;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5056665 0.3230444 0.2796298 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= 9591 NPrTT= 47990 LenC2= 8754 LenP2D= 28198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.86D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1160.47996928594 -1159.98828706358 0.491682222361 -1160.73360571823 -0.745318654644 -1160.96886952643 -0.235263808204 -1160.97971522887 -0.010845702442 -1160.98510108625 -0.005385857378 -1160.98528307930 -0.000181993053 -1160.98538620512 -0.000103125818 -1160.98539470571 -0.000008500593 -1160.98534504406 0.000049661649 -1160.98534277733 0.000002266735 -1160.98534578109 -0.000003003761 -1160.98534571189 0.000000069204 -1160.98534580023 -0.000000088341 -1160.98534580637 -0.000000006147 -1160.98534580660 -0.000000000229 -1160.98534580660 0.000000000001 -1160.98534580664 -0.000000000035 -1160.98534581 18 1.156275427487e+03 -5.544211558434e+03 1.817972954224e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139744. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.66D-15 1.00D-09 XBig12= 2.62D+02 9.39D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.66D-15 1.00D-09 XBig12= 1.41D+02 2.46D+00. 99 vectors produced by pass 2 Test12= 9.66D-15 1.00D-09 XBig12= 4.10D-01 7.20D-02. 99 vectors produced by pass 3 Test12= 9.66D-15 1.00D-09 XBig12= 3.16D-04 1.79D-03. 66 vectors produced by pass 4 Test12= 9.66D-15 1.00D-09 XBig12= 5.08D-08 1.69D-05. 7 vectors produced by pass 5 Test12= 9.66D-15 1.00D-09 XBig12= 4.17D-12 2.14D-07. 3 vectors produced by pass 6 Test12= 9.66D-15 1.00D-09 XBig12= 1.18D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 472 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.812 0.518 155.751 -3.661 5.646 148.193 255.441 -9.471 304.744 -22.893 21.036 306.902 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2354.100S 2017-05-13T00:28:09.000+02:00 -88.08199 -18.78309 -18.77998 -18.77725 -14.07827 -14.07421 -10.07623 -10.04935 -10.04400 -9.97156 -9.96787 -9.93608 -9.91243 -9.90577 -9.90461 -9.90200 -9.89254 -7.68274 -5.70627 -5.70170 -5.69131 -1.01820 -0.99335 -0.98870 -0.90394 -0.86626 -0.78877 -0.73681 -0.70972 -0.68585 -0.64387 -0.63674 -0.61902 -0.61538 -0.57828 -0.54548 -0.53157 -0.52051 -0.49840 -0.47003 -0.45595 -0.44162 -0.41906 -0.41829 -0.41182 -0.40914 -0.40010 -0.39404 -0.38828 -0.38163 -0.36839 -0.36567 -0.35642 -0.34864 -0.34688 -0.33259 -0.32504 -0.32159 -0.31178 -0.30150 -0.28089 -0.27408 -0.27023 -0.26697 -0.25324 -0.23057 -0.22729 -0.19653 -0.10662 -0.06651 -0.02958 -0.01828 -0.00637 0.02062 0.03904 0.06088 0.06461 0.08219 0.08870 0.09866 0.10655 0.11814 0.11958 0.13043 0.13068 0.13177 0.13915 0.14368 0.14756 0.15535 0.15970 0.16391 0.16827 0.17230 0.17764 0.18258 0.18730 0.19482 0.21587 0.21736 0.23136 0.23940 0.25514 0.26095 0.26737 0.27282 0.27740 0.28190 0.28436 0.29393 0.30020 0.30719 0.31010 0.32217 0.32378 0.34092 0.34742 0.34989 0.36671 0.37532 0.39019 0.40093 0.40198 0.41896 0.42736 0.44254 0.44929 0.46737 0.46986 0.48067 0.49591 0.50579 0.51700 0.52739 0.53817 0.54310 0.55266 0.56236 0.57519 0.59154 0.60678 0.63217 0.65643 0.66834 0.67957 0.69659 0.71836 0.74347 0.75730 0.77721 0.79774 0.81319 0.82109 0.83506 0.84713 0.85680 0.87079 0.87506 0.87684 0.89922 0.91174 0.93145 0.94629 0.97089 0.98470 1.00762 1.02798 1.04386 1.06128 1.07280 1.08693 1.09580 1.11563 1.13775 1.14688 1.15712 1.16887 1.18998 1.19733 1.23684 1.28638 1.31030 1.33150 1.40491 1.43026 1.48239 1.61137 1.72969 1.75714 5.16747 5.20161 5.31509 7.41909 22.30986 22.38650 22.44383 22.48248 22.51172 22.58226 22.62139 22.62527 22.64732 22.66837 22.70210 31.43241 31.46536 41.50042 41.54217 41.55909 191.66031 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 30 31 32 33 S O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.194636 -0.185711 -0.211551 -0.220517 -0.372539 -0.377681 0.091817 -0.446596 -0.528495 0.190987 0.159941 -0.687346 -0.052956 0.148375 -0.574478 -0.657716 -0.580185 0.275058 0.237568 0.251077 0.245814 0.229866 0.261479 0.366832 0.365366 0.245127 0.243886 0.253789 0.231135 0.234077 0.221929 0.214298 0.232715 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 16 17 S O O O N N C C C C C C C C C C C 0.194636 -0.185711 -0.211551 -0.220517 -0.005706 -0.012315 0.091817 -0.171538 -0.039850 0.190987 0.159941 0.049812 0.192170 0.148375 -0.076803 0.029424 -0.133173 0.00000 9.48923620e-01 3.00173394e-01 6.65544539e-01 1.72811734e+02 5.18164670e-01 1.55750634e+02 -3.66053664e+00 5.64638326e+00 1.48193195e+02 -10.4984 -4.3713 -0.0024 -0.0020 -0.0018 14.6677 30.5365 36.4539 48.3696 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 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|A|A|A|A|A|A|A|A|A|A|A|A 30.4334 34.6573 48.3058 64.9798 68.6404 80.3508 108.3391 145.4572 151.8518 163.4855 168.6496 185.0731 225.4772 240.4809 241.1817 261.2585 297.2087 325.9533 352.3667 359.4743 373.4608 394.5667 437.7271 485.4361 509.9721 589.0539 605.1357 622.3012 627.4592 634.6198 653.3801 683.9535 709.8516 746.7605 770.3481 779.5119 792.4760 838.0560 908.5463 953.2260 955.4529 987.5742 988.8583 994.8483 998.9883 1017.4617 1031.0894 1056.2542 1065.5759 1086.8457 1118.1141 1146.2083 1184.0108 1227.9201 1244.2048 1269.3445 1277.5024 1289.1785 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18.897407 0.406082e+07 6.608614 15.216896 000048544 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4119 0.7630 1.6916 3.0432 -100.5919 -119.6161 -113.1732 4.6742 5.1732 1.5343 10.5352 -8.4891 -2.0461 4.6742 5.1732 1.5343 33.7101 -38.7154 -9.3369 19.3811 5.1500 -0.9641 8.4424 21.2106 8.7851 -15.2131 -3022.7013 -1995.2395 -1099.1297 29.2333 8.5164 71.0264 62.1908 33.7642 -27.5682 -854.8934 -734.5369 -408.5094 47.5684 -29.3587 -27.1428 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