Gaussian 09 GINC-KIMIK2075 CBGUSER 000292020 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 388.57009999999985 0 1 AuxInfo=1/0/N:17,18,14,21,22,13,23,16,12,19,20,15,3,1,2,10,9,11,7,8,5,6,4/E:(4,5)(10,11)(14,15)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1/rA:31ClClClSO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;;;s4;s9;s7s8;s4;s12;s12;s10;s11s13;s14;s16s17;s1s15;s2s15;s19;s20;s3s21s22;s9;s13;s14;s10;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8389.inp" -scrdir="/scratch/" chk=000292020.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292020 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 35 35 35 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 4 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 19 20 21 21 22 22 19 20 23 5 6 9 12 11 11 10 24 15 27 16 13 14 16 25 17 26 19 20 18 18 28 29 21 22 23 30 23 31 1.716 1.7165 1.7175 1.4449 1.4426 1.7403 1.7341 1.2186 1.2185 1.4236 1.0418 1.4459 1.0459 1.4803 1.3946 1.4006 1.4036 1.1024 1.3997 1.0998 1.4124 1.412 1.4063 1.3949 1.0919 1.0978 1.3959 1.3966 1.397 1.0941 1.397 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 4 4 10 9 9 15 7 7 8 4 4 13 12 12 16 12 12 17 10 10 19 11 11 13 14 14 18 16 16 17 1 1 15 2 2 15 19 19 23 20 20 23 3 3 21 4 4 4 4 4 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 9 12 9 12 12 10 24 24 15 27 27 8 16 16 13 14 14 16 25 25 17 26 26 19 20 20 13 18 18 18 28 28 17 29 29 15 21 21 15 22 22 23 30 30 23 31 31 21 22 22 122.4085 105.7139 109.3787 105.8038 108.8935 102.7924 118.7131 117.9034 108.1038 111.153 111.6754 112.2871 125.3859 117.3048 117.3085 120.096 119.4305 120.4728 118.8599 121.6551 119.4835 120.241 119.9832 119.7748 123.0196 119.4244 117.2912 119.4765 119.3754 121.1476 120.0768 119.9691 119.954 119.1974 119.6358 121.1668 119.9157 118.049 122.0352 120.3504 117.7857 121.8613 118.4465 120.6529 120.8964 118.5966 120.6594 120.7423 119.1467 119.0877 121.7656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 12 12 5 5 6 6 9 9 4 4 24 24 9 9 27 27 7 7 8 8 4 4 14 14 4 4 13 13 12 12 25 25 12 12 26 26 10 10 20 20 10 10 19 19 11 11 13 13 14 14 28 28 1 1 15 15 2 2 15 15 19 19 30 30 20 20 31 31 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 24 10 24 10 24 13 14 13 14 13 14 15 27 15 27 19 20 19 20 13 18 13 18 16 25 16 25 17 26 17 26 11 18 11 18 18 28 18 28 1 21 1 21 2 22 2 22 17 29 17 29 16 29 16 29 23 30 23 30 23 31 23 31 3 22 3 22 3 21 3 21 7.8101 -125.8987 138.978 5.2691 -106.8572 119.4339 -35.268 145.0263 -171.3948 8.8995 76.7113 -102.9945 108.4105 -17.8441 -113.8181 119.9273 -121.0412 65.0354 4.8747 -169.0488 176.0769 -4.1781 -4.21 175.535 -179.0411 1.3993 0.6616 -178.898 179.5648 -0.7847 -0.1397 179.5107 178.9895 -0.7509 -1.4411 178.8185 -0.3123 179.755 -179.9635 0.1038 6.5096 -173.5791 -179.4456 0.4657 -5.0619 174.3446 -179.3298 0.0767 -179.4313 0.5785 0.3093 -179.6808 0.2264 -179.7836 -179.8408 0.1492 179.2412 -0.0267 -0.6717 -179.9396 179.0327 -0.4939 -0.3884 -179.915 -179.6341 0.3415 -0.368 179.6076 -179.8487 0.1756 -0.3226 179.7018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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 31 31 31 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= 14535 NPrTT= 72134 LenC2= 12143 LenP2D= 36871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.15D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00454 0.00642 0.00896 0.01009 0.01248 0.01628 0.01719 0.01825 0.01985 0.02032 0.02058 0.02074 0.02081 0.02092 0.02100 0.02111 0.02121 0.02128 0.02134 0.02141 0.02148 0.02200 0.02217 0.02616 0.03317 0.06402 0.08320 0.09543 0.10341 0.12158 0.14109 0.15021 0.15811 0.15882 0.15993 0.16007 0.16014 0.16020 0.16171 0.20404 0.21992 0.22073 0.23248 0.23476 0.24072 0.24382 0.24680 0.25000 0.25001 0.25037 0.25099 0.25251 0.25307 0.26310 0.29004 0.30568 0.33451 0.33706 0.33887 0.33930 0.34086 0.34342 0.34453 0.34591 0.35091 0.36737 0.38752 0.39989 0.40670 0.40974 0.41247 0.41595 0.42182 0.43593 0.45077 0.45206 0.45492 0.45868 0.46034 0.46382 0.48733 0.55460 0.55906 0.66396 0.93608 0.96036 0.97737 RFO step: Lambda=-3.88759621D-07. 1 2 3 0.00165654 0.00000317 0.00000000 0.00000094 0.00000012 0.00000012 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 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 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 3.44258 3.42096 3.41511 3.13899 3.12114 4.53810 3.59258 2.43639 2.44113 2.55128 1.97836 2.66890 1.95432 2.80968 2.64408 2.65612 2.66540 2.06573 2.67536 2.07025 2.70125 2.69530 2.67005 2.66547 2.06789 2.06562 2.64344 2.66269 2.66431 2.06362 2.65542 2.06360 2.09993 1.61588 1.84055 2.15922 1.82839 1.89428 1.74133 1.61934 1.87773 2.15078 2.12666 1.97644 2.16647 2.05874 2.05794 2.06988 2.05907 2.15424 2.03638 2.13968 2.10691 2.06421 2.08643 2.13231 2.05239 2.19872 2.03168 2.06805 2.07897 2.13611 2.10206 2.09006 2.09107 2.07316 2.08329 2.12674 2.07741 2.05411 2.15166 2.14421 2.01841 2.12008 2.05590 2.10844 2.11877 2.08161 2.09071 2.11086 2.07714 2.08271 2.12331 -0.09141 -1.98300 2.17072 0.27913 -1.96322 2.42838 -0.66695 2.47616 -2.89942 0.24369 1.04634 -2.09373 1.55286 -1.31346 -3.05310 0.36377 -2.80452 0.36887 0.08307 -3.02672 3.08199 -0.07064 -0.06968 3.06087 -3.12464 0.03856 0.01534 -3.10464 3.14139 -0.02294 0.00140 3.12025 3.11028 -0.01988 -0.05249 3.10053 -0.01450 3.13096 -3.13272 0.01273 -0.02022 3.11806 3.09264 -0.05227 0.07585 -3.10082 -3.03427 0.07224 -3.12247 0.01828 0.00763 -3.13480 0.01015 -3.13059 -3.13531 0.00714 -3.14109 0.01402 0.00377 -3.12431 3.06446 -0.07742 -0.04444 3.09687 -3.12030 0.02769 0.00770 -3.12750 3.14018 -0.00783 -0.00113 3.13405 0.00008 0.00005 0.00004 -0.00005 -0.00017 0.00007 0.00000 -0.00004 -0.00003 0.00002 0.00001 -0.00004 -0.00002 -0.00009 0.00000 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00006 -0.00004 0.00000 -0.00017 -0.00004 0.00024 -0.00010 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00006 -0.00005 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00005 0.00003 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00001 -0.00004 -0.00004 0.00004 0.00004 0.00004 0.00004 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00010 0.00005 0.00011 0.00002 0.00038 -0.00042 0.00004 0.00003 -0.00009 0.00001 0.00004 0.00003 0.00009 0.00004 -0.00001 -0.00004 -0.00002 -0.00003 0.00001 -0.00004 0.00005 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00007 0.00007 0.00003 -0.00021 -0.00003 0.00028 -0.00003 -0.00042 -0.00013 0.00005 0.00006 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00010 -0.00008 0.00000 0.00008 -0.00008 0.00007 -0.00008 0.00001 -0.00004 0.00010 -0.00006 -0.00005 -0.00002 0.00007 0.00000 -0.00002 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00001 0.00005 0.00008 -0.00012 0.00004 -0.00004 0.00001 0.00003 -0.00005 0.00003 0.00002 -0.00003 -0.00002 0.00005 0.00028 0.00050 0.00011 0.00033 0.00018 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0.00008 0.00003 -0.00011 0.00002 -0.00005 0.00004 -0.00006 0.00009 -0.00005 0.00007 -0.00001 -0.00007 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00004 -0.00003 0.00008 -0.00009 -0.00001 0.00007 -0.00008 0.00004 0.00005 -0.00010 0.00003 0.00007 -0.00004 -0.00005 0.00008 0.00161 0.00154 0.00121 0.00114 0.00138 0.00131 -0.00105 -0.00071 -0.00136 -0.00102 -0.00084 -0.00050 0.00018 0.00088 -0.00044 0.00026 -0.00078 -0.00021 -0.00141 -0.00084 0.00022 0.00024 0.00036 0.00039 0.00028 0.00025 -0.00008 -0.00011 -0.00036 -0.00006 0.00000 0.00030 0.00019 0.00016 0.00022 0.00019 0.00002 0.00013 -0.00029 -0.00018 -0.00005 0.00047 -0.00057 -0.00004 0.00014 -0.00069 0.00070 -0.00012 -0.00018 -0.00014 -0.00015 -0.00011 0.00005 0.00001 -0.00006 -0.00010 0.00063 0.00025 0.00011 -0.00027 -0.00056 -0.00051 0.00022 0.00026 -0.00022 -0.00002 0.00016 0.00037 0.00006 -0.00015 0.00002 -0.00019 0.00024 0.00033 0.00020 0.00009 -0.00017 0.00110 -0.00069 0.00004 0.00003 -0.00008 0.00003 -0.00009 -0.00003 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-0.00003 -0.00018 -0.00016 -0.00007 -0.00005 0.00001 -0.00001 -0.00003 -0.00005 0.00060 0.00028 0.00013 -0.00019 -0.00054 -0.00054 0.00015 0.00014 -0.00023 0.00001 0.00008 0.00033 0.00010 -0.00014 0.00011 -0.00014 3.44281 3.42128 3.41530 3.13908 3.12097 4.53920 3.59189 2.43643 2.44117 2.55119 1.97839 2.66881 1.95429 2.80957 2.64415 2.65615 2.66539 2.06575 2.67535 2.07027 2.70117 2.69531 2.67006 2.66543 2.06788 2.06563 2.64343 2.66267 2.66427 2.06360 2.65543 2.06357 2.10008 1.61579 1.84071 2.15807 1.82832 1.89557 1.74081 1.61845 1.87781 2.15075 2.12674 1.97636 2.16647 2.05869 2.05797 2.07003 2.05907 2.15408 2.03647 2.13979 2.10672 2.06430 2.08631 2.13235 2.05229 2.19891 2.03157 2.06807 2.07894 2.13612 2.10208 2.09001 2.09109 2.07312 2.08329 2.12678 2.07731 2.05408 2.15179 2.14420 2.01828 2.12019 2.05578 2.10848 2.11885 2.08146 2.09077 2.11095 2.07707 2.08265 2.12345 -0.08952 -1.98096 2.17203 0.28060 -1.96166 2.43009 -0.66941 2.47403 -2.90210 0.24134 1.04427 -2.09548 1.55346 -1.31266 -3.05361 0.36346 -2.80582 0.36812 0.08161 -3.02764 3.08228 -0.07025 -0.06922 3.06143 -3.12443 0.03881 0.01521 -3.10474 3.14113 -0.02281 0.00148 3.12073 3.11052 -0.01976 -0.05228 3.10063 -0.01452 3.13098 -3.13315 0.01235 -0.02032 3.11844 3.09205 -0.05238 0.07602 -3.10139 -3.03356 0.07221 -3.12265 0.01813 0.00756 -3.13485 0.01016 -3.13059 -3.13534 0.00709 -3.14049 0.01430 0.00390 -3.12450 3.06393 -0.07796 -0.04429 3.09701 -3.12053 0.02770 0.00778 -3.12717 3.14027 -0.00798 -0.00102 3.13392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000037 0.009031 0.001656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.554059e-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 1 2 3 4 4 4 4 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 19 20 21 21 22 22 19 20 23 5 6 9 12 11 11 10 24 15 27 16 13 14 16 25 17 26 19 20 18 18 28 29 21 22 23 30 23 31 1.8217 1.8103 1.8072 1.6611 1.6516 2.4015 1.9011 1.2893 1.2918 1.3501 1.0469 1.4123 1.0342 1.4868 1.3992 1.4056 1.4105 1.0931 1.4157 1.0955 1.4294 1.4263 1.4129 1.4105 1.0943 1.0931 1.3988 1.409 1.4099 1.092 1.4052 1.092 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 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 5 5 5 6 6 9 4 4 10 9 9 15 7 7 8 4 4 13 12 12 16 12 12 17 10 10 19 11 11 13 14 14 18 16 16 17 1 1 15 2 2 15 19 19 23 20 20 23 3 3 21 4 4 4 4 4 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 9 12 9 12 12 10 24 24 15 27 27 8 16 16 13 14 14 16 25 25 17 26 26 19 20 20 13 18 18 18 28 28 17 29 29 15 21 21 15 22 22 23 30 30 23 31 31 21 22 22 120.317 92.5831 105.4558 123.7141 104.7591 108.5344 99.771 92.7812 107.5861 123.2309 121.8488 113.2415 124.1294 117.9569 117.911 118.5954 117.9759 123.4286 116.6763 122.5947 120.7173 118.2706 119.5439 122.1721 117.5931 125.9773 116.4064 118.4907 119.1162 122.3899 120.439 119.7514 119.8092 118.7832 119.3635 121.8533 119.0268 117.6916 123.2813 122.8543 115.6463 121.4715 117.7943 120.8046 121.3965 119.2674 119.7891 120.9435 119.0113 119.3307 121.6569 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 12 12 5 5 6 6 9 9 4 4 24 24 9 9 27 27 7 7 8 8 4 4 14 14 4 4 13 13 12 12 25 25 12 12 26 26 10 10 20 20 10 10 19 19 11 11 13 13 14 14 28 28 1 1 15 15 2 2 15 15 19 19 30 30 20 20 31 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 24 10 24 10 24 13 14 13 14 13 14 15 27 15 27 19 20 19 20 13 18 13 18 16 25 16 25 17 26 17 26 11 18 11 18 18 28 18 28 1 21 1 21 2 22 2 22 17 29 17 29 16 29 16 29 23 30 23 30 23 31 23 31 3 22 3 22 3 21 3 -5.2377 -113.6174 124.3728 15.9931 -112.4843 139.136 -38.2136 141.8734 -166.1245 13.9625 59.9508 -119.9622 88.9722 -75.2557 -174.9296 20.8424 -160.6873 21.1349 4.7595 -173.4184 176.5853 -4.0475 -3.9923 175.3749 -179.0288 2.2092 0.8792 -177.8828 179.9884 -1.3143 0.0799 178.7772 178.2061 -1.1393 -3.0072 177.6475 -0.8309 179.3906 -179.4919 0.7296 -1.1587 178.6516 177.195 -2.9947 4.3461 -177.6639 -173.8509 4.1391 -178.9044 1.0475 0.437 -179.6111 0.5813 -179.3693 -179.6403 0.409 -179.9711 0.8032 0.2162 -179.0096 175.5808 -4.4356 -2.5462 177.4373 -178.7799 1.5865 0.441 -179.1926 179.9188 -0.4487 -0.0646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 388.57009999999985 AuxInfo=1/0/N:17,18,14,21,22,13,23,16,12,19,20,15,3,1,2,10,9,11,7,8,5,6,4/E:(4,5)(10,11)(14,15)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1,21.1,22.1/rA:31ClClClSO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;;;s4;s9;s7s8;s4;s12;s12;s10;s11s13;s14;s16s17;s1s15;s2s15;s19;s20;s3s21s22;s9;s13;s14;s10;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.427987 0.000000 5.353933 5.349577 0.000000 4.288838 4.663884 7.755705 0.000000 3.475417 5.448803 7.856853 1.444897 0.000000 5.683094 5.229867 8.983772 1.442605 2.530440 0.000000 6.007238 7.671421 6.495352 6.275793 6.459636 7.301181 0.000000 3.922067 6.661923 5.348324 5.264551 5.102562 6.552025 2.165575 0.000000 4.033688 2.998659 6.674092 1.740267 2.545247 2.545012 6.713961 5.537598 0.000000 3.072191 3.000247 5.969228 2.726862 2.824846 3.746585 7.012712 5.472598 1.423637 0.000000 4.841540 6.769669 5.964072 5.204649 5.310081 6.331489 1.218650 1.218521 5.621505 5.853169 0.000000 4.577284 4.992102 7.294482 1.734078 2.599519 2.590021 4.717124 4.126740 2.715131 3.678174 3.764157 0.000000 3.859130 5.278233 6.427366 2.716123 3.018742 3.871498 3.571919 2.734863 3.367466 3.882091 2.491215 1.394606 0.000000 5.956059 5.548846 8.120166 2.712128 3.806701 2.899985 4.940619 4.943069 3.630695 4.816225 4.262760 1.400626 2.426491 0.000000 2.712319 2.718291 4.528172 3.631042 3.742103 4.810123 6.303087 4.713602 2.367057 1.445893 5.197270 3.982944 3.756291 5.109543 0.000000 4.846348 6.046820 6.487181 4.012863 4.391299 4.995199 2.309015 2.308954 4.593744 5.129839 1.480326 2.409257 1.403571 2.782490 4.755141 0.000000 6.637505 6.296589 8.173218 4.017879 4.967824 4.295996 4.127482 4.722927 4.799268 5.874102 3.768414 2.428099 2.812830 1.399706 5.888950 2.416086 0.000000 6.176055 6.526168 7.408512 4.538123 5.212271 5.177906 2.734200 3.573273 5.202904 6.012640 2.492274 2.804212 2.447374 2.421168 5.744514 1.406308 1.394936 0.000000 1.715965 4.006740 3.979818 4.332970 4.067440 5.683566 5.813925 3.939686 3.497949 2.512165 4.706269 4.446071 3.789812 5.687818 1.412359 4.646973 6.294465 5.857122 0.000000 4.002444 1.716465 3.981097 4.490095 4.927429 5.475197 6.615405 5.320378 2.989467 2.467827 5.653804 4.625804 4.472471 5.486529 1.411964 5.221204 6.121345 6.008617 2.411874 0.000000 2.673143 4.517080 2.690418 5.567203 5.380212 6.915235 5.683036 3.895831 4.689890 3.790646 4.744437 5.388856 4.525617 6.513939 2.456577 5.034557 6.880430 6.232562 1.395885 2.801126 0.000000 4.513284 2.670505 2.689634 5.687300 6.061112 6.738700 6.499372 5.293970 4.316202 3.760684 5.686062 5.532291 5.109235 6.328266 2.454759 5.565088 6.710495 6.366159 2.797600 1.396567 2.440862 0.000000 3.968469 3.968062 1.717483 6.124687 6.228852 7.351818 6.035806 4.620917 4.994943 4.252363 5.243802 5.849871 5.115476 6.783057 2.810690 5.465671 7.056850 6.462486 2.399524 2.401997 1.396961 1.396982 0.000000 4.944233 2.739344 7.204837 2.410571 3.338256 2.664083 7.586493 6.517674 1.041818 2.008454 6.540606 3.472589 4.297664 4.113930 3.004400 5.450607 5.317421 5.894907 4.294631 3.294873 5.426069 4.663074 5.551756 0.000000 2.797964 5.276208 5.974468 2.897871 2.726861 4.258283 3.900853 2.421722 3.358031 3.460364 2.694893 2.184964 1.102446 3.435717 3.244636 2.169917 3.914968 3.439059 2.979034 4.203684 3.785810 4.813339 4.617398 4.382557 0.000000 6.669288 5.726817 8.925109 2.857329 4.105802 2.477292 6.018466 6.021098 3.784854 5.122209 5.362600 2.170504 3.421211 1.099841 5.636255 3.882328 2.167438 3.415997 6.393623 5.959052 7.311901 6.922742 7.528258 4.018405 4.344613 0.000000 2.546351 4.038479 6.450519 2.729716 2.287836 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19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97474 1.00927 1.09008 0.93970 1.79960 1.80021 1.78889 0.22679 0.22720 0.22792 0.89176 0.89446 0.75288 0.84290 0.88903 0.64341 0.74382 1.22404 0.97449 1.00950 1.09099 0.92098 1.79988 1.79490 1.79411 0.22705 0.22772 0.22759 0.89229 0.82647 0.81859 0.86539 0.78214 0.75554 0.74382 1.22404 0.97441 1.00985 1.08999 0.92332 1.78505 1.80117 1.80268 0.22815 0.22732 0.22695 0.70537 0.90487 0.92690 0.55801 0.91650 0.93217 0.74091 1.22757 0.97498 1.00609 1.15409 0.38466 1.79950 1.79975 1.80058 0.20813 0.20825 0.20732 0.74227 0.75126 0.75941 0.37731 0.44854 0.28755 1.13253 0.85904 0.95735 1.02289 1.20901 1.23870 0.96526 0.45469 0.45649 0.25161 1.13253 0.85902 0.95922 1.01926 1.02436 1.20861 1.18066 0.30407 0.44055 0.42293 1.13261 0.85891 0.98355 0.90807 1.22923 0.97003 1.14799 0.38493 0.22107 0.33516 1.13260 0.85891 0.98276 0.91080 1.14849 1.23296 0.96651 0.33746 0.37451 0.22541 1.15942 0.83086 0.82568 0.83719 0.98157 1.00118 1.04422 0.28472 0.33252 0.33955 1.15944 0.83080 0.84320 0.82290 0.87191 1.20201 0.93163 0.07649 0.46148 0.14992 1.15949 0.83052 0.90104 0.55764 1.01334 0.99150 0.98224 0.22653 0.15212 0.14925 1.17422 0.81387 0.75143 0.51172 0.90673 0.86006 0.90960 0.08340 -0.00316 0.01999 1.17434 0.81390 0.75427 0.57126 0.85334 0.85569 0.91729 0.11605 0.07515 0.18998 1.17439 0.81400 0.75747 0.56585 0.87313 0.87957 0.85828 0.19991 0.08805 0.04479 1.17432 0.81391 0.75936 0.26437 0.84136 0.85234 0.89452 -0.05499 -0.02511 -0.24131 1.17436 0.81392 0.76897 0.35611 0.81115 0.87061 0.90537 0.06694 -0.04076 -0.09290 1.17438 0.81411 0.75771 0.52317 0.85812 0.86593 0.89904 0.08558 0.02100 0.15812 1.17439 0.81402 0.75883 0.56840 0.84944 0.89825 0.86756 0.13334 0.17287 0.12494 1.17431 0.81387 0.74317 0.69009 0.92486 0.86910 0.82176 0.09876 0.18515 0.01040 1.17433 0.81388 0.74970 0.64974 0.91318 0.82710 0.86732 0.08792 0.14183 0.02327 1.17432 0.81403 0.74977 0.50446 0.89156 0.85413 0.89434 0.05225 0.18132 0.10427 1.17432 0.81403 0.74893 0.51105 0.89154 0.83830 0.91096 0.04348 0.14940 0.16465 1.17435 0.81401 0.75345 0.61121 0.80858 0.87321 0.92565 -0.03198 0.15074 0.06097 0.47217 0.15554 0.49715 0.18962 0.50458 0.20439 0.47932 0.19455 0.51307 0.23126 0.50418 0.20256 0.50595 0.21078 0.50735 0.21216 0.4046 -0.1414 -3.5514 3.5772 -170.7561 -166.6834 -153.6591 13.3075 -10.5003 -4.7506 -7.0566 -2.9839 10.0404 13.3075 -10.5003 -4.7506 62.2483 90.9869 -46.9134 73.1181 65.9028 -36.8537 40.6780 58.6401 -23.1176 -17.1104 -5871.2220 -4287.9767 -1807.4925 -249.7818 130.0853 -284.4161 197.4992 118.7472 135.5645 -1626.7610 -1160.6244 -915.9201 60.0651 45.6795 -70.0561 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 0 388.57009999999985 AuxInfo=1/0/N:21,22,23,19,20,15,3,1,2,9,10;17,18,14,13,16,12,11,7,8,5,6,4/E:(1,2)(4,5)(8,9);(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:31ClClClS3O1O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;;;;s9;s7s8;s4;s12;s12;s10;s11s13;s14;s16s17;s1s15;s2s15;s19;s20;s3s21s22;s9;s13;s14;s10;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.649977 0.000000 5.530133 5.489283 0.000000 4.824362 4.456852 7.509331 0.000000 3.540822 4.770251 6.472681 1.661080 0.000000 5.949016 5.921952 9.118340 1.651636 2.873471 0.000000 8.914045 5.588784 6.643239 6.484403 6.640743 7.571542 0.000000 6.850496 4.033451 4.533083 5.397374 5.180519 6.813880 2.280319 0.000000 4.277820 2.989899 6.938951 2.401458 2.980896 3.591368 7.172879 5.688027 0.000000 2.987245 3.261570 6.056631 2.947908 2.728740 4.278454 7.470598 5.673232 1.350078 0.000000 7.646088 4.540960 5.816457 5.335388 5.416896 6.547050 1.289281 1.291792 5.965950 6.201863 0.000000 6.109029 4.266611 7.350808 1.901110 2.838404 2.818147 4.772210 4.162849 3.504810 4.161500 3.753325 0.000000 5.988575 3.711229 6.196275 2.849247 3.172169 4.101123 3.645838 2.767301 3.874112 4.254875 2.490130 1.399186 0.000000 7.426922 5.291172 8.641546 2.845488 4.031074 3.021827 5.030279 5.029943 4.538285 5.392179 4.294751 1.405559 2.469849 0.000000 2.808754 2.848324 4.648135 3.647634 3.031019 5.195229 6.785045 4.754845 2.430476 1.412323 5.518191 4.380494 4.012495 5.738769 0.000000 7.287907 4.372962 6.616982 4.151979 4.537864 5.195789 2.381219 2.382743 5.128812 5.576060 1.486816 2.391473 1.410467 2.808152 5.213155 0.000000 8.500410 5.777691 8.922433 4.167611 5.176290 4.424093 4.191294 4.810805 5.660847 6.489464 3.788636 2.421755 2.848014 1.415739 6.629078 2.430038 0.000000 8.450897 5.384558 8.014994 4.697186 5.395232 5.352147 2.781650 3.654952 5.917152 6.576617 2.500278 2.796195 2.474043 2.452995 6.417332 1.412931 1.410504 0.000000 1.821733 4.134002 4.071266 4.476099 3.354177 5.944543 7.419712 5.258158 3.674337 2.430672 6.168069 5.292790 4.840804 6.688883 1.429441 6.015791 7.571389 7.293030 0.000000 4.113779 1.810292 4.091761 4.244379 3.899738 5.868427 5.841436 3.794155 3.019363 2.528975 4.644806 4.388643 3.682290 5.690581 1.426289 4.605252 6.320247 5.868461 2.427150 0.000000 2.764774 4.638643 2.779420 5.542905 4.329888 7.068289 7.242281 4.988313 4.890567 3.740383 6.080342 6.026293 5.288399 7.428098 2.488899 6.251657 8.124184 7.621186 1.398850 2.834163 0.000000 4.621663 2.733228 2.780001 5.340279 4.751821 6.991374 5.559153 3.345694 4.408534 3.800649 4.470659 5.217917 4.210452 6.511901 2.473476 4.860386 6.935095 6.226816 2.800167 1.409032 2.458027 0.000000 4.075284 4.055437 1.807196 5.885050 4.915351 7.506201 6.322009 4.045030 5.159259 4.250242 5.251231 5.960791 4.975866 7.316941 2.841169 5.691914 7.801998 7.098801 2.404967 2.428140 1.409891 1.405187 0.000000 4.591519 3.920023 7.881243 2.665892 3.409346 3.401330 8.084088 6.692682 1.046901 1.942369 6.897795 4.066438 4.689550 4.912722 3.270420 5.947645 6.143492 6.594802 4.361625 4.014817 5.672908 5.406121 6.083314 0.000000 5.124916 3.283247 5.178860 2.993384 2.821290 4.490060 3.981628 2.441836 3.606119 3.658367 2.703732 2.191010 1.093135 3.466135 3.139093 2.181628 3.940678 3.460754 3.847309 2.806834 4.205554 3.234038 3.901532 4.530116 0.000000 7.722575 5.963298 9.516983 2.929079 4.300690 2.497588 6.109227 6.093942 4.729555 5.673621 5.389691 2.166642 3.446309 1.095530 6.250834 3.903099 2.203677 3.458042 7.202116 6.381098 8.076586 7.327644 8.102325 4.871439 4.352041 0.000000 2.362871 4.283654 6.480891 3.258800 2.776888 4.355117 8.302877 6.477750 2.089439 1.034180 7.020926 4.766226 4.982622 5.964622 2.053511 6.356411 7.155235 7.332627 2.504285 3.388363 3.902702 4.525354 4.708568 2.241075 4.380731 6.125489 0.000000 9.514641 6.729584 9.988331 5.022455 6.124246 4.992021 4.851660 5.781075 6.552064 7.460965 4.670309 3.416853 3.942261 2.176997 7.679265 3.424739 1.094278 2.172910 8.640475 7.377586 9.215396 8.006637 8.892133 6.937703 5.034824 2.542221 8.102159 0.000000 9.419134 6.101822 8.482798 5.789922 6.442327 6.410843 2.436769 3.975139 6.931799 7.580796 2.694799 3.888858 3.451014 3.454462 7.333258 2.169293 2.193557 1.093080 8.183456 6.658596 8.393404 6.868090 7.748191 7.630761 4.344600 4.381694 8.366028 2.531448 0.000000 2.884830 5.729834 2.927938 6.318601 4.941457 7.761776 7.995324 5.770289 5.820962 4.601593 6.876818 6.872239 6.153760 8.265192 3.474250 7.095553 8.967880 8.460758 2.171145 3.926142 1.092021 3.450696 2.187343 6.528310 5.079863 8.889382 4.574163 10.053149 9.215350 0.000000 5.713667 2.821005 2.922643 6.002055 5.586154 7.638210 5.066955 2.998023 5.096669 4.691650 4.140044 5.577305 4.438257 6.757489 3.456998 4.786362 6.975481 6.109125 3.892164 2.169498 3.448385 1.092012 2.178320 6.117996 3.601858 7.653065 5.500802 8.008730 6.604037 4.355872 0.000000 0.2194639 0.1617821 0.1120617 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= 258 259 259 260 260 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 14535 NPrTT= 72134 LenC2= 11949 LenP2D= 36001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.48D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 264 264 264 264 264 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2702.84897648523 -2703.10005723847 -0.251080753245 -2703.36968062121 -0.269623382737 -2699.61419885951 3.755481761697 -2703.15988377950 -3.545684919987 -2703.57332645578 -0.413442676282 -2703.58601536684 -0.012688911061 -2703.59556493090 -0.009549564060 -2703.60029330090 -0.004728370001 -2703.60135289660 -0.001059595690 -2703.60139758483 -0.000044688232 -2703.60140315448 -0.000005569650 -2703.60190496599 -0.000501811513 -2703.60190783071 -0.000002864723 -2703.60190709856 0.000000732152 -2703.60190791255 -0.000000813990 -2703.60190799602 -0.000000083464 -2703.60190800121 -0.000000005193 -2703.60190800217 -0.000000000964 -2703.60190800232 -0.000000000142 -2703.60190800226 0.000000000053 -2703.60190800224 0.000000000020 -2703.60190800 22 2.697225866402e+03 -1.168270425046e+04 3.633848035825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253800 IEndB= 253800 NGot= 402653184 MDV= 402493587 LenX= 402493587 LenY= 402415862 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59166753e-01 -5.56432275e-02 -1.39723941e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 17 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.022510468 0.015210324 0.042195961 0.019437820 -0.030352673 -0.029776070 -0.043950722 0.013277116 -0.008869322 -0.094706198 0.009455956 -0.071049071 -0.017942237 0.027279331 0.186718022 0.162624101 -0.060322420 -0.079456183 -0.021205220 0.080063958 -0.049118300 -0.045602841 -0.034692166 0.078746333 -0.022777390 -0.053412802 -0.013964213 -0.013685528 0.022637633 0.006581951 0.053232135 -0.037094985 -0.022533814 -0.014805255 0.049061123 -0.029758004 -0.013257142 0.001243326 0.014598284 0.013865343 -0.010461448 -0.007392020 0.004997729 -0.008568332 0.007024587 0.014345860 -0.009523977 -0.006654865 0.004149221 0.001006409 -0.005830641 -0.009348981 0.013173335 -0.002790058 -0.015423408 -0.013898074 -0.029027660 -0.014082394 0.020334674 0.019881504 -0.004184449 0.004461508 0.003509796 -0.001717670 -0.001110781 -0.005359925 0.025359513 -0.007123405 0.006417581 0.009795388 0.015303441 0.001387824 0.002474772 0.002174615 -0.003366109 -0.002095135 0.000553997 0.002561003 -0.000227880 -0.006370538 -0.005230626 0.000752972 0.000062592 -0.000908422 0.000158824 -0.002043580 0.002185863 0.000823677 -0.000197820 -0.000783624 0.000484627 -0.000126335 0.000060219 0.186718022 0.037347787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2703.71880520260 -2703.71891476941 -0.000109566818 -2703.71888957688 0.000025192530 -2703.71891574663 -0.000026169750 -2703.71891751848 -0.000001771843 -2703.71894854998 -0.000031031508 -2703.71893487681 0.000013673174 -2703.71895029758 -0.000015420775 -2703.71894873003 0.000001567553 -2703.71895076342 -0.000002033390 -2703.71895160422 -0.000000840801 -2703.71895160486 -0.000000000643 -2703.71895160567 -0.000000000807 -2703.71895160583 -0.000000000155 -2703.71895160586 -0.000000000036 -2703.71895161 15 2.694666114598e+03 -1.150778406319e+04 3.549191786333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253800 IEndB= 253800 NGot= 402653184 MDV= 402493587 LenX= 402493587 LenY= 402415862 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.749154 -100.734369 -100.731311 -88.252654 -18.815386 -18.814881 -18.764943 -18.764388 -14.225782 -14.130946 -14.088203 -10.016449 -10.015880 -10.013791 -10.005445 -9.995261 -9.974799 -9.962481 -9.960509 -9.958960 -9.956399 -9.955577 -9.953014 -9.227978 -9.213190 -9.210220 -7.846536 -7.053871 -7.040104 -7.039636 -7.039403 -7.036311 -7.025371 -7.023986 -7.022182 -7.021590 -5.867296 -5.865452 -5.860640 -1.124434 -0.995394 -0.969227 -0.945449 -0.871462 -0.865709 -0.838483 -0.832673 -0.822888 -0.784866 -0.764767 -0.761499 -0.732266 -0.709406 -0.682299 -0.663695 -0.637160 -0.607673 -0.583963 -0.580255 -0.558636 -0.545470 -0.520028 -0.513602 -0.483047 -0.479234 -0.474698 -0.471122 -0.465133 -0.452035 -0.442727 -0.440383 -0.432626 -0.428894 -0.427363 -0.402825 -0.389620 -0.389073 -0.378304 -0.374344 -0.369012 -0.360584 -0.354498 -0.347006 -0.333258 -0.324762 -0.308634 -0.294467 -0.293215 -0.284081 -0.277681 -0.275101 -0.273338 -0.271624 -0.259173 -0.256387 -0.251981 -0.245122 -0.240584 -0.235777 -0.209796 -0.152899 -0.151241 -0.090774 -0.089804 -0.082965 -0.070353 -0.066819 -0.032758 -0.026116 -0.022331 -0.020444 0.005928 0.019495 0.048473 0.052304 0.061039 0.066146 0.101938 0.107485 0.111710 0.119238 0.120439 0.128986 0.133903 0.142972 0.158604 0.169980 0.179008 0.194899 0.197219 0.208203 0.223695 0.226253 0.240623 0.245262 0.255768 0.274095 0.284540 0.289189 0.291853 0.300604 0.302923 0.309925 0.312373 0.322474 0.328392 0.332341 0.338372 0.339184 0.350631 0.352287 0.357810 0.362650 0.366268 0.373744 0.376408 0.381563 0.386300 0.393839 0.401139 0.401729 0.420714 0.424789 0.433792 0.446664 0.463475 0.472842 0.483187 0.489378 0.498431 0.507330 0.511085 0.520561 0.535563 0.542794 0.549209 0.566744 0.571001 0.579763 0.590966 0.595014 0.598456 0.608890 0.615029 0.635448 0.639157 0.647644 0.654349 0.664372 0.666984 0.675220 0.677966 0.694242 0.701341 0.717152 0.726012 0.737586 0.744300 0.755338 0.775540 0.786102 0.790416 0.798216 0.803598 0.820925 0.832486 0.841008 0.867290 0.880228 0.893945 0.899501 0.915665 0.922982 0.934745 0.947041 0.975012 0.988666 0.999111 1.013975 1.040840 1.058026 1.074853 1.080940 1.112053 1.142666 1.160185 1.176502 1.232066 1.254105 1.302583 1.331973 1.356443 1.363855 1.429385 1.446521 1.463492 1.551978 1.561053 1.743230 5.074387 5.088328 5.190353 5.837388 5.850688 5.867047 5.875581 5.878625 5.884805 5.889987 5.898919 5.924306 7.362932 8.729118 8.841475 8.857541 22.202759 22.227428 22.477154 22.513701 22.524686 22.534178 22.602321 22.611737 22.634345 22.657426 22.731268 22.743218 31.328344 31.363905 31.441590 41.403787 41.437992 41.444311 41.543765 191.600582 217.618280 217.754714 217.770170 137.016832 137.016811 137.016861 121.097365 29.116722 29.116600 29.119943 29.119668 22.046826 22.045611 22.049193 15.955782 15.955134 15.956115 15.956269 15.954509 15.953216 15.953617 15.952877 15.953650 15.954527 15.954628 15.955695 21.398407 21.398401 21.398237 18.402987 20.479302 20.497013 20.478507 20.498710 20.478767 20.497524 20.498886 20.497825 20.498117 17.464493 17.470057 17.477180 2.499886 2.036905 2.820545 2.600940 1.846035 2.853500 1.601459 2.439792 2.477475 2.574537 2.346206 1.873984 1.718454 2.141792 2.109886 2.020421 2.411613 1.699134 1.733156 1.911009 1.591855 2.305435 1.621973 1.781601 1.703784 1.467394 1.764545 1.849496 2.047843 1.473783 1.894850 1.949878 1.717795 1.785958 1.342007 1.435696 2.095721 2.242634 1.633984 1.511762 1.581707 1.537597 1.623351 1.790142 1.947811 2.188275 2.287666 2.307453 2.322498 2.275319 1.492692 1.773556 1.874608 2.318974 1.966275 1.939507 2.450241 2.188673 2.286341 2.343636 2.249148 2.454955 2.474742 1.784554 1.885865 2.463670 1.914987 1.863711 2.952056 2.773233 2.791973 2.627583 2.726793 1.488113 2.426864 2.574588 2.016238 2.050579 1.778984 1.570301 1.372548 1.756027 1.764512 1.589007 1.704919 1.814006 2.021313 1.886806 1.971522 1.847771 1.846452 2.062403 1.369179 1.446767 1.397706 1.317445 1.454762 1.479949 1.446771 1.655693 1.823638 1.557419 1.603059 1.939290 1.990879 1.678932 1.852457 1.777096 1.929301 1.718298 2.011304 2.224965 2.147218 1.840162 2.179940 2.041056 2.174103 2.161841 2.198682 2.060449 2.000731 1.958424 2.109950 2.000282 2.003294 1.858985 2.059148 2.470714 2.310263 2.281182 2.419974 2.467618 2.301213 3.040960 2.545933 2.840520 2.249864 2.271069 3.078041 2.392277 2.289014 2.590241 3.104898 2.828841 2.309485 2.378307 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6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97508 1.00957 1.09362 0.93798 1.79912 1.79915 1.78880 0.22729 0.22765 0.22829 0.88004 0.87682 0.74672 0.86838 0.89089 0.69008 0.74386 1.22398 0.97516 1.00933 1.09868 0.92188 1.80256 1.80226 1.78210 0.22692 0.22742 0.22894 0.92532 0.91601 0.66082 0.91449 0.94874 0.55520 0.74385 1.22400 0.97485 1.00997 1.09410 0.92629 1.78681 1.79715 1.80328 0.22852 0.22792 0.22697 0.72089 0.85024 0.93338 0.65045 0.85550 0.94837 0.74115 1.22719 0.97975 1.00400 1.15522 0.65356 1.79425 1.79959 1.79578 0.20891 0.21039 0.20964 0.67042 0.71425 0.67994 0.27798 0.64762 0.41003 1.13286 0.85895 0.97620 1.02131 1.06495 1.19326 0.99214 0.42600 0.50633 0.38718 1.13288 0.85892 0.98084 1.01406 0.82072 1.21446 1.21238 0.29794 0.50855 0.51306 1.13277 0.85881 0.99250 0.93131 1.36425 0.92834 0.99111 0.44465 0.24345 0.30885 1.13275 0.85882 0.98885 0.94060 1.10427 1.13424 1.04934 0.30489 0.35110 0.33908 1.16022 0.82992 0.91743 0.93101 0.86456 0.91588 0.99261 0.13549 0.25308 0.29023 1.15923 0.83102 0.83998 0.73191 0.97231 1.08369 1.01072 0.17687 0.36730 0.19749 1.15967 0.83046 0.89524 0.64860 0.99764 0.95472 0.95416 0.16655 0.14766 0.22077 1.17446 0.81386 0.74933 0.62607 0.93386 0.80466 0.82631 -0.05206 0.07921 0.12809 1.17436 0.81392 0.75781 0.55958 0.95001 0.84652 0.82570 0.10604 0.11043 0.15239 1.17442 0.81403 0.75976 0.56157 0.95845 0.84700 0.79522 0.16427 0.07523 0.09095 1.17429 0.81403 0.76139 0.25597 0.82889 0.84974 0.91534 -0.00918 0.09891 -0.49395 1.17441 0.81396 0.76998 0.35983 0.79381 0.88896 0.88777 -0.07722 -0.03556 0.03861 1.17441 0.81414 0.75795 0.53220 0.92851 0.85373 0.82222 0.05139 0.07725 0.16087 1.17440 0.81406 0.75879 0.56107 0.90739 0.87748 0.82407 0.07599 0.17749 0.18385 1.17444 0.81389 0.74082 0.73837 0.89347 0.84858 0.80305 0.14504 0.21021 -0.06522 1.17443 0.81393 0.73993 0.69529 0.89743 0.87036 0.78117 0.15531 0.22744 -0.08478 1.17433 0.81405 0.75215 0.52686 0.87005 0.81381 0.94859 0.07006 0.13889 0.12807 1.17436 0.81403 0.75536 0.51112 0.86856 0.82027 0.93523 0.05834 0.15198 0.09170 1.17447 0.81401 0.74949 0.65493 0.78609 0.81519 0.94308 0.02843 0.16547 -0.00848 0.49847 0.21433 0.50149 0.18223 0.50361 0.19490 0.47947 0.18253 0.51229 0.23635 0.50569 0.20294 0.50513 0.20591 0.50359 0.19613 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 Cl Cl Cl S O O O O N N N C C C C C C C C C C C C H H H H H H H H -0.007315 0.036313 -0.002539 0.820322 -0.559169 -0.553799 -0.196036 -0.203952 -0.290427 -0.370521 0.024525 -0.083806 -0.296764 -0.240891 0.804559 0.385443 -0.172666 -0.354594 -0.302641 -0.270510 -0.236859 -0.180943 -0.122675 0.287205 0.316282 0.301486 0.338003 0.251358 0.291375 0.288957 0.300278 0.00000 3.37569211e-02 -1.27699326e+00 -5.37313604e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0858 -3.2458 -1.3657 3.5225 -168.6477 -149.9253 -159.6687 12.4563 -18.7857 -6.0783 -9.2338 9.4886 -0.2548 12.4563 -18.7857 -6.0783 101.7613 54.8435 -31.2370 114.3909 57.9594 -49.6649 43.8123 39.9484 14.8293 -29.4330 -5887.0946 -3698.3979 -2939.4678 -185.9717 371.3879 -340.9333 1039.4063 457.8045 1014.6705 -1520.7115 -1359.6622 -1117.2871 308.7762 87.3792 -20.3788 0 -2703.7189516 6.084E-9 4.768E-5 -6.8651188,7.0545566,-0.1894377,9.2609288,-13.9667064,-4.5190895 C01 [X(C12H8Cl3N3O4S1)] 0.0337569 -1.2769933 -0.5373136 @ 0.000039185 -0.000046836 0.000053123 0.000011540 -0.000026973 -0.000047787 -0.000033294 0.000013038 0.000006892 0.000109371 0.000165381 0.000076470 0.000016341 -0.000037631 -0.000048844 -0.000163144 -0.000060876 -0.000074157 0.000010791 -0.000031181 0.000031146 0.000019945 0.000016623 -0.000000392 0.000024774 -0.000141679 -0.000029469 -0.000060243 0.000011913 0.000070695 0.000047054 -0.000007007 0.000000614 -0.000019246 0.000028983 0.000089455 0.000056711 0.000004015 -0.000031713 0.000045353 -0.000003254 0.000002419 0.000043383 0.000002364 -0.000035967 -0.000160186 0.000052277 -0.000010235 -0.000027528 0.000025640 -0.000008275 0.000056955 -0.000021090 0.000005533 -0.000024829 0.000031977 -0.000098105 -0.000009011 0.000031689 0.000073943 0.000000310 0.000001466 0.000025832 -0.000033001 0.000005334 -0.000036245 0.000049744 -0.000038482 0.000011069 0.000016549 0.000006004 -0.000008147 -0.000014937 -0.000002761 0.000006186 -0.000005641 0.000001613 -0.000000446 0.000012260 0.000023363 -0.000023427 -0.000005801 0.000005888 0.000003508 -0.000011683 0.000010871 0.000001678 0.000000706 -0.000015941 -0.000006440 0.000007568 -0.000004725 0.000001088 388.57009999999985 AuxInfo=1/0/N:21,22,23,19,20,15,3,1,2,9,10;17,18,14,13,16,12,11,7,8,5,6,4/E:(1,2)(4,5)(8,9);(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:31ClClClS3O1O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;;;;s9;s7s8;s4;s12;s12;s10;s11s13;s14;s16s17;s1s15;s2s15;s19;s20;s3s21s22;s9;s13;s14;s10;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000292020 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H8Cl3N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.57009999999985 0 1 AuxInfo=1/0/N:21,22,23,19,20,15,3,1,2,9,10;17,18,14,13,16,12,11,7,8,5,6,4/E:(1,2)(4,5)(8,9);(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:31ClClClS3O1O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;;;;s9;s7s8;s4;s12;s12;s10;s11s13;s14;s16s17;s1s15;s2s15;s19;s20;s3s21s22;s9;s13;s14;s10;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9537.inp" -scrdir="/scratch/" chk=000292020-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 000292020 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 35 35 35 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000290 0.000063 0.040966 0.015216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.855797e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2560.2072428603 278 632 278 100 100 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 31 31 31 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 0 388.57009999999985 AuxInfo=1/0/N:21,22,23,19,20,15,3,1,2,9,10;17,18,14,13,16,12,11,7,8,5,6,4/E:(1,2)(4,5)(8,9);(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:31ClClClS3O1O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;;;;s9;s7s8;s4;s12;s12;s10;s11s13;s14;s16s17;s1s15;s2s15;s19;s20;s3s21s22;s9;s13;s14;s10;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.649977 0.000000 5.530133 5.489283 0.000000 4.824362 4.456852 7.509331 0.000000 3.540822 4.770251 6.472681 1.661079 0.000000 5.949016 5.921953 9.118340 1.651637 2.873471 0.000000 8.914045 5.588783 6.643238 6.484402 6.640743 7.571542 0.000000 6.850496 4.033452 4.533083 5.397374 5.180519 6.813880 2.280319 0.000000 4.277820 2.989899 6.938950 2.401458 2.980896 3.591368 7.172878 5.688027 0.000000 2.987245 3.261569 6.056631 2.947909 2.728741 4.278454 7.470598 5.673232 1.350078 0.000000 7.646088 4.540960 5.816457 5.335388 5.416897 6.547051 1.289280 1.291792 5.965950 6.201863 0.000000 6.109029 4.266611 7.350808 1.901110 2.838403 2.818147 4.772209 4.162849 3.504810 4.161500 3.753326 0.000000 5.988574 3.711230 6.196275 2.849247 3.172169 4.101123 3.645838 2.767302 3.874111 4.254874 2.490131 1.399185 0.000000 7.426922 5.291172 8.641545 2.845487 4.031073 3.021827 5.030279 5.029944 4.538284 5.392178 4.294752 1.405559 2.469848 0.000000 2.808753 2.848324 4.648135 3.647634 3.031019 5.195229 6.785045 4.754846 2.430476 1.412323 5.518191 4.380494 4.012495 5.738768 0.000000 7.287907 4.372962 6.616981 4.151978 4.537864 5.195789 2.381218 2.382743 5.128811 5.576059 1.486817 2.391473 1.410467 2.808152 5.213155 0.000000 8.500410 5.777691 8.922432 4.167611 5.176290 4.424094 4.191293 4.810806 5.660847 6.489464 3.788636 2.421755 2.848014 1.415740 6.629078 2.430038 0.000000 8.450896 5.384559 8.014994 4.697185 5.395232 5.352147 2.781650 3.654952 5.917151 6.576617 2.500278 2.796195 2.474043 2.452995 6.417332 1.412931 1.410504 0.000000 1.821733 4.134002 4.071267 4.476099 3.354178 5.944543 7.419712 5.258158 3.674337 2.430671 6.168070 5.292790 4.840804 6.688883 1.429442 6.015791 7.571390 7.293030 0.000000 4.113778 1.810292 4.091761 4.244378 3.899738 5.868427 5.841435 3.794156 3.019362 2.528974 4.644806 4.388643 3.682290 5.690580 1.426289 4.605251 6.320247 5.868461 2.427150 0.000000 2.764774 4.638644 2.779420 5.542905 4.329889 7.068290 7.242281 4.988313 4.890567 3.740384 6.080343 6.026293 5.288399 7.428098 2.488899 6.251656 8.124184 7.621186 1.398850 2.834163 0.000000 4.621663 2.733228 2.780001 5.340279 4.751821 6.991374 5.559152 3.345694 4.408533 3.800648 4.470659 5.217917 4.210452 6.511900 2.473476 4.860385 6.935095 6.226815 2.800167 1.409032 2.458027 0.000000 4.075284 4.055437 1.807196 5.885049 4.915351 7.506201 6.322008 4.045030 5.159258 4.250241 5.251230 5.960791 4.975865 7.316941 2.841170 5.691913 7.801997 7.098801 2.404967 2.428139 1.409892 1.405186 0.000000 4.591519 3.920023 7.881243 2.665892 3.409346 3.401330 8.084088 6.692683 1.046902 1.942370 6.897795 4.066437 4.689550 4.912721 3.270420 5.947644 6.143492 6.594801 4.361625 4.014817 5.672908 5.406121 6.083314 0.000000 5.124915 3.283247 5.178860 2.993384 2.821290 4.490061 3.981627 2.441836 3.606119 3.658367 2.703732 2.191011 1.093135 3.466135 3.139093 2.181628 3.940679 3.460754 3.847310 2.806834 4.205554 3.234037 3.901531 4.530116 0.000000 7.722575 5.963298 9.516983 2.929080 4.300690 2.497589 6.109227 6.093943 4.729555 5.673622 5.389692 2.166642 3.446309 1.095531 6.250834 3.903099 2.203677 3.458042 7.202117 6.381098 8.076587 7.327644 8.102325 4.871439 4.352042 0.000000 2.362872 4.283653 6.480891 3.258800 2.776889 4.355117 8.302877 6.477751 2.089439 1.034180 7.020926 4.766226 4.982621 5.964622 2.053511 6.356411 7.155235 7.332627 2.504285 3.388363 3.902702 4.525355 4.708568 2.241075 4.380732 6.125489 0.000000 9.514640 6.729584 9.988330 5.022455 6.124246 4.992021 4.851660 5.781075 6.552064 7.460964 4.670309 3.416852 3.942260 2.176998 7.679265 3.424739 1.094278 2.172910 8.640475 7.377585 9.215396 8.006637 8.892132 6.937702 5.034824 2.542221 8.102159 0.000000 9.419134 6.101823 8.482798 5.789922 6.442327 6.410844 2.436769 3.975139 6.931799 7.580796 2.694799 3.888858 3.451015 3.454463 7.333258 2.169293 2.193557 1.093080 8.183456 6.658596 8.393404 6.868090 7.748190 7.630761 4.344600 4.381694 8.366028 2.531449 0.000000 2.884830 5.729834 2.927938 6.318601 4.941457 7.761776 7.995323 5.770289 5.820961 4.601592 6.876818 6.872239 6.153759 8.265191 3.474250 7.095552 8.967880 8.460757 2.171144 3.926141 1.092021 3.450696 2.187343 6.528310 5.079862 8.889382 4.574163 10.053148 9.215349 0.000000 5.713667 2.821005 2.922643 6.002055 5.586154 7.638210 5.066955 2.998024 5.096669 4.691650 4.140044 5.577305 4.438258 6.757489 3.456999 4.786362 6.975481 6.109125 3.892165 2.169499 3.448385 1.092012 2.178320 6.117996 3.601858 7.653065 5.500802 8.008730 6.604037 4.355873 0.000000 C12H8Cl3N3O4S 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 0 388.57009999999985 AuxInfo=1/0/N:21,22,23,19,20,15,3,1,2,9,10;17,18,14,13,16,12,11,7,8,5,6,4/E:(1,2)(4,5)(8,9);(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:31ClClClS3O1O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;;;;s9;s7s8;s4;s12;s12;s10;s11s13;s14;s16s17;s1s15;s2s15;s19;s20;s3s21s22;s9;s13;s14;s10;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2194639 0.1617821 0.1120618 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= 14535 NPrTT= 72134 LenC2= 11949 LenP2D= 36001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.48D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 264 264 264 264 264 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2702.94454734994 -2702.79234444308 0.152202906864 -2689.13118567951 13.661158763564 -2702.72756107615 -13.596375396640 -2700.25796764032 2.469593435830 -2703.48985101936 -3.231883379040 -2703.32934515686 0.160505862504 -2703.45606840036 -0.126723243498 -2703.69718169493 -0.241113294568 -2703.69421701983 0.002964675098 -2703.71464592774 -0.020428907917 -2703.71727868334 -0.002632755592 -2703.71871870212 -0.001440018787 -2703.71876315637 -0.000044454244 -2703.71876104683 0.000002109533 -2703.71889348261 -0.000132435782 -2703.71694097802 0.001952504590 -2703.71870982886 -0.001768850834 -2703.71893511147 -0.000225282614 -2703.71894003175 -0.000004920274 -2703.71894263352 -0.000002601770 -2703.71894288040 -0.000000246885 -2703.71894289138 -0.000000010982 -2703.71894290357 -0.000000012185 -2703.71894290494 -0.000000001372 -2703.71894290496 -0.000000000024 -2703.71894290499 -0.000000000025 -2703.71894290 27 2.694666303705e+03 -1.150778451988e+04 3.549192030405e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254248 IEndB= 254248 NGot= 402653184 MDV= 402493139 LenX= 402493139 LenY= 402415414 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.85D-14 1.04D-09 XBig12= 2.11D+03 3.80D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.85D-14 1.04D-09 XBig12= 1.78D+03 8.68D+00. 93 vectors produced by pass 2 Test12= 1.85D-14 1.04D-09 XBig12= 6.83D+00 3.99D-01. 93 vectors produced by pass 3 Test12= 1.85D-14 1.04D-09 XBig12= 1.30D-02 1.39D-02. 93 vectors produced by pass 4 Test12= 1.85D-14 1.04D-09 XBig12= 5.59D-06 1.73D-04. 33 vectors produced by pass 5 Test12= 1.85D-14 1.04D-09 XBig12= 4.51D-10 1.79D-06. 3 vectors produced by pass 6 Test12= 1.85D-14 1.04D-09 XBig12= 8.51D-14 2.98D-08. 3 vectors produced by pass 7 Test12= 1.85D-14 1.04D-09 XBig12= 2.87D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 504 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.415 34.483 285.713 -10.983 4.299 147.317 874.290 191.903 685.539 57.919 59.302 421.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4651.200S 2018-04-10T13:21:07.000+02:00 -100.74916 -100.73436 -100.73131 -88.25264 -18.81538 -18.81488 -18.76492 -18.76438 -14.22578 -14.13095 -14.08821 -10.01646 -10.01588 -10.01379 -10.00544 -9.99527 -9.97479 -9.96248 -9.96051 -9.95896 -9.95640 -9.95557 -9.95301 -9.22798 -9.21318 -9.21022 -7.84652 -7.05388 -7.04011 -7.03963 -7.03941 -7.03631 -7.02537 -7.02398 -7.02218 -7.02159 -5.86728 -5.86544 -5.86063 -1.12443 -0.99540 -0.96923 -0.94544 -0.87146 -0.86570 -0.83849 -0.83268 -0.82289 -0.78487 -0.76477 -0.76150 -0.73226 -0.70941 -0.68230 -0.66369 -0.63716 -0.60768 -0.58396 -0.58026 -0.55864 -0.54547 -0.52003 -0.51360 -0.48305 -0.47924 -0.47470 -0.47112 -0.46514 -0.45204 -0.44273 -0.44038 -0.43262 -0.42890 -0.42736 -0.40282 -0.38962 -0.38907 -0.37830 -0.37434 -0.36901 -0.36058 -0.35450 -0.34701 -0.33326 -0.32476 -0.30864 -0.29447 -0.29322 -0.28408 -0.27768 -0.27510 -0.27334 -0.27162 -0.25917 -0.25639 -0.25198 -0.24512 -0.24057 -0.23576 -0.20979 -0.15290 -0.15124 -0.09077 -0.08981 -0.08297 -0.07035 -0.06682 -0.03275 -0.02612 -0.02233 -0.02044 0.00596 0.01949 0.04847 0.05230 0.06104 0.06615 0.10193 0.10748 0.11170 0.11924 0.12043 0.12899 0.13390 0.14297 0.15859 0.16999 0.17901 0.19491 0.19724 0.20820 0.22370 0.22628 0.24064 0.24526 0.25578 0.27412 0.28452 0.28920 0.29183 0.30062 0.30292 0.30991 0.31239 0.32247 0.32840 0.33235 0.33839 0.33919 0.35062 0.35229 0.35781 0.36266 0.36627 0.37376 0.37641 0.38157 0.38631 0.39383 0.40112 0.40173 0.42074 0.42477 0.43379 0.44668 0.46348 0.47284 0.48319 0.48938 0.49844 0.50735 0.51107 0.52058 0.53558 0.54279 0.54921 0.56674 0.57099 0.57975 0.59096 0.59500 0.59846 0.60890 0.61501 0.63544 0.63918 0.64763 0.65433 0.66437 0.66700 0.67523 0.67798 0.69423 0.70134 0.71715 0.72602 0.73760 0.74429 0.75536 0.77553 0.78611 0.79043 0.79821 0.80358 0.82093 0.83248 0.84101 0.86730 0.88026 0.89395 0.89951 0.91568 0.92299 0.93474 0.94706 0.97502 0.98870 0.99913 1.01398 1.04084 1.05798 1.07489 1.08092 1.11204 1.14267 1.16022 1.17651 1.23207 1.25409 1.30260 1.33198 1.35642 1.36385 1.42942 1.44650 1.46351 1.55198 1.56107 1.74325 5.07438 5.08834 5.19036 5.83744 5.85072 5.86705 5.87558 5.87862 5.88481 5.88999 5.89890 5.92428 7.36295 8.72911 8.84147 8.85754 22.20275 22.22743 22.47715 22.51370 22.52469 22.53418 22.60232 22.61173 22.63434 22.65743 22.73126 22.74322 31.32835 31.36390 31.44158 41.40380 41.43800 41.44432 41.54377 191.60060 217.61828 217.75471 217.77017 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 Cl Cl Cl S O O O O N N N C C C C C C C C C C C C H H H H H H H H -0.007298 0.036264 -0.002570 0.820632 -0.559244 -0.553850 -0.196025 -0.203938 -0.290464 -0.370434 0.024554 -0.083954 -0.296596 -0.240827 0.804346 0.385380 -0.172692 -0.354620 -0.302661 -0.270281 -0.236861 -0.181147 -0.122596 0.287205 0.316224 0.301452 0.337995 0.251355 0.291362 0.288961 0.300324 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 18 19 20 21 22 23 Cl Cl Cl S O O O O N N N C C C C C C C C C C C C -0.007298 0.036264 -0.002570 0.820632 -0.559244 -0.553850 -0.196025 -0.203938 -0.003258 -0.032439 0.024554 -0.083954 0.019628 0.060625 0.804346 0.385380 0.078663 -0.063258 -0.302661 -0.270281 0.052101 0.119177 -0.122596 0.00000 3.32539167e-01 -5.94500340e-01 1.20689057e+00 3.26414734e+02 3.44828705e+01 2.85712715e+02 -1.09830434e+01 4.29895904e+00 1.47316582e+02 -4.1009 -1.4063 -0.0024 -0.0017 -0.0013 3.7936 18.5302 21.7453 27.4669 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4911 21.7230 27.4584 38.8361 43.4899 58.3514 68.4854 84.0875 121.1961 135.1545 146.3834 175.0629 178.9965 194.4510 200.8473 204.0513 211.3605 224.8142 236.8204 306.3833 316.8668 337.4141 349.5769 351.7426 369.1122 395.8105 410.3149 415.3570 424.5214 432.2660 501.0325 510.2399 520.2066 548.0412 587.3642 635.0422 669.6447 676.7166 684.1821 693.5791 701.8241 735.6849 751.3108 759.8510 801.0677 820.1994 823.0991 855.8870 859.0363 869.3829 872.8617 930.5576 960.0556 981.1814 1007.1906 1046.7647 1050.1772 1077.5691 1097.6723 1114.0214 1163.6745 1167.1654 1213.6270 1215.0654 1239.5329 1266.1202 1329.8864 1369.1123 1375.7016 1396.7328 1403.1521 1421.2528 1444.3919 1445.7287 1539.8691 1572.7500 1584.6643 1593.0204 1597.8365 3148.8572 3165.6873 3175.7861 3188.3352 3190.0752 3192.8570 3273.6331 3352.6428 14.3443 8.3282 13.2221 15.7370 12.5911 13.5737 16.0416 12.9607 13.1951 10.9352 6.6820 18.9318 5.7640 4.9572 8.7612 15.8412 9.5241 6.2368 6.9726 9.0081 7.6358 10.8510 19.1140 8.9708 7.0845 9.0749 7.3790 6.7702 3.8785 5.9768 5.3079 6.6653 6.7200 3.9179 6.7686 7.1055 3.7030 2.5808 5.7995 5.2696 3.9696 2.6668 8.6173 8.4561 9.7157 1.4134 3.0177 1.7154 1.4332 1.3623 6.2066 1.4394 1.3732 5.9761 1.3590 3.5911 2.0153 1.7347 2.8305 2.9515 1.7366 1.4558 9.1199 1.9686 2.1479 1.3223 2.5943 8.7054 3.0251 2.9104 9.2616 3.0393 2.3738 2.8181 3.5676 3.8176 6.9676 2.4118 7.6288 1.0889 1.0937 1.0920 1.0968 1.0936 1.0938 1.0759 1.0771 0.0029 0.0023 0.0059 0.0140 0.0140 0.0272 0.0443 0.0540 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