Gaussian 09 GINC-KIMIK2079 CBGUSER 000290221 EM64L-G09RevD.01 9-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 268.24899999999985 0 1 AuxInfo=1/0/N:20,18,19,5,6,16,17,7,8,13,15,9,11,10,14,12,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:34SO1NN1CCCCC3C3C3C3C2C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8s9;s9;s1s3s11;s4s11;s2s3;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-824.inp" -scrdir="/scratch/" chk=000290221.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 000290221 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 32 16 14 14 12 12 12 12 12 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 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 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 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 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 R34 R35 R36 1 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 14 15 15 16 16 17 17 18 18 19 19 20 10 12 14 12 14 29 13 6 7 21 22 8 23 24 9 25 26 10 27 28 10 11 12 13 15 16 17 18 30 19 31 20 32 20 33 34 1.7477 1.7698 1.2068 1.3973 1.4292 1.0245 1.1573 1.5363 1.539 1.1081 1.106 1.543 1.1076 1.1054 1.4935 1.1106 1.1116 1.4798 1.1094 1.1125 1.3637 1.4584 1.3756 1.4198 1.4962 1.401 1.4009 1.3977 1.0913 1.3975 1.0907 1.399 1.0896 1.3993 1.0895 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 10 12 12 14 6 6 6 7 7 21 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 10 1 1 8 9 9 12 1 1 3 2 2 3 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 14 29 29 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 10 11 11 8 9 9 12 13 13 3 11 11 3 15 15 16 17 17 18 30 30 19 31 31 20 32 32 20 33 33 19 34 34 92.343 124.0209 116.6817 119.097 111.958 109.5691 109.9662 109.3789 109.6304 106.1694 111.6197 109.5923 110.0396 109.4353 109.6908 106.3201 111.1823 109.9685 110.3172 110.4718 109.1476 105.605 109.9084 109.7478 109.8216 111.4993 109.787 106.0028 122.5192 123.8199 113.6422 122.7234 110.9536 126.3189 112.7516 121.1872 126.0101 117.8821 110.2881 131.8298 121.7447 126.0286 112.2151 118.869 120.4344 120.6563 119.4902 120.1325 120.3747 119.4944 120.318 120.1816 120.0764 119.8566 120.0657 120.0782 119.8814 120.0395 120.2005 119.9047 119.894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 4 4 13 13 11 11 2 2 -1 -2 181.9343 estimate D2E/DX2|estimate D2E/DX2 180.3902 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 12 12 10 10 14 14 29 29 12 12 29 29 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 25 25 26 26 6 6 27 27 28 28 7 7 11 11 7 7 10 10 9 9 13 13 2 2 3 3 14 14 17 17 14 14 16 16 15 15 30 30 15 15 31 31 16 16 32 32 17 17 33 33 1 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 12 12 12 12 12 12 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 9 3 11 1 11 1 11 2 15 2 15 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 10 11 10 11 10 11 1 9 1 9 1 9 1 8 1 8 12 13 12 13 1 3 1 3 16 17 16 17 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 179.5573 -1.1389 -179.6746 0.3676 -138.6065 41.3403 36.1893 -143.8639 3.1953 -177.9752 -171.4827 7.3468 60.5349 -60.8633 -177.4353 -61.0 177.6017 61.0297 -177.3334 61.2683 -55.3037 -43.89 -166.5658 77.3476 77.7543 -44.9216 -161.0081 -166.2134 71.1108 -44.9758 -43.8056 -166.7725 77.0754 77.6837 -45.2832 -161.4353 -166.036 70.9971 -45.155 14.8664 -166.8046 137.2516 -44.4195 -107.0536 71.2753 -165.5718 15.2351 -43.6417 137.1652 73.5264 -105.6667 -179.9117 -0.6387 1.6038 -179.1232 -179.8228 -2.272 -1.3609 176.1899 0.4536 -179.4963 -176.9561 3.094 61.3736 -116.3347 -117.3955 64.8961 -178.4594 0.9556 -0.7562 178.6587 178.1791 -0.933 0.512 -178.6001 0.4639 -179.9708 -178.9496 0.6157 0.0249 -179.6476 179.1382 -0.5343 0.0661 179.7443 -179.4983 0.1799 -0.3127 -179.991 179.3593 -0.319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 204 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9801 LenP2D= 31161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.79D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00413 0.00551 0.00559 0.01209 0.01301 0.01317 0.01533 0.01575 0.01669 0.01819 0.02022 0.02089 0.02099 0.02103 0.02106 0.02107 0.02112 0.02113 0.02212 0.02763 0.02958 0.03282 0.04210 0.04370 0.04710 0.04847 0.05258 0.05818 0.05962 0.07364 0.07432 0.08033 0.08083 0.09014 0.09160 0.09247 0.09324 0.11371 0.12158 0.14991 0.15812 0.15910 0.15999 0.16011 0.16020 0.18506 0.19459 0.20525 0.21890 0.21995 0.22196 0.23454 0.23686 0.23998 0.24723 0.24967 0.25230 0.25460 0.26778 0.27602 0.27852 0.28009 0.28380 0.29660 0.32331 0.32431 0.32509 0.32540 0.32664 0.32804 0.32865 0.33030 0.33094 0.33624 0.34527 0.34675 0.34802 0.34859 0.34874 0.35489 0.36377 0.40487 0.41699 0.41996 0.42615 0.43781 0.45241 0.45741 0.45849 0.46202 0.46509 0.47060 0.51513 0.91000 1.26440 RFO step: Lambda=-5.37947565D-08. 1 2 0.00122800 0.00000072 0.00000044 0.00000011 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 R34 R35 R36 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 A59 A60 A61 A62 A63 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.42899 3.42799 2.38132 2.64811 2.68280 1.93222 2.26173 2.92551 2.92714 2.09405 2.08944 2.93636 2.09321 2.08960 2.86562 2.09123 2.09611 2.84881 2.09230 2.09653 2.61327 2.75164 2.64062 2.70081 2.84097 2.68125 2.68382 2.66341 2.06893 2.66868 2.07282 2.67513 2.06971 2.67217 2.06986 2.07030 1.57422 2.16376 2.06343 2.04664 1.94550 1.90330 1.92309 1.90958 1.91274 1.86794 1.94177 1.90672 1.92708 1.90800 1.90703 1.87183 1.94010 1.92691 1.91907 1.91588 1.90941 1.85033 1.91308 1.92165 1.91492 1.93564 1.92001 1.85791 2.12784 2.17704 1.97811 2.13270 1.94963 2.20085 1.98797 2.14273 2.15152 2.10120 1.93416 2.24542 2.13145 2.15091 2.00068 2.04950 2.14885 2.08445 2.09949 2.06521 2.11845 2.09721 2.10727 2.07727 2.09626 2.09214 2.09477 2.09637 2.09136 2.09535 2.09229 2.09634 2.09447 3.18122 3.13553 3.10553 -0.03289 3.09912 0.02584 -2.13427 0.92553 0.85652 -2.36687 0.06901 -3.09027 -2.92311 0.20079 1.09799 -1.01012 -3.06461 -1.01221 -3.12032 1.10838 -3.05760 1.11748 -0.93701 -0.79392 -2.92448 1.32312 1.31261 -0.81795 -2.85354 -2.92749 1.22513 -0.81045 -0.78213 -2.91595 1.32798 1.32523 -0.80860 -2.84785 -2.91437 1.23499 -0.80426 0.25613 -2.90759 2.39308 -0.77063 -1.86656 1.25291 -2.88663 0.25132 -0.76116 2.37678 1.28954 -1.85571 -3.12967 0.01524 0.03172 -3.10655 -3.13311 -0.03707 -0.01197 3.08407 -0.01351 -3.07962 -3.10928 0.10779 0.40813 -2.70345 -2.71555 0.45606 -3.13748 -0.00472 -0.02475 3.10801 3.13065 0.04722 0.01964 -3.06378 0.01066 -3.13575 -3.12183 0.01495 -0.00048 -3.12634 3.08395 -0.04192 0.00870 3.13612 -3.12807 -0.00064 -0.01377 -3.14121 3.11206 -0.01539 0.00005 -0.00001 -0.00007 0.00000 0.00007 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 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0.00004 -0.00001 -0.00003 -0.00019 0.00018 -0.00027 0.00009 0.00006 -0.00007 0.00122 0.00138 0.00026 0.00042 0.00009 0.00021 0.00102 0.00114 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00007 0.00008 0.00007 0.00010 0.00015 0.00013 0.00009 0.00014 0.00012 0.00005 0.00010 0.00008 -0.00003 0.00001 0.00003 -0.00001 0.00002 0.00004 0.00001 0.00005 0.00007 -0.00023 -0.00036 -0.00029 -0.00042 -0.00030 -0.00043 0.00040 -0.00002 0.00036 -0.00006 0.00042 0.00001 -0.00020 0.00017 -0.00009 0.00029 0.00016 0.00002 0.00004 -0.00010 0.00003 -0.00013 0.00015 -0.00001 0.00058 0.00063 0.00045 0.00051 -0.00005 0.00000 -0.00011 -0.00006 0.00003 0.00014 0.00009 0.00020 0.00006 0.00003 0.00000 -0.00003 -0.00002 -0.00002 -0.00014 -0.00014 0.00002 -0.00001 0.00005 0.00002 -0.00004 -0.00001 -0.00004 -0.00001 3.42926 3.42794 2.38123 2.64809 2.68305 1.93222 2.26166 2.92551 2.92713 2.09406 2.08944 2.93639 2.09321 2.08960 2.86564 2.09123 2.09612 2.84872 2.09229 2.09653 2.61323 2.75155 2.64068 2.70080 2.84081 2.68122 2.68390 2.66344 2.06893 2.66859 2.07280 2.67509 2.06971 2.67221 2.06987 2.07031 1.57420 2.16367 2.06353 2.04651 1.94557 1.90326 1.92309 1.90958 1.91274 1.86791 1.94171 1.90676 1.92706 1.90799 1.90708 1.87183 1.94011 1.92686 1.91914 1.91586 1.90939 1.85034 1.91301 1.92166 1.91489 1.93564 1.92011 1.85791 2.12774 2.17708 1.97818 2.13260 1.94956 2.20102 1.98799 2.14292 2.15131 2.10141 1.93417 2.24521 2.13140 2.15108 2.00056 2.04960 2.14870 2.08450 2.09945 2.06527 2.11843 2.09718 2.10701 2.07755 2.09625 2.09215 2.09477 2.09636 2.09143 2.09529 2.09233 2.09632 2.09444 3.18103 3.13571 3.10525 -0.03280 3.09918 0.02578 -2.13305 0.92690 0.85678 -2.36645 0.06910 -3.09006 -2.92209 0.20194 1.09801 -1.01009 -3.06459 -1.01220 -3.12030 1.10839 -3.05753 1.11756 -0.93694 -0.79382 -2.92433 1.32325 1.31270 -0.81781 -2.85342 -2.92744 1.22523 -0.81038 -0.78215 -2.91594 1.32801 1.32522 -0.80857 -2.84781 -2.91436 1.23504 -0.80419 0.25590 -2.90795 2.39279 -0.77106 -1.86686 1.25248 -2.88623 0.25130 -0.76080 2.37673 1.28996 -1.85570 -3.12988 0.01542 0.03163 -3.10626 -3.13295 -0.03705 -0.01193 3.08397 -0.01348 -3.07975 -3.10913 0.10778 0.40871 -2.70281 -2.71510 0.45657 -3.13753 -0.00472 -0.02486 3.10796 3.13068 0.04736 0.01974 -3.06359 0.01071 -3.13572 -3.12183 0.01492 -0.00050 -3.12636 3.08381 -0.04205 0.00871 3.13611 -3.12803 -0.00063 -0.01380 -3.14122 3.11202 -0.01540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000012 0.005593 0.001228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.684001e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 14 15 15 16 16 17 17 18 18 19 19 20 10 12 14 12 14 29 13 6 7 21 22 8 23 24 9 25 26 10 27 28 10 11 12 13 15 16 17 18 30 19 31 20 32 20 33 34 1.8145 1.814 1.2601 1.4013 1.4197 1.0225 1.1969 1.5481 1.549 1.1081 1.1057 1.5539 1.1077 1.1058 1.5164 1.1066 1.1092 1.5075 1.1072 1.1094 1.3829 1.4561 1.3974 1.4292 1.5034 1.4189 1.4202 1.4094 1.0948 1.4122 1.0969 1.4156 1.0952 1.4141 1.0953 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 10 12 12 14 6 6 6 7 7 21 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 10 1 1 8 9 9 12 1 1 3 2 2 3 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 14 29 29 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 10 11 11 8 9 9 12 13 13 3 11 11 3 15 15 16 17 17 18 30 30 19 31 31 20 32 32 20 33 33 19 34 34 90.1963 123.9746 118.2258 117.2638 111.4687 109.0513 110.1847 109.411 109.5918 107.025 111.2553 109.2469 110.4138 109.3201 109.265 107.2479 111.1597 110.4036 109.9547 109.7718 109.401 106.0162 109.6115 110.1026 109.7166 110.9038 110.0085 106.4505 121.9164 124.7355 113.3375 122.1946 111.7054 126.0996 113.9025 122.7696 123.2733 120.3898 110.8192 128.6529 122.1229 123.2381 114.6308 117.4277 123.1199 119.4303 120.2921 118.3279 121.378 120.1613 120.7377 119.0186 120.1069 119.871 120.0215 120.1134 119.8259 120.0545 119.8795 120.1113 120.0042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 4 13 11 2 -1 182.2704 -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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 12 12 10 10 14 14 29 29 12 12 29 29 7 7 7 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 25 25 26 26 6 6 27 27 28 28 7 7 11 11 7 7 10 10 9 9 13 13 2 2 3 3 14 14 17 17 14 14 16 16 15 15 30 30 15 15 31 31 16 16 32 32 17 17 33 1 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 12 12 12 12 12 12 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 9 3 11 1 11 1 11 2 15 2 15 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 10 11 10 11 10 11 1 9 1 9 1 9 1 8 1 8 12 13 12 13 1 3 1 3 16 17 16 17 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 177.9335 -1.8846 177.5663 1.4808 -122.2845 53.0287 49.0749 -135.6119 3.954 -177.0594 -167.4819 11.5047 62.9101 -57.8754 -175.5889 -57.9955 -178.781 63.5054 -175.1876 64.0268 -53.6867 -45.4882 -167.5605 75.8091 75.2069 -46.8654 -163.4958 -167.7328 70.1949 -46.4355 -44.8125 -167.0718 76.0879 75.9301 -46.3292 -163.1695 -166.981 70.7597 -46.0806 14.6751 -166.5925 137.1135 -44.1541 -106.9458 71.7866 -165.3915 14.3993 -43.6113 136.1796 73.885 -106.3242 -179.3171 0.8734 1.8174 -177.9921 -179.5139 -2.1241 -0.6858 176.7041 -0.774 -176.4494 -178.1488 6.1757 23.3844 -154.8961 -155.5895 26.13 -179.7643 -0.2704 -1.4179 178.0761 179.3731 2.7057 1.1255 -175.5419 0.6107 -179.6652 -178.8675 0.8565 -0.0274 -179.1261 176.6971 -2.4017 0.4982 179.6867 -179.2254 -0.0369 -0.7889 -179.9783 178.3078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.24899999999985 AuxInfo=1/0/N:20,18,19,5,6,16,17,7,8,13,15,9,11,10,14,12,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:34SO1NN1CCCCC3C3C3C3C2C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8s9;s9;s1s3s11;s4s11;s2s3;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.394716 0.000000 2.719809 2.305175 0.000000 5.130088 3.286389 3.980509 0.000000 4.547856 6.660512 6.215277 5.250013 0.000000 4.135340 7.222601 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3.435301 8.914578 9.485292 8.560098 9.716298 7.509630 7.409806 7.915717 8.319733 2.135662 4.344489 0.000000 8.249517 4.955196 5.835715 7.733321 11.511452 11.910608 10.338781 10.898415 9.194567 9.504804 7.875228 7.108880 7.662293 4.670674 3.444133 2.173394 3.923088 1.095243 3.441834 2.180592 11.357563 12.413620 12.185199 12.860527 10.075169 10.773415 11.290989 10.992825 5.868572 2.525043 5.018421 0.000000 7.439362 5.819013 4.988612 7.226425 11.095779 11.141104 9.807138 10.192586 8.571032 8.799962 7.224469 6.321849 7.087666 4.742636 3.446162 3.922215 2.175484 3.442267 1.095325 2.179605 11.343381 11.959510 11.030500 12.174562 9.901499 9.863474 10.268435 10.669186 4.408805 5.016474 2.489413 4.347815 0.000000 8.733378 6.180169 6.200984 8.320733 12.347437 12.558677 11.084676 11.541334 9.864378 10.124988 8.481280 7.598179 8.268894 5.432755 3.930782 3.440432 3.441155 2.181816 2.179258 1.095558 12.398204 13.243224 12.629707 13.564303 10.992614 11.317704 11.749887 11.827157 5.868964 4.357711 4.336709 2.513215 2.510508 0.000000 0.8560535 0.1412249 0.1305681 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= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9775 LenP2D= 31017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.00D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1199.29571978053 -1199.12369397177 0.172025808756 -1199.56516272566 -0.441468753887 -1199.58484654854 -0.019683822884 -1199.71681816223 -0.131971613692 -1199.72229085671 -0.005472694478 -1199.72420326850 -0.001912411785 -1199.72453582039 -0.000332551891 -1199.72459010937 -0.000054288987 -1199.72459198506 -0.000001875690 -1199.72452981371 0.000062171352 -1199.72452979209 0.000000021619 -1199.72452996900 -0.000000176909 -1199.72453021831 -0.000000249305 -1199.72453024282 -0.000000024511 -1199.72453024406 -0.000000001237 -1199.72453024418 -0.000000000123 -1199.72453024422 -0.000000000041 -1199.72453024421 0.000000000014 -1199.72453024 19 1.195602347288e+03 -5.870856609617e+03 1.945743184217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.01311451e-01 2.35166432e+00 2.65370644e-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 34 16 8 7 7 6 6 6 6 6 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 -0.016163124 0.032426489 0.014899101 0.021177152 -0.065773623 0.026682665 -0.001706649 -0.001257613 -0.004921452 -0.019622393 -0.074882458 -0.041386249 0.005307337 -0.005249046 0.001508914 0.006022408 0.002859859 -0.002295415 0.005191869 -0.010319057 -0.005075815 0.011093150 0.009940974 0.007097037 -0.007434882 -0.014819042 -0.006325651 0.007338187 -0.002999719 -0.001599472 0.014284515 -0.011245869 -0.002095425 -0.013289878 0.006047443 -0.001123783 0.015368420 0.069299101 0.037344754 -0.012934054 0.065305375 -0.022532907 0.009092735 -0.003219154 0.002468218 0.000281968 -0.003457410 0.008587536 0.005251349 0.002789369 -0.007223602 -0.005515206 -0.000224271 0.009112366 -0.004640433 0.002301857 -0.009696927 -0.011193200 0.003002547 -0.002066971 -0.000676732 0.001008343 0.000573131 0.000093680 -0.000016923 -0.000276536 -0.001127099 -0.000595785 -0.000517898 0.000057513 0.000509580 0.000820385 -0.000000488 0.002144917 -0.000938934 0.000770054 -0.000376093 0.001110463 -0.000313263 -0.000889859 0.000495739 0.000767692 0.000313501 -0.001343806 -0.003895804 -0.003111731 0.000367015 0.001605548 -0.000899830 0.001981148 0.002387317 -0.000355116 -0.002603171 -0.002403350 0.000275960 0.003068544 -0.001559153 0.000612752 -0.003613811 -0.003615187 0.000854534 -0.000479191 0.074882458 0.016671085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1199.74253502189 -1199.74263069495 -0.000095673054 -1199.74263050607 0.000000188876 -1199.74260020574 0.000030300334 -1199.74259903950 0.000001166238 -1199.74260060633 -0.000001566833 -1199.74260051705 0.000000089285 -1199.74260066395 -0.000000146906 -1199.74260066542 -0.000000001462 -1199.74260066582 -0.000000000402 -1199.74260066587 -0.000000000053 -1199.74260066587 -0.000000000003 -1199.74260067 12 1.194583184092e+03 -5.837450858505e+03 1.929709960180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.129240 -18.748696 -14.057256 -14.008320 -10.018317 -9.989102 -9.949524 -9.945476 -9.943595 -9.934757 -9.929289 -9.928892 -9.924794 -9.924434 -9.921544 -9.920610 -9.920303 -9.909377 -9.908048 -9.903860 -7.730879 -5.752884 -5.748225 -5.742188 -0.964309 -0.880465 -0.830653 -0.815199 -0.793829 -0.751076 -0.718350 -0.707850 -0.692092 -0.671459 -0.667735 -0.611591 -0.580213 -0.567871 -0.554414 -0.551703 -0.538971 -0.510780 -0.489588 -0.471891 -0.450299 -0.439893 -0.420540 -0.418045 -0.404022 -0.395367 -0.394723 -0.389813 -0.386798 -0.370834 -0.367857 -0.362081 -0.357420 -0.338800 -0.334286 -0.330416 -0.326648 -0.315946 -0.303044 -0.298859 -0.294998 -0.292985 -0.290283 -0.288710 -0.257791 -0.244828 -0.242003 -0.229513 -0.217654 -0.200688 -0.092259 -0.066900 -0.054698 -0.034129 -0.019643 -0.006305 0.004539 0.037126 0.053948 0.085868 0.087185 0.090383 0.094643 0.098853 0.104338 0.111530 0.118937 0.123171 0.129054 0.140257 0.147765 0.151926 0.153071 0.159511 0.173456 0.176793 0.179883 0.180736 0.195227 0.198054 0.201042 0.205526 0.215862 0.236328 0.239038 0.244737 0.250589 0.255924 0.260034 0.266884 0.269434 0.278075 0.287101 0.290709 0.294966 0.303715 0.313597 0.318093 0.323027 0.330692 0.334342 0.342889 0.346413 0.350190 0.357440 0.361723 0.365714 0.372968 0.375207 0.383396 0.385299 0.392772 0.398683 0.404566 0.406517 0.414204 0.417379 0.425283 0.441677 0.443585 0.454491 0.460716 0.463648 0.472467 0.477410 0.487219 0.496580 0.497693 0.504063 0.527243 0.533994 0.547291 0.556847 0.565220 0.580577 0.590953 0.597810 0.611851 0.618641 0.629005 0.644860 0.656088 0.657146 0.675885 0.693133 0.710478 0.723357 0.750601 0.762707 0.791744 0.803725 0.829943 0.845471 0.862945 0.872399 0.877523 0.892669 0.907368 0.940888 0.946502 0.949965 0.965460 0.967060 0.971155 1.001214 1.028892 1.060180 1.072938 1.081555 1.083275 1.096570 1.109284 1.118556 1.129749 1.154598 1.162433 1.166640 1.180168 1.243474 1.246448 1.269755 1.306717 1.372727 1.399795 1.428271 1.471734 1.480466 1.714668 5.086844 5.108247 5.261321 7.487526 22.273330 22.347466 22.484188 22.526051 22.538593 22.575556 22.585625 22.598583 22.629911 22.643335 22.653561 22.663563 22.669302 22.690806 22.758039 22.785563 31.494338 31.510235 41.560698 191.761858 121.095771 29.116911 22.044777 22.048021 15.956851 15.955609 15.953614 15.953993 15.947172 15.953822 15.954800 15.953568 15.955955 15.956015 15.955686 15.957379 15.954620 15.956997 15.958548 15.958326 18.392017 17.453579 17.459859 17.470435 2.452034 2.094297 2.101616 1.815286 1.510850 1.472197 1.795010 1.628401 1.617850 1.635513 1.732733 1.725956 1.527684 1.562800 1.648403 1.460687 1.564209 1.429522 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2.329194 2.238774 2.023782 2.200862 2.632623 2.403064 2.186727 2.292720 3.362155 2.057739 2.116055 2.485007 2.333793 1.936986 1.970531 2.495751 2.144356 2.499502 2.422090 2.094557 2.380152 2.238002 2.463333 2.913819 3.855204 3.014163 3.027260 2.833429 2.917141 3.062567 2.919229 2.928531 2.978541 3.028553 3.061168 2.988710 3.065928 2.822250 3.055041 2.741962 2.793872 2.806407 2.746380 2.665567 2.749784 2.762030 2.905214 2.892093 2.809647 3.022755 2.788696 2.697841 2.737281 3.887413 2.968376 2.794478 2.893149 3.931419 5.174954 13.838831 13.887653 13.863199 29.838042 57.410893 57.410610 57.409056 57.417441 57.406074 57.401694 57.412017 57.409325 57.405033 57.389930 57.392174 57.395152 57.383217 57.390462 57.381184 57.392804 80.067309 80.062871 105.843603 495.363563 1.194583184092D+03 PT4470.100S Mon Apr 9 15:50:39 2018 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 34 S O N N C C C C C C C C C C C C C C C C H H H H H H H H H H 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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|34 H 1S|2S 0.74107 1.22730 0.97853 1.00626 1.08979 0.85976 1.79123 1.79894 1.80508 0.21145 0.21023 0.20980 0.61293 0.71319 0.78450 0.33245 0.56218 0.79873 1.13253 0.85914 0.97621 0.86519 1.29187 1.05624 1.02398 0.40426 0.29186 0.31085 1.15912 0.83112 0.81910 0.74315 0.95024 1.05010 1.12441 0.10774 0.24517 0.38947 1.16044 0.82961 0.95184 0.77724 0.82901 1.00453 0.86780 0.21249 0.17630 0.22653 1.17429 0.81427 0.72177 0.63555 0.87917 0.86811 0.90915 0.14030 0.08890 0.18565 1.17430 0.81428 0.72333 0.63039 0.88460 0.85558 0.91216 0.16672 0.05721 0.19474 1.17424 0.81420 0.72194 0.65172 0.86103 0.90077 0.92077 0.07775 0.17623 0.18825 1.17425 0.81422 0.72241 0.65486 0.84336 0.91160 0.92288 0.05045 0.17516 0.17687 1.17435 0.81381 0.75095 0.40163 0.89064 0.89446 0.81070 -0.10164 -0.21703 0.14487 1.17441 0.81384 0.72988 0.77666 0.84447 0.87774 0.84368 0.02232 0.04759 0.28138 1.17423 0.81396 0.74919 0.35075 0.91649 0.87068 0.86420 -0.11967 -0.10937 0.17545 1.17433 0.81400 0.73391 0.64214 0.83345 0.87460 0.85714 0.03025 0.10319 0.23548 1.17456 0.81353 0.78455 0.31640 0.80528 0.91390 0.81515 0.23395 0.16291 0.19909 1.17455 0.81395 0.79194 0.26283 0.90210 0.80143 0.77656 0.09867 0.09983 0.13968 1.17435 0.81392 0.75356 0.46564 0.89303 0.81573 0.89805 -0.07602 0.14895 -0.16549 1.17441 0.81402 0.75601 0.56228 0.92011 0.77656 0.90725 0.03450 0.20268 0.19434 1.17439 0.81403 0.75128 0.56190 0.92935 0.78467 0.89693 0.10956 0.22742 0.11658 1.17442 0.81414 0.75645 0.52838 0.92726 0.78428 0.89328 0.04762 0.20224 0.09437 1.17442 0.81414 0.75601 0.52214 0.91220 0.78720 0.90482 -0.01042 0.22221 0.14828 1.17444 0.81415 0.75915 0.52681 0.94200 0.77479 0.87820 0.14410 0.18774 0.02299 0.51270 0.27540 0.51431 0.27029 0.51305 0.27368 0.51451 0.27123 0.51018 0.24686 0.51035 0.26266 0.51088 0.25980 0.50984 0.25925 0.49176 0.18959 0.51016 0.21595 0.51614 0.25232 0.51504 0.24958 0.51530 0.25202 0.51511 0.24984 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 34 S O N N C C C C C 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 0.266570 -0.212139 -0.419638 -0.035792 -0.417160 -0.413319 -0.486898 -0.446050 0.437256 -0.411970 0.314088 -0.298499 -0.219326 0.138467 0.278266 -0.342158 -0.366100 -0.222420 -0.230989 -0.224383 0.211897 0.215406 0.213271 0.214265 0.242952 0.226985 0.229313 0.230907 0.318650 0.273895 0.231535 0.235386 0.232682 0.235050 0.00000 2.48936361e-01 2.13168457e+00 -2.06166129e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6327 5.4182 -0.5240 5.4801 -83.0902 -132.9810 -123.9641 -2.2128 3.2595 -6.5208 30.2549 -19.6359 -10.6190 -2.2128 3.2595 -6.5208 -96.8572 -41.8363 -10.6859 -5.7451 -10.4387 4.4074 -36.2806 -13.5370 7.2924 18.6881 -7989.1742 -1370.4475 -556.2272 -94.6328 -23.6159 -64.9832 -132.7681 -23.3883 -106.8109 -1778.0858 -1565.9724 -330.9620 -88.7475 19.5042 -35.3612 0 -1199.7426007 6.067E-9 2.807E-5 22.4937977,-14.5988322,-7.8949655,-1.645173,2.4233261,-4.848086 C01 [X(C16H14N2O1S1)] 0.2489364 2.1316846 -0.2061661 @ -0.000042805 0.000013439 -0.000002277 -0.000008805 0.000055695 -0.000046235 0.000053311 0.000019597 -0.000083300 0.000011544 0.000047657 0.000010484 -0.000010256 0.000004437 -0.000007088 0.000008501 -0.000004953 -0.000000051 0.000015608 0.000004694 -0.000003136 -0.000039855 0.000011308 0.000004173 -0.000053587 0.000022235 0.000001252 0.000092663 -0.000058790 0.000000779 0.000045413 -0.000036002 -0.000010829 -0.000014701 0.000047477 0.000030916 -0.000023872 -0.000035888 -0.000012598 -0.000070284 -0.000097524 0.000097101 0.000040636 -0.000006363 0.000010760 0.000010739 -0.000004085 -0.000003542 -0.000046196 0.000027107 -0.000038664 -0.000013233 0.000006462 -0.000007008 0.000038277 0.000000377 -0.000001258 -0.000000349 -0.000009757 0.000019266 0.000001320 -0.000001962 0.000003345 0.000000410 -0.000001191 -0.000000273 0.000000587 0.000003334 -0.000000850 0.000000623 -0.000003675 0.000000593 0.000001452 0.000001182 0.000002119 -0.000005226 -0.000001198 -0.000002622 0.000000666 0.000000016 0.000003821 0.000006385 -0.000001581 0.000000974 -0.000008739 0.000007733 0.000018468 -0.000001178 -0.000002652 0.000000689 0.000017753 -0.000010044 0.000013996 0.000000010 -0.000002491 -0.000001780 -0.000006286 0.000003280 0.000003791 -0.000000528 0.000002123 -0.000001016 268.24899999999985 AuxInfo=1/0/N:20,18,19,5,6,16,17,7,8,13,15,9,11,10,14,12,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:34SO1NN1CCCCC3C3C3C3C2C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8s9;s9;s1s3s11;s4s11;s2s3;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000290221 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.24899999999985 0 1 AuxInfo=1/0/N:20,18,19,5,6,16,17,7,8,13,15,9,11,10,14,12,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:34SO1NN1CCCCC3C3C3C3C2C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8s9;s9;s1s3s11;s4s11;s2s3;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9730.inp" -scrdir="/scratch/" chk=000290221-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 000290221 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 32 16 14 14 12 12 12 12 12 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 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 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 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 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| 0.000289 0.000059 0.109124 0.029552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.629246e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.4151466723 236 548 236 74 74 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 34 34 34 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 0 268.24899999999985 AuxInfo=1/0/N:20,18,19,5,6,16,17,7,8,13,15,9,11,10,14,12,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:34SO1NN1CCCCC3C3C3C3C2C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8s9;s9;s1s3s11;s4s11;s2s3;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.283701 0.000000 2.797544 2.346482 0.000000 5.226618 3.600100 3.902400 0.000000 4.637529 6.593367 6.258693 5.364552 0.000000 4.222007 7.157323 6.358536 6.230016 1.548114 0.000000 4.122333 5.442510 5.126572 3.835942 1.548975 2.559546 0.000000 2.912063 6.364916 5.394586 6.187254 2.560323 1.553854 3.073647 0.000000 2.657255 4.407272 3.751316 3.612788 2.528759 2.882739 1.516422 2.577136 0.000000 1.814544 4.948368 3.941193 4.871095 2.839236 2.501911 2.535594 1.507527 1.382886 0.000000 2.654261 3.199485 2.522386 2.625542 3.914310 4.320043 2.633637 3.825837 1.456105 2.372339 0.000000 1.814012 2.875425 1.401321 3.600386 4.887697 4.960646 3.834035 4.053228 2.392007 2.570169 1.397358 0.000000 4.042298 3.138481 3.060868 1.196857 4.592347 5.299770 3.094372 5.088658 2.532921 3.717232 1.429208 2.487290 0.000000 3.935637 1.260141 1.419675 3.879084 6.966379 7.305755 5.777549 6.400969 4.555172 4.937837 3.231238 2.490513 3.328113 0.000000 5.116715 2.434107 2.460618 4.907477 8.440150 8.721618 7.217641 7.767315 5.988799 6.315389 4.627857 3.794095 4.575792 1.503376 0.000000 6.178907 2.892981 3.710280 5.791083 9.374750 9.756630 8.196259 8.780158 7.027621 7.361360 5.707722 4.949508 5.577115 2.497680 1.418857 0.000000 5.561102 3.690207 2.926928 5.415673 9.085959 9.226116 7.818925 8.282690 6.566175 6.844512 5.198921 4.301337 5.134041 2.571068 1.420218 2.451624 0.000000 7.387475 4.290652 4.882529 6.944700 10.745957 11.086924 9.541098 10.082499 8.359530 8.665630 7.011453 6.204237 6.826474 3.804562 2.452957 1.409415 2.827857 0.000000 6.883772 4.864648 4.320853 6.634452 10.497600 10.626606 9.221086 9.656546 7.978290 8.234911 6.606190 5.703979 6.470364 3.854922 2.454944 2.827079 1.412203 2.449077 0.000000 7.694469 5.108238 5.129984 7.317454 11.256804 11.482895 10.001925 10.477900 8.779302 9.052814 7.399142 6.522876 7.214428 4.337330 2.835225 2.447869 2.449006 1.415617 1.414052 0.000000 4.754773 6.450657 6.405212 5.698604 1.108121 2.178191 2.183611 2.775395 2.900324 3.084031 4.196397 5.077522 4.910360 6.967682 8.467745 9.271121 9.258974 10.668735 10.660765 11.302715 0.000000 5.706440 7.472620 7.213899 5.843761 1.105683 2.190993 2.184132 3.519090 3.471393 3.901089 4.779891 5.862369 5.243316 7.886983 9.351972 10.284728 9.975900 11.652322 11.382980 12.156154 1.779870 0.000000 4.484338 7.510151 6.471566 6.207715 2.180401 1.107677 2.778404 2.186389 3.125242 2.876545 4.448953 5.107105 5.336938 7.525818 8.877873 10.015382 9.226842 11.300259 10.611234 11.572134 3.091339 2.546754 0.000000 5.071271 8.115237 7.369512 7.280385 2.193985 1.105771 3.519145 2.184262 3.943275 3.445837 5.387922 5.977804 6.369198 8.303348 9.725848 10.723324 10.257626 12.061842 11.653501 12.488725 2.544004 2.497570 1.782140 0.000000 4.744467 5.159720 5.315763 3.418605 2.195261 3.510948 1.106632 3.985356 2.158588 3.335852 2.851147 4.162749 2.907120 5.702437 7.142374 7.991026 7.868807 9.347656 9.244755 9.913177 2.447418 2.596963 3.833429 4.359747 0.000000 4.664342 6.001091 5.471735 3.786118 2.191440 2.940551 1.109215 3.667337 2.155774 3.167289 3.018719 4.247117 3.224511 6.204648 7.559873 8.632217 7.996294 9.921458 9.375345 10.257382 3.088629 2.440748 2.730616 3.894037 1.769843 0.000000 3.059581 6.997029 5.708836 6.898150 3.509294 2.196126 3.981719 1.107197 3.371955 2.165551 4.465481 4.457545 5.777956 6.856503 8.120321 9.198258 8.488918 10.435257 9.820457 10.716964 3.830549 4.357062 2.442694 2.596512 4.969217 4.384584 0.000000 3.271216 6.512646 5.804557 6.763053 2.940207 2.192828 3.667414 1.109437 3.207866 2.155927 4.389646 4.528084 5.660384 6.671779 8.051450 8.932397 8.701853 10.253253 10.057245 10.763657 2.726171 3.889953 3.088453 2.434282 4.390317 4.452260 1.775514 0.000000 3.044282 3.225358 1.022484 4.693206 6.937907 6.850239 5.857698 5.804531 4.439700 4.435193 3.318500 2.089134 3.895790 2.095439 2.565682 3.889777 2.574731 4.854919 3.886587 4.855259 7.151003 7.900867 6.870149 7.843216 6.164619 6.113438 5.934180 6.263053 0.000000 6.220377 2.565911 3.998695 5.776751 9.112899 9.599485 8.005502 8.646776 6.912381 7.271872 5.679901 5.043809 5.555642 2.656858 2.164725 1.094828 3.433833 2.189063 3.921499 3.449074 8.892041 10.014240 9.966653 10.523000 7.701079 8.549869 9.163654 8.688339 4.392408 0.000000 5.146618 4.016842 2.666711 5.107278 8.623228 8.670197 7.346542 7.783966 6.102616 6.369528 4.781229 3.906729 4.768984 2.820548 2.193767 3.451210 1.096888 3.923384 2.168024 3.435301 8.914579 9.485292 8.560098 9.716298 7.509631 7.409806 7.915717 8.319733 2.135662 4.344489 0.000000 8.249518 4.955196 5.835715 7.733321 11.511452 11.910608 10.338781 10.898414 9.194567 9.504804 7.875228 7.108880 7.662293 4.670674 3.444133 2.173394 3.923088 1.095243 3.441834 2.180591 11.357564 12.413619 12.185199 12.860527 10.075169 10.773414 11.290990 10.992825 5.868571 2.525043 5.018421 0.000000 7.439362 5.819014 4.988612 7.226425 11.095779 11.141104 9.807138 10.192586 8.571032 8.799962 7.224469 6.321849 7.087666 4.742636 3.446163 3.922216 2.175484 3.442267 1.095325 2.179606 11.343381 11.959510 11.030500 12.174563 9.901499 9.863474 10.268435 10.669186 4.408805 5.016474 2.489412 4.347815 0.000000 8.733378 6.180169 6.200984 8.320733 12.347438 12.558677 11.084677 11.541334 9.864378 10.124988 8.481279 7.598179 8.268894 5.432755 3.930783 3.440432 3.441155 2.181816 2.179258 1.095557 12.398205 13.243223 12.629707 13.564303 10.992615 11.317704 11.749887 11.827157 5.868964 4.357711 4.336709 2.513214 2.510509 0.000000 C16H14N2OS 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 0 268.24899999999985 AuxInfo=1/0/N:20,18,19,5,6,16,17,7,8,13,15,9,11,10,14,12,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:34SO1NN1CCCCC3C3C3C3C2C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s8s9;s9;s1s3s11;s4s11;s2s3;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s3;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8560536 0.1412249 0.1305681 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= 11628 NPrTT= 59114 LenC2= 9775 LenP2D= 31017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.00D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1199.32343463716 -1198.53302032994 0.790414307218 -1199.23425376836 -0.701233438419 -1199.68774520908 -0.453491440722 -1199.69875144080 -0.011006231719 -1199.73540523187 -0.036653791067 -1199.74136102513 -0.005955793261 -1199.74229176069 -0.000930735555 -1199.74240410122 -0.000112340535 -1199.74244403949 -0.000039938272 -1199.74245755135 -0.000013511862 -1199.74246150650 -0.000003955147 -1199.74258814853 -0.000126642027 -1199.74258776721 0.000000381315 -1199.74258835572 -0.000000588504 -1199.74258841442 -0.000000058699 -1199.74258846383 -0.000000049413 -1199.74258846604 -0.000000002207 -1199.74258846622 -0.000000000186 -1199.74258846627 -0.000000000048 -1199.74258846626 0.000000000006 -1199.74258847 21 1.194583175142e+03 -5.837450609993e+03 1.929709699713e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728725. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 5.81D+02 1.38D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.41D+02 2.88D+00. 102 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.28D+00 1.94D-01. 102 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 2.17D-03 4.74D-03. 79 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 3.29D-07 4.27D-05. 16 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 3.00D-11 5.00D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 3.43D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 506 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.140 3.671 176.302 -3.750 4.719 142.879 490.389 11.953 397.482 -13.468 20.488 293.514 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2542.900S 2018-04-12T14:54:45.000+02:00 -88.12924 -18.74870 -14.05727 -14.00832 -10.01833 -9.98911 -9.94953 -9.94548 -9.94360 -9.93476 -9.92930 -9.92889 -9.92480 -9.92444 -9.92155 -9.92061 -9.92031 -9.90937 -9.90804 -9.90385 -7.73088 -5.75289 -5.74822 -5.74219 -0.96431 -0.88047 -0.83066 -0.81520 -0.79383 -0.75107 -0.71835 -0.70785 -0.69209 -0.67146 -0.66774 -0.61160 -0.58021 -0.56787 -0.55442 -0.55171 -0.53897 -0.51078 -0.48959 -0.47189 -0.45030 -0.43989 -0.42054 -0.41805 -0.40402 -0.39537 -0.39472 -0.38981 -0.38680 -0.37084 -0.36786 -0.36208 -0.35742 -0.33880 -0.33429 -0.33042 -0.32665 -0.31595 -0.30304 -0.29886 -0.29500 -0.29299 -0.29028 -0.28871 -0.25779 -0.24483 -0.24200 -0.22952 -0.21766 -0.20070 -0.09226 -0.06690 -0.05470 -0.03413 -0.01965 -0.00631 0.00454 0.03713 0.05394 0.08587 0.08718 0.09038 0.09463 0.09886 0.10434 0.11154 0.11893 0.12318 0.12905 0.14027 0.14776 0.15193 0.15307 0.15952 0.17346 0.17680 0.17988 0.18075 0.19523 0.19805 0.20105 0.20554 0.21587 0.23633 0.23905 0.24475 0.25059 0.25588 0.26002 0.26689 0.26941 0.27805 0.28711 0.29071 0.29499 0.30373 0.31360 0.31809 0.32304 0.33070 0.33439 0.34288 0.34643 0.35017 0.35746 0.36171 0.36574 0.37297 0.37516 0.38341 0.38527 0.39273 0.39871 0.40455 0.40649 0.41420 0.41738 0.42528 0.44166 0.44358 0.45448 0.46070 0.46362 0.47247 0.47741 0.48722 0.49657 0.49770 0.50406 0.52724 0.53401 0.54726 0.55684 0.56523 0.58057 0.59095 0.59782 0.61185 0.61868 0.62902 0.64485 0.65615 0.65713 0.67586 0.69312 0.71050 0.72335 0.75061 0.76266 0.79173 0.80367 0.82995 0.84546 0.86296 0.87239 0.87753 0.89266 0.90737 0.94090 0.94649 0.94997 0.96546 0.96704 0.97116 1.00125 1.02890 1.06021 1.07293 1.08155 1.08327 1.09656 1.10927 1.11855 1.12977 1.15462 1.16240 1.16665 1.18017 1.24346 1.24643 1.26976 1.30670 1.37274 1.39980 1.42827 1.47173 1.48046 1.71466 5.08680 5.10824 5.26132 7.48751 22.27332 22.34746 22.48418 22.52605 22.53859 22.57555 22.58563 22.59859 22.62991 22.64333 22.65356 22.66356 22.66931 22.69081 22.75803 22.78556 31.49433 31.51023 41.56069 191.76186 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 34 S O N N C C C C C 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 0.266503 -0.212134 -0.419677 -0.035798 -0.417472 -0.413024 -0.486589 -0.446218 0.437143 -0.411769 0.313979 -0.298447 -0.219226 0.138481 0.278136 -0.342233 -0.365926 -0.222381 -0.230989 -0.224419 0.211923 0.215408 0.213190 0.214263 0.242896 0.226876 0.229307 0.230919 0.318674 0.273944 0.231529 0.235373 0.232690 0.235067 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 S O N N C C C C C C C C C C C C C C C C 0.266503 -0.212134 -0.101002 -0.035798 0.009859 0.014429 -0.016818 0.014008 0.437143 -0.411769 0.313979 -0.298447 -0.219226 0.138481 0.278136 -0.068288 -0.134397 0.012992 0.001701 0.010648 0.00000 -2.92771236e-01 -2.04350244e+00 -6.22025074e-01 3.14139833e+02 3.67058146e+00 1.76302128e+02 -3.74993336e+00 4.71911017e+00 1.42878672e+02 -10.2222 -3.7971 -0.0017 -0.0016 -0.0005 5.7383 22.7768 28.9365 37.1312 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1159 28.9195 37.0231 71.3292 91.9751 95.8775 109.2928 136.6773 153.7307 173.9419 227.2510 259.1279 274.9355 294.2394 323.8259 368.0827 392.5534 403.1737 407.3352 438.0312 458.2096 465.6385 478.5182 514.9128 536.8153 556.6615 575.9447 601.4520 614.4048 664.5432 681.6413 690.0249 703.5549 759.7485 791.0971 810.4532 820.9897 844.9748 856.7233 901.4786 912.9115 937.8365 958.1202 965.6304 984.6826 989.9102 1006.1805 1007.2295 1021.6254 1056.1466 1080.8935 1088.7437 1095.8150 1135.2995 1151.9402 1171.4968 1175.1266 1191.0750 1239.0020 1241.9119 1248.7716 1257.5662 1310.9832 1319.3858 1326.7148 1342.4196 1347.5521 1385.3157 1394.7032 1429.4825 1443.3780 1454.1846 1461.5890 1470.1484 1474.2919 1480.1486 1543.0507 1583.0430 1594.2610 1610.1103 1624.6904 2178.0006 2966.7972 2971.9319 2987.0032 2988.8233 3021.9516 3031.5717 3050.5969 3058.6017 3121.1852 3134.5762 3147.4727 3159.7535 3171.4768 3525.3545 5.1772 5.6895 4.9887 6.9242 3.2242 4.6184 7.8070 5.0153 4.4656 5.8418 4.1509 5.0746 5.4012 1.8668 4.4654 5.8784 5.1339 2.9180 5.2230 4.3077 8.5283 8.3729 4.3647 4.8806 3.2524 2.1662 2.0467 4.7201 6.0844 6.3843 5.8383 5.7323 1.5718 3.5416 2.3745 4.9976 1.4852 2.8123 1.2568 1.5637 4.2929 1.5134 2.5651 5.0516 1.5082 4.4083 1.4144 2.9948 2.8485 2.6710 1.8623 1.6724 1.8273 1.1771 2.1440 1.7000 1.0595 1.1173 1.3702 2.9355 2.1210 1.6278 1.7655 1.3406 1.3651 1.4179 1.5267 9.1272 5.0301 2.0633 1.9968 1.1335 1.0815 1.0875 1.0950 2.2606 6.6740 6.1229 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