Gaussian 09 GINC-KIMIK2132 CBGUSER 000030189 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.2537999999998 0 1 AuxInfo=1/0/N:18,19,20,21,12,13,15,16,14,17,10,11,23,22,8,9,7,4,6,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,21.1,22.1/rA:37SO1O1N2NN2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;;;;;s1;s1;s10;s10;s4;s11;s11;s5;s12s14;s13s14;s15s17;s16s17;s4s6s7;s6s8s9;s12;s13;s15;s16;s18;s19;s20;s21;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16745.inp" -scrdir="/scratch/" chk=000030189.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030189 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 32 16 16 14 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 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 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 R37 R38 1 1 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 10 11 5 5 14 22 17 22 23 22 32 33 23 34 35 23 36 37 12 13 15 16 18 24 19 25 18 19 20 26 21 27 20 21 28 29 30 31 1.7821 1.7869 1.2548 1.2548 1.4048 1.3042 1.42 1.3807 1.3086 1.3793 1.0144 1.0139 1.3743 1.0143 1.0141 1.3774 1.014 1.0143 1.3949 1.3949 1.3926 1.3926 1.3949 1.0872 1.3949 1.0872 1.3916 1.3917 1.3949 1.087 1.3949 1.0872 1.3947 1.3949 1.0868 1.0868 1.0871 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 2 2 3 22 22 22 32 23 23 34 23 23 36 1 1 12 1 1 15 10 10 18 10 10 19 4 4 18 11 11 20 11 11 21 5 5 20 12 12 14 13 13 14 15 15 17 16 16 17 4 4 6 6 6 8 1 4 5 5 5 6 7 7 7 8 8 8 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 11 22 3 17 17 23 32 33 33 34 35 35 36 37 37 12 13 13 15 16 16 18 24 24 19 25 25 18 19 19 20 26 26 21 27 27 20 21 21 14 28 28 14 29 29 17 30 30 17 31 31 6 7 7 8 9 9 101.2734 118.8654 122.0307 118.9801 118.9892 117.5762 120.7084 122.3207 116.9708 121.1049 121.523 117.3721 121.9375 121.1247 116.9378 119.9999 120.0011 119.999 119.815 119.8447 120.3403 120.0003 121.0484 118.9513 119.9972 121.3228 118.6787 119.7718 119.7685 120.4597 119.8305 121.4201 118.7483 119.8208 121.1331 119.046 119.9974 119.9943 120.0084 119.7732 119.5224 120.7044 119.7705 119.5424 120.687 119.9968 117.977 122.0262 120.0032 117.9737 122.0231 114.5927 127.1017 118.297 120.7402 127.0728 112.1868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 11 11 10 10 22 22 14 14 2 2 3 3 23 23 22 22 32 32 33 33 34 34 35 35 36 36 37 37 1 1 13 13 1 1 12 12 1 1 16 16 1 1 15 15 10 10 24 24 10 10 25 25 4 4 19 19 4 4 18 18 11 11 26 26 11 11 27 27 5 5 21 21 5 5 20 20 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 10 11 11 14 14 22 22 17 17 17 17 22 22 23 23 22 22 22 22 23 23 23 23 23 23 23 23 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 12 13 15 16 18 19 6 7 20 21 20 21 4 7 8 9 4 6 4 6 6 9 6 9 6 8 6 8 18 24 18 24 19 25 19 25 20 26 20 26 21 27 21 27 14 28 14 28 14 29 14 29 12 28 12 28 13 29 13 29 17 30 17 30 17 31 17 31 15 30 15 30 16 31 16 31 -119.9965 59.9783 60.0095 -119.9748 89.9953 -89.9823 -179.9762 -1.0704 -0.0017 179.999 179.9825 -0.0169 -89.9932 90.9979 -179.8427 0.2768 -179.4563 -0.5863 0.6333 179.5033 0.0698 179.9668 179.9815 -0.1215 -0.0451 -179.9342 -179.9621 0.1489 -179.996 0.0295 0.0292 -179.9453 179.9987 0.4072 -0.0265 -179.618 -179.9609 0.4077 0.0234 -179.608 179.9733 0.0287 -0.011 -179.9555 -0.0161 179.984 179.9589 -0.041 0.0109 -179.8911 179.6131 -0.2888 -179.9769 0.023 0.0004 -179.9996 179.9795 -0.1197 0.0022 179.903 -0.0219 -179.9331 179.6193 -0.2919 -0.0029 -179.9764 179.9428 -0.0307 -179.9913 -0.0837 0.0081 179.9156 -179.9963 -0.0239 0.0043 179.9767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 181 222 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 37 37 37 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= 74444 LenC2= 11532 LenP2D= 35864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.73D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00353 0.00676 0.00757 0.01334 0.01388 0.01545 0.01892 0.01902 0.01949 0.01953 0.01998 0.02047 0.02077 0.02153 0.02155 0.02156 0.02157 0.02157 0.02160 0.02163 0.02167 0.02173 0.02175 0.02179 0.02188 0.02226 0.02228 0.02291 0.02371 0.02571 0.03939 0.05088 0.06697 0.10790 0.13832 0.15462 0.15947 0.15991 0.15997 0.16000 0.16000 0.16003 0.16013 0.16021 0.16022 0.16043 0.16124 0.17629 0.21774 0.22008 0.22016 0.22785 0.23146 0.23216 0.23875 0.24429 0.24799 0.25000 0.25004 0.25022 0.25062 0.25236 0.25790 0.26385 0.26415 0.27221 0.30635 0.34892 0.35134 0.35141 0.35146 0.35160 0.35176 0.35199 0.35223 0.36847 0.40558 0.42249 0.42343 0.42588 0.42842 0.44085 0.45217 0.45282 0.45301 0.45361 0.45529 0.45655 0.46285 0.46458 0.46496 0.46600 0.46715 0.46768 0.47689 0.48414 0.48807 0.49596 0.50774 0.51284 0.61243 0.68880 0.78991 0.81479 1.51307 RFO step: Lambda=-2.38984697D-07. 1 2 3 0.00255483 0.00000337 0.00000000 0.00000174 0.00000101 0.00000101 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 R37 R38 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 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 3.48012 3.46219 2.44719 2.44701 2.65663 2.54779 2.78391 2.61958 2.54807 2.62122 1.92194 1.92113 2.61051 1.92137 1.91920 2.58491 2.00110 1.92334 2.67248 2.67596 2.67926 2.68797 2.66395 2.06975 2.65984 2.06941 2.70824 2.70025 2.65702 2.06726 2.65365 2.06970 2.67139 2.67420 2.07046 2.06885 2.06597 2.06553 1.79968 2.17862 2.15907 2.06240 2.06171 2.11655 2.04524 2.12153 2.10551 2.03997 2.14395 2.09911 1.95106 2.14964 2.18234 2.09333 2.09656 2.09105 2.15260 2.03573 2.09484 2.09840 2.08944 2.09529 2.09479 2.09030 2.09809 2.16355 2.06078 2.05564 2.09539 2.09316 2.09463 2.09865 2.09444 2.09009 2.08200 2.08071 2.12048 2.10992 2.08358 2.08845 2.11634 2.10264 2.06420 2.08064 2.12035 2.08219 2.07638 2.12237 2.08444 2.15703 2.16550 1.95998 2.02727 2.16801 2.08790 -1.61467 1.59917 -0.04033 3.10615 0.73573 -2.49411 -2.99299 0.19140 0.00235 -3.13952 -3.13890 0.00241 0.00993 3.11322 3.12976 -0.01720 3.05247 -0.05060 0.06809 -3.03498 0.00009 -3.13640 -3.12258 0.02412 0.00135 3.13740 -3.12273 0.01332 -3.08998 0.03996 -0.02040 3.10954 3.08653 -0.05532 0.01708 -3.12476 -3.13665 0.00285 -0.00010 3.13939 3.13686 -0.00675 -0.00001 3.13956 0.00595 3.09399 -3.12396 -0.03592 0.00075 -3.14110 -3.14059 0.00074 3.06506 -0.02283 0.01148 -3.07642 -3.07372 0.06813 -0.01484 3.12701 -0.00024 3.13920 -3.13973 -0.00029 0.00046 3.14083 -3.13912 0.00125 -3.14118 0.00252 0.00070 -3.13879 3.14107 0.00067 -0.00081 -3.14121 -0.00003 0.00000 0.00004 0.00005 0.00006 0.00015 -0.00003 0.00010 -0.00001 -0.00015 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00007 0.00008 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00005 -0.00002 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00002 -0.00004 -0.00003 0.00013 0.00009 -0.00010 0.00003 0.00006 -0.00009 -0.00006 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00006 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00004 -0.00003 0.00000 -0.00001 -0.00004 0.00001 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0.00006 0.00007 -0.00007 -0.00006 -0.00001 0.00000 -0.00006 -0.00001 -0.00005 0.00000 -0.00006 0.00001 -0.00007 -0.00001 -0.00001 -0.00007 -0.00003 -0.00008 0.00007 0.00001 0.00009 0.00002 -0.00013 -0.00003 0.00005 0.00007 -0.00001 0.00028 -0.00007 0.00017 0.00003 -0.00028 0.00007 0.00006 -0.00005 0.00003 -0.00002 0.00009 0.00022 0.00002 0.00002 0.00004 -0.00002 -0.00009 0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00004 0.00001 0.00003 0.00004 0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00014 0.00006 0.00003 -0.00003 0.00000 0.00006 0.00005 -0.00008 0.00000 0.00011 -0.00006 -0.00001 -0.00014 0.00009 0.00006 -0.00002 0.00010 -0.00009 -0.00004 -0.00003 0.00007 0.00010 -0.00004 -0.00006 0.00000 -0.00002 0.00002 0.00034 -0.00035 -0.00003 -0.00004 0.00005 -0.00001 -0.00004 0.00009 -0.00005 0.00001 0.00003 -0.00004 -0.00005 -0.00010 0.00014 0.00006 -0.00002 -0.00004 0.00002 -0.00009 0.00007 0.00003 -0.00007 0.00004 -0.00009 0.00011 -0.00005 -0.00009 -0.00007 0.00015 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-0.00024 -0.00005 -0.00051 -0.00032 0.00005 -0.00005 0.00010 0.00000 0.00011 -0.00007 0.00007 -0.00012 3.47984 3.46219 2.44721 2.44706 2.65675 2.54816 2.78374 2.61977 2.54816 2.62085 1.92195 1.92117 2.61045 1.92141 1.91918 2.58498 2.00126 1.92337 2.67250 2.67603 2.67926 2.68789 2.66400 2.06975 2.65976 2.06941 2.70820 2.70027 2.65703 2.06727 2.65365 2.06973 2.67140 2.67421 2.07045 2.06884 2.06596 2.06552 1.79956 2.17857 2.15913 2.06236 2.06170 2.11645 2.04551 2.12140 2.10547 2.04010 2.14395 2.09901 1.95102 2.14971 2.18231 2.09330 2.09675 2.09087 2.15255 2.03587 2.09476 2.09854 2.08938 2.09521 2.09486 2.09029 2.09803 2.16384 2.06048 2.05560 2.09543 2.09329 2.09446 2.09868 2.09453 2.08997 2.08209 2.08078 2.12031 2.10987 2.08343 2.08864 2.11639 2.10259 2.06420 2.08071 2.12009 2.08239 2.07648 2.12216 2.08455 2.15693 2.16554 1.96001 2.02720 2.16795 2.08802 -1.61648 1.59747 -0.03808 3.10786 0.73359 -2.49678 -2.99297 0.19244 0.00213 -3.13978 -3.13979 0.00147 0.01167 3.11403 3.12962 -0.01864 3.05220 -0.04993 0.06716 -3.03498 -0.00119 -3.13644 -3.12555 0.02238 0.00149 3.13620 -3.12249 0.01222 -3.08985 0.03994 -0.02037 3.10943 3.08650 -0.05533 0.01716 -3.12467 -3.13730 0.00210 -0.00019 3.13921 3.13765 -0.00570 0.00025 3.14008 0.00562 3.09347 -3.12413 -0.03629 0.00085 -3.14110 -3.14051 0.00073 3.06502 -0.02267 0.01197 -3.07572 -3.07363 0.06832 -0.01522 3.12672 -0.00032 3.13922 -3.13972 -0.00018 0.00021 3.14078 -3.13963 0.00094 -3.14113 0.00247 0.00080 -3.13879 3.14118 0.00060 -0.00074 -3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000025 0.008158 0.002555 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.672518e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 10 11 5 5 14 22 17 22 23 22 32 33 23 34 35 23 36 37 12 13 15 16 18 24 19 25 18 19 20 26 21 27 20 21 28 29 30 31 1.8416 1.8321 1.295 1.2949 1.4058 1.3482 1.4732 1.3862 1.3484 1.3871 1.017 1.0166 1.3814 1.0167 1.0156 1.3679 1.0589 1.0178 1.4142 1.4161 1.4178 1.4224 1.4097 1.0953 1.4075 1.0951 1.4331 1.4289 1.406 1.0939 1.4043 1.0952 1.4136 1.4151 1.0956 1.0948 1.0933 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 10 14 2 2 3 22 22 22 32 23 23 34 23 23 36 1 1 12 1 1 15 10 10 18 10 10 19 4 4 18 11 11 20 11 11 21 5 5 20 12 12 14 13 13 14 15 15 17 16 16 17 4 4 6 6 6 8 1 4 5 5 5 6 7 7 7 8 8 8 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 11 22 3 17 17 23 32 33 33 34 35 35 36 37 37 12 13 13 15 16 16 18 24 24 19 25 25 18 19 19 20 26 26 21 27 27 20 21 21 14 28 28 14 29 29 17 30 30 17 31 31 6 7 7 8 9 9 103.1142 124.826 123.7058 118.1669 118.1272 121.2692 117.1838 121.555 120.6367 116.8816 122.8394 120.2701 111.7873 123.1656 125.0388 119.9387 120.124 119.8081 123.3351 116.6389 120.0254 120.2295 119.7158 120.0514 120.0224 119.7656 120.2119 123.9622 118.0739 117.7794 120.057 119.9292 120.0137 120.2438 120.0028 119.7533 119.29 119.2157 121.4943 120.8896 119.3804 119.6594 121.2575 120.4725 118.27 119.2118 121.4873 119.3008 118.9676 121.6029 119.4294 123.5885 124.0738 112.2986 116.1539 124.2176 119.6279 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 11 11 10 10 22 22 14 14 2 2 3 3 23 23 22 22 32 32 33 33 34 34 35 35 36 36 37 37 1 1 13 13 1 1 12 12 1 1 16 16 1 1 15 15 10 10 24 24 10 10 25 25 4 4 19 19 4 4 18 18 11 11 26 26 11 11 27 27 5 5 21 21 5 5 20 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 10 11 11 14 14 22 22 17 17 17 17 22 22 23 23 22 22 22 22 23 23 23 23 23 23 23 23 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 12 13 15 16 18 19 6 7 20 21 20 21 4 7 8 9 4 6 4 6 6 9 6 9 6 8 6 8 18 24 18 24 19 25 19 25 20 26 20 26 21 27 21 27 14 28 14 28 14 29 14 29 12 28 12 28 13 29 13 29 17 30 17 30 17 31 17 31 15 30 15 30 16 31 16 -92.5137 91.6257 -2.3109 177.9692 42.1542 -142.9019 -171.4854 10.9662 0.1347 -179.8813 -179.8457 0.1383 0.5692 178.3745 179.3221 -0.9853 174.8939 -2.8989 3.9015 -173.8913 0.0051 -179.7024 -178.9106 1.3819 0.0775 179.76 -178.9193 0.7632 -177.0429 2.2898 -1.169 178.1636 176.8449 -3.1694 0.9788 -179.0355 -179.7167 0.1631 -0.0058 179.874 179.7291 -0.3869 -0.0007 179.8833 0.3407 177.2725 -178.9896 -2.0579 0.0429 -179.9718 -179.9427 0.0425 175.6152 -1.308 0.6575 -176.2658 -176.1111 3.9034 -0.8501 179.1643 -0.0135 179.863 -179.8932 -0.0166 0.0262 179.9561 -179.8581 0.0718 -179.9762 0.1444 0.0401 -179.8392 179.97 0.0385 -0.0464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 316.2537999999998 AuxInfo=1/0/N:18,19,20,21,12,13,15,16,14,17,10,11,23,22,8,9,7,4,6,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,21.1,22.1/rA:37SO1O1N2NN2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;;;;;s1;s1;s10;s10;s4;s11;s11;s5;s12s14;s13s14;s15s17;s16s17;s4s6s7;s6s8s9;s12;s13;s15;s16;s18;s19;s20;s21;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.690467 0.000000 6.690652 2.195270 0.000000 5.970315 9.452546 10.109872 0.000000 5.991863 1.254847 1.254752 9.246771 0.000000 8.044061 10.420305 11.319248 2.259676 10.424715 0.000000 6.498137 8.153389 9.219630 2.402850 8.241074 2.369398 0.000000 10.065991 11.993431 12.786871 4.261717 12.004716 2.332298 4.375668 0.000000 8.410402 10.142048 10.724699 3.307166 10.034089 2.404720 3.402455 2.283735 0.000000 1.782141 7.114063 7.378986 4.188174 6.576142 6.281123 4.886894 8.308824 6.739543 0.000000 1.786912 4.936572 4.936571 6.558006 4.204951 8.385463 6.510123 10.323967 8.494882 2.759378 0.000000 2.758192 7.876870 8.432437 3.693781 7.510393 5.723252 4.454274 7.910183 6.671667 1.394889 3.827501 0.000000 2.758257 7.079732 7.193418 3.693871 6.496538 5.723497 4.465363 7.523701 5.735364 1.394947 3.227231 2.416057 0.000000 4.565529 8.511697 9.070954 1.404786 8.211043 3.566074 2.817516 5.596136 4.312121 2.783388 5.217906 2.410412 2.410537 0.000000 2.758057 4.121692 4.721471 6.477918 3.714136 8.056915 5.951939 10.048986 8.318944 3.224795 1.392592 3.945966 3.713264 5.240934 0.000000 2.758472 4.721640 4.121832 7.490588 3.714264 9.295899 7.470399 11.072940 9.087115 3.823965 1.392605 5.053780 3.945922 6.187437 2.416177 0.000000 4.571856 2.306021 2.306048 8.197406 1.420006 9.579468 7.438935 11.290930 9.332594 5.220947 2.784945 6.192751 5.245480 7.063488 2.415870 2.416068 0.000000 4.058470 8.544050 9.223065 2.418928 8.278421 4.400687 3.443857 6.608808 5.574534 2.416059 4.948551 1.394931 2.789814 1.391561 4.912679 6.116230 7.050092 0.000000 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6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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0.87732 -0.02741 0.23276 0.15545 1.17437 0.81400 0.75536 0.49752 0.91761 0.82706 0.88109 0.02558 0.09373 0.16872 1.17435 0.81392 0.76696 0.36343 0.84757 0.85723 0.89943 -0.06689 0.06564 -0.02802 1.17436 0.81401 0.75608 0.50606 0.84981 0.87921 0.90120 0.15994 -0.04555 0.13651 1.17436 0.81403 0.75468 0.52928 0.83820 0.88897 0.90457 0.06774 0.09751 0.16513 1.17427 0.81399 0.77008 0.30226 0.86050 0.82304 0.94427 0.06218 0.00103 -0.13067 1.17433 0.81402 0.75084 0.52320 0.91521 0.83744 0.89056 0.11281 0.15960 0.20412 1.17433 0.81400 0.75117 0.51271 0.90657 0.84756 0.88971 0.06350 0.25038 0.17612 1.17436 0.81402 0.75693 0.53804 0.82425 0.89746 0.90877 0.13357 0.15474 0.15753 1.17436 0.81403 0.75744 0.53781 0.84556 0.87979 0.90365 0.19505 0.10029 0.14497 1.17436 0.81421 0.77536 0.29391 0.85692 0.87838 0.82532 0.08813 0.12617 0.19203 1.17444 0.81452 0.78237 0.15847 0.84146 0.83660 0.85477 0.04095 0.11248 0.12755 0.51819 0.22432 0.51891 0.23274 0.51596 0.22021 0.51542 0.21421 0.51590 0.21996 0.51844 0.24560 0.51071 0.20065 0.51043 0.19852 0.49196 0.18613 0.49146 0.17466 0.48808 0.17143 0.49785 0.20174 0.49061 0.15800 0.49691 0.19790 5.9854 3.0217 1.5095 6.8727 -147.4827 -145.9383 -128.3553 50.0561 7.3372 9.2969 -6.8906 -5.3462 12.2368 50.0561 7.3372 9.2969 418.1463 61.6995 4.1424 149.6399 74.9635 87.1282 23.7020 28.8545 7.2673 47.4134 -11397.4707 -2952.4470 -735.2049 1802.9966 406.5240 142.8543 112.3493 26.8414 28.8952 -2572.9676 -2068.2503 -544.8777 231.2791 62.7263 70.9248 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 0 0 0 316.2537999999998 AuxInfo=1/0/N:18,19,20,21,12,13,15,16,14,17,10,11,23,22,8,9,7,4,6,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,21.1,22.1/rA:37SO1O1N2NN2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;;;;;s1;s1;s10;s10;s4;s11;s11;s5;s12s14;s13s14;s15s17;s16s17;s4s6s7;s6s8s9;s12;s13;s15;s16;s18;s19;s20;s21;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.834064 0.000000 6.798317 2.283619 0.000000 6.098798 9.820808 11.057229 0.000000 6.109107 1.294998 1.294905 9.887766 0.000000 8.365222 11.323873 12.810653 2.409818 11.583326 0.000000 6.972752 9.310487 10.805745 2.416039 9.583797 2.303212 0.000000 10.275072 13.498438 14.997884 4.208952 13.768228 2.317011 4.610348 0.000000 8.345804 12.251655 13.535798 2.598342 12.360594 2.400748 4.209959 2.376493 0.000000 1.841598 7.260604 7.764593 4.260277 6.835517 6.533524 5.246998 8.447176 6.565616 0.000000 1.832112 5.021380 5.021952 6.829134 4.279257 8.953193 7.260123 11.021065 9.252778 2.877360 0.000000 2.826849 7.692215 8.340543 3.780550 7.367394 5.801517 4.348880 7.825705 6.195722 1.414215 3.695591 0.000000 2.830952 7.661818 8.338985 3.731176 7.352434 6.111031 5.174985 7.845955 5.808106 1.416059 3.690103 2.448717 0.000000 4.697825 8.791633 9.858082 1.405827 8.735595 3.716949 2.936471 5.606173 3.866358 2.857479 5.460080 2.472958 2.471864 0.000000 2.867353 4.183058 4.807700 6.339794 3.777038 8.293457 6.480581 10.427319 8.825557 3.090270 1.417803 3.711838 3.668069 5.078364 0.000000 2.777912 4.804966 4.179507 8.248254 3.773874 10.366291 8.625671 12.441935 10.659226 4.210730 1.422413 4.998498 5.016569 6.873396 2.460016 0.000000 4.636211 2.376631 2.376062 8.720262 1.473181 10.557501 8.617133 12.728108 11.204477 5.418358 2.806077 6.013779 6.000514 7.495197 2.432156 2.428859 0.000000 4.143999 8.438856 9.364268 2.506250 8.294610 4.401428 3.086628 6.443309 4.947627 2.448406 4.922920 1.409701 2.827998 1.433138 4.662290 6.284687 7.023701 0.000000 4.143453 8.412433 9.363224 2.430816 8.281943 4.803540 4.173076 6.468799 4.452037 2.445575 4.917190 2.823390 1.407524 1.428913 4.627146 6.297512 7.012436 2.450415 0.000000 4.164027 2.777569 3.652671 7.410656 2.491248 9.189199 7.264880 11.358186 9.893219 4.486566 2.446226 5.006933 4.968442 6.244990 1.406036 2.833823 1.413637 5.858068 5.825645 0.000000 4.103185 3.653847 2.775923 9.101946 2.491575 11.101402 9.235259 13.237079 11.563304 5.323349 2.450983 6.026125 6.036162 7.779574 2.839192 1.404253 1.415123 7.220425 7.228037 2.468013 0.000000 7.022757 10.081932 11.488432 1.348230 10.277698 1.386221 1.387090 3.611787 2.837700 5.197898 7.571407 4.469764 4.855441 2.441090 6.927174 8.982651 9.213109 3.089693 3.626690 7.859824 9.725392 0.000000 8.900283 12.286077 13.712326 2.832160 12.498236 1.348383 3.571700 1.381421 1.367875 7.071002 9.653840 6.489500 6.470299 4.229901 9.091607 11.074428 11.419133 5.123006 5.099315 10.063348 11.890250 2.383307 0.000000 2.947991 7.695624 8.187877 4.675156 7.295790 6.489876 4.888170 8.549045 7.061062 2.176055 3.729592 1.095262 3.439787 3.464121 3.899539 4.860732 5.963497 2.175602 3.918480 5.106256 5.875667 5.194250 7.257944 0.000000 2.955403 7.629036 8.174634 4.604411 7.257617 6.974594 6.148039 8.583004 6.453307 2.178103 3.713440 3.439790 1.095083 3.462596 3.814975 4.887929 5.929235 3.923059 2.175213 5.027427 5.885926 5.774057 7.228517 4.342193 0.000000 3.027013 4.842680 5.778366 5.294958 4.659413 7.217440 5.443081 9.348290 7.787496 2.564654 2.180496 3.060676 2.977320 4.084435 1.093945 3.450819 3.426870 3.781822 3.714605 2.170811 3.933118 5.858701 8.019394 3.469650 3.327485 0.000000 2.875357 5.775985 4.838359 8.792965 4.656311 10.979497 9.326048 12.997681 11.130635 4.588730 2.186509 5.403187 5.440868 7.393002 3.451797 1.095239 3.424166 6.762278 6.790275 3.929049 2.167484 9.602317 11.622670 5.188867 5.255215 4.355012 0.000000 4.993912 9.000270 9.976802 2.769044 8.906838 4.103927 2.714510 6.173440 5.015165 3.436069 5.722892 2.168682 3.922591 2.192786 5.430144 7.032224 7.692290 1.095638 3.447218 6.536549 7.921868 2.922408 4.954111 2.495951 5.017481 4.577061 7.501435 0.000000 5.008101 8.930770 9.960554 2.624669 8.867542 4.811753 4.589448 6.201412 4.098579 3.441335 5.714311 3.918111 2.177749 2.173064 5.363309 7.055202 7.660143 3.438393 1.094791 6.465623 7.929776 3.836793 4.890926 5.013154 2.513766 4.459395 7.556018 4.347926 0.000000 5.052075 2.432516 3.975763 7.391669 2.689899 8.968658 7.012468 11.138846 9.835500 5.061212 3.447334 5.450106 5.393777 6.365890 2.185847 3.926730 2.169401 6.082026 6.032822 1.093266 3.448327 7.699235 9.897800 5.621061 5.510953 2.524304 5.021966 6.696051 6.589200 0.000000 4.962690 3.978126 2.432799 10.181636 2.692016 12.188249 10.307684 14.325033 12.635303 6.326036 3.452435 7.030658 7.051330 8.849011 3.931897 2.185247 2.171937 8.261912 8.278679 3.448785 1.093032 10.810714 12.976147 6.812386 6.842829 5.025840 2.520644 8.943340 8.968289 4.334485 0.000000 7.914069 9.791622 11.392132 3.297759 10.158759 2.408155 1.017047 4.538790 4.662348 6.223612 8.111284 5.276052 6.178736 3.947731 7.262231 9.447629 9.284637 4.043735 5.169157 7.933906 9.979283 2.060918 3.755729 5.718455 7.139676 6.245868 10.180233 3.533507 5.523007 7.586421 11.039662 0.000000 6.192621 8.352641 9.810344 2.686999 8.597245 3.253212 1.016617 5.569411 4.903398 4.551284 6.345332 3.657662 4.626766 2.695326 5.530073 7.687673 7.629351 2.585198 3.837973 6.289897 8.257019 2.105570 4.450712 4.154734 5.607248 4.517497 8.418937 2.350018 4.416849 6.058148 9.323870 1.766827 0.000000 10.752583 13.614589 15.195043 4.700958 13.949960 2.454316 4.574988 1.016747 3.275664 8.919573 11.397649 8.193243 8.412276 6.077433 10.728667 12.813504 12.969806 6.786988 7.051328 11.587135 13.545990 3.839961 2.052372 8.845155 9.202615 9.646087 13.413354 6.397038 6.862706 11.301978 14.634506 4.280596 5.580430 0.000000 10.873232 14.317023 15.781643 4.883928 14.561047 3.262122 5.565295 1.015599 2.630025 9.065309 11.705187 8.522642 8.383813 6.264194 11.166380 13.123722 13.493901 7.171622 7.006560 12.134112 13.961431 4.477628 2.112200 9.276857 9.051886 10.094420 13.640142 6.959030 6.639285 11.944176 15.046048 5.543578 6.499767 1.762454 0.000000 7.295307 11.338597 12.551584 1.718786 11.395036 2.522599 3.761350 3.277595 1.058938 5.518041 8.208085 5.212903 4.751711 2.865235 7.816485 9.610756 10.208711 4.023055 3.403113 8.918795 10.531246 2.391692 2.016850 6.123194 5.419918 6.794699 10.075749 4.238981 3.120342 8.914698 11.598864 4.413309 4.281987 4.065386 3.662521 0.000000 8.993163 13.089433 14.333763 3.527543 13.174215 3.326661 5.226259 2.630856 1.017790 7.266782 9.983516 6.995158 6.425693 4.700793 9.618327 11.372792 12.000126 5.811705 5.110982 10.709976 12.314134 3.855462 2.104810 7.875287 6.965966 8.601281 11.797351 5.921393 4.630428 10.678994 13.374898 5.650969 5.915859 3.635583 2.476775 1.842502 0.000000 0.5435891 0.0758358 0.0693829 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= 246 246 246 247 247 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 74444 LenC2= 11088 LenP2D= 34468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.90D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 241 241 241 241 241 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1416.88431472214 -1416.99183377951 -0.107519057373 -1404.26775210356 12.724081675951 -1416.90849855086 -12.640746447303 -1414.99575636273 1.912742188129 -1417.39457692469 -2.398820561956 -1417.39379332749 0.000783597203 -1417.42608923937 -0.032295911886 -1417.42691013553 -0.000820896154 -1417.43037238009 -0.003462244560 -1417.43044625883 -0.000073878744 -1417.43047154184 -0.000025283006 -1417.43041100376 0.000060538076 -1417.43040673461 0.000004269155 -1417.43041244855 -0.000005713942 -1417.43041245311 -0.000000004560 -1417.43041256709 -0.000000113978 -1417.43041259188 -0.000000024795 -1417.43041259287 -0.000000000986 -1417.43041259286 0.000000000005 -1417.43041259292 -0.000000000058 -1417.43041259293 -0.000000000009 -1417.43041259 22 1.413156397229e+03 -7.081607031295e+03 2.372716291339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284880. IVT= 234616 IEndB= 234616 NGot= 4160749568 MDV= 3529981637 LenX= 3529981637 LenY= 3529910440 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.35485585e+00 1.18882683e+00 5.93867870e-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 35 36 37 16 8 8 7 7 7 7 7 7 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 -0.014786190 -0.034645948 0.006011461 0.009923624 0.027090390 -0.044897865 -0.031114121 0.005988369 0.042699491 -0.014599510 -0.012004496 0.007994220 -0.000088439 -0.000137989 0.000278491 0.015540336 0.023934801 -0.012471482 -0.008312441 0.011370979 -0.005701263 0.019212447 0.005723439 -0.001402477 -0.014447303 0.006686393 0.012240148 0.001635970 0.004679522 -0.003521661 0.006708177 -0.003578783 0.000080263 0.002083177 -0.008130593 -0.009843718 0.000840390 0.006224232 0.012300068 0.026201449 0.009477804 -0.004121894 0.000398577 0.009940613 -0.010185204 -0.008587780 -0.000857343 0.008237641 0.011352349 -0.018233615 0.002422019 -0.005420276 -0.014415428 -0.013163769 -0.013734233 0.004573203 0.014115446 0.010285887 0.002249624 -0.017063518 -0.008468932 -0.005085981 0.015742914 0.010138934 -0.014691109 0.004084010 0.009882266 0.001733553 -0.002360463 -0.004336435 -0.003277747 -0.003134605 -0.005739326 -0.000002615 0.003086853 0.003798726 -0.003312474 -0.002070810 0.001554238 -0.003923633 0.002917096 0.005235509 -0.000020671 -0.002291017 0.003863959 0.002940843 0.003629388 -0.004018262 0.005934282 -0.001291590 -0.004105275 0.005953628 0.000492956 0.004536630 0.000546647 -0.001343266 -0.002686408 -0.005529501 0.000721700 -0.003016850 -0.003646891 -0.002892192 0.000825397 0.000100157 0.001072271 -0.000550229 -0.003982302 -0.002191518 -0.000006031 0.000328640 0.001821876 0.044897865 0.011253519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1417.48692330206 -1417.48714766281 -0.000224360753 -1417.48714583928 0.000001823536 -1417.48714905065 -0.000003211371 -1417.48722073685 -0.000071686199 -1417.48719974787 0.000020988977 -1417.48722044560 -0.000020697727 -1417.48722173229 -0.000001286689 -1417.48722188932 -0.000000157033 -1417.48722189130 -0.000000001977 -1417.48722189159 -0.000000000292 -1417.48722189165 -0.000000000061 -1417.48722189166 -0.000000000013 -1417.48722189 13 1.411683935532e+03 -6.973876464293e+03 2.319902653013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284880. IVT= 234616 IEndB= 234616 NGot= 4160749568 MDV= 3529981637 LenX= 3529981637 LenY= 3529910440 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -88.108548 -18.786245 -18.786200 -14.197665 -14.032119 -14.016330 -14.014507 -13.983356 -13.979508 -10.028228 -10.010005 -9.965841 -9.962742 -9.953517 -9.942488 -9.934076 -9.933871 -9.931232 -9.928530 -9.922780 -9.921451 -9.914138 -9.911345 -7.709793 -5.732998 -5.727538 -5.719465 -1.094277 -0.938613 -0.926121 -0.884424 -0.818479 -0.816129 -0.813173 -0.790897 -0.781256 -0.750831 -0.707569 -0.703047 -0.688205 -0.662900 -0.620800 -0.602345 -0.576342 -0.565359 -0.551496 -0.544296 -0.530142 -0.521872 -0.501427 -0.489171 -0.488775 -0.478117 -0.455381 -0.453084 -0.443117 -0.437941 -0.427454 -0.420126 -0.416360 -0.414771 -0.406986 -0.400522 -0.392510 -0.388056 -0.384732 -0.354447 -0.353272 -0.341441 -0.329486 -0.327885 -0.318298 -0.305433 -0.277605 -0.268655 -0.257820 -0.249369 -0.244661 -0.240115 -0.239251 -0.226578 -0.225303 -0.220705 -0.210151 -0.207089 -0.185780 -0.125825 -0.064166 -0.061817 -0.048785 -0.038340 -0.026376 0.005429 0.025101 0.035482 0.050885 0.068513 0.070974 0.078371 0.083098 0.089670 0.095898 0.099818 0.111782 0.119525 0.129769 0.136970 0.140326 0.147226 0.150262 0.155474 0.159251 0.164148 0.167027 0.177158 0.189378 0.190376 0.207135 0.211672 0.215772 0.222758 0.232038 0.249592 0.251961 0.262974 0.266234 0.280439 0.284181 0.285180 0.294221 0.300281 0.305123 0.311177 0.316610 0.320523 0.323690 0.327878 0.329984 0.338417 0.345413 0.348449 0.353407 0.359075 0.362700 0.365214 0.374035 0.381311 0.384287 0.387872 0.391623 0.395989 0.398509 0.404164 0.411028 0.415060 0.424089 0.427403 0.429517 0.439063 0.444249 0.447262 0.454804 0.460611 0.472914 0.482096 0.492175 0.499460 0.500975 0.508071 0.522718 0.530711 0.539738 0.545359 0.549420 0.560432 0.571732 0.581556 0.584389 0.605529 0.609909 0.624686 0.643124 0.644766 0.648140 0.658608 0.663142 0.677740 0.686348 0.688144 0.703296 0.715713 0.722245 0.736707 0.742869 0.758053 0.763333 0.780981 0.801182 0.815582 0.838586 0.848373 0.862253 0.867095 0.889845 0.897637 0.904055 0.908803 0.913308 0.934552 0.942635 0.949144 0.963549 0.972732 1.004233 1.009901 1.030888 1.035074 1.053280 1.057626 1.097739 1.116867 1.149815 1.168091 1.178831 1.186910 1.212658 1.254590 1.295970 1.314295 1.339804 1.358989 1.382459 1.405072 1.441682 1.453663 1.468413 1.503879 1.553231 1.748465 5.135092 5.148492 5.250815 7.512014 22.247751 22.307041 22.381606 22.441350 22.521158 22.540394 22.550368 22.562906 22.608112 22.624037 22.683411 22.684885 22.754498 22.767098 31.355663 31.418702 31.463830 31.480605 31.541568 31.580066 41.461413 41.564934 191.779553 121.095938 29.116844 29.117198 22.046959 22.046251 22.045982 22.045376 22.045705 22.046087 15.961009 15.960174 15.954713 15.955815 15.957035 15.955652 15.954413 15.954510 15.955010 15.954622 15.955047 15.955073 15.954627 15.954588 18.392591 17.452423 17.461143 17.472139 2.489291 2.815580 1.852806 1.897686 1.869349 1.728767 1.804820 2.044289 1.758843 1.841329 1.912512 1.669429 1.610030 1.929807 1.961813 1.999777 1.507379 1.506417 1.692519 1.557887 1.561430 1.447465 1.398384 1.579954 1.881162 1.593906 1.694200 1.750426 1.850558 1.575350 1.516367 1.550339 1.624487 1.835923 1.385686 1.222483 1.362962 1.507532 1.195066 1.093747 1.200051 1.524106 1.380701 1.461853 1.364366 1.741783 1.403448 1.529730 1.946573 1.652621 2.378873 1.373271 1.481388 1.867379 2.581795 1.865766 1.770968 1.828775 1.643839 2.449503 1.629052 1.402068 1.413237 1.867724 1.945487 2.048163 2.285942 1.329291 2.126745 1.491776 2.700862 1.533857 1.828789 1.285438 1.646913 1.450117 1.809686 1.423931 1.191973 1.298267 1.376627 1.397454 1.541924 1.731768 1.781196 2.042755 1.823963 1.736938 1.523670 1.620450 1.239862 1.770024 2.010255 1.486634 2.007719 1.362199 1.285286 1.595955 1.381022 1.333079 1.537927 1.142565 1.318139 1.409223 1.589945 1.618376 1.607331 1.606407 1.766608 1.688790 1.446584 1.608838 1.615626 1.938249 1.860953 1.750469 1.892755 1.908582 1.832860 1.984164 1.815034 1.836785 1.902488 2.238294 1.850456 2.144640 2.289902 1.974721 1.979717 2.129040 1.768966 2.084233 2.114043 2.282588 2.050012 1.976359 2.124263 2.399322 2.487738 2.727674 1.830299 2.402693 1.965013 2.647348 2.230122 2.519231 2.496793 2.627879 2.286209 2.198529 2.945403 2.946706 3.264802 2.769451 2.167836 2.241580 2.134918 2.201412 2.468458 2.198435 2.342676 2.510582 2.473494 2.462413 2.404079 2.419639 2.331468 2.513200 2.510105 2.647906 2.662418 2.524757 2.411588 2.570752 2.602019 2.607098 3.064754 2.761585 2.746710 2.848618 2.840326 3.047698 3.060636 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0.61887 0.82440 0.84691 0.91099 0.09754 0.16793 0.08747 1.17450 0.81394 0.75120 0.64961 0.88721 0.88101 0.78139 0.03268 0.03843 0.21723 1.17443 0.81403 0.75617 0.52800 0.88032 0.82744 0.89354 0.01324 0.21609 0.10321 1.17442 0.81405 0.75669 0.52033 0.88760 0.80747 0.90780 0.03625 0.11260 0.18038 1.17444 0.81407 0.76629 0.38039 0.82577 0.82426 0.90996 -0.01138 0.08822 -0.07086 1.17436 0.81407 0.75231 0.52861 0.95399 0.87632 0.79125 0.12270 -0.07569 0.16416 1.17436 0.81412 0.75191 0.53637 0.89396 0.92280 0.80295 -0.09561 0.18126 0.21892 1.17437 0.81405 0.76736 0.34947 0.85499 0.87429 0.85195 -0.13103 -0.10471 0.17167 1.17435 0.81408 0.74805 0.54072 0.88797 0.82954 0.90510 0.11745 0.16543 0.20799 1.17438 0.81405 0.75210 0.54707 0.88186 0.83460 0.89676 0.10368 0.22420 0.15741 1.17439 0.81403 0.75620 0.56004 0.90301 0.93356 0.77424 0.06011 0.18550 0.21192 1.17440 0.81406 0.75740 0.54945 0.96532 0.87930 0.76589 0.16153 0.08826 0.18972 1.17447 0.81441 0.78307 0.22476 0.86847 0.80736 0.84236 0.03126 0.16661 0.10074 1.17448 0.81450 0.78692 0.17652 0.86197 0.78613 0.86465 0.01266 0.14485 0.12954 0.51360 0.23091 0.51359 0.23011 0.51066 0.22404 0.51282 0.23704 0.51383 0.21452 0.51312 0.23698 0.50680 0.20843 0.50661 0.20638 0.48738 0.17923 0.49070 0.17068 0.48569 0.17182 0.49365 0.19451 0.44196 0.13008 0.49483 0.20949 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 35 36 37 S O O N N N N N N 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 0.259588 -0.222432 -0.221917 -0.320084 0.020665 -0.197756 -0.633294 -0.623006 -0.633489 -0.280014 -0.227206 -0.206453 -0.197592 0.298830 -0.102093 -0.201039 0.377608 -0.390693 -0.386121 -0.372999 -0.345326 0.186507 0.247783 0.255493 0.256303 0.265300 0.250141 0.271653 0.249894 0.284765 0.287013 0.333390 0.338615 0.342483 0.311843 0.427960 0.295678 0.00000 4.37290328e+00 -2.79462092e-01 5.60760314e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.1148 -0.7103 1.4253 11.2283 -132.8119 -146.7696 -131.6865 31.4185 -2.9934 3.3779 4.2775 -9.6803 5.4028 31.4185 -2.9934 3.3779 950.6218 1.8643 -35.0929 51.5432 -29.8619 149.8935 79.0540 17.5271 -14.4315 -21.1165 -14154.0903 -1785.9461 -898.7933 1372.3293 -150.6832 -457.2622 340.8850 -136.5252 310.0984 -3007.3177 -2664.1442 -447.9459 227.2228 -171.4908 -105.8988 0 -1417.4872219 5.77E-9 4.982E-5 3.1801818,-7.1970589,4.0168771,23.3588638,-2.2255496,2.511372 C01 [X(C14H14N6O2S1)] 4.3729033 -0.2794621 0.5607603 @ 0.000032678 -0.000014629 -0.000023814 0.000021134 0.000023828 -0.000030035 -0.000041219 -0.000034001 -0.000020366 0.000033824 -0.000014758 0.000184458 0.000043645 -0.000004513 0.000073737 0.000076812 0.000116488 0.000033061 0.000112267 0.000005639 0.000128335 -0.000017138 -0.000023571 -0.000008404 0.000057515 0.000009318 0.000043009 -0.000064498 -0.000018502 0.000016370 -0.000055910 0.000015211 0.000011114 -0.000005756 0.000006428 0.000006103 0.000022212 0.000016542 0.000003380 -0.000120700 -0.000009041 -0.000055594 0.000015894 -0.000015129 -0.000002327 0.000062874 -0.000010588 -0.000001535 -0.000044199 0.000016958 -0.000024963 0.000043198 0.000017177 0.000006080 0.000029756 -0.000012149 0.000011521 -0.000007117 -0.000001066 -0.000010370 -0.000001212 0.000017048 -0.000017386 -0.000146065 -0.000034945 -0.000288459 0.000058350 -0.000055935 -0.000079938 -0.000003314 0.000002633 0.000002474 -0.000002808 0.000004877 -0.000004682 0.000005359 0.000014377 0.000009384 -0.000014542 0.000009304 0.000027265 0.000000746 -0.000009409 0.000004887 -0.000002704 -0.000003629 -0.000004212 0.000013910 -0.000006528 0.000000440 0.000005583 -0.000008426 0.000004505 0.000000742 -0.000002477 -0.000019366 -0.000017127 -0.000017585 0.000008300 0.000016357 -0.000004098 -0.000014496 -0.000021873 0.000037176 0.000005753 -0.000083356 -0.000005311 0.000019015 -0.000003316 -0.000006715 0.000006752 316.2537999999998 AuxInfo=1/0/N:18,19,20,21,12,13,15,16,14,17,10,11,23,22,8,9,7,4,6,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,21.1,22.1/rA:37SO1O1N2NN2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;;;;;s1;s1;s10;s10;s4;s11;s11;s5;s12s14;s13s14;s15s17;s16s17;s4s6s7;s6s8s9;s12;s13;s15;s16;s18;s19;s20;s21;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000030189 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H14N6O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2537999999998 0 1 AuxInfo=1/0/N:18,19,20,21,12,13,15,16,14,17,10,11,23,22,8,9,7,4,6,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,21.1,22.1/rA:37SO1O1N2NN2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;;;;;s1;s1;s10;s10;s4;s11;s11;s5;s12s14;s13s14;s15s17;s16s17;s4s6s7;s6s8s9;s12;s13;s15;s16;s18;s19;s20;s21;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18675.inp" -scrdir="/scratch/" chk=000030189-Freq.chk nprocshared=8 mem=31GB #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 000030189 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 32 16 16 14 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 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 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| 0.000282 0.000058 0.110242 0.028427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.435879e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1824.8026563503 266 620 266 86 86 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 37 37 37 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 0 0 0 316.2537999999998 AuxInfo=1/0/N:18,19,20,21,12,13,15,16,14,17,10,11,23,22,8,9,7,4,6,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,21.1,22.1/rA:37SO1O1N2NN2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;;;;;s1;s1;s10;s10;s4;s11;s11;s5;s12s14;s13s14;s15s17;s16s17;s4s6s7;s6s8s9;s12;s13;s15;s16;s18;s19;s20;s21;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.834064 0.000000 6.798318 2.283619 0.000000 6.098798 9.820808 11.057229 0.000000 6.109108 1.294997 1.294904 9.887766 0.000000 8.365222 11.323873 12.810654 2.409818 11.583326 0.000000 6.972752 9.310487 10.805745 2.416039 9.583797 2.303213 0.000000 10.275072 13.498438 14.997884 4.208952 13.768228 2.317011 4.610348 0.000000 8.345804 12.251655 13.535798 2.598342 12.360594 2.400747 4.209959 2.376493 0.000000 1.841598 7.260604 7.764594 4.260277 6.835517 6.533524 5.246998 8.447176 6.565616 0.000000 1.832113 5.021380 5.021952 6.829134 4.279257 8.953193 7.260124 11.021066 9.252779 2.877361 0.000000 2.826849 7.692215 8.340543 3.780550 7.367394 5.801518 4.348880 7.825706 6.195723 1.414215 3.695591 0.000000 2.830952 7.661817 8.338985 3.731176 7.352434 6.111031 5.174986 7.845955 5.808106 1.416059 3.690104 2.448717 0.000000 4.697824 8.791633 9.858082 1.405827 8.735595 3.716949 2.936471 5.606173 3.866358 2.857479 5.460081 2.472958 2.471864 0.000000 2.867354 4.183057 4.807700 6.339794 3.777037 8.293457 6.480582 10.427320 8.825557 3.090271 1.417804 3.711838 3.668069 5.078365 0.000000 2.777913 4.804966 4.179507 8.248254 3.773874 10.366291 8.625671 12.441936 10.659227 4.210731 1.422413 4.998498 5.016569 6.873396 2.460016 0.000000 4.636212 2.376630 2.376061 8.720262 1.473180 10.557501 8.617133 12.728108 11.204477 5.418359 2.806077 6.013779 6.000514 7.495197 2.432156 2.428860 0.000000 4.143999 8.438855 9.364268 2.506250 8.294609 4.401429 3.086628 6.443309 4.947627 2.448406 4.922920 1.409701 2.827998 1.433138 4.662290 6.284687 7.023701 0.000000 4.143452 8.412433 9.363225 2.430816 8.281943 4.803540 4.173076 6.468799 4.452037 2.445575 4.917190 2.823390 1.407524 1.428913 4.627146 6.297512 7.012436 2.450415 0.000000 4.164028 2.777569 3.652671 7.410655 2.491248 9.189199 7.264880 11.358186 9.893219 4.486566 2.446226 5.006932 4.968442 6.244989 1.406035 2.833823 1.413637 5.858068 5.825645 0.000000 4.103186 3.653847 2.775923 9.101946 2.491575 11.101403 9.235260 13.237080 11.563305 5.323350 2.450983 6.026125 6.036163 7.779574 2.839193 1.404253 1.415124 7.220426 7.228038 2.468014 0.000000 7.022757 10.081933 11.488432 1.348231 10.277698 1.386221 1.387090 3.611787 2.837699 5.197898 7.571408 4.469765 4.855441 2.441091 6.927174 8.982651 9.213110 3.089694 3.626691 7.859825 9.725393 0.000000 8.900283 12.286078 13.712326 2.832161 12.498236 1.348382 3.571700 1.381421 1.367875 7.071003 9.653840 6.489500 6.470299 4.229902 9.091608 11.074428 11.419134 5.123006 5.099316 10.063349 11.890251 2.383307 0.000000 2.947990 7.695624 8.187877 4.675156 7.295789 6.489876 4.888170 8.549045 7.061062 2.176055 3.729592 1.095263 3.439787 3.464122 3.899539 4.860732 5.963497 2.175603 3.918480 5.106256 5.875667 5.194251 7.257944 0.000000 2.955403 7.629036 8.174635 4.604410 7.257618 6.974594 6.148039 8.583004 6.453307 2.178103 3.713441 3.439790 1.095083 3.462596 3.814976 4.887930 5.929236 3.923059 2.175212 5.027427 5.885927 5.774058 7.228517 4.342194 0.000000 3.027014 4.842680 5.778366 5.294958 4.659413 7.217440 5.443081 9.348290 7.787496 2.564654 2.180496 3.060676 2.977320 4.084434 1.093946 3.450819 3.426870 3.781822 3.714605 2.170810 3.933119 5.858702 8.019395 3.469650 3.327486 0.000000 2.875357 5.775984 4.838358 8.792965 4.656311 10.979497 9.326048 12.997682 11.130636 4.588730 2.186509 5.403187 5.440868 7.393002 3.451797 1.095239 3.424167 6.762278 6.790275 3.929049 2.167483 9.602318 11.622670 5.188867 5.255216 4.355012 0.000000 4.993912 9.000269 9.976801 2.769044 8.906838 4.103927 2.714509 6.173440 5.015165 3.436069 5.722892 2.168682 3.922591 2.192787 5.430144 7.032224 7.692290 1.095639 3.447217 6.536549 7.921869 2.922408 4.954111 2.495951 5.017481 4.577061 7.501435 0.000000 5.008101 8.930771 9.960554 2.624668 8.867543 4.811752 4.589448 6.201412 4.098579 3.441335 5.714312 3.918111 2.177749 2.173063 5.363310 7.055203 7.660144 3.438393 1.094791 6.465623 7.929776 3.836793 4.890926 5.013154 2.513766 4.459395 7.556019 4.347926 0.000000 5.052075 2.432516 3.975763 7.391669 2.689898 8.968659 7.012468 11.138847 9.835500 5.061213 3.447335 5.450107 5.393777 6.365890 2.185848 3.926731 2.169400 6.082026 6.032822 1.093267 3.448328 7.699236 9.897800 5.621062 5.510954 2.524304 5.021966 6.696051 6.589201 0.000000 4.962690 3.978125 2.432799 10.181635 2.692016 12.188248 10.307684 14.325033 12.635303 6.326036 3.452434 7.030658 7.051330 8.849010 3.931896 2.185246 2.171937 8.261911 8.278679 3.448784 1.093031 10.810714 12.976147 6.812386 6.842830 5.025839 2.520644 8.943339 8.968289 4.334484 0.000000 7.914069 9.791623 11.392132 3.297759 10.158759 2.408155 1.017048 4.538790 4.662347 6.223612 8.111285 5.276053 6.178737 3.947732 7.262232 9.447630 9.284638 4.043735 5.169157 7.933907 9.979284 2.060918 3.755729 5.718456 7.139676 6.245869 10.180233 3.533507 5.523007 7.586422 11.039662 0.000000 6.192620 8.352641 9.810344 2.686999 8.597245 3.253212 1.016617 5.569411 4.903398 4.551284 6.345332 3.657662 4.626766 2.695326 5.530073 7.687673 7.629351 2.585198 3.837974 6.289897 8.257020 2.105571 4.450712 4.154734 5.607248 4.517497 8.418936 2.350018 4.416849 6.058148 9.323869 1.766828 0.000000 10.752583 13.614589 15.195043 4.700959 13.949960 2.454317 4.574988 1.016747 3.275663 8.919573 11.397650 8.193244 8.412276 6.077433 10.728667 12.813505 12.969806 6.786989 7.051329 11.587136 13.545991 3.839961 2.052372 8.845156 9.202615 9.646087 13.413354 6.397038 6.862706 11.301978 14.634506 4.280597 5.580431 0.000000 10.873231 14.317023 15.781643 4.883928 14.561047 3.262121 5.565295 1.015599 2.630025 9.065308 11.705187 8.522642 8.383813 6.264194 11.166380 13.123722 13.493901 7.171622 7.006560 12.134112 13.961431 4.477627 2.112199 9.276857 9.051886 10.094419 13.640142 6.959030 6.639285 11.944176 15.046047 5.543578 6.499766 1.762454 0.000000 7.295307 11.338597 12.551585 1.718786 11.395036 2.522598 3.761350 3.277595 1.058938 5.518041 8.208086 5.212904 4.751712 2.865236 7.816486 9.610757 10.208712 4.023055 3.403114 8.918795 10.531247 2.391692 2.016850 6.123195 5.419918 6.794700 10.075749 4.238982 3.120342 8.914699 11.598864 4.413309 4.281988 4.065386 3.662520 0.000000 8.993163 13.089433 14.333763 3.527544 13.174215 3.326661 5.226259 2.630856 1.017790 7.266781 9.983517 6.995158 6.425693 4.700793 9.618327 11.372792 12.000126 5.811705 5.110982 10.709975 12.314135 3.855462 2.104810 7.875287 6.965965 8.601281 11.797351 5.921394 4.630428 10.678994 13.374898 5.650969 5.915859 3.635583 2.476775 1.842502 0.000000 C14H14N6O2S 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 0 0 0 316.2537999999998 AuxInfo=1/0/N:18,19,20,21,12,13,15,16,14,17,10,11,23,22,8,9,7,4,6,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2,21.1,22.1/rA:37SO1O1N2NN2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s3;;;;;s1;s1;s10;s10;s4;s11;s11;s5;s12s14;s13s14;s15s17;s16s17;s4s6s7;s6s8s9;s12;s13;s15;s16;s18;s19;s20;s21;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5435891 0.0758358 0.0693829 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= 74444 LenC2= 11088 LenP2D= 34468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.90D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 241 241 241 241 241 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1416.95503617438 -1416.62886374954 0.326172424842 -1405.13207761310 11.496786136440 -1405.13209373909 -0.000016125991 -1384.50532205594 20.626771683150 -1301.06747533460 83.437846721341 -1382.98960504719 -81.922129712586 -1392.69519915529 -9.705594108101 -1415.05486977609 -22.359670620805 -1412.08310932245 2.971760453647 -1417.16108868637 -5.077979363925 -1417.26405272856 -0.102964042189 -1417.43897937335 -0.174926644784 -1417.38545458879 0.053524784556 -1417.40960232221 -0.024147733416 -1417.48505966755 -0.075457345344 -1417.48699791714 -0.001938249595 -1417.48713183477 -0.000133917623 -1417.48716171486 -0.000029880093 -1417.48716768235 -0.000005967487 -1417.48717101587 -0.000003333527 -1417.48717219487 -0.000001178997 -1417.48717350908 -0.000001314205 -1417.48717414681 -0.000000637730 -1417.48717434072 -0.000000193918 -1417.48717435008 -0.000000009354 -1417.48717435103 -0.000000000948 -1417.48717435130 -0.000000000275 -1417.48717435129 0.000000000006 -1417.48717435 29 1.411684403753e+03 -6.973877659248e+03 2.319903424793e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640285316. IVT= 235052 IEndB= 235052 NGot= 4160749568 MDV= 3529981201 LenX= 3529981201 LenY= 3529910004 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= 35511 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 4160748928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061474. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 1.21D+03 1.98D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 7.14D+02 9.46D+00. 111 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.95D+00 1.21D-01. 111 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 3.29D-03 4.76D-03. 99 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 6.64D-07 7.00D-05. 25 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 6.45D-11 1.20D-06. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.09D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.58D-15 Solved reduced A of dimension 571 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 451.068 -0.404 221.532 9.511 7.634 140.095 762.248 -3.373 534.081 23.783 13.387 279.115 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2545.200S Mon May 1 21:46:47 2017 -88.10853 -18.78624 -18.78620 -14.19766 -14.03212 -14.01631 -14.01450 -13.98335 -13.97950 -10.02822 -10.01000 -9.96583 -9.96273 -9.95351 -9.94249 -9.93407 -9.93386 -9.93122 -9.92852 -9.92278 -9.92144 -9.91413 -9.91133 -7.70978 -5.73298 -5.72753 -5.71945 -1.09428 -0.93861 -0.92612 -0.88442 -0.81847 -0.81613 -0.81317 -0.79089 -0.78125 -0.75083 -0.70756 -0.70304 -0.68820 -0.66290 -0.62080 -0.60234 -0.57634 -0.56535 -0.55149 -0.54429 -0.53014 -0.52187 -0.50142 -0.48917 -0.48877 -0.47811 -0.45538 -0.45308 -0.44311 -0.43794 -0.42745 -0.42012 -0.41636 -0.41477 -0.40698 -0.40052 -0.39251 -0.38805 -0.38473 -0.35443 -0.35326 -0.34144 -0.32948 -0.32788 -0.31829 -0.30543 -0.27760 -0.26865 -0.25782 -0.24937 -0.24466 -0.24011 -0.23925 -0.22658 -0.22530 -0.22070 -0.21015 -0.20708 -0.18578 -0.12582 -0.06416 -0.06182 -0.04878 -0.03833 -0.02637 0.00544 0.02511 0.03548 0.05089 0.06852 0.07098 0.07837 0.08310 0.08968 0.09591 0.09982 0.11179 0.11953 0.12978 0.13697 0.14033 0.14723 0.15027 0.15549 0.15925 0.16416 0.16703 0.17716 0.18939 0.19039 0.20713 0.21170 0.21578 0.22277 0.23205 0.24959 0.25205 0.26300 0.26628 0.28045 0.28421 0.28520 0.29426 0.30029 0.30514 0.31119 0.31662 0.32054 0.32369 0.32789 0.33000 0.33842 0.34543 0.34849 0.35345 0.35912 0.36274 0.36522 0.37406 0.38137 0.38437 0.38792 0.39162 0.39601 0.39853 0.40417 0.41102 0.41505 0.42415 0.42743 0.42952 0.43911 0.44428 0.44728 0.45482 0.46063 0.47292 0.48212 0.49218 0.49947 0.50097 0.50808 0.52279 0.53071 0.53973 0.54536 0.54941 0.56042 0.57174 0.58157 0.58440 0.60553 0.60993 0.62470 0.64312 0.64475 0.64810 0.65863 0.66315 0.67776 0.68635 0.68814 0.70329 0.71573 0.72226 0.73672 0.74288 0.75807 0.76336 0.78097 0.80120 0.81558 0.83858 0.84836 0.86226 0.86709 0.88985 0.89763 0.90404 0.90883 0.91331 0.93455 0.94265 0.94915 0.96357 0.97275 1.00424 1.00995 1.03087 1.03508 1.05328 1.05763 1.09770 1.11687 1.14983 1.16811 1.17883 1.18693 1.21267 1.25464 1.29598 1.31429 1.33982 1.35902 1.38244 1.40508 1.44170 1.45368 1.46842 1.50392 1.55322 1.74847 5.13509 5.14853 5.25084 7.51204 22.24776 22.30705 22.38161 22.44135 22.52116 22.54040 22.55038 22.56291 22.60812 22.62404 22.68342 22.68489 22.75451 22.76710 31.35567 31.41871 31.46384 31.48061 31.54157 31.58007 41.46142 41.56494 191.77957 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 35 36 37 S O O N N N N N N 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 0.259608 -0.222440 -0.221931 -0.320116 0.020641 -0.197753 -0.633336 -0.622993 -0.633507 -0.280175 -0.227192 -0.206382 -0.197531 0.298910 -0.102051 -0.201030 0.377744 -0.390601 -0.386183 -0.372930 -0.345439 0.186422 0.247883 0.255454 0.256267 0.265312 0.250114 0.271640 0.249914 0.284744 0.287025 0.333372 0.338601 0.342481 0.311830 0.427946 0.295684 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 S O O N N N N N N C C C C C C C C C C C C C C 0.259608 -0.222440 -0.221931 -0.320116 0.020641 -0.197753 0.038637 0.031318 0.090123 -0.280175 -0.227192 0.049072 0.058735 0.298910 0.163262 0.049083 0.377744 -0.118961 -0.136269 -0.088186 -0.058415 0.186422 0.247883 0.00000 -4.35196662e+00 -7.54077475e-01 -7.07363414e-02 4.51067892e+02 -4.04496740e-01 2.21532441e+02 9.51073169e+00 7.63421710e+00 1.40095413e+02 -8.1344 -1.9969 0.0015 0.0019 0.0019 3.3105 14.1098 17.9842 25.7826 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0104 17.9656 25.5444 48.5277 54.6665 70.4664 75.1456 86.0227 116.9551 133.1283 163.2579 193.8776 201.4785 249.4075 265.3627 278.2546 279.7566 298.9583 320.4022 368.3232 390.7081 409.8152 411.4283 428.4417 441.8465 458.7382 470.3711 474.9404 497.2580 506.9677 515.3636 534.6411 541.5253 549.5252 608.3895 623.0749 625.5557 663.1355 683.7449 686.7139 702.6272 711.2974 724.1586 727.5108 787.5425 796.6838 837.0032 839.1941 851.0134 852.6281 878.0656 949.2075 958.8540 971.4555 982.8601 989.8605 992.7037 997.4859 997.8236 1032.9101 1058.5195 1080.8001 1084.1677 1095.6524 1102.9857 1110.3472 1169.3246 1178.5396 1179.4860 1224.2774 1271.3375 1285.8644 1289.0500 1335.9670 1348.5924 1389.3358 1402.0148 1417.5673 1419.6532 1451.6675 1458.3614 1474.7590 1520.4288 1537.7827 1546.8095 1581.4461 1587.9777 1591.5565 1599.1855 1608.5991 1648.7518 2921.1603 3134.3353 3141.1380 3145.8270 3155.7562 3157.2995 3164.2801 3181.5784 3184.5392 3545.8849 3560.3208 3603.7703 3701.1474 3715.0779 5.2446 7.5923 5.2666 4.8499 5.6396 5.7161 5.6425 8.1215 5.5542 6.9241 6.8910 6.2123 6.3866 5.8980 6.5798 1.2369 5.0949 7.3677 4.0812 4.3801 4.7631 2.7915 2.8510 3.2578 6.9598 1.2388 3.2794 1.2239 4.3435 4.3294 4.4227 1.2009 1.2545 2.6843 6.1781 7.1274 6.9349 5.1621 7.9713 8.8167 5.4090 7.6273 4.6191 4.5131 9.3250 4.1409 1.2435 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