Gaussian 09 GINC-KIMIK2133 CBGUSER 000084728 EM64L-G09RevD.01 14-Jun-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 238.17669999999987 0 1 AuxInfo=1/0/N:19,18,16,17,11,12,13,14,9,10,15,8,5,7,6,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s3;;s3s5;s4s5;s4;s5;s6;s9;s10s11;s8;s8;s2s7;s13;s14;s16s17;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14979.inp" -scrdir="/scratch/" chk=000084728.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 000084728 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 16 16 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 15.9949146 15.9949146 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 0 0 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 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 1 1 2 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 19 19 19 3 19 15 4 6 7 8 6 7 9 10 15 13 14 11 20 12 21 12 22 23 16 24 17 25 26 18 27 18 28 29 30 31 32 1.3906 1.4309 1.2434 1.3692 1.3768 1.3759 1.4474 1.3965 1.423 1.4089 1.3995 1.4376 1.3925 1.3925 1.3997 1.0859 1.3978 1.0849 1.3935 1.0868 1.087 1.3949 1.0872 1.3948 1.0873 1.1027 1.3948 1.0861 1.3948 1.086 1.0861 1.0915 1.0948 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 4 3 3 7 6 6 7 3 3 5 4 4 5 4 4 13 5 5 11 6 6 12 9 9 12 10 10 11 8 8 16 8 8 17 2 2 7 13 13 18 14 14 18 16 16 17 1 1 1 30 30 31 1 3 3 3 4 4 4 5 5 5 6 6 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 19 19 19 19 4 6 6 7 8 8 7 9 9 5 10 10 5 15 15 13 14 14 11 20 20 12 21 21 12 22 22 11 23 23 16 24 24 17 25 25 7 26 26 18 27 27 18 28 28 17 29 29 30 31 32 31 32 32 109.6075 125.2415 124.5871 110.1714 107.9237 122.2825 129.7938 107.0597 118.7737 134.1666 107.1196 130.2189 122.6615 107.7256 124.9029 127.3715 119.831 119.8368 120.3322 119.1989 121.4275 119.3736 117.5465 121.6327 120.8208 120.7785 119.5282 119.6933 121.041 119.4044 119.5546 119.8281 121.1043 119.0657 119.8361 121.0233 119.1406 123.742 119.2077 117.0502 120.004 119.998 119.9979 120.0007 120.0013 119.998 119.999 119.9987 120.0024 111.7927 110.8868 107.6981 110.1455 108.0795 108.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 19 19 3 3 3 1 1 6 6 1 1 4 4 3 3 8 8 3 3 7 7 7 7 9 9 6 6 9 9 6 6 7 7 3 3 5 5 4 4 5 5 4 4 14 14 4 4 13 13 5 5 20 20 6 6 21 21 9 9 22 22 8 8 24 24 8 8 25 25 13 13 27 27 14 14 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 19 19 19 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 6 30 31 32 7 8 7 8 5 10 5 10 5 15 5 15 13 14 13 14 3 10 3 10 4 15 4 15 11 20 11 20 12 21 12 21 2 26 2 26 16 24 16 24 17 25 17 25 12 22 12 22 11 23 11 23 10 23 10 23 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 29 89.9784 -89.9926 -63.2337 60.1042 178.1846 -179.9793 0.0384 -0.0048 -179.9871 179.9737 -0.0221 -0.0011 -179.9969 0.0086 179.9888 179.9891 -0.0307 -90.018 89.9664 90.0039 -90.0116 0.0063 -179.9975 -179.9834 0.0128 -0.0093 -179.9888 179.9782 -0.0013 -0.0317 179.992 179.982 0.0057 -179.9915 -0.0651 0.0133 179.9397 179.9971 -0.0008 -0.0267 179.9754 179.9766 -0.5312 -0.0078 179.4844 -179.9818 0.0093 0.0026 179.9936 0.0251 -179.9772 -179.9981 -0.0004 -0.0204 179.9813 -179.9474 0.0543 0.0014 179.9998 -179.9962 0.0021 0.0091 179.8921 -179.4934 0.3896 0.0013 -179.9965 -179.9899 0.0122 -0.0052 179.973 -179.8882 0.09 0.0 -179.9782 179.9979 0.0196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8949 LenP2D= 29699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.31D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00477 0.00840 0.01299 0.01488 0.01667 0.01907 0.01960 0.01978 0.02026 0.02046 0.02051 0.02102 0.02118 0.02123 0.02129 0.02140 0.02152 0.02157 0.02158 0.02158 0.02159 0.02163 0.02177 0.02191 0.02468 0.03424 0.07330 0.10315 0.10882 0.13902 0.15923 0.15992 0.15996 0.16000 0.16000 0.16000 0.16001 0.16014 0.16029 0.16051 0.16203 0.16733 0.21976 0.22002 0.22004 0.22112 0.22513 0.23249 0.23713 0.24529 0.24853 0.24964 0.25092 0.25957 0.26750 0.30232 0.33364 0.34228 0.34372 0.34482 0.35034 0.35164 0.35175 0.35183 0.35255 0.35265 0.35272 0.35294 0.35426 0.35693 0.38635 0.39305 0.40090 0.40600 0.41469 0.42291 0.42874 0.43949 0.45031 0.45807 0.46171 0.46471 0.46564 0.46833 0.46861 0.47673 0.48290 0.49750 0.53358 0.84764 RFO step: Lambda=-2.70303663D-07. 1 2 0.00140285 0.00000093 0.00000307 0.00000303 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 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 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 2.69564 2.82948 2.40147 2.64718 2.65719 2.69063 2.78363 2.70910 2.75741 2.68010 2.66110 2.75345 2.69168 2.69214 2.66474 2.06543 2.66614 2.06738 2.69532 2.07023 2.07039 2.66576 2.06912 2.66466 2.06701 2.10948 2.67253 2.06993 2.67403 2.07015 2.07016 2.08580 2.08625 2.07966 1.92393 2.18530 2.14227 1.95214 1.86187 2.13948 2.28181 1.87713 2.07509 2.33075 1.85326 2.27531 2.15451 1.88014 2.19693 2.20178 2.09661 2.11302 2.07352 2.06553 2.08803 2.12962 2.03377 2.12156 2.12768 2.12076 2.08552 2.07690 2.11664 2.08313 2.08337 2.10386 2.08594 2.09288 2.10085 2.08544 2.09682 2.16803 2.09560 2.01921 2.09870 2.08785 2.09661 2.10177 2.08678 2.09461 2.08760 2.09763 2.09795 1.92326 1.92482 1.81243 1.93587 1.93057 1.93343 1.47988 -1.56484 -1.12544 1.01758 3.08971 -3.07503 0.06081 -0.02120 3.11464 3.07075 -0.08616 0.01440 3.14068 0.01912 -3.02722 -3.11608 0.12077 -2.43611 0.71471 0.69821 -2.43416 -0.00186 -3.12947 3.12061 -0.00700 -0.01078 3.03522 -3.12927 -0.08327 0.01180 -3.13128 3.12823 -0.01484 -3.12641 -0.00453 -0.00245 3.11944 -3.10799 0.06203 0.14605 -2.96712 -3.11995 0.05613 0.01263 -3.09448 3.12183 -0.00615 -0.01065 -3.13863 -0.00767 3.13754 3.13544 -0.00253 0.00688 3.13885 -3.11493 0.01704 -0.00194 -3.13390 3.13605 0.00409 -0.00583 -3.13948 3.10114 -0.03251 0.00189 -3.13211 3.12978 -0.00422 -0.00312 -3.14140 3.13049 -0.00779 0.00509 -3.13982 3.13905 -0.00585 -0.00005 0.00011 -0.00007 0.00014 -0.00004 0.00002 0.00000 -0.00006 -0.00001 0.00002 0.00005 0.00003 0.00002 0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00006 0.00010 -0.00008 -0.00002 -0.00005 0.00009 -0.00004 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00006 -0.00009 0.00003 0.00002 -0.00005 0.00001 0.00004 -0.00004 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00003 -0.00006 0.00002 0.00002 -0.00004 -0.00001 -0.00004 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00004 0.00001 -0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00005 -0.00003 0.00004 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00022 -0.00009 -0.00003 -0.00010 -0.00008 -0.00012 -0.00015 -0.00016 0.00000 -0.00001 -0.00006 -0.00007 -0.00006 -0.00003 -0.00002 -0.00005 -0.00003 -0.00009 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00008 -0.00006 -0.00003 -0.00006 -0.00003 -0.00003 -0.00008 -0.00007 -0.00003 -0.00002 0.00010 -0.00007 -0.00006 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00004 0.00004 0.00001 -0.00005 0.00000 0.00005 -0.00001 0.00007 -0.00010 0.00003 0.00001 0.00006 -0.00008 0.00004 0.00001 -0.00006 -0.00003 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00007 -0.00007 -0.00001 0.00005 -0.00004 0.00000 -0.00012 0.00014 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00001 -0.00005 -0.00014 0.00018 0.00009 -0.00004 -0.00003 0.00021 -0.00018 0.00018 0.00016 0.00016 -0.00048 -0.00024 -0.00013 0.00011 0.00036 0.00044 0.00002 0.00009 0.00018 -0.00027 -0.00009 -0.00054 0.00067 0.00068 0.00097 0.00098 0.00009 0.00002 0.00003 -0.00004 -0.00017 0.00029 -0.00009 0.00037 -0.00001 0.00001 -0.00010 -0.00007 -0.00001 0.00000 0.00008 0.00008 0.00060 -0.00035 0.00007 -0.00089 -0.00002 0.00012 -0.00003 0.00011 -0.00002 -0.00005 -0.00001 -0.00005 0.00003 0.00004 0.00000 0.00001 -0.00006 -0.00006 -0.00007 -0.00007 0.00001 0.00002 0.00000 0.00000 0.00004 0.00010 -0.00009 -0.00003 0.00003 0.00003 0.00007 0.00007 -0.00002 0.00003 -0.00008 -0.00003 -0.00001 -0.00007 -0.00001 -0.00007 -0.00010 0.00011 0.00001 0.00025 0.00005 0.00006 0.00005 -0.00001 0.00013 0.00005 0.00011 0.00011 0.00006 0.00009 0.00008 -0.00001 0.00001 0.00003 0.00008 0.00001 0.00002 0.00010 0.00001 0.00010 0.00002 0.00001 0.00007 0.00002 0.00007 0.00002 0.00002 0.00002 0.00005 0.00001 0.00006 0.00003 -0.00017 -0.00003 -0.00007 0.00014 -0.00007 -0.00004 0.00001 0.00004 0.00008 -0.00007 -0.00001 0.00007 0.00009 -0.00017 0.00010 0.00002 -0.00013 0.00000 0.00015 -0.00015 0.00003 0.00005 -0.00007 0.00000 -0.00010 0.00010 -0.00003 -0.00008 0.00011 0.00007 0.00009 -0.00017 0.00008 0.00004 -0.00013 -0.00003 -0.00003 0.00007 0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00005 0.00003 0.00002 0.00007 0.00011 -0.00010 0.00012 -0.00011 -0.00010 -0.00158 0.00077 0.00049 0.00077 0.00065 0.00219 0.00208 0.00005 -0.00006 -0.00196 -0.00191 0.00010 0.00016 -0.00019 -0.00005 -0.00006 0.00008 0.00056 0.00036 0.00041 0.00021 -0.00022 -0.00027 -0.00018 -0.00023 0.00025 0.00013 0.00021 0.00009 0.00024 0.00000 0.00028 0.00004 -0.00004 0.00026 0.00002 0.00032 0.00044 -0.00003 0.00059 0.00012 0.00003 0.00006 0.00022 0.00025 0.00004 0.00013 -0.00016 -0.00007 -0.00006 -0.00016 0.00020 0.00010 0.00017 0.00021 -0.00013 -0.00010 -0.00016 -0.00019 -0.00006 -0.00009 -0.00012 -0.00011 -0.00015 -0.00014 -0.00001 0.00004 -0.00010 -0.00005 -0.00005 -0.00001 -0.00006 -0.00002 0.00012 0.00008 0.00007 0.00003 -0.00007 0.00033 -0.00008 0.00022 -0.00005 -0.00002 -0.00006 -0.00016 -0.00003 0.00004 0.00010 0.00005 -0.00001 0.00003 0.00005 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00006 -0.00002 0.00006 -0.00003 -0.00006 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00007 -0.00002 -0.00002 0.00005 0.00015 -0.00021 -0.00008 -0.00007 0.00014 -0.00007 -0.00003 0.00004 -0.00001 0.00012 -0.00005 -0.00006 0.00007 0.00014 -0.00018 0.00017 -0.00007 -0.00010 0.00001 0.00021 -0.00023 0.00007 0.00006 -0.00012 -0.00003 -0.00010 0.00013 -0.00003 -0.00010 0.00013 0.00006 0.00017 -0.00024 0.00007 0.00009 -0.00016 -0.00003 -0.00015 0.00021 0.00000 0.00005 -0.00006 -0.00001 0.00007 -0.00006 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00008 0.00021 -0.00015 -0.00013 -0.00137 0.00060 0.00067 0.00093 0.00080 0.00172 0.00184 -0.00007 0.00005 -0.00159 -0.00146 0.00012 0.00025 -0.00001 -0.00032 -0.00015 -0.00046 0.00123 0.00104 0.00138 0.00119 -0.00012 -0.00024 -0.00016 -0.00028 0.00008 0.00042 0.00012 0.00046 0.00023 0.00001 0.00019 -0.00004 -0.00005 0.00025 0.00010 0.00040 0.00104 -0.00038 0.00066 -0.00077 0.00001 0.00018 0.00020 0.00036 0.00002 0.00007 -0.00016 -0.00012 -0.00003 -0.00012 0.00020 0.00011 0.00012 0.00014 -0.00020 -0.00017 -0.00015 -0.00017 -0.00006 -0.00009 -0.00008 -0.00001 -0.00024 -0.00017 0.00002 0.00006 -0.00003 0.00002 -0.00007 0.00002 -0.00014 -0.00004 0.00011 0.00001 0.00006 -0.00004 2.69557 2.82981 2.40139 2.64741 2.65714 2.69061 2.78357 2.70894 2.75738 2.68015 2.66120 2.75350 2.69167 2.69217 2.66479 2.06540 2.66610 2.06738 2.69531 2.07021 2.07039 2.66582 2.06910 2.66473 2.06699 2.10942 2.67254 2.06991 2.67404 2.07013 2.07015 2.08573 2.08623 2.07963 1.92397 2.18545 2.14206 1.95206 1.86179 2.13963 2.28175 1.87711 2.07513 2.33074 1.85337 2.27526 2.15445 1.88020 2.19706 2.20161 2.09678 2.11295 2.07342 2.06554 2.08825 2.12940 2.03384 2.12162 2.12755 2.12073 2.08542 2.07703 2.11661 2.08303 2.08350 2.10392 2.08610 2.09264 2.10092 2.08553 2.09665 2.16800 2.09545 2.01942 2.09871 2.08790 2.09655 2.10176 2.08685 2.09455 2.08757 2.09765 2.09797 1.92328 1.92479 1.81251 1.93609 1.93041 1.93330 1.47851 -1.56425 -1.12477 1.01851 3.09052 -3.07331 0.06265 -0.02128 3.11469 3.06915 -0.08762 0.01453 3.14094 0.01911 -3.02754 -3.11622 0.12031 -2.43489 0.71575 0.69959 -2.43296 -0.00198 -3.12971 3.12045 -0.00728 -0.01070 3.03564 -3.12915 -0.08282 0.01203 -3.13127 3.12842 -0.01488 -3.12647 -0.00428 -0.00235 3.11984 -3.10694 0.06165 0.14670 -2.96789 -3.11994 0.05631 0.01282 -3.09412 3.12186 -0.00607 -0.01081 -3.13875 -0.00771 3.13742 3.13564 -0.00242 0.00700 3.13899 -3.11512 0.01687 -0.00209 -3.13408 3.13599 0.00400 -0.00591 -3.13950 3.10090 -0.03269 0.00190 -3.13205 3.12975 -0.00420 -0.00320 -3.14138 3.13035 -0.00783 0.00520 -3.13981 3.13911 -0.00589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000029 0.006963 0.001403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.485804e-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 1 1 2 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 19 19 19 3 19 15 4 6 7 8 6 7 9 10 15 13 14 11 20 12 21 12 22 23 16 24 17 25 26 18 27 18 28 29 30 31 32 1.4265 1.4973 1.2708 1.4008 1.4061 1.4238 1.473 1.4336 1.4592 1.4182 1.4082 1.4571 1.4244 1.4246 1.4101 1.093 1.4109 1.094 1.4263 1.0955 1.0956 1.4107 1.0949 1.4101 1.0938 1.1163 1.4142 1.0954 1.415 1.0955 1.0955 1.1038 1.104 1.1005 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 1 1 4 3 3 7 6 6 7 3 3 5 4 4 5 4 4 13 5 5 11 6 6 12 9 9 12 10 10 11 8 8 16 8 8 17 2 2 7 13 13 18 14 14 18 16 16 17 1 1 1 30 30 31 1 3 3 3 4 4 4 5 5 5 6 6 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 19 19 19 19 4 6 6 7 8 8 7 9 9 5 10 10 5 15 15 13 14 14 11 20 20 12 21 21 12 22 22 11 23 23 16 24 24 17 25 25 7 26 26 18 27 27 18 28 28 17 29 29 30 31 32 31 32 32 110.2329 125.2085 122.743 111.8495 106.6772 122.5834 130.7384 107.5519 118.894 133.542 106.1838 130.3659 123.4444 107.7238 125.8746 126.1529 120.1266 121.0672 118.8041 118.346 119.6355 122.0185 116.5265 121.5565 121.907 121.5107 119.4914 118.9976 121.2747 119.3545 119.3684 120.5422 119.5153 119.913 120.37 119.4867 120.1387 124.219 120.0688 115.6923 120.2469 119.6247 120.1268 120.4224 119.5638 120.0124 119.6105 120.1854 120.2038 110.1945 110.2843 103.8447 110.9175 110.6135 110.7775 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 19 19 3 3 3 1 1 6 6 1 1 4 4 3 3 8 8 3 3 7 7 7 7 9 9 6 6 9 9 6 6 7 7 3 3 5 5 4 4 5 5 4 4 14 14 4 4 13 13 5 5 20 20 6 6 21 21 9 9 22 22 8 8 24 24 8 8 25 25 13 13 27 27 14 14 28 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 19 19 19 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 6 30 31 32 7 8 7 8 5 10 5 10 5 15 5 15 13 14 13 14 3 10 3 10 4 15 4 15 11 20 11 20 12 21 12 21 2 26 2 26 16 24 16 24 17 25 17 25 12 22 12 22 11 23 11 23 10 23 10 23 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 84.7906 -89.6588 -64.4831 58.303 177.0275 -176.1863 3.4841 -1.2148 178.4556 175.9408 -4.9365 0.8252 179.9479 1.0954 -173.4467 -178.5381 6.9198 -139.5789 40.9499 40.0044 -139.4668 -0.1064 -179.3053 178.7978 -0.4011 -0.6175 173.9053 -179.2939 -4.7712 0.676 -179.409 179.2346 -0.8504 -179.1303 -0.2596 -0.1401 178.7306 -178.0746 3.5539 8.3679 -170.0037 -178.7597 3.2161 0.7234 -177.3007 178.868 -0.3522 -0.6101 -179.8303 -0.4397 179.7677 179.6475 -0.1451 0.3943 179.8427 -178.4721 0.9763 -0.1111 -179.5593 179.6825 0.2342 -0.334 -179.8791 177.6824 -1.8628 0.1082 -179.4567 179.3232 -0.2417 -0.1789 -179.9891 179.3639 -0.4463 0.2916 -179.8982 179.8545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:19,18,16,17,11,12,13,14,9,10,15,8,5,7,6,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s3;;s3s5;s4s5;s4;s5;s6;s9;s10s11;s8;s8;s2s7;s13;s14;s16s17;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.931295 0.000000 1.390571 4.577837 0.000000 2.450610 3.629823 1.369160 0.000000 3.576280 2.993499 2.231078 2.260522 0.000000 2.450040 4.319069 1.376760 2.251684 1.396527 0.000000 3.565245 2.366085 2.219700 1.375865 1.422961 2.267393 0.000000 2.945933 4.368161 2.467097 1.447434 3.683980 3.630273 2.556807 0.000000 4.826863 3.158413 3.557590 3.655148 1.408914 2.414442 2.608366 5.055159 0.000000 3.070720 5.437941 2.518365 3.621706 2.453210 1.399461 3.611790 4.942904 2.830533 0.000000 5.162455 4.544764 4.121576 4.612681 2.422440 2.763958 3.812476 6.058531 1.399678 2.429918 0.000000 4.450011 5.503103 3.722951 4.597226 2.800285 2.391989 4.193911 6.010305 2.428409 1.397787 1.393514 0.000000 3.591598 4.984767 3.323400 2.457541 4.534732 4.472439 3.420798 1.392533 5.859401 5.726392 6.858093 6.800145 0.000000 3.591426 4.985219 3.323101 2.457612 4.534712 4.472167 3.420931 1.392532 5.859538 5.726019 6.857932 6.799766 2.415963 0.000000 4.895506 1.243396 3.608611 2.494609 2.564120 3.668310 1.437570 3.125536 3.279845 4.957091 4.655595 5.334293 3.795606 3.796175 0.000000 4.622830 6.036522 4.582615 3.735760 5.883577 5.806364 4.698514 2.411926 7.209938 7.042181 8.234098 8.159889 1.394936 2.789631 4.870693 0.000000 4.622724 6.036791 4.582384 3.735774 5.883493 5.806114 4.698541 2.411935 7.209967 7.041842 8.233889 8.159518 2.789749 1.394835 4.871046 2.415875 0.000000 5.060213 6.498962 5.096762 4.232505 6.453060 6.369287 5.221397 2.785071 7.797961 7.615124 8.842034 8.760781 2.416041 2.415917 5.327617 1.394811 1.394816 0.000000 1.430860 6.542339 2.305741 3.185247 4.266196 3.183642 4.255796 3.505465 5.448377 3.634641 5.718478 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13247 0.85916 0.95998 0.93121 1.33471 0.93743 1.11653 0.41516 0.18694 0.29887 1.13250 0.85920 0.97334 0.86000 1.23579 1.18778 0.95653 0.34393 0.31530 0.35862 1.15920 0.83086 0.83735 0.69405 0.99797 0.87815 1.18999 0.11945 0.07858 0.39835 1.17424 0.81368 0.75867 0.34608 0.94445 0.85700 0.82248 -0.12826 0.04352 0.23444 1.17421 0.81376 0.75137 0.40269 0.94034 0.90775 0.81856 -0.10970 -0.10201 0.20832 1.17421 0.81378 0.76126 0.26071 0.83922 0.95504 0.85196 -0.03920 -0.04329 0.19834 1.17417 0.81379 0.74528 0.42677 0.90571 0.92249 0.85927 -0.13755 -0.04348 0.23985 1.17423 0.81379 0.75257 0.39644 0.91174 0.80783 0.93777 -0.12651 0.22338 -0.19666 1.17435 0.81398 0.75226 0.56533 0.90942 0.96518 0.74958 0.04673 0.21076 0.22326 1.17429 0.81409 0.74607 0.52514 0.91248 0.94258 0.79531 0.02997 0.18990 0.25079 1.17436 0.81410 0.75324 0.51849 0.94185 0.91850 0.76998 0.13541 -0.02534 0.24849 1.17437 0.81412 0.75490 0.52047 0.93032 0.92970 0.76618 0.07028 0.01088 0.24396 1.17435 0.81393 0.75375 0.53592 0.93355 0.76573 0.93532 0.06197 0.24809 0.18819 1.17436 0.81393 0.75506 0.54101 0.93343 0.75805 0.93853 0.06644 0.22503 0.17858 1.17451 0.81383 0.78721 0.47263 0.94808 0.89926 0.68796 0.16173 0.11592 0.17437 1.17437 0.81411 0.75584 0.50942 0.92920 0.75718 0.94055 0.01888 0.23578 0.09386 1.17438 0.81411 0.75682 0.50891 0.92934 0.75495 0.94115 0.01337 0.23313 0.09655 1.17439 0.81412 0.75684 0.52383 0.95052 0.75363 0.91881 0.14716 0.23249 -0.03062 1.17428 0.81427 0.75051 0.68180 0.98071 0.93360 0.75762 0.19240 0.17752 0.07947 0.51435 0.19802 0.51814 0.23101 0.51953 0.24693 0.51972 0.24979 0.51932 0.22395 0.51768 0.22445 0.52071 0.30156 0.52004 0.24083 0.51965 0.24075 0.51973 0.24018 0.51956 0.23007 0.51670 0.24572 0.51381 0.24219 3.0225 5.1790 -1.1745 6.1104 -93.3548 -118.5610 -105.6065 -6.0210 -0.8057 -7.2066 12.4860 -12.7202 0.2343 -6.0210 -0.8057 -7.2066 16.1834 83.9893 6.5771 -0.1433 0.0924 4.7565 28.0900 -2.8004 -6.0601 -5.5210 -4022.2554 -1775.2721 -392.5117 -3.0564 8.5931 -68.2138 -46.2092 11.5430 7.4881 -1063.7907 -832.3686 -349.4968 1.6523 -14.2889 3.1424 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 0 238.17669999999987 AuxInfo=1/0/N:19,18,16,17,11,12,13,14,9,10,15,8,5,7,6,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s3;;s3s5;s4s5;s4;s5;s6;s9;s10s11;s8;s8;s2s7;s13;s14;s16s17;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.061349 0.000000 1.426472 4.666001 0.000000 2.510245 3.727627 1.400829 0.000000 3.643171 3.039539 2.270698 2.328381 0.000000 2.486315 4.406327 1.406124 2.325008 1.433594 0.000000 3.649356 2.412579 2.265914 1.423822 1.459157 2.333667 0.000000 3.018369 4.510018 2.520836 1.473033 3.779452 3.723819 2.633356 0.000000 4.901520 3.176296 3.608646 3.730862 1.418248 2.455903 2.644201 5.159047 0.000000 3.093849 5.531501 2.554422 3.700620 2.502680 1.408193 3.688692 5.038259 2.895753 0.000000 5.216842 4.571741 4.162566 4.685581 2.428777 2.780541 3.853620 6.157488 1.410122 2.472693 0.000000 4.484805 5.569349 3.760639 4.675768 2.829165 2.397530 4.257276 6.109994 2.474910 1.410859 1.426301 0.000000 4.258158 4.498399 3.712460 2.510945 4.544391 4.766798 3.219011 1.424374 5.811541 6.119443 6.947306 7.078106 0.000000 3.021650 5.733438 3.079522 2.522939 4.777005 4.423224 3.807531 1.424621 6.173797 5.575022 7.033033 6.784295 2.452301 0.000000 5.009835 1.270803 3.677412 2.565498 2.600134 3.744171 1.457062 3.242594 3.300363 5.040458 4.685467 5.396334 3.321065 4.470340 0.000000 5.201720 5.687070 4.914910 3.806836 5.934871 6.081120 4.595279 2.461898 7.210251 7.405447 8.345508 8.431064 1.410657 2.827878 4.558160 0.000000 4.249617 6.703672 4.455435 3.812884 6.113078 5.814809 5.022790 2.459497 7.503494 6.961925 8.415686 8.185249 2.824024 1.410080 5.449729 2.445404 0.000000 5.204475 6.689495 5.220774 4.319757 6.607506 6.527368 5.348669 2.846890 7.958817 7.774951 9.001941 8.924361 2.449471 2.451814 5.491822 1.414241 1.415036 0.000000 1.497298 6.675997 2.398758 3.250383 4.348889 3.266317 4.340297 3.558515 5.541387 3.724997 5.806086 5.043267 4.447687 3.728330 5.650072 5.299444 4.710696 5.417992 0.000000 5.811667 2.579512 4.447204 4.276420 2.176932 3.448543 2.965892 5.597512 1.092978 3.988676 2.194845 3.474442 6.052420 6.708049 3.114994 7.424569 7.965882 8.283940 6.431963 0.000000 2.901252 6.530803 2.894781 4.230806 3.493888 2.189147 4.517941 5.401685 3.989537 1.094012 3.473106 2.195220 6.566251 5.712419 5.931127 7.756849 7.048949 7.972225 3.447789 5.082382 0.000000 6.301465 5.095529 5.256939 5.728127 3.424460 3.875813 4.788189 7.194273 2.170164 3.452260 1.095520 2.179324 7.922267 8.098040 5.434058 9.326489 9.474847 10.030319 6.854584 2.529071 4.364768 0.000000 5.221897 6.606311 4.695631 5.712123 3.924500 3.397921 5.351281 7.120835 3.456286 2.169415 2.183443 1.095605 8.120319 7.715194 6.484046 9.457957 9.112056 9.905732 5.700998 4.368683 2.526357 2.494696 0.000000 4.725342 3.892021 3.958951 2.722853 4.301796 4.762820 2.993160 2.182750 5.423109 6.115158 6.621821 6.914002 1.094930 3.444732 2.869000 2.174703 3.918431 3.440106 4.786363 5.537124 6.688260 7.526318 7.971181 0.000000 2.552470 6.109572 2.848007 2.740723 4.723008 4.138764 4.026731 2.181745 6.085083 5.118729 6.778248 6.374895 3.443839 1.093817 4.892553 3.921669 2.175682 3.442679 3.571652 6.734002 5.128666 7.847444 7.229075 4.349421 0.000000 5.281023 2.069438 4.103633 2.780129 3.547485 4.494905 2.186190 2.913229 4.389070 5.862105 5.755035 6.370280 2.704525 4.063341 1.116289 3.742430 4.813749 4.687052 5.905916 4.222187 6.657799 6.533962 7.463957 2.371527 4.662030 0.000000 6.185097 6.035491 5.839502 4.681274 6.654836 6.926493 5.287302 3.450851 7.849510 8.263132 9.039041 9.220507 2.171954 3.923209 5.037250 1.095360 3.440135 2.180580 6.148873 7.956607 8.663949 9.975380 10.259802 2.498331 5.017010 4.163919 0.000000 4.723785 7.666935 5.145979 4.691401 6.936750 6.510127 5.938411 3.448817 8.324442 7.550338 9.155629 8.820943 3.919491 2.170871 6.419391 3.439365 1.095475 2.180163 5.236576 8.838088 7.516949 10.222262 9.690779 5.013884 2.499791 5.796064 4.347744 0.000000 6.190980 7.645426 6.294500 5.415209 7.699359 7.614870 6.423748 3.942369 9.043868 8.846795 10.096820 10.012355 3.442185 3.443917 6.483230 2.181309 2.182222 1.095481 6.333238 9.342763 9.006108 11.123034 10.986007 4.344783 4.347015 5.609578 2.514839 2.514097 0.000000 2.145041 6.423932 2.700875 3.066698 4.536016 3.738601 4.208169 3.036727 5.800483 4.474305 6.283463 5.725948 3.647755 3.350816 5.344521 4.404971 4.159833 4.632231 1.103757 6.564032 4.386942 7.333341 6.485097 3.977464 3.522304 5.450807 5.177368 4.812280 5.522595 0.000000 2.146353 6.641503 2.653319 3.624225 4.136247 3.047611 4.419205 4.242934 5.136508 3.243826 5.232945 4.425016 5.043646 4.652792 5.764351 6.033628 5.709115 6.329366 1.103995 6.058786 2.991249 6.220473 5.004862 5.166984 4.504474 6.195941 6.807000 6.298058 7.272132 1.818565 0.000000 2.059520 7.730454 3.296984 4.194896 5.350236 4.161374 5.364290 4.318092 6.520692 4.412205 6.670919 5.758658 5.225684 4.164265 6.674195 5.886890 4.968470 5.780184 1.100508 7.451467 3.888682 7.704730 6.286461 5.686312 3.872641 6.869432 6.751949 5.288611 6.589863 1.812371 1.814362 0.000000 0.6673322 0.2755411 0.2065353 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8925 LenP2D= 29480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.87D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -821.222706296475 -820.252764206273 0.969942090202 -821.177510904807 -0.924746698533 -821.523345035310 -0.345834130503 -821.532106475062 -0.008761439753 -821.552994939278 -0.020888464216 -821.553720032379 -0.000725093101 -821.553957941584 -0.000237909205 -821.554049019080 -0.000091077496 -821.554061736522 -0.000012717442 -821.554066058005 -0.000004321483 -821.554016044712 0.000050013293 -821.554016312399 -0.000000267686 -821.554016382661 -0.000000070262 -821.554016557171 -0.000000174511 -821.554016577876 -0.000000020705 -821.554016579938 -0.000000002062 -821.554016579969 -0.000000000030 -821.554016579975 -0.000000000006 -821.554016580 19 8.188940660621e+02 -4.610713760981e+03 1.621924285614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905420. IVT= 161606 IEndB= 161606 NGot= 4160749568 MDV= 3885953197 LenX= 3885953197 LenY= 3885906100 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18914050e+00 2.03757827e+00 -4.62098089e-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 8 8 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 0.005480535 0.007020601 0.028852841 -0.024480375 -0.029355652 -0.003597117 0.000995370 -0.000843778 0.001361603 0.014067810 0.006980287 0.001217501 -0.022047028 -0.017563527 -0.001723470 -0.022682199 0.025832755 0.002683264 0.001266806 -0.024199618 -0.002471662 -0.003813390 0.000783133 0.000516094 -0.004381901 -0.009362456 -0.001049649 0.001337086 0.008862451 0.000547872 -0.002455744 -0.016619991 -0.001897276 -0.003337402 0.018440733 0.001909957 0.005191247 0.001485944 -0.013977799 0.003526134 -0.001439010 0.014825026 0.015121031 0.010236042 0.001539948 0.005862855 0.001145471 -0.010116109 0.005488792 -0.001137304 0.009710660 0.013103467 0.000309312 -0.000013538 0.002145169 0.017628487 -0.024929630 0.003582269 -0.005247663 -0.000508540 0.001471471 0.006489780 0.001579208 -0.005124038 -0.002599229 -0.000293679 -0.004362088 0.004114723 0.000521243 -0.005140322 -0.000612180 -0.004063331 -0.005079797 -0.000398570 0.003108346 0.010920625 0.002229937 0.000280333 0.003152363 0.000424630 -0.005593354 0.003024138 -0.000728250 0.005559062 0.006571485 -0.000030286 0.000003238 0.005069002 -0.005327792 -0.004636457 -0.006285438 -0.000575717 -0.005087506 0.001812065 0.004056737 0.005742923 0.029355652 0.009632956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -821.575708436276 -821.575727178262 -0.000018741986 -821.575726416278 0.000000761984 -821.575727531580 -0.000001115302 -821.575727635375 -0.000000103796 -821.575727660466 -0.000000025091 -821.575727665499 -0.000000005033 -821.575727665771 -0.000000000273 -821.575727665781 -0.000000000010 -821.575727665791 -0.000000000009 -821.575727666 10 8.175198792529e+02 -4.564182606927e+03 1.599552832951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905420. IVT= 161606 IEndB= 161606 NGot= 4160749568 MDV= 3885953197 LenX= 3885953197 LenY= 3885906100 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.841446 -18.740218 -14.107950 -9.970977 -9.968726 -9.965760 -9.951695 -9.941567 -9.924513 -9.923115 -9.922332 -9.922201 -9.921849 -9.917806 -9.916086 -9.915842 -9.910838 -9.904479 -9.904056 -1.029510 -0.927460 -0.883819 -0.797108 -0.770903 -0.732212 -0.709795 -0.691604 -0.679008 -0.661244 -0.649685 -0.594341 -0.577204 -0.562179 -0.550415 -0.530188 -0.505855 -0.489579 -0.478858 -0.453408 -0.446233 -0.437744 -0.427433 -0.418704 -0.411601 -0.406118 -0.389347 -0.388775 -0.387372 -0.381220 -0.367410 -0.353165 -0.344704 -0.340947 -0.326928 -0.325337 -0.320369 -0.315818 -0.306898 -0.298121 -0.264553 -0.255788 -0.247031 -0.242541 -0.208701 -0.195888 -0.187592 -0.092714 -0.055401 -0.052277 -0.038141 -0.026589 -0.008845 0.043935 0.056753 0.081274 0.084016 0.089672 0.099321 0.114991 0.117597 0.122062 0.127390 0.128545 0.132477 0.136425 0.140027 0.150143 0.153299 0.157952 0.171693 0.175952 0.184246 0.194493 0.200688 0.206665 0.219543 0.221716 0.225688 0.242705 0.249538 0.255151 0.261841 0.268648 0.274674 0.276238 0.285709 0.290838 0.292529 0.302590 0.317206 0.331502 0.332711 0.335808 0.342112 0.348328 0.353861 0.358937 0.365339 0.366981 0.367881 0.376366 0.379914 0.388482 0.392103 0.399531 0.400392 0.411441 0.414268 0.422362 0.430514 0.433863 0.438088 0.440397 0.461777 0.473082 0.476688 0.494920 0.506205 0.515936 0.525237 0.533261 0.540745 0.555365 0.575006 0.592894 0.597457 0.609769 0.613529 0.623240 0.630140 0.637055 0.644417 0.660002 0.688744 0.699079 0.707323 0.731099 0.754085 0.763501 0.788414 0.834548 0.852281 0.856766 0.865490 0.893656 0.908140 0.917058 0.934082 0.946535 0.948444 0.962804 0.977222 0.984770 1.007445 1.020492 1.049474 1.056043 1.064516 1.084736 1.101102 1.108087 1.125868 1.148506 1.164064 1.185036 1.209637 1.223663 1.238493 1.246829 1.263951 1.323139 1.339576 1.455054 1.483335 1.498965 1.653765 1.718259 22.258075 22.417720 22.488137 22.491982 22.538507 22.550105 22.569370 22.580863 22.603230 22.654314 22.666645 22.678617 22.697406 22.752059 22.762571 22.794667 31.489084 41.470200 41.557211 29.118201 29.117716 22.045399 15.953519 15.955333 15.957885 15.952414 15.954034 15.954340 15.955923 15.954076 15.955985 15.955795 15.952434 15.952111 15.954933 15.956477 15.955507 15.955252 2.395379 2.640143 2.002416 1.497074 1.570861 1.745060 1.619395 1.608403 1.675713 1.706097 1.709606 1.647196 1.551226 1.542913 1.616155 1.646980 1.315279 1.579143 1.353633 1.403878 1.405316 1.384817 1.313798 1.208685 1.363666 1.331089 1.196830 1.341212 1.338287 1.212461 1.469864 1.663225 1.927076 1.259722 1.462826 1.532145 1.412616 1.414030 1.488637 1.428936 2.248513 1.355917 1.246877 1.191992 1.387212 1.508085 2.282216 1.732038 1.533688 1.520417 1.482526 2.214993 2.355710 1.835413 2.379204 1.664061 1.305819 1.256819 1.246671 1.534082 1.256121 1.265436 1.170949 1.195528 1.290714 1.179023 1.152248 1.234027 1.398045 1.370744 1.623074 1.548493 1.411148 1.481778 1.196315 1.553740 1.482441 1.231901 1.245963 1.224679 1.407350 1.225593 1.542682 1.676471 1.908027 1.473476 1.430249 1.713561 1.466663 1.380030 2.314765 1.504424 1.763222 1.398508 1.391024 1.622422 1.818650 1.845703 1.793659 2.000564 1.902101 1.663712 1.598533 1.868579 1.779289 1.891670 1.555199 2.134463 1.740382 2.034572 2.237839 1.860033 2.159539 1.803220 1.913441 1.863623 1.781062 1.719161 1.945752 1.985427 2.127734 2.457054 2.487414 2.117066 1.917900 2.328310 2.729544 2.753024 2.315050 2.743736 2.409859 2.006811 2.040784 2.389542 2.679773 2.893317 2.406945 2.527535 2.547836 2.604633 2.312547 2.687986 2.735271 2.658012 2.743663 2.873289 2.848557 2.778532 2.858806 2.810131 2.957954 2.926013 2.989047 2.938602 2.914897 2.905369 2.852698 2.730527 2.752358 2.672144 2.702504 2.612919 2.854553 2.740731 2.579471 2.778602 2.893440 2.898360 2.904390 2.840991 2.769194 2.822819 2.756201 3.019832 3.296003 3.735065 5.239249 5.056620 57.411337 57.406637 57.392692 57.411389 57.406042 57.406042 57.406703 57.399861 57.403659 57.404281 57.397127 57.397977 57.399825 57.391931 57.379867 57.383141 80.069064 105.844069 105.843648 8.175198792529D+02 PT3501.800S 2017-06-14T15:18:42.000+02:00 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 O O 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 -0.172466 -0.222997 -0.183951 0.133713 0.194712 0.227976 0.093699 0.305418 -0.410850 -0.380625 -0.249091 -0.215187 -0.410814 -0.384429 -0.235498 -0.229182 -0.222708 -0.241167 -0.542180 0.287626 0.250849 0.233543 0.230491 0.256731 0.257873 0.177734 0.239134 0.239598 0.240090 0.250369 0.237587 0.244001 0.00000 -9.96576 -9.95170 -9.94157 -9.92451 -9.92311 -9.92233 -9.92220 -9.92185 -9.91781 -9.91609 -9.91584 -9.91084 -9.90448 -9.90406 -1.02951 -0.92746 -0.88382 -0.79711 -0.77090 -0.73221 -0.70979 -0.69160 -0.67901 -0.66124 -0.64968 -0.59434 -0.57720 -0.56218 -0.55041 -0.53019 -0.50586 -0.48958 -0.47886 -0.45341 -0.44623 -0.43774 -0.42743 -0.41870 -0.41160 -0.40612 -0.38935 -0.38877 -0.38737 -0.38122 -0.36741 -0.35317 -0.34470 -0.34095 -0.32693 -0.32534 -0.32037 -0.31582 -0.30690 -0.29812 -0.26455 -0.25579 -0.24703 -0.24254 -0.20870 -0.19589 -0.18759 -0.09271 -0.05540 -0.05228 -0.03814 -0.02659 -0.00885 0.04393 0.05675 0.08127 0.08402 0.08967 0.09932 0.11499 0.11760 0.12206 0.12739 0.12854 0.13248 0.13642 0.14003 0.15014 0.15330 0.15795 0.17169 0.17595 0.18425 0.19449 0.20069 0.20667 0.21954 0.22172 0.22569 0.24271 0.24954 0.25515 0.26184 0.26865 0.27467 0.27624 0.28571 0.29084 0.29253 0.30259 0.31721 0.33150 0.33271 0.33581 0.34211 0.34833 0.35386 0.35894 0.36534 0.36698 0.36788 0.37637 0.37991 0.38848 0.39210 0.39953 0.40039 0.41144 0.41427 0.42236 0.43051 0.43386 0.43809 0.44040 0.46178 0.47308 0.47669 0.49492 0.50620 0.51594 0.52524 0.53326 0.54074 0.55536 0.57501 0.59289 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0.17785 1.17441 0.81413 0.75489 0.52747 0.91980 0.80096 0.88554 0.02224 0.20359 0.12809 1.17441 0.81413 0.75469 0.53172 0.92062 0.80126 0.88384 0.02400 0.20833 0.12576 1.17443 0.81415 0.75658 0.53770 0.94248 0.79166 0.86431 0.14647 0.16872 0.03932 1.17440 0.81428 0.75334 0.68903 0.96957 0.87424 0.77869 0.19633 0.15586 0.10215 0.50959 0.20146 0.51280 0.23519 0.51543 0.25727 0.51551 0.25849 0.51536 0.21601 0.51354 0.21966 0.51502 0.29675 0.51526 0.25076 0.51547 0.25192 0.51528 0.24981 0.51106 0.24031 0.51147 0.24740 0.51068 0.24943 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 O O 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 -0.205827 -0.240513 -0.233566 0.199828 0.183621 0.222067 0.069222 0.297575 -0.395830 -0.364958 -0.244711 -0.211086 -0.422753 -0.359954 -0.228576 -0.231122 -0.238756 -0.235818 -0.507907 0.288953 0.252010 0.227304 0.225996 0.268626 0.266796 0.188237 0.233981 0.232607 0.234911 0.248628 0.241127 0.239888 0.00000 1.13268065e+00 2.19254888e+00 -1.19854014e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8790 5.5729 -0.3046 6.2800 -92.8841 -114.8107 -110.8152 -6.0612 -2.3507 -3.0004 13.2859 -8.6407 -4.6452 -6.0612 -2.3507 -3.0004 15.3055 93.3358 18.6755 10.4273 2.9130 8.3299 20.7659 1.7607 14.1835 12.4128 -4172.5301 -1837.2257 -408.6542 -17.8352 -0.2762 -76.4667 -264.9399 3.1603 -169.0501 -1091.5124 -889.6243 -372.5111 22.0153 -31.8742 -6.4072 0 -821.5757277 3.515E-9 3.991E-5 9.8777385,-6.4241681,-3.4535703,-4.5063427,-1.7477125,-2.2307013 C01 [X(C16H13N1O2)] 1.1326806 2.1925489 -0.119854 @ -0.000117939 -0.000086114 0.000017327 0.000059082 0.000050537 -0.000026700 -0.000041813 0.000114478 0.000082570 0.000091300 -0.000045887 -0.000026552 -0.000003925 0.000058414 -0.000003085 0.000095644 -0.000094230 -0.000004647 0.000031165 0.000058152 0.000000631 -0.000079331 -0.000058183 -0.000019803 0.000050764 -0.000042259 0.000000144 -0.000034406 0.000006001 0.000013977 -0.000045393 0.000020366 0.000003834 -0.000002572 0.000006587 -0.000002530 -0.000041146 0.000009577 0.000028590 -0.000033303 -0.000007807 -0.000001497 -0.000063088 -0.000075211 0.000094076 0.000015864 -0.000023125 -0.000029534 0.000021734 0.000018909 0.000023495 0.000028200 -0.000003892 -0.000000215 0.000035498 0.000019715 -0.000074710 -0.000039339 0.000017640 0.000001817 -0.000014411 0.000006862 -0.000011154 0.000015973 -0.000013049 -0.000001498 0.000013125 0.000017344 0.000002143 0.000043656 0.000016012 -0.000015940 0.000033969 -0.000005021 -0.000000460 -0.000030008 -0.000023937 -0.000042148 0.000004099 0.000003211 0.000008114 0.000006662 -0.000006215 -0.000008832 -0.000003449 -0.000001923 -0.000000762 -0.000002673 0.000032578 0.000017675 -0.000000064 0.000025914 0.000015168 0.000006126 0.000004555 -0.000039493 238.17669999999987 AuxInfo=1/0/N:19,18,16,17,11,12,13,14,9,10,15,8,5,7,6,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s3;;s3s5;s4s5;s4;s5;s6;s9;s10s11;s8;s8;s2s7;s13;s14;s16s17;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000084728 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,18,16,17,11,12,13,14,9,10,15,8,5,7,6,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s3;;s3s5;s4s5;s4;s5;s6;s9;s10s11;s8;s8;s2s7;s13;s14;s16s17;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13044.inp" -scrdir="/scratch/" chk=000084728-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 000084728 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 16 16 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 15.9949146 15.9949146 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 0 0 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 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| 0.000246 0.000058 0.022366 0.005965 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.390948e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1325.5341747969 216 508 216 66 66 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 32 32 32 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 0 238.17669999999987 AuxInfo=1/0/N:19,18,16,17,11,12,13,14,9,10,15,8,5,7,6,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s3;;s3s5;s4s5;s4;s5;s6;s9;s10s11;s8;s8;s2s7;s13;s14;s16s17;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.061349 0.000000 1.426472 4.666001 0.000000 2.510245 3.727627 1.400829 0.000000 3.643171 3.039539 2.270698 2.328381 0.000000 2.486315 4.406327 1.406124 2.325008 1.433594 0.000000 3.649357 2.412579 2.265915 1.423822 1.459157 2.333667 0.000000 3.018369 4.510018 2.520836 1.473033 3.779452 3.723819 2.633356 0.000000 4.901520 3.176296 3.608646 3.730862 1.418248 2.455903 2.644201 5.159047 0.000000 3.093848 5.531501 2.554422 3.700619 2.502680 1.408193 3.688691 5.038258 2.895752 0.000000 5.216842 4.571741 4.162566 4.685581 2.428777 2.780541 3.853620 6.157488 1.410122 2.472692 0.000000 4.484804 5.569349 3.760638 4.675768 2.829165 2.397529 4.257276 6.109993 2.474910 1.410859 1.426301 0.000000 4.258159 4.498399 3.712461 2.510946 4.544392 4.766799 3.219011 1.424374 5.811542 6.119443 6.947307 7.078106 0.000000 3.021650 5.733437 3.079522 2.522939 4.777005 4.423224 3.807531 1.424621 6.173797 5.575022 7.033033 6.784295 2.452301 0.000000 5.009836 1.270803 3.677413 2.565499 2.600135 3.744172 1.457062 3.242594 3.300364 5.040458 4.685468 5.396334 3.321066 4.470340 0.000000 5.201720 5.687070 4.914911 3.806837 5.934871 6.081121 4.595279 2.461899 7.210251 7.405447 8.345508 8.431063 1.410657 2.827877 4.558160 0.000000 4.249617 6.703671 4.455435 3.812883 6.113077 5.814808 5.022789 2.459497 7.503494 6.961924 8.415685 8.185248 2.824024 1.410079 5.449728 2.445403 0.000000 5.204475 6.689495 5.220775 4.319757 6.607506 6.527368 5.348669 2.846891 7.958818 7.774950 9.001940 8.924361 2.449471 2.451813 5.491822 1.414241 1.415036 0.000000 1.497298 6.675997 2.398758 3.250383 4.348890 3.266317 4.340297 3.558515 5.541387 3.724997 5.806086 5.043266 4.447688 3.728331 5.650073 5.299445 4.710696 5.417992 0.000000 5.811667 2.579513 4.447204 4.276421 2.176932 3.448543 2.965892 5.597511 1.092978 3.988675 2.194845 3.474442 6.052420 6.708050 3.114995 7.424570 7.965882 8.283940 6.431963 0.000000 2.901252 6.530803 2.894780 4.230806 3.493888 2.189147 4.517941 5.401685 3.989536 1.094013 3.473106 2.195221 6.566252 5.712419 5.931128 7.756849 7.048949 7.972225 3.447788 5.082382 0.000000 6.301465 5.095529 5.256939 5.728127 3.424460 3.875813 4.788189 7.194273 2.170164 3.452259 1.095520 2.179324 7.922268 8.098040 5.434058 9.326489 9.474846 10.030319 6.854584 2.529071 4.364768 0.000000 5.221897 6.606311 4.695631 5.712123 3.924500 3.397921 5.351281 7.120835 3.456286 2.169415 2.183442 1.095606 8.120320 7.715195 6.484046 9.457958 9.112056 9.905732 5.700998 4.368682 2.526358 2.494695 0.000000 4.725342 3.892021 3.958951 2.722853 4.301795 4.762820 2.993160 2.182749 5.423109 6.115157 6.621821 6.914001 1.094930 3.444732 2.868999 2.174704 3.918430 3.440107 4.786363 5.537124 6.688260 7.526317 7.971180 0.000000 2.552470 6.109572 2.848007 2.740723 4.723008 4.138764 4.026731 2.181746 6.085084 5.118729 6.778248 6.374895 3.443839 1.093817 4.892553 3.921669 2.175682 3.442679 3.571652 6.734002 5.128666 7.847444 7.229076 4.349420 0.000000 5.281023 2.069438 4.103634 2.780129 3.547485 4.494905 2.186190 2.913229 4.389070 5.862105 5.755035 6.370280 2.704524 4.063341 1.116288 3.742429 4.813749 4.687052 5.905916 4.222187 6.657799 6.533963 7.463957 2.371526 4.662029 0.000000 6.185097 6.035491 5.839502 4.681274 6.654836 6.926493 5.287302 3.450851 7.849510 8.263131 9.039041 9.220506 2.171953 3.923208 5.037250 1.095360 3.440135 2.180581 6.148873 7.956607 8.663949 9.975380 10.259802 2.498331 5.017010 4.163919 0.000000 4.723786 7.666936 5.145979 4.691401 6.936751 6.510128 5.938411 3.448818 8.324442 7.550338 9.155629 8.820943 3.919491 2.170872 6.419391 3.439365 1.095476 2.180163 5.236576 8.838089 7.516949 10.222263 9.690779 5.013884 2.499792 5.796065 4.347744 0.000000 6.190980 7.645426 6.294500 5.415209 7.699359 7.614870 6.423748 3.942370 9.043868 8.846795 10.096819 10.012354 3.442184 3.443916 6.483229 2.181309 2.182222 1.095481 6.333239 9.342763 9.006108 11.123034 10.986007 4.344783 4.347014 5.609577 2.514839 2.514097 0.000000 2.145041 6.423932 2.700876 3.066698 4.536016 3.738601 4.208169 3.036728 5.800483 4.474305 6.283463 5.725948 3.647756 3.350817 5.344522 4.404972 4.159834 4.632231 1.103757 6.564032 4.386941 7.333341 6.485096 3.977465 3.522304 5.450808 5.177368 4.812281 5.522596 0.000000 2.146353 6.641504 2.653319 3.624225 4.136247 3.047612 4.419205 4.242934 5.136508 3.243826 5.232945 4.425016 5.043647 4.652793 5.764352 6.033629 5.709115 6.329367 1.103995 6.058786 2.991249 6.220473 5.004862 5.166984 4.504474 6.195941 6.807001 6.298059 7.272132 1.818565 0.000000 2.059519 7.730454 3.296984 4.194896 5.350236 4.161374 5.364290 4.318092 6.520691 4.412205 6.670919 5.758658 5.225685 4.164265 6.674195 5.886890 4.968470 5.780184 1.100507 7.451467 3.888681 7.704729 6.286461 5.686312 3.872641 6.869432 6.751949 5.288611 6.589863 1.812371 1.814362 0.000000 C16H13NO2 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 0 238.17669999999987 AuxInfo=1/0/N:19,18,16,17,11,12,13,14,9,10,15,8,5,7,6,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s1;s3;;s3s5;s4s5;s4;s5;s6;s9;s10s11;s8;s8;s2s7;s13;s14;s16s17;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6673321 0.2755412 0.2065353 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= 9870 NPrTT= 51159 LenC2= 8925 LenP2D= 29480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.87D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -821.256932809500 -820.208589726311 1.048343083189 -821.168485727457 -0.959896001146 -821.535395266360 -0.366909538903 -821.553884631419 -0.018489365058 -821.574351509389 -0.020466877970 -821.575158510185 -0.000807000796 -821.575520066886 -0.000361556701 -821.575706781809 -0.000186714923 -821.575727785713 -0.000021003904 -821.575734083236 -0.000006297523 -821.575745634421 -0.000011551185 -821.575745928152 -0.000000293731 -821.575745910729 0.000000017424 -821.575746091525 -0.000000180797 -821.575746127554 -0.000000036029 -821.575746129709 -0.000000002155 -821.575746129818 -0.000000000109 -821.575746129850 -0.000000000032 -821.575746130 19 8.175197345568e+02 -4.564182322052e+03 1.599552666568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905776. IVT= 161962 IEndB= 161962 NGot= 4160749568 MDV= 3885952841 LenX= 3885952841 LenY= 3885905744 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753399. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.00D-14 1.01D-09 XBig12= 8.18D+02 1.69D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.00D-14 1.01D-09 XBig12= 1.79D+02 1.65D+00. 96 vectors produced by pass 2 Test12= 1.00D-14 1.01D-09 XBig12= 1.24D+00 9.37D-02. 96 vectors produced by pass 3 Test12= 1.00D-14 1.01D-09 XBig12= 6.79D-04 2.11D-03. 79 vectors produced by pass 4 Test12= 1.00D-14 1.01D-09 XBig12= 1.59D-07 3.38D-05. 14 vectors produced by pass 5 Test12= 1.00D-14 1.01D-09 XBig12= 1.38D-11 2.58D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.01D-09 XBig12= 1.88D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 479 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.976 -1.654 199.254 -0.517 15.253 97.976 573.636 -31.889 464.849 -4.476 62.250 174.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1757.200S 2017-06-14T15:22:30.000+02:00 -18.84145 -18.74022 -14.10796 -9.97098 -9.96873 -9.96576 -9.95170 -9.94156 -9.92452 -9.92312 -9.92233 -9.92221 -9.92185 -9.91780 -9.91609 -9.91584 -9.91084 -9.90448 -9.90405 -1.02951 -0.92746 -0.88382 -0.79711 -0.77090 -0.73221 -0.70979 -0.69160 -0.67901 -0.66125 -0.64969 -0.59434 -0.57721 -0.56218 -0.55042 -0.53019 -0.50586 -0.48958 -0.47886 -0.45341 -0.44624 -0.43775 -0.42743 -0.41870 -0.41160 -0.40612 -0.38934 -0.38878 -0.38737 -0.38122 -0.36741 -0.35317 -0.34471 -0.34095 -0.32693 -0.32534 -0.32037 -0.31582 -0.30690 -0.29812 -0.26456 -0.25579 -0.24703 -0.24253 -0.20870 -0.19589 -0.18759 -0.09271 -0.05540 -0.05228 -0.03814 -0.02659 -0.00884 0.04393 0.05675 0.08128 0.08399 0.08967 0.09932 0.11499 0.11760 0.12204 0.12736 0.12854 0.13247 0.13643 0.14001 0.15011 0.15330 0.15795 0.17169 0.17594 0.18425 0.19448 0.20069 0.20664 0.21953 0.22167 0.22567 0.24272 0.24954 0.25517 0.26185 0.26863 0.27471 0.27624 0.28569 0.29084 0.29253 0.30259 0.31722 0.33148 0.33273 0.33580 0.34209 0.34833 0.35386 0.35894 0.36533 0.36697 0.36788 0.37636 0.37986 0.38848 0.39210 0.39955 0.40040 0.41144 0.41430 0.42234 0.43053 0.43392 0.43808 0.44038 0.46179 0.47307 0.47664 0.49486 0.50622 0.51589 0.52523 0.53326 0.54071 0.55538 0.57501 0.59288 0.59744 0.60976 0.61351 0.62323 0.63015 0.63706 0.64443 0.66001 0.68877 0.69906 0.70732 0.73111 0.75408 0.76350 0.78840 0.83455 0.85227 0.85677 0.86548 0.89365 0.90814 0.91703 0.93407 0.94653 0.94844 0.96279 0.97722 0.98475 1.00744 1.02051 1.04946 1.05605 1.06452 1.08473 1.10111 1.10806 1.12583 1.14849 1.16407 1.18508 1.20962 1.22366 1.23846 1.24684 1.26397 1.32314 1.33958 1.45505 1.48332 1.49896 1.65376 1.71826 22.25807 22.41772 22.48813 22.49198 22.53851 22.55010 22.56937 22.58086 22.60323 22.65431 22.66665 22.67862 22.69740 22.75206 22.76257 22.79466 31.48908 41.47019 41.55721 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 O O 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 -0.205811 -0.240509 -0.233534 0.199951 0.183553 0.222154 0.069108 0.297633 -0.395811 -0.365030 -0.244728 -0.211005 -0.422690 -0.359992 -0.228574 -0.231170 -0.238793 -0.235822 -0.508050 0.288920 0.252044 0.227313 0.225963 0.268593 0.266771 0.188248 0.233997 0.232624 0.234900 0.248665 0.241157 0.239925 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 O O N C C C C C C C C C C C C C C C C -0.205811 -0.240509 -0.233534 0.199951 0.183553 0.222154 0.069108 0.297633 -0.106891 -0.112986 -0.017415 0.014957 -0.154097 -0.093221 -0.040326 0.002827 -0.006169 -0.000922 0.221697 0.00000 1.15315586e+00 -2.08602474e+00 6.49923736e-01 3.07975667e+02 -1.65388846e+00 1.99254048e+02 -5.16811650e-01 1.52529753e+01 9.79758950e+01 -5.3601 -0.0004 -0.0004 -0.0003 4.9075 8.2648 49.4301 64.2359 68.4032 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.4183 64.2066 68.3990 77.4060 95.3631 123.4686 152.3627 160.4289 177.3821 229.1370 254.5877 261.7111 281.1340 295.7971 377.8303 383.0694 407.0058 428.2976 443.9417 490.9328 531.4047 551.6055 578.2927 609.0542 613.5184 670.6155 676.1436 701.0275 733.8007 755.4314 761.5729 767.5020 807.6802 850.7901 856.4702 871.6547 889.2287 930.6511 953.3396 964.1897 981.4122 987.6560 991.0344 999.9997 1003.6619 1008.8061 1027.5462 1085.8803 1086.5264 1102.6807 1121.5777 1150.0505 1165.9726 1175.6856 1195.9008 1207.5257 1233.8093 1294.7076 1317.4085 1331.8580 1370.9254 1378.4575 1397.0223 1410.2025 1414.7150 1434.7433 1442.6231 1445.6752 1467.0296 1471.5049 1477.1987 1525.0544 1576.2919 1581.0047 1590.8398 1611.9167 1624.5646 2898.3393 2988.2184 3097.3310 3130.0595 3133.4726 3135.2959 3139.0946 3150.3509 3152.0202 3163.0515 3166.8778 3173.4290 3181.9155 5.2021 3.6883 4.6997 3.2668 4.4930 4.8144 5.6245 1.2212 3.5332 4.6612 4.1796 4.9019 3.8405 5.7619 3.9267 7.6668 2.8769 5.2378 3.3856 4.1291 5.1576 5.8353 4.0104 6.7080 6.4115 5.2664 6.3972 1.9751 4.3106 3.0528 1.5689 2.1485 4.2660 4.9295 1.3280 1.3769 7.8728 1.4344 1.3616 1.6964 1.4326 5.3568 1.3087 1.3289 5.5338 2.3459 2.3674 1.6470 2.9857 1.2551 1.5715 1.4562 1.1638 1.0548 1.1394 4.1538 2.2454 3.0935 1.6337 1.9292 2.8596 1.8373 3.1904 4.2338 1.2762 2.5626 3.1041 1.0692 1.0681 3.0333 3.0467 6.4069 6.1100 6.0278 6.5076 6.0556 7.9939 1.0841 1.0282 1.1068 1.0851 1.0861 1.1040 1.0886 1.0910 1.0936 1.0968 1.0973 1.1000 1.0972 0.0075 0.0090 0.0130 0.0115 0.0241 0.0432 0.0769 0.0185 0.0655 0.1442 0.1596 0.1978 0.1788 0.2970 0.3303 0.6629 0.2808 0.5661 0.3931 0.5863 0.8581 1.0461 0.7902 1.4661 1.4219 1.3954 1.7231 0.5719 1.3675 1.0265 0.5361 0.7457 1.6396 2.1023 0.5739 0.6164 3.6678 0.7320 0.7291 0.9292 0.8130 3.0787 0.7573 0.7830 3.2844 1.4066 1.4728 1.1442 2.0767 0.8991 1.1647 1.1348 0.9322 0.8590 0.9601 3.5685 2.0139 3.0552 1.6706 2.0162 3.1666 2.0569 3.6686 4.9607 1.5049 3.1080 3.8062 1.3166 1.3543 3.8698 3.9171 8.7795 8.9447 8.8772 9.7035 9.2703 12.4303 5.3656 5.4094 6.2560 6.2637 6.2829 6.3942 6.3199 6.3794 6.4015 6.4655 6.4837 6.5266 6.5448 0.9196 1.0689 0.7148 3.4333 2.1689 1.8082 7.5027 0.3956 2.5821 1.1819 6.3100 3.5406 5.4029 8.5109 3.2533 1.1917 0.4647 1.0172 1.8094 9.6617 6.0390 5.0043 1.4985 6.1160 0.5076 2.7574 0.6738 31.1993 64.4083 15.3189 108.1446 9.3691 14.4171 4.3228 0.6954 1.0853 29.3514 2.2143 4.6354 0.3469 0.6599 0.2849 0.6698 0.0908 6.3876 4.8559 14.2292 8.7259 11.6566 0.2886 7.5851 3.3830 3.0180 0.0058 1.5736 2.8624 37.9496 1.0598 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