Gaussian 09 GINC-KIMIK2034 CBGUSER 000247598 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 287.63309999999984 0 1 AuxInfo=1/0/N:16,14,21,19,17,18,13,11,10,9,6,5,12,15,7,8,20,1,2,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36ClO1OO1C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s5s7;;s6s9;s5;s7;s9s11;s6;s1s7;s9;s12;s15;s17s18;s3s4s12;s3;s10;s11;s13;s14;s14;s14;s17;s16;s16;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2003.inp" -scrdir="/scratch/" chk=000247598.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247598 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 4 5 5 5 6 6 7 7 7 9 9 9 10 11 11 12 12 13 14 14 14 15 16 16 16 17 17 18 18 19 21 21 21 15 8 20 21 20 6 8 11 10 14 8 12 15 10 13 16 22 13 23 17 20 24 25 26 27 18 29 30 31 19 28 19 32 33 34 35 36 1.7221 1.2091 1.3726 1.4554 1.2088 1.4115 1.4808 1.4061 1.4039 1.491 1.5199 1.4021 1.3989 1.3996 1.4078 1.4934 1.0877 1.3902 1.0951 1.4017 1.4926 1.0871 1.1006 1.1061 1.0963 1.3981 1.0978 1.1006 1.0995 1.3986 1.0923 1.397 1.0913 1.0908 1.0944 1.0951 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 20 6 6 8 5 5 10 8 8 12 2 2 5 10 10 13 6 6 9 5 5 13 7 7 17 9 9 11 6 6 6 25 25 26 1 1 7 9 9 9 29 29 30 12 12 19 15 15 19 17 17 18 3 3 4 3 3 3 34 34 35 3 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 8 11 11 10 14 14 12 15 15 5 7 7 13 16 16 9 22 22 13 23 23 17 20 20 11 24 24 25 26 27 26 27 27 7 18 18 29 30 31 30 31 31 19 28 28 19 32 32 18 33 33 4 12 12 34 35 36 35 36 36 116.4045 120.9666 119.6434 119.3682 119.2642 120.9778 119.7525 122.7298 119.168 118.0525 125.196 119.2514 115.5405 119.6773 120.6813 119.6397 120.7749 119.4087 119.815 120.7348 119.4914 119.7543 120.6998 120.3765 118.9065 119.886 120.0714 120.0411 111.2813 111.2233 113.1959 106.3309 107.3839 107.0679 119.1275 118.7416 122.1299 112.9625 110.8799 111.5199 107.033 107.0744 107.0608 120.0326 119.6827 120.2825 118.9023 120.3431 120.754 120.1766 119.9253 119.8975 122.5543 109.3749 128.0389 110.124 102.3963 108.9279 112.2979 110.8477 111.8939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 20 20 20 8 8 11 11 6 6 11 11 6 6 8 8 5 5 14 14 5 5 5 10 10 10 12 12 15 15 8 8 15 15 8 8 12 12 13 13 16 16 10 10 16 16 10 10 10 13 13 13 5 5 23 23 7 7 20 20 7 7 17 17 1 1 7 7 12 12 28 28 15 15 32 32 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 20 20 21 21 21 6 6 6 6 8 8 8 8 11 11 11 11 10 10 10 10 14 14 14 14 14 14 8 8 8 8 12 12 12 12 15 15 15 15 10 10 10 10 13 13 13 13 16 16 16 16 16 16 13 13 13 13 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 4 12 34 35 36 10 14 10 14 2 7 2 7 13 23 13 23 9 22 9 22 25 26 27 25 26 27 2 5 2 5 17 20 17 20 1 18 1 18 6 22 6 22 11 24 11 24 29 30 31 29 30 31 9 24 9 24 19 28 19 28 3 4 3 4 19 32 19 32 18 33 18 33 17 33 17 33 3.4898 -178.4161 -53.6932 -173.3152 68.0656 179.9695 -0.8773 1.6762 -179.1707 -43.3219 135.4006 134.976 -46.3014 -1.0522 177.3369 -179.3731 -0.9839 -1.1886 179.2518 179.6477 0.0881 -70.2446 48.1134 168.708 108.9044 -132.7375 -12.1429 -77.6693 103.5272 99.7161 -79.0874 176.6216 -4.9002 -0.7914 177.6868 2.2908 -177.3421 179.7985 0.1657 0.0558 179.6136 -179.4619 0.0958 0.5904 -178.9733 -179.8868 0.5495 -7.1784 112.9618 -127.8321 173.3037 -66.5561 52.65 -0.0884 179.4754 -178.4734 1.0904 0.8933 -178.5755 -177.607 2.9242 129.6763 -52.3636 -51.8185 126.1417 -179.2751 0.4464 0.3591 -179.9194 -0.3509 179.9001 179.1147 -0.6344 -0.2645 179.4846 -179.9848 -0.2357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 216 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 11385 LenP2D= 36158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.62D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00183 0.00468 0.00611 0.00924 0.01129 0.01519 0.01556 0.01634 0.01730 0.01822 0.01986 0.02053 0.02062 0.02070 0.02089 0.02102 0.02104 0.02119 0.02126 0.02135 0.02147 0.02202 0.02249 0.03229 0.04047 0.06491 0.06894 0.07162 0.07284 0.07430 0.10156 0.10574 0.15577 0.15853 0.15984 0.15995 0.16000 0.16001 0.16001 0.16002 0.16009 0.16014 0.16023 0.16090 0.16140 0.16193 0.16393 0.19996 0.22119 0.22524 0.23501 0.23939 0.24151 0.24759 0.24914 0.24973 0.25018 0.25155 0.25517 0.25599 0.26403 0.28003 0.28503 0.30643 0.31698 0.32813 0.33145 0.33356 0.33588 0.33612 0.33718 0.33919 0.34073 0.34129 0.34220 0.34255 0.34272 0.34326 0.34613 0.34658 0.34725 0.35079 0.35141 0.35648 0.37501 0.38034 0.41679 0.42379 0.43063 0.43601 0.45047 0.45322 0.45566 0.45963 0.46507 0.47603 0.48620 0.51356 0.60091 0.92261 1.00552 RFO step: Lambda=-2.16282752D-08. 1 2 3 0.00121982 0.00000202 0.00000000 0.00000196 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.45064 2.39129 2.64145 2.80074 2.37245 2.71112 2.80999 2.68923 2.67669 2.86193 2.90243 2.70012 2.66674 2.67720 2.68274 2.86767 2.07363 2.65360 2.06999 2.68100 2.82383 2.07225 2.08590 2.08777 2.08632 2.66085 2.08461 2.09175 2.08974 2.66123 2.06437 2.66957 2.06713 2.06829 2.08406 2.07638 2.08404 2.01136 2.12369 2.08163 2.07786 2.05852 2.14341 2.08087 2.12861 2.10571 2.04432 2.17534 2.03921 2.06792 2.06226 2.11449 2.10638 2.14626 2.06433 2.07259 2.12014 2.08103 2.08194 2.10590 2.07810 2.09914 2.09741 2.09052 2.09526 1.94535 1.93426 1.93018 1.84248 1.90322 1.90599 2.08537 2.05130 2.14646 1.94898 1.93876 1.94100 1.88026 1.88447 1.86698 2.10113 2.07062 2.11143 2.07534 2.09400 2.11384 2.09320 2.10118 2.08880 2.13490 1.95446 2.19382 1.92369 1.82808 1.92292 1.94189 1.90493 1.94152 0.00992 -3.12897 -1.05196 3.14085 1.05130 -3.12971 0.04213 0.00830 -3.10305 0.30637 -2.87688 -2.83165 0.26830 -0.01825 3.13671 3.11985 -0.00838 0.00656 -3.13188 3.11902 -0.01942 -1.16954 0.87702 2.99334 2.00266 -2.23396 -0.11764 -1.61161 1.56839 1.42473 -1.67846 3.04086 -0.09146 0.00101 -3.13132 0.10802 -3.04560 -3.13390 -0.00433 -0.01163 3.12680 3.14058 -0.00418 0.00165 -3.14115 3.13267 -0.01012 -0.11484 1.98462 -2.22122 3.03763 -1.14609 0.93126 0.01321 -3.12718 3.14143 0.00104 0.00054 -3.13707 3.13275 -0.00486 -3.12766 0.01674 0.02317 -3.11562 3.13576 -0.00818 0.00598 -3.13796 0.00107 -3.13895 3.13859 -0.00144 -0.00419 3.13585 3.13977 -0.00337 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 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 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00006 -0.00002 0.00001 -0.00002 -0.00003 0.00003 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00004 -0.00005 -0.00001 -0.00006 0.00007 -0.00004 0.00004 0.00000 -0.00003 0.00010 -0.00006 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00005 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00005 -0.00004 0.00006 0.00002 0.00004 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00004 -0.00003 0.00004 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00007 0.00000 -0.00008 0.00005 0.00000 -0.00005 0.00011 0.00009 0.00218 0.00207 0.00217 0.00008 0.00005 -0.00002 -0.00005 0.00004 0.00014 0.00014 0.00024 0.00000 0.00004 -0.00009 -0.00006 0.00003 0.00003 0.00006 0.00005 0.00049 0.00045 0.00043 0.00046 0.00042 0.00040 -0.00017 -0.00027 -0.00008 -0.00017 0.00005 0.00013 -0.00004 0.00003 0.00002 -0.00003 0.00011 0.00006 -0.00003 -0.00002 -0.00014 -0.00013 0.00001 0.00003 0.00012 0.00014 0.00143 0.00151 0.00150 0.00132 0.00140 0.00139 0.00000 -0.00001 -0.00003 -0.00005 0.00000 -0.00003 -0.00008 -0.00010 0.00021 0.00019 0.00028 0.00026 -0.00008 -0.00004 -0.00003 0.00001 0.00003 0.00007 0.00006 0.00009 -0.00001 -0.00005 -0.00006 -0.00009 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00004 0.00003 -0.00003 -0.00001 0.00003 -0.00007 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00004 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 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0.00003 0.00002 -0.00005 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00006 0.00000 0.00005 -0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00006 -0.00005 0.00007 -0.00006 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00008 -0.00001 -0.00010 0.00009 0.00002 -0.00007 0.00011 0.00007 0.00326 0.00312 0.00327 -0.00001 0.00002 -0.00004 -0.00001 0.00003 0.00008 0.00007 0.00012 0.00002 -0.00001 -0.00002 -0.00004 0.00007 0.00007 0.00004 0.00004 0.00032 0.00026 0.00029 0.00035 0.00029 0.00032 -0.00020 -0.00025 -0.00019 -0.00024 -0.00001 0.00011 -0.00002 0.00010 0.00004 0.00007 0.00005 0.00007 -0.00007 -0.00007 -0.00023 -0.00023 0.00004 0.00007 0.00021 0.00023 0.00275 0.00288 0.00286 0.00258 0.00272 0.00270 -0.00002 -0.00004 0.00000 -0.00002 -0.00004 -0.00002 -0.00016 -0.00014 0.00041 0.00038 0.00053 0.00049 -0.00004 -0.00001 -0.00006 -0.00004 0.00006 0.00011 0.00003 0.00009 -0.00001 -0.00006 -0.00003 -0.00009 3.45058 2.39124 2.64143 2.80075 2.37242 2.71109 2.81001 2.68923 2.67670 2.86191 2.90242 2.70011 2.66675 2.67719 2.68275 2.86766 2.07362 2.65359 2.06999 2.68098 2.82386 2.07225 2.08592 2.08777 2.08632 2.66085 2.08461 2.09173 2.08976 2.66124 2.06437 2.66957 2.06713 2.06828 2.08404 2.07638 2.08405 2.01137 2.12372 2.08164 2.07781 2.05852 2.14338 2.08090 2.12860 2.10572 2.04432 2.17534 2.03924 2.06790 2.06227 2.11450 2.10636 2.14625 2.06434 2.07260 2.12013 2.08100 2.08198 2.10592 2.07810 2.09913 2.09740 2.09052 2.09527 1.94529 1.93426 1.93022 1.84246 1.90325 1.90599 2.08539 2.05129 2.14644 1.94898 1.93882 1.94095 1.88032 1.88441 1.86696 2.10111 2.07062 2.11144 2.07536 2.09400 2.11383 2.09320 2.10118 2.08880 2.13494 1.95443 2.19382 1.92377 1.82808 1.92282 1.94198 1.90494 1.94145 0.01003 -3.12890 -1.04870 -3.13922 1.05457 -3.12971 0.04215 0.00826 -3.10306 0.30640 -2.87680 -2.83158 0.26841 -0.01823 3.13670 3.11983 -0.00842 0.00663 -3.13181 3.11906 -0.01937 -1.16922 0.87728 2.99363 2.00301 -2.23367 -0.11732 -1.61181 1.56814 1.42453 -1.67870 3.04085 -0.09135 0.00099 -3.13122 0.10806 -3.04553 -3.13385 -0.00426 -0.01170 3.12672 3.14035 -0.00441 0.00169 -3.14108 3.13288 -0.00989 -0.11209 1.98750 -2.21835 3.04022 -1.14337 0.93396 0.01319 -3.12722 3.14143 0.00102 0.00049 -3.13709 3.13258 -0.00500 -3.12725 0.01712 0.02370 -3.11513 3.13573 -0.00819 0.00591 -3.13800 0.00113 -3.13884 3.13862 -0.00135 -0.00420 3.13578 3.13975 -0.00346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.006547 0.001220 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.301268e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 5 5 5 6 6 7 7 7 9 9 9 10 11 11 12 12 13 14 14 14 15 16 16 16 17 17 18 18 19 21 21 21 15 8 20 21 20 6 8 11 10 14 8 12 15 10 13 16 22 13 23 17 20 24 25 26 27 18 29 30 31 19 28 19 32 33 34 35 36 1.826 1.2654 1.3978 1.4821 1.2554 1.4347 1.487 1.4231 1.4164 1.5145 1.5359 1.4288 1.4112 1.4167 1.4196 1.5175 1.0973 1.4042 1.0954 1.4187 1.4943 1.0966 1.1038 1.1048 1.104 1.4081 1.1031 1.1069 1.1058 1.4083 1.0924 1.4127 1.0939 1.0945 1.1028 1.0988 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 20 6 6 8 5 5 10 8 8 12 2 2 5 10 10 13 6 6 9 5 5 13 7 7 17 9 9 11 6 6 6 25 25 26 1 1 7 9 9 9 29 29 30 12 12 19 15 15 19 17 17 18 3 3 4 3 3 3 34 34 35 3 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 8 11 11 10 14 14 12 15 15 5 7 7 13 16 16 9 22 22 13 23 23 17 20 20 11 24 24 25 26 27 26 27 27 7 18 18 29 30 31 30 31 31 19 28 28 19 32 32 18 33 33 4 12 12 34 35 36 35 36 36 115.2424 121.6785 119.2683 119.0529 117.9445 122.8084 119.2248 121.9605 120.648 117.1311 124.638 116.8384 118.4834 118.1587 121.1516 120.6869 122.9717 118.2771 118.7509 121.475 119.2341 119.2865 120.6593 119.0664 120.2721 120.1728 119.7779 120.0493 111.4604 110.825 110.5909 105.5661 109.0465 109.2054 119.4828 117.5307 122.9831 111.6681 111.083 111.2109 107.7307 107.9724 106.9702 120.3856 118.638 120.976 118.9084 119.9773 121.1142 119.9318 120.3889 119.6793 122.3209 111.9824 125.6965 110.2192 104.7416 110.1752 111.2623 109.1444 111.2411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 20 20 20 8 8 11 11 6 6 11 11 6 6 8 8 5 5 14 14 5 5 5 10 10 10 12 12 15 15 8 8 15 15 8 8 12 12 13 13 16 16 10 10 16 16 10 10 10 13 13 13 5 5 23 23 7 7 20 20 7 7 17 17 1 1 7 7 12 12 28 28 15 15 32 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 20 20 21 21 21 6 6 6 6 8 8 8 8 11 11 11 11 10 10 10 10 14 14 14 14 14 14 8 8 8 8 12 12 12 12 15 15 15 15 10 10 10 10 13 13 13 13 16 16 16 16 16 16 13 13 13 13 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 4 12 34 35 36 10 14 10 14 2 7 2 7 13 23 13 23 9 22 9 22 25 26 27 25 26 27 2 5 2 5 17 20 17 20 1 18 1 18 6 22 6 22 11 24 11 24 29 30 31 29 30 31 9 24 9 24 19 28 19 28 3 4 3 4 19 32 19 32 18 33 18 33 17 33 17 0.5686 -179.277 -60.273 -180.0427 60.2352 -179.319 2.4137 0.4754 -177.7919 17.5534 -164.833 -162.2414 15.3722 -1.0456 179.7202 178.7543 -0.4799 0.3757 -179.4437 178.7069 -1.1124 -67.0099 50.2495 171.5058 114.7441 -127.9965 -6.7402 -92.3384 89.862 81.6309 -96.1688 174.2285 -5.2403 0.0577 -179.4112 6.1891 -174.4999 -179.5591 -0.2481 -0.6662 179.1523 179.9421 -0.2394 0.0943 -179.9746 179.4889 -0.58 -6.5801 113.7103 -127.2664 174.0436 -65.6661 53.3572 0.7567 -179.1742 179.9905 0.0596 0.0307 -179.741 179.4931 -0.2785 -179.2016 0.9591 1.3274 -178.5119 179.666 -0.4684 0.3424 -179.7921 0.0614 -179.8488 179.8277 -0.0826 -0.2402 179.6707 179.8959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.63309999999984 AuxInfo=1/0/N:16,14,21,19,17,18,13,11,10,9,6,5,12,15,7,8,20,1,2,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36ClO1OO1C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s5s7;;s6s9;s5;s7;s9s11;s6;s1s7;s9;s12;s15;s17s18;s3s4s12;s3;s10;s11;s13;s14;s14;s14;s17;s16;s16;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.602645 0.000000 6.124642 4.092433 0.000000 5.669808 3.585392 2.265152 0.000000 3.351947 2.391311 5.038447 3.516785 0.000000 3.663918 3.022259 6.334538 4.822701 1.411546 0.000000 2.695874 2.359645 3.492792 3.105645 2.538417 3.728624 0.000000 2.983689 1.209068 4.021328 3.129283 1.480772 2.517162 1.519915 0.000000 5.287917 5.088785 7.384906 5.379237 2.810313 2.437342 5.127293 4.290861 0.000000 4.657794 4.383278 7.388978 5.608674 2.429155 1.403892 4.870912 3.794771 1.399626 0.000000 4.192454 3.522843 5.033776 3.132674 1.406115 2.435771 3.007448 2.492407 2.421756 2.793517 0.000000 3.988336 3.194164 2.339080 2.431609 3.524089 4.861872 1.402120 2.565261 5.945332 5.914021 3.581305 0.000000 5.088252 4.735183 6.304304 4.242377 2.430609 2.815018 4.344617 3.776054 1.407790 2.427334 1.390202 4.915904 0.000000 3.655012 2.933438 6.851478 5.708064 2.526267 1.490992 4.222405 2.940961 3.796597 2.504293 3.809737 5.472703 4.305930 0.000000 1.722109 3.292080 4.631388 4.437099 3.274987 4.183544 1.398881 2.517835 5.581920 5.253013 3.789356 2.401588 4.948458 4.514280 0.000000 6.579575 6.562294 8.739560 6.640861 4.303679 3.807492 6.575203 5.784131 1.493402 2.514419 3.785079 7.341579 2.508303 5.017367 6.958368 0.000000 4.497852 4.467195 2.848064 3.505368 4.752301 6.064597 2.436706 3.847740 7.010806 7.063121 4.681070 1.401713 5.919880 6.658687 2.775822 8.343443 0.000000 2.689990 4.546904 4.932108 5.120705 4.570605 5.531178 2.447868 3.823054 6.698152 6.512151 4.842179 2.802371 5.942996 5.891924 1.398143 7.999058 2.423201 0.000000 3.985854 5.017200 4.187128 4.734224 5.175233 6.341411 2.817596 4.335891 7.338017 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74382 1.22404 0.97458 1.00929 1.08941 0.92822 1.79139 1.80170 1.79585 0.22763 0.22682 0.22759 0.78519 0.91637 0.83863 0.69921 0.89941 0.80677 1.13246 0.85916 0.97576 0.85694 1.29474 1.05981 1.04492 0.39420 0.29044 0.23574 1.13236 0.85930 0.95101 0.88038 1.12060 1.06972 1.24753 0.28528 0.25464 0.44860 1.13245 0.85920 0.97170 0.85410 1.17491 1.20747 1.02914 0.31574 0.33256 0.32808 1.17427 0.81380 0.75037 0.42051 0.90040 0.81897 0.92379 -0.10481 0.23773 -0.14930 1.17439 0.81377 0.76023 0.38824 0.92481 0.73717 0.92211 -0.16213 0.18630 -0.09303 1.17430 0.81366 0.75273 0.40096 0.88004 0.90700 0.83664 -0.00215 -0.21022 0.10001 1.17450 0.81361 0.78511 0.40468 0.92184 0.78373 0.80744 0.10844 0.12226 0.11876 1.17441 0.81397 0.76296 0.36208 0.91736 0.73810 0.92964 -0.17662 0.19951 -0.22429 1.17434 0.81392 0.74984 0.55716 0.93222 0.78256 0.92352 0.24365 0.25783 0.21349 1.17437 0.81388 0.75731 0.54167 0.96069 0.73591 0.92599 0.10231 0.21722 0.06880 1.17428 0.81379 0.75404 0.44437 0.89523 0.89664 0.84284 -0.08976 -0.03387 0.09690 1.17433 0.81401 0.74818 0.55248 0.91981 0.78095 0.94003 0.03057 0.25262 0.20593 1.17413 0.81426 0.71997 0.74388 0.94685 0.93677 0.87613 0.25592 0.23890 0.15818 1.17433 0.81375 0.74288 0.71325 0.83370 0.94580 0.82835 0.06596 0.07840 0.17026 1.17416 0.81429 0.72445 0.72488 0.89556 0.92797 0.92818 0.17788 0.22855 0.23114 1.17435 0.81398 0.75323 0.54969 0.88584 0.91824 0.82274 0.17081 0.05244 0.23004 1.17436 0.81402 0.75393 0.51523 0.86976 0.93771 0.81919 0.05442 0.15032 0.16036 1.17438 0.81411 0.75583 0.52775 0.88341 0.92965 0.80923 0.12627 0.03981 0.15485 1.17449 0.81370 0.80106 0.27415 0.80549 0.91238 0.77857 0.07322 0.10193 0.16335 1.17433 0.81431 0.75430 0.66539 0.96840 0.71008 0.97152 0.19685 0.06381 0.18573 0.52069 0.22917 0.51278 0.22901 0.51972 0.23977 0.50811 0.25354 0.50333 0.22319 0.51535 0.25693 0.51402 0.22431 0.51386 0.25816 0.50925 0.25523 0.51052 0.25872 0.51278 0.22658 0.51639 0.24244 0.51279 0.24561 0.51477 0.24999 0.51293 0.23936 -1.0658 1.2700 -2.5129 3.0105 -104.9718 -120.6838 -129.2264 0.5100 5.7165 1.9995 13.3222 -2.3898 -10.9324 0.5100 5.7165 1.9995 -15.0946 -25.3822 -66.7704 -67.6045 -35.6653 -48.6887 11.7222 -9.4660 -19.0053 -4.7349 -4789.7167 -1886.4030 -1455.4647 117.9751 17.7023 90.4556 -266.7271 -64.6926 -272.6735 -1048.0063 -1048.4070 -607.9811 -74.1117 2.1120 21.0560 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 0 287.63309999999984 AuxInfo=1/0/N:16,14,21,19,17,18,13,11,10,9,6,5,12,15,7,8,20,1,2,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36ClO1OO1C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s5s7;;s6s9;s5;s7;s9s11;s6;s1s7;s9;s12;s15;s17s18;s3s4s12;s3;s10;s11;s13;s14;s14;s14;s17;s16;s16;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.503571 0.000000 6.495586 4.901199 0.000000 5.562472 3.150299 2.325183 0.000000 3.759293 2.439550 4.935761 3.059343 0.000000 4.901040 2.984996 5.760315 3.582403 1.434663 0.000000 2.803951 2.390646 3.718916 2.930062 2.597779 3.915695 0.000000 3.108360 1.265414 4.360068 2.690175 1.486982 2.551472 1.535899 0.000000 5.881401 5.190288 6.865157 5.113066 2.860858 2.489492 5.231500 4.347067 0.000000 5.820198 4.385338 6.646787 4.582787 2.443183 1.416445 5.028677 3.824158 1.416711 0.000000 3.835733 3.673256 5.191617 3.770584 1.423078 2.465709 2.933013 2.508283 2.447683 2.794211 0.000000 4.117813 3.325054 2.398020 2.449159 3.489762 4.700837 1.428843 2.593047 5.905642 5.748481 3.705253 0.000000 4.973131 4.882858 6.181916 4.747859 2.466527 2.858265 4.330303 3.810741 1.419646 2.433254 1.404226 4.991438 0.000000 5.565284 2.829427 6.112265 3.797936 2.589673 1.514469 4.540030 3.036622 3.855780 2.528760 3.876559 5.258958 4.371508 0.000000 1.826003 3.215475 4.819598 4.335148 3.508694 4.868217 1.411180 2.561282 5.940210 5.895630 3.554432 2.423231 4.889878 5.554967 0.000000 7.219868 6.686283 8.114346 6.455236 4.378352 3.875747 6.705655 5.864526 1.517504 2.556200 3.841146 7.319282 2.552863 5.080020 7.358681 0.000000 4.621589 4.562018 2.733797 3.700547 4.787964 6.068745 2.474222 3.891640 7.061648 7.055727 4.764194 1.418725 5.996230 6.669432 2.796059 8.415854 0.000000 2.773767 4.485771 5.017301 5.160251 4.802517 6.198337 2.477398 3.874732 7.087578 7.173599 4.648019 2.830760 5.909992 6.904833 1.408060 8.446067 2.442167 0.000000 4.095135 5.033861 4.141695 4.896466 5.325485 6.706003 2.859697 4.391771 7.584934 7.679040 5.161153 2.452991 6.400028 7.379744 2.429286 8.926946 1.408263 1.412677 0.000000 5.322018 3.566768 1.397795 1.255445 3.596754 4.471208 2.519749 2.970214 5.773534 5.464718 4.012590 1.494307 5.117304 4.855224 3.794007 7.126693 2.526491 4.325040 3.820493 0.000000 7.751723 5.685319 1.482087 2.715529 5.645761 6.167469 4.947838 5.262745 7.256378 6.936202 6.002635 3.759776 6.807989 6.348181 6.167999 8.384174 4.215198 6.475626 5.622656 2.432556 0.000000 6.763525 5.077610 7.424317 5.280008 3.434280 2.164039 6.009409 4.709507 2.169490 1.097316 3.891467 6.698385 3.425714 2.699283 6.909903 2.750221 8.040551 8.214526 8.713316 6.283011 7.549825 0.000000 3.387998 3.940510 4.947046 3.978956 2.178905 3.456183 2.517457 2.702150 3.435938 3.889597 1.095390 3.229821 2.162546 4.763275 2.870087 4.713932 4.044082 3.765160 4.270762 3.870431 5.964002 4.986844 0.000000 5.409632 5.819613 6.668494 5.531464 3.456628 3.954831 4.934781 4.679508 2.182707 3.431530 2.171753 5.503680 1.096589 5.468055 5.316044 2.761413 6.316707 6.151667 6.609323 5.734155 7.340254 4.336694 2.489184 0.000000 5.182723 2.567955 6.674576 4.433149 2.967867 2.176056 4.624908 3.103091 4.494623 3.233859 4.293797 5.535546 4.908528 1.103813 5.441498 5.732315 6.898133 6.820365 7.449885 5.360499 7.050105 3.410883 5.083916 5.986995 0.000000 5.764880 2.568809 5.338459 3.046647 2.852173 2.168842 4.281121 2.908671 4.536158 3.304507 4.196520 4.761194 4.879308 1.104798 5.446162 5.812203 6.164324 6.710494 7.010139 4.163246 5.480570 3.543353 4.951137 5.956014 1.758830 0.000000 6.588375 3.918137 6.886306 4.564862 3.488572 2.165316 5.603802 4.116631 4.020243 2.605606 4.626081 6.254670 4.842554 1.104035 6.633166 4.987939 7.672349 7.982867 8.433615 5.711890 6.935519 2.308234 5.603899 5.916209 1.797964 1.800542 0.000000 5.713948 5.384597 2.334887 3.970884 5.582622 6.781308 3.452617 4.755816 7.721144 7.724057 5.546957 2.166045 6.691754 7.333395 3.888268 9.020645 1.092417 3.439051 2.181778 2.715928 3.730733 8.672391 4.870014 6.971646 7.654684 6.725282 8.282355 0.000000 7.873803 7.024418 8.726052 6.903373 4.891866 4.082074 7.374086 6.360925 2.180801 2.667343 4.626860 8.015533 3.471318 5.028476 8.092158 1.103128 9.195967 9.258192 9.760684 7.714501 8.877119 2.400676 5.590742 3.829045 5.675402 5.829570 4.704999 9.797965 0.000000 7.842497 7.253773 7.994151 6.542882 4.886805 4.495872 7.044000 6.346288 2.176357 3.249392 4.223087 7.463411 2.913531 5.710786 7.765503 1.106906 8.487265 8.752084 9.080545 7.160805 8.162885 3.454105 4.992623 2.893543 6.482800 6.298789 5.613543 8.980369 1.784899 0.000000 7.229097 7.198167 8.816100 7.235070 4.890907 4.554754 7.093241 6.343883 2.177153 3.327384 4.174441 7.811153 2.834025 5.815159 7.553842 1.105841 8.824685 8.591602 9.179917 7.801655 9.211958 3.585051 4.915090 2.741804 6.326405 6.615901 5.792347 9.490591 1.786781 1.778389 0.000000 2.878138 5.271001 6.085051 6.232608 5.604724 6.987170 3.457790 4.732111 7.761903 7.914586 5.367054 3.924471 6.551673 7.712896 2.172185 9.068953 3.440649 1.093877 2.188441 5.418744 7.551681 8.957841 4.451783 6.700826 7.530490 7.601781 8.790730 4.355806 9.900277 9.420662 9.098957 0.000000 4.947347 6.096684 4.774245 5.849987 6.400505 7.787859 3.954174 5.485741 8.568734 8.729372 6.154520 3.446743 7.335200 8.470486 3.422335 9.865885 2.177274 2.173640 1.094489 4.701923 6.223075 9.772629 5.208687 7.445096 8.536762 8.079275 9.521956 2.524184 10.736750 9.969579 10.080436 2.519907 0.000000 7.913249 5.838570 2.131347 2.693937 5.376912 5.764490 5.153262 5.291530 6.590259 6.341379 5.634119 4.110301 6.244237 6.058390 6.432385 7.599235 4.731871 6.863845 6.119006 2.724001 1.102837 6.904952 5.717532 6.749592 6.887128 5.287400 6.534253 4.361552 8.071379 7.292606 8.467179 7.944585 6.782114 0.000000 8.548579 6.677144 2.057341 3.782291 6.660541 7.239172 5.760557 6.242410 8.212025 7.972849 6.914203 4.454877 7.697793 7.446709 6.874732 9.289500 4.599224 6.990835 5.967391 3.312654 1.098775 8.595208 6.774983 8.137970 8.138244 6.572459 8.027538 3.878440 9.818202 8.991943 10.098388 8.030480 6.397553 1.817257 0.000000 7.911485 5.441623 2.130785 2.699902 5.755680 6.121247 5.151443 5.260599 7.521312 6.995625 6.355407 4.101739 7.212929 6.035100 6.422296 8.695372 4.708313 6.844362 6.092585 2.723047 1.102824 7.513216 6.428007 7.871038 6.687062 5.059090 6.581441 4.330098 9.079665 8.565668 9.570091 7.923356 6.748937 1.797276 1.817016 0.000000 0.3407855 0.2273996 0.1737312 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= 243 243 244 244 244 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 11349 LenP2D= 35961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.23D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1340.87641900113 -1340.85121583967 0.025203161460 -1341.13826412212 -0.287048282453 -1341.18651720785 -0.048253085728 -1341.29306572914 -0.106548521294 -1341.29729789831 -0.004232169168 -1341.29843851023 -0.001140611916 -1341.29867306629 -0.000234556066 -1341.29869366990 -0.000020603611 -1341.29869555153 -0.000001881621 -1341.29868335772 0.000012193804 -1341.29868375346 -0.000000395740 -1341.29868362298 0.000000130483 -1341.29868392246 -0.000000299482 -1341.29868393560 -0.000000013144 -1341.29868393616 -0.000000000551 -1341.29868393629 -0.000000000131 -1341.29868393627 0.000000000013 -1341.29868393633 -0.000000000056 -1341.29868394 19 1.336997612208e+03 -6.703786950391e+03 2.248005866808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.19306897e-01 4.99658260e-01 -9.88640774e-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 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035015067 0.017011833 0.027977786 -0.019462250 -0.046337097 0.062845747 -0.013173716 0.010944812 0.007811687 0.051087019 -0.036115794 -0.028808242 0.001657388 -0.001599668 -0.000134155 0.005836872 -0.003819622 0.006342525 0.004576201 -0.000738835 -0.004063035 0.011265958 0.038293868 -0.057251471 0.005835660 0.001049492 -0.005642883 -0.004194419 -0.000082158 0.001192836 -0.012540953 0.005011341 -0.007976979 -0.002220587 -0.006151954 -0.001712681 0.001225544 -0.000810593 -0.001873349 -0.003964860 -0.006112464 0.017458285 -0.023312301 -0.006416596 -0.017666492 0.010862310 -0.000485612 -0.005700439 -0.009322175 -0.001452287 -0.004781455 0.000313979 0.007657465 0.002047730 -0.008281779 0.005449599 -0.004640928 -0.037822255 0.034284699 0.024481071 -0.007193831 -0.002061698 0.000751189 0.004690008 0.000113159 0.002999833 0.001311979 0.000197272 0.000787993 0.000651103 -0.000167654 -0.006015378 -0.001492697 0.003534800 0.001941251 0.001504842 0.002263609 -0.000581976 0.005921561 0.000350265 -0.001364572 -0.000563653 -0.000729529 -0.000523099 0.002106083 0.000245756 0.003577233 0.000804163 -0.003216760 -0.002980548 -0.000110684 0.002584663 -0.003610863 0.000702325 0.001670746 0.001100679 -0.001494644 0.002103412 -0.000763681 0.000648441 -0.004172639 -0.004774414 -0.002389350 -0.006440983 -0.001199295 0.001523653 -0.005854846 0.000750094 0.062845747 0.015077028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1341.32508027458 -1341.32515307147 -0.000072796894 -1341.32515218535 0.000000886127 -1341.32526576717 -0.000113581824 -1341.32526519176 0.000000575414 -1341.32526613603 -0.000000944268 -1341.32526633807 -0.000000202043 -1341.32526634988 -0.000000011811 -1341.32526635185 -0.000000001970 -1341.32526635194 -0.000000000092 -1341.32526635197 -0.000000000027 -1341.32526635199 -0.000000000018 -1341.32526635 12 1.335684581769e+03 -6.645808053904e+03 2.220022457931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.709024 -18.817332 -18.770355 -18.750234 -10.040028 -9.992700 -9.981638 -9.957894 -9.948977 -9.946851 -9.937666 -9.932462 -9.929976 -9.922312 -9.920598 -9.913150 -9.910033 -9.903555 -9.900607 -9.895989 -9.874667 -9.187969 -7.013822 -7.000044 -6.999523 -1.018303 -0.947419 -0.938921 -0.825387 -0.784248 -0.775477 -0.725700 -0.713235 -0.699369 -0.687778 -0.662982 -0.637474 -0.616129 -0.598387 -0.576722 -0.547940 -0.534708 -0.520611 -0.500198 -0.479514 -0.459631 -0.445239 -0.433911 -0.432300 -0.422913 -0.413599 -0.405505 -0.400142 -0.387009 -0.385380 -0.378998 -0.377199 -0.367265 -0.359776 -0.358846 -0.351216 -0.349436 -0.346693 -0.340438 -0.326035 -0.323866 -0.313700 -0.306430 -0.300608 -0.296224 -0.294955 -0.273530 -0.266908 -0.253287 -0.238952 -0.234555 -0.222527 -0.213703 -0.198184 -0.100255 -0.086422 -0.060964 -0.034837 -0.024202 -0.010876 -0.002517 0.036075 0.084262 0.086518 0.093366 0.096622 0.098351 0.104044 0.116901 0.125834 0.128334 0.141490 0.146939 0.151267 0.151944 0.162803 0.166255 0.169245 0.170438 0.174356 0.180261 0.185030 0.193848 0.199815 0.205151 0.212069 0.215485 0.223965 0.228842 0.232787 0.245788 0.249062 0.253752 0.257482 0.267687 0.271418 0.276172 0.284154 0.285591 0.288149 0.296092 0.305394 0.309614 0.317406 0.329238 0.338589 0.344690 0.346404 0.352143 0.356960 0.365408 0.371199 0.375142 0.379913 0.380614 0.386481 0.389388 0.400686 0.405069 0.407690 0.413471 0.423162 0.429813 0.431710 0.446165 0.461563 0.466717 0.471757 0.482168 0.493990 0.498470 0.512695 0.516805 0.526314 0.539763 0.546670 0.556185 0.563976 0.584433 0.595059 0.604513 0.621957 0.630330 0.640397 0.655583 0.664853 0.692639 0.719107 0.724540 0.728992 0.746115 0.748196 0.764154 0.778145 0.794836 0.804414 0.821158 0.823307 0.829191 0.853406 0.866694 0.892203 0.898290 0.918418 0.927504 0.936057 0.946851 0.979531 0.992710 1.000956 1.013180 1.022618 1.030289 1.042703 1.048640 1.063146 1.069905 1.071478 1.082225 1.119642 1.129664 1.143635 1.146068 1.171258 1.206935 1.220053 1.234178 1.241680 1.268890 1.274797 1.300463 1.352128 1.368176 1.448903 1.473306 1.699065 1.766063 1.779288 5.893865 5.909559 5.932155 8.852271 22.260492 22.406763 22.498098 22.502246 22.542039 22.545339 22.583864 22.587795 22.615847 22.640092 22.653613 22.665229 22.691687 22.701986 22.727961 22.777776 22.802259 41.506089 41.561577 41.580164 217.760185 137.016831 29.115974 29.116495 29.116274 15.955059 15.954866 15.955191 15.958438 15.953201 15.952330 15.954461 15.955362 15.954015 15.956196 15.955254 15.953060 15.953748 15.954372 15.953657 15.955885 15.955352 21.398263 20.479089 20.497544 20.497795 2.484961 2.613337 2.817821 1.809897 1.502795 2.300868 1.651887 1.614050 1.776450 1.716591 1.786077 1.536236 1.467516 1.607381 1.628823 1.534588 1.536556 1.759133 1.518348 1.463573 1.409713 1.463391 1.299054 1.292736 1.407030 1.959446 1.636825 1.702461 1.236663 1.387063 1.284513 1.191258 1.491941 1.163314 1.404404 1.344017 1.513149 1.323109 1.583893 1.542114 1.421102 2.141694 1.449517 1.396888 1.541586 1.461299 2.409073 2.280215 1.340689 2.455452 1.733652 1.263799 1.340904 2.374728 1.817970 1.885274 1.569478 1.402707 2.696810 1.972153 1.757510 2.051001 1.518133 1.593322 1.106051 1.128115 1.643965 1.386905 1.130323 1.241445 1.203887 1.529584 1.342066 1.143344 1.609284 1.200196 1.096132 1.478068 0.901721 1.147399 1.592496 1.473852 1.083052 1.895039 1.389870 1.281796 1.256961 1.304249 1.738248 1.290615 1.491582 1.425317 1.375129 1.390033 1.431211 1.380941 1.806617 1.573917 1.770221 1.622041 1.815114 1.632709 1.465038 1.744441 1.555268 1.621557 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57.393122 57.398044 57.389175 57.384460 105.847587 105.839240 105.841174 561.982558 1.335684581769D+03 PT8746.500S 2018-01-25T23:19:51.000+01:00 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 33 34 35 36 Cl O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.014064 -0.144188 -0.249410 -0.205341 0.214280 0.348139 0.347043 -0.040386 0.502886 -0.648526 -0.298161 0.205548 -0.418918 -0.864989 -0.366692 -0.827042 -0.371377 -0.249315 -0.215290 0.101664 -0.504716 0.250140 0.258209 0.240519 0.238354 0.273478 0.227724 0.261672 0.227985 0.235519 0.230763 0.260645 0.241175 0.241604 0.235239 0.247703 0.00000 -9.99270 -9.98164 -9.95789 -9.94898 -9.94685 -9.93767 -9.93246 -9.92998 -9.92231 -9.92060 -9.91315 -9.91003 -9.90355 -9.90061 -9.89599 -9.87467 -9.18797 -7.01382 -7.00004 -6.99952 -1.01830 -0.94742 -0.93892 -0.82539 -0.78425 -0.77548 -0.72570 -0.71324 -0.69937 -0.68778 -0.66298 -0.63747 -0.61613 -0.59839 -0.57672 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0.66273 0.98197 0.20018 0.05435 0.20378 0.51679 0.24559 0.51621 0.24368 0.51574 0.25142 0.50461 0.24089 0.50365 0.23535 0.51370 0.27854 0.51064 0.20760 0.51117 0.26086 0.50668 0.25954 0.50755 0.26104 0.51077 0.22566 0.51406 0.24586 0.50947 0.24525 0.51298 0.25238 0.50931 0.24383 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 Cl O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.026548 -0.183291 -0.288683 -0.238036 0.246430 0.353870 0.328599 0.003104 0.468926 -0.621262 -0.329871 0.091858 -0.396738 -0.809023 -0.277551 -0.810854 -0.349965 -0.238223 -0.213161 0.151594 -0.500326 0.237624 0.240107 0.232832 0.254503 0.260998 0.207761 0.281751 0.227974 0.233772 0.231416 0.263564 0.240077 0.245274 0.234641 0.246858 0.00000 -5.15106695e-01 -4.70789795e-01 -1.79435758e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3093 -1.1966 -4.5608 4.8936 -106.0168 -117.0068 -133.5203 -3.2226 2.0257 -3.4190 12.8312 1.8411 -14.6723 -3.2226 2.0257 -3.4190 -16.5067 -136.2796 -84.4199 -59.4050 -60.7509 -49.2606 13.2888 -51.7308 -35.2166 -2.8483 -4527.3963 -2727.9910 -1301.7958 195.1134 46.8396 298.1930 -150.0466 22.1212 -169.5306 -1094.5391 -969.9942 -693.7390 -77.5061 66.5349 108.5770 0 -1341.3252664 3.96E-9 1.394E-5 9.5396775,1.368824,-10.9085014,-2.3959166,1.5060259,-2.541964 C01 [X(C17H15Cl1O3)] -0.5151067 -0.4707898 -1.7943576 @ -0.000014821 -0.000009016 -0.000009590 -0.000029164 0.000008222 -0.000013700 0.000004681 0.000010229 -0.000000281 -0.000021309 0.000025501 -0.000027285 -0.000020387 -0.000016601 0.000032600 -0.000011282 0.000007997 0.000015348 -0.000017998 -0.000009570 0.000005395 0.000051811 -0.000006076 -0.000019486 0.000006013 -0.000010728 0.000016181 0.000019522 0.000001657 -0.000000401 0.000019496 0.000002641 -0.000016762 -0.000015584 0.000024920 -0.000019262 -0.000020266 0.000007048 -0.000000441 0.000009311 -0.000015039 -0.000038359 0.000019400 0.000017745 0.000015196 -0.000015270 -0.000001246 0.000006713 0.000011466 -0.000007309 0.000001767 -0.000008746 -0.000001265 0.000001535 0.000003151 0.000011877 -0.000007766 0.000021862 -0.000044121 0.000036762 0.000003080 -0.000003452 -0.000013476 -0.000004764 -0.000001225 0.000002371 -0.000005114 -0.000000319 0.000005116 0.000004458 -0.000003697 0.000001865 -0.000007835 0.000002286 0.000012261 0.000000431 0.000004083 0.000014736 -0.000002168 -0.000001841 0.000003610 0.000002935 -0.000000685 -0.000007924 0.000002135 -0.000005546 0.000002708 0.000005905 0.000008177 -0.000001519 0.000011008 0.000003434 0.000011093 0.000003287 0.000000661 -0.000001684 -0.000002455 -0.000001303 0.000002821 0.000000609 0.000000383 -0.000001264 0.000000993 -0.000000009 -0.000006281 -0.000004391 0.000002186 -0.000002598 287.63309999999984 AuxInfo=1/0/N:16,14,21,19,17,18,13,11,10,9,6,5,12,15,7,8,20,1,2,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36ClO1OO1C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s5s7;;s6s9;s5;s7;s9s11;s6;s1s7;s9;s12;s15;s17s18;s3s4s12;s3;s10;s11;s13;s14;s14;s14;s17;s16;s16;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000247598 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H15ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.63309999999984 0 1 AuxInfo=1/0/N:16,14,21,19,17,18,13,11,10,9,6,5,12,15,7,8,20,1,2,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36ClO1OO1C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s5s7;;s6s9;s5;s7;s9s11;s6;s1s7;s9;s12;s15;s17s18;s3s4s12;s3;s10;s11;s13;s14;s14;s14;s17;s16;s16;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3167.inp" -scrdir="/scratch/" chk=000247598-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000247598 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000101 0.000035 0.135501 0.028815 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.646072e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1748.7757517782 248 576 248 79 79 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 36 36 36 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 0 287.63309999999984 AuxInfo=1/0/N:16,14,21,19,17,18,13,11,10,9,6,5,12,15,7,8,20,1,2,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36ClO1OO1C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s5s7;;s6s9;s5;s7;s9s11;s6;s1s7;s9;s12;s15;s17s18;s3s4s12;s3;s10;s11;s13;s14;s14;s14;s17;s16;s16;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.503571 0.000000 6.495586 4.901200 0.000000 5.562472 3.150299 2.325183 0.000000 3.759292 2.439550 4.935761 3.059343 0.000000 4.901040 2.984995 5.760315 3.582403 1.434663 0.000000 2.803950 2.390646 3.718917 2.930063 2.597780 3.915695 0.000000 3.108359 1.265414 4.360069 2.690176 1.486982 2.551471 1.535899 0.000000 5.881401 5.190288 6.865157 5.113066 2.860858 2.489492 5.231500 4.347067 0.000000 5.820197 4.385338 6.646787 4.582787 2.443182 1.416445 5.028677 3.824157 1.416711 0.000000 3.835732 3.673256 5.191618 3.770585 1.423078 2.465709 2.933014 2.508283 2.447683 2.794211 0.000000 4.117813 3.325054 2.398021 2.449159 3.489763 4.700837 1.428843 2.593047 5.905643 5.748482 3.705253 0.000000 4.973130 4.882858 6.181917 4.747860 2.466528 2.858265 4.330304 3.810740 1.419646 2.433254 1.404226 4.991439 0.000000 5.565284 2.829426 6.112265 3.797937 2.589674 1.514470 4.540031 3.036622 3.855781 2.528761 3.876560 5.258959 4.371508 0.000000 1.826002 3.215475 4.819599 4.335148 3.508694 4.868216 1.411180 2.561281 5.940210 5.895629 3.554432 2.423231 4.889878 5.554967 0.000000 7.219867 6.686282 8.114346 6.455235 4.378351 3.875746 6.705655 5.864525 1.517503 2.556200 3.841146 7.319282 2.552862 5.080020 7.358681 0.000000 4.621589 4.562018 2.733797 3.700547 4.787964 6.068745 2.474222 3.891640 7.061648 7.055727 4.764194 1.418724 5.996230 6.669432 2.796059 8.415853 0.000000 2.773767 4.485772 5.017301 5.160252 4.802517 6.198337 2.477398 3.874732 7.087578 7.173598 4.648019 2.830759 5.909992 6.904834 1.408060 8.446066 2.442167 0.000000 4.095135 5.033862 4.141696 4.896467 5.325485 6.706003 2.859697 4.391771 7.584935 7.679040 5.161154 2.452991 6.400028 7.379745 2.429286 8.926946 1.408263 1.412678 0.000000 5.322018 3.566769 1.397795 1.255445 3.596754 4.471208 2.519750 2.970215 5.773535 5.464718 4.012591 1.494307 5.117304 4.855224 3.794007 7.126693 2.526491 4.325040 3.820493 0.000000 7.751722 5.685319 1.482087 2.715529 5.645762 6.167469 4.947838 5.262745 7.256378 6.936202 6.002635 3.759776 6.807989 6.348181 6.167999 8.384173 4.215198 6.475625 5.622656 2.432555 0.000000 6.763525 5.077610 7.424318 5.280008 3.434281 2.164040 6.009410 4.709507 2.169491 1.097317 3.891467 6.698386 3.425714 2.699284 6.909904 2.750220 8.040551 8.214526 8.713316 6.283012 7.549826 0.000000 3.387997 3.940509 4.947046 3.978956 2.178904 3.456182 2.517457 2.702149 3.435938 3.889597 1.095390 3.229821 2.162547 4.763276 2.870087 4.713932 4.044082 3.765160 4.270761 3.870431 5.964002 4.986844 0.000000 5.409631 5.819612 6.668494 5.531464 3.456627 3.954831 4.934780 4.679507 2.182706 3.431529 2.171752 5.503680 1.096588 5.468055 5.316044 2.761413 6.316707 6.151666 6.609323 5.734155 7.340253 4.336694 2.489184 0.000000 5.182723 2.567955 6.674577 4.433150 2.967868 2.176057 4.624909 3.103092 4.494624 3.233860 4.293797 5.535546 4.908529 1.103813 5.441499 5.732314 6.898134 6.820366 7.449886 5.360499 7.050106 3.410883 5.083916 5.986995 0.000000 5.764880 2.568809 5.338460 3.046648 2.852174 2.168843 4.281122 2.908672 4.536158 3.304507 4.196521 4.761194 4.879309 1.104798 5.446162 5.812202 6.164324 6.710494 7.010140 4.163246 5.480571 3.543354 4.951137 5.956014 1.758830 0.000000 6.588375 3.918137 6.886306 4.564863 3.488572 2.165316 5.603803 4.116632 4.020243 2.605606 4.626081 6.254671 4.842554 1.104035 6.633166 4.987938 7.672349 7.982867 8.433616 5.711890 6.935519 2.308234 5.603899 5.916209 1.797964 1.800542 0.000000 5.713947 5.384597 2.334887 3.970884 5.582622 6.781307 3.452616 4.755815 7.721144 7.724056 5.546957 2.166044 6.691753 7.333395 3.888268 9.020644 1.092417 3.439051 2.181778 2.715928 3.730733 8.672391 4.870013 6.971645 7.654684 6.725282 8.282355 0.000000 7.873803 7.024418 8.726052 6.903373 4.891866 4.082074 7.374086 6.360925 2.180801 2.667343 4.626860 8.015534 3.471319 5.028477 8.092158 1.103128 9.195967 9.258192 9.760685 7.714502 8.877119 2.400676 5.590743 3.829045 5.675402 5.829571 4.704999 9.797964 0.000000 7.842497 7.253772 7.994151 6.542882 4.886805 4.495871 7.044001 6.346287 2.176357 3.249392 4.223087 7.463412 2.913531 5.710786 7.765504 1.106906 8.487265 8.752084 9.080545 7.160805 8.162885 3.454105 4.992623 2.893543 6.482801 6.298789 5.613542 8.980368 1.784899 0.000000 7.229097 7.198167 8.816101 7.235071 4.890907 4.554754 7.093241 6.343883 2.177153 3.327384 4.174441 7.811154 2.834025 5.815160 7.553843 1.105841 8.824685 8.591603 9.179918 7.801656 9.211958 3.585051 4.915091 2.741805 6.326406 6.615902 5.792347 9.490591 1.786781 1.778389 0.000000 2.878139 5.271002 6.085052 6.232608 5.604724 6.987170 3.457790 4.732111 7.761903 7.914586 5.367054 3.924471 6.551673 7.712896 2.172185 9.068953 3.440650 1.093878 2.188441 5.418744 7.551681 8.957841 4.451783 6.700825 7.530491 7.601782 8.790731 4.355806 9.900278 9.420662 9.098957 0.000000 4.947347 6.096685 4.774246 5.849988 6.400505 7.787859 3.954173 5.485741 8.568734 8.729372 6.154520 3.446743 7.335200 8.470486 3.422335 9.865885 2.177275 2.173640 1.094489 4.701923 6.223075 9.772630 5.208687 7.445096 8.536763 8.079276 9.521957 2.524185 10.736751 9.969579 10.080437 2.519907 0.000000 7.913249 5.838570 2.131347 2.693937 5.376912 5.764490 5.153262 5.291531 6.590259 6.341380 5.634119 4.110301 6.244237 6.058391 6.432386 7.599235 4.731871 6.863845 6.119006 2.724001 1.102837 6.904952 5.717532 6.749593 6.887128 5.287401 6.534254 4.361552 8.071379 7.292606 8.467179 7.944585 6.782114 0.000000 8.548579 6.677144 2.057340 3.782291 6.660541 7.239172 5.760557 6.242410 8.212025 7.972849 6.914204 4.454877 7.697793 7.446709 6.874731 9.289500 4.599224 6.990835 5.967391 3.312653 1.098775 8.595208 6.774982 8.137970 8.138244 6.572459 8.027539 3.878440 9.818203 8.991943 10.098388 8.030480 6.397552 1.817257 0.000000 7.911485 5.441623 2.130785 2.699902 5.755681 6.121247 5.151443 5.260600 7.521312 6.995626 6.355407 4.101739 7.212930 6.035101 6.422296 8.695372 4.708314 6.844362 6.092586 2.723047 1.102825 7.513217 6.428007 7.871038 6.687063 5.059091 6.581442 4.330098 9.079666 8.565668 9.570092 7.923356 6.748938 1.797276 1.817016 0.000000 C17H15ClO3 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 0 287.63309999999984 AuxInfo=1/0/N:16,14,21,19,17,18,13,11,10,9,6,5,12,15,7,8,20,1,2,4,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36ClO1OO1C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;;s2s5s7;;s6s9;s5;s7;s9s11;s6;s1s7;s9;s12;s15;s17s18;s3s4s12;s3;s10;s11;s13;s14;s14;s14;s17;s16;s16;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3407855 0.2273996 0.1737312 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= 12880 NPrTT= 65465 LenC2= 11349 LenP2D= 35961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.23D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 243 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1340.92458505278 -1340.35726005039 0.567325002391 -1340.92938214862 -0.572122098225 -1341.25017967891 -0.320797530289 -1341.27712687450 -0.026947195591 -1341.31993993525 -0.042813060748 -1341.32402988725 -0.004089952005 -1341.32512662650 -0.001096739250 -1341.32521495439 -0.000088327886 -1341.32523250939 -0.000017555007 -1341.32523470532 -0.000002195929 -1341.32521187817 0.000022827154 -1341.32521153603 0.000000342134 -1341.32521220803 -0.000000671993 -1341.32521232999 -0.000000121963 -1341.32521240722 -0.000000077231 -1341.32521241130 -0.000000004076 -1341.32521241146 -0.000000000157 -1341.32521241154 -0.000000000084 -1341.32521241157 -0.000000000028 -1341.32521241 20 1.335684890422e+03 -6.645808742288e+03 2.220022887676e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408883. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 5.15D+02 1.24D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.88D+02 3.03D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 7.95D-01 8.88D-02. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 6.05D-04 1.72D-03. 83 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.16D-07 2.72D-05. 14 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 8.15D-12 3.36D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.77D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 532 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.988 -8.779 200.710 -9.406 6.991 171.945 454.192 -24.350 361.338 -31.752 17.308 372.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3339.200S 2018-01-25T23:34:01.000+01:00 -100.70903 -18.81732 -18.77034 -18.75024 -10.04002 -9.99269 -9.98164 -9.95789 -9.94897 -9.94685 -9.93767 -9.93246 -9.92998 -9.92231 -9.92058 -9.91313 -9.91002 -9.90355 -9.90060 -9.89598 -9.87467 -9.18797 -7.01383 -7.00005 -6.99953 -1.01830 -0.94742 -0.93891 -0.82539 -0.78424 -0.77548 -0.72570 -0.71323 -0.69937 -0.68778 -0.66298 -0.63747 -0.61613 -0.59839 -0.57672 -0.54794 -0.53470 -0.52061 -0.50020 -0.47951 -0.45963 -0.44524 -0.43391 -0.43229 -0.42291 -0.41359 -0.40550 -0.40014 -0.38701 -0.38538 -0.37900 -0.37720 -0.36726 -0.35977 -0.35884 -0.35121 -0.34944 -0.34669 -0.34044 -0.32603 -0.32386 -0.31369 -0.30643 -0.30061 -0.29622 -0.29495 -0.27353 -0.26690 -0.25328 -0.23894 -0.23456 -0.22252 -0.21370 -0.19819 -0.10026 -0.08642 -0.06096 -0.03483 -0.02420 -0.01087 -0.00252 0.03608 0.08428 0.08654 0.09338 0.09663 0.09835 0.10404 0.11690 0.12583 0.12833 0.14149 0.14694 0.15127 0.15195 0.16282 0.16626 0.16925 0.17042 0.17436 0.18026 0.18504 0.19385 0.19983 0.20515 0.21207 0.21551 0.22398 0.22885 0.23279 0.24580 0.24906 0.25375 0.25750 0.26766 0.27142 0.27617 0.28415 0.28560 0.28814 0.29609 0.30540 0.30962 0.31741 0.32926 0.33858 0.34469 0.34645 0.35217 0.35696 0.36541 0.37122 0.37515 0.37994 0.38062 0.38649 0.38938 0.40074 0.40507 0.40775 0.41349 0.42318 0.42983 0.43174 0.44618 0.46156 0.46672 0.47176 0.48220 0.49400 0.49848 0.51269 0.51681 0.52628 0.53977 0.54666 0.55621 0.56397 0.58444 0.59505 0.60451 0.62197 0.63032 0.64040 0.65559 0.66486 0.69266 0.71912 0.72455 0.72900 0.74610 0.74821 0.76416 0.77816 0.79487 0.80443 0.82116 0.82333 0.82920 0.85342 0.86671 0.89221 0.89828 0.91843 0.92750 0.93606 0.94684 0.97954 0.99269 1.00096 1.01318 1.02262 1.03028 1.04272 1.04866 1.06315 1.06991 1.07147 1.08224 1.11964 1.12967 1.14366 1.14608 1.17126 1.20693 1.22006 1.23416 1.24169 1.26888 1.27479 1.30044 1.35211 1.36817 1.44887 1.47328 1.69910 1.76609 1.77928 5.89384 5.90954 5.93213 8.85225 22.26050 22.40677 22.49810 22.50225 22.54205 22.54534 22.58387 22.58780 22.61585 22.64010 22.65362 22.66524 22.69169 22.70200 22.72797 22.77778 22.80227 41.50610 41.56159 41.58016 217.76018 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 Cl O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.026523 -0.183295 -0.288717 -0.238151 0.246718 0.353805 0.328653 0.002954 0.468917 -0.621426 -0.329908 0.091817 -0.396668 -0.809080 -0.277559 -0.810868 -0.349894 -0.238272 -0.213191 0.151842 -0.500363 0.237685 0.240112 0.232823 0.254500 0.261010 0.207766 0.281741 0.227975 0.233770 0.231410 0.263578 0.240077 0.245267 0.234645 0.246849 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 Cl O O O C C C C C C C C C C C C C C C C C -0.026523 -0.183295 -0.288717 -0.238151 0.246718 0.353805 0.328653 0.002954 0.468917 -0.383741 -0.089796 0.091817 -0.163845 -0.085804 -0.277559 -0.117712 -0.068154 0.025306 0.026886 0.151842 0.226398 0.00000 3.32825624e-01 8.77034769e-01 -1.68104581e+00 2.54988078e+02 -8.77896508e+00 2.00710176e+02 -9.40606409e+00 6.99145276e+00 1.71944560e+02 -24.4551 -5.4771 -4.8867 0.0002 0.0007 0.0010 3.4179 14.8700 25.9054 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.1103 14.8531 25.8566 47.7274 57.3841 79.3357 96.5890 109.3818 125.7990 136.8197 142.8043 185.2704 200.5747 203.1694 211.8690 233.1511 251.5667 279.7752 296.2626 319.4523 333.7580 369.1198 395.4746 411.2072 441.9619 449.9548 488.6383 497.2350 537.1353 547.3609 575.6376 612.4057 678.8684 686.6566 697.4249 708.9620 721.0152 756.7820 762.5913 791.4805 810.4551 837.5009 881.8324 891.1095 930.0044 934.7640 944.1698 968.6754 988.3463 990.9697 1023.7615 1044.5656 1048.2031 1053.9020 1076.8315 1114.6436 1120.1042 1146.5474 1149.3913 1167.2196 1183.0636 1193.6722 1246.0015 1250.5599 1262.7611 1291.5094 1365.9590 1375.3395 1392.8314 1397.0152 1405.6278 1415.4244 1421.9232 1437.6784 1451.4017 1451.7735 1463.7570 1466.5635 1469.2342 1476.3016 1492.6380 1548.9610 1558.2917 1581.1511 1593.2146 1617.8727 1621.9297 2977.1717 2986.5785 3006.1526 3055.2327 3074.6896 3086.5968 3087.9051 3108.5987 3118.1578 3122.5914 3148.5045 3150.5795 3151.0501 3171.7057 3187.8373 1.0286 5.3437 3.8748 5.8766 5.2835 4.5807 1.3455 3.3796 4.8962 4.0740 10.7068 1.7844 4.0925 3.8886 1.6116 4.9338 7.5613 4.5650 2.9335 4.8224 7.3536 5.7585 9.2960 5.6759 2.9702 3.2756 5.4235 6.0567 5.0304 3.5092 3.9221 5.8185 5.8106 4.5730 7.4631 6.5705 5.3305 3.3443 2.4285 5.3068 2.0748 1.5510 4.9492 1.2780 1.3860 8.7157 3.9857 1.3717 1.4723 1.3499 1.5292 1.5903 1.6287 3.5866 4.3178 1.2630 2.3099 1.6540 1.5824 1.7699 1.6306 1.4332 3.0855 2.9230 3.2485 1.5478 10.6132 5.5618 1.9066 1.2969 1.4342 2.5878 1.2749 2.4766 1.0650 1.0496 1.0520 1.1469 1.0639 1.1758 2.7342 7.4198 7.1708 7.6181 7.6039 8.7364 6.7223 1.0376 1.0363 1.0295 1.0969 1.0960 1.1012 1.0989 1.1046 1.0910 1.0875 1.0959 1.0890 1.1036 1.0944 1.0970 0.0004 0.0007 0.0015 0.0079 0.0103 0.0170 0.0074 0.0238 0.0457 0.0449 0.1286 0.0361 0.0970 0.0946 0.0426 0.1580 0.2819 0.2105 0.1517 0.2900 0.4826 0.4623 0.8566 0.5655 0.3418 0.3907 0.7630 0.8823 0.8551 0.6195 0.7657 1.2857 1.5778 1.2704 2.1388 1.9458 1.6327 1.1285 0.8321 1.9587 0.8030 0.6410 2.2675 0.5979 0.7063 4.4870 2.0934 0.7584 0.8474 0.7811 0.9443 1.0224 1.0544 2.3471 2.9499 0.9245 1.7075 1.2811 1.2317 1.4207 1.3447 1.2032 2.8223 2.6933 3.0519 1.5211 11.6674 6.1985 2.1792 1.4912 1.6695 3.0546 1.5188 3.0160 1.3219 1.3033 1.3280 1.4534 1.3531 1.5099 3.5892 10.4887 10.2593 11.2213 11.3719 13.4732 10.4191 5.4186 5.4459 5.4815 6.0326 6.1047 6.1812 6.1736 6.2892 6.2499 6.2478 6.4007 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