Gaussian 09 GINC-KIMIK2029 CBGUSER 000101302 EM64L-G09RevD.01 28-Jul-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 221.61979999999988 0 1 AuxInfo=1/0/N:9,7,12,13,10,11,6,14,8,1,5,3,4,2/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1/rA:26ClSO1O1NCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s2;s7;s8;s8;s10;s11;s1s12s13;s6;s6;s7;s7;s5;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-870.inp" -scrdir="/scratch/" chk=000101302.chk nprocshared=4 mem=7GB #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 000101302 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 35 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 3 4 5 8 6 19 7 15 16 9 17 18 10 11 20 21 22 12 23 13 24 14 25 14 26 1.7208 1.4504 1.4503 1.7 1.7677 1.4791 1.0277 1.5238 1.0946 1.0948 1.5222 1.0967 1.096 1.384 1.3842 1.0944 1.0947 1.0947 1.3948 1.0856 1.3949 1.0855 1.395 1.087 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 3 4 4 5 2 2 6 5 5 5 7 7 15 6 6 6 9 9 17 2 2 10 7 7 7 20 20 21 8 8 12 8 8 13 10 10 14 11 11 14 1 1 12 2 2 2 2 2 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 8 5 8 8 6 19 19 7 15 16 15 16 16 9 17 18 17 18 18 10 11 11 20 21 22 21 22 22 12 23 23 13 24 24 14 25 25 14 26 26 12 13 13 120.2116 109.377 107.9612 108.9046 106.9487 101.8558 119.947 118.3556 115.6401 110.3676 110.4911 108.7904 109.1674 109.4396 108.5531 112.7422 109.7987 109.0514 108.8127 109.1911 107.0843 119.225 119.2104 121.5645 111.6416 110.037 110.9669 107.6718 108.3898 108.0016 119.2182 121.9145 118.8651 119.2215 121.9017 118.8766 120.0073 119.2072 120.7854 119.9989 119.2026 120.7985 120.0036 120.0067 119.9896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 4 4 5 5 2 2 2 19 19 19 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 2 2 11 11 2 2 10 10 8 8 23 23 8 8 24 24 10 10 25 25 11 11 26 26 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 19 6 19 6 19 10 11 10 11 10 11 7 15 16 7 15 16 9 17 18 9 17 18 9 17 18 20 21 22 20 21 22 20 21 22 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 1 13 1 13 1 12 1 12 -54.0628 154.4862 172.759 21.308 60.0069 -91.4442 -154.8826 25.1831 -24.2063 155.8594 90.0025 -89.9318 150.4436 29.6049 -89.4697 -57.3641 -178.2028 62.7226 -59.3348 62.1672 179.2094 62.291 -176.207 -59.1647 -179.0301 -57.5281 59.5141 64.1705 -176.3358 -56.8614 -57.8891 61.6047 -178.921 -174.453 -54.9593 64.5151 -179.9221 -0.4672 0.0105 179.4654 179.9325 0.114 -0.0002 -179.8187 -0.021 179.8659 -179.4926 0.3942 0.0003 -179.9352 179.8243 -0.1112 179.9488 0.0212 0.0638 -179.8638 -179.9384 -0.0108 -0.0039 179.9237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 6786 NPrTT= 33224 LenC2= 6080 LenP2D= 19584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.84D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00234 0.00328 0.00351 0.00481 0.00786 0.01722 0.02105 0.02152 0.02156 0.02180 0.02187 0.02233 0.02256 0.02313 0.03469 0.04619 0.04840 0.05570 0.05591 0.05772 0.07856 0.08434 0.09034 0.09180 0.10170 0.12143 0.12718 0.13521 0.14485 0.15404 0.15833 0.15972 0.15986 0.16005 0.16016 0.16271 0.17175 0.17835 0.20307 0.21367 0.21995 0.22427 0.22770 0.22954 0.24611 0.24997 0.25173 0.29921 0.30845 0.31410 0.33049 0.33958 0.34038 0.34193 0.34274 0.34304 0.34681 0.34994 0.35165 0.35207 0.35288 0.35334 0.41343 0.42586 0.43322 0.43922 0.46171 0.46519 0.47966 0.48733 0.94521 RFO step: Lambda=-7.79409650D-08. 1 2 3 0.00141136 0.00000126 0.00000000 0.00000394 0.00000389 0.00000389 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 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 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 3.43436 3.06918 3.06945 3.44271 3.59719 2.79414 1.94935 2.92555 2.08928 2.10280 2.91292 2.09552 2.09454 2.65562 2.65522 2.08452 2.08816 2.08938 2.67032 2.06916 2.67110 2.06877 2.66637 2.06629 2.66552 2.06623 2.17454 1.83458 1.85438 1.82779 1.86209 1.89890 2.05542 1.90324 2.05151 1.90839 1.86637 1.96587 1.90867 1.92043 1.89272 1.97471 1.90852 1.87266 1.92207 1.92541 1.85613 2.06209 2.06464 2.15628 1.93027 1.93675 1.93589 1.89540 1.87875 1.88495 2.06242 2.10404 2.11622 2.06232 2.10392 2.11644 2.07374 2.10639 2.10302 2.07375 2.10601 2.10339 2.07260 2.07295 2.13757 -0.80963 3.07763 -3.12685 0.76041 1.17060 -1.22532 -2.72922 0.39335 -0.37637 2.74619 1.58678 -1.57384 2.76141 0.69663 -1.38088 -1.18874 3.02967 0.95217 -1.12681 1.02242 3.02865 0.91138 3.06060 -1.21635 2.98860 -1.14536 0.86086 0.99471 3.09940 -1.08852 -1.14701 0.95768 3.05295 3.09260 -1.08590 1.00937 -3.14081 0.03481 0.02089 -3.08668 3.13948 -0.03563 -0.02224 3.08583 -0.00178 -3.13483 3.10554 -0.02751 0.00444 3.13636 -3.10338 0.02855 3.13938 -0.01541 -0.01075 3.11765 -3.14074 0.01405 0.01050 -3.11789 0.00003 -0.00005 -0.00004 0.00007 -0.00003 0.00007 0.00008 0.00006 0.00002 0.00001 0.00003 0.00001 0.00001 0.00004 0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00005 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 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 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 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 0.00000 -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 0.00006 0.00002 0.00001 0.00036 0.00020 0.00032 0.00011 0.00008 0.00005 0.00001 0.00013 0.00005 0.00001 0.00005 0.00005 0.00003 0.00004 0.00003 0.00002 0.00003 0.00001 0.00003 0.00005 0.00003 0.00005 0.00003 -0.00007 0.00007 -0.00004 -0.00001 0.00011 -0.00007 -0.00016 0.00014 0.00001 0.00009 0.00000 -0.00007 -0.00002 0.00006 -0.00006 -0.00003 0.00002 0.00001 0.00006 0.00001 -0.00008 0.00002 0.00002 -0.00005 -0.00006 0.00009 0.00003 0.00000 -0.00006 0.00000 0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00005 -0.00047 -0.00055 -0.00042 -0.00050 -0.00051 -0.00059 -0.00004 -0.00024 -0.00008 -0.00028 -0.00007 -0.00026 -0.00025 -0.00027 -0.00016 -0.00010 -0.00012 0.00000 0.00012 0.00019 0.00011 0.00016 0.00023 0.00015 0.00010 0.00018 0.00010 0.00006 0.00007 0.00015 0.00000 0.00002 0.00010 0.00006 0.00007 0.00016 -0.00019 -0.00003 0.00002 0.00018 0.00017 -0.00004 -0.00003 -0.00024 0.00000 0.00005 -0.00016 -0.00011 0.00003 -0.00005 0.00024 0.00016 0.00004 0.00000 -0.00001 -0.00005 -0.00005 -0.00002 0.00003 0.00006 -0.00001 -0.00018 -0.00017 0.00004 -0.00027 -0.00014 0.00004 0.00010 0.00002 0.00000 -0.00007 -0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00005 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00003 0.00002 -0.00006 0.00003 0.00001 0.00011 -0.00003 0.00020 0.00019 0.00012 0.00004 -0.00011 -0.00018 -0.00006 0.00005 -0.00005 0.00001 0.00002 -0.00004 0.00000 0.00003 0.00003 -0.00006 -0.00001 -0.00005 -0.00002 0.00004 0.00001 0.00003 0.00004 -0.00006 0.00003 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00027 -0.00068 -0.00021 -0.00061 -0.00022 -0.00063 0.00019 0.00032 0.00018 0.00031 0.00013 0.00027 -0.00116 -0.00120 -0.00123 -0.00082 -0.00086 -0.00089 -0.00008 -0.00004 -0.00006 0.00011 0.00015 0.00013 -0.00013 -0.00010 -0.00012 0.00010 0.00011 0.00011 0.00010 0.00012 0.00012 0.00012 0.00013 0.00013 0.00004 0.00007 -0.00010 -0.00007 -0.00004 -0.00004 0.00011 0.00010 0.00002 0.00005 -0.00002 0.00002 -0.00002 -0.00005 -0.00002 -0.00004 -0.00008 0.00007 -0.00011 0.00003 0.00008 -0.00006 0.00011 -0.00004 0.00005 -0.00016 -0.00015 0.00040 -0.00007 0.00018 0.00015 0.00018 0.00007 0.00001 0.00006 0.00003 0.00004 0.00007 0.00007 0.00000 0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00003 0.00004 0.00001 0.00003 0.00002 -0.00011 0.00010 -0.00001 -0.00007 0.00014 -0.00006 -0.00003 0.00014 0.00023 0.00028 0.00012 -0.00003 -0.00013 -0.00012 -0.00012 0.00003 -0.00002 0.00002 0.00008 -0.00003 -0.00008 0.00005 0.00006 -0.00011 -0.00008 0.00004 0.00002 0.00004 -0.00006 0.00004 0.00005 -0.00007 0.00001 0.00007 -0.00006 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00004 -0.00074 -0.00123 -0.00063 -0.00111 -0.00073 -0.00122 0.00015 0.00009 0.00010 0.00004 0.00006 0.00000 -0.00140 -0.00146 -0.00138 -0.00093 -0.00099 -0.00090 0.00004 0.00015 0.00005 0.00027 0.00037 0.00028 -0.00003 0.00007 -0.00002 0.00015 0.00018 0.00027 0.00011 0.00013 0.00022 0.00018 0.00020 0.00029 -0.00015 0.00004 -0.00009 0.00010 0.00014 -0.00008 0.00008 -0.00014 0.00001 0.00010 -0.00018 -0.00009 0.00001 -0.00010 0.00023 0.00012 -0.00004 0.00007 -0.00013 -0.00002 0.00003 -0.00008 0.00014 0.00003 3.43441 3.06902 3.06930 3.44312 3.59712 2.79432 1.94950 2.92572 2.08935 2.10281 2.91298 2.09555 2.09458 2.65569 2.65529 2.08452 2.08817 2.08941 2.67029 2.06919 2.67108 2.06880 2.66640 2.06631 2.66555 2.06625 2.17443 1.83468 1.85437 1.82772 1.86224 1.89884 2.05539 1.90339 2.05173 1.90867 1.86649 1.96584 1.90854 1.92031 1.89260 1.97473 1.90850 1.87268 1.92215 1.92538 1.85604 2.06215 2.06470 2.15617 1.93020 1.93679 1.93591 1.89544 1.87869 1.88499 2.06247 2.10396 2.11623 2.06239 2.10387 2.11642 2.07376 2.10639 2.10300 2.07376 2.10601 2.10337 2.07263 2.07296 2.13752 -0.81038 3.07640 -3.12748 0.75930 1.16986 -1.22655 -2.72907 0.39344 -0.37628 2.74623 1.58684 -1.57384 2.76000 0.69517 -1.38225 -1.18966 3.02869 0.95127 -1.12676 1.02257 3.02870 0.91165 3.06098 -1.21608 2.98856 -1.14529 0.86084 0.99486 3.09958 -1.08825 -1.14690 0.95781 3.05317 3.09277 -1.08570 1.00966 -3.14096 0.03485 0.02080 -3.08658 3.13962 -0.03571 -0.02216 3.08569 -0.00177 -3.13473 3.10536 -0.02760 0.00445 3.13627 -3.10315 0.02867 3.13933 -0.01535 -0.01087 3.11763 -3.14071 0.01397 0.01064 -3.11787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000017 0.006521 0.001412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.122110e-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 1 2 2 2 2 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 3 4 5 8 6 19 7 15 16 9 17 18 10 11 20 21 22 12 23 13 24 14 25 14 26 1.8174 1.6241 1.6243 1.8218 1.9036 1.4786 1.0315 1.5481 1.1056 1.1128 1.5415 1.1089 1.1084 1.4053 1.4051 1.1031 1.105 1.1057 1.4131 1.095 1.4135 1.0947 1.411 1.0934 1.4105 1.0934 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 6 5 5 5 7 7 15 6 6 6 9 9 17 2 2 10 7 7 7 20 20 21 8 8 12 8 8 13 10 10 14 11 11 14 1 1 12 2 2 2 2 2 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 8 5 8 8 6 19 19 7 15 16 15 16 16 9 17 18 17 18 18 10 11 11 20 21 22 21 22 22 12 23 23 13 24 24 14 25 25 14 26 26 12 13 13 124.5919 105.1138 106.2482 104.7245 106.6899 108.7988 117.7668 109.0478 117.5426 109.3427 106.9353 112.6358 109.359 110.0325 108.4446 113.1424 109.3502 107.2954 110.1266 110.3181 106.3482 118.1493 118.2952 123.5458 110.5964 110.9678 110.9183 108.5985 107.6446 107.9998 118.1678 120.5523 121.2504 118.1624 120.5459 121.2632 118.8167 120.6873 120.4942 118.8173 120.6653 120.5151 118.7512 118.771 122.4736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 8 8 3 3 4 4 5 5 2 2 2 19 19 19 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 2 2 11 11 2 2 10 10 8 8 23 23 8 8 24 24 10 10 25 25 11 11 26 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 19 6 19 6 19 10 11 10 11 10 11 7 15 16 7 15 16 9 17 18 9 17 18 9 17 18 20 21 22 20 21 22 20 21 22 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 1 13 1 13 1 12 1 -46.3886 176.3351 -179.1553 43.5684 67.0704 -70.2059 -156.3727 22.5372 -21.5645 157.3453 90.9156 -90.1745 158.2169 39.9141 -79.1183 -68.1097 173.5875 54.5551 -64.5612 58.5804 173.5288 52.2181 175.3596 -69.692 171.2339 -65.6245 49.3239 56.9926 177.5825 -62.3676 -65.7187 54.8711 174.9211 177.1929 -62.2173 57.8326 -179.955 1.9944 1.1966 -176.8539 179.8791 -2.0416 -1.2742 176.8052 -0.1019 -179.6123 177.9343 -1.5761 0.2544 179.7005 -177.8105 1.6355 179.873 -0.8831 -0.6157 178.6282 -179.9513 0.8049 0.6017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 221.61979999999988 AuxInfo=1/0/N:9,7,12,13,10,11,6,14,8,1,5,3,4,2/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1/rA:26ClSO1O1NCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s2;s7;s8;s8;s10;s11;s1s12s13;s6;s6;s7;s7;s5;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.256576 0.000000 6.844772 1.450386 0.000000 6.822545 1.450329 2.514767 0.000000 6.810620 1.700015 2.574842 2.567327 0.000000 6.717382 2.754662 3.159152 3.933459 1.479081 0.000000 8.091154 4.004979 4.291849 4.999052 2.465439 1.523774 0.000000 4.488888 1.767689 2.609518 2.592857 2.692502 3.204261 4.699256 0.000000 9.243869 4.275108 4.247848 5.133529 2.968032 2.536236 1.522236 5.415900 0.000000 4.000055 2.725621 3.838747 2.922663 3.467857 4.133132 5.540674 1.383974 6.376398 0.000000 4.000029 2.725569 2.949738 3.828461 3.467080 3.422245 4.928990 1.384154 5.715404 2.415942 0.000000 2.703350 4.023736 4.974600 4.299437 4.664366 5.048159 6.461479 2.396989 7.460998 1.394835 2.789649 0.000000 2.703360 4.023792 4.325723 4.959947 4.663947 4.484918 5.945479 2.397218 6.904772 2.789826 1.394873 2.416043 0.000000 1.720834 4.535743 5.170695 5.149384 5.159644 5.196386 6.639207 2.768054 7.692793 2.416152 2.416051 1.394995 1.394957 0.000000 6.678805 2.818480 2.721440 4.191921 2.125897 1.094634 2.148348 3.220980 2.792689 4.396893 3.080253 5.247811 4.206658 5.169485 0.000000 5.955617 3.224958 3.840804 4.350672 2.104656 1.094843 2.151981 3.091710 3.474032 3.798170 3.202974 4.477485 3.985293 4.558352 1.777514 0.000000 8.322770 4.418392 4.986093 5.185083 2.731229 2.157944 1.096703 5.065322 2.143984 5.668727 5.484324 6.577009 6.418957 6.913402 3.057187 2.468328 0.000000 8.249795 4.836123 4.980033 5.952862 3.407453 2.147857 1.095975 5.299999 2.148300 6.177783 5.274038 6.939449 6.148875 6.926867 2.462906 2.469398 1.763558 0.000000 7.115426 2.367646 3.471130 2.730093 1.027694 2.135260 2.737553 3.224694 3.300632 3.627240 4.185514 4.819528 5.252752 5.517952 3.021751 2.496932 2.578611 3.742163 0.000000 9.385281 3.901007 4.002217 4.492489 2.693022 2.844081 2.178001 5.280111 1.094394 6.148987 5.817161 7.354431 7.079473 7.761821 3.229145 3.825084 2.487159 3.070583 2.870291 0.000000 10.181641 5.351232 5.323796 6.139864 3.978516 3.478410 2.158124 6.474122 1.094708 7.388665 6.752281 8.446992 7.896518 8.673954 3.765518 4.292845 2.487331 2.450173 4.160569 1.767328 0.000000 9.252486 4.274633 3.881202 5.276709 3.307795 2.777449 2.169792 5.419603 1.094657 6.546166 5.530573 7.609010 6.755259 7.700081 2.587898 3.782477 3.063725 2.525419 3.902922 1.775346 1.771250 0.000000 4.844812 2.888524 4.191181 2.572168 3.542560 4.494700 5.762728 2.163863 6.504982 1.085559 3.407155 2.141480 3.875207 3.392074 4.929060 4.255524 5.735522 6.528022 3.438889 6.116887 7.481421 6.796116 0.000000 4.844969 2.888111 2.602507 4.187455 3.543573 3.260600 4.669566 2.163875 5.297755 3.407036 1.085536 3.875034 2.141619 3.392068 2.593088 3.270318 5.409968 4.916106 4.431934 5.508915 6.319347 4.929174 4.317113 0.000000 2.866369 4.871946 5.927862 4.907218 5.446563 5.915294 7.257146 3.378666 8.289284 2.146329 3.876542 1.086968 3.406345 2.163257 6.223487 5.293702 7.244964 7.759819 5.435913 8.126442 9.244183 8.522753 2.449305 4.961969 0.000000 2.866639 4.871891 4.935807 5.915885 5.446084 5.040596 6.421943 3.378873 7.378992 3.876730 2.146323 3.406449 1.086981 2.163372 4.599928 4.537756 6.987764 6.461214 6.110857 7.678275 8.330508 7.123510 4.962153 2.449443 4.313676 0.000000 1.0434916 0.2664398 0.2382860 -9.98637 -9.94933 -9.94507 -9.94290 -9.94258 -9.94024 -9.94006 -9.90495 -9.87839 -9.20882 -7.93706 -7.03421 -7.02079 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72778 -88.33658 -18.75542 -18.75374 -14.02304 -9.98637 -9.94933 -9.94507 -9.94290 -9.94258 -9.94024 -9.94006 -9.90495 -9.87839 -9.20882 -7.93706 -7.03421 -7.02079 -7.01998 -5.95702 -5.95442 -5.95221 -1.09482 -0.97132 -0.86324 -0.85535 -0.80933 -0.73295 -0.72231 -0.71348 -0.64396 -0.61619 -0.59635 -0.56531 -0.54578 -0.53492 -0.47706 -0.46407 -0.45016 -0.44778 -0.43090 -0.42400 -0.41493 -0.40127 -0.39148 -0.38724 -0.37500 -0.36294 -0.34906 -0.33279 -0.31784 -0.31451 -0.30249 -0.29166 -0.28798 -0.27192 -0.26752 -0.26335 -0.26062 -0.24992 -0.22093 -0.07863 -0.07182 -0.00944 0.00537 0.03945 0.04780 0.05422 0.07607 0.08737 0.09253 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-0.35669 1.60757 -0.18352 -0.47896 0.58219 0.25714 0.63397 -0.59544 -0.24876 0.97900 0.54030 -0.04355 0.78378 0.27339 0.27135 -0.53082 -1.47236 -0.36708 2.61912 -1.30565 1.17759 -0.02062 -0.00507 -0.16584 0.13620 -0.10600 -0.85743 -0.06214 -0.89338 -0.30340 -0.90985 0.15233 0.15011 0.40408 -0.35006 -0.06913 -0.26279 0.44850 -0.41018 -1.42561 0.74873 -1.08230 0.12479 1.64798 0.68277 -0.01423 0.19904 0.81508 -1.66595 -0.04991 -1.04680 2.09879 -1.15108 1.44653 -0.97066 -1.39771 2.54061 0.53207 -0.42985 0.08587 -0.05340 0.14141 -0.00405 0.10119 0.02469 -0.10545 -0.24496 -0.05880 0.05407 -0.09014 0.13663 0.00311 -0.01880 0.00049 0.00216 0.07637 -0.00481 0.01352 0.04710 -0.02205 -0.05088 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74382 1.22404 0.97442 1.00987 1.08987 0.92264 1.78627 1.79928 1.80329 0.22808 0.22743 0.22695 0.72031 0.88128 0.93396 0.58591 0.87666 0.94640 0.74089 1.22759 0.97478 1.00662 1.14957 0.39620 1.79954 1.79947 1.80013 0.20837 0.20816 0.20741 0.74816 0.74152 0.75343 0.45603 0.36697 0.25817 1.13254 0.85903 0.95899 1.01662 1.22585 1.21996 0.96255 0.43939 0.45457 0.26863 1.13253 0.85904 0.95755 1.02072 1.24070 1.01086 1.15970 0.46378 0.30380 0.41402 1.15922 0.83114 0.80718 0.81916 1.17101 0.94466 0.97786 0.47766 0.18377 0.25167 1.17431 0.81427 0.73509 0.60874 0.92865 0.76581 0.94715 0.11291 0.02269 0.20601 1.17426 0.81423 0.72727 0.59945 0.85362 0.90754 0.91487 0.04260 0.16529 0.17647 1.17424 0.81387 0.74832 0.51716 0.86347 0.88243 0.92500 -0.01354 0.13838 0.06122 1.17421 0.81439 0.72683 0.66613 0.88616 0.92144 0.91831 0.15045 0.19220 0.20765 1.17434 0.81402 0.75502 0.52470 0.89578 0.84419 0.89538 -0.00986 0.19260 0.15207 1.17434 0.81402 0.75619 0.50811 0.91487 0.82395 0.89874 0.04747 0.09842 0.17006 1.17435 0.81406 0.75414 0.50715 0.91259 0.82797 0.89284 0.07443 0.09038 0.12222 1.17435 0.81405 0.75336 0.51255 0.89595 0.85137 0.88679 -0.01126 0.21011 0.10615 1.17438 0.81397 0.75664 0.61003 0.81210 0.85792 0.92876 -0.01701 0.13986 0.09477 0.51626 0.24223 0.52187 0.24472 0.51867 0.28351 0.51674 0.26975 0.48384 0.18632 0.51206 0.25033 0.51558 0.27086 0.51404 0.27029 0.51221 0.20011 0.51304 0.20193 0.51433 0.22011 0.51445 0.22009 0.8945 -4.6784 -2.4066 5.3366 -99.4326 -107.1990 -94.4625 9.6739 4.0836 -5.5032 0.9321 -6.8343 5.9022 9.6739 4.0836 -5.5032 -55.5910 -23.0602 -13.0651 -3.7717 -5.5177 -16.5551 -1.7081 -4.3016 5.3844 -4.7952 -4545.4038 -1087.3175 -424.6214 158.2419 19.6142 145.4223 8.6469 33.2152 -36.3506 -915.3593 -793.0412 -242.4699 -27.3910 6.8219 46.8692 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 0 221.61979999999988 AuxInfo=1/0/N:9,7,12,13,10,11,6,14,8,1,5,3,4,2/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1/rA:26ClSO1O1NCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s2;s7;s8;s8;s10;s11;s1s12s13;s6;s6;s7;s7;s5;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.477482 0.000000 7.106757 1.624141 0.000000 7.115241 1.624285 2.876030 0.000000 7.270971 1.821806 2.738574 2.731581 0.000000 7.361751 2.831091 3.154251 4.103242 1.478594 0.000000 8.736382 4.143888 4.413568 5.157196 2.469680 1.548134 0.000000 4.573933 1.903551 2.826909 2.835093 3.029441 3.589098 5.084626 0.000000 9.928969 4.524082 4.518841 5.335047 3.040675 2.578480 1.541451 5.892393 0.000000 4.100687 2.849977 4.078361 3.093441 3.810918 4.571621 5.946727 1.405292 6.823784 0.000000 4.100954 2.851913 3.089182 4.089232 3.805578 3.855395 5.391024 1.405084 6.282144 2.476166 0.000000 2.785791 4.168169 5.212591 4.487625 5.042832 5.574042 6.954394 2.417935 7.981285 1.413070 2.849884 0.000000 2.785702 4.169813 4.482658 5.223813 5.038539 5.003547 6.485484 2.418044 7.523577 2.849890 1.413486 2.473382 0.000000 1.817383 4.660104 5.347845 5.356502 5.523436 5.725814 7.161182 2.756554 8.259432 2.430989 2.430967 1.410981 1.410531 0.000000 7.513015 2.849741 2.568976 4.304047 2.088292 1.105600 2.180327 3.689547 2.763712 4.898013 3.693796 5.884467 4.928383 5.867459 0.000000 6.578897 3.259084 3.722154 4.581180 2.165854 1.112752 2.194347 3.393503 3.529566 4.273521 3.466151 5.048140 4.385682 5.066298 1.799735 0.000000 8.837197 4.511890 5.112997 5.288304 2.702711 2.182666 1.108904 5.350539 2.186797 5.978450 5.828685 6.959535 6.830658 7.311426 3.092894 2.561197 0.000000 8.936991 4.957587 5.050926 6.122610 3.406597 2.155345 1.108383 5.667751 2.188856 6.584615 5.731504 7.450739 6.708736 7.477566 2.545175 2.423422 1.774850 0.000000 7.245584 2.368483 3.623139 2.794734 1.031550 2.158913 2.840231 3.269743 3.535806 3.675554 4.242359 4.882443 5.321357 5.557942 3.010898 2.546494 2.649947 3.800813 0.000000 9.914582 4.059096 4.203953 4.588001 2.701440 2.816448 2.188415 5.640868 1.103081 6.481057 6.240934 7.742791 7.542941 8.178619 3.056749 3.864414 2.570428 3.105938 3.125359 0.000000 10.869520 5.579961 5.616617 6.283271 4.015341 3.536234 2.194572 6.928546 1.105006 7.794805 7.328459 8.935098 8.531289 9.235321 3.798438 4.368450 2.507496 2.556502 4.347205 1.793134 0.000000 10.083761 4.660062 4.259305 5.630340 3.488143 2.864374 2.194434 6.042155 1.105652 7.133882 6.250271 8.272292 7.524205 8.413776 2.602281 3.826743 3.108857 2.528118 4.206266 1.782867 1.788457 0.000000 4.976602 2.953302 4.398577 2.625731 3.823633 4.860398 6.094991 2.176721 6.852209 1.094952 3.458921 2.191128 3.944029 3.435054 5.300995 4.720468 5.999137 6.864640 3.487733 6.362703 7.773232 7.270539 0.000000 4.976811 2.956505 2.626504 4.410268 3.814600 3.609783 5.108150 2.176292 5.873256 3.458700 1.094745 3.943773 2.191465 3.434825 3.152518 3.363943 5.735137 5.355668 4.477343 5.926633 6.931654 5.665865 4.347317 0.000000 2.913736 5.033872 6.190589 5.088859 5.841652 6.463345 7.766927 3.418958 8.808377 2.183910 3.943115 1.093436 3.458496 2.179971 6.865296 5.925788 7.653353 8.292096 5.531564 8.520614 9.721087 9.179024 2.539281 5.036894 0.000000 2.914139 5.035914 5.085780 6.202811 5.834705 5.581205 7.016239 3.418864 8.067850 3.943101 2.184023 3.458683 1.093403 2.179762 5.379009 4.910444 7.445758 7.089589 6.202825 8.198581 9.059684 7.965542 5.037144 2.539429 4.352856 0.000000 1.0402819 0.2313708 0.2124419 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 33224 LenC2= 5969 LenP2D= 19005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.42D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1411.77806225404 -1411.79054347968 -0.012481225640 -1412.19282659298 -0.402283113303 -1412.25364932237 -0.060822729395 -1412.34560224758 -0.091952925206 -1412.35015788159 -0.004555634006 -1412.35146797266 -0.001310091079 -1412.35172284460 -0.000254871933 -1412.35174243421 -0.000019589615 -1412.35174339536 -0.000000961149 -1412.35168513705 0.000058258315 -1412.35168555247 -0.000000415427 -1412.35168541416 0.000000138320 -1412.35168559609 -0.000000181930 -1412.35168560062 -0.000000004535 -1412.35168560112 -0.000000000502 -1412.35168560118 -0.000000000057 -1412.35168560122 -0.000000000043 -1412.35168560121 0.000000000015 -1412.35168560 19 1.409222411902e+03 -5.606271037084e+03 1.646967610011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.51921846e-01 -1.84062254e+00 -9.46821263e-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 17 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.039228551 -0.017753626 -0.002521178 0.032895051 -0.099048720 -0.055234229 -0.052622108 -0.005564244 0.167916488 -0.001108062 0.151128904 -0.096347253 -0.028064199 -0.029130861 -0.018659572 0.000040796 0.004935411 -0.007915191 -0.003970890 0.001916485 -0.000199348 0.022325064 -0.009854995 0.002607637 -0.006157439 0.000218154 0.000287142 0.005763968 0.004414684 -0.013568310 0.001403550 -0.009837883 0.010722687 0.005495942 0.004613422 -0.010964448 0.002006959 -0.008537597 0.010122636 -0.024943652 0.011215442 0.002140019 0.000653229 0.004011551 0.006343171 0.008723999 -0.008286526 -0.000758545 0.000851492 -0.001874578 -0.008133947 0.002381946 -0.007553740 0.001028984 0.001679858 0.005671559 0.004413356 0.001113557 0.005601023 -0.000248742 -0.006886104 -0.002888569 -0.000700771 -0.000032941 0.001728085 0.006858973 -0.003720227 0.005924456 -0.001878686 -0.004700056 0.002040866 0.004984312 0.004436455 0.000228358 -0.003104082 0.003205262 -0.003317064 0.002808898 0.167916488 0.032797202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1412.42162332804 -1412.42163925852 -0.000015930480 -1412.42163814832 0.000001110202 -1412.42163948256 -0.000001334235 -1412.42163951749 -0.000000034938 -1412.42163953295 -0.000000015453 -1412.42163953590 -0.000000002949 -1412.42163953601 -0.000000000119 -1412.42163953604 -0.000000000022 -1412.42163954 9 1.407372852491e+03 -5.499609104542e+03 1.595105061091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.726414 -88.313504 -18.771805 -18.771366 -14.038863 -9.999360 -9.973902 -9.956103 -9.955822 -9.953687 -9.953555 -9.947826 -9.911836 -9.882696 -9.205401 -7.904081 -7.031282 -7.017458 -7.016918 -5.923843 -5.922315 -5.921392 -0.986516 -0.891045 -0.843671 -0.841896 -0.795143 -0.725710 -0.720220 -0.705753 -0.642819 -0.610756 -0.598771 -0.563605 -0.544535 -0.515161 -0.471632 -0.461128 -0.450025 -0.443681 -0.431431 -0.422856 -0.415846 -0.399382 -0.387120 -0.381285 -0.370233 -0.357859 -0.355357 -0.324597 -0.318782 -0.310027 -0.302115 -0.291201 -0.272575 -0.265946 -0.257867 -0.248046 -0.247436 -0.245345 -0.226043 -0.094000 -0.087225 -0.082839 -0.036230 -0.025964 -0.010811 0.008753 0.052844 0.063432 0.085537 0.086287 0.102430 0.110328 0.122903 0.128299 0.131869 0.146282 0.155555 0.160884 0.168255 0.175611 0.182390 0.189762 0.200056 0.202346 0.211819 0.245813 0.262263 0.272837 0.276244 0.286411 0.297719 0.301534 0.302139 0.310201 0.314967 0.326586 0.340516 0.353327 0.358125 0.361944 0.369597 0.374858 0.379283 0.390043 0.405392 0.409587 0.412585 0.441720 0.459686 0.464463 0.486655 0.490919 0.525477 0.569679 0.575136 0.580905 0.588682 0.600827 0.615577 0.641507 0.663679 0.672277 0.677346 0.693398 0.720648 0.731529 0.770423 0.782024 0.798705 0.815080 0.834574 0.860490 0.883755 0.901635 0.917553 0.941203 0.942707 0.963025 0.979455 0.984579 1.009460 1.024995 1.072225 1.078873 1.088639 1.112231 1.126883 1.148209 1.186913 1.195951 1.287391 1.312097 1.355278 1.413117 1.437212 1.537156 5.048029 5.076918 5.127820 5.851982 5.883950 5.886515 7.362803 8.780261 22.227849 22.472868 22.484171 22.529473 22.587933 22.594956 22.643216 22.652440 22.733364 31.421839 41.435048 41.440784 191.605583 217.679695 137.016878 121.098417 29.118681 29.118763 22.047503 15.956780 15.953629 15.954640 15.954960 15.954912 15.955035 15.959155 15.958682 15.957720 21.398111 18.408020 20.478937 20.497574 20.497817 17.469735 17.476627 17.477679 2.554484 2.839669 1.963390 1.817348 2.325768 1.633053 1.976318 1.754417 2.268398 1.759384 1.497186 1.767905 1.321392 1.437081 1.909865 1.451058 1.352021 1.756132 1.730633 1.189697 1.139917 2.146114 1.339732 1.237345 1.948666 1.154562 1.414665 1.519861 1.392895 1.248338 1.070983 2.394014 1.160664 2.100251 1.954225 2.267204 2.309303 2.121537 1.750699 1.910797 3.241090 1.406211 2.699048 2.745429 2.869644 2.808815 1.423940 1.719765 1.159774 1.315307 1.227838 1.082631 1.287289 1.236974 1.312472 1.379200 1.236097 1.400756 1.169733 1.248481 0.959153 1.067663 1.198536 1.380668 1.266271 1.343180 1.430403 1.488725 1.387362 1.506070 1.280599 1.585344 1.426655 1.800538 1.647740 1.792587 1.540421 1.667313 1.755353 1.479974 2.380606 1.876876 1.980829 1.665300 2.172945 2.359446 1.887712 2.506432 2.020420 2.001945 2.664725 2.547446 2.337161 2.720236 2.882323 2.728424 2.244742 2.444306 2.314930 2.451198 2.609042 3.021717 2.542863 2.624358 2.627694 2.815848 2.581680 2.823579 2.722230 2.620310 2.741620 2.675676 2.917556 2.980555 2.884939 3.055252 2.982143 3.028294 2.999067 3.125335 3.109032 2.911383 2.588333 3.591943 2.657816 2.681435 2.610547 2.581570 2.931218 2.855190 2.867555 2.666221 3.499567 3.071508 4.714724 4.630950 13.859453 13.828955 13.877726 16.518126 16.513919 16.579925 29.752647 34.853422 57.407241 57.406686 57.411850 57.407551 57.395913 57.397381 57.375555 57.395280 57.383771 80.074833 105.854963 105.853107 495.387745 561.913344 1.407372852491D+03 PT3928.200S 2017-07-28T02:37:20.000+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 Cl S O O N C C C C C C C C C H H H H H H H H H H H H 0.019519 1.156968 -0.538116 -0.562710 -0.623343 -0.315646 -0.375619 -0.110537 -0.657768 -0.238235 -0.206172 -0.170139 -0.193410 -0.171440 0.241509 0.233410 0.197822 0.213520 0.329840 0.237602 0.213560 0.215666 0.287685 0.285027 0.265557 0.265452 0.00000 -9.99936 -9.97390 -9.95610 -9.95582 -9.95369 -9.95356 -9.94783 -9.91184 -9.88270 -9.20540 -7.90408 -7.03128 -7.01746 -7.01692 -5.92384 -5.92232 -5.92139 -0.98652 -0.89104 -0.84367 -0.84190 -0.79514 -0.72571 -0.72022 -0.70575 -0.64282 -0.61076 -0.59877 -0.56361 -0.54453 -0.51516 -0.47163 -0.46113 -0.45003 -0.44368 -0.43143 -0.42286 -0.41585 -0.39938 -0.38712 -0.38129 -0.37023 -0.35786 -0.35536 -0.32460 -0.31878 -0.31003 -0.30212 -0.29120 -0.27258 -0.26595 -0.25787 -0.24805 -0.24744 -0.24535 -0.22604 -0.09400 -0.08723 -0.08284 -0.03623 -0.02596 -0.01081 0.00875 0.05284 0.06343 0.08554 0.08629 0.10243 0.11033 0.12290 0.12830 0.13187 0.14628 0.15556 0.16088 0.16825 0.17561 0.18239 0.18976 0.20006 0.20235 0.21182 0.24581 0.26226 0.27284 0.27624 0.28641 0.29772 0.30153 0.30214 0.31020 0.31497 0.32659 0.34052 0.35333 0.35813 0.36194 0.36960 0.37486 0.37928 0.39004 0.40539 0.40959 0.41259 0.44172 0.45969 0.46446 0.48666 0.49092 0.52548 0.56968 0.57514 0.58090 0.58868 0.60083 0.61558 0.64151 0.66368 0.67228 0.67735 0.69340 0.72065 0.73153 0.77042 0.78202 0.79870 0.81508 0.83457 0.86049 0.88375 0.90164 0.91755 0.94120 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1.75435 -0.08398 -0.01804 -0.16514 -0.15657 -0.31323 -0.47398 0.87484 0.68915 -0.45176 -0.62927 0.30744 -0.06516 0.38873 -0.50942 0.13394 -0.20337 -0.30960 -1.58872 0.08325 0.32021 0.83384 0.70232 1.47724 0.97245 0.53712 0.68476 -0.01053 0.35595 1.43442 -1.11201 1.56116 -1.37567 2.13571 0.36647 -0.83081 -2.63958 -0.30580 -0.77248 -0.02254 0.10777 0.11782 -0.00425 0.09872 0.03715 -0.09599 -0.24241 -0.06537 -0.08292 0.01455 0.13238 -0.02447 0.00182 -0.00394 0.01220 0.07919 0.00386 0.03906 0.01451 -0.02063 -0.05005 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74384 1.22401 0.97470 1.01029 1.09063 0.92834 1.78433 1.79997 1.80309 0.22871 0.22773 0.22730 0.68939 0.88570 0.92753 0.60467 0.91497 0.96349 0.74103 1.22738 0.97774 1.00527 1.13871 0.58676 1.79670 1.79707 1.79691 0.20954 0.20895 0.20814 0.69433 0.70160 0.70851 0.47747 0.41003 0.31412 1.13286 0.85889 0.97993 1.01594 1.22628 1.20750 0.82987 0.48902 0.49967 0.29056 1.13287 0.85888 0.98069 1.01524 1.25126 0.93010 1.08034 0.50453 0.33706 0.44064 1.15958 0.83078 0.83946 0.85598 1.07509 0.96683 0.93508 0.45414 0.21618 0.19395 1.17435 0.81429 0.73466 0.63019 0.90964 0.77944 0.93579 0.13288 0.03253 0.19074 1.17432 0.81426 0.72717 0.61171 0.84079 0.89789 0.90786 0.03963 0.16119 0.17603 1.17446 0.81393 0.74911 0.58390 0.79710 0.85842 0.90993 0.00769 0.13733 0.04552 1.17424 0.81442 0.72553 0.67964 0.87556 0.91780 0.91358 0.14807 0.20208 0.20874 1.17439 0.81407 0.75627 0.54401 0.88890 0.84098 0.88157 -0.00312 0.20125 0.13975 1.17439 0.81407 0.75732 0.53532 0.90544 0.80940 0.89620 0.04456 0.11330 0.16235 1.17439 0.81410 0.75576 0.52217 0.90503 0.82083 0.88645 0.06716 0.10423 0.13334 1.17439 0.81409 0.75543 0.52511 0.88900 0.84189 0.88173 0.00356 0.20738 0.10245 1.17453 0.81400 0.75561 0.63289 0.76856 0.84538 0.91314 -0.00695 0.13887 0.06457 0.50865 0.24123 0.51482 0.26737 0.51322 0.29070 0.51165 0.27995 0.49043 0.20523 0.50744 0.24512 0.51102 0.27678 0.51002 0.27838 0.50561 0.20173 0.50567 0.20378 0.50938 0.22099 0.50939 0.22139 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 Cl S O O N C C C C C C C C C H H H H H H H H H H H H -0.028676 0.999719 -0.530518 -0.531612 -0.527062 -0.334522 -0.350861 -0.077396 -0.659662 -0.238067 -0.212354 -0.183446 -0.195032 -0.100582 0.250127 0.217815 0.196080 0.208408 0.304341 0.247445 0.212200 0.211592 0.292660 0.290558 0.269630 0.269216 0.00000 5.16804988e-01 -1.86325975e+00 -9.05039697e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3136 -4.7359 -2.3004 5.4264 -101.4663 -106.9386 -95.5481 11.1369 3.3855 -5.2651 -0.1486 -5.6209 5.7695 11.1369 3.3855 -5.2651 -88.0695 -21.7669 -12.2873 -10.5863 -8.3317 -10.8567 -5.4251 -5.0112 6.1467 -9.9542 -5334.6139 -1033.6921 -464.2876 124.1691 18.5216 86.7184 12.4425 41.7209 -31.8186 -1032.3878 -916.6397 -238.8115 -30.3489 7.4882 30.5339 0 -1412.4216395 6.812E-9 2.464E-5 -0.1104859,-4.1790242,4.2895101,8.2800305,2.5170319,-3.9144678 C01 [X(C9H12Cl1N1O2S1)] 0.516805 -1.8632598 -0.9050397 @ 0.000025939 -0.000015642 -0.000000641 0.000046841 0.000049387 0.000075447 0.000020854 0.000015366 -0.000045664 -0.000001650 -0.000034118 0.000026005 0.000004402 0.000002203 -0.000002014 0.000012979 0.000028493 0.000003779 -0.000027890 -0.000027449 0.000002063 -0.000099907 0.000031726 0.000013407 -0.000018905 -0.000001415 -0.000002771 0.000050052 -0.000016261 -0.000019882 0.000038425 -0.000037344 -0.000004247 -0.000018558 0.000013442 -0.000004763 -0.000023078 -0.000006921 0.000014229 -0.000000469 0.000002542 0.000005894 0.000004164 -0.000025510 0.000021474 -0.000002324 -0.000015318 -0.000002368 0.000007742 -0.000006665 -0.000018028 -0.000006927 -0.000010751 -0.000011660 0.000001249 0.000025087 -0.000078782 0.000003107 0.000009477 0.000001197 -0.000007672 0.000004557 -0.000005997 -0.000003483 0.000007058 0.000007115 -0.000008114 0.000014289 0.000007486 -0.000008421 0.000000748 0.000012358 0.000007508 0.000002188 0.000002320 0.000004137 -0.000009169 0.000004045 221.61979999999988 AuxInfo=1/0/N:9,7,12,13,10,11,6,14,8,1,5,3,4,2/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1/rA:26ClSO1O1NCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s2;s7;s8;s8;s10;s11;s1s12s13;s6;s6;s7;s7;s5;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000101302 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H12ClNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.61979999999988 0 1 AuxInfo=1/0/N:9,7,12,13,10,11,6,14,8,1,5,3,4,2/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1/rA:26ClSO1O1NCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s2;s7;s8;s8;s10;s11;s1s12s13;s6;s6;s7;s7;s5;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27520.inp" -scrdir="/scratch/" chk=000101302-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000101302 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 35 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000140 0.000032 0.033673 0.015097 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.269356e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1084.7094781423 180 408 180 61 61 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 26 26 26 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 0 221.61979999999988 AuxInfo=1/0/N:9,7,12,13,10,11,6,14,8,1,5,3,4,2/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1/rA:26ClSO1O1NCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s2;s7;s8;s8;s10;s11;s1s12s13;s6;s6;s7;s7;s5;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.477482 0.000000 7.106758 1.624141 0.000000 7.115241 1.624286 2.876030 0.000000 7.270971 1.821806 2.738573 2.731580 0.000000 7.361751 2.831091 3.154251 4.103242 1.478595 0.000000 8.736383 4.143888 4.413568 5.157195 2.469680 1.548134 0.000000 4.573933 1.903551 2.826910 2.835093 3.029441 3.589098 5.084626 0.000000 9.928969 4.524082 4.518840 5.335046 3.040674 2.578480 1.541451 5.892393 0.000000 4.100688 2.849978 4.078362 3.093441 3.810918 4.571622 5.946728 1.405293 6.823784 0.000000 4.100954 2.851913 3.089183 4.089232 3.805578 3.855396 5.391024 1.405084 6.282144 2.476166 0.000000 2.785792 4.168169 5.212592 4.487625 5.042831 5.574042 6.954394 2.417935 7.981285 1.413070 2.849885 0.000000 2.785702 4.169814 4.482659 5.223814 5.038539 5.003547 6.485484 2.418044 7.523576 2.849891 1.413485 2.473383 0.000000 1.817384 4.660103 5.347845 5.356502 5.523436 5.725814 7.161182 2.756553 8.259431 2.430989 2.430966 1.410981 1.410531 0.000000 7.513016 2.849740 2.568975 4.304046 2.088291 1.105600 2.180327 3.689546 2.763713 4.898013 3.693796 5.884466 4.928382 5.867458 0.000000 6.578898 3.259084 3.722155 4.581180 2.165854 1.112752 2.194347 3.393503 3.529566 4.273522 3.466152 5.048140 4.385682 5.066299 1.799735 0.000000 8.837198 4.511890 5.112997 5.288304 2.702712 2.182666 1.108904 5.350539 2.186797 5.978450 5.828685 6.959534 6.830658 7.311426 3.092894 2.561197 0.000000 8.936991 4.957587 5.050927 6.122611 3.406597 2.155345 1.108384 5.667751 2.188857 6.584615 5.731504 7.450739 6.708735 7.477566 2.545176 2.423421 1.774851 0.000000 7.245585 2.368483 3.623140 2.794734 1.031551 2.158914 2.840231 3.269744 3.535806 3.675555 4.242360 4.882443 5.321358 5.557943 3.010899 2.546495 2.649947 3.800813 0.000000 9.914583 4.059095 4.203953 4.588001 2.701440 2.816448 2.188415 5.640868 1.103080 6.481057 6.240934 7.742791 7.542941 8.178619 3.056749 3.864414 2.570428 3.105938 3.125359 0.000000 10.869520 5.579961 5.616616 6.283271 4.015341 3.536234 2.194572 6.928546 1.105006 7.794805 7.328459 8.935098 8.531288 9.235320 3.798439 4.368449 2.507496 2.556502 4.347205 1.793134 0.000000 10.083762 4.660062 4.259305 5.630340 3.488142 2.864374 2.194434 6.042155 1.105653 7.133882 6.250271 8.272292 7.524205 8.413776 2.602282 3.826743 3.108858 2.528118 4.206266 1.782868 1.788458 0.000000 4.976602 2.953303 4.398578 2.625731 3.823633 4.860398 6.094991 2.176721 6.852209 1.094951 3.458921 2.191127 3.944030 3.435054 5.300994 4.720469 5.999138 6.864640 3.487733 6.362703 7.773232 7.270539 0.000000 4.976812 2.956505 2.626504 4.410268 3.814600 3.609783 5.108150 2.176292 5.873256 3.458701 1.094745 3.943774 2.191466 3.434825 3.152517 3.363943 5.735137 5.355668 4.477344 5.926633 6.931654 5.665865 4.347318 0.000000 2.913736 5.033872 6.190590 5.088859 5.841652 6.463345 7.766927 3.418958 8.808377 2.183910 3.943115 1.093436 3.458497 2.179971 6.865295 5.925789 7.653354 8.292096 5.531564 8.520614 9.721087 9.179024 2.539281 5.036895 0.000000 2.914139 5.035915 5.085781 6.202812 5.834705 5.581206 7.016239 3.418865 8.067850 3.943102 2.184023 3.458685 1.093403 2.179762 5.379009 4.910444 7.445759 7.089589 6.202826 8.198581 9.059684 7.965542 5.037145 2.539430 4.352857 0.000000 C9H12ClNO2S 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 0 221.61979999999988 AuxInfo=1/0/N:9,7,12,13,10,11,6,14,8,1,5,3,4,2/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,12.1,13.1/rA:26ClSO1O1NCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;s5;s6;s2;s7;s8;s8;s10;s11;s1s12s13;s6;s6;s7;s7;s5;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0402819 0.2313708 0.2124419 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= 6786 NPrTT= 33224 LenC2= 5969 LenP2D= 19005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.42D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1411.81522017160 -1411.42769102022 0.387529151374 -1411.89875945313 -0.471068432910 -1412.07547979753 -0.176720344399 -1412.37852003677 -0.303040239233 -1412.37350318911 0.005016847654 -1412.38586684554 -0.012363656426 -1412.42136785895 -0.035501013409 -1412.42137548805 -0.000007629105 -1412.42152626009 -0.000150772037 -1412.42153525845 -0.000008998358 -1412.42163844506 -0.000103186616 -1412.42163748655 0.000000958509 -1412.42163871751 -0.000001230955 -1412.42163871234 0.000000005168 -1412.42163874711 -0.000000034771 -1412.42163874863 -0.000000001516 -1412.42163874885 -0.000000000219 -1412.42163874885 0.000000000001 -1412.42163874887 -0.000000000024 -1412.42163875 20 1.407372883675e+03 -5.499609126677e+03 1.595105126112e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662826. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.96D-15 1.23D-09 XBig12= 3.54D+02 8.06D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.96D-15 1.23D-09 XBig12= 1.19D+02 2.45D+00. 78 vectors produced by pass 2 Test12= 8.96D-15 1.23D-09 XBig12= 5.36D-01 1.17D-01. 78 vectors produced by pass 3 Test12= 8.96D-15 1.23D-09 XBig12= 6.90D-04 4.23D-03. 57 vectors produced by pass 4 Test12= 8.96D-15 1.23D-09 XBig12= 2.33D-07 4.33D-05. 8 vectors produced by pass 5 Test12= 8.96D-15 1.23D-09 XBig12= 4.47D-11 6.11D-07. 3 vectors produced by pass 6 Test12= 8.96D-15 1.23D-09 XBig12= 8.41D-15 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 380 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.430 -9.749 120.270 -6.025 -16.008 116.182 332.722 -29.450 243.513 -22.690 -65.128 275.280 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1099.600S 2017-07-28T02:42:13.000+02:00 -100.72641 -88.31350 -18.77180 -18.77137 -14.03886 -9.99936 -9.97390 -9.95610 -9.95582 -9.95368 -9.95355 -9.94783 -9.91184 -9.88270 -9.20540 -7.90408 -7.03128 -7.01746 -7.01692 -5.92384 -5.92231 -5.92139 -0.98652 -0.89104 -0.84367 -0.84189 -0.79514 -0.72571 -0.72022 -0.70575 -0.64282 -0.61075 -0.59877 -0.56360 -0.54453 -0.51516 -0.47163 -0.46113 -0.45003 -0.44368 -0.43143 -0.42285 -0.41585 -0.39938 -0.38712 -0.38128 -0.37023 -0.35786 -0.35536 -0.32460 -0.31878 -0.31003 -0.30212 -0.29120 -0.27257 -0.26595 -0.25787 -0.24804 -0.24744 -0.24534 -0.22604 -0.09400 -0.08722 -0.08284 -0.03623 -0.02596 -0.01081 0.00874 0.05284 0.06343 0.08554 0.08629 0.10243 0.11033 0.12290 0.12830 0.13187 0.14628 0.15555 0.16088 0.16826 0.17562 0.18240 0.18977 0.20005 0.20235 0.21182 0.24583 0.26227 0.27284 0.27625 0.28641 0.29771 0.30154 0.30214 0.31021 0.31497 0.32658 0.34052 0.35333 0.35813 0.36194 0.36960 0.37486 0.37928 0.39005 0.40539 0.40959 0.41259 0.44173 0.45968 0.46446 0.48665 0.49092 0.52548 0.56968 0.57513 0.58091 0.58868 0.60084 0.61558 0.64150 0.66368 0.67227 0.67734 0.69339 0.72064 0.73154 0.77043 0.78203 0.79871 0.81509 0.83458 0.86048 0.88375 0.90163 0.91755 0.94120 0.94270 0.96302 0.97945 0.98456 1.00946 1.02499 1.07222 1.07886 1.08864 1.11223 1.12688 1.14821 1.18691 1.19595 1.28740 1.31209 1.35528 1.41312 1.43719 1.53715 5.04803 5.07692 5.12783 5.85199 5.88396 5.88652 7.36281 8.78026 22.22785 22.47287 22.48417 22.52948 22.58793 22.59496 22.64321 22.65244 22.73337 31.42184 41.43505 41.44078 191.60559 217.67969 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 Cl S O O N C C C C C C C C C H H H H H H H H H H H H -0.028678 0.999579 -0.530511 -0.531589 -0.527013 -0.334497 -0.350880 -0.077333 -0.659660 -0.238006 -0.212420 -0.183423 -0.195036 -0.100586 0.250124 0.217803 0.196087 0.208411 0.304331 0.247451 0.212198 0.211593 0.292667 0.290552 0.269620 0.269216 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 Cl S O O N C C C C C C C C C -0.028678 0.999579 -0.530511 -0.531589 -0.222682 0.133429 0.053618 -0.077333 0.011581 0.054661 0.078132 0.086198 0.074180 -0.100586 0.00000 5.87799702e-01 -1.82808910e+00 -9.32949623e-01 2.08430261e+02 -9.74917040e+00 1.20269899e+02 -6.02481952e+00 -1.60078266e+01 1.16182473e+02 -8.0597 -3.4803 0.0013 0.0019 0.0021 4.3146 18.1286 32.2777 41.8293 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9154 32.2605 41.8050 66.7577 105.0220 120.6511 136.5412 159.1756 206.8408 225.2548 248.3614 264.4892 279.9663 315.8531 326.3141 368.7649 394.6631 408.8688 425.0173 464.0100 488.1505 504.4827 611.4835 694.5583 698.1115 714.9256 771.5596 813.8716 831.4431 832.3643 866.2487 908.8191 957.5379 958.8463 971.5467 976.5233 983.1902 1043.8291 1065.5437 1080.8690 1100.1304 1102.4162 1133.1358 1172.5898 1221.7721 1265.5130 1279.3524 1324.1694 1342.6005 1361.9215 1377.0530 1380.3564 1393.4503 1447.1748 1465.8704 1470.2192 1483.1875 1489.1658 1566.1075 1592.4037 2929.6022 2977.0373 2987.8851 3026.1032 3049.9717 3080.4386 3099.3247 3153.8042 3155.9269 3176.9961 3179.5326 3445.2683 4.8589 2.9974 3.3348 6.3504 3.5035 6.4895 4.8734 1.8974 7.9141 1.9296 7.1452 4.3791 3.6712 4.1120 2.4665 4.6282 13.6829 2.9111 6.5603 2.0046 7.5333 3.9973 7.1158 5.9592 3.2058 2.6527 1.2445 8.0586 1.2946 1.4009 2.6793 1.3614 1.3345 5.2771 1.4193 1.9917 6.8529 2.7257 3.0859 3.0076 1.5933 1.4910 1.8163 1.1282 1.2780 1.1781 1.2326 1.2649 1.3211 1.2497 3.0487 9.7562 1.2197 2.1380 1.0717 1.0504 1.0713 1.0552 6.1654 8.2487 1.0665 1.0601 1.0378 1.0991 1.0949 1.0999 1.0998 1.0898 1.0897 1.0960 1.0972 1.0764 0.0009 0.0018 0.0034 0.0167 0.0228 0.0557 0.0535 0.0283 0.1995 0.0577 0.2597 0.1805 0.1695 0.2417 0.1547 0.3708 1.2557 0.2867 0.6982 0.2543 1.0577 0.5994 1.5676 1.6938 0.9205 0.7988 0.4365 3.1450 0.5273 0.5719 1.1845 0.6625 0.7209 2.8585 0.7893 1.1190 3.9030 1.7498 2.0643 2.0702 1.1361 1.0676 1.3740 0.9139 1.1240 1.1117 1.1886 1.3067 1.4031 1.3658 3.4062 10.9525 1.3953 2.6382 1.3568 1.3377 1.3886 1.3787 8.9095 12.3237 5.3931 5.5354 5.4587 5.9300 6.0008 6.1493 6.2246 6.3865 6.3944 6.5178 6.5352 7.5277 0.3640 0.3016 1.1782 3.8612 2.6782 1.4219 6.5180 1.6903 1.0085 1.3219 2.2131 6.6145 1.8600 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