Gaussian 09 GINC-KIMIK2121 CBGUSER 000116400 EM64L-G09RevD.01 28-Aug-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 264.26029999999986 0 1 AuxInfo=1/0/N:17,18,19,20,11,12,15,16,6,7,8,9,4,5,13,14,10,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40S1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s4s5;s4s6;s5s7;s2s8;s3s9;s4s13;s5s14;s6;s7;s8;s9;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19483.inp" -scrdir="/scratch/" chk=000116400.chk nprocshared=8 mem=21GB #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 000116400 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 32 14 14 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 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 12 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 10 13 37 38 14 39 40 10 11 15 10 12 16 8 11 17 9 12 18 13 19 14 20 21 22 15 16 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.7094 1.4125 1.0102 1.0118 1.4125 1.0118 1.0102 1.4544 1.3948 1.3949 1.5071 1.3693 1.3693 1.3949 1.3948 1.4938 1.3949 1.3949 1.4937 1.3949 1.4968 1.3948 1.4967 1.0876 1.0861 1.3949 1.3948 1.088 1.0863 1.095 1.0949 1.096 1.0961 1.095 1.095 1.0959 1.0959 1.0918 1.0958 1.0958 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 13 13 37 14 14 39 10 10 11 10 10 12 8 8 11 9 9 12 6 6 13 7 7 14 1 1 4 4 4 6 5 5 7 2 2 8 3 3 9 4 4 13 5 5 14 6 6 6 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 37 38 38 39 40 40 11 15 15 12 16 16 11 17 17 12 18 18 13 19 19 14 20 20 4 5 5 6 21 21 7 22 22 8 15 15 9 16 16 13 23 23 14 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 121.1995 119.5565 119.2439 119.546 121.2075 119.2463 120.0264 119.9704 120.0032 118.1136 118.0661 123.8203 120.0094 121.0675 118.9232 120.0072 121.0706 118.9221 119.9976 119.8699 120.1325 119.9974 119.867 120.1356 122.2787 119.0445 118.6769 119.9925 119.8193 120.1882 118.0826 121.2301 120.6872 120.8546 119.1482 119.9972 120.8491 119.1514 119.9995 120.0001 120.0413 119.9586 118.0929 121.4378 120.4693 110.8396 110.8422 111.4975 110.092 106.7074 106.7032 111.4738 110.8463 110.8505 106.7164 106.7026 110.092 109.9909 109.9722 114.9844 108.9998 106.3076 106.3621 109.9965 109.9802 114.9753 109.0 106.2936 106.3711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 37 37 38 38 39 39 40 40 11 11 15 15 10 10 15 15 10 10 11 11 12 12 16 16 10 10 16 16 10 10 12 12 11 11 17 17 8 8 17 17 8 8 8 11 11 11 12 12 18 18 9 9 18 18 9 9 9 12 12 12 6 6 19 19 6 6 6 13 13 13 7 7 20 20 7 7 7 14 14 14 2 2 8 8 3 3 9 9 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 8 8 8 8 11 11 11 11 17 17 17 17 17 17 9 9 9 9 12 12 12 12 18 18 18 18 18 18 13 13 13 13 19 19 19 19 19 19 14 14 14 14 20 20 20 20 20 20 15 15 15 15 16 16 16 16 8 15 8 15 9 16 9 16 1 5 1 5 6 21 6 21 13 23 13 23 1 4 1 4 7 22 7 22 14 24 14 24 13 19 13 19 4 21 4 21 25 26 27 25 26 27 14 20 14 20 5 22 5 22 28 29 30 28 29 30 2 15 2 15 31 32 33 31 32 33 3 16 3 16 34 35 36 34 35 36 4 23 4 23 5 24 5 24 0.0603 -179.9856 179.9676 -0.0783 -179.97 -0.0018 -0.0659 179.9023 -90.0456 89.9969 89.9521 -90.0053 179.9977 0.0091 0.0 -179.9886 -179.9847 0.0002 0.013 179.9979 -89.9586 90.0003 90.0376 -90.0035 179.995 -0.0227 -0.001 179.9813 -179.991 0.0283 0.005 -179.9757 -0.0082 179.9335 179.9876 -0.0707 -0.0024 179.9861 -179.9983 -0.0097 -61.3318 61.2315 179.948 118.664 -118.7727 -0.0561 -0.0041 179.9338 179.9963 -0.0658 0.0005 -179.9819 -179.9999 0.0177 179.8897 -61.3899 61.1837 -0.1099 118.6105 -118.8159 179.9749 0.0212 0.0333 -179.9204 120.2451 -119.7009 0.3006 -59.8133 60.2407 -179.7578 179.9761 0.0082 0.0383 -179.9296 120.3795 -119.5577 0.4552 -59.6827 60.3801 -179.607 -179.9781 0.037 -0.0236 179.9915 -179.9769 0.004 -0.0084 179.9724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 240 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 40 40 40 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= 13530 NPrTT= 67640 LenC2= 11801 LenP2D= 36969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.88D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00507 0.00756 0.00826 0.00839 0.01192 0.01426 0.01516 0.01527 0.01598 0.01607 0.01655 0.01685 0.01772 0.01941 0.01983 0.02001 0.02027 0.02116 0.02149 0.02161 0.02163 0.02176 0.02241 0.02303 0.02317 0.02401 0.03143 0.03944 0.06870 0.07055 0.07089 0.07122 0.07174 0.07217 0.07267 0.07278 0.15125 0.15564 0.15957 0.15987 0.15989 0.15998 0.16000 0.16000 0.16001 0.16002 0.16002 0.16005 0.16005 0.16012 0.16014 0.16022 0.16037 0.16072 0.16133 0.16414 0.20462 0.23082 0.23393 0.23581 0.23641 0.24706 0.24943 0.24994 0.25010 0.25050 0.25062 0.25119 0.25614 0.27222 0.29377 0.31558 0.32734 0.32931 0.33035 0.33767 0.34054 0.34123 0.34140 0.34145 0.34150 0.34209 0.34235 0.34241 0.34250 0.34262 0.34606 0.34895 0.35080 0.35104 0.35234 0.35309 0.36150 0.38090 0.40984 0.42645 0.42687 0.43350 0.43431 0.43652 0.44510 0.45640 0.45675 0.45755 0.45930 0.46009 0.46219 0.46367 0.46849 0.48006 0.49511 0.51481 0.54050 RFO step: Lambda=-2.25109562D-08. 1 2 0.00048815 0.00000022 0.00000021 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.24345 2.64689 1.91656 1.91907 2.64697 1.91910 1.91662 2.81160 2.68747 2.68274 2.81177 2.68731 2.68253 2.69496 2.66804 2.87544 2.69495 2.66813 2.87572 2.70727 2.86878 2.70720 2.86868 2.06831 2.06832 2.68024 2.68019 2.07036 2.07034 2.09149 2.09180 2.08357 2.08356 2.09153 2.09190 2.09796 2.09685 2.07873 2.09802 2.09677 2.07871 2.11781 2.09695 2.06385 2.09677 2.11776 2.06356 2.10679 2.10639 2.06904 2.10662 2.10622 2.06930 2.09490 2.11316 2.07512 2.09476 2.11380 2.07462 2.07512 2.13848 2.06955 2.07509 2.13819 2.06987 2.10255 2.10143 2.07921 2.11957 2.06367 2.09994 2.11954 2.06363 2.10001 2.09764 2.08601 2.09953 2.09770 2.08572 2.09976 2.10789 2.08860 2.08582 2.10757 2.08877 2.08594 1.95158 1.95439 1.92895 1.87045 1.87648 1.87830 1.92858 1.95186 1.95499 1.87645 1.87811 1.87012 1.94515 1.94441 1.95837 1.87081 1.86836 1.87207 1.94529 1.94487 1.95767 1.87092 1.86807 1.87237 0.07182 -3.07282 3.10894 -0.03570 3.10579 -0.03797 0.07446 -3.06930 -0.53548 2.60457 2.55831 -0.58483 3.10782 -0.03349 0.01302 -3.12829 -3.08702 0.00932 0.00779 3.10413 -0.53789 2.60524 2.55387 -0.58618 3.10495 -0.03490 0.01215 -3.12769 -3.08263 0.01303 0.01018 3.10584 0.00054 -3.13223 3.13972 0.00694 -0.01718 3.12412 3.12677 -0.01511 -1.04903 1.05051 -3.13877 2.09018 -2.09347 0.00044 0.00279 -3.12964 3.14055 0.00813 -0.01863 3.12117 3.12670 -0.01668 3.14124 -1.05230 1.04742 -0.00413 2.08551 -2.09795 -3.12474 0.01992 0.00838 -3.13014 2.05261 -2.14186 -0.04251 -1.08019 1.00852 3.10788 -3.12460 0.01918 0.00818 -3.13122 2.05787 -2.13606 -0.03648 -1.07458 1.01468 3.11425 3.12034 0.02393 -0.02430 -3.12071 3.11787 0.02214 -0.02589 -3.12163 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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-0.00001 -0.00003 0.00009 0.00008 0.00042 0.00032 0.00044 0.00034 -0.00007 -0.00012 -0.00008 -0.00013 0.00005 0.00013 0.00007 0.00015 -0.00003 -0.00003 -0.00003 -0.00004 0.00004 -0.00003 0.00004 -0.00003 0.00037 0.00040 0.00036 0.00037 0.00040 0.00036 0.00005 0.00000 0.00004 -0.00001 0.00002 0.00007 0.00003 0.00008 -0.00053 -0.00058 -0.00054 -0.00054 -0.00058 -0.00055 0.00011 0.00005 0.00011 0.00006 -0.00041 -0.00039 -0.00043 -0.00042 -0.00040 -0.00044 -0.00026 -0.00006 -0.00021 -0.00001 0.00051 0.00051 0.00053 0.00045 0.00045 0.00047 -0.00014 -0.00013 -0.00009 -0.00007 0.00020 0.00012 0.00000 -0.00008 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00005 -0.00007 -0.00002 -0.00002 0.00000 -0.00006 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00009 -0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00012 -0.00012 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00006 -0.00006 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00005 0.00006 -0.00004 -0.00001 0.00006 0.00000 0.00001 -0.00002 0.00003 0.00005 -0.00007 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00086 -0.00070 0.00048 0.00064 -0.00030 -0.00045 0.00027 0.00012 0.00001 0.00008 0.00007 0.00013 0.00000 -0.00002 -0.00006 -0.00008 0.00003 -0.00003 0.00008 0.00003 -0.00006 -0.00012 -0.00015 -0.00022 -0.00036 -0.00050 -0.00026 -0.00040 0.00027 0.00028 0.00018 0.00019 -0.00003 0.00001 -0.00002 0.00002 0.00003 0.00005 0.00002 0.00005 0.00057 0.00062 0.00056 0.00058 0.00063 0.00057 0.00016 0.00006 0.00009 -0.00001 0.00010 0.00023 0.00016 0.00030 -0.00087 -0.00097 -0.00089 -0.00094 -0.00104 -0.00096 0.00021 0.00005 0.00018 0.00002 -0.00090 -0.00086 -0.00095 -0.00086 -0.00082 -0.00091 -0.00039 -0.00024 -0.00029 -0.00014 0.00080 0.00081 0.00084 0.00071 0.00071 0.00074 -0.00024 -0.00019 -0.00008 -0.00003 0.00022 0.00021 0.00007 0.00007 3.24349 2.64686 1.91656 1.91907 2.64697 1.91910 1.91664 2.81159 2.68747 2.68269 2.81174 2.68735 2.68252 2.69498 2.66801 2.87543 2.69500 2.66806 2.87570 2.70725 2.86878 2.70714 2.86869 2.06831 2.06832 2.68025 2.68019 2.07036 2.07034 2.09148 2.09181 2.08357 2.08357 2.09154 2.09188 2.09795 2.09685 2.07873 2.09802 2.09677 2.07871 2.11784 2.09695 2.06393 2.09671 2.11775 2.06357 2.10679 2.10640 2.06904 2.10673 2.10610 2.06930 2.09490 2.11315 2.07514 2.09476 2.11378 2.07464 2.07512 2.13848 2.06955 2.07510 2.13821 2.06984 2.10260 2.10137 2.07921 2.11957 2.06365 2.09996 2.11954 2.06361 2.10003 2.09765 2.08600 2.09953 2.09771 2.08571 2.09976 2.10789 2.08860 2.08581 2.10757 2.08874 2.08597 1.95162 1.95437 1.92894 1.87048 1.87647 1.87827 1.92857 1.95181 1.95504 1.87641 1.87811 1.87018 1.94515 1.94442 1.95835 1.87084 1.86841 1.87200 1.94526 1.94489 1.95768 1.87093 1.86804 1.87238 0.07096 -3.07352 3.10942 -0.03506 3.10549 -0.03843 0.07473 -3.06918 -0.53547 2.60464 2.55838 -0.58469 3.10782 -0.03351 0.01296 -3.12837 -3.08699 0.00929 0.00788 3.10416 -0.53795 2.60512 2.55371 -0.58640 3.10458 -0.03539 0.01188 -3.12809 -3.08236 0.01331 0.01036 3.10603 0.00051 -3.13222 3.13970 0.00696 -0.01715 3.12418 3.12680 -0.01506 -1.04846 1.05114 -3.13821 2.09075 -2.09284 0.00101 0.00294 -3.12958 3.14064 0.00812 -0.01854 3.12141 3.12686 -0.01638 3.14037 -1.05327 1.04653 -0.00508 2.08447 -2.09892 -3.12453 0.01997 0.00856 -3.13012 2.05171 -2.14272 -0.04346 -1.08105 1.00770 3.10696 -3.12499 0.01894 0.00789 -3.13137 2.05867 -2.13525 -0.03564 -1.07387 1.01539 3.11500 3.12010 0.02374 -0.02438 -3.12074 3.11809 0.02235 -0.02583 -3.12156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.002096 0.000488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.739904e-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 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 12 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 10 13 37 38 14 39 40 10 11 15 10 12 16 8 11 17 9 12 18 13 19 14 20 21 22 15 16 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.7164 1.4007 1.0142 1.0155 1.4007 1.0155 1.0142 1.4878 1.4221 1.4196 1.4879 1.4221 1.4195 1.4261 1.4119 1.5216 1.4261 1.4119 1.5218 1.4326 1.5181 1.4326 1.518 1.0945 1.0945 1.4183 1.4183 1.0956 1.0956 1.1068 1.1069 1.1026 1.1026 1.1068 1.107 1.1102 1.1096 1.1 1.1102 1.1096 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 A66 A67 A68 A69 13 13 37 14 14 39 10 10 11 10 10 12 8 8 11 9 9 12 6 6 13 7 7 14 1 1 4 4 4 6 5 5 7 2 2 8 3 3 9 4 4 13 5 5 14 6 6 6 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 37 38 38 39 40 40 11 15 15 12 16 16 11 17 17 12 18 18 13 19 19 14 20 20 4 5 5 6 21 21 7 22 22 8 15 15 9 16 16 13 23 23 14 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 121.3416 120.1465 118.2497 120.1359 121.3386 118.2334 120.7102 120.6875 118.5472 120.7002 120.6775 118.5624 120.0289 121.0754 118.8956 120.0209 121.1117 118.8671 118.8958 122.5259 118.5765 118.8937 122.5094 118.5949 120.467 120.4029 119.13 121.4424 118.2396 120.318 121.4408 118.2375 120.3216 120.1858 119.5195 120.2944 120.1896 119.5027 120.3076 120.7731 119.6681 119.5085 120.7548 119.6776 119.5158 111.8173 111.9784 110.5205 107.1689 107.5143 107.6188 110.4997 111.8331 112.0125 107.5127 107.608 107.15 111.4489 111.4065 112.2064 107.1894 107.0491 107.2616 111.4567 111.4327 112.1662 107.196 107.0323 107.2788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 37 37 38 38 39 39 40 40 11 11 15 15 10 10 15 15 10 10 11 11 12 12 16 16 10 10 16 16 10 10 12 12 11 11 17 17 8 8 17 17 8 8 8 11 11 11 12 12 18 18 9 9 18 18 9 9 9 12 12 12 6 6 19 19 6 6 6 13 13 13 7 7 20 20 7 7 7 14 14 14 2 2 8 8 3 3 9 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 8 8 8 8 11 11 11 11 17 17 17 17 17 17 9 9 9 9 12 12 12 12 18 18 18 18 18 18 13 13 13 13 19 19 19 19 19 19 14 14 14 14 20 20 20 20 20 20 15 15 15 15 16 16 16 8 15 8 15 9 16 9 16 1 5 1 5 6 21 6 21 13 23 13 23 1 4 1 4 7 22 7 22 14 24 14 24 13 19 13 19 4 21 4 21 25 26 27 25 26 27 14 20 14 20 5 22 5 22 28 29 30 28 29 30 2 15 2 15 31 32 33 31 32 33 3 16 3 16 34 35 36 34 35 36 4 23 4 23 5 24 5 4.1149 -176.0596 178.1293 -2.0453 177.9487 -2.1757 4.2663 -175.8581 -30.6807 149.2306 146.5806 -33.5081 178.065 -1.9189 0.7461 -179.2378 -176.873 0.5341 0.4465 177.8537 -30.819 149.2695 146.3259 -33.5855 177.9003 -1.9994 0.696 -179.2037 -176.6216 0.7467 0.5834 177.9517 0.031 -179.4637 179.8926 0.3979 -0.9845 178.999 179.1509 -0.8656 -60.1048 60.1899 -179.838 119.7583 -119.9469 0.0251 0.1597 -179.315 179.9405 0.4658 -1.0676 178.83 179.1467 -0.9557 179.9798 -60.2926 60.0128 -0.2369 119.4908 -120.2038 -179.0346 1.1413 0.4803 -179.3438 117.606 -122.7197 -2.4355 -61.8903 57.784 178.0682 -179.0267 1.0987 0.4688 -179.4058 117.9073 -122.3872 -2.0904 -61.5689 58.1367 178.4335 178.7826 1.3713 -1.3922 -178.8034 178.6409 1.2684 -1.4836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.26029999999986 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2.820029 7.781813 4.888622 7.030646 3.330362 9.214642 2.182991 8.950731 6.356046 4.525048 8.349552 2.840380 7.726793 4.184536 6.672250 3.814603 10.627390 1.109604 10.122682 5.449060 8.816243 4.930827 5.780876 3.949244 3.543429 4.882413 10.821170 11.394511 10.941183 1.786578 0.000000 7.224207 3.956011 8.799152 4.928896 7.386738 2.707300 9.750628 2.185618 9.698358 6.393916 4.113326 8.691501 3.469994 8.541245 4.655213 7.308981 2.548345 11.119646 1.100017 11.006184 4.818927 8.978791 5.611649 6.466446 2.367959 2.349315 3.640283 11.159034 11.884596 11.549067 1.777265 1.779224 0.000000 7.315496 8.615425 2.865911 7.198309 4.889485 9.379960 3.304025 9.358599 2.184045 6.340843 8.386301 4.501894 8.308207 2.867647 7.161441 4.209795 10.672223 3.769775 10.618342 1.110224 8.659457 5.411325 6.456527 4.956925 11.544018 10.945936 10.710331 4.834191 3.477182 3.920686 11.144796 10.498827 11.381948 0.000000 7.541833 7.789271 2.825539 7.035112 4.889802 9.218736 3.328582 8.955714 2.183241 6.357994 8.353157 4.524564 7.733284 2.843399 6.679241 4.187136 10.630730 3.811425 10.126962 1.109564 8.818380 5.448252 5.790135 4.934110 11.398705 10.941516 10.825762 4.878603 3.949190 3.537804 10.508289 9.973982 11.007514 1.786647 0.000000 7.218935 8.806123 3.956448 7.387934 4.927947 9.750877 2.706071 9.700666 2.185067 6.392829 8.690990 4.112198 8.545934 3.469796 7.313841 4.654898 11.118567 2.547726 11.008322 1.100007 8.976163 4.817717 6.474360 5.611435 11.885876 11.544072 11.158322 3.639778 2.367625 2.349681 11.389962 11.005328 11.829863 1.777091 1.779380 0.000000 7.249288 1.014203 6.995234 4.572424 6.274634 4.088695 8.123399 2.675583 7.889736 5.876772 4.836489 7.395753 2.113829 6.846547 3.362737 5.957226 5.152602 9.420224 2.503325 8.978499 5.919237 7.872421 3.672370 5.317752 5.248512 5.285179 6.129929 9.634768 10.297993 9.538128 2.310347 2.303525 3.587977 9.544146 8.690814 9.771017 0.000000 6.564112 1.015530 5.713912 4.047206 5.112314 4.560639 6.649244 3.376508 6.395126 5.047551 4.810337 6.077320 2.102832 5.483451 2.633956 4.762666 5.922840 7.888186 3.880319 7.421465 5.885951 6.625563 2.421808 4.349697 6.191141 6.209707 6.729211 8.166356 8.786003 7.915607 3.814948 3.776198 4.971425 8.074649 7.091629 8.164178 1.742094 0.000000 6.559736 5.713805 1.015542 5.113121 4.046563 6.647276 4.560491 6.392796 3.376450 5.046691 6.076243 4.809894 5.483568 2.102772 4.765580 2.633515 7.885047 5.923251 7.416692 3.880740 6.623237 5.885414 4.356409 2.421288 8.782435 7.908874 8.166139 6.728992 6.193075 6.210172 8.074426 7.083805 8.155621 3.810584 3.782520 4.971804 6.497377 5.398370 0.000000 7.244560 6.997766 1.014233 6.275822 4.571961 8.122141 4.088771 7.888951 2.675717 5.876067 7.394931 4.836289 6.848420 2.113862 5.961195 3.362521 9.417560 5.153485 8.975781 2.504030 7.869961 5.918993 5.325632 3.672059 10.295695 9.531564 9.634348 6.130412 5.251413 5.285607 9.546736 8.684442 9.764628 2.305147 2.311090 3.588814 7.832357 6.500561 1.741983 0.000000 0.5266146 0.1667847 0.1389346 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= 237 237 237 237 238 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 67640 LenC2= 11658 LenP2D= 36509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.05D-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= 40 MxSgA2= 40. 1 Closed 1 0 1 -1165.79539184776 -1165.90486046709 -0.109468619326 -1166.12517749386 -0.220317026768 -1165.44269061395 0.682486879909 -1166.13222776274 -0.689537148796 -1166.23199486945 -0.099767106709 -1166.23775662345 -0.005761754000 -1166.23801398599 -0.000257362534 -1166.23806224331 -0.000048257326 -1166.23806936665 -0.000007123335 -1166.23802686675 0.000042499903 -1166.23802658603 0.000000280713 -1166.23802655168 0.000000034350 -1166.23802803658 -0.000001484893 -1166.23802806926 -0.000000032684 -1166.23802807068 -0.000000001425 -1166.23802807100 -0.000000000312 -1166.23802807103 -0.000000000031 -1166.23802807098 0.000000000049 -1166.23802807 19 1.162363889179e+03 -5.912043901159e+03 1.993536797843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604740. IVT= 206614 IEndB= 206614 NGot= 2818572288 MDV= 2341686549 LenX= 2341686549 LenY= 2341624604 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. -4.61786096e-02 -6.27309765e-03 -1.77280773e+00 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 16 7 7 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 1 1 1 1 1 -0.002319270 0.000010292 -0.008458556 0.004636488 -0.010701033 0.002666609 -0.004236152 0.010997395 0.002418180 -0.003765161 0.005143838 -0.000227453 -0.050183538 -0.004861582 0.028878166 0.005019777 -0.007658631 0.002595076 -0.002428704 0.011303043 0.001294793 -0.016240055 -0.014151645 -0.009546841 0.015893688 0.014442213 -0.009383074 0.024288651 -0.000108430 0.025388446 0.005869006 -0.011215304 0.002293604 0.007778267 0.023367444 -0.006013728 -0.008239204 0.031487391 -0.005411349 0.010611300 -0.035495426 -0.006564537 0.009846597 0.007859415 0.004759222 0.003775813 -0.020285589 -0.003639986 0.001433042 -0.009132141 0.001088725 -0.001128441 0.009065332 0.000851464 -0.005228326 0.005171515 -0.002987473 0.005265150 -0.005191788 -0.003003857 0.001469755 -0.004264009 0.001750834 -0.001877872 0.004277131 0.001946319 0.002279782 0.004530186 0.002088220 -0.002770858 -0.004555304 0.002310328 -0.008082432 -0.002319439 -0.001118420 -0.004897348 -0.002210723 -0.006629880 0.003565072 -0.003054917 0.002213427 -0.003530869 0.003034365 0.002209571 0.008131759 0.002401049 -0.001171963 0.004964856 0.002271854 -0.006647765 -0.007860259 0.006049633 0.001341487 -0.002592350 0.005907883 -0.007598118 0.001087803 -0.005389819 0.000669215 0.007890798 -0.006062964 0.001323751 0.002599425 -0.005890143 -0.007677606 -0.001105420 0.005378194 0.000672354 -0.002933609 0.000903606 -0.001583157 0.000228326 0.003029508 0.000265139 -0.000196730 -0.003036793 0.000259345 0.002981245 -0.001045607 -0.001620511 0.050183538 0.009806532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1166.27866562210 -1166.27867374557 -0.000008123469 -1166.27867361464 0.000000130929 -1166.27867378348 -0.000000168835 -1166.27867380636 -0.000000022879 -1166.27867381071 -0.000000004351 -1166.27867381090 -0.000000000190 -1166.27867381094 -0.000000000039 -1166.27867381097 -0.000000000030 -1166.27867381 9 1.161155051458e+03 -5.873428999791e+03 1.974976612437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604740. IVT= 206614 IEndB= 206614 NGot= 2818572288 MDV= 2341686549 LenX= 2341686549 LenY= 2341624604 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.028516 -14.005122 -14.005076 -9.945548 -9.943879 -9.943824 -9.907107 -9.907082 -9.907054 -9.907035 -9.906468 -9.906435 -9.897473 -9.897405 -9.893332 -9.893284 -9.885583 -9.885572 -9.882486 -9.882433 -7.630188 -5.652426 -5.649734 -5.639496 -0.839352 -0.838919 -0.774911 -0.760515 -0.732429 -0.698820 -0.678513 -0.674590 -0.670599 -0.628517 -0.615277 -0.611474 -0.601317 -0.550295 -0.535290 -0.532344 -0.525491 -0.490723 -0.477089 -0.466412 -0.447812 -0.421467 -0.417487 -0.416842 -0.401629 -0.399498 -0.385107 -0.384901 -0.374984 -0.357980 -0.357719 -0.357406 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-0.42264 0.73891 0.15312 -0.29367 0.16866 0.17003 -0.16892 0.20576 -0.24446 0.40540 0.67855 -0.17534 -0.26846 0.17271 0.14781 0.24330 0.12334 -0.17086 0.29885 -0.07489 -0.19169 -0.03520 0.30369 -0.50725 0.25527 0.31856 0.46160 -0.00611 -0.01655 -0.01016 0.00717 -0.01679 0.01844 0.01019 0.00791 -0.00451 -0.00283 -0.00459 -0.00749 0.00765 0.00594 0.00087 -0.01352 0.01915 -0.02743 0.00981 0.00423 -0.00737 0.02759 -0.02418 0.00095 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74105 1.22735 0.97788 1.00832 1.06786 0.89597 1.81132 1.79344 1.79081 0.20952 0.21323 0.21298 0.85731 0.61088 0.59011 0.95618 0.67766 0.35192 1.15902 0.83141 0.80890 0.76379 1.00820 1.10807 1.03948 0.25740 0.41672 0.32443 1.15902 0.83141 0.80893 0.76383 1.01336 1.13233 1.00997 0.26469 0.45010 0.28353 1.17437 0.81386 0.75445 0.40721 0.89013 0.83542 0.87399 -0.12202 -0.04651 -0.17038 1.17437 0.81386 0.75447 0.40718 0.88923 0.82318 0.88712 -0.10470 0.00099 -0.23389 1.17441 0.81390 0.75350 0.41781 0.89334 0.81663 0.86580 -0.04537 0.05392 -0.12398 1.17441 0.81390 0.75349 0.41788 0.88866 0.80575 0.88128 -0.03309 0.09211 -0.17437 1.17432 0.81392 0.74492 0.44134 0.86858 0.84570 0.88086 -0.04464 0.10106 0.04171 1.17432 0.81392 0.74493 0.44131 0.86724 0.83701 0.89097 -0.03930 0.12428 0.01287 1.17459 0.81368 0.74646 0.84676 0.91253 0.67655 0.91718 0.21317 0.34339 0.03593 1.17435 0.81392 0.74772 0.57670 0.88486 0.84445 0.89232 0.21957 0.25364 0.24331 1.17435 0.81392 0.74773 0.57660 0.88060 0.83054 0.91051 0.22286 0.24780 0.24561 1.17440 0.81394 0.76213 0.34958 0.93192 0.82254 0.81245 -0.12634 0.05533 0.02933 1.17440 0.81393 0.76215 0.34957 0.93029 0.82032 0.81629 -0.12455 0.07810 0.00514 1.17429 0.81395 0.74157 0.58981 0.90063 0.86218 0.87602 0.15066 0.25497 0.25276 1.17429 0.81395 0.74159 0.58969 0.89984 0.85129 0.88776 0.15656 0.25677 0.24470 1.17419 0.81428 0.72209 0.73768 0.90875 0.90245 0.91952 0.22184 0.20304 0.25130 1.17419 0.81428 0.72208 0.73773 0.90599 0.90459 0.92005 0.21586 0.20304 0.25739 1.17418 0.81430 0.71838 0.75168 0.89357 0.92481 0.91573 0.18432 0.25503 0.23842 1.17418 0.81430 0.71838 0.75167 0.89627 0.92233 0.91554 0.18994 0.24616 0.24157 0.51190 0.22021 0.51191 0.22030 0.51412 0.22642 0.51413 0.22650 0.50877 0.26305 0.50904 0.26621 0.51223 0.24523 0.51224 0.24521 0.50876 0.26302 0.50902 0.26628 0.50713 0.26343 0.50750 0.26441 0.51277 0.22593 0.50717 0.26387 0.50747 0.26403 0.51278 0.22593 0.49685 0.18050 0.49592 0.19672 0.49593 0.19676 0.49685 0.18061 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S N N 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 H H H H H 0.006224 -0.717427 -0.717174 0.589479 0.588173 0.380047 0.379990 0.132238 0.132466 -0.680230 -0.650844 -0.650517 0.374721 0.374355 -0.616837 -0.616440 -0.855142 -0.855205 -0.870410 -0.870342 0.267887 0.267793 0.259462 0.259377 0.228180 0.224745 0.242540 0.242546 0.228216 0.224695 0.229441 0.228089 0.261302 0.228960 0.228495 0.261286 0.322654 0.307366 0.307301 0.322538 0.00000 -8.86620329e-02 1.47726625e-01 -2.82360702e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2254 0.3755 -7.1769 7.1902 -97.8349 -123.0795 -122.3483 3.3649 -0.6080 0.0265 16.5860 -8.6586 -7.9274 3.3649 -0.6080 0.0265 -8.3654 9.0971 -92.8712 -4.8489 7.1933 -65.2720 3.3950 4.0025 -12.7972 31.1519 -6985.1203 -909.3930 -2127.2949 -587.6099 46.6556 -690.7778 46.5305 23.0004 69.6976 -1393.2083 -1466.4225 -455.2015 6.3899 21.1883 -287.0152 0 -1166.2786738 5.216E-9 1.27E-5 12.3312693,-6.4374271,-5.8938422,2.5017474,-0.452007,0.0196948 C01[X(C17H20N2S1)] -0.088662 0.1477266 -2.823607 @ -0.000004237 -0.000003703 0.000018080 -0.000007280 0.000015068 0.000008092 -0.000001570 0.000017815 -0.000011833 -0.000023605 0.000010344 -0.000012344 -0.000031414 0.000016913 0.000047149 -0.000002722 -0.000002457 0.000005906 -0.000022142 0.000009419 0.000042795 -0.000002166 0.000003765 0.000002772 -0.000010979 -0.000014232 -0.000021246 0.000025949 -0.000034274 -0.000030887 0.000014656 -0.000009949 -0.000000991 0.000061607 0.000000903 -0.000017129 -0.000005477 -0.000003667 -0.000005527 0.000017179 -0.000005877 0.000003589 0.000010956 -0.000007973 0.000014704 -0.000000232 -0.000006656 -0.000030654 -0.000001714 0.000002641 -0.000002087 -0.000000578 0.000001685 -0.000015331 0.000000733 0.000009965 0.000001980 -0.000000305 0.000004329 -0.000003729 0.000004835 -0.000006398 -0.000002050 -0.000010685 0.000004652 -0.000005253 0.000001335 -0.000000297 0.000001224 -0.000009087 0.000008404 0.000003532 -0.000000151 -0.000006785 -0.000001469 0.000003165 -0.000006138 -0.000003122 0.000002972 -0.000004863 0.000000228 0.000000163 -0.000002811 0.000003633 0.000001032 -0.000008137 0.000004222 0.000002911 -0.000005303 0.000003369 -0.000000511 0.000001123 0.000007868 -0.000002533 0.000005014 -0.000000083 0.000001862 -0.000005811 0.000001051 -0.000004568 0.000002813 -0.000008482 -0.000000902 0.000008690 -0.000003671 -0.000000225 -0.000001024 0.000000494 -0.000002398 0.000000572 0.000005923 0.000000966 0.000002189 0.000007382 -0.000004084 0.000005122 -0.000001883 -0.000000752 0.000004931 -0.000006221 264.26029999999986 AuxInfo=1/0/N:17,18,19,20,11,12,15,16,6,7,8,9,4,5,13,14,10,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40S1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s4s5;s4s6;s5s7;s2s8;s3s9;s4s13;s5s14;s6;s7;s8;s9;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000116400 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H20N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.26029999999986 0 1 AuxInfo=1/0/N:17,18,19,20,11,12,15,16,6,7,8,9,4,5,13,14,10,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40S1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s4s5;s4s6;s5s7;s2s8;s3s9;s4s13;s5s14;s6;s7;s8;s9;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8576.inp" -scrdir="/scratch/" chk=000116400-Freq.chk nprocshared=8 mem=21GB #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 000116400 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 32 14 14 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 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000170 0.000056 0.057747 0.017592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.905016e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1571.0186728148 248 572 248 76 76 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.26029999999986 AuxInfo=1/0/N:17,18,19,20,11,12,15,16,6,7,8,9,4,5,13,14,10,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40S1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s4s5;s4s6;s5s7;s2s8;s3s9;s4s13;s5s14;s6;s7;s8;s9;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.399927 0.000000 6.396121 6.138176 0.000000 2.783731 3.739283 5.284050 0.000000 2.782925 5.283121 3.738892 2.565712 0.000000 4.552025 3.746210 7.109525 2.471973 4.997633 0.000000 4.550182 7.110982 3.746227 4.998113 2.471926 7.450668 0.000000 5.411784 2.456054 6.903759 2.867550 5.259230 1.426111 7.586772 0.000000 5.408792 6.905562 2.456104 5.260141 2.867363 7.586450 1.426106 7.579514 0.000000 1.716359 4.961082 4.960579 1.487832 1.487926 3.832050 3.831988 4.354719 4.354511 0.000000 3.175797 4.225621 6.387069 1.422148 3.814400 1.411864 6.276609 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8.026065 4.384998 6.734079 2.581962 9.009725 1.518094 8.917575 5.872045 3.867505 8.017429 2.537249 7.777409 3.847516 6.600459 3.027868 10.374383 0.000000 6.886258 8.029965 2.866134 6.735433 4.384763 9.009731 2.581707 8.918480 1.518041 5.871748 8.017386 3.867293 7.780242 2.537414 6.604287 3.847685 10.373420 3.028368 10.189305 0.000000 2.785644 5.319777 6.883630 2.166432 4.095823 2.179773 6.487547 3.452796 6.871134 2.718415 1.094501 5.198205 3.919420 6.067242 3.427212 4.668685 2.727337 7.696954 4.757886 8.357622 0.000000 2.785539 6.885300 5.319554 4.095516 2.166339 6.487830 2.179863 6.872052 3.452771 2.718170 5.198170 1.094507 6.068229 3.919190 4.668950 3.427171 7.697535 2.726949 8.359064 4.757674 5.225400 0.000000 4.329763 2.661483 4.424245 2.180690 2.724672 3.932708 4.502436 3.461706 4.504216 2.740914 3.438234 3.730916 2.177772 3.705593 1.095587 2.704906 5.453888 5.803653 4.714265 5.798271 4.332976 4.274266 0.000000 4.328309 4.418129 2.661248 2.724369 2.180684 4.499966 3.932898 4.499430 3.461813 2.740836 3.730264 3.438285 3.700966 2.177818 2.703092 1.095576 5.801569 5.454206 5.791645 4.714476 4.274280 4.332935 2.600812 0.000000 6.014309 5.259013 9.284169 4.515472 7.048012 2.189070 9.495959 2.901807 9.731638 5.739322 3.268580 8.241394 4.246574 8.736749 4.891635 7.353588 1.106768 10.753722 3.005894 11.175239 3.494260 8.287808 5.963658 6.674938 0.000000 6.263100 5.270065 8.543246 4.511481 6.884279 2.191200 9.345712 2.904929 9.359013 5.750579 3.271539 8.211043 4.250662 8.207352 4.887067 6.895365 1.106930 10.720985 3.014329 10.727206 3.504472 8.452156 5.967013 6.043962 1.781436 0.000000 5.031649 5.893039 8.632220 4.019878 6.303936 2.169609 8.747702 3.474581 9.005906 4.970788 2.598329 7.486377 4.631455 8.038544 4.838233 6.649724 1.102577 10.001288 4.115567 10.458528 2.330251 7.531185 5.911556 6.005630 1.781879 1.783199 0.000000 5.030500 8.631918 5.893131 6.302527 4.018989 8.746713 2.169472 9.005189 3.474778 4.969659 7.485336 2.597536 8.037753 4.631257 6.648484 4.837808 10.000726 1.102572 10.458137 4.115945 7.530465 2.329245 6.004101 5.911117 10.597720 10.719153 9.846727 0.000000 6.007528 9.286524 5.261662 7.046622 4.514444 9.493954 2.189411 9.731020 2.904017 5.736773 8.238965 3.267038 8.737595 4.248461 7.354453 4.892534 10.751088 1.106790 11.174656 3.008893 8.284157 3.491005 6.677502 5.964801 11.475094 11.335378 10.595477 1.781876 0.000000 6.265020 8.549278 5.270193 6.887573 4.513035 9.349278 2.191794 9.363512 2.905053 5.753090 8.214139 3.273301 8.212375 4.250872 6.899957 4.887958 10.724396 1.106985 10.732005 3.013599 8.454659 3.507182 6.049088 5.967733 11.341570 11.350714 10.722850 1.783119 1.781281 0.000000 7.321008 2.869542 8.616110 4.890481 7.199487 3.302380 9.383782 2.183970 9.362126 6.342699 4.501352 8.389346 2.869515 8.309440 4.211294 7.160671 3.765590 10.677210 1.110191 10.623599 5.410549 8.663619 4.958911 6.452480 3.469359 3.918577 4.829525 10.713154 11.547559 10.955530 0.000000 7.543298 2.820029 7.781814 4.888622 7.030646 3.330362 9.214642 2.182991 8.950731 6.356046 4.525048 8.349551 2.840380 7.726793 4.184536 6.672250 3.814603 10.627390 1.109605 10.122682 5.449060 8.816243 4.930826 5.780876 3.949244 3.543429 4.882414 10.821169 11.394511 10.941183 1.786578 0.000000 7.224207 3.956011 8.799152 4.928896 7.386738 2.707299 9.750628 2.185618 9.698358 6.393915 4.113325 8.691500 3.469994 8.541245 4.655213 7.308981 2.548344 11.119646 1.100017 11.006184 4.818927 8.978791 5.611648 6.466445 2.367959 2.349315 3.640283 11.159033 11.884596 11.549067 1.777265 1.779224 0.000000 7.315496 8.615425 2.865910 7.198309 4.889485 9.379960 3.304026 9.358599 2.184046 6.340843 8.386302 4.501895 8.308208 2.867647 7.161441 4.209795 10.672223 3.769776 10.618342 1.110225 8.659458 5.411326 6.456528 4.956925 11.544018 10.945935 10.710331 4.834192 3.477182 3.920687 11.144796 10.498827 11.381948 0.000000 7.541832 7.789271 2.825538 7.035112 4.889801 9.218735 3.328582 8.955713 2.183240 6.357994 8.353156 4.524564 7.733284 2.843398 6.679241 4.187135 10.630730 3.811425 10.126961 1.109563 8.818380 5.448251 5.790134 4.934110 11.398704 10.941515 10.825761 4.878603 3.949190 3.537804 10.508288 9.973981 11.007513 1.786647 0.000000 7.218935 8.806123 3.956447 7.387934 4.927946 9.750876 2.706071 9.700665 2.185067 6.392829 8.690990 4.112198 8.545934 3.469796 7.313841 4.654897 11.118567 2.547726 11.008321 1.100007 8.976162 4.817717 6.474360 5.611435 11.885876 11.544071 11.158322 3.639779 2.367625 2.349681 11.389962 11.005327 11.829862 1.777091 1.779380 0.000000 7.249289 1.014202 6.995234 4.572424 6.274635 4.088695 8.123399 2.675584 7.889736 5.876772 4.836489 7.395752 2.113829 6.846547 3.362737 5.957226 5.152602 9.420224 2.503324 8.978499 5.919238 7.872421 3.672370 5.317751 5.248512 5.285178 6.129929 9.634768 10.297994 9.538128 2.310347 2.303524 3.587977 9.544146 8.690814 9.771016 0.000000 6.564113 1.015530 5.713913 4.047206 5.112315 4.560639 6.649245 3.376509 6.395127 5.047552 4.810337 6.077320 2.102832 5.483452 2.633957 4.762666 5.922840 7.888186 3.880318 7.421465 5.885952 6.625564 2.421808 4.349697 6.191141 6.209707 6.729211 8.166356 8.786004 7.915608 3.814948 3.776197 4.971425 8.074650 7.091629 8.164178 1.742094 0.000000 6.559735 5.713805 1.015542 5.113121 4.046563 6.647276 4.560491 6.392796 3.376450 5.046691 6.076244 4.809893 5.483569 2.102771 4.765580 2.633515 7.885047 5.923251 7.416692 3.880740 6.623237 5.885413 4.356409 2.421288 8.782435 7.908874 8.166138 6.728991 6.193075 6.210171 8.074426 7.083805 8.155621 3.810584 3.782519 4.971804 6.497376 5.398370 0.000000 7.244560 6.997766 1.014233 6.275822 4.571960 8.122141 4.088771 7.888950 2.675716 5.876067 7.394931 4.836288 6.848420 2.113861 5.961194 3.362521 9.417560 5.153485 8.975780 2.504030 7.869961 5.918993 5.325631 3.672059 10.295695 9.531564 9.634348 6.130411 5.251413 5.285607 9.546736 8.684441 9.764628 2.305147 2.311090 3.588813 7.832356 6.500562 1.741982 0.000000 C17H20N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.26029999999986 AuxInfo=1/0/N:17,18,19,20,11,12,15,16,6,7,8,9,4,5,13,14,10,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:40S1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s4s5;s4s6;s5s7;s2s8;s3s9;s4s13;s5s14;s6;s7;s8;s9;s11;s12;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5266146 0.1667847 0.1389346 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= 13530 NPrTT= 67640 LenC2= 11658 LenP2D= 36509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.05D-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= 239 239 240 240 240 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1165.87870845165 -1165.97440087238 -0.095692420732 -1166.21190831331 -0.237507440932 -1166.19478105488 0.017127258432 -1166.27279470623 -0.078013651349 -1166.27727636007 -0.004481653835 -1166.27814679116 -0.000870431094 -1166.27860291768 -0.000456126525 -1166.27862631661 -0.000023398924 -1166.27862871153 -0.000002394924 -1166.27867350953 -0.000044798001 -1166.27867413232 -0.000000622786 -1166.27867377645 0.000000355871 -1166.27867430303 -0.000000526582 -1166.27867430858 -0.000000005552 -1166.27867430932 -0.000000000733 -1166.27867430942 -0.000000000108 -1166.27867430950 -0.000000000075 -1166.27867430948 0.000000000016 -1166.27867431 19 1.161155000583e+03 -5.873428520593e+03 1.974976172886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605152. IVT= 207026 IEndB= 207026 NGot= 2818572288 MDV= 2341686137 LenX= 2341686137 LenY= 2341624192 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409956. 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 9.88D+02 2.33D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 3.11D+02 3.38D+00. 120 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 8.94D-01 9.47D-02. 120 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 7.70D-04 2.78D-03. 77 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.01D-07 2.66D-05. 9 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 6.82D-12 2.05D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 3.48D-15 7.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 568 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.099 0.061 254.006 -13.778 0.032 140.611 576.623 0.307 629.577 -42.656 0.231 255.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2651.700S 2017-08-29T00:09:12.000+02:00 -88.02852 -14.00512 -14.00507 -9.94556 -9.94388 -9.94383 -9.90711 -9.90709 -9.90707 -9.90704 -9.90647 -9.90644 -9.89747 -9.89741 -9.89335 -9.89330 -9.88559 -9.88557 -9.88249 -9.88244 -7.63019 -5.65243 -5.64974 -5.63950 -0.83935 -0.83891 -0.77491 -0.76051 -0.73243 -0.69882 -0.67852 -0.67459 -0.67060 -0.62852 -0.61528 -0.61148 -0.60132 -0.55030 -0.53528 -0.53234 -0.52549 -0.49072 -0.47709 -0.46641 -0.44781 -0.42147 -0.41749 -0.41684 -0.40163 -0.39950 -0.38511 -0.38491 -0.37499 -0.35798 -0.35772 -0.35741 -0.35533 -0.35010 -0.34712 -0.33470 -0.33150 -0.32280 -0.32214 -0.31508 -0.30141 -0.29885 -0.29307 -0.28816 -0.27734 -0.25866 -0.23531 -0.20776 -0.19358 -0.17025 -0.16956 -0.15376 -0.09788 -0.03285 -0.01149 -0.00718 0.01628 0.05157 0.05209 0.08257 0.08936 0.09236 0.10227 0.10479 0.11452 0.11670 0.12046 0.12241 0.12898 0.12995 0.14246 0.14364 0.14837 0.15598 0.16390 0.16504 0.16693 0.16895 0.17510 0.17578 0.19212 0.19548 0.19687 0.20357 0.20453 0.22338 0.22856 0.23172 0.24185 0.24210 0.24623 0.25357 0.26770 0.27295 0.27818 0.29113 0.29232 0.29333 0.30119 0.30526 0.31498 0.31568 0.32859 0.33263 0.33379 0.34115 0.34162 0.34457 0.35099 0.37093 0.37346 0.37741 0.38628 0.39081 0.39155 0.39783 0.40269 0.40792 0.42066 0.42147 0.42570 0.43624 0.43963 0.44706 0.45227 0.45324 0.45875 0.46084 0.46197 0.49316 0.49695 0.50277 0.51587 0.51776 0.52430 0.52852 0.54335 0.55899 0.56222 0.57185 0.58387 0.59387 0.60250 0.62337 0.63513 0.63578 0.65747 0.66492 0.67127 0.70165 0.71390 0.72404 0.72456 0.77418 0.78023 0.78863 0.80402 0.81695 0.84979 0.86594 0.86719 0.87951 0.89434 0.91462 0.93674 0.94393 0.95921 0.97564 1.00224 1.00870 1.02730 1.02986 1.04953 1.05195 1.06365 1.06842 1.09326 1.09917 1.09992 1.11852 1.12224 1.12291 1.13127 1.14528 1.15260 1.16264 1.18142 1.21505 1.23515 1.23654 1.27247 1.28623 1.31160 1.33296 1.37066 1.37069 1.40156 1.41525 1.45556 1.48265 5.15197 5.22143 5.24486 7.50303 22.30293 22.42447 22.55021 22.59802 22.60223 22.60945 22.62138 22.63361 22.64565 22.65706 22.68837 22.71117 22.72394 22.73582 22.74131 22.82301 22.82466 31.49902 31.50140 191.74992 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S N N 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 H H H H H 0.006193 -0.717357 -0.717182 0.589016 0.587825 0.380145 0.380128 0.132593 0.132659 -0.680306 -0.650847 -0.650569 0.374643 0.374351 -0.616584 -0.616274 -0.855163 -0.855262 -0.870505 -0.870452 0.267836 0.267781 0.259525 0.259483 0.228179 0.224740 0.242543 0.242558 0.228223 0.224709 0.229428 0.228062 0.261298 0.228972 0.228512 0.261302 0.322628 0.307363 0.307295 0.322512 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S N N C C C C C C C C C C C C C C C C C 0.006193 -0.087366 -0.087375 0.589016 0.587825 0.380145 0.380128 0.132593 0.132659 -0.680306 -0.383011 -0.382788 0.374643 0.374351 -0.357059 -0.356790 -0.159702 -0.159773 -0.151718 -0.151665 0.00000 -2.64316596e-03 -2.82876687e+00 3.69086053e-03 3.44098778e+02 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