Gaussian 09 GINC-KIMIK2071 CBGUSER 000114910 EM64L-G09RevD.01 22-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 240.21399999999988 0 1 AuxInfo=1/0/N:20,19,17,18,16,15,13,14,12,11,10,9,8,7,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s3;s2;s5;s6;s2s7;s4s8;s3;s4s11;s5;s6;s7;s8;s13;s14;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22414.inp" -scrdir="/scratch/" chk=000114910.chk nprocshared=4 mem=3GB #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 000114910 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 12 12 12 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 2 3 4 6 9 5 11 10 12 7 13 8 14 9 15 10 16 21 22 12 23 24 17 25 18 26 19 27 20 28 19 29 20 30 31 32 1.3943 1.375 1.3676 1.4351 1.4184 1.3958 1.4625 1.3804 1.4539 1.4226 1.4085 1.4332 1.411 1.4205 1.4038 1.4102 1.4034 1.0889 1.0872 1.343 1.0773 1.0772 1.3946 1.0874 1.3962 1.0873 1.3955 1.0884 1.3936 1.0886 1.3911 1.0861 1.3889 1.0862 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 6 1 1 5 1 1 10 3 3 7 2 2 8 5 5 9 6 6 10 2 2 7 4 4 8 3 3 12 4 4 11 5 5 17 6 6 18 7 7 19 8 8 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 1 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 18 18 18 19 19 19 20 20 20 3 4 4 6 9 9 5 11 11 10 12 12 7 13 13 8 14 14 9 15 15 10 16 16 7 21 21 8 22 22 12 23 23 11 24 24 17 25 25 18 26 26 19 27 27 20 28 28 19 29 29 20 30 30 17 31 31 18 32 32 125.8926 124.8887 109.2187 116.1874 114.1146 129.6979 120.0355 107.0664 132.8981 119.8789 108.0607 132.0605 117.552 123.1502 119.2978 119.1772 123.0185 117.8043 120.3417 118.8688 120.7896 120.7119 119.6297 119.6584 122.0635 119.36 118.5764 119.156 119.9339 120.9102 108.1221 125.1824 126.6955 107.5322 125.1329 127.3349 120.6762 120.8816 118.4423 121.4896 120.9175 117.5929 120.9914 120.4539 118.5547 121.005 120.538 118.457 120.0471 119.9521 120.0008 120.1228 119.8768 120.0003 120.1188 119.9017 119.9795 119.9486 119.9897 120.0616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 D95 D96 3 3 4 4 2 2 4 4 2 2 3 3 1 1 9 9 1 1 6 6 1 1 11 11 1 1 5 5 1 1 12 12 1 1 10 10 3 3 13 13 3 3 7 7 2 2 14 14 2 2 8 8 5 5 15 15 5 5 9 9 6 6 16 16 6 6 10 10 3 3 23 23 5 5 25 25 6 6 26 26 7 7 27 27 8 8 28 28 13 13 29 29 14 14 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 9 9 9 9 5 5 5 5 11 11 11 11 10 10 10 10 12 12 12 12 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 6 9 6 9 5 11 5 11 10 12 10 12 8 14 8 14 7 21 7 21 7 13 7 13 12 23 12 23 8 22 8 22 11 24 11 24 9 15 9 15 17 25 17 25 10 16 10 16 18 26 18 26 2 21 2 21 19 27 19 27 4 22 4 22 20 28 20 28 4 24 4 24 19 29 19 29 20 30 20 30 17 31 17 31 18 32 18 32 15 31 15 31 16 32 16 32 179.9801 -0.0199 0.0007 -179.9993 0.0068 -179.9784 179.9889 0.0038 -0.0101 179.9777 -179.9925 -0.0047 -0.0004 -179.9861 179.9996 0.0139 0.0186 -179.9944 -179.9814 0.0056 0.0082 179.9995 179.9889 -0.0198 -0.0014 179.9933 -179.9838 0.0108 0.0188 179.9927 -179.9656 0.0082 0.0038 -179.9858 179.9896 0.0 -0.0086 179.9958 179.9997 0.0041 -179.9909 0.0068 0.0002 179.998 0.0095 -179.9811 179.9959 0.0053 179.9802 -0.0043 -0.0057 -179.9902 -0.0054 -179.9925 179.9901 0.0031 -0.0089 -179.9953 179.9955 0.0091 -0.0188 -179.9923 179.9719 -0.0017 -0.0049 179.9989 -179.9956 0.0082 -0.0014 179.9879 -179.996 -0.0067 0.0001 -179.9959 -179.9977 0.0063 0.0054 179.9987 179.9905 -0.0163 0.0094 -179.9954 179.996 -0.0088 0.0045 179.9992 -179.9992 -0.0046 -0.0048 180.0 179.9912 -0.004 -0.0047 -179.9993 -179.998 0.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 9392 LenP2D= 31470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.11D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01709 0.01766 0.01790 0.01831 0.01841 0.01874 0.01887 0.01896 0.01911 0.01967 0.02000 0.02018 0.02038 0.02060 0.02066 0.02071 0.02079 0.02092 0.02107 0.02159 0.02167 0.02172 0.02179 0.02183 0.02187 0.02193 0.02208 0.02324 0.02349 0.12705 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16008 0.16282 0.21801 0.22002 0.22004 0.22735 0.22770 0.23091 0.23572 0.24238 0.24507 0.24575 0.24926 0.25003 0.25046 0.31790 0.34788 0.34950 0.34990 0.35006 0.35119 0.35128 0.35148 0.35254 0.35262 0.35275 0.35325 0.36336 0.36413 0.36735 0.37186 0.38987 0.40106 0.40396 0.41218 0.41489 0.41830 0.42692 0.43756 0.44384 0.44628 0.45379 0.45622 0.45724 0.45839 0.46440 0.46839 0.47038 0.47577 0.48351 0.55262 RFO step: Lambda=-2.25386025D-06. 1 2 0.00050849 0.00000024 0.00000016 0.00000008 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 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 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 D89 D90 D91 D92 D93 D94 D95 D96 2.67827 2.67193 2.73979 2.78074 2.67667 2.69416 2.79515 2.61578 2.78733 2.77407 2.71215 2.74555 2.68747 2.70383 2.72098 2.75542 2.69837 2.07183 2.07363 2.62966 2.06426 2.06274 2.63568 2.07062 2.65626 2.06984 2.63324 2.07259 2.65068 2.07274 2.71193 2.07067 2.68634 2.07022 2.07014 2.06967 2.18797 2.18170 1.91352 2.03302 2.02666 2.22351 2.07716 1.86054 2.34549 2.06719 1.85492 2.36107 2.04258 2.16496 2.07565 2.07085 2.14504 2.06729 2.11867 2.06253 2.10199 2.12209 2.07612 2.08498 2.11333 2.11538 2.05448 2.09152 2.12954 2.06213 1.90523 2.18577 2.19219 1.89057 2.18745 2.20517 2.11136 2.07480 2.09702 2.11977 2.08310 2.08032 2.11739 2.06880 2.09700 2.11781 2.07076 2.09462 2.10106 2.09627 2.08586 2.09702 2.09279 2.09338 2.09838 2.09808 2.08673 2.08837 2.09901 2.09581 3.14159 -0.00001 0.00002 -3.14157 0.00000 -3.14158 3.14157 -0.00001 -0.00001 3.14154 -3.14158 -0.00003 -0.00003 3.14155 3.14157 -0.00004 0.00002 3.14157 -3.14158 -0.00002 0.00000 -3.14159 3.14157 -0.00001 0.00004 -3.14158 -3.14153 0.00003 0.00000 3.14155 -3.14153 0.00002 0.00005 -3.14159 -3.14159 -0.00005 0.00001 -3.14158 3.14159 0.00001 3.14159 -0.00001 0.00000 3.14159 0.00002 3.14159 -3.14156 0.00001 3.14159 0.00000 -0.00001 3.14158 -0.00002 -3.14157 3.14157 0.00001 -0.00001 3.14159 3.14159 0.00001 -0.00001 -3.14156 -3.14158 0.00005 -0.00001 -3.14159 3.14156 -0.00002 -0.00006 3.14159 3.14156 0.00002 -0.00001 3.14158 -3.14159 0.00000 0.00002 -3.14158 -3.14158 0.00001 0.00001 -3.14158 3.14159 0.00000 0.00001 -3.14158 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 -0.00002 3.14158 3.14158 -0.00001 -0.00035 -0.00018 0.00009 -0.00015 0.00021 -0.00021 -0.00021 0.00004 -0.00031 -0.00044 0.00002 -0.00033 0.00008 -0.00007 -0.00007 -0.00005 0.00001 -0.00002 -0.00005 -0.00019 -0.00008 -0.00008 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00004 0.00000 -0.00008 0.00002 -0.00006 -0.00012 -0.00004 -0.00005 -0.00004 0.00004 0.00009 -0.00013 0.00008 -0.00009 0.00002 0.00001 0.00008 -0.00010 -0.00022 0.00001 0.00020 0.00010 -0.00017 0.00007 -0.00004 -0.00001 0.00005 -0.00006 0.00010 -0.00005 0.00005 0.00006 -0.00011 -0.00001 -0.00013 0.00014 0.00004 -0.00002 -0.00002 -0.00002 0.00012 -0.00010 0.00005 0.00006 -0.00011 -0.00008 0.00007 0.00001 -0.00008 0.00011 -0.00004 -0.00008 0.00006 0.00002 -0.00009 0.00013 -0.00004 -0.00002 0.00008 -0.00006 0.00002 0.00004 -0.00005 0.00001 0.00006 -0.00007 0.00004 0.00004 -0.00008 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 0.00000 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 0.00000 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 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-0.00039 0.00013 0.00047 -0.00060 0.00019 0.00032 -0.00052 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00006 0.00001 0.00006 0.00001 0.00003 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00009 -0.00002 -0.00008 -0.00001 -0.00002 0.00004 -0.00009 -0.00003 -0.00011 -0.00003 -0.00005 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00006 0.00001 -0.00001 0.00004 0.00002 0.00013 0.00004 0.00005 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 2.67737 2.67163 2.74047 2.78049 2.67720 2.69370 2.79441 2.61580 2.78640 2.77296 2.71228 2.74453 2.68767 2.70361 2.72097 2.75547 2.69844 2.07176 2.07350 2.62932 2.06406 2.06253 2.63547 2.07051 2.65613 2.06967 2.63297 2.07249 2.65064 2.07253 2.71217 2.07050 2.68616 2.07012 2.07000 2.06958 2.18807 2.18214 1.91298 2.03328 2.02650 2.22341 2.07707 1.86097 2.34515 2.06616 1.85490 2.36212 2.04294 2.16435 2.07589 2.07054 2.14507 2.06758 2.11850 2.06282 2.10186 2.12237 2.07638 2.08443 2.11329 2.11462 2.05528 2.09188 2.12969 2.06162 1.90507 2.18669 2.19142 1.89086 2.18798 2.20435 2.11106 2.07495 2.09718 2.11936 2.08367 2.08015 2.11704 2.06887 2.09727 2.11738 2.07138 2.09442 2.10104 2.09686 2.08529 2.09711 2.09309 2.09299 2.09851 2.09855 2.08612 2.08856 2.09933 2.09530 3.14159 0.00000 0.00002 -3.14157 0.00001 -3.14157 3.14158 0.00001 0.00000 -3.14158 -3.14157 0.00003 -0.00001 3.14158 3.14157 -0.00002 -0.00001 3.14159 3.14159 0.00001 -0.00001 3.14159 3.14156 -0.00003 -0.00005 3.14159 3.14157 0.00002 -0.00002 -3.14159 3.14156 -0.00001 -0.00006 3.14157 3.14154 -0.00002 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00001 -3.14159 -3.14158 0.00000 0.00001 3.14159 -3.14158 0.00000 0.00002 -3.14159 -3.14157 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00006 -3.14156 -3.14157 -0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00001 -0.00001 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000444 0.000081 0.003442 0.000509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.139941e-06 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 2 3 4 6 9 5 11 10 12 7 13 8 14 9 15 10 16 21 22 12 23 24 17 25 18 26 19 27 20 28 19 29 20 30 31 32 1.4173 1.4139 1.4498 1.4715 1.4164 1.4257 1.4791 1.3842 1.475 1.468 1.4352 1.4529 1.4221 1.4308 1.4399 1.4581 1.4279 1.0964 1.0973 1.3916 1.0924 1.0916 1.3947 1.0957 1.4056 1.0953 1.3934 1.0968 1.4027 1.0968 1.4351 1.0958 1.4215 1.0955 1.0955 1.0952 -DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 3 1 1 6 1 1 5 1 1 10 3 3 7 2 2 8 5 5 9 6 6 10 2 2 7 4 4 8 3 3 12 4 4 11 5 5 17 6 6 18 7 7 19 8 8 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 1 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 18 18 18 19 19 19 20 20 20 3 4 4 6 9 9 5 11 11 10 12 12 7 13 13 8 14 14 9 15 15 10 16 16 7 21 21 8 22 22 12 23 23 11 24 24 17 25 25 18 26 26 19 27 27 20 28 28 19 29 29 20 30 30 17 31 31 18 32 32 125.3615 125.0021 109.6364 116.4833 116.1192 127.3975 119.0124 106.6012 134.3864 118.4415 106.2793 135.2792 117.0312 124.0429 118.926 118.6511 122.9016 118.4472 121.391 118.1741 120.4349 121.5868 118.9529 119.4603 121.0848 121.2022 117.713 119.8351 122.0134 118.1515 109.1614 125.2353 125.6033 108.3217 125.3316 126.3468 120.9721 118.8773 120.1506 121.4536 119.3529 119.1935 121.3175 118.5333 120.1492 121.3415 118.6457 120.0129 120.3818 120.1074 119.5107 120.1502 119.9081 119.9417 120.2284 120.2109 119.5607 119.6546 120.2642 120.0812 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 D89 D90 D91 D92 D93 D94 D95 3 3 4 4 2 2 4 4 2 2 3 3 1 1 9 9 1 1 6 6 1 1 11 11 1 1 5 5 1 1 12 12 1 1 10 10 3 3 13 13 3 3 7 7 2 2 14 14 2 2 8 8 5 5 15 15 5 5 9 9 6 6 16 16 6 6 10 10 3 3 23 23 5 5 25 25 6 6 26 26 7 7 27 27 8 8 28 28 13 13 29 29 14 14 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 9 9 9 9 5 5 5 5 11 11 11 11 10 10 10 10 12 12 12 12 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 6 9 6 9 5 11 5 11 10 12 10 12 8 14 8 14 7 21 7 21 7 13 7 13 12 23 12 23 8 22 8 22 11 24 11 24 9 15 9 15 17 25 17 25 10 16 10 16 18 26 18 26 2 21 2 21 19 27 19 27 4 22 4 22 20 28 20 28 4 24 4 24 19 29 19 29 20 30 20 30 17 31 17 31 18 32 18 32 15 31 15 31 16 32 16 179.9997 -0.0007 0.0013 -179.999 0.0002 -179.9991 179.9988 -0.0005 -0.0005 -180.003 -179.9991 -0.0015 -0.0016 179.9976 179.9988 -0.002 0.001 179.999 180.0006 -0.0014 -0.0001 180.0004 179.999 -0.0005 0.0025 180.0008 180.0034 0.0016 0.0 -180.0022 180.0033 0.0011 0.0031 180.0001 180.0001 -0.0029 0.0004 -179.9992 179.9999 0.0004 179.9997 -0.0008 0.0002 -180.0003 0.0012 179.9998 180.0019 0.0006 -180.0 0.0003 -0.0008 179.9995 -0.0009 -179.999 -180.0013 0.0006 -0.0008 180.0 -180.0004 0.0004 -0.0004 -179.9983 -179.999 0.0031 -0.0006 180.0004 -180.0019 -0.001 -0.0035 -180.0004 -180.0017 0.0013 -0.0003 -180.0007 180.0002 -0.0002 0.001 180.0008 -179.9993 0.0005 0.0007 180.0009 -180.0001 0.0001 0.0008 180.0006 179.9998 -0.0003 -0.0001 -180.0003 -179.9998 0.0 -0.001 -180.0008 -180.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.21399999999988 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5.548420 6.876556 7.327766 7.620159 6.877182 6.813329 3.073273 2.674445 0.000000 4.172118 5.014600 2.771386 4.981372 2.186172 6.437267 3.491326 6.970494 4.707311 6.338890 2.978639 4.368536 1.095723 7.524312 3.937744 8.397858 2.163591 8.843069 3.451109 9.233126 5.636683 7.119835 2.568403 5.121827 0.000000 4.168562 2.772626 5.242591 4.994805 5.281415 2.179297 4.190614 3.465688 2.794351 4.713090 6.470615 6.356813 6.612449 1.095314 4.878123 3.916778 7.023963 2.162738 6.267545 3.437896 2.194374 5.641491 7.476754 7.279818 7.467177 0.000000 4.843257 4.114860 4.651255 6.291093 3.486508 5.196153 2.187424 6.546211 2.702089 7.005294 6.087658 6.911673 3.938792 5.291385 1.096766 7.669290 3.449738 6.630548 2.163278 7.714951 2.428015 8.100258 6.594907 7.999969 5.034507 4.521222 0.000000 4.848703 4.690477 6.192709 4.067340 7.270300 3.471346 7.161737 2.177997 6.012379 2.688443 6.383543 5.274816 8.640749 3.918398 8.474047 1.096849 9.704184 3.438316 9.630296 2.170185 6.344690 2.420941 7.412659 5.482331 8.952469 5.013627 8.663654 0.000000 5.895937 6.253579 4.684957 7.025642 3.456046 7.719639 3.960034 8.599374 5.390697 8.286404 5.345757 6.700976 2.163156 8.490038 3.437744 9.999268 1.095753 9.890157 2.193023 10.579142 5.969281 9.200206 5.060367 7.548063 2.494753 8.111773 4.345704 10.725939 0.000000 5.902693 4.710312 7.201583 6.228649 7.535218 3.454720 6.598435 3.944286 5.171063 5.401989 8.187274 7.701649 8.928305 2.170613 7.363155 3.433572 9.457454 1.095512 8.750920 2.185299 4.679752 5.980679 9.263359 8.417882 9.690989 2.486127 6.979979 4.343097 10.550999 0.000000 6.148092 5.917560 5.378808 7.533419 3.954509 7.238533 3.462814 8.432303 4.652741 8.551419 6.532392 7.697463 3.440371 7.602711 2.162859 9.703584 2.193333 8.985052 1.095470 9.954206 4.766039 9.597944 6.637157 8.709682 4.346583 6.940578 2.495528 10.607942 2.515288 9.421484 0.000000 6.167714 5.428021 7.581004 5.890303 8.335062 3.956969 7.784848 3.459081 6.408181 4.663245 8.163672 7.290556 9.769408 3.441374 8.857639 2.171523 10.590167 2.186562 10.177821 1.095223 6.306195 4.776839 9.248494 7.714131 10.313864 4.338902 8.732421 2.503297 11.673540 2.517296 11.011278 0.000000 0.7371323 0.2460627 0.1844810 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= 219 219 219 219 219 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 10440 NPrTT= 54412 LenC2= 9355 LenP2D= 31207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.24D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -768.035937714182 -768.124470340769 -0.088532626587 -768.217697466886 -0.093227126116 -768.204916207094 0.012781259791 -768.280841782269 -0.075925575175 -768.283220841879 -0.002379059610 -768.283565237085 -0.000344395206 -768.283643690558 -0.000078453473 -768.283648616437 -0.000004925879 -768.283731331404 -0.000082714967 -768.283731384036 -0.000000052632 -768.283731606593 -0.000000222556 -768.283731724144 -0.000000117552 -768.283731765486 -0.000000041342 -768.283731766690 -0.000000001204 -768.283731766797 -0.000000000107 -768.283731766813 -0.000000000016 -768.283731766822 -0.000000000009 -768.283731767 18 7.658209494055e+02 -4.477914055824e+03 1.596869658748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.05553640e-01 -2.08614088e-01 5.43163109e-04 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 6 6 6 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 0.011574266 -0.035476959 0.000001500 0.023018832 -0.014018569 -0.000033384 0.024058353 0.011112494 0.000015089 -0.051424692 0.048091622 -0.000000292 0.009628910 0.013489225 -0.000014846 -0.009089797 -0.015931691 0.000009194 -0.021514067 -0.010865422 -0.000000406 -0.004882267 -0.008274059 -0.000009781 -0.017207283 -0.006006682 0.000019164 0.014491408 0.025542057 0.000027543 0.037333685 -0.007582540 0.000001512 -0.031422137 0.020395750 -0.000007465 0.020771830 0.001665402 0.000006246 0.000851132 -0.007429961 0.000014877 0.020494662 -0.016990296 -0.000021141 -0.016256231 -0.002253466 -0.000010889 0.005574695 0.027934817 0.000009949 0.008507841 -0.016673418 -0.000018303 -0.010397228 -0.027977285 0.000005256 -0.015549784 0.013635871 0.000012235 0.000968163 -0.006136098 -0.000002394 -0.006476857 0.003146192 -0.000004835 0.008271872 0.005749525 0.000003567 -0.003208615 0.009328013 -0.000004515 -0.001279100 0.005905430 0.000001886 0.005791969 -0.002872856 -0.000007325 -0.003799177 -0.004428666 0.000003739 -0.000408371 0.006107541 0.000000612 0.006203314 0.002061876 -0.000003114 -0.002118113 -0.005990163 0.000005619 0.003964674 -0.004929997 -0.000000377 -0.006471884 -0.000327687 0.000001080 0.051424692 0.013564991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.305773676337 -768.305824997382 -0.000051321045 -768.305819085568 0.000005911815 -768.305827471081 -0.000008385513 -768.305827678773 -0.000000207693 -768.305827719872 -0.000000041099 -768.305827727857 -0.000000007984 -768.305827729483 -0.000000001626 -768.305827729530 -0.000000000047 -768.305827729542 -0.000000000012 -768.305827730 10 7.642845636632e+02 -4.430542454665e+03 1.574076060641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.927062 -9.925696 -9.922273 -9.921692 -9.921208 -9.920171 -9.914481 -9.913327 -9.913243 -9.912749 -9.912427 -9.911935 -9.910016 -9.908516 -9.908131 -9.907969 -9.907175 -9.906235 -9.903117 -9.895495 -0.819019 -0.789204 -0.775821 -0.739531 -0.725953 -0.696365 -0.691866 -0.659724 -0.655404 -0.636329 -0.591276 -0.571382 -0.556294 -0.545376 -0.533171 -0.511935 -0.484314 -0.476855 -0.462908 -0.446180 -0.427302 -0.415601 -0.408092 -0.400481 -0.390454 -0.384085 -0.378959 -0.372414 -0.367017 -0.359101 -0.351431 -0.341472 -0.335835 -0.327120 -0.319795 -0.315203 -0.305175 -0.290208 -0.288206 -0.287010 -0.271503 -0.245349 -0.240993 -0.208342 -0.200751 -0.180322 -0.109211 -0.067887 -0.044122 -0.029986 -0.020130 0.016081 0.046074 0.071340 0.087723 0.092495 0.098253 0.106511 0.116047 0.117941 0.124181 0.126846 0.130096 0.134406 0.140126 0.151165 0.163509 0.164025 0.179937 0.189198 0.196781 0.203483 0.212092 0.216619 0.220377 0.224941 0.234113 0.246033 0.253560 0.254521 0.256868 0.259844 0.270858 0.279754 0.283375 0.293878 0.297949 0.307313 0.308238 0.313305 0.319629 0.324851 0.329999 0.334437 0.336149 0.341133 0.351449 0.352141 0.360272 0.363014 0.370004 0.371329 0.375014 0.377479 0.381755 0.387016 0.390879 0.391830 0.396366 0.404643 0.405485 0.417348 0.417713 0.419377 0.429470 0.440458 0.440579 0.450532 0.456762 0.466742 0.471511 0.496021 0.506282 0.511766 0.516550 0.520183 0.543080 0.546487 0.556627 0.568115 0.580828 0.589435 0.592546 0.603276 0.609126 0.625351 0.629681 0.634454 0.655593 0.661526 0.666251 0.684989 0.692099 0.711903 0.728538 0.763105 0.779707 0.828979 0.853796 0.859446 0.885979 0.893836 0.920302 0.939430 0.944446 0.953354 0.962234 0.982938 0.993842 0.997521 1.003389 1.016620 1.021137 1.030977 1.071656 1.116900 1.128361 1.150261 1.158655 1.164540 1.185282 1.193677 1.227303 1.234252 1.253442 1.273022 1.304346 1.311643 1.318397 1.372293 1.414834 1.434470 1.464592 1.488607 22.234442 22.434384 22.473087 22.518399 22.544086 22.570848 22.575256 22.612348 22.638313 22.648118 22.680054 22.690704 22.715565 22.728845 22.746915 22.769355 22.772659 22.799984 22.807911 22.859393 15.953653 15.953749 15.953599 15.953402 15.953628 15.952055 15.955400 15.953777 15.952079 15.955763 15.954103 15.953335 15.955619 15.954054 15.955729 15.951646 15.954286 15.955396 15.955477 15.948647 1.470156 1.484443 1.492853 1.536679 1.543156 1.597970 1.605439 1.676784 1.664421 1.649326 1.558234 1.527021 1.475371 1.403603 1.537261 1.443618 1.361360 1.174902 1.147764 1.485714 1.241335 1.357015 1.354990 1.385839 1.320400 1.309221 1.283016 0.886454 1.422733 1.409737 1.420353 0.935500 1.431161 1.416872 0.971314 1.424246 1.508864 1.515028 1.038114 1.573551 1.067134 1.128353 1.128808 1.226111 1.225038 1.249624 1.366397 1.403074 1.430556 1.402314 1.514756 1.526498 1.529904 1.712088 1.215711 1.160983 1.130811 1.163444 1.744327 1.118830 1.196091 1.163172 1.160445 1.198315 1.187855 1.172676 1.860777 1.430437 1.553912 1.270348 1.421955 1.128711 1.325296 1.185119 1.110693 1.081269 1.249807 1.236826 1.295823 1.313193 1.255298 1.619764 1.302693 1.759980 1.359839 1.833426 1.325482 1.432944 1.647930 1.777949 2.089035 1.486391 1.377306 1.520230 1.364468 1.607958 1.690205 1.447834 1.979729 2.036812 1.467543 1.357477 2.066504 1.452609 1.949065 2.257061 1.514493 1.825050 2.231136 1.885580 1.720016 2.216399 1.531781 2.015377 2.165116 1.489368 2.459312 1.502250 2.012222 2.256465 1.529410 2.009013 1.539765 2.208371 2.382163 1.527141 1.553187 2.159911 2.489016 2.033909 2.116604 2.744493 1.569361 2.937663 2.220735 2.600740 1.568282 2.317368 2.473741 2.912048 2.809981 2.911318 2.455377 3.302417 2.905845 2.182323 2.344584 2.324729 2.516252 2.497580 2.338874 2.446447 2.727745 2.932555 2.833292 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 1.17423 0.81360 0.74244 0.51826 0.92273 0.92264 0.80210 0.13742 0.13839 0.23159 1.17430 0.81368 0.75071 0.44237 0.91502 0.93371 0.77439 -0.19021 -0.28735 0.21149 1.17431 0.81369 0.74995 0.46204 0.92831 0.90599 0.78169 -0.03058 -0.16360 0.22595 1.17435 0.81371 0.75609 0.42009 0.93650 0.90577 0.76820 -0.18447 -0.26060 0.21208 1.17435 0.81374 0.75191 0.49565 0.92800 0.91000 0.76638 -0.09368 -0.27929 0.20959 1.17435 0.81374 0.75100 0.48555 0.91020 0.91928 0.76824 -0.11341 -0.12088 0.21525 1.17436 0.81377 0.75205 0.45537 0.92246 0.90848 0.76938 -0.12684 -0.37140 0.20883 1.17435 0.81380 0.75303 0.44882 0.92233 0.90702 0.77357 -0.17426 -0.27982 0.21218 1.17434 0.81387 0.74514 0.61860 0.91415 0.93926 0.76201 0.30002 0.23250 0.25666 1.17439 0.81387 0.75154 0.62610 0.94929 0.92070 0.73076 0.24058 0.25766 0.24449 1.17442 0.81402 0.75193 0.55864 0.93761 0.89507 0.76004 0.14509 0.09833 0.25375 1.17439 0.81406 0.74922 0.55501 0.89783 0.92793 0.77606 0.10883 0.17823 0.26321 1.17436 0.81399 0.75125 0.54527 0.91275 0.94328 0.76150 0.06409 0.18817 0.24905 1.17436 0.81399 0.75051 0.55518 0.93014 0.93033 0.75905 0.06436 0.13893 0.24546 1.17438 0.81398 0.75224 0.56696 0.92565 0.93156 0.75522 0.11619 0.18492 0.25283 1.17438 0.81397 0.75206 0.57376 0.91936 0.94038 0.75270 0.09735 0.18473 0.25241 1.17442 0.81411 0.75462 0.53780 0.94210 0.91074 0.74833 0.14620 -0.03196 0.24756 1.17441 0.81409 0.75428 0.54002 0.91924 0.93502 0.74838 0.00645 0.11832 0.24521 1.17440 0.81414 0.75303 0.53565 0.93138 0.91895 0.75667 0.06259 0.05446 0.24874 1.17440 0.81413 0.75368 0.53775 0.94005 0.91352 0.75459 0.14576 -0.02958 0.24440 0.51688 0.24859 0.51489 0.23183 0.51476 0.24210 0.51369 0.23040 0.51669 0.24329 0.51810 0.25083 0.51700 0.23664 0.51657 0.23874 0.51594 0.25574 0.51578 0.25428 0.51601 0.25545 0.51582 0.25281 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 C C C 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 -0.403403 0.461899 0.152244 0.458271 0.323353 0.196658 0.493536 0.448986 -0.756552 -0.709384 -0.388909 -0.444781 -0.403709 -0.362303 -0.473926 -0.461093 -0.243916 -0.255422 -0.250008 -0.248707 0.234524 0.253276 0.243142 0.255912 0.240019 0.231067 0.246359 0.244692 0.228322 0.229942 0.228540 0.231369 0.00000 -2.63102736e-01 -2.17971692e-01 1.00360155e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6687 -0.5540 0.0000 0.8684 -93.8709 -98.2120 -124.2172 -0.4336 -0.0006 0.0009 11.5625 7.2213 -18.7838 -0.4336 -0.0006 0.0009 -6.7802 -4.3518 -0.0429 -4.7070 -0.0432 -0.0109 -0.9825 1.4492 -0.0109 -0.0016 -4902.7702 -1792.4602 -140.8206 3.0531 0.0139 -2.3300 -0.0156 0.0309 -0.0324 -1112.0788 -1094.3432 -405.8257 0.0002 0.0061 -0.7348 0 -768.3058277 9.607E-9 1.687E-4 8.596433,5.3688911,-13.965324,-0.3223879,-0.0004189,0.0006386 C01 [X(C20H12)] -0.2631027 -0.2179717 0.00001 @ 0.000047096 -0.000555908 0.000000083 -0.000294242 0.000443480 -0.000002263 -0.000119421 0.000143983 -0.000001897 0.000229549 0.000645909 0.000005148 -0.000383154 -0.000443016 0.000000185 -0.000113592 0.000352316 -0.000000836 0.000239190 0.000461838 0.000000340 0.000301484 -0.000354085 -0.000002673 0.000415948 -0.000171809 0.000002378 -0.000101720 -0.000179579 0.000003705 0.000067898 -0.000153715 0.000004460 -0.000066930 -0.000324865 -0.000007352 0.000005747 0.000152136 -0.000000657 0.000102917 -0.000139117 0.000001757 -0.000083500 -0.000071269 -0.000001472 -0.000029098 0.000259957 -0.000001063 0.000040921 0.000142589 -0.000000489 -0.000016962 0.000046554 -0.000000799 -0.000100119 -0.000086161 0.000000204 0.000061566 -0.000045957 0.000001417 -0.000121147 0.000054408 -0.000000665 0.000030680 -0.000042316 -0.000001057 -0.000126666 0.000039540 0.000000502 0.000099009 -0.000055159 0.000000038 0.000014886 -0.000051632 0.000000260 -0.000095004 0.000008129 0.000000136 0.000030780 0.000037680 0.000000122 -0.000018793 -0.000114305 0.000000028 -0.000045974 -0.000079116 0.000000272 -0.000023317 0.000050675 -0.000000515 0.000010750 0.000080633 0.000000388 0.000041217 -0.000051819 0.000000314 240.21399999999988 AuxInfo=1/0/N:20,19,17,18,16,15,13,14,12,11,10,9,8,7,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s3;s2;s5;s6;s2s7;s4s8;s3;s4s11;s5;s6;s7;s8;s13;s14;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000114910 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C20H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21399999999988 0 1 AuxInfo=1/0/N:20,19,17,18,16,15,13,14,12,11,10,9,8,7,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s3;s2;s5;s6;s2s7;s4s8;s3;s4s11;s5;s6;s7;s8;s13;s14;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27104.inp" -scrdir="/scratch/" chk=000114910-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 000114910 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 12 12 12 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000646 0.000169 0.004210 0.000862 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.778692e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1323.8759680936 224 528 224 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:20,19,17,18,16,15,13,14,12,11,10,9,8,7,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s3;s2;s5;s6;s2s7;s4s8;s3;s4s11;s5;s6;s7;s8;s13;s14;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.417278 0.000000 1.413925 2.515420 0.000000 1.449837 2.543231 2.340723 0.000000 2.446857 2.927022 1.425689 3.680450 0.000000 2.456425 1.471503 3.803159 2.907995 4.391016 0.000000 2.779508 2.479155 2.467764 4.220269 1.467974 3.876675 0.000000 2.800147 2.515222 4.202464 2.459750 5.154287 1.452881 4.983752 0.000000 2.404681 1.416431 2.861596 3.781503 2.527889 2.589081 1.430804 3.864235 0.000000 2.435092 2.922585 3.629717 1.384213 4.864321 2.540900 5.118530 1.458103 4.330223 0.000000 2.319929 3.698670 1.479131 2.324324 2.677793 4.733056 3.920816 4.705096 4.300955 3.695106 0.000000 2.340206 3.715140 2.339969 1.474994 3.748025 4.344098 4.730611 3.908131 4.708706 2.644446 1.391558 0.000000 3.792200 4.360681 2.526528 4.865821 1.435208 5.826097 2.500569 6.555803 3.819859 6.144654 3.266457 4.580421 0.000000 3.786278 2.541911 5.044341 4.327967 5.378502 1.422146 4.532040 2.470190 3.105029 3.819449 6.098404 5.765848 6.784768 0.000000 4.219371 3.792807 3.776760 5.658644 2.494832 5.079674 1.439879 6.305117 2.491518 6.541388 5.156210 6.097771 2.842027 5.467139 0.000000 4.228058 3.817874 5.628727 3.753704 6.565514 2.481609 6.294456 1.427915 5.065153 2.492588 6.058498 5.127085 7.975326 2.821559 7.550789 0.000000 4.907442 5.178743 3.789482 6.115411 2.462806 6.640109 2.864382 7.560127 4.295118 7.326631 4.656877 5.951045 1.394744 7.394374 2.452490 8.948427 0.000000 4.921326 3.828679 6.264141 5.155504 6.727781 2.466679 5.934641 2.848773 4.509574 4.306517 7.172107 6.630292 8.147721 1.405632 6.860990 2.441603 8.794803 0.000000 5.081290 4.948719 4.283340 6.451428 2.859153 6.323768 2.469964 7.452376 3.771229 7.498749 5.452666 6.603438 2.455491 6.821635 1.393449 8.761129 1.435090 8.222374 0.000000 5.102289 4.332804 6.512807 4.926572 7.241656 2.861764 6.698105 2.467796 5.332113 3.788451 7.157693 6.363200 8.676346 2.450275 7.795592 1.402678 9.496578 1.421549 9.103339 0.000000 3.418922 2.194839 3.957080 4.717352 3.501928 2.887396 2.169846 4.314118 1.096367 5.058990 5.396233 5.751925 4.669788 2.866906 2.683749 5.311120 4.895223 4.226398 4.073831 5.287435 0.000000 3.452515 4.019158 4.515292 2.174984 5.829876 3.514662 6.186441 2.199986 5.427537 1.097315 4.286397 3.015882 7.040802 4.669528 7.616561 2.692260 8.279681 4.904916 8.533784 4.092693 6.142668 0.000000 3.371466 4.708475 2.290293 3.382691 3.109193 5.808844 4.518491 5.791533 5.143592 4.730521 1.092360 2.213499 3.208486 7.157742 5.579033 7.132216 4.574228 8.256438 5.608002 8.247830 6.235622 5.223831 0.000000 3.394408 4.727852 3.398877 2.286763 4.781393 5.185884 5.816574 4.505565 5.783956 3.090919 2.220002 1.091554 5.486422 6.600091 7.171494 5.548420 6.876556 7.327766 7.620158 6.877183 6.813329 3.073274 2.674444 0.000000 4.172118 5.014600 2.771387 4.981373 2.186172 6.437268 3.491326 6.970494 4.707311 6.338891 2.978639 4.368536 1.095723 7.524312 3.937745 8.397858 2.163591 8.843069 3.451108 9.233126 5.636683 7.119835 2.568404 5.121827 0.000000 4.168562 2.772626 5.242592 4.994805 5.281415 2.179297 4.190615 3.465688 2.794352 4.713090 6.470616 6.356814 6.612449 1.095314 4.878123 3.916778 7.023963 2.162738 6.267545 3.437896 2.194375 5.641491 7.476755 7.279818 7.467178 0.000000 4.843257 4.114859 4.651256 6.291093 3.486508 5.196153 2.187424 6.546211 2.702090 7.005294 6.087658 6.911673 3.938791 5.291385 1.096765 7.669290 3.449737 6.630549 2.163278 7.714951 2.428015 8.100258 6.594907 7.999968 5.034507 4.521222 0.000000 4.848703 4.690477 6.192709 4.067340 7.270300 3.471346 7.161738 2.177997 6.012379 2.688443 6.383544 5.274816 8.640749 3.918398 8.474047 1.096848 9.704184 3.438315 9.630295 2.170185 6.344690 2.420941 7.412659 5.482332 8.952470 5.013627 8.663654 0.000000 5.895937 6.253579 4.684957 7.025642 3.456046 7.719638 3.960034 8.599374 5.390697 8.286404 5.345758 6.700976 2.163155 8.490038 3.437744 9.999268 1.095753 9.890157 2.193023 10.579142 5.969280 9.200206 5.060368 7.548063 2.494752 8.111773 4.345703 10.725939 0.000000 5.902692 4.710312 7.201583 6.228649 7.535217 3.454720 6.598435 3.944286 5.171063 5.401989 8.187275 7.701649 8.928305 2.170612 7.363154 3.433572 9.457454 1.095513 8.750919 2.185299 4.679753 5.980679 9.263359 8.417882 9.690990 2.486126 6.979979 4.343097 10.550999 0.000000 6.148092 5.917560 5.378809 7.533420 3.954510 7.238533 3.462814 8.432303 4.652741 8.551419 6.532392 7.697462 3.440370 7.602711 2.162859 9.703585 2.193333 8.985052 1.095470 9.954206 4.766038 9.597944 6.637158 8.709682 4.346582 6.940578 2.495528 10.607942 2.515288 9.421484 0.000000 6.167714 5.428021 7.581004 5.890303 8.335062 3.956969 7.784848 3.459081 6.408180 4.663244 8.163672 7.290556 9.769408 3.441374 8.857639 2.171523 10.590167 2.186561 10.177821 1.095223 6.306195 4.776839 9.248493 7.714131 10.313864 4.338901 8.732421 2.503296 11.673540 2.517297 11.011278 0.000000 C20H12 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 0 240.21399999999988 AuxInfo=1/0/N:20,19,17,18,16,15,13,14,12,11,10,9,8,7,4,5,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:32C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s3;s2;s5;s6;s2s7;s4s8;s3;s4s11;s5;s6;s7;s8;s13;s14;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7371323 0.2460627 0.1844810 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= 10440 NPrTT= 54412 LenC2= 9355 LenP2D= 31207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.24D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -768.092878935775 -768.170123539948 -0.077244604173 -768.275602117073 -0.105478577125 -768.267383216977 0.008218900096 -768.303157593209 -0.035774376232 -768.305578848037 -0.002421254828 -768.305680369140 -0.000101521104 -768.305711157947 -0.000030788807 -768.305712308183 -0.000001150236 -768.305827354916 -0.000115046733 -768.305827069818 0.000000285099 -768.305827591310 -0.000000521493 -768.305827701979 -0.000000110668 -768.305827738163 -0.000000036185 -768.305827738823 -0.000000000660 -768.305827738860 -0.000000000037 -768.305827738866 -0.000000000005 -768.305827738850 0.000000000015 -768.305827739 18 7.642845636197e+02 -4.430542383723e+03 1.574076024270e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237401. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.05D-14 1.01D-09 XBig12= 1.79D+03 2.65D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.05D-14 1.01D-09 XBig12= 3.19D+02 2.30D+00. 96 vectors produced by pass 2 Test12= 1.05D-14 1.01D-09 XBig12= 2.69D+00 1.68D-01. 96 vectors produced by pass 3 Test12= 1.05D-14 1.01D-09 XBig12= 9.08D-04 3.07D-03. 84 vectors produced by pass 4 Test12= 1.05D-14 1.01D-09 XBig12= 1.57D-07 3.35D-05. 17 vectors produced by pass 5 Test12= 1.05D-14 1.01D-09 XBig12= 1.50D-11 2.89D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.01D-09 XBig12= 7.19D-15 5.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 487 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.693 -0.112 252.928 -0.004 0.006 78.823 943.194 -1.722 627.540 -0.012 0.017 121.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2488.100S 2017-08-22T06:35:36.000+02:00 -9.92706 -9.92570 -9.92227 -9.92169 -9.92121 -9.92017 -9.91448 -9.91333 -9.91324 -9.91275 -9.91243 -9.91194 -9.91002 -9.90852 -9.90813 -9.90797 -9.90718 -9.90624 -9.90312 -9.89550 -0.81902 -0.78920 -0.77582 -0.73953 -0.72595 -0.69637 -0.69187 -0.65972 -0.65540 -0.63633 -0.59128 -0.57138 -0.55629 -0.54538 -0.53317 -0.51193 -0.48431 -0.47686 -0.46291 -0.44618 -0.42730 -0.41560 -0.40809 -0.40048 -0.39045 -0.38408 -0.37896 -0.37241 -0.36702 -0.35910 -0.35143 -0.34147 -0.33583 -0.32712 -0.31979 -0.31520 -0.30517 -0.29021 -0.28821 -0.28701 -0.27150 -0.24535 -0.24099 -0.20834 -0.20075 -0.18032 -0.10921 -0.06789 -0.04412 -0.02999 -0.02013 0.01608 0.04607 0.07134 0.08772 0.09250 0.09825 0.10651 0.11605 0.11794 0.12418 0.12685 0.13010 0.13441 0.14013 0.15117 0.16351 0.16402 0.17994 0.18920 0.19678 0.20348 0.21209 0.21662 0.22038 0.22494 0.23411 0.24603 0.25356 0.25452 0.25687 0.25984 0.27086 0.27975 0.28337 0.29388 0.29795 0.30731 0.30824 0.31331 0.31963 0.32485 0.33000 0.33444 0.33615 0.34113 0.35145 0.35214 0.36027 0.36301 0.37000 0.37133 0.37501 0.37748 0.38176 0.38702 0.39088 0.39183 0.39637 0.40464 0.40549 0.41735 0.41771 0.41938 0.42947 0.44046 0.44058 0.45053 0.45676 0.46674 0.47151 0.49602 0.50628 0.51177 0.51655 0.52018 0.54308 0.54649 0.55663 0.56811 0.58083 0.58944 0.59255 0.60328 0.60913 0.62535 0.62968 0.63445 0.65559 0.66153 0.66625 0.68499 0.69210 0.71190 0.72854 0.76311 0.77971 0.82898 0.85380 0.85945 0.88598 0.89384 0.92030 0.93943 0.94445 0.95335 0.96223 0.98294 0.99384 0.99752 1.00339 1.01662 1.02114 1.03098 1.07166 1.11690 1.12836 1.15026 1.15866 1.16454 1.18528 1.19368 1.22730 1.23425 1.25344 1.27302 1.30435 1.31164 1.31840 1.37229 1.41483 1.43447 1.46459 1.48861 22.23444 22.43438 22.47309 22.51840 22.54409 22.57085 22.57526 22.61235 22.63831 22.64812 22.68005 22.69070 22.71557 22.72885 22.74692 22.76935 22.77266 22.79998 22.80791 22.85939 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 C C C 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 -0.403404 0.461900 0.152244 0.458270 0.323352 0.196658 0.493537 0.448987 -0.756552 -0.709384 -0.388909 -0.444780 -0.403709 -0.362303 -0.473927 -0.461093 -0.243916 -0.255422 -0.250008 -0.248707 0.234524 0.253276 0.243142 0.255912 0.240019 0.231067 0.246359 0.244692 0.228322 0.229942 0.228540 0.231369 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 C C C C C C C C C C C C C C C C C C C C -0.403404 0.461900 0.152244 0.458270 0.323352 0.196658 0.493537 0.448987 -0.522028 -0.456107 -0.145767 -0.188868 -0.163689 -0.131236 -0.227567 -0.216401 -0.015594 -0.025480 -0.021468 -0.017339 0.00000 -2.63096744e-01 -2.17978911e-01 9.60605824e-06 4.09693307e+02 -1.12154886e-01 2.52928044e+02 -3.83926914e-03 5.75323170e-03 7.88233589e+01 -0.0008 -0.0003 0.0006 5.1187 5.3838 9.4311 68.0709 86.1561 139.1637 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 68.0303 86.1462 139.1608 152.7491 164.4120 244.7733 280.3586 281.1905 296.5051 355.9571 377.2117 381.4742 441.5337 445.5248 490.3407 508.5873 522.4723 558.5200 567.1869 584.6574 615.3074 644.4783 647.9716 661.2758 683.1959 723.3985 758.6751 760.7762 764.0659 773.5305 797.2943 803.5743 850.7834 863.8009 866.9212 878.6720 902.1997 915.9731 931.9636 943.1853 952.0474 965.0719 968.4757 991.3416 991.5053 1020.5845 1036.5712 1048.8723 1066.4780 1102.2626 1113.2174 1155.4195 1173.0914 1177.3273 1195.0441 1219.7237 1236.0785 1260.0656 1275.3445 1320.4421 1328.5211 1340.3877 1368.2222 1386.2900 1403.3382 1428.2387 1439.6294 1443.5120 1466.9453 1471.2424 1481.6372 1527.6429 1549.2999 1582.3023 1598.9235 1617.1745 1631.4334 1634.5749 3118.1501 3120.0802 3123.1031 3127.1925 3128.6075 3133.0995 3143.6419 3146.8269 3161.2784 3164.2046 3174.0140 3201.0614 4.9102 4.0634 4.0995 4.6003 5.0949 4.4409 5.0513 4.1223 4.0501 5.7223 3.4106 5.9641 3.1141 6.0873 3.1202 5.7296 3.2091 3.0328 6.9694 6.0607 3.1831 6.0159 6.1186 3.7161 5.9114 2.3886 1.3416 6.0183 1.2886 1.6857 2.5180 5.6076 2.0479 4.6286 1.5291 1.4918 5.7188 1.4457 1.7827 2.0928 5.7199 1.4623 1.4750 1.3678 1.3553 2.2385 2.2721 3.0601 1.6921 2.3758 1.7715 1.5230 1.0904 1.0856 1.4889 1.5144 2.2793 1.7789 1.9418 1.9871 2.4064 3.6012 3.1698 3.9334 4.1562 3.5073 2.7373 4.4486 3.1412 2.8676 5.1114 5.1116 5.5380 7.3376 7.4196 6.3898 7.9344 7.0621 1.0866 1.0893 1.0896 1.0892 1.0882 1.0884 1.0951 1.0937 1.1005 1.1004 1.0887 1.1044 0.0134 0.0178 0.0468 0.0632 0.0811 0.1568 0.2339 0.1920 0.2098 0.4272 0.2859 0.5114 0.3577 0.7119 0.4420 0.8732 0.5161 0.5574 1.3210 1.2206 0.7101 1.4722 1.5136 0.9574 1.6257 0.7365 0.4550 2.0523 0.4432 0.5943 0.9431 2.1334 0.8733 2.0348 0.6771 0.6786 2.7426 0.7146 0.9123 1.0969 3.0546 0.8024 0.8151 0.7920 0.7850 1.3737 1.4384 1.9835 1.1339 1.7007 1.2934 1.1979 0.8841 0.8866 1.2528 1.3274 2.0518 1.6641 1.8609 2.0413 2.5023 3.8121 3.4962 4.4537 4.8225 4.2153 3.3426 5.4616 3.9826 3.6571 6.6112 7.0283 7.8320 10.8239 11.1760 9.8458 12.4424 11.1172 6.2245 6.2478 6.2616 6.2757 6.2758 6.2947 6.3761 6.3814 6.4797 6.4916 6.4620 6.6677 1.6182 0.0005 2.0542 0.1047 0.5370 3.1834 1.3999 0.0067 0.3133 0.1706 0.0055 0.1610 0.0003 0.1387 14.2054 1.6611 7.0989 0.0104 4.6019 8.4268 4.7854 4.8115 0.1982 4.4463 1.9619 10.6507 0.8603 5.2194 153.1332 26.1307 16.0475 1.3532 0.8058 0.6857 10.7166 10.8681 2.3797 0.8765 0.3099 24.5366 0.1611 6.5356 21.1967 1.1883 0.1201 5.6506 6.7704 2.4425 2.8887 8.0514 10.8954 15.8883 2.5406 3.8531 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