Gaussian 09 GINC-KIMIK2122 CBGUSER 000159477 EM64L-G09RevD.01 1-Sep-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 224.17329999999987 0 1 AuxInfo=1/0/N:13,8,18,16,17,14,15,12,10,6,7,11,5,4,9,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32O1NNC3C3C3C3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;;s4s5;s2s5;s3;s1s2;s3;s5;s9s10;s8;s11;s11;s14;s15;s16s17;s6;s7;s8;s8;s10;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13903.inp" -scrdir="/scratch/" chk=000159477.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 000159477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 14 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 15.9949146 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 3 4 5 5 5 6 7 8 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 9 4 7 9 4 8 10 6 6 7 11 19 20 13 21 22 12 12 23 14 15 24 25 26 27 16 28 17 29 18 30 18 31 32 1.2201 1.3872 1.3776 1.4005 1.3677 1.4579 1.3856 1.38 1.4146 1.377 1.4337 1.0814 1.0818 1.5147 1.0968 1.098 1.4815 1.3393 1.0844 1.3961 1.3961 1.0822 1.0951 1.0949 1.0945 1.3948 1.0852 1.3949 1.0864 1.3947 1.0862 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 4 4 8 2 2 3 6 6 7 4 4 5 2 2 5 3 3 3 13 13 21 1 1 2 3 3 12 5 5 14 9 9 10 8 8 8 25 25 26 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 9 9 8 10 10 3 6 6 7 11 11 5 19 19 5 20 20 13 21 22 21 22 22 2 12 12 12 23 23 14 15 15 10 24 24 25 26 27 26 27 27 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32 108.4945 124.8616 126.6438 118.6914 119.195 122.1136 118.2717 108.0505 133.6778 107.5349 129.7181 122.747 107.4736 125.1525 127.3735 108.4464 118.9664 132.5872 111.4936 111.734 109.6984 109.9928 108.7161 104.9644 120.3299 125.0371 114.633 124.7948 114.3161 120.8889 120.1195 120.0613 119.8192 118.2438 119.1415 122.6146 111.1916 111.3659 110.3558 107.7264 108.0405 108.0251 120.0894 123.2971 116.6135 120.0871 122.1265 117.7864 120.0105 120.0489 119.9407 120.0013 120.0262 119.9726 119.9926 120.0105 119.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 4 4 9 9 4 4 7 7 8 8 10 10 4 4 4 10 10 10 4 4 8 8 2 2 3 3 7 7 11 11 6 6 11 11 6 6 7 7 3 3 3 21 21 21 22 22 22 1 1 2 2 3 3 23 23 5 5 15 15 5 5 14 14 11 11 28 28 11 11 29 29 14 14 30 30 15 15 31 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 7 7 7 7 9 9 9 9 4 4 4 4 8 8 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 6 3 6 5 20 5 20 1 12 1 12 2 6 2 6 13 21 22 13 21 22 12 23 12 23 5 19 5 19 4 19 4 19 2 20 2 20 14 15 14 15 25 26 27 25 26 27 25 26 27 10 24 10 24 9 24 9 24 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 179.9773 -0.0272 -0.0092 179.9863 0.0212 -179.9901 -179.9926 -0.0039 -179.9733 -0.026 0.0426 179.9899 -179.9026 0.1033 0.0358 -179.9583 -90.0017 33.5406 149.5155 90.0618 -146.3959 -30.421 -0.0264 179.8071 179.9098 -0.2567 0.0225 -179.7667 -179.983 0.2278 -0.0096 179.7735 -179.9925 -0.2094 -0.0071 -179.9937 179.9773 -0.0093 179.9968 -0.0064 0.0162 -179.9871 -58.9202 61.234 -178.796 176.5549 -63.2909 56.6791 62.1373 -177.7084 -57.7384 179.9795 0.0478 0.035 -179.8966 -0.0107 179.9184 -179.8339 0.0953 179.9879 -0.0077 -0.0089 179.9956 -179.9872 0.0048 0.0096 -179.9984 0.0007 179.9993 179.9965 -0.0049 -0.0019 179.995 -179.9943 0.0027 0.007 -179.9997 -179.9916 0.0017 -0.0064 -179.9996 179.9967 0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 192 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= 9316 NPrTT= 48006 LenC2= 8329 LenP2D= 27508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.66D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00369 0.00553 0.01091 0.01377 0.01505 0.01745 0.01910 0.01934 0.02009 0.02035 0.02080 0.02141 0.02154 0.02154 0.02156 0.02158 0.02161 0.02171 0.02187 0.02284 0.02442 0.03386 0.04310 0.04333 0.04555 0.05473 0.05657 0.05785 0.09590 0.12139 0.12846 0.14115 0.15059 0.15931 0.15964 0.15990 0.16000 0.16003 0.16027 0.16044 0.16119 0.16196 0.21330 0.21725 0.21821 0.22150 0.22261 0.23113 0.23331 0.24261 0.24547 0.24908 0.25036 0.25484 0.27303 0.30861 0.31369 0.33946 0.33987 0.34199 0.34223 0.34302 0.35033 0.35258 0.35262 0.35293 0.35427 0.35485 0.35689 0.35751 0.36037 0.36596 0.38240 0.38882 0.39705 0.42174 0.42257 0.42603 0.45148 0.46194 0.46390 0.46654 0.46814 0.47658 0.48604 0.49858 0.51241 0.54617 0.87414 RFO step: Lambda=-5.31883469D-09. 1 2 3 0.00132916 0.00000100 0.00000000 0.00000061 0.00000003 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 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 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 2.39096 2.67579 2.63527 2.73636 2.64528 2.80298 2.61240 2.64019 2.74039 2.65784 2.78952 2.05597 2.05247 2.91510 2.08832 2.08682 2.74424 2.61998 2.06657 2.69067 2.68911 2.06069 2.08619 2.08474 2.08786 2.66347 2.07075 2.66622 2.07096 2.67460 2.07093 2.67226 2.07117 2.07029 1.89579 2.17906 2.20830 2.07756 2.08043 2.12370 2.06728 1.89332 2.32258 1.87652 2.20299 2.20368 1.86805 2.20680 2.20768 1.89110 2.08472 2.30682 1.97015 1.88391 1.87649 1.93124 1.92791 1.87037 2.09380 2.22641 1.96297 2.14411 2.01704 2.12203 2.11306 2.11175 2.05837 2.13248 2.04940 2.10130 1.93657 1.94063 1.91852 1.88800 1.88939 1.88922 2.11273 2.08650 2.08383 2.11328 2.08791 2.08182 2.10072 2.08830 2.09414 2.09984 2.08929 2.09403 2.08141 2.10078 2.10100 3.14036 0.00026 0.00714 -3.13296 -0.00064 -3.11072 3.13241 0.02233 3.13634 -0.00512 0.00462 -3.13684 3.08232 -0.06121 -0.00148 3.13817 -1.39681 0.74326 2.75573 1.68550 -2.45761 -0.44515 -0.00579 3.13980 -3.08801 0.05759 0.00020 -3.10459 -3.13959 0.03880 -0.00059 3.10418 3.13867 -0.03975 0.00075 3.10532 -3.13850 -0.03394 2.87620 -0.26631 -0.26816 2.87252 -1.06897 1.03319 3.12489 3.10082 -1.08020 1.01150 1.03250 3.13467 -1.05682 3.13945 -0.00471 -0.00229 3.13673 0.00785 -3.13110 -3.13798 0.00626 3.13555 -0.02273 -0.00515 3.11975 -3.14129 -0.01989 -0.00058 3.12082 0.00701 3.14064 -3.11791 0.01571 0.00450 3.13848 -3.11697 0.01701 -0.00300 3.13805 -3.13660 0.00445 -0.00269 3.13945 -3.13665 0.00548 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 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-0.00002 0.00002 0.00005 0.00009 2.39098 2.67581 2.63531 2.73634 2.64531 2.80297 2.61244 2.64020 2.74038 2.65781 2.78948 2.05597 2.05249 2.91511 2.08832 2.08682 2.74420 2.61996 2.06657 2.69065 2.68913 2.06071 2.08619 2.08474 2.08786 2.66347 2.07077 2.66621 2.07098 2.67460 2.07094 2.67228 2.07118 2.07029 1.89578 2.17904 2.20834 2.07756 2.08043 2.12367 2.06728 1.89333 2.32257 1.87655 2.20296 2.20367 1.86803 2.20683 2.20767 1.89108 2.08478 2.30677 1.97015 1.88390 1.87651 1.93120 1.92792 1.87040 2.09379 2.22640 1.96299 2.14407 2.01705 2.12206 2.11303 2.11175 2.05840 2.13251 2.04936 2.10131 1.93657 1.94058 1.91849 1.88803 1.88942 1.88925 2.11272 2.08643 2.08392 2.11326 2.08785 2.08190 2.10072 2.08829 2.09415 2.09984 2.08928 2.09404 2.08141 2.10077 2.10100 3.14044 0.00035 0.00701 -3.13308 -0.00064 -3.11052 3.13261 0.02273 3.13647 -0.00497 0.00450 -3.13694 3.08205 -0.06149 -0.00140 3.13825 -1.39673 0.74327 2.75578 1.68522 -2.45796 -0.44546 -0.00586 3.13981 -3.08771 0.05796 0.00008 -3.10442 -3.13971 0.03898 -0.00047 3.10400 3.13873 -0.03999 0.00068 3.10502 -3.13851 -0.03418 2.87433 -0.26814 -0.27010 2.87062 -1.06918 1.03299 3.12467 3.10067 -1.08035 1.01133 1.03233 3.13450 -1.05701 3.13935 -0.00477 -0.00241 3.13666 0.00794 -3.13106 -3.13797 0.00622 3.13552 -0.02301 -0.00522 3.11943 -3.14129 -0.02013 -0.00055 3.12061 0.00706 3.14059 -3.11761 0.01592 0.00451 3.13842 -3.11672 0.01719 -0.00301 3.13799 -3.13650 0.00449 -0.00271 3.13947 -3.13661 0.00558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.006825 0.001329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.163352e-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 1 2 2 2 3 3 3 4 5 5 5 6 7 8 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 9 4 7 9 4 8 10 6 6 7 11 19 20 13 21 22 12 12 23 14 15 24 25 26 27 16 28 17 29 18 30 18 31 32 1.2652 1.416 1.3945 1.448 1.3998 1.4833 1.3824 1.3971 1.4502 1.4065 1.4762 1.088 1.0861 1.5426 1.1051 1.1043 1.4522 1.3864 1.0936 1.4238 1.423 1.0905 1.104 1.1032 1.1048 1.4094 1.0958 1.4109 1.0959 1.4153 1.0959 1.4141 1.096 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 4 4 8 2 2 3 6 6 7 4 4 5 2 2 5 3 3 3 13 13 21 1 1 2 3 3 12 5 5 14 9 9 10 8 8 8 25 25 26 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 9 9 8 10 10 3 6 6 7 11 11 5 19 19 5 20 20 13 21 22 21 22 22 2 12 12 12 23 23 14 15 15 10 24 24 25 26 27 26 27 27 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32 108.6209 124.8509 126.5263 119.0353 119.2001 121.6788 118.4462 108.4794 133.0742 107.5165 126.2218 126.2616 107.0314 126.4405 126.491 108.3518 119.4455 132.1709 112.8814 107.9401 107.515 110.6521 110.461 107.1644 119.966 127.5638 112.4702 122.8484 115.5676 121.5836 121.0695 120.9945 117.936 122.1821 117.4222 120.3955 110.9574 111.1901 109.9231 108.1747 108.2542 108.2442 121.0507 119.5478 119.3947 121.082 119.6284 119.2796 120.3622 119.651 119.9852 120.3121 119.7076 119.9789 119.2558 120.3658 120.3784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 9 4 4 9 9 4 4 7 7 8 8 10 10 4 4 4 10 10 10 4 4 8 8 2 2 3 3 7 7 11 11 6 6 11 11 6 6 7 7 3 3 3 21 21 21 22 22 22 1 1 2 2 3 3 23 23 5 5 15 15 5 5 14 14 11 11 28 28 11 11 29 29 14 14 30 30 15 15 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 7 7 7 7 9 9 9 9 4 4 4 4 8 8 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 6 3 6 5 20 5 20 1 12 1 12 2 6 2 6 13 21 22 13 21 22 12 23 12 23 5 19 5 19 4 19 4 19 2 20 2 20 14 15 14 15 25 26 27 25 26 27 25 26 27 10 24 10 24 9 24 9 24 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 179.9295 0.0151 0.4091 -179.5053 -0.0365 -178.231 179.4737 1.2792 179.699 -0.2931 0.2646 -179.7276 176.604 -3.5072 -0.0849 179.804 -80.0313 42.5856 157.8916 96.5722 -140.8109 -25.5049 -0.3319 179.8975 -176.9298 3.2995 0.0115 -177.8798 -179.8854 2.2232 -0.0337 177.8563 179.8324 -2.2776 0.0432 177.9216 -179.8228 -1.9444 164.7939 -15.2585 -15.3645 164.5831 -61.2477 59.1977 179.043 177.6639 -61.8908 57.9546 59.1581 179.6034 -60.5512 179.8773 -0.27 -0.1313 179.7214 0.4497 -179.3987 -179.7932 0.3585 179.6539 -1.3024 -0.2952 178.7484 -179.9825 -1.1395 -0.0334 178.8097 0.4018 179.9451 -178.6433 0.9 0.2576 179.8218 -178.5894 0.9748 -0.172 179.7968 -179.7138 0.2549 -0.154 179.8773 -179.717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:13,8,18,16,17,14,15,12,10,6,7,11,5,4,9,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32O1NNC3C3C3C3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;;s4s5;s2s5;s3;s1s2;s3;s5;s9s10;s8;s11;s11;s14;s15;s16s17;s6;s7;s8;s8;s10;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275024 0.000000 4.054675 2.364784 0.000000 3.563104 1.387235 1.367659 0.000000 4.164114 2.234821 3.609271 2.253400 0.000000 4.502661 2.239480 2.526231 1.380024 1.414574 0.000000 2.839302 1.377627 3.523638 2.243820 1.376988 2.251853 0.000000 5.512127 3.698277 1.457939 2.431183 4.384366 3.033680 4.669389 0.000000 1.220113 1.400470 2.836075 2.471176 3.594815 3.591341 2.482370 4.293942 0.000000 3.560377 2.700651 1.385648 2.374722 4.550068 3.722040 4.064298 2.488668 2.422132 0.000000 5.286482 3.607465 4.991759 3.658976 1.433741 2.578494 2.467299 5.608008 4.905151 5.981514 0.000000 2.399806 2.426060 2.414939 2.818624 4.614872 4.176380 3.752225 3.742523 1.481510 1.339347 6.020210 0.000000 6.229750 4.456965 2.457298 3.248430 4.968332 3.657313 5.337284 1.514736 5.050720 3.305661 6.085772 4.497834 0.000000 5.391119 4.232083 6.032837 4.665665 2.452252 3.808019 2.879585 6.826516 5.324454 6.841839 1.396091 6.631664 7.320660 0.000000 6.564759 4.674809 5.563649 4.361944 2.451560 3.039402 3.725958 5.842808 6.045999 6.735795 1.396120 7.000505 6.200244 2.415920 0.000000 6.729429 5.622377 7.338881 5.979132 3.729763 4.991855 4.274243 8.024363 6.714570 8.208175 2.418075 8.026102 8.455936 1.394805 2.789623 0.000000 7.701795 5.962821 6.958426 5.745367 3.729385 4.433570 4.884708 7.206196 7.300038 8.120086 2.418154 8.333524 7.507047 2.789636 1.394899 2.415816 0.000000 7.772531 6.358808 7.737793 6.432103 4.226043 5.243843 5.104304 8.188830 7.586607 8.771458 2.792302 8.783731 8.537429 2.415901 2.416103 1.394690 1.394958 0.000000 5.555881 3.281865 2.949011 2.189125 2.242201 1.081377 3.301304 2.917398 4.586795 4.295553 2.997063 4.984012 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1.15916 0.83091 0.83844 0.68020 1.01993 0.99725 1.11183 0.13238 0.06400 0.40648 1.15903 0.83114 0.82029 0.68708 0.98264 0.98651 1.16671 0.02123 0.07512 0.39716 1.17420 0.81412 0.76491 0.17219 0.90122 0.82801 0.89574 -0.06962 -0.07653 0.20047 1.17423 0.81379 0.75420 0.39165 0.93754 0.91185 0.81461 -0.17753 -0.21795 0.22676 1.17414 0.81407 0.73031 0.55764 0.88195 0.94400 0.87229 0.10294 0.21132 0.28448 1.17421 0.81407 0.74377 0.54437 0.79123 0.98767 0.86584 0.08250 0.14293 0.24014 1.17424 0.81424 0.73509 0.62728 0.97476 0.76341 0.92846 0.19669 0.06165 0.10985 1.17441 0.81408 0.78965 0.20996 0.90193 0.86506 0.77474 0.06651 0.08120 0.15925 1.17434 0.81411 0.76691 0.38852 0.88240 0.93875 0.80091 0.09621 0.03989 0.23115 1.17428 0.81376 0.75971 0.39587 0.92781 0.93648 0.78198 -0.10257 -0.22846 0.19543 1.17424 0.81417 0.74180 0.52992 0.91238 0.92133 0.83798 0.14032 0.03164 0.26540 1.17419 0.81435 0.72709 0.66941 0.93933 0.91808 0.87801 0.23707 0.18992 0.12212 1.17431 0.81397 0.75105 0.53956 0.93437 0.93892 0.77110 0.02602 0.15556 0.23720 1.17431 0.81398 0.75020 0.53515 0.93459 0.93446 0.77401 0.06432 0.15962 0.24765 1.17437 0.81406 0.75368 0.52169 0.93416 0.93627 0.75605 0.04000 0.09182 0.24352 1.17438 0.81407 0.75391 0.51956 0.93030 0.93806 0.75731 0.02069 0.11024 0.24272 1.17437 0.81412 0.75500 0.51477 0.94426 0.91847 0.76534 0.15475 -0.03375 0.24093 0.51787 0.23595 0.51151 0.20244 0.51648 0.24398 0.51727 0.25178 0.51906 0.24406 0.51024 0.23004 0.51359 0.25484 0.51252 0.23996 0.51279 0.26137 0.52272 0.25182 0.52300 0.25129 0.52118 0.24807 0.52141 0.25084 0.52082 0.24751 -2.2720 5.7266 -0.4971 6.1809 -84.8376 -104.8453 -110.6278 -14.8114 2.0132 -1.1488 15.2660 -4.7417 -10.5243 -14.8114 2.0132 -1.1488 -24.5035 50.5305 -2.3675 28.9221 21.3052 -4.6118 -8.9335 -6.4683 -7.5833 -2.9799 -4810.7749 -1756.7681 -193.8103 -5.7248 40.9158 -98.9676 -9.2404 5.2420 -5.6640 -1110.3790 -1035.2930 -318.2557 -23.6492 17.3974 10.7913 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 0 224.17329999999987 AuxInfo=1/0/N:13,8,18,16,17,14,15,12,10,6,7,11,5,4,9,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32O1NNC3C3C3C3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;;s4s5;s2s5;s3;s1s2;s3;s5;s9s10;s8;s11;s11;s14;s15;s16s17;s6;s7;s8;s8;s10;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351130 0.000000 4.173577 2.419248 0.000000 3.666898 1.415969 1.399823 0.000000 4.266437 2.271104 3.676991 2.289487 0.000000 4.622237 2.282770 2.565697 1.397131 1.450151 0.000000 2.910108 1.394524 3.592404 2.282688 1.406466 2.304090 0.000000 5.655215 3.776634 1.483271 2.484969 4.471264 3.087086 4.762151 0.000000 1.265241 1.448022 2.910538 2.538711 3.678079 3.678737 2.538741 4.392627 0.000000 3.675557 2.748993 1.382422 2.399741 4.614159 3.759280 4.127630 2.502969 2.485101 0.000000 5.465169 3.702764 5.077652 3.721045 1.476152 2.609948 2.571605 5.688398 5.055517 6.080549 0.000000 2.439255 2.411017 2.431567 2.817955 4.634576 4.192120 3.753713 3.791321 1.452187 1.386433 6.094782 0.000000 6.366065 4.486772 2.521717 3.247588 4.928223 3.593050 5.337916 1.542604 5.151409 3.417229 6.008258 4.613153 0.000000 5.674367 4.407246 6.181396 4.787127 2.525025 3.875763 3.060249 6.947751 5.570432 7.023698 1.423843 6.800112 7.215377 0.000000 6.734546 4.766418 5.636093 4.421440 2.523374 3.082624 3.832483 5.912504 6.185922 6.813541 1.423015 7.060179 6.172726 2.439414 0.000000 7.033160 5.807313 7.487247 6.105031 3.820153 5.065404 4.463689 8.137853 6.974836 8.393148 2.466596 8.205792 8.337167 1.409445 2.817935 0.000000 7.915906 6.086251 7.044630 5.823815 3.820541 4.488329 5.026824 7.274068 7.477726 8.219351 2.467524 8.424378 7.451714 2.818901 1.410905 2.441123 0.000000 8.053765 6.532488 7.869478 6.550417 4.335422 5.322366 5.290414 8.288759 7.826731 8.930010 2.859272 8.938108 8.449283 2.450786 2.450363 1.415336 1.414099 0.000000 5.685949 3.336137 3.003214 2.222933 2.272259 1.087973 3.355818 2.984698 4.686378 4.345505 2.986504 5.020132 3.312024 4.367671 2.952147 5.367227 4.294521 5.346826 0.000000 2.669163 2.147911 4.529739 3.301421 2.282299 3.376541 1.086121 5.784585 2.798891 4.852759 3.033482 4.201185 6.356620 3.024913 4.409346 4.369560 5.423469 5.416170 4.407337 0.000000 6.096148 4.018728 2.105019 2.640800 4.234204 2.809272 4.776740 1.105090 4.866690 3.302638 5.288497 4.482167 2.191650 6.639302 5.296726 7.733341 6.616927 7.732997 2.446925 5.835954 0.000000 6.109815 4.503350 2.098923 3.349669 5.453043 4.102961 5.617586 1.104297 4.855274 2.591607 6.705663 3.968275 2.188625 7.959174 6.924137 9.166900 8.284558 9.319567 4.022222 6.591181 1.777915 0.000000 4.597154 3.841615 2.100456 3.363788 5.632074 4.650786 5.215809 2.648516 3.483647 1.093581 7.082343 2.169398 3.489757 8.076604 7.722627 9.432809 9.132631 9.913151 5.079529 5.944206 3.560534 2.296887 0.000000 2.725974 3.406901 3.412281 3.908211 5.666421 5.281445 4.679603 4.656849 2.180959 2.154353 7.109564 1.090472 5.438473 7.728084 8.118977 9.135655 9.470587 9.932580 6.105851 4.968325 5.412827 4.646935 2.510953 0.000000 6.279257 4.713371 2.810003 3.689825 5.509909 4.293574 5.693149 2.194671 5.112089 3.288057 6.675105 4.409576 1.103963 7.774387 7.000903 8.954020 8.289841 9.191264 4.208805 6.629821 3.111018 2.537366 3.195614 5.083892 0.000000 6.234165 4.220113 2.797630 3.032052 4.274043 3.051990 4.830005 2.197030 5.093133 3.858094 5.218730 4.854976 1.103195 6.382200 5.373735 7.447734 6.601989 7.551389 2.722039 5.843424 2.561092 3.110250 4.190710 5.772406 1.787604 0.000000 7.443051 5.513294 3.466136 4.205149 5.750460 4.367671 6.304853 2.182168 6.214737 4.354262 6.702958 5.623755 1.104848 7.969776 6.660162 9.000839 7.862999 8.961951 3.853917 7.349967 2.517776 2.531056 4.262766 6.412276 1.789841 1.789107 0.000000 4.977237 4.119252 6.179810 4.799341 2.743851 4.170820 2.747534 7.133210 5.076791 6.833039 2.183337 6.408770 7.420441 1.095795 3.436165 2.168737 3.914504 3.438600 4.866246 2.374062 6.973088 8.108450 7.913839 7.248252 7.845944 6.628254 8.277882 0.000000 6.941531 4.779491 5.172083 4.130577 2.742931 2.755712 4.126313 5.218632 6.217696 6.445309 2.183556 6.892328 5.512416 3.436947 1.095905 3.913622 2.168891 3.437432 2.295502 4.893615 4.482747 6.192588 7.260121 7.973469 6.437472 4.799074 5.882121 4.349197 0.000000 7.433680 6.498086 8.349926 6.956350 4.695121 6.015637 5.118180 9.088774 7.542321 9.164191 3.454438 8.850149 9.270184 2.171583 3.913801 1.095887 3.436497 2.180482 6.393501 4.815535 8.740212 10.113410 10.226176 9.718859 9.822909 8.368482 9.974518 2.489486 5.009502 0.000000 8.873328 6.937236 7.633659 6.512989 4.695545 5.135774 5.975228 7.675682 8.355527 8.879212 3.455577 9.208054 7.815798 3.914898 2.173614 3.436774 1.096017 2.179407 4.736512 6.446036 6.918832 8.652849 9.728987 10.273207 8.726348 6.994536 8.085455 5.010514 2.490097 4.346104 0.000000 9.088562 7.622521 8.950542 7.640451 5.430970 6.395717 6.364769 9.325490 8.903233 10.023308 3.954821 10.029916 9.447090 3.444195 3.444246 2.184282 2.183301 1.095549 6.360787 6.432708 8.736778 10.355664 11.001743 11.019140 10.203446 8.530632 9.910162 4.342643 4.341797 2.516862 2.515795 0.000000 0.7759135 0.2390796 0.1877707 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8287 LenP2D= 27260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.06D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -763.334588600299 -763.220542348093 0.114046252205 -763.583540637263 -0.362998289170 -763.638837229128 -0.055296591865 -763.695542129782 -0.056704900654 -763.703988750649 -0.008446620867 -763.705020090088 -0.001031339439 -763.705123085720 -0.000102995632 -763.705144044625 -0.000020958905 -763.705092686861 0.000051357764 -763.705092538394 0.000000148467 -763.705093209926 -0.000000671533 -763.705093326261 -0.000000116334 -763.705093344901 -0.000000018641 -763.705093345800 -0.000000000899 -763.705093345868 -0.000000000068 -763.705093345910 -0.000000000043 -763.705093345928 -0.000000000018 -763.705093346 18 7.612540838459e+02 -4.216075097467e+03 1.471591472755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 2818572288 MDV= 2582183255 LenX= 2582183255 LenY= 2582139550 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.93890255e-01 2.25302425e+00 -1.95582138e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 7 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 0.014425761 -0.067257606 0.007561499 0.000770252 0.002481812 0.000121290 -0.013638084 -0.001196483 -0.008782907 0.005192634 0.003503484 0.000230546 0.000975184 -0.009021632 0.000730377 -0.002886462 0.028607559 -0.003089158 -0.002966496 -0.026613572 0.002842146 -0.009860374 0.008985208 -0.004006440 -0.043003951 0.031781933 -0.004404015 -0.013522424 0.044305719 -0.005094251 -0.005490754 0.006081869 -0.000804009 0.029919569 -0.031186115 0.004728626 0.001113702 0.006155991 0.009652092 0.014699207 -0.012895888 0.001801393 0.008399196 0.012516273 -0.001123991 0.002270061 -0.008230943 0.000953011 0.003605351 0.009015889 -0.000849578 0.015777719 0.002346385 0.000219637 0.002176645 0.004401964 -0.000123389 0.000632642 -0.001865933 0.000203495 0.006513299 -0.004200112 -0.002617544 -0.004893813 -0.003313785 -0.003378881 -0.006267157 0.004388975 -0.001086586 -0.002235027 -0.004003781 0.000290791 -0.004704779 -0.001900397 0.003094727 0.004913231 -0.000542843 0.003290776 -0.000993582 0.007001776 -0.000224218 -0.007488204 -0.003021611 0.000122795 -0.006691498 0.002826590 -0.000512495 0.003307978 -0.005536145 0.000682148 0.003115787 0.005917022 -0.000563698 0.006834385 0.000468400 0.000135809 0.067257606 0.012792864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -763.724685603633 -763.724735262570 -0.000049658938 -763.724801644671 -0.000066382100 -763.724800462217 0.000001182453 -763.724802219902 -0.000001757684 -763.724802168153 0.000000051749 -763.724802264357 -0.000000096204 -763.724802270593 -0.000000006236 -763.724802270755 -0.000000000162 -763.724802270827 -0.000000000072 -763.724802270832 -0.000000000005 -763.724802271 11 7.599406329160e+02 -4.173028714497e+03 1.450881727371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 2818572288 MDV= 2582183255 LenX= 2582183255 LenY= 2582139550 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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57.396878 57.402308 57.387811 57.378808 80.074264 80.072518 105.843266 7.599406329160D+02 PT6991.700S Fri Sep 1 17:43:12 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N 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 -0.230187 -0.240575 -0.126907 0.395286 0.370846 -0.573137 -0.386723 -0.385673 0.163206 -0.133191 0.345715 -0.369185 -0.669589 -0.342059 -0.388303 -0.265633 -0.261228 -0.248249 0.246185 0.286050 0.239540 0.230950 0.236878 0.259727 0.231570 0.247518 0.225839 0.225451 0.225708 0.230751 0.227748 0.231669 0.00000 -9.97059 -9.96996 -9.92399 -9.91757 -9.91396 -9.91353 -9.91295 -9.90432 -9.90355 -9.90339 -9.90259 -9.90254 -9.90123 -0.96230 -0.92986 -0.88644 -0.77803 -0.75848 -0.72493 -0.70874 -0.67577 -0.67101 -0.66928 -0.61238 -0.59161 -0.57633 -0.55046 -0.53917 -0.52381 -0.49834 -0.47632 -0.45467 -0.44743 -0.43318 -0.42494 -0.41419 -0.40860 -0.40299 -0.39600 -0.38829 -0.37530 -0.36814 -0.36317 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197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.73558 -14.08061 -14.06390 -10.00633 -9.98410 -9.97059 -9.96996 -9.92399 -9.91757 -9.91396 -9.91353 -9.91295 -9.90432 -9.90355 -9.90339 -9.90259 -9.90254 -9.90123 -0.96230 -0.92986 -0.88644 -0.77803 -0.75848 -0.72493 -0.70874 -0.67577 -0.67101 -0.66928 -0.61238 -0.59161 -0.57633 -0.55046 -0.53917 -0.52381 -0.49834 -0.47632 -0.45467 -0.44743 -0.43318 -0.42494 -0.41419 -0.40860 -0.40299 -0.39600 -0.38829 -0.37530 -0.36814 -0.36317 -0.35842 -0.34876 -0.34176 -0.33924 -0.33424 -0.32566 -0.31659 -0.30511 -0.29475 -0.25461 -0.23123 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13253 0.85917 0.97450 0.86093 1.30531 1.03773 1.02928 0.44925 0.22751 0.38209 1.15925 0.83090 0.83636 0.71964 1.00475 0.97537 1.10200 0.14337 0.08248 0.41489 1.15911 0.83111 0.82198 0.70590 0.97363 0.97755 1.15298 0.03872 0.08185 0.40147 1.17427 0.81420 0.76250 0.21662 0.88302 0.80997 0.89469 -0.07178 -0.09194 0.20802 1.17432 0.81390 0.74913 0.46115 0.91355 0.89356 0.80796 -0.18567 -0.20167 0.24548 1.17421 0.81411 0.73174 0.57204 0.87028 0.93554 0.85864 0.09001 0.20742 0.29272 1.17427 0.81414 0.74565 0.54632 0.78429 0.97885 0.85208 0.08206 0.13716 0.24294 1.17432 0.81425 0.73632 0.63833 0.96902 0.74223 0.92227 0.18310 0.06032 0.11235 1.17452 0.81409 0.79108 0.21905 0.88056 0.85014 0.76724 0.06766 0.06223 0.17068 1.17440 0.81415 0.76719 0.42565 0.87739 0.92364 0.78831 0.08901 0.05871 0.23356 1.17436 0.81384 0.75508 0.46097 0.90520 0.90756 0.78721 -0.10815 -0.16383 0.14402 1.17426 0.81423 0.74168 0.53219 0.91679 0.90342 0.83807 0.12713 0.02191 0.27918 1.17423 0.81439 0.72551 0.68594 0.93775 0.91360 0.86260 0.23506 0.19333 0.11945 1.17437 0.81401 0.75086 0.56105 0.92232 0.91027 0.78198 0.04421 0.17275 0.22886 1.17437 0.81401 0.75008 0.55468 0.92499 0.90513 0.78500 0.06472 0.16557 0.23927 1.17441 0.81412 0.75409 0.52962 0.92271 0.91010 0.77183 0.03574 0.09467 0.23296 1.17441 0.81411 0.75366 0.53072 0.91790 0.91399 0.77264 0.01298 0.12454 0.23000 1.17441 0.81417 0.75472 0.53070 0.93598 0.89321 0.77381 0.14846 0.00375 0.21710 0.51392 0.23877 0.50792 0.20330 0.51362 0.25195 0.51457 0.26463 0.51376 0.25131 0.50764 0.24337 0.50932 0.26032 0.50902 0.24044 0.50814 0.26695 0.51734 0.25415 0.51871 0.26024 0.51626 0.25860 0.51655 0.26103 0.51603 0.25602 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N 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 -0.258287 -0.269024 -0.144319 0.400421 0.328292 -0.546705 -0.357744 -0.352494 0.202744 -0.152000 0.323739 -0.348848 -0.661849 -0.360681 -0.377823 -0.240247 -0.244972 -0.246313 0.247318 0.288783 0.234424 0.220796 0.234925 0.248984 0.230355 0.250544 0.224913 0.228510 0.221051 0.225136 0.222418 0.227954 0.00000 -8.38505905e-01 2.47519664e+00 -5.89829719e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1313 6.2913 -0.1499 6.6442 -84.1796 -106.8074 -110.6175 -16.6633 1.7749 -3.0206 16.3552 -6.2726 -10.0827 -16.6633 1.7749 -3.0206 -18.2949 62.4470 5.4866 31.6051 31.8937 -0.2553 -4.5157 -5.0485 -1.3198 -10.2605 -4894.2273 -1833.1432 -238.1999 -66.0957 36.4332 -171.8571 -31.6203 -25.6824 -13.8219 -1169.1177 -1060.7483 -325.8131 -54.2005 -3.6394 -6.5914 0 -763.7248023 5.219E-9 7.482E-6 12.1597159,-4.6635025,-7.4962134,-12.3887745,1.3195734,-2.2457585 C01 [X(C15H14N2O1)] -0.8385059 2.4751966 -0.058983 @ 0.000001167 -0.000011489 -0.000002939 -0.000014574 -0.000007624 -0.000010724 0.000009824 0.000018481 -0.000019412 0.000008565 -0.000002742 0.000013657 0.000004251 -0.000007745 0.000009744 0.000005485 0.000004049 -0.000010188 0.000014059 0.000004214 -0.000003939 -0.000002850 -0.000006816 0.000004623 -0.000011824 0.000020642 0.000004782 -0.000018898 -0.000013190 0.000006652 -0.000012480 -0.000010659 0.000001495 0.000015972 0.000013838 -0.000004696 0.000001592 0.000004263 0.000009013 0.000005389 0.000000373 -0.000008171 0.000017482 0.000010143 0.000008346 -0.000003697 0.000002189 -0.000002986 -0.000008482 -0.000000243 0.000003014 0.000004737 -0.000004413 0.000001388 -0.000003028 0.000000124 0.000003048 0.000002119 -0.000004033 -0.000003959 0.000003670 0.000002731 0.000002027 -0.000002297 0.000002162 0.000000842 -0.000000339 0.000002245 -0.000004594 -0.000002554 -0.000004693 -0.000003953 -0.000003338 -0.000001560 0.000000120 0.000001566 -0.000003775 -0.000001290 0.000001590 0.000001813 -0.000002694 -0.000007726 -0.000001862 0.000006659 -0.000004206 0.000000170 -0.000003485 -0.000001404 -0.000005528 0.000002240 -0.000000141 0.000000797 0.000001728 0.000000370 -0.000001859 0.000003654 224.17329999999987 AuxInfo=1/0/N:13,8,18,16,17,14,15,12,10,6,7,11,5,4,9,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32O1NNC3C3C3C3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;;s4s5;s2s5;s3;s1s2;s3;s5;s9s10;s8;s11;s11;s14;s15;s16s17;s6;s7;s8;s8;s10;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000159477 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:13,8,18,16,17,14,15,12,10,6,7,11,5,4,9,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32O1NNC3C3C3C3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;;s4s5;s2s5;s3;s1s2;s3;s5;s9s10;s8;s11;s11;s14;s15;s16s17;s6;s7;s8;s8;s10;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16882.inp" -scrdir="/scratch/" chk=000159477-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 000159477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 14 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 15.9949146 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 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 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 (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| 0.000026 0.000009 0.006875 0.001874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.186111e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1198.4815955845 208 488 208 63 63 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 0 224.17329999999987 AuxInfo=1/0/N:13,8,18,16,17,14,15,12,10,6,7,11,5,4,9,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32O1NNC3C3C3C3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;;s4s5;s2s5;s3;s1s2;s3;s5;s9s10;s8;s11;s11;s14;s15;s16s17;s6;s7;s8;s8;s10;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351130 0.000000 4.173577 2.419248 0.000000 3.666898 1.415969 1.399823 0.000000 4.266437 2.271104 3.676991 2.289487 0.000000 4.622237 2.282770 2.565696 1.397130 1.450151 0.000000 2.910108 1.394524 3.592404 2.282688 1.406466 2.304090 0.000000 5.655215 3.776635 1.483271 2.484970 4.471265 3.087087 4.762151 0.000000 1.265242 1.448021 2.910538 2.538711 3.678080 3.678737 2.538741 4.392628 0.000000 3.675557 2.748993 1.382422 2.399741 4.614159 3.759280 4.127629 2.502970 2.485100 0.000000 5.465170 3.702764 5.077652 3.721045 1.476152 2.609948 2.571605 5.688398 5.055517 6.080549 0.000000 2.439255 2.411016 2.431568 2.817955 4.634576 4.192119 3.753712 3.791322 1.452187 1.386433 6.094782 0.000000 6.366064 4.486771 2.521716 3.247588 4.928223 3.593050 5.337916 1.542603 5.151408 3.417229 6.008257 4.613152 0.000000 5.674366 4.407246 6.181396 4.787127 2.525024 3.875762 3.060249 6.947751 5.570431 7.023698 1.423844 6.800111 7.215376 0.000000 6.734546 4.766418 5.636092 4.421440 2.523373 3.082623 3.832483 5.912505 6.185921 6.813540 1.423014 7.060178 6.172725 2.439414 0.000000 7.033160 5.807314 7.487246 6.105031 3.820153 5.065404 4.463689 8.137854 6.974837 8.393147 2.466596 8.205792 8.337167 1.409446 2.817935 0.000000 7.915905 6.086251 7.044629 5.823814 3.820541 4.488328 5.026824 7.274068 7.477725 8.219350 2.467524 8.424377 7.451713 2.818901 1.410905 2.441123 0.000000 8.053765 6.532488 7.869477 6.550416 4.335421 5.322365 5.290414 8.288759 7.826730 8.930009 2.859272 8.938107 8.449282 2.450786 2.450363 1.415335 1.414099 0.000000 5.685949 3.336137 3.003213 2.222932 2.272259 1.087974 3.355818 2.984698 4.686377 4.345504 2.986504 5.020131 3.312024 4.367671 2.952147 5.367227 4.294521 5.346826 0.000000 2.669163 2.147911 4.529739 3.301421 2.282299 3.376541 1.086122 5.784586 2.798891 4.852759 3.033482 4.201185 6.356620 3.024913 4.409346 4.369560 5.423469 5.416170 4.407337 0.000000 6.096148 4.018728 2.105018 2.640800 4.234204 2.809272 4.776740 1.105089 4.866690 3.302638 5.288496 4.482167 2.191649 6.639302 5.296725 7.733340 6.616926 7.732997 2.446924 5.835954 0.000000 6.109816 4.503350 2.098923 3.349670 5.453044 4.102961 5.617587 1.104297 4.855274 2.591607 6.705663 3.968276 2.188624 7.959174 6.924137 9.166900 8.284558 9.319567 4.022222 6.591182 1.777915 0.000000 4.597155 3.841615 2.100457 3.363789 5.632074 4.650786 5.215810 2.648516 3.483647 1.093582 7.082343 2.169398 3.489757 8.076604 7.722627 9.432810 9.132631 9.913151 5.079529 5.944207 3.560535 2.296887 0.000000 2.725973 3.406900 3.412281 3.908211 5.666420 5.281444 4.679603 4.656849 2.180959 2.154352 7.109563 1.090472 5.438472 7.728083 8.118976 9.135655 9.470586 9.932579 6.105850 4.968324 5.412827 4.646935 2.510953 0.000000 6.279258 4.713372 2.810002 3.689826 5.509910 4.293574 5.693149 2.194671 5.112089 3.288057 6.675105 4.409576 1.103963 7.774387 7.000903 8.954020 8.289841 9.191263 4.208805 6.629821 3.111017 2.537365 3.195614 5.083892 0.000000 6.234165 4.220113 2.797630 3.032052 4.274043 3.051990 4.830005 2.197030 5.093133 3.858093 5.218730 4.854976 1.103195 6.382200 5.373734 7.447734 6.601989 7.551389 2.722038 5.843424 2.561091 3.110250 4.190710 5.772405 1.787603 0.000000 7.443052 5.513295 3.466136 4.205149 5.750461 4.367671 6.304853 2.182168 6.214738 4.354262 6.702958 5.623755 1.104849 7.969776 6.660162 9.000839 7.862998 8.961950 3.853917 7.349968 2.517776 2.531056 4.262766 6.412275 1.789841 1.789107 0.000000 4.977237 4.119252 6.179810 4.799341 2.743851 4.170820 2.747534 7.133210 5.076791 6.833039 2.183337 6.408770 7.420440 1.095794 3.436165 2.168737 3.914504 3.438600 4.866245 2.374062 6.973087 8.108450 7.913839 7.248251 7.845944 6.628253 8.277882 0.000000 6.941531 4.779492 5.172083 4.130577 2.742931 2.755713 4.126313 5.218633 6.217696 6.445309 2.183556 6.892328 5.512417 3.436947 1.095905 3.913622 2.168890 3.437432 2.295503 4.893615 4.482747 6.192589 7.260121 7.973468 6.437472 4.799075 5.882122 4.349197 0.000000 7.433680 6.498086 8.349926 6.956350 4.695121 6.015638 5.118180 9.088775 7.542321 9.164191 3.454439 8.850149 9.270184 2.171584 3.913801 1.095888 3.436497 2.180482 6.393501 4.815535 8.740212 10.113411 10.226176 9.718859 9.822909 8.368483 9.974519 2.489487 5.009502 0.000000 8.873328 6.937236 7.633658 6.512988 4.695544 5.135774 5.975227 7.675682 8.355527 8.879211 3.455576 9.208053 7.815797 3.914898 2.173614 3.436773 1.096017 2.179407 4.736512 6.446035 6.918831 8.652849 9.728987 10.273206 8.726348 6.994536 8.085455 5.010514 2.490096 4.346104 0.000000 9.088562 7.622521 8.950541 7.640450 5.430970 6.395717 6.364769 9.325490 8.903232 10.023307 3.954821 10.029915 9.447089 3.444195 3.444246 2.184281 2.183302 1.095549 6.360787 6.432707 8.736778 10.355664 11.001743 11.019139 10.203446 8.530632 9.910162 4.342642 4.341797 2.516861 2.515795 0.000000 C15H14N2O 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 0 224.17329999999987 AuxInfo=1/0/N:13,8,18,16,17,14,15,12,10,6,7,11,5,4,9,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32O1NNC3C3C3C3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;;s4s5;s2s5;s3;s1s2;s3;s5;s9s10;s8;s11;s11;s14;s15;s16s17;s6;s7;s8;s8;s10;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7759135 0.2390796 0.1877708 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= 9316 NPrTT= 48006 LenC2= 8287 LenP2D= 27260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.06D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -763.370082466564 -763.145557945460 0.224524521104 -763.604447221122 -0.458889275661 -763.687892665909 -0.083445444787 -763.711387326313 -0.023494660405 -763.723782627426 -0.012395301113 -763.724660400068 -0.000877772641 -763.724737475498 -0.000077075430 -763.724759927534 -0.000022452035 -763.724796251729 -0.000036324196 -763.724795601863 0.000000649866 -763.724796621483 -0.000001019620 -763.724796680456 -0.000000058973 -763.724796781718 -0.000000101262 -763.724796784581 -0.000000002863 -763.724796784748 -0.000000000167 -763.724796784788 -0.000000000040 -763.724796784761 0.000000000027 -763.724796785 18 7.599406628854e+02 -4.173028874260e+03 1.450881819006e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953938. IVT= 151662 IEndB= 151662 NGot= 2818572288 MDV= 2582182911 LenX= 2582182911 LenY= 2582139206 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= 21736 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= 2818571756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811831. 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= 21736 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= 9.23D-15 1.01D-09 XBig12= 7.26D+02 1.34D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.23D-15 1.01D-09 XBig12= 2.45D+02 2.08D+00. 96 vectors produced by pass 2 Test12= 9.23D-15 1.01D-09 XBig12= 1.21D+00 1.00D-01. 96 vectors produced by pass 3 Test12= 9.23D-15 1.01D-09 XBig12= 4.81D-04 1.74D-03. 72 vectors produced by pass 4 Test12= 9.23D-15 1.01D-09 XBig12= 7.68D-08 3.32D-05. 12 vectors produced by pass 5 Test12= 9.23D-15 1.01D-09 XBig12= 7.34D-12 2.22D-07. 2 vectors produced by pass 6 Test12= 9.23D-15 1.01D-09 XBig12= 1.28D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 470 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.203 14.348 199.246 4.612 -14.381 85.411 523.078 43.073 471.360 11.531 -52.829 136.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1500.700S Fri Sep 1 17:46:39 2017 -18.73558 -14.08060 -14.06390 -10.00633 -9.98409 -9.97059 -9.96997 -9.92399 -9.91757 -9.91396 -9.91353 -9.91295 -9.90432 -9.90355 -9.90339 -9.90259 -9.90254 -9.90123 -0.96230 -0.92986 -0.88644 -0.77803 -0.75848 -0.72493 -0.70874 -0.67577 -0.67101 -0.66928 -0.61238 -0.59161 -0.57633 -0.55046 -0.53917 -0.52381 -0.49834 -0.47632 -0.45467 -0.44743 -0.43318 -0.42494 -0.41419 -0.40860 -0.40299 -0.39600 -0.38829 -0.37530 -0.36814 -0.36317 -0.35842 -0.34876 -0.34176 -0.33924 -0.33424 -0.32566 -0.31659 -0.30511 -0.29475 -0.25461 -0.23123 -0.22345 -0.20873 -0.19914 -0.17502 -0.07409 -0.04682 -0.03507 -0.01919 0.04128 0.05909 0.06157 0.06868 0.08147 0.08667 0.09316 0.09404 0.11698 0.11982 0.12545 0.12842 0.13247 0.13470 0.14135 0.14947 0.15539 0.16765 0.17395 0.18156 0.18641 0.19542 0.19660 0.20976 0.21524 0.21783 0.22121 0.22643 0.23627 0.24574 0.25014 0.25717 0.27153 0.28059 0.28689 0.29174 0.29623 0.29840 0.30805 0.31204 0.32084 0.32701 0.33512 0.33888 0.34190 0.34739 0.35802 0.36692 0.37093 0.37703 0.38232 0.38905 0.39589 0.40247 0.40863 0.41294 0.41963 0.42168 0.43163 0.43713 0.44070 0.44763 0.45786 0.46871 0.47146 0.48582 0.49505 0.51148 0.52120 0.53262 0.54649 0.56242 0.59282 0.60378 0.60825 0.61999 0.64533 0.64976 0.66301 0.67578 0.68174 0.69818 0.70561 0.73878 0.76662 0.78872 0.80142 0.81351 0.82267 0.86202 0.87163 0.89925 0.91139 0.92076 0.93578 0.94877 0.95827 0.96802 0.99376 0.99643 1.01827 1.03184 1.03903 1.05091 1.05732 1.07769 1.10058 1.12860 1.13885 1.14285 1.17522 1.19561 1.21977 1.26090 1.27209 1.30385 1.35177 1.36848 1.40586 1.44491 1.49546 1.52856 1.70663 22.28610 22.37405 22.46989 22.50081 22.50820 22.52220 22.56249 22.59866 22.60725 22.65281 22.68308 22.68851 22.71242 22.76214 22.79558 31.46793 31.52180 41.56911 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N 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 -0.258284 -0.268992 -0.144298 0.400392 0.328289 -0.546716 -0.357727 -0.352509 0.202744 -0.151993 0.323737 -0.348831 -0.661849 -0.360683 -0.377842 -0.240255 -0.244965 -0.246309 0.247310 0.288781 0.234427 0.220795 0.234916 0.248977 0.230353 0.250546 0.224916 0.228511 0.221053 0.225139 0.222415 0.227951 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 O N N C C C C C C C C C C C C C C C -0.258284 -0.268992 -0.144298 0.400392 0.328289 -0.299406 -0.068946 0.102713 0.202744 0.082923 0.323737 -0.099854 0.043966 -0.132172 -0.156789 -0.015116 -0.022550 -0.018358 0.00000 -8.56099443e-01 2.46789550e+00 -9.99269802e-02 2.96203401e+02 1.43480098e+01 1.99246051e+02 4.61224886e+00 -1.43814546e+01 8.54114073e+01 -9.1933 -3.8771 -0.0007 -0.0005 0.0002 2.1618 23.1460 54.2168 69.9266 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 23.1250 54.1909 69.9224 77.4152 95.7497 156.4849 170.0563 194.1394 233.8159 244.4673 254.9020 329.9400 358.9155 378.2439 401.4299 438.6233 467.7139 501.3562 531.0210 550.8894 592.4206 616.4823 620.7809 624.7114 653.4144 695.0574 697.7927 712.4283 760.5642 762.4952 767.1028 790.5754 796.2055 806.8464 845.7879 912.7986 915.7841 916.7576 943.8565 972.8652 988.7291 992.3436 1013.8041 1024.6733 1037.5859 1059.0179 1080.5136 1085.4971 1139.9184 1153.7927 1172.7032 1193.5183 1199.1223 1216.5596 1243.7385 1257.4935 1308.6709 1334.4352 1342.5345 1345.1853 1366.3370 1377.1338 1390.0164 1396.3218 1415.6308 1444.5708 1465.8998 1473.0143 1478.9394 1490.5891 1543.6037 1572.4935 1583.6491 1599.7544 1618.2111 1637.4356 2994.3801 3012.3102 3067.0389 3093.0987 3104.4209 3121.5346 3127.4544 3140.5274 3148.7036 3164.7430 3165.5548 3210.6964 3221.0295 3252.3227 3.6839 3.3353 4.5821 4.2684 3.6690 4.5225 5.2165 1.2122 4.0723 7.2213 2.6705 5.0244 3.5587 4.1505 2.7969 4.7707 5.1305 3.4450 4.7281 5.5662 3.5136 5.8586 3.7774 6.3885 2.0587 2.2594 2.1183 4.8718 3.5275 1.5379 1.6662 1.7482 1.2835 2.0061 1.2580 1.2902 3.6692 1.7705 2.5255 1.4038 5.8764 1.3173 2.4629 2.5318 1.9349 3.2262 1.6342 1.9955 1.8947 1.8310 1.0697 1.2022 1.2846 2.2095 2.4185 1.5057 1.7464 3.3709 1.4008 1.7124 2.4904 5.6426 1.7410 2.4885 3.3596 2.5558 1.0495 2.0013 1.1746 1.0959 4.8325 5.7174 6.1839 7.9260 6.0628 8.7720 1.0357 1.0608 1.1032 1.0997 1.1020 1.0844 1.0869 1.0920 1.0964 1.1016 1.0909 1.0957 1.0970 1.0978 0.0012 0.0058 0.0132 0.0151 0.0198 0.0652 0.0889 0.0269 0.1312 0.2543 0.1022 0.3223 0.2701 0.3499 0.2656 0.5408 0.6613 0.5102 0.7855 0.9953 0.7265 1.3118 0.8577 1.4690 0.5179 0.6431 0.6077 1.4569 1.2022 0.5268 0.5777 0.6438 0.4794 0.7694 0.5302 0.6333 1.8131 0.8767 1.3256 0.7828 3.3847 0.7643 1.4914 1.5662 1.2273 2.1318 1.1242 1.3854 1.4505 1.4361 0.8667 1.0090 1.0883 1.9267 2.2043 1.4028 1.7622 3.5367 1.4875 1.8257 2.7393 6.3049 1.9819 2.8587 3.9668 3.1423 1.3287 2.5584 1.5137 1.4346 6.7841 8.3297 9.1376 11.9512 9.3540 13.8572 5.4715 5.6710 6.1141 6.1990 6.2573 6.2254 6.2638 6.3455 6.4044 6.5005 6.4405 6.6546 6.7058 6.8414 0.5786 0.7719 0.2542 1.3647 1.7478 2.1780 1.4725 0.1479 0.2165 2.1896 1.2043 0.4758 2.8636 1.9550 0.0227 2.0359 6.8469 11.6457 4.0720 8.1061 7.0690 0.3182 1.6297 0.7479 0.8461 18.7943 14.3820 8.3521 5.1179 100.3504 43.2939 72.7796 9.0779 9.0767 0.0977 0.0626 1.2080 3.3663 5.7290 0.1571 0.0968 0.1263 8.4411 4.2287 14.5702 16.7822 9.8260 16.4424 22.2701 73.6857 2.3166 4.9286 7.2955 83.3364 43.5299 13.2349 3.9358 13.6167 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