Gaussian 09 GINC-KIMIK2035 CBGUSER 000264402 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.22349999999983 0 1 AuxInfo=1/0/N:16,23,21,22,18,17,15,14,13,19,20,11,10,9,7,12,5,4,3,8,6,2,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:39O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s5;s2s4;s3;s4;s5;s8;s7;s9;s10s14;s7;s11;s13s17;s12;s12;s19;s20;s21s22;s9;s10;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27677.inp" -scrdir="/scratch/" chk=000264402.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264402 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 16 16 12 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 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 5 5 5 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 19 19 20 20 21 21 22 22 23 6 8 4 6 9 8 10 6 7 11 13 16 12 14 24 15 25 17 26 19 20 18 27 15 28 29 30 31 32 18 33 34 21 35 22 36 23 37 23 38 39 1.2097 1.2134 1.4009 1.5086 1.4021 1.5056 1.4021 1.4922 1.409 1.404 1.4082 1.4879 1.4922 1.3969 1.0921 1.3971 1.0907 1.393 1.0906 1.4023 1.4044 1.3929 1.0887 1.399 1.0898 1.0897 1.0953 1.1046 1.1082 1.4021 1.0871 1.09 1.3972 1.0913 1.3966 1.0934 1.3993 1.0886 1.399 1.0889 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 4 4 6 3 3 8 6 6 7 1 1 3 5 5 13 2 2 4 3 3 14 4 4 15 5 5 17 8 8 19 7 7 18 9 9 15 10 10 14 7 7 7 30 30 31 11 11 18 13 13 17 12 12 21 12 12 22 19 19 23 20 20 23 21 21 22 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 9 9 8 10 10 7 11 11 3 5 5 13 16 16 4 12 12 14 24 24 15 25 25 17 26 26 19 20 20 18 27 27 15 28 28 14 29 29 30 31 32 31 32 32 18 33 33 17 34 34 21 35 35 22 36 36 23 37 37 23 38 38 22 39 39 122.2246 119.8042 117.9637 121.7231 119.8996 118.3298 120.9088 118.8313 120.2337 120.87 123.4638 115.6278 118.8248 120.8462 120.312 121.0423 121.9827 116.9483 120.171 119.5622 120.26 120.0874 119.9136 119.9982 120.3813 119.6604 119.9566 121.6961 118.4127 119.88 120.5606 119.4972 119.942 119.9865 119.9408 120.0706 120.0488 119.9156 120.0347 113.5617 111.6078 110.7475 107.3308 107.1543 106.0433 119.6125 120.3325 120.055 120.3843 119.8998 119.7159 119.9074 120.1526 119.9377 120.0481 119.3292 120.6221 120.0784 119.9312 119.9903 119.9217 119.9726 120.105 120.159 119.9174 119.9233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 4 4 9 9 4 4 6 6 3 3 10 10 3 3 8 8 7 7 11 11 6 6 11 11 6 6 7 7 5 5 16 16 5 5 5 13 13 13 2 2 4 4 3 3 24 24 4 4 25 25 5 5 26 26 8 8 20 20 8 8 19 19 7 7 27 27 9 9 28 28 11 11 33 33 12 12 35 35 12 12 36 36 19 19 37 37 20 20 38 38 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 4 4 4 4 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 15 15 15 15 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 8 10 8 10 1 5 1 5 14 24 14 24 2 12 2 12 15 25 15 25 1 3 1 3 13 16 13 16 17 26 17 26 18 27 18 27 30 31 32 30 31 32 19 20 19 20 15 28 15 28 14 29 14 29 18 33 18 33 21 35 21 35 22 36 22 36 17 34 17 34 10 29 10 29 13 34 13 34 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 39 1.9599 179.4128 -177.0228 0.4301 -127.3961 54.7817 51.6045 -126.2178 -0.6145 178.4462 -179.6402 -0.5795 62.0532 -119.7891 -115.4383 62.7193 -0.0517 -179.7212 177.487 -2.1825 51.7117 -130.529 -126.4287 51.3306 -178.5146 2.98 -0.4002 -178.9055 178.0839 -1.4443 -0.0694 -179.5976 0.5922 -179.5406 179.1058 -1.027 -171.0728 -49.5877 68.3109 10.444 131.9291 -110.1722 -158.8512 19.9276 23.0098 -158.2114 0.4186 179.8897 -178.6355 0.8355 -0.1455 -179.8209 179.5237 -0.1516 0.3533 -179.5599 179.8802 -0.0331 179.3542 -0.0837 0.5931 -178.8449 -179.6974 0.0128 -0.8958 178.8143 -0.3155 179.7059 179.8179 -0.1606 -0.0378 179.6372 -179.5081 0.1668 -0.1623 179.8163 179.7512 -0.2702 0.0252 -179.8316 179.4643 -0.3924 0.5778 -179.7226 -179.1286 0.5711 -0.3448 179.8396 179.5118 -0.3038 0.0423 179.8579 -179.6569 0.1587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 13250 LenP2D= 42995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.09D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00335 0.00901 0.01189 0.01390 0.01579 0.01643 0.01720 0.01860 0.01920 0.02027 0.02039 0.02055 0.02066 0.02081 0.02088 0.02090 0.02099 0.02101 0.02102 0.02107 0.02109 0.02111 0.02113 0.02119 0.02119 0.02121 0.02145 0.02167 0.02231 0.02636 0.03304 0.04208 0.05013 0.07192 0.07426 0.15346 0.15579 0.15866 0.15988 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16023 0.16045 0.16053 0.16096 0.21971 0.21988 0.21998 0.22008 0.22429 0.22646 0.23257 0.23329 0.23675 0.24061 0.24510 0.24678 0.24964 0.25243 0.25689 0.29180 0.30181 0.30918 0.32625 0.32853 0.33306 0.33521 0.33802 0.34212 0.34435 0.34564 0.34657 0.34743 0.34811 0.34822 0.34836 0.34842 0.34893 0.34947 0.34950 0.34977 0.35166 0.35873 0.36923 0.41315 0.41560 0.41690 0.42154 0.43286 0.43522 0.44963 0.45237 0.45470 0.45608 0.45696 0.45845 0.45972 0.46108 0.46370 0.46580 0.48809 0.54433 0.78498 0.96535 RFO step: Lambda=-1.10598991D-07. 1 2 3 0.00197806 0.00000190 0.00000000 0.00000062 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.39504 2.40430 2.70063 2.86917 2.67303 2.84423 2.68459 2.83630 2.70656 2.68535 2.67684 2.86371 2.83484 2.66868 2.06904 2.66718 2.06894 2.66488 2.07130 2.68616 2.68581 2.67168 2.07204 2.67117 2.06985 2.06984 2.08568 2.08486 2.08789 2.66920 2.06998 2.07118 2.66729 2.06931 2.66132 2.06925 2.67284 2.07013 2.67707 2.06988 2.07078 2.15048 2.08478 2.04780 2.09376 2.08031 2.09849 2.11956 2.06625 2.09613 2.07032 2.13531 2.07367 2.05587 2.13297 2.09365 2.08200 2.09816 2.10270 2.10994 2.06684 2.10639 2.10881 2.08393 2.08949 2.11303 2.08131 2.08851 2.13631 2.06365 2.08164 2.12778 2.07041 2.08499 2.09106 2.09388 2.09822 2.09134 2.09267 2.09899 1.93182 1.94207 1.92825 1.90266 1.89904 1.85805 2.08027 2.09968 2.10323 2.09303 2.09212 2.09802 2.09842 2.09253 2.09174 2.10176 2.06477 2.11663 2.09632 2.09249 2.09436 2.09469 2.09422 2.09427 2.09333 2.09461 2.09522 0.14901 3.13486 -2.97461 0.01125 -2.30549 0.92846 0.81848 -2.23075 -0.01801 3.11754 3.14051 -0.00713 0.55193 -2.61715 -2.43228 0.68182 0.00192 -3.09268 2.98734 -0.10726 0.63117 -2.60640 -2.45710 0.58852 -3.08436 0.09754 0.00301 -3.09828 3.06901 -0.04472 -0.01999 -3.13373 0.01463 -3.12273 3.11687 -0.02050 2.96899 -1.19572 0.86432 -0.13145 1.98703 -2.23612 -2.69572 0.38483 0.47362 -2.72902 0.01142 -3.13786 -3.12399 0.00991 -0.00857 -3.12939 3.08588 -0.03495 0.01919 -3.12305 3.13282 -0.00943 3.08809 -0.01973 0.00815 -3.09967 -3.10249 0.03236 -0.01998 3.11488 -0.01556 3.13327 3.12177 -0.01259 0.00195 3.12270 -3.13193 -0.01118 -0.00160 3.13274 3.14064 -0.00820 0.00868 -3.12695 3.11652 -0.01911 0.01493 -3.13046 -3.11973 0.01807 -0.01387 3.13523 3.12175 -0.01234 0.00208 3.13617 -3.13572 -0.00163 0.00007 -0.00008 0.00001 -0.00008 0.00001 0.00004 -0.00005 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00007 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00006 -0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00004 0.00002 -0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 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 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00002 0.00008 -0.00015 0.00004 0.00004 -0.00001 -0.00017 0.00003 0.00004 0.00003 0.00002 -0.00011 -0.00004 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00002 0.00007 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00006 -0.00003 -0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00013 -0.00012 0.00009 -0.00018 0.00011 0.00006 0.00004 -0.00010 -0.00011 0.00016 -0.00003 0.00000 -0.00013 0.00012 -0.00003 0.00003 0.00000 0.00009 -0.00004 -0.00005 -0.00001 0.00008 -0.00005 0.00000 0.00001 -0.00001 0.00000 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0.00018 -0.00152 -0.00175 -0.00122 -0.00145 -0.00010 0.00000 -0.00039 -0.00029 0.00068 0.00039 0.00072 0.00043 -0.00020 -0.00020 -0.00023 -0.00023 0.00060 0.00085 0.00054 0.00079 -0.00002 0.00011 0.00003 0.00016 -0.00016 0.00009 -0.00022 0.00003 0.00011 0.00007 -0.00002 -0.00006 -0.00053 -0.00057 -0.00051 -0.00040 -0.00044 -0.00037 -0.00077 -0.00081 -0.00048 -0.00052 0.00003 -0.00001 -0.00007 -0.00011 0.00013 -0.00001 0.00013 0.00000 0.00027 0.00012 0.00001 -0.00013 -0.00001 0.00003 0.00004 0.00008 -0.00010 0.00003 -0.00014 -0.00002 -0.00006 -0.00003 -0.00003 0.00001 -0.00004 0.00009 0.00000 0.00013 -0.00012 -0.00016 0.00002 -0.00002 0.00008 0.00000 0.00004 -0.00004 0.00013 0.00005 0.00000 -0.00008 -0.00009 -0.00006 -0.00001 0.00001 -0.00002 -0.00004 0.00007 0.00005 0.00018 -0.00011 0.00008 -0.00032 0.00007 0.00023 -0.00008 -0.00009 0.00002 0.00002 0.00003 -0.00005 -0.00022 -0.00006 0.00000 0.00001 0.00000 -0.00006 0.00004 -0.00005 0.00007 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00007 0.00002 -0.00002 -0.00001 0.00004 0.00000 0.00000 0.00007 -0.00003 -0.00002 0.00005 0.00001 -0.00008 0.00002 0.00012 -0.00014 0.00021 -0.00023 0.00006 0.00008 0.00003 -0.00012 0.00003 0.00016 -0.00018 0.00001 -0.00020 0.00019 -0.00002 0.00002 0.00000 0.00010 -0.00007 -0.00003 -0.00007 0.00009 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00008 -0.00007 0.00004 0.00002 -0.00006 0.00006 0.00009 0.00000 -0.00002 -0.00012 -0.00001 0.00001 -0.00004 0.00003 -0.00005 0.00004 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00006 0.00007 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00115 0.00104 0.00058 0.00046 -0.00181 -0.00227 -0.00125 -0.00171 -0.00016 0.00001 -0.00071 -0.00053 0.00055 0.00092 0.00066 0.00103 -0.00044 -0.00045 -0.00054 -0.00056 0.00081 0.00131 0.00087 0.00138 0.00021 0.00030 0.00015 0.00025 -0.00020 0.00006 -0.00014 0.00011 -0.00008 -0.00014 -0.00017 -0.00023 -0.00090 -0.00083 -0.00079 -0.00081 -0.00074 -0.00070 -0.00088 -0.00063 -0.00126 -0.00101 -0.00017 -0.00020 -0.00035 -0.00038 0.00010 -0.00004 0.00012 -0.00002 0.00005 -0.00012 -0.00021 -0.00037 0.00034 0.00043 0.00008 0.00017 -0.00027 -0.00014 -0.00003 0.00010 -0.00001 -0.00003 0.00005 0.00003 0.00020 0.00034 0.00023 0.00037 0.00002 0.00005 0.00019 0.00022 -0.00006 -0.00016 -0.00015 -0.00026 -0.00004 -0.00013 -0.00018 -0.00027 -0.00002 -0.00004 0.00009 0.00007 0.00007 0.00009 0.00016 0.00018 2.39521 2.40419 2.70071 2.86884 2.67310 2.84446 2.68451 2.83620 2.70658 2.68538 2.67687 2.86366 2.83461 2.66862 2.06904 2.66719 2.06894 2.66482 2.07134 2.68610 2.68588 2.67165 2.07202 2.67116 2.06985 2.06985 2.08567 2.08487 2.08793 2.66922 2.06997 2.07118 2.66730 2.06933 2.66125 2.06927 2.67282 2.07012 2.67711 2.06988 2.07078 2.15054 2.08475 2.04777 2.09382 2.08032 2.09840 2.11959 2.06637 2.09599 2.07053 2.13508 2.07373 2.05595 2.13300 2.09353 2.08203 2.09832 2.10252 2.10995 2.06664 2.10658 2.10880 2.08395 2.08949 2.11312 2.08124 2.08848 2.13625 2.06374 2.08162 2.12777 2.07040 2.08500 2.09105 2.09396 2.09815 2.09137 2.09270 2.09893 1.93187 1.94216 1.92826 1.90263 1.89891 1.85804 2.08029 2.09964 2.10326 2.09298 2.09215 2.09803 2.09845 2.09255 2.09169 2.10176 2.06471 2.11670 2.09631 2.09248 2.09439 2.09469 2.09424 2.09425 2.09334 2.09463 2.09519 0.15017 3.13590 -2.97402 0.01171 -2.30731 0.92619 0.81723 -2.23246 -0.01817 3.11755 3.13980 -0.00766 0.55248 -2.61623 -2.43162 0.68285 0.00148 -3.09313 2.98679 -0.10782 0.63198 -2.60508 -2.45622 0.58990 -3.08415 0.09784 0.00316 -3.09804 3.06882 -0.04467 -0.02013 -3.13361 0.01455 -3.12288 3.11670 -0.02073 2.96809 -1.19655 0.86354 -0.13227 1.98628 -2.23681 -2.69661 0.38420 0.47236 -2.73002 0.01125 -3.13806 -3.12434 0.00954 -0.00847 -3.12943 3.08600 -0.03496 0.01924 -3.12317 3.13261 -0.00980 3.08843 -0.01930 0.00823 -3.09950 -3.10277 0.03222 -0.02001 3.11498 -0.01556 3.13323 3.12183 -0.01256 0.00216 3.12304 -3.13170 -0.01081 -0.00158 3.13279 3.14084 -0.00798 0.00863 -3.12711 3.11637 -0.01937 0.01488 -3.13060 -3.11990 0.01780 -0.01389 3.13519 3.12184 -0.01227 0.00215 3.13626 -3.13555 -0.00145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000017 0.009196 0.001978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.036816e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 5 5 5 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 19 19 20 20 21 21 22 22 23 6 8 4 6 9 8 10 6 7 11 13 16 12 14 24 15 25 17 26 19 20 18 27 15 28 29 30 31 32 18 33 34 21 35 22 36 23 37 23 38 39 1.2674 1.2723 1.4291 1.5183 1.4145 1.5051 1.4206 1.5009 1.4323 1.421 1.4165 1.5154 1.5001 1.4122 1.0949 1.4114 1.0948 1.4102 1.0961 1.4215 1.4213 1.4138 1.0965 1.4135 1.0953 1.0953 1.1037 1.1033 1.1049 1.4125 1.0954 1.096 1.4115 1.095 1.4083 1.095 1.4144 1.0955 1.4166 1.0953 1.0958 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 4 4 6 3 3 8 6 6 7 1 1 3 5 5 13 2 2 4 3 3 14 4 4 15 5 5 17 8 8 19 7 7 18 9 9 15 10 10 14 7 7 7 30 30 31 11 11 18 13 13 17 12 12 21 12 12 22 19 19 23 20 20 23 21 21 22 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 9 9 8 10 10 7 11 11 3 5 5 13 16 16 4 12 12 14 24 24 15 25 25 17 26 26 19 20 20 18 27 27 15 28 28 14 29 29 30 31 32 31 32 32 18 33 33 17 34 34 21 35 35 22 36 36 23 37 37 23 38 38 22 39 39 123.2132 119.4491 117.3301 119.9639 119.1928 120.2343 121.4421 118.3875 120.0997 118.6205 122.3444 118.8125 117.7924 122.2099 119.9575 119.2897 120.2156 120.4759 120.8907 118.4212 120.6872 120.826 119.4005 119.719 121.0676 119.2503 119.6629 122.4018 118.2383 119.2689 121.9127 118.626 119.4609 119.809 119.9703 120.2192 119.8248 119.9014 120.2631 110.6849 111.2723 110.4807 109.0142 108.8069 106.4583 119.1908 120.3029 120.5063 119.9219 119.8694 120.2074 120.2308 119.8933 119.8477 120.422 118.3027 121.2742 120.1105 119.8907 119.9979 120.017 119.9898 119.9928 119.939 120.0123 120.0473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 6 6 9 9 4 4 9 9 4 4 6 6 3 3 10 10 3 3 8 8 7 7 11 11 6 6 11 11 6 6 7 7 5 5 16 16 5 5 5 13 13 13 2 2 4 4 3 3 24 24 4 4 25 25 5 5 26 26 8 8 20 20 8 8 19 19 7 7 27 27 9 9 28 28 11 11 33 33 12 12 35 35 12 12 36 36 19 19 37 37 20 20 38 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 4 4 4 4 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 15 15 15 15 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 8 10 8 10 1 5 1 5 14 24 14 24 2 12 2 12 15 25 15 25 1 3 1 3 13 16 13 16 17 26 17 26 18 27 18 27 30 31 32 30 31 32 19 20 19 20 15 28 15 28 14 29 14 29 18 33 18 33 21 35 21 35 22 36 22 36 17 34 17 34 10 29 10 29 13 34 13 34 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 8.5379 179.6145 -170.4323 0.6443 -132.095 53.1968 46.8956 -127.8127 -1.0319 178.6217 179.938 -0.4084 31.6232 -149.9518 -139.3596 39.0654 0.1098 -177.1975 171.1617 -6.1455 36.1633 -149.3356 -140.7812 33.72 -176.7205 5.5886 0.1723 -177.5186 175.8416 -2.5625 -1.1453 -179.5494 0.8382 -178.9195 178.5832 -1.1744 170.1105 -68.5096 49.5222 -7.5317 113.8482 -128.1201 -154.4534 22.0492 27.1362 -156.3612 0.6545 -179.7862 -178.9912 0.5681 -0.491 -179.301 176.8077 -2.0022 1.0995 -178.9378 179.4971 -0.5402 176.9348 -1.1303 0.4669 -177.5982 -177.7598 1.8543 -1.1447 178.4694 -0.8914 179.5229 178.8644 -0.7214 0.112 178.9176 -179.4462 -0.6406 -0.0918 179.4926 179.9456 -0.47 0.4974 -179.1609 178.5633 -1.0949 0.8552 -179.3622 -178.7473 1.0353 -0.7946 179.6353 178.8632 -0.7068 0.1193 179.6892 -179.6633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 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5.527177 8.156578 7.875622 6.169374 8.930532 9.250058 8.121818 5.640659 7.070933 2.502451 5.016937 0.000000 8.425828 4.908951 7.208369 5.988492 7.088335 7.492780 7.179941 4.680535 8.438245 6.288052 7.103461 3.447546 7.276186 8.646836 7.673205 7.564918 7.233036 7.316142 3.924906 2.173752 3.443402 1.095334 2.181284 9.361210 5.615357 7.340753 7.610579 9.700390 8.111622 7.706040 8.575753 6.960476 7.553765 7.688563 5.019611 2.524353 4.348711 0.000000 9.322005 6.134293 7.657420 6.369096 7.672306 8.187232 8.055531 5.431031 8.715474 6.350473 7.215652 3.932547 7.981540 8.694713 7.596997 8.836966 7.174706 7.570082 3.441003 3.439210 2.179872 2.182263 1.095811 9.697508 5.567485 7.207124 8.499130 9.667944 7.852726 9.107083 9.810019 8.402884 7.127370 7.815641 4.343511 4.356165 2.510240 2.512882 0.000000 0.3130381 0.2441676 0.1725731 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= 253 254 255 255 255 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 13019 LenP2D= 41614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.66D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 257 257 257 257 257 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -958.624871524999 -958.747102162070 -0.122230637071 -958.841874367941 -0.094772205871 -958.131857875600 0.710016492342 -958.937318552546 -0.805460676946 -958.992934675366 -0.055616122820 -958.995775166715 -0.002840491350 -958.995833874024 -0.000058707309 -958.995870854328 -0.000036980304 -958.995875287493 -0.000004433165 -958.995717818625 0.000157468868 -958.995718249739 -0.000000431114 -958.995718364060 -0.000000114321 -958.995718689921 -0.000000325861 -958.995718715083 -0.000000025162 -958.995718718293 -0.000000003210 -958.995718718450 -0.000000000156 -958.995718718501 -0.000000000051 -958.995718718511 -0.000000000010 -958.995718719 19 9.553675058765e+02 -5.905868105262e+03 2.154789358100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.14295371e-01 1.17323204e+00 -1.81530884e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 6 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 1 1 1 1 0.023457045 -0.055758266 0.051055054 -0.012450532 -0.008631843 0.077457173 0.000350782 -0.011170208 0.003329454 -0.008094041 0.006494708 -0.001764734 0.000488084 0.001065834 0.000957497 -0.015928544 0.050112934 -0.046469641 -0.008454288 -0.002911748 0.005657668 0.010976991 0.006842888 -0.068547179 0.004289322 -0.008377669 0.001379332 -0.000476465 0.007777662 -0.001496878 0.008103228 0.001568811 -0.005132086 0.005197300 -0.001945520 0.006519126 0.000625625 0.000163382 0.006094423 0.009155193 -0.005252678 -0.004385635 0.008040623 0.007403490 -0.003654259 0.007871160 -0.001018984 0.018898302 -0.004563711 -0.001171391 -0.008681443 -0.009912268 0.000698512 -0.009206538 0.005908776 -0.004134212 -0.007529656 -0.003201087 0.003628633 0.009771473 0.000094185 -0.002228685 -0.009198463 -0.004895209 0.005432313 0.007526052 -0.006593292 0.005870306 -0.007765125 -0.000714295 -0.002290461 0.000367283 -0.000899696 0.003126531 0.000124715 0.003391115 -0.000141474 -0.002412521 -0.003070654 0.000402605 0.003646138 0.003071577 -0.001361287 -0.002031541 0.002763694 0.002453606 -0.001386259 -0.006563990 0.000012305 -0.000616553 -0.000720314 0.000675084 -0.000493739 0.000054961 -0.000434102 -0.000294941 -0.000718467 -0.000215189 -0.005669911 -0.003867893 0.000349735 -0.001637965 0.001508272 -0.001206571 -0.000508252 0.001151301 -0.000758613 0.001315613 -0.000320611 -0.000687089 -0.004569380 -0.002547320 0.003232121 0.001758012 -0.002506555 0.002384528 -0.002404616 0.077457173 0.014554779 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.015771374812 -959.015781322483 -0.000009947671 -959.015778139260 0.000003183223 -959.015781637967 -0.000003498707 -959.015781740404 -0.000000102437 -959.015781744738 -0.000000004334 -959.015781745584 -0.000000000847 -959.015781745620 -0.000000000035 -959.015781745643 -0.000000000023 -959.015781746 9 9.541009524782e+02 -5.784456401830e+03 2.095005546654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761010 -18.749372 -9.997274 -9.987625 -9.936355 -9.932525 -9.930392 -9.928013 -9.926896 -9.926508 -9.926490 -9.926234 -9.923626 -9.922822 -9.922049 -9.920660 -9.918181 -9.913569 -9.910352 -9.909655 -9.906598 -9.902247 -9.871656 -0.955174 -0.943787 -0.800298 -0.792761 -0.780016 -0.717735 -0.710405 -0.696359 -0.693542 -0.689861 -0.681955 -0.617801 -0.606492 -0.582998 -0.569405 -0.559982 -0.554568 -0.532119 -0.517676 -0.496483 -0.481376 -0.461589 -0.444879 -0.430873 -0.425457 -0.417941 -0.416147 -0.409725 -0.402612 -0.396419 -0.389597 -0.384705 -0.377705 -0.371018 -0.363411 -0.357406 -0.353665 -0.344282 -0.337671 -0.331927 -0.330725 -0.326941 -0.319196 -0.317336 -0.312002 -0.306083 -0.304441 -0.296255 -0.247473 -0.245880 -0.243360 -0.242659 -0.227082 -0.214903 -0.210754 -0.196643 -0.111824 -0.089119 -0.062111 -0.054368 -0.050526 -0.033334 -0.008218 0.000859 0.074772 0.083234 0.092349 0.095642 0.099318 0.106771 0.113800 0.118814 0.122151 0.124649 0.127682 0.132649 0.135772 0.142434 0.146448 0.147347 0.153376 0.169911 0.175029 0.183083 0.185902 0.188892 0.189820 0.198251 0.206081 0.209358 0.216313 0.227176 0.231159 0.235919 0.242324 0.246042 0.255815 0.262720 0.263695 0.272210 0.276765 0.279846 0.282778 0.289067 0.292420 0.297375 0.308228 0.316796 0.321612 0.330222 0.331664 0.337182 0.343294 0.348415 0.351509 0.354176 0.357222 0.363600 0.366024 0.370731 0.374948 0.375828 0.380746 0.384264 0.388561 0.390552 0.396442 0.406347 0.409164 0.411974 0.415266 0.420646 0.424577 0.428501 0.434195 0.438134 0.442734 0.449127 0.460032 0.468846 0.478419 0.485533 0.490536 0.504735 0.507111 0.515520 0.521858 0.541400 0.546362 0.560002 0.566230 0.575961 0.583416 0.596673 0.607069 0.610123 0.611573 0.619581 0.627405 0.633905 0.645912 0.659152 0.667448 0.678968 0.690374 0.695163 0.720512 0.725389 0.740543 0.755181 0.782898 0.785463 0.833233 0.842515 0.869067 0.881428 0.894647 0.897128 0.915118 0.918152 0.930660 0.935579 0.942048 0.950152 0.956437 0.966614 0.978767 0.982733 1.007716 1.014993 1.034372 1.045210 1.086618 1.096750 1.107578 1.121583 1.125781 1.138482 1.141127 1.149047 1.173276 1.183525 1.203436 1.227983 1.238633 1.260374 1.281936 1.303866 1.336330 1.344521 1.352476 1.471194 1.483245 1.504649 1.696330 1.752653 22.254430 22.387240 22.412533 22.508542 22.539381 22.542902 22.555915 22.565566 22.577837 22.607736 22.619094 22.652265 22.662833 22.669004 22.674430 22.684465 22.701687 22.713761 22.762396 22.779935 22.793643 41.550225 41.575717 29.116515 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13255 0.85912 0.97549 0.88622 1.28718 1.04985 1.02340 0.40334 0.32321 0.26338 1.13254 0.85911 0.97426 0.88952 1.18639 1.13516 1.03783 0.37872 0.38787 0.23430 1.17437 0.81374 0.75375 0.46353 0.89878 0.90178 0.79309 -0.02154 -0.14748 0.12072 1.17435 0.81369 0.75051 0.49083 0.88079 0.90483 0.81699 -0.01713 -0.13628 0.14759 1.17435 0.81377 0.74879 0.48785 0.89103 0.79873 0.91701 -0.09340 0.24144 -0.19009 1.17460 0.81361 0.78631 0.42549 0.91315 0.76185 0.79201 0.11592 0.13676 0.11194 1.17445 0.81383 0.76030 0.41780 0.91061 0.73100 0.91477 -0.12554 0.16694 -0.09463 1.17458 0.81359 0.78543 0.42555 0.83222 0.81489 0.82940 0.10691 0.12652 0.07949 1.17440 0.81398 0.75436 0.57103 0.87904 0.93937 0.79063 0.05270 0.21349 0.19842 1.17439 0.81394 0.75366 0.56549 0.89406 0.93540 0.77994 0.03923 0.20849 0.20763 1.17439 0.81395 0.75297 0.56440 0.93015 0.75744 0.92148 0.12861 0.23338 0.10011 1.17436 0.81384 0.75241 0.45802 0.83164 0.86024 0.91454 0.10681 0.01081 -0.23412 1.17440 0.81402 0.75283 0.55228 0.92172 0.76750 0.92174 0.14446 0.25273 0.11349 1.17443 0.81411 0.75682 0.54110 0.91053 0.90218 0.78706 0.15625 0.00092 0.18928 1.17441 0.81412 0.75526 0.54309 0.90179 0.90801 0.79507 0.09786 0.03191 0.22005 1.17417 0.81428 0.72247 0.73917 0.94153 0.94250 0.85685 0.22435 0.24621 0.15530 1.17439 0.81414 0.75300 0.52933 0.90607 0.76926 0.93645 -0.02111 0.23981 0.14702 1.17444 0.81412 0.75751 0.53515 0.93088 0.74673 0.91890 0.11372 0.23603 0.00172 1.17440 0.81394 0.75494 0.56523 0.81905 0.86800 0.91863 0.19335 0.17557 0.07562 1.17441 0.81399 0.75505 0.56636 0.79288 0.84946 0.96037 0.15046 0.10123 0.20560 1.17441 0.81412 0.75438 0.53044 0.81296 0.85296 0.94142 0.13515 0.07101 0.15616 1.17441 0.81413 0.75492 0.53637 0.82012 0.86880 0.91727 0.20090 0.16030 -0.01455 1.17445 0.81413 0.75870 0.53975 0.80944 0.86294 0.91988 0.18645 0.15569 0.00759 0.51223 0.21496 0.51464 0.21503 0.51607 0.23992 0.51634 0.24996 0.51484 0.24694 0.51500 0.24874 0.51303 0.27923 0.50479 0.23750 0.50424 0.23010 0.51594 0.25571 0.51595 0.25727 0.51526 0.22359 0.51072 0.21560 0.51539 0.25230 0.51517 0.25027 0.51528 0.25023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O C 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 H H H H -0.203741 -0.215708 0.249255 0.173816 0.210512 -0.031648 0.330453 0.011416 -0.387400 -0.372238 -0.376890 0.311448 -0.415162 -0.232670 -0.241570 -0.816828 -0.248361 -0.229197 -0.358734 -0.369822 -0.243002 -0.232669 -0.229017 0.272816 0.270328 0.244009 0.233692 0.238223 0.236265 0.207743 0.257713 0.265654 0.228348 0.226779 0.261145 0.273680 0.232307 0.234559 0.234497 0.00000 -1.88593387e-01 1.22922285e+00 -1.91817465e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4794 3.1244 -4.8755 5.8105 -116.2727 -127.4804 -130.5687 -0.8715 -7.6353 0.9250 8.5013 -2.7065 -5.7947 -0.8715 -7.6353 0.9250 59.5799 98.7755 -8.8315 -24.7207 -0.5604 -17.6211 -14.1675 29.9637 -16.1481 14.0940 -3106.6090 -4207.8764 -1521.5604 82.9167 -31.4027 -149.0784 540.2893 94.9214 521.7724 -1127.7528 -811.5849 -920.7171 178.1857 21.6006 47.5489 0 -959.0157817 7.255E-9 2.785E-5 6.3204717,-2.0122241,-4.3082475,-0.6479622,-5.6766725,0.6876882 C01 [X(C21H16O2)] -0.1885934 1.2292228 -1.9181746 @ -0.000009058 -0.000043750 0.000066222 0.000000701 0.000005035 -0.000084701 -0.000061645 -0.000031215 0.000058327 0.000049220 0.000028438 -0.000079615 0.000018460 0.000033376 0.000018135 0.000071449 0.000025934 -0.000121487 0.000003390 0.000009216 -0.000006311 -0.000045735 0.000061434 0.000119677 0.000040070 0.000014253 -0.000006091 -0.000041478 -0.000017278 0.000012395 -0.000045227 0.000002969 0.000009977 0.000007825 -0.000048162 -0.000000817 -0.000007588 -0.000006101 -0.000006737 -0.000017981 -0.000005226 -0.000004693 0.000002073 -0.000003293 0.000014146 -0.000004548 -0.000004705 -0.000036529 0.000027396 -0.000010387 0.000002894 -0.000010637 -0.000005023 0.000015126 0.000014888 -0.000004366 0.000029951 -0.000024653 0.000020948 -0.000013572 -0.000011233 0.000003591 -0.000002167 0.000014257 -0.000011182 0.000017617 0.000002520 -0.000010677 -0.000012537 -0.000010363 -0.000001059 0.000007997 -0.000009201 0.000000835 -0.000009644 0.000013049 -0.000003272 -0.000004048 0.000005908 -0.000004716 -0.000000299 0.000005470 0.000012895 0.000005229 -0.000000416 -0.000001114 -0.000005324 0.000005240 0.000006621 0.000002138 0.000004826 -0.000007418 0.000005472 0.000007473 0.000008154 0.000004661 0.000005228 0.000003827 0.000000977 0.000003521 -0.000002687 -0.000000525 0.000003905 -0.000008527 -0.000004255 -0.000000618 -0.000000619 0.000005699 0.000002175 -0.000002177 0.000002097 -0.000006432 -0.000004243 -0.000002029 -0.000002230 -0.000000331 0.000002643 284.22349999999983 AuxInfo=1/0/N:16,23,21,22,18,17,15,14,13,19,20,11,10,9,7,12,5,4,3,8,6,2,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:39O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s5;s2s4;s3;s4;s5;s8;s7;s9;s10s14;s7;s11;s13s17;s12;s12;s19;s20;s21s22;s9;s10;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000264402 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C21H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:16,23,21,22,18,17,15,14,13,19,20,11,10,9,7,12,5,4,3,8,6,2,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:39O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s5;s2s4;s3;s4;s5;s8;s7;s9;s10s14;s7;s11;s13s17;s12;s12;s19;s20;s21s22;s9;s10;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28555.inp" -scrdir="/scratch/" chk=000264402-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264402 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 16 16 12 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 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000205 0.000046 0.118649 0.027730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.161789e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1776.3341192653 262 616 262 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:16,23,21,22,18,17,15,14,13,19,20,11,10,9,7,12,5,4,3,8,6,2,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:39O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s5;s2s4;s3;s4;s5;s8;s7;s9;s10s14;s7;s11;s13s17;s12;s12;s19;s20;s21s22;s9;s10;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.561442 0.000000 2.398963 2.915062 0.000000 3.592819 2.399535 1.429111 0.000000 2.427846 2.987626 2.598936 3.228380 0.000000 1.267399 2.826447 1.518298 2.593193 1.500903 0.000000 3.014796 3.347175 3.865033 4.382543 1.432252 2.558662 0.000000 4.019797 1.272302 2.540923 1.505102 3.185830 3.018771 3.944187 0.000000 2.933559 4.267458 1.414505 2.455791 3.700427 2.505611 5.000653 3.828568 0.000000 4.771635 3.589808 2.457850 1.420626 4.576998 3.876403 5.785903 2.537090 2.817510 0.000000 3.596129 3.759874 3.003982 3.396778 1.421028 2.509992 2.472260 3.504474 3.938078 4.521775 0.000000 5.466339 2.406281 3.854117 2.608826 4.226700 4.388590 4.859373 1.500131 5.043944 3.098680 4.178840 0.000000 4.382227 4.312109 5.003483 5.358972 2.439228 3.831903 1.416522 4.779211 6.137129 6.705840 2.805490 5.352945 0.000000 4.302486 5.032474 2.458915 2.842428 4.918985 3.821459 6.262902 4.338317 1.412207 2.444302 4.937532 5.310184 7.336105 0.000000 5.061268 4.759599 2.841154 2.462764 5.275505 4.357796 6.592959 3.833384 2.444796 1.411411 5.181529 4.499791 7.581106 1.413523 0.000000 2.933653 3.493235 4.415873 4.984527 2.581009 3.025506 1.515409 4.459087 5.501824 6.396175 3.875994 5.519889 2.539065 6.804128 7.185490 0.000000 4.807180 4.663639 4.397550 4.620016 2.464999 3.817992 2.867315 4.456521 5.327200 5.683491 1.410196 4.783706 2.446656 6.265473 6.419705 4.381987 0.000000 5.120875 4.893745 5.230563 5.472922 2.832552 4.331156 2.474400 5.013491 6.284289 6.678689 2.434481 5.336628 1.413790 7.350831 7.522457 3.852850 1.412478 0.000000 6.238979 3.667750 4.321905 3.082823 4.769996 5.045318 5.581547 2.560506 5.310751 3.177836 4.287072 1.421453 5.891880 5.362217 4.434456 6.501440 4.732276 5.530486 0.000000 6.325807 2.852540 5.040849 3.853052 5.124625 5.372440 5.425060 2.507579 6.287986 4.332625 5.242493 1.421269 5.799849 6.587873 5.742697 5.861402 5.663562 5.927284 2.452752 0.000000 7.605020 4.830169 5.732356 4.482546 5.991858 6.407011 6.662339 3.846566 6.694383 4.429105 5.406973 2.456236 6.760106 6.652980 5.622575 7.601036 5.574951 6.272130 1.411469 2.827069 0.000000 7.676633 4.244861 6.290058 5.039983 6.281800 6.668337 6.537975 3.810269 7.489756 5.312429 6.196586 2.455692 6.688935 7.669561 6.695770 7.066587 6.391983 6.634205 2.829574 1.408312 2.451009 0.000000 8.240089 5.064314 6.582372 5.296343 6.657638 7.113866 7.090199 4.335360 7.666542 5.353772 6.269564 2.836738 7.128555 7.699784 6.646247 7.855171 6.355293 6.793487 2.448642 2.446696 1.414407 1.416645 0.000000 2.696737 4.941347 2.161905 3.439789 3.882957 2.660837 5.085657 4.695154 1.094887 3.912206 4.225221 5.983536 6.243564 2.184335 3.442178 5.497178 5.578867 6.459165 6.285652 7.194608 7.673773 8.431649 8.643229 0.000000 5.697987 3.874456 3.448650 2.178055 5.306883 4.765369 6.413903 2.740590 3.911455 1.094836 5.185970 2.789891 7.231177 3.434664 2.173214 7.019510 6.202195 7.156049 2.742803 3.870559 3.788025 4.661827 4.628835 5.005881 0.000000 3.833505 4.084544 2.649595 3.017807 2.177810 2.695360 3.460480 3.529416 3.329277 3.893077 1.096083 4.174368 3.901531 4.137428 4.376454 4.755619 2.172548 3.428441 4.043154 5.425100 5.213961 6.348510 6.261829 3.715690 4.613533 0.000000 5.099995 4.954265 5.964933 6.297839 3.432259 4.719555 2.167261 5.582039 7.116719 7.665574 3.901823 6.096001 1.096474 8.344297 8.584148 2.721327 3.436592 2.173915 6.724350 6.335338 7.496487 7.159586 7.703111 7.183944 8.147364 4.997893 0.000000 4.993980 6.095935 3.448139 3.937729 5.813653 4.682555 7.156831 5.432445 2.177034 3.438684 5.800082 6.385090 8.232944 1.095318 2.180888 7.669726 7.104885 8.223393 6.365393 7.663415 7.611715 8.720147 8.699565 2.518179 4.341562 4.952530 9.244248 0.000000 6.129453 5.690261 3.936411 3.452207 6.347285 5.452915 7.667224 4.707156 3.439534 2.175574 6.171138 5.159431 8.620976 2.181355 1.095314 8.264710 7.350507 8.498794 4.936230 6.337510 5.954822 7.151019 6.985751 4.352211 2.500415 5.310551 9.628756 2.516836 0.000000 4.021504 4.186472 5.470079 5.924685 3.481658 4.107618 2.167070 5.215437 6.594329 7.336190 4.633149 6.101943 2.624033 7.882569 8.204593 1.103695 4.863825 4.034533 7.109087 6.236271 8.083638 7.334635 8.190408 6.596641 7.877963 5.604485 2.342788 8.764078 9.274294 0.000000 2.569729 4.210539 4.555241 5.386129 2.964829 3.082836 2.174114 5.126460 5.414592 6.760712 4.292872 6.331890 3.234763 6.782299 7.363394 1.103259 4.913159 4.481987 7.276083 6.785478 8.456198 8.042109 8.801922 5.199447 7.501441 5.075195 3.421374 7.536496 8.450484 1.796874 0.000000 2.819454 2.719803 4.070029 4.469278 2.831221 2.896584 2.165376 3.841371 5.218309 5.836829 4.178565 4.963546 3.309747 6.426563 6.688051 1.104863 4.876284 4.523029 6.097137 5.216793 7.217995 6.495148 7.394795 5.351988 6.393256 4.924403 3.563589 7.333582 7.736471 1.795858 1.768786 0.000000 5.725156 5.490910 5.034690 5.148986 3.456499 4.687167 3.962675 5.086894 5.828984 6.017166 2.178840 5.195916 3.442955 6.601544 6.684685 5.477350 1.095384 2.183068 4.841432 6.123734 5.514326 6.676082 6.406823 6.117686 6.466588 2.505368 4.345195 7.381957 7.519877 5.937175 5.989922 5.951583 0.000000 6.194637 5.835592 6.298348 6.469819 3.928518 5.427010 3.459824 5.937973 7.336978 7.624715 3.431677 6.076941 2.177957 8.364561 8.491807 4.716763 2.180406 1.096023 6.164018 6.548758 6.712761 7.078757 7.157427 7.508491 8.031938 4.339352 2.498947 9.225633 9.434393 4.701165 5.356384 5.432305 2.519990 0.000000 5.951651 3.995651 3.860602 2.773118 4.521382 4.725697 5.546809 2.789233 4.664582 2.737436 3.843030 2.184293 5.904107 4.640522 3.791011 6.589323 4.394468 5.421808 1.095032 3.446304 2.174815 3.924299 3.439521 5.622442 2.541195 3.355134 6.845411 5.587397 4.302098 7.304100 7.247102 6.278054 4.394286 6.103644 0.000000 6.085852 2.528566 5.152517 4.114358 5.145633 5.301653 5.251135 2.674467 6.440631 4.754884 5.545331 2.166749 5.734483 6.863172 6.134632 5.406331 6.032196 6.116782 3.435473 1.095001 3.921686 2.187117 3.447843 7.274649 4.411489 5.852996 6.150088 7.939825 6.793561 5.708495 6.329854 4.645873 6.645943 6.777964 4.338367 0.000000 8.306885 5.788086 6.328716 5.142953 6.622190 7.073408 7.373025 4.732234 7.154778 4.930580 5.841337 3.447935 7.383019 6.997859 5.956124 8.428409 5.904050 6.715495 2.175638 3.922431 1.095468 3.443857 2.179434 8.121923 4.299384 5.527177 8.156579 7.875621 6.169374 8.930532 9.250059 8.121818 5.640659 7.070934 2.502451 5.016937 0.000000 8.425828 4.908951 7.208368 5.988491 7.088335 7.492780 7.179941 4.680535 8.438245 6.288052 7.103461 3.447546 7.276186 8.646835 7.673205 7.564918 7.233035 7.316142 3.924906 2.173752 3.443402 1.095334 2.181284 9.361210 5.615357 7.340752 7.610579 9.700389 8.111622 7.706040 8.575754 6.960476 7.553764 7.688563 5.019611 2.524352 4.348711 0.000000 9.322005 6.134293 7.657420 6.369096 7.672305 8.187232 8.055531 5.431031 8.715474 6.350474 7.215651 3.932547 7.981539 8.694712 7.596997 8.836965 7.174705 7.570082 3.441002 3.439210 2.179872 2.182263 1.095810 9.697508 5.567486 7.207124 8.499129 9.667944 7.852727 9.107083 9.810019 8.402884 7.127369 7.815641 4.343511 4.356164 2.510241 2.512881 0.000000 C21H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:16,23,21,22,18,17,15,14,13,19,20,11,10,9,7,12,5,4,3,8,6,2,1/E:(3,4)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:39O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s5;s2s4;s3;s4;s5;s8;s7;s9;s10s14;s7;s11;s13s17;s12;s12;s19;s20;s21s22;s9;s10;s11;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3130381 0.2441676 0.1725732 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= 14535 NPrTT= 75222 LenC2= 13019 LenP2D= 41614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.66D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 257 257 257 257 257 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -958.656867687775 -958.759009958131 -0.102142270356 -958.809479715215 -0.050469757084 -957.930863169302 0.878616545913 -958.883330381764 -0.952467212463 -957.823396046204 1.059934335560 -958.943746734222 -1.120350688018 -958.981473662940 -0.037726928718 -959.013949566272 -0.032475903332 -959.015433473359 -0.001483907087 -959.015584979159 -0.000151505800 -959.015606281557 -0.000021302397 -959.015786095618 -0.000179814061 -959.015782249623 0.000003845995 -959.015787073051 -0.000004823428 -959.015787026282 0.000000046768 -959.015787140784 -0.000000114501 -959.015787153884 -0.000000013100 -959.015787154189 -0.000000000305 -959.015787154222 -0.000000000033 -959.015787154279 -0.000000000057 -959.015787154 21 9.541009416913e+02 -5.784456385960e+03 2.095005537849e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602628990. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 5.58D+02 1.01D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.64D+02 2.11D+00. 117 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 4.97D-01 6.28D-02. 117 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 2.78D-04 1.05D-03. 91 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 6.32D-08 2.39D-05. 12 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 8.99D-12 1.95D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 2.70D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 574 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.268 -18.153 261.302 25.236 15.359 185.190 465.231 -44.471 493.656 104.734 54.444 414.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4601.200S 2018-02-27T01:46:28.000+01:00 -18.76101 -18.74938 -9.99727 -9.98763 -9.93635 -9.93252 -9.93039 -9.92801 -9.92690 -9.92651 -9.92649 -9.92623 -9.92363 -9.92282 -9.92205 -9.92066 -9.91818 -9.91358 -9.91036 -9.90966 -9.90659 -9.90225 -9.87165 -0.95517 -0.94379 -0.80030 -0.79276 -0.78002 -0.71773 -0.71040 -0.69636 -0.69354 -0.68986 -0.68196 -0.61780 -0.60649 -0.58300 -0.56940 -0.55998 -0.55457 -0.53212 -0.51768 -0.49648 -0.48137 -0.46159 -0.44488 -0.43087 -0.42546 -0.41794 -0.41615 -0.40972 -0.40261 -0.39642 -0.38960 -0.38471 -0.37770 -0.37102 -0.36341 -0.35741 -0.35366 -0.34428 -0.33767 -0.33193 -0.33073 -0.32694 -0.31920 -0.31734 -0.31200 -0.30608 -0.30444 -0.29626 -0.24747 -0.24588 -0.24336 -0.24266 -0.22709 -0.21490 -0.21075 -0.19665 -0.11182 -0.08912 -0.06211 -0.05437 -0.05053 -0.03333 -0.00822 0.00086 0.07477 0.08323 0.09235 0.09564 0.09931 0.10677 0.11380 0.11881 0.12215 0.12465 0.12768 0.13265 0.13577 0.14244 0.14645 0.14735 0.15338 0.16989 0.17502 0.18308 0.18590 0.18890 0.18983 0.19825 0.20607 0.20935 0.21631 0.22719 0.23113 0.23587 0.24226 0.24604 0.25581 0.26272 0.26368 0.27220 0.27676 0.27982 0.28277 0.28904 0.29240 0.29734 0.30822 0.31677 0.32160 0.33021 0.33167 0.33718 0.34329 0.34842 0.35151 0.35416 0.35722 0.36360 0.36603 0.37076 0.37495 0.37583 0.38073 0.38427 0.38855 0.39056 0.39639 0.40635 0.40917 0.41200 0.41525 0.42065 0.42459 0.42851 0.43420 0.43814 0.44272 0.44914 0.46000 0.46886 0.47840 0.48554 0.49053 0.50474 0.50713 0.51551 0.52187 0.54139 0.54635 0.55999 0.56623 0.57594 0.58341 0.59669 0.60711 0.61012 0.61159 0.61959 0.62744 0.63391 0.64597 0.65916 0.66745 0.67898 0.69038 0.69517 0.72052 0.72538 0.74055 0.75520 0.78290 0.78546 0.83316 0.84250 0.86904 0.88144 0.89465 0.89713 0.91511 0.91813 0.93066 0.93557 0.94204 0.95016 0.95642 0.96661 0.97877 0.98274 1.00771 1.01499 1.03435 1.04523 1.08658 1.09665 1.10759 1.12157 1.12577 1.13844 1.14112 1.14904 1.17327 1.18352 1.20346 1.22798 1.23861 1.26034 1.28192 1.30386 1.33632 1.34453 1.35245 1.47118 1.48325 1.50465 1.69631 1.75264 22.25443 22.38724 22.41253 22.50854 22.53938 22.54290 22.55592 22.56557 22.57784 22.60773 22.61909 22.65227 22.66283 22.66900 22.67443 22.68446 22.70169 22.71376 22.76239 22.77994 22.79364 41.55023 41.57572 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O C 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 H H H H -0.203724 -0.215676 0.249211 0.174049 0.210368 -0.031659 0.330481 0.011226 -0.387469 -0.372337 -0.376765 0.311668 -0.415128 -0.232669 -0.241538 -0.816807 -0.248366 -0.229211 -0.358850 -0.369729 -0.243029 -0.232652 -0.229015 0.272832 0.270329 0.243977 0.233656 0.238229 0.236244 0.207721 0.257701 0.265655 0.228341 0.226782 0.261153 0.273666 0.232309 0.234545 0.234481 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C C C C C C C C C C C C C C C -0.203724 -0.215676 0.249211 0.174049 0.210368 -0.031659 0.330481 0.011226 -0.114636 -0.102009 -0.132788 0.311668 -0.181472 0.005560 -0.005293 -0.085731 -0.020025 -0.002429 -0.097697 -0.096063 -0.010720 0.001892 0.005466 0.00000 1.82806701e+00 5.66866306e-02 1.37141968e+00 2.43267717e+02 -1.81527859e+01 2.61302415e+02 2.52362645e+01 1.53588127e+01 1.85190411e+02 -7.2025 -2.3090 -0.0006 -0.0005 0.0002 4.7086 18.2613 37.8761 46.8593 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0665 37.8059 46.8194 55.1477 70.9177 87.9184 113.5522 138.8877 140.0792 160.6764 183.5688 205.4470 217.3465 243.2318 262.8912 307.2190 333.0736 370.7323 398.2097 403.6072 415.7978 430.4219 441.9398 451.3853 491.9758 538.2930 569.0407 588.5955 613.8005 633.0953 636.0171 671.1571 683.2886 700.1160 704.4202 721.4943 739.2468 771.0408 776.0343 785.0034 802.8765 811.6143 862.1742 877.6920 895.0536 909.7805 922.9416 947.6440 954.1940 969.7304 989.4297 990.4240 991.4232 996.7566 1000.5202 1006.6184 1025.3921 1041.0296 1048.4375 1052.6126 1083.8763 1089.3971 1117.9624 1157.1438 1161.6215 1174.8401 1175.8849 1178.3490 1188.5832 1214.7276 1255.4901 1277.9226 1284.8241 1287.4194 1319.0366 1372.2267 1373.5506 1385.3299 1401.9915 1424.6739 1426.2689 1434.0508 1456.5620 1464.5695 1476.3967 1478.0877 1479.9760 1531.5781 1553.3602 1572.1059 1582.6161 1587.6874 1597.9545 1607.0845 1608.4219 2990.1687 3080.3300 3091.2284 3120.3874 3127.5395 3128.9453 3133.1223 3138.7268 3141.2980 3144.6375 3149.8792 3155.8048 3159.5523 3161.0892 3168.9051 3169.9866 6.0222 4.5899 3.8564 4.8561 5.4939 4.9944 6.0701 4.9261 2.7020 1.4912 3.9320 4.2852 3.8417 5.2044 4.4523 6.4085 7.6714 5.4444 3.4802 2.8700 3.6611 3.8671 4.7422 3.9458 3.4784 4.8512 4.9528 5.2730 6.4551 6.3051 6.0277 5.2926 4.8706 2.9655 1.8824 4.7881 1.6682 2.0198 1.6865 3.2932 3.0232 3.1282 1.2497 1.3123 1.6090 4.4338 4.6404 1.4694 1.4182 1.4097 5.0916 1.4443 1.3365 1.6246 1.3427 1.3353 2.2306 2.4425 2.1763 1.5880 1.7026 2.5929 1.7966 2.1179 2.4174 1.0591 1.0652 1.0652 1.1394 2.6366 2.4879 2.2823 1.8311 1.9569 1.3669 9.6080 8.1981 8.8673 1.2546 2.0373 2.0276 2.2726 1.0810 2.5291 2.5276 2.3859 1.1328 9.3227 9.1020 6.5563 6.7397 6.3584 6.2117 6.0166 6.0616 1.0363 1.0971 1.1003 1.0852 1.0888 1.0852 1.0856 1.0882 1.0940 1.0897 1.0926 1.0946 1.0962 1.1008 1.1008 1.1011 0.0012 0.0039 0.0050 0.0087 0.0163 0.0227 0.0461 0.0560 0.0312 0.0227 0.0781 0.1066 0.1069 0.1814 0.1813 0.3564 0.5014 0.4409 0.3251 0.2754 0.3729 0.4221 0.5457 0.4737 0.4960 0.8282 0.9449 1.0763 1.4329 1.4889 1.4366 1.4047 1.3398 0.8564 0.5503 1.4685 0.5371 0.7075 0.5984 1.1957 1.1482 1.2141 0.5473 0.5956 0.7595 2.1622 2.3289 0.7775 0.7608 0.7811 2.9368 0.8347 0.7740 0.9510 0.7919 0.7972 1.3818 1.5596 1.4094 1.0366 1.1785 1.8131 1.3230 1.6708 1.9219 0.8613 0.8678 0.8714 0.9484 2.2922 2.3106 2.1960 1.7809 1.9110 1.4012 10.6595 9.1128 10.0265 1.4530 2.4363 2.4302 2.7536 1.3513 3.1962 3.2461 3.0712 1.4619 12.8846 12.9399 9.5471 9.9458 9.4434 9.3452 9.1554 9.2393 5.4590 6.1332 6.1948 6.2253 6.2746 6.2598 6.2786 6.3166 6.3605 6.3488 6.3868 6.4229 6.4475 6.4807 6.5127 6.5190 0.3049 0.4048 1.0837 3.2776 1.2504 0.7929 0.6281 1.4915 3.9299 1.3862 1.6057 0.6497 1.9209 6.2143 1.7740 1.1907 11.0076 4.5225 1.4189 0.1824 2.2101 2.8423 1.4680 5.4181 4.7079 0.5201 0.6004 0.9692 0.1389 27.8322 30.2241 1.0861 8.8360 6.0863 111.8067 18.2454 53.4080 25.1388 46.4955 9.6023 11.2380 8.8243 3.0828 2.2959 6.1328 50.6418 42.9177 3.9043 0.2912 1.5751 2.8455 1.7421 0.2300 0.2789 1.2233 1.1120 3.0995 0.5597 5.4163 16.8270 9.1244 2.0173 4.6079 3.1147 6.0929 0.1440 2.0337 1.9372 13.8727 0.6460 114.2395 142.6278 104.6031 113.2128 18.1649 5.6251 12.7105 2.6247 34.8971 3.1867 1.9471 15.9748 12.2062 4.1296 20.8621 13.3328 11.0519 115.2322 148.9079 7.2076 31.4545 7.6041 6.7959 19.6255 14.8691 21.9713 9.0204 18.5325 6.0013 3.4113 0.3078 0.1539 7.6047 31.6962 10.8062 18.5715 8.5829 13.1898 28.8131 30.2219 18.4557 8 8 6 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 1 1 1 1 -0.09 0.02 0.14 -0.01 0.08 -0.08 -0.02 0.04 0.00 -0.02 0.04 -0.03 0.06 0.01 0.00 -0.02 0.03 0.06 0.08 0.01 -0.02 -0.03 0.03 -0.04 -0.01 0.04 -0.01 -0.02 0.04 -0.07 0.14 -0.02 -0.03 -0.07 -0.01 0.02 0.17 -0.01 -0.07 0.00 0.05 -0.05 -0.01 0.05 -0.08 0.00 0.05 0.01 0.23 -0.05 -0.08 0.25 -0.04 -0.10 -0.10 0.00 0.03 -0.08 -0.08 0.06 -0.14 -0.05 0.08 -0.13 -0.13 0.12 -0.16 -0.11 0.13 -0.01 0.04 0.02 -0.02 0.04 -0.09 0.12 -0.02 -0.01 0.18 -0.01 -0.09 0.00 0.05 -0.05 0.00 0.05 -0.11 0.01 0.06 -0.02 -0.01 0.02 0.08 -0.04 0.09 -0.01 0.29 -0.07 -0.11 0.32 -0.06 -0.15 -0.09 0.05 -0.01 -0.06 -0.08 0.05 -0.16 -0.03 0.09 -0.14 -0.18 0.16 -0.19 -0.15 0.18 0.03 -0.05 -0.08 -0.01 0.09 -0.07 -0.02 0.02 -0.02 -0.01 0.02 0.01 0.03 0.02 0.00 0.01 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