Gaussian 09 GINC-KIMIK2023 CBGUSER 000039316 EM64L-G09RevD.01 8-May-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 274.2087999999998 0 1 AuxInfo=1/0/N:8,21,22,6,7,19,20,4,5,13,16,9,10,15,17,12,11,14,18,3,1,2/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:41OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;;s11;s10s11;s1s10;s12;s12s14;s15;s2s11s17;s15;s17;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s16;s19;s20;s21;s1;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15194.inp" -scrdir="/scratch/" chk=000039316.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000039316 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 16 16 14 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 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R42 R43 R44 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 15 16 17 17 19 19 20 20 21 21 22 14 40 18 4 5 9 6 23 24 7 25 26 8 27 28 8 29 30 31 32 10 33 34 13 14 12 13 18 15 16 35 16 17 19 36 18 20 21 37 22 38 22 39 41 1.3652 0.9699 1.2115 1.4696 1.4696 1.4628 1.5293 1.0986 1.0948 1.5295 1.0968 1.098 1.5245 1.0959 1.0975 1.5245 1.0974 1.0959 1.0955 1.0969 1.4944 1.0984 1.098 1.3949 1.4081 1.4055 1.3802 1.4782 1.4469 1.3837 1.0841 1.4005 1.4056 1.3836 1.0852 1.4782 1.3802 1.4006 1.0848 1.3949 1.0834 1.4081 1.0871 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 4 4 5 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 8 8 29 6 6 6 7 7 31 3 3 3 10 10 33 9 9 13 12 12 13 11 11 15 10 10 11 1 1 10 12 12 17 12 12 14 15 15 18 2 2 11 15 15 21 17 17 22 19 19 22 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 40 5 9 9 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 10 33 34 33 34 34 13 14 14 13 18 18 15 16 16 11 35 35 10 16 16 17 19 19 14 36 36 18 20 20 11 17 17 21 37 37 22 38 38 22 39 39 21 41 41 110.7934 111.1952 110.4673 110.4729 111.1409 110.5754 112.6803 109.2202 106.1936 106.8228 111.1473 109.7638 110.8946 108.0883 109.5448 107.2838 111.3402 109.7712 109.5579 109.6051 109.4976 106.9673 111.3186 109.5393 109.7557 109.4458 109.7183 106.9621 110.4553 110.0992 109.4997 110.1001 109.4969 107.1254 110.8652 110.3351 110.3503 110.7456 107.652 106.7779 118.9448 120.2239 120.8313 123.3108 107.5963 129.0929 109.1544 119.5889 131.2567 116.8812 121.9692 121.1495 120.1287 118.7381 121.1332 109.1426 131.2579 119.5995 118.2545 121.2779 120.4676 107.5972 123.2974 129.1054 126.7429 126.7475 106.5095 118.2522 121.6493 120.0985 116.8833 122.0144 121.1023 121.1302 119.5204 119.3494 120.8373 119.7298 119.4329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 40 40 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 33 33 34 34 9 9 14 14 9 9 13 13 13 13 18 18 12 12 18 18 12 12 13 13 11 11 16 16 11 11 15 15 1 1 10 10 12 12 19 19 12 12 17 17 15 15 20 20 15 15 18 18 15 15 37 37 17 17 38 38 19 19 39 39 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 14 14 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 16 6 23 24 6 23 24 7 25 26 7 25 26 10 33 34 10 33 34 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 13 14 13 14 13 14 11 35 11 35 1 16 1 16 15 16 15 16 10 35 10 35 2 17 2 17 17 19 17 19 14 36 14 36 12 36 12 36 18 20 18 20 21 37 21 37 2 11 2 11 22 38 22 38 22 39 22 39 21 41 21 41 20 41 20 41 9.3397 -170.5865 58.9568 -62.5204 178.013 -178.0082 60.5146 -58.952 -58.9729 -178.4927 63.1419 177.9953 58.4755 -59.8898 60.0011 -63.0603 179.1774 -176.5445 60.394 -57.3682 -55.7986 -177.3483 65.4714 66.4675 -55.0821 -172.2624 -178.6723 59.7781 -57.4023 55.817 -65.3614 177.4845 176.3312 55.1529 -62.0013 -67.0782 171.7435 54.5894 52.322 174.1294 -68.3401 173.9682 -64.2244 53.3061 -68.9833 52.8241 170.3547 -52.3219 -174.1288 68.3419 68.9112 -52.8957 -170.4251 -174.0111 64.182 -53.3474 -134.9987 45.0223 -12.1746 167.8465 104.2143 -75.7646 -179.9697 -0.0383 0.0091 179.9405 0.0401 179.9645 -179.9384 -0.014 179.9952 -0.0229 -0.0086 179.9734 0.0092 -179.9229 -179.9862 0.0818 179.9249 0.0133 -0.0792 -179.9907 0.0002 -179.971 -179.9789 0.0499 0.0173 -179.9877 179.9946 -0.0104 179.9258 -0.0693 0.0003 -179.9947 0.0082 -179.9732 179.9833 0.0019 179.9678 -0.0295 -0.001 -179.9983 -179.9248 -0.0132 0.0553 179.9668 -0.0042 179.9985 -179.9814 0.0212 0.0026 -179.9986 179.9999 -0.0012 0.0057 -179.9965 -179.9969 0.0009 -0.0051 179.997 179.9961 -0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 74439 LenC2= 12362 LenP2D= 39503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.80D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00632 0.00647 0.00849 0.01006 0.01087 0.01268 0.01517 0.01719 0.01801 0.01860 0.01874 0.01914 0.01947 0.02012 0.02027 0.02059 0.02076 0.02089 0.02198 0.02202 0.02224 0.02236 0.02256 0.02260 0.02321 0.02533 0.03179 0.04065 0.04382 0.04528 0.04955 0.05032 0.05199 0.05530 0.05916 0.06064 0.06681 0.06760 0.07967 0.07992 0.08093 0.08481 0.08689 0.08962 0.09293 0.09527 0.10432 0.12003 0.12351 0.12765 0.15061 0.15831 0.15953 0.15971 0.16000 0.16000 0.16007 0.16028 0.17645 0.20531 0.21030 0.21925 0.22467 0.22868 0.23300 0.23780 0.24487 0.24581 0.24934 0.24985 0.25011 0.25420 0.28144 0.29120 0.29175 0.29592 0.31911 0.32638 0.33341 0.33551 0.33855 0.33902 0.33932 0.33965 0.33991 0.34040 0.34072 0.34137 0.34156 0.34209 0.34252 0.34389 0.35152 0.35173 0.35212 0.35392 0.35454 0.35478 0.35585 0.36551 0.37240 0.38197 0.39838 0.42509 0.42785 0.42831 0.44421 0.45098 0.45663 0.45823 0.47685 0.47820 0.48394 0.49707 0.71782 0.92940 1.13865 RFO step: Lambda=-1.20245803D-06. 1 2 3 0.00117114 0.00000317 0.00000000 0.00000146 0.00000086 0.00000086 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 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.60301 2.06496 2.39384 2.83693 2.82725 2.85121 2.91013 2.10576 2.08649 2.91293 2.08924 2.10703 2.92118 2.08999 2.09291 2.92233 2.09302 2.09055 2.08938 2.09689 2.87700 2.09954 2.09566 2.66536 2.72428 2.70565 2.65662 2.81645 2.81392 2.64389 2.07281 2.69574 2.69793 2.65596 2.06757 2.85489 2.64930 2.68652 2.07047 2.68367 2.06941 2.67585 2.07108 2.07017 1.83479 1.94766 1.95219 1.96140 1.93279 1.90894 1.88207 1.92141 1.93611 1.88130 1.93648 1.88312 1.91492 1.92810 1.91899 1.88108 1.93364 1.90277 1.90314 1.93404 1.91761 1.87133 1.94103 1.90192 1.90156 1.91314 1.93286 1.87178 1.92277 1.92919 1.90943 1.92434 1.91054 1.86665 1.94239 1.93972 1.85261 1.93584 1.91479 1.87534 2.12833 2.06988 2.08326 2.10988 1.91011 2.26319 1.88809 2.10596 2.28910 2.08683 2.10796 2.08833 2.09038 2.08181 2.11093 1.88953 2.29694 2.09671 2.06924 2.14837 2.06555 1.90209 2.12270 2.25840 2.23411 2.21412 1.83495 2.06788 2.11805 2.09726 2.06460 2.09810 2.12049 2.11397 2.08485 2.08437 2.10052 2.09487 2.08780 -0.22134 2.90753 1.02389 -1.09666 -3.13799 -3.04512 1.11751 -0.92382 -1.01159 -3.12594 1.11233 3.06243 0.94808 -1.09683 1.26089 -0.90603 -2.93982 -2.81558 1.30069 -0.73310 -0.99233 -3.12512 1.12024 1.12087 -1.01193 -3.04975 -3.08150 1.06889 -0.96893 0.97158 -1.13930 3.10689 3.05924 0.94836 -1.08864 -1.14995 3.02236 0.98536 0.95160 3.08269 -1.14944 3.06603 -1.08607 0.96499 -1.15239 0.97870 3.02976 -0.94169 -3.07565 1.15868 1.16259 -0.97137 -3.02023 -3.05879 1.09044 -0.95842 -2.55707 0.64797 -0.38796 2.81708 1.68110 -1.39705 -3.05786 0.07215 0.01981 -3.13336 -0.10062 3.05391 3.10274 -0.02591 3.14017 -0.01032 -0.00162 3.13108 -0.00217 -3.13231 3.13966 0.00952 -3.13996 0.00247 0.00142 -3.13933 0.00004 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-0.00167 0.00075 0.00134 0.00124 0.00092 0.00151 0.00140 0.00113 0.00172 0.00161 -0.00221 0.00098 -0.00231 0.00088 -0.00261 0.00058 0.00289 0.00369 -0.00033 0.00047 -0.00205 -0.00383 0.00102 -0.00076 0.00072 0.00012 0.00167 0.00107 0.00065 -0.00014 -0.00051 -0.00130 0.00353 -0.00289 0.00459 -0.00183 0.00032 -0.00106 0.00100 -0.00038 -0.00118 -0.00031 -0.00193 -0.00106 -0.00027 -0.00110 0.00150 0.00068 -0.00215 -0.00146 -0.00095 -0.00026 0.00159 0.00097 0.00007 -0.00055 -0.00324 0.00308 -0.00400 0.00232 0.00028 -0.00008 0.00113 0.00076 0.00009 -0.00024 0.00070 0.00037 -0.00012 -0.00015 0.00025 0.00021 -0.00007 -0.00003 0.00026 0.00030 2.60298 2.06515 2.39371 2.83671 2.82717 2.85092 2.91027 2.10597 2.08654 2.91297 2.08927 2.10735 2.92079 2.09002 2.09288 2.92231 2.09297 2.09056 2.08938 2.09684 2.87699 2.09959 2.09590 2.66545 2.72412 2.70563 2.65638 2.81695 2.81400 2.64375 2.07287 2.69585 2.69781 2.65591 2.06751 2.85528 2.64929 2.68643 2.07045 2.68363 2.06944 2.67582 2.07108 2.07012 1.83522 1.94777 1.95176 1.96153 1.93304 1.90902 1.88220 1.92156 1.93579 1.88099 1.93687 1.88336 1.91489 1.92819 1.91877 1.88060 1.93399 1.90213 1.90321 1.93383 1.91793 1.87143 1.94111 1.90199 1.90119 1.91318 1.93291 1.87191 1.92305 1.92856 1.90962 1.92437 1.91066 1.86667 1.94223 1.93929 1.85357 1.93662 1.91369 1.87527 2.12880 2.06939 2.08310 2.10991 1.91012 2.26316 1.88818 2.10602 2.28894 2.08689 2.10758 2.08867 2.09094 2.08109 2.11110 1.88954 2.29694 2.09670 2.06907 2.14857 2.06551 1.90221 2.12269 2.25828 2.23417 2.21428 1.83472 2.06790 2.11792 2.09736 2.06464 2.09809 2.12046 2.11399 2.08483 2.08436 2.10045 2.09486 2.08788 -0.21804 2.91259 1.02318 -1.09779 -3.13886 -3.04590 1.11632 -0.92476 -1.01105 -3.12591 1.11282 3.06335 0.94849 -1.09596 1.25906 -0.90845 -2.94248 -2.81749 1.29819 -0.73585 -0.99168 -3.12401 1.12156 1.12189 -1.01044 -3.04806 -3.08097 1.06988 -0.96774 0.97097 -1.14005 3.10614 3.05924 0.94822 -1.08878 -1.15063 3.02153 0.98454 0.95090 3.08179 -1.15058 3.06462 -1.08769 0.96314 -1.15361 0.97727 3.02809 -0.94094 -3.07430 1.15992 1.16350 -0.96986 -3.01883 -3.05766 1.09216 -0.95681 -2.55928 0.64894 -0.39027 2.81795 1.67849 -1.39648 -3.05497 0.07584 0.01949 -3.13289 -0.10267 3.05008 3.10377 -0.02667 3.14089 -0.01020 0.00005 3.13215 -0.00152 -3.13245 3.13915 0.00822 -3.13643 -0.00041 0.00601 -3.14116 0.00036 3.13904 -3.13039 0.00829 0.00321 -3.12926 3.13283 0.00036 -3.11540 0.01751 0.01510 -3.13517 -0.00062 3.13987 -3.13970 0.00079 -3.13893 0.00258 -0.00053 3.14098 3.13674 0.00064 -0.00364 -3.13974 -0.00051 3.14146 3.13973 -0.00148 0.00002 3.14136 -3.14149 -0.00016 0.00000 -3.14128 3.14120 -0.00008 0.00025 3.14153 -3.14109 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000268 0.000048 0.006010 0.001170 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.623635e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 15 16 17 17 19 19 20 20 21 21 22 14 40 18 4 5 9 6 23 24 7 25 26 8 27 28 8 29 30 31 32 10 33 34 13 14 12 13 18 15 16 35 16 17 19 36 18 20 21 37 22 38 22 39 41 1.3775 1.0927 1.2668 1.5012 1.4961 1.5088 1.54 1.1143 1.1041 1.5415 1.1056 1.115 1.5458 1.106 1.1075 1.5464 1.1076 1.1063 1.1057 1.1096 1.5224 1.111 1.109 1.4104 1.4416 1.4318 1.4058 1.4904 1.4891 1.3991 1.0969 1.4265 1.4277 1.4055 1.0941 1.5107 1.4019 1.4216 1.0956 1.4201 1.0951 1.416 1.096 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 4 4 5 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 8 8 29 6 6 6 7 7 31 3 3 3 10 10 33 9 9 13 12 12 13 11 11 15 10 10 11 1 1 10 12 12 17 12 12 14 15 15 18 2 2 11 15 15 21 17 17 22 19 19 22 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 40 5 9 9 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 10 33 34 33 34 34 13 14 14 13 18 18 15 16 16 11 35 35 10 16 16 17 19 19 14 36 36 18 20 20 11 17 17 21 37 37 22 38 38 22 39 39 21 41 41 105.1256 111.5928 111.8525 112.3797 110.7409 109.374 107.8346 110.0886 110.931 107.7903 110.9521 107.8948 109.7169 110.4719 109.9503 107.7779 110.7895 109.0204 109.0417 110.8124 109.8709 107.2194 111.2126 108.9718 108.9513 109.6148 110.7449 107.2449 110.1669 110.5346 109.4023 110.2566 109.4661 106.9512 111.2905 111.1375 106.1468 110.9154 109.7094 107.4493 121.9442 118.5952 119.362 120.8873 109.4414 129.6712 108.1794 120.6625 131.1557 119.5665 120.7775 119.6528 119.7697 119.2787 120.9475 108.2623 131.6049 120.1328 118.5586 123.0927 118.347 108.9815 121.6218 129.3966 128.0049 126.86 105.1352 118.4805 121.3555 120.164 118.2926 120.212 121.4953 121.1215 119.4531 119.4255 120.3507 120.0271 119.6221 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 40 40 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 33 33 34 34 9 9 14 14 9 9 13 13 13 13 18 18 12 12 18 18 12 12 13 13 11 11 16 16 11 11 15 15 1 1 10 10 12 12 19 19 12 12 17 17 15 15 20 20 15 15 18 18 15 15 37 37 17 17 38 38 19 19 39 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 14 14 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 16 6 23 24 6 23 24 7 25 26 7 25 26 10 33 34 10 33 34 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 13 14 13 14 13 14 11 35 11 35 1 16 1 16 15 16 15 16 10 35 10 35 2 17 2 17 17 19 17 19 14 36 14 36 12 36 12 36 18 20 18 20 21 37 21 37 2 11 2 11 22 38 22 38 22 39 22 39 21 41 21 41 20 41 20 -12.682 166.5893 58.6647 -62.8342 -179.7937 -174.4724 64.0287 -52.9308 -57.9597 -179.1034 63.7317 175.4646 54.3209 -62.844 72.2435 -51.9119 -168.4395 -161.3206 74.524 -42.0036 -56.8562 -179.0564 64.185 64.221 -57.9791 -174.7377 -176.5571 61.2428 -55.5158 55.6675 -65.277 178.0115 175.2815 54.337 -62.3745 -65.8873 173.1682 56.4567 54.5228 176.6252 -65.8579 175.6706 -62.227 55.2899 -66.027 56.0754 173.5923 -53.9548 -176.2215 66.3874 66.6115 -55.6552 -173.0463 -175.2555 62.4778 -54.9133 -146.5094 37.1257 -22.2284 161.4067 96.3198 -80.0451 -175.2025 4.134 1.1353 -179.5282 -5.7651 174.976 177.774 -1.4848 179.9184 -0.5912 -0.0926 179.3978 -0.1242 -179.4683 179.8893 0.5452 -179.9063 0.1417 0.0814 -179.8705 0.0022 179.9148 -179.4157 0.4969 0.2517 -179.2757 179.6088 0.0813 -178.4837 1.0665 0.7788 -179.6711 0.0877 179.9851 -179.8368 0.0606 -179.9385 0.0925 -0.0344 179.9966 179.9072 -0.1401 0.0203 -180.027 -0.0456 179.9972 179.8288 -0.1284 -0.0039 180.0001 -180.0345 -0.0304 0.0066 -179.9733 179.9632 -0.0167 0.0181 179.9981 -179.9859 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:8,21,22,6,7,19,20,4,5,13,16,9,10,15,17,12,11,14,18,3,1,2/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:41OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;;s11;s10s11;s1s10;s12;s12s14;s15;s2s11s17;s15;s17;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s16;s19;s20;s21;s1;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.479398 0.000000 2.683214 6.598211 0.000000 3.323923 6.401840 1.469622 0.000000 3.885352 7.751493 1.469649 2.425163 0.000000 4.006382 7.796730 2.473846 1.529347 2.900322 0.000000 4.497880 8.973236 2.474095 2.900707 1.529506 2.504507 0.000000 4.921804 8.880399 2.922484 2.521892 2.521660 1.524514 1.524467 0.000000 2.847779 5.499384 1.462760 2.408909 2.409012 3.772854 3.773131 4.291425 0.000000 2.403423 4.440851 2.435184 2.866663 3.738883 4.258049 4.907372 5.181684 1.494421 0.000000 4.105868 2.407389 4.697538 4.657457 6.022186 6.004476 7.148922 7.164137 3.736955 2.364618 0.000000 3.631929 3.499157 4.984126 4.958976 6.407442 6.099520 7.362576 7.373258 4.277947 2.783585 1.405480 0.000000 3.680168 3.074923 3.599478 3.717022 4.807682 5.187637 6.042786 6.165122 2.489297 1.394861 1.380178 2.451709 0.000000 1.365216 5.119832 2.901560 3.295322 4.291988 4.355605 5.175057 5.432707 2.516865 1.408112 2.740660 2.389693 2.437558 0.000000 4.950139 3.499299 6.409545 6.271479 7.840881 7.346574 8.766158 8.689635 5.699145 4.207040 2.324520 1.446899 3.648501 3.793867 0.000000 2.379880 4.754010 4.245312 4.380702 5.668483 5.352273 6.481638 6.590531 3.810593 2.446105 2.410475 1.383663 2.847098 1.400506 2.578457 0.000000 5.948256 2.407406 6.975513 6.769457 8.349064 7.969205 9.390019 9.270674 6.097569 4.677997 2.368996 2.324478 3.722573 4.661326 1.405638 3.682638 0.000000 5.561577 1.211482 6.076852 5.909505 7.355207 7.248420 8.505645 8.429950 5.065696 3.792119 1.478230 2.327381 2.581298 4.198709 2.327493 3.640491 1.478197 0.000000 5.589721 4.754196 7.399204 7.247415 8.849664 8.158981 9.654245 9.552702 6.825189 5.337066 3.682612 2.578429 4.961262 4.647050 1.383619 3.271759 2.410704 3.640605 0.000000 7.279723 3.075220 8.342123 8.075815 9.712692 9.240527 10.745200 10.571048 7.459355 6.053543 3.722662 3.648446 5.045571 6.018318 2.451729 4.961270 1.380217 2.581436 2.847203 0.000000 6.984589 5.120128 8.705164 8.485254 10.155394 9.408822 10.985321 10.826890 8.071126 6.576729 4.661369 3.793857 6.018350 6.000984 2.389667 4.647089 2.740893 4.198879 1.400552 2.437666 0.000000 7.716717 4.441157 9.117280 8.847709 10.538377 9.891248 11.475435 11.285339 8.344342 6.877215 4.678016 4.206934 6.053510 6.576647 2.783496 5.337020 2.364716 3.792245 2.446106 1.394906 1.408108 0.000000 4.274531 6.197920 2.121712 1.098642 2.707941 2.156886 3.313689 2.810368 2.674344 3.258696 4.816897 5.386501 3.775744 4.023496 6.644224 5.054756 6.926492 5.907278 7.731123 8.186764 8.885514 9.085338 0.000000 3.034925 5.747430 2.144529 1.094755 3.396424 2.114531 3.892024 3.437435 2.691840 2.529577 3.919467 4.086256 3.239778 2.742328 5.323762 3.577097 5.867577 5.142359 6.255531 7.148839 7.471571 7.858257 1.761160 0.000000 3.992024 8.116709 2.110172 3.375802 1.096762 3.887082 2.141015 3.454837 2.645122 4.014864 6.352036 6.703609 5.133261 4.510227 8.150059 5.909817 8.690555 7.707607 9.138277 10.063399 10.461863 10.873742 3.710716 4.233053 0.000000 4.743313 7.638841 2.125174 2.717368 1.097957 3.323735 2.160675 2.819652 2.673983 4.078297 6.198109 6.797260 4.894892 4.907526 8.201745 6.250000 8.538557 7.410362 9.311222 9.870172 10.557310 10.805607 2.536851 3.732643 1.767467 0.000000 4.806641 7.916668 3.416464 2.161924 3.879669 1.095945 3.452482 2.155563 4.565126 4.877916 6.303675 6.413429 5.606600 4.990047 7.538649 5.805784 8.089541 7.413259 8.319506 9.283494 9.488152 9.920762 2.455704 2.437435 4.914567 4.115382 0.000000 3.535805 8.133814 2.767793 2.160370 3.342738 1.097509 2.815022 2.155357 4.095641 4.392677 6.132618 5.978880 5.461979 4.136774 7.197458 5.045411 7.993677 7.440978 7.859321 9.264324 9.149635 9.778498 3.061440 2.419170 4.147844 4.027217 1.762851 0.000000 4.119367 9.341927 2.766855 3.341578 2.160204 2.813609 1.097418 2.154587 4.094928 5.065438 7.329107 7.344504 6.332923 5.046384 8.733963 6.305236 9.502336 8.750027 9.501334 10.863345 10.868625 11.482468 4.017775 4.156613 2.434917 3.063211 3.818427 2.681544 0.000000 5.498813 9.817940 3.416530 3.880677 2.161821 3.453384 1.095883 2.156918 4.565145 5.827516 8.090613 8.377531 6.916914 6.183805 9.793530 7.519163 10.372372 9.423508 10.710868 11.729050 12.039939 12.500420 4.105172 4.918316 2.482079 2.457238 4.280971 3.820143 1.762669 0.000000 5.578926 9.853277 3.895414 3.470246 3.470132 2.161513 2.161484 1.095508 5.313418 6.134718 8.083743 8.179633 7.156574 6.227395 9.458450 7.319420 10.113262 9.355578 10.226675 11.396329 11.504003 12.035456 3.819377 4.255992 4.278202 3.827816 2.519443 2.446030 2.445581 2.520768 0.000000 5.685938 8.868766 3.374107 2.828403 2.828053 2.154951 2.154875 1.096928 4.547721 5.521779 7.395622 7.786098 6.325985 6.004288 9.083553 7.162543 9.514799 8.560142 10.039979 10.786402 11.262332 11.598701 2.674263 3.791551 3.814465 2.684726 2.441238 3.056594 3.056058 2.443137 1.763832 0.000000 3.915606 5.273124 2.112539 2.689495 2.667919 4.111663 4.097394 4.493899 1.098395 2.145376 3.947359 4.785218 2.576829 3.420384 6.129454 4.584720 6.293089 5.079373 7.361801 7.602795 8.517649 8.621960 2.485296 3.076801 3.009026 2.460793 4.767865 4.674465 4.660167 4.746818 5.577339 4.481933 0.000000 3.015719 6.005868 2.112419 3.369340 2.643847 4.581204 4.059998 4.899402 1.097990 2.105709 4.258389 4.726124 3.077992 2.895037 6.132882 4.181721 6.568478 5.572276 7.212984 7.921018 8.469643 8.777178 3.684865 3.701246 2.403195 3.000778 5.477081 4.786293 4.251787 4.721680 5.875584 5.215224 1.763043 0.000000 4.572660 2.929635 3.929513 4.020205 4.914356 5.539539 6.240135 6.359150 2.719942 2.173085 2.151328 3.432124 1.084130 3.430874 4.471806 3.931067 4.252243 2.881482 5.833919 5.461685 6.771425 6.616589 3.786841 3.737800 5.250880 4.761926 5.915049 5.994892 6.690666 7.006531 7.405853 6.341608 2.351415 3.287878 0.000000 2.620280 5.652863 4.912417 5.042980 6.301849 5.785863 6.944403 7.045245 4.679299 3.429074 3.405378 2.156733 3.932279 2.163440 2.905661 1.085238 4.219634 4.483196 3.122651 5.355809 4.517256 5.457042 5.835512 4.229590 6.506020 6.997590 6.225144 5.287106 6.613237 7.996579 7.654186 7.728953 5.541420 4.973186 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4.295936 2.969639 5.436825 4.617825 2.185948 3.197606 3.458184 4.577582 1.095647 3.963951 2.187888 3.460527 8.475353 6.795999 8.834528 9.546582 8.726349 7.726784 8.959975 10.465751 10.182648 10.338402 7.738399 7.377049 6.416792 2.725049 0.000000 8.193371 2.987298 9.156649 9.202212 10.519293 10.414243 11.627400 11.691930 8.089949 6.721862 4.288499 4.531021 5.538061 6.871369 3.460174 5.907334 2.170195 2.920226 3.963348 1.095084 3.461046 2.200212 9.455551 8.270433 10.620817 10.776862 10.620690 10.306167 11.601700 12.598882 12.553300 11.992740 8.161175 8.506934 5.755721 6.431213 5.058960 0.000000 7.784091 6.341195 9.735064 9.857382 11.127651 10.614225 11.841333 11.952450 9.139531 7.627718 5.773541 4.800397 7.127492 6.906901 3.422822 5.490243 3.896060 5.387984 2.180474 3.448548 1.095967 2.175098 10.541786 8.896321 11.159823 11.772766 10.884021 10.064125 11.423451 12.878767 12.547085 12.602651 9.693442 9.496596 7.924633 5.203519 2.511091 4.363265 0.000000 1.092727 6.900865 1.507129 2.426410 2.566657 3.012613 3.140423 3.687737 2.223477 2.399935 4.589477 4.387480 3.798400 1.968996 5.824716 3.284094 6.673168 6.076472 6.617020 8.056358 8.015638 8.645976 3.393974 2.547468 2.767173 3.500868 3.975950 2.687743 2.848167 4.143021 4.439846 4.433543 3.235578 2.579328 4.508630 3.663593 6.344209 8.779219 8.740670 0.000000 8.938119 5.311047 10.442496 10.499888 11.854877 11.497077 12.783587 12.849964 9.579291 8.086991 5.787501 5.383144 7.183528 7.792407 3.919179 6.518871 3.420073 4.801624 3.457498 2.184924 2.176831 1.095485 10.963437 9.509224 11.920908 12.304091 11.701454 11.161593 12.558035 13.806548 13.582015 13.323963 9.881692 9.969702 7.688343 6.631230 4.355915 2.540475 2.495913 9.740682 0.000000 0.8121064 0.1219750 0.1132846 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= 245 247 247 248 248 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 74439 LenC2= 12198 LenP2D= 38867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.98D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 244 244 245 245 245 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -939.016912586985 -939.143686505933 -0.126773918947 -939.278767788802 -0.135081282869 -936.244486397752 3.034281391050 -939.075936883768 -2.831450486015 -939.357138102083 -0.281201218316 -939.371960638089 -0.014822536005 -939.374927921188 -0.002967283099 -939.375417583042 -0.000489661854 -939.375431560503 -0.000013977461 -939.375434510488 -0.000002949984 -939.375612393107 -0.000177882619 -939.375612726758 -0.000000333651 -939.375612630118 0.000000096640 -939.375612790046 -0.000000159928 -939.375612797373 -0.000000007326 -939.375612798064 -0.000000000692 -939.375612798158 -0.000000000094 -939.375612798250 -0.000000000091 -939.375612798206 0.000000000044 -939.375612798 20 9.363113624849e+02 -5.606264078178e+03 2.021279987111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26613664e+00 -6.56055832e-01 -5.65491926e-02 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 8 8 7 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 1 1 1 0.018492613 -0.032873772 -0.007377406 0.009829932 0.082734753 0.010290531 -0.005415780 -0.004595664 -0.007771225 -0.003667803 -0.013718526 0.012896134 -0.009315272 -0.010226200 -0.002747223 -0.002127375 -0.001148798 0.001921544 -0.003567862 -0.000026398 -0.001115399 -0.002944616 -0.001351156 0.002329859 0.003948321 -0.000286918 -0.006823283 -0.006460312 0.017792176 0.001078506 0.015943143 0.008426724 0.003532145 -0.017194124 -0.003575470 -0.003389703 0.001629821 -0.004012330 -0.000643511 0.000633758 0.002206939 -0.002887985 0.010325534 -0.005552471 0.001662167 0.006188105 -0.014382553 0.001762260 -0.006031744 0.004472012 -0.000917730 -0.010773942 -0.047168823 -0.007193984 -0.001202346 -0.013056120 -0.001496115 0.004147880 0.005554533 0.001506273 0.010300569 -0.002412293 0.002092475 0.014250324 -0.010026501 0.002178630 -0.001013787 0.013017378 0.003491022 0.007720788 0.000633828 -0.006552106 0.002848066 0.001020660 -0.007118927 -0.001589238 0.013191973 0.004250889 0.003173527 0.000797170 0.006610913 0.002353900 -0.005363288 -0.002770076 0.001577188 -0.005581396 -0.003222771 -0.006083114 0.003020267 -0.003232740 -0.005228334 -0.003587144 0.003459905 -0.001816829 0.007179132 0.003347637 0.002396293 0.011693751 0.001966468 -0.008268498 -0.000241594 -0.007796854 -0.001530217 0.006811730 0.000928662 -0.002171145 -0.006683964 -0.001453710 -0.002892777 -0.006818844 -0.001321457 0.000920793 0.007744216 0.000975871 0.003785166 -0.004597746 0.000388128 -0.027147362 0.011571853 0.007885315 0.005976754 -0.000581125 0.001276868 0.082734753 0.011475705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -939.411295998548 -939.411555472517 -0.000259473969 -939.411542968955 0.000012503562 -939.411557045375 -0.000014076420 -939.411342755399 0.000214289976 -939.411342477900 0.000000277500 -939.411342934265 -0.000000456366 -939.411343218492 -0.000000284227 -939.411343251328 -0.000000032836 -939.411343253984 -0.000000002656 -939.411343254088 -0.000000000104 -939.411343254136 -0.000000000048 -939.411343254 12 9.346937926353e+02 -5.541180696651e+03 1.989744553403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.757195 -18.743106 -14.040104 -9.975000 -9.968769 -9.950914 -9.945917 -9.940700 -9.920562 -9.919372 -9.919058 -9.914539 -9.914296 -9.912679 -9.912054 -9.910702 -9.910341 -9.909563 -9.909346 -9.907768 -9.905323 -9.900814 -0.945871 -0.932319 -0.874916 -0.807384 -0.772465 -0.746205 -0.724171 -0.704434 -0.694597 -0.678175 -0.667994 -0.630474 -0.594650 -0.586022 -0.580793 -0.560370 -0.535390 -0.530699 -0.516114 -0.498586 -0.477864 -0.461100 -0.447373 -0.440842 -0.430955 -0.420447 -0.417750 -0.405959 -0.398973 -0.394762 -0.394280 -0.384151 -0.380604 -0.374345 -0.371229 -0.368962 -0.363409 -0.354389 -0.341153 -0.334039 -0.326003 -0.325221 -0.316654 -0.316110 -0.305305 -0.301735 -0.295433 -0.295118 -0.291466 -0.282879 -0.251408 -0.230490 -0.215244 -0.209092 -0.192438 -0.186196 -0.103429 -0.063104 -0.027420 -0.005117 0.018566 0.056627 0.068792 0.078785 0.084334 0.090185 0.097256 0.099814 0.104930 0.107487 0.111579 0.118817 0.124096 0.126325 0.128347 0.136328 0.137184 0.139398 0.145317 0.157385 0.159057 0.161140 0.165946 0.173847 0.180141 0.181537 0.190939 0.192636 0.195346 0.201170 0.205765 0.209375 0.215909 0.222618 0.228796 0.241879 0.251547 0.258728 0.261094 0.266343 0.273498 0.278620 0.282076 0.283676 0.291353 0.294918 0.297759 0.302454 0.306548 0.317142 0.320435 0.324840 0.332461 0.336528 0.341219 0.342209 0.350069 0.354296 0.360202 0.364565 0.366794 0.375022 0.380258 0.386171 0.393944 0.395462 0.401325 0.403098 0.404517 0.410706 0.414882 0.419519 0.426544 0.437790 0.440448 0.455007 0.458000 0.463321 0.470707 0.479602 0.495835 0.499234 0.500805 0.515667 0.522369 0.526148 0.534195 0.545435 0.567919 0.568467 0.580171 0.600142 0.607055 0.616443 0.640387 0.650922 0.659558 0.671945 0.706289 0.709963 0.736972 0.753642 0.776642 0.789975 0.796966 0.810065 0.812342 0.826864 0.844376 0.848272 0.859550 0.881841 0.895695 0.913357 0.925200 0.936496 0.938660 0.965124 0.979544 0.982978 0.985212 0.996726 1.007717 1.010448 1.026118 1.042097 1.069082 1.082207 1.088047 1.090933 1.119449 1.121791 1.126141 1.144033 1.147383 1.162463 1.179505 1.183917 1.192587 1.203721 1.218712 1.221847 1.257242 1.285062 1.301420 1.357400 1.385380 1.394812 1.399026 1.448293 1.462153 1.565611 1.722593 1.791254 22.273952 22.443576 22.470778 22.503260 22.562399 22.578559 22.579977 22.599581 22.608506 22.632459 22.645858 22.649464 22.656853 22.692484 22.713698 22.733569 22.759648 22.792131 22.821016 31.520777 41.570024 41.586375 29.115875 29.117068 22.048733 15.954691 15.955739 15.956928 15.958239 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13232 0.85940 0.94480 0.91001 1.03688 1.18426 1.22305 0.22168 0.39582 0.50188 1.13254 0.85914 0.97732 0.86306 1.32807 1.06376 0.97004 0.40240 0.22352 0.35486 1.15942 0.83086 0.81828 0.80579 0.93478 1.13296 0.93777 0.15680 0.37405 0.10430 1.17434 0.81418 0.73092 0.62831 0.94735 0.91923 0.75909 0.16320 0.17785 0.03705 1.17435 0.81420 0.73228 0.62664 0.79166 0.91708 0.91492 0.04578 0.15306 0.17726 1.17427 0.81424 0.72281 0.63095 0.85822 0.89491 0.91236 0.05628 0.16181 0.17715 1.17428 0.81423 0.72249 0.63200 0.89786 0.89464 0.87109 0.14593 0.16491 0.08627 1.17430 0.81429 0.72325 0.61896 0.87753 0.92073 0.85804 0.12343 0.20695 0.07919 1.17432 0.81407 0.72663 0.68978 0.83491 0.87860 0.92365 0.06636 0.18001 0.21036 1.17428 0.81400 0.74096 0.40711 0.89234 0.89555 0.82724 -0.09824 -0.25324 0.25424 1.17426 0.81375 0.74268 0.47450 0.91314 0.90403 0.81976 0.00132 -0.27367 0.23620 1.17436 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0.28014 0.51472 0.26087 0.51283 0.29321 0.51223 0.25669 0.51058 0.24565 0.51291 0.21022 0.51144 0.22211 0.51564 0.23752 0.51284 0.20929 0.51562 0.25659 0.42636 0.17011 0.51541 0.25239 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N 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 H H H -0.410098 -0.174719 -0.255025 -0.351503 -0.347242 -0.403018 -0.403715 -0.396682 -0.498688 0.345771 0.194033 0.348677 -0.639872 0.115046 0.245915 -0.556830 0.231777 -0.325274 -0.392640 -0.428163 -0.226924 -0.235194 0.206008 0.251066 0.228129 0.201072 0.210025 0.220521 0.215803 0.206985 0.224408 0.193954 0.231077 0.243772 0.276872 0.266451 0.246836 0.277874 0.227796 0.403521 0.232197 0.00000 -2.22770516e+00 -5.73486274e-01 2.18777675e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6623 -1.4577 0.5561 5.8733 -97.4006 -136.5112 -130.4637 -19.1896 -0.5913 -3.0773 24.0579 -15.0527 -9.0052 -19.1896 -0.5913 -3.0773 4.7096 -46.6241 -9.7893 -0.9540 -33.4505 8.6309 -12.7133 5.6123 -4.6170 6.6180 -9475.9867 -1420.8890 -564.7037 -141.6623 206.0804 -209.1191 5.8622 103.8043 12.9756 -2020.4087 -1932.8043 -334.0183 -15.1098 17.3043 12.3055 0 -939.4113433 8.14E-9 7.532E-5 17.8864397,-11.1913119,-6.6951278,-14.2670097,-0.4395907,-2.2879078 C01 [X(C19H19N1O2)] -2.2277052 -0.5734863 0.2187777 @ 0.000002165 -0.000052683 0.000096459 -0.000041426 -0.000158729 0.000079682 0.000064476 0.000049719 0.000033249 0.000027870 -0.000004032 -0.000110471 0.000069657 -0.000133108 0.000032439 -0.000113334 -0.000097985 -0.000069163 -0.000039305 -0.000025359 0.000017254 0.000099353 0.000060396 0.000025621 -0.000090366 -0.000091493 0.000062704 -0.000006015 0.000019218 0.000099677 -0.000216520 -0.000056881 0.000089150 -0.000092784 0.000012831 -0.000002443 0.000213152 -0.000063270 -0.000090575 -0.000142302 0.000198543 0.000166668 0.000060181 0.000012541 -0.000034066 0.000133044 -0.000080679 -0.000123419 -0.000002983 -0.000151304 0.000103002 0.000110945 0.000282999 -0.000273023 0.000042596 0.000020426 -0.000013629 -0.000008877 -0.000023297 0.000010443 -0.000045394 0.000022781 -0.000011139 -0.000001867 0.000011104 -0.000012673 0.000025097 0.000029012 0.000009121 0.000005247 -0.000018972 0.000032157 -0.000023641 0.000037689 0.000003833 -0.000027438 0.000052317 -0.000013622 0.000000991 0.000037685 0.000002509 -0.000002933 0.000021591 0.000030633 -0.000017230 0.000022103 0.000014757 0.000019182 0.000023168 0.000008625 0.000049282 -0.000022713 0.000022870 -0.000001171 -0.000040360 0.000005349 -0.000060443 -0.000035506 -0.000019510 0.000100154 0.000032385 -0.000060225 -0.000054123 0.000000799 0.000059113 -0.000023849 0.000028013 -0.000012638 -0.000006394 0.000023639 0.000001133 0.000000771 -0.000004423 -0.000002126 -0.000008362 0.000003339 -0.000005456 0.000025308 0.000050856 -0.000138654 -0.000022716 0.000007638 -0.000013616 274.2087999999998 AuxInfo=1/0/N:8,21,22,6,7,19,20,4,5,13,16,9,10,15,17,12,11,14,18,3,1,2/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:41OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;;s11;s10s11;s1s10;s12;s12s14;s15;s2s11s17;s15;s17;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s16;s19;s20;s21;s1;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000039316 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:8,21,22,6,7,19,20,4,5,13,16,9,10,15,17,12,11,14,18,3,1,2/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:41OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;;s11;s10s11;s1s10;s12;s12s14;s15;s2s11s17;s15;s17;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s16;s19;s20;s21;s1;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15933.inp" -scrdir="/scratch/" chk=000039316-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 000039316 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 16 16 14 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 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000281 0.000078 0.018121 0.005532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.118058e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1677.3309653080 258 604 258 78 78 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 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5.716229 7.905645 8.169195 6.757494 6.066082 9.579742 7.354615 10.126925 9.197388 10.506485 11.476694 11.822869 12.264458 2.656878 3.842191 3.858551 2.688556 2.501201 3.097591 3.095964 2.499535 1.780205 0.000000 3.913485 5.487867 2.172519 2.706674 2.892835 4.177620 4.302382 4.644392 1.111031 2.181722 4.100267 4.902999 2.704422 3.460729 6.297880 4.666049 6.467157 5.250401 7.541853 7.808953 8.726244 8.846390 2.524300 2.908744 3.215346 2.726519 4.817155 4.697663 4.824268 4.997917 5.737700 4.627825 0.000000 3.146230 6.104587 2.106400 3.410247 2.560351 4.605873 4.007743 4.872022 1.108973 2.164821 4.336262 4.796600 3.127521 2.987455 6.234809 4.268857 6.647673 5.641433 7.338482 8.019133 8.607128 8.906590 3.687662 3.699982 2.261974 2.885613 5.514774 4.811632 4.221857 4.639715 5.873163 5.144847 1.789730 0.000000 4.618038 2.994016 4.127863 4.400053 5.229924 5.912219 6.569842 6.787720 2.800280 2.185370 2.169171 3.458606 1.096884 3.465498 4.532745 3.963658 4.296180 2.906438 5.916497 5.536618 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9.455551 8.270433 10.620817 10.776862 10.620691 10.306167 11.601701 12.598882 12.553301 11.992740 8.161175 8.506934 5.755722 6.431214 5.058960 0.000000 7.784090 6.341195 9.735063 9.857382 11.127651 10.614225 11.841333 11.952450 9.139531 7.627718 5.773540 4.800396 7.127491 6.906901 3.422821 5.490242 3.896060 5.387983 2.180474 3.448547 1.095967 2.175098 10.541785 8.896321 11.159823 11.772766 10.884020 10.064124 11.423451 12.878767 12.547084 12.602651 9.693441 9.496595 7.924633 5.203519 2.511091 4.363265 0.000000 1.092727 6.900865 1.507130 2.426411 2.566657 3.012613 3.140424 3.687738 2.223477 2.399934 4.589477 4.387480 3.798400 1.968995 5.824715 3.284093 6.673167 6.076472 6.617020 8.056357 8.015638 8.645976 3.393974 2.547468 2.767173 3.500869 3.975951 2.687743 2.848167 4.143021 4.439846 4.433543 3.235578 2.579328 4.508630 3.663592 6.344208 8.779219 8.740669 0.000000 8.938120 5.311048 10.442496 10.499889 11.854878 11.497078 12.783588 12.849965 9.579291 8.086991 5.787502 5.383143 7.183528 7.792408 3.919179 6.518871 3.420073 4.801624 3.457498 2.184924 2.176831 1.095485 10.963437 9.509224 11.920909 12.304092 11.701454 11.161593 12.558035 13.806548 13.582016 13.323964 9.881691 9.969702 7.688343 6.631231 4.355916 2.540475 2.495913 9.740682 0.000000 C19H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:8,21,22,6,7,19,20,4,5,13,16,9,10,15,17,12,11,14,18,3,1,2/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:41OO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;;s11;s10s11;s1s10;s12;s12s14;s15;s2s11s17;s15;s17;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s16;s19;s20;s21;s1;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8121064 0.1219750 0.1132846 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= 74439 LenC2= 12198 LenP2D= 38867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.98D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 244 244 245 245 245 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -939.080651679812 -939.192381032113 -0.111729352301 -939.278060080345 -0.085679048232 -936.559681066590 2.718379013755 -939.102550887132 -2.542869820542 -939.371402396294 -0.268851509162 -939.402439456470 -0.031037060176 -939.410559594199 -0.008120137729 -939.411546406238 -0.000986812040 -939.411595757014 -0.000049350776 -939.411604491691 -0.000008734677 -939.411310245775 0.000294245916 -939.411310422536 -0.000000176760 -939.411310304076 0.000000118460 -939.411310787692 -0.000000483617 -939.411310815390 -0.000000027698 -939.411310816201 -0.000000000811 -939.411310816506 -0.000000000305 -939.411310816573 -0.000000000068 -939.411310816606 -0.000000000033 -939.411310817 20 9.346939741739e+02 -5.541180862567e+03 1.989744612268e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863195. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 1.00D+03 1.62D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 2.19D+02 2.15D+00. 123 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.03D+00 7.21D-02. 123 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 6.05D-04 2.50D-03. 82 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.08D-07 2.64D-05. 13 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.53D-11 4.97D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 4.54D-15 7.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 589 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.711 -3.903 216.786 24.390 7.075 124.402 655.325 47.972 547.444 76.070 47.222 206.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3939.100S Mon May 8 05:09:24 2017 -18.75720 -18.74310 -14.04010 -9.97500 -9.96877 -9.95091 -9.94591 -9.94070 -9.92056 -9.91937 -9.91906 -9.91454 -9.91429 -9.91268 -9.91205 -9.91070 -9.91034 -9.90956 -9.90934 -9.90777 -9.90532 -9.90081 -0.94587 -0.93232 -0.87491 -0.80738 -0.77246 -0.74620 -0.72417 -0.70444 -0.69460 -0.67817 -0.66799 -0.63047 -0.59465 -0.58602 -0.58079 -0.56037 -0.53539 -0.53070 -0.51611 -0.49858 -0.47786 -0.46109 -0.44737 -0.44084 -0.43095 -0.42045 -0.41775 -0.40596 -0.39897 -0.39476 -0.39428 -0.38415 -0.38060 -0.37435 -0.37123 -0.36896 -0.36341 -0.35439 -0.34115 -0.33404 -0.32600 -0.32522 -0.31665 -0.31611 -0.30531 -0.30173 -0.29543 -0.29512 -0.29147 -0.28288 -0.25141 -0.23049 -0.21524 -0.20909 -0.19244 -0.18620 -0.10343 -0.06310 -0.02742 -0.00512 0.01857 0.05663 0.06879 0.07878 0.08433 0.09019 0.09726 0.09982 0.10493 0.10749 0.11158 0.11882 0.12410 0.12632 0.12835 0.13633 0.13719 0.13940 0.14532 0.15739 0.15906 0.16114 0.16594 0.17385 0.18014 0.18154 0.19094 0.19264 0.19535 0.20117 0.20576 0.20938 0.21591 0.22262 0.22879 0.24188 0.25155 0.25874 0.26110 0.26635 0.27350 0.27863 0.28208 0.28368 0.29136 0.29493 0.29776 0.30246 0.30655 0.31714 0.32044 0.32485 0.33246 0.33654 0.34123 0.34222 0.35007 0.35429 0.36021 0.36458 0.36680 0.37503 0.38026 0.38617 0.39394 0.39546 0.40133 0.40309 0.40453 0.41071 0.41489 0.41952 0.42655 0.43780 0.44046 0.45501 0.45800 0.46332 0.47072 0.47961 0.49584 0.49923 0.50080 0.51566 0.52237 0.52615 0.53418 0.54543 0.56791 0.56846 0.58017 0.60014 0.60705 0.61645 0.64039 0.65093 0.65959 0.67194 0.70629 0.70996 0.73697 0.75365 0.77664 0.78998 0.79696 0.81006 0.81235 0.82687 0.84437 0.84827 0.85955 0.88184 0.89569 0.91336 0.92519 0.93650 0.93865 0.96512 0.97954 0.98298 0.98521 0.99672 1.00771 1.01045 1.02612 1.04210 1.06908 1.08221 1.08805 1.09093 1.11945 1.12179 1.12615 1.14404 1.14739 1.16248 1.17950 1.18394 1.19260 1.20373 1.21872 1.22185 1.25723 1.28506 1.30143 1.35740 1.38538 1.39481 1.39903 1.44829 1.46216 1.56561 1.72259 1.79126 22.27395 22.44358 22.47078 22.50326 22.56240 22.57856 22.57998 22.59958 22.60851 22.63246 22.64586 22.64947 22.65686 22.69249 22.71370 22.73357 22.75965 22.79213 22.82102 31.52078 41.57003 41.58637 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N 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 H H H -0.410100 -0.174715 -0.254941 -0.351530 -0.347295 -0.403036 -0.403683 -0.396681 -0.498705 0.345694 0.194033 0.348675 -0.639831 0.115093 0.245903 -0.556833 0.231827 -0.325281 -0.392653 -0.428156 -0.226939 -0.235175 0.206001 0.251082 0.228133 0.201066 0.210025 0.220520 0.215789 0.206985 0.224406 0.193951 0.231079 0.243794 0.276854 0.266455 0.246830 0.277868 0.227804 0.403505 0.232185 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 O O N C C C C C C C C C C C C C C C C C C C -0.006595 -0.174715 -0.254941 0.105553 0.081903 0.027509 0.019092 0.021675 -0.023832 0.345694 0.194033 0.348675 -0.362977 0.115093 0.245903 -0.290378 0.231827 -0.325281 -0.145823 -0.150288 0.000865 -0.002990 0.00000 -2.23567676e+00 -5.64327876e-01 1.51846011e-01 3.72711322e+02 -3.90305267e+00 2.16786179e+02 2.43903729e+01 7.07507325e+00 1.24402290e+02 -6.5178 -2.0701 -0.0010 -0.0006 -0.0003 8.6277 31.0848 48.7985 68.8140 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9438 48.7539 68.6862 86.1499 114.4004 139.2541 145.7003 193.0850 198.3074 213.8023 245.7241 256.1595 279.2307 309.4021 335.8382 345.8280 376.9769 410.1114 421.1663 439.2587 443.4029 455.7766 470.1481 489.5153 525.0188 554.2647 586.3004 610.0386 634.6997 642.6030 704.3693 714.7691 725.1592 752.1197 765.6724 766.2516 785.8318 805.1270 832.8048 851.1021 858.7471 878.7610 891.5744 902.2374 905.1427 931.2259 955.8461 966.3516 968.4632 982.4579 993.7720 994.5261 1021.8157 1047.9587 1070.5694 1071.4990 1087.1349 1110.1829 1114.3896 1140.4486 1146.1064 1162.6200 1170.5474 1179.8997 1188.5224 1203.2557 1220.9819 1229.4709 1261.7722 1266.5252 1269.6800 1288.3637 1300.5020 1309.5412 1322.2025 1335.2297 1346.1558 1350.3167 1355.8834 1361.6196 1370.9922 1407.1504 1420.0028 1446.8689 1451.4994 1458.4331 1460.7214 1463.8462 1469.6273 1470.3874 1477.6400 1493.5494 1528.2626 1591.2314 1600.5336 1603.2107 1619.9412 1634.8956 2081.3646 2914.7491 2923.9157 2946.3485 2974.9647 2988.8288 2991.5430 3003.4853 3037.5072 3043.9992 3051.6373 3054.8278 3061.1013 3125.7763 3126.9418 3139.0520 3150.3880 3157.8675 3165.0535 5.0407 4.3208 3.2260 4.3763 5.2695 4.6330 6.8336 4.5923 3.4446 3.3337 2.6960 3.8679 5.7610 2.3079 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