Gaussian 09 GINC-KIMIK2065 CBGUSER 000200595 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 321.67579999999975 0 1 AuxInfo=1/0/N:18,19,17,16,23,8,21,24,15,14,11,12,20,9,13,22,7,6,10,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:46ClONN2NC3C3CCC3CCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;;s3;s2s4s7;s5s8;s2s8;s9;s6;s7;s14;s15s16;s5;s5;s13;s13;s1s20;s21;s22s23;s8;s8;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11914.inp" -scrdir="/scratch/" chk=000200595.chk nprocshared=4 mem=3GB #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 000200595 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 35 16 14 14 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 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 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 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 R45 R46 R47 R48 1 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 22 23 23 24 22 10 12 4 6 9 10 11 18 19 7 14 10 15 11 12 25 26 13 27 28 29 30 31 32 20 21 16 33 17 34 17 35 36 37 38 39 40 41 42 22 43 23 44 24 24 45 46 1.7283 1.3493 1.4773 1.3911 1.4099 1.476 1.3586 1.5009 1.4932 1.494 1.4361 1.4099 1.4521 1.4023 1.5372 1.5229 1.1108 1.1099 1.512 1.1211 1.1164 1.1108 1.1126 1.1023 1.1031 1.4016 1.403 1.384 1.0846 1.3855 1.0892 1.4202 1.0911 1.0878 1.0995 1.102 1.1022 1.1019 1.1023 1.0993 1.3961 1.0889 1.3974 1.0926 1.3958 1.3991 1.0903 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 10 4 4 6 3 11 11 18 3 3 7 6 6 10 11 11 11 12 12 25 3 3 3 13 13 27 2 2 4 5 5 5 8 8 29 2 2 2 8 8 31 9 9 20 6 6 16 7 7 17 14 14 17 15 15 16 5 5 5 37 37 38 5 5 5 40 40 41 13 13 22 13 13 23 1 1 20 21 21 24 22 22 23 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 6 9 9 10 18 19 19 7 14 14 10 15 15 12 25 26 25 26 26 13 27 28 27 28 28 4 7 7 8 29 30 29 30 30 8 31 32 31 32 32 20 21 21 16 33 33 17 34 34 17 35 35 16 36 36 37 38 39 38 39 39 40 41 42 41 42 42 22 43 43 23 44 44 20 24 24 24 45 45 23 46 46 115.8495 110.6453 118.4636 126.0636 106.4282 111.165 110.3402 110.1223 106.8758 131.7736 121.2157 104.1054 120.2537 135.6399 110.7759 109.9847 110.9022 110.5667 109.712 104.7452 113.0557 108.5629 107.3717 109.6084 111.5675 106.4096 126.1922 122.3115 111.4937 108.7226 113.2442 108.4711 110.3432 109.3031 106.6715 102.2923 108.2048 107.9051 113.7592 113.8569 110.2299 119.7571 120.1526 120.086 117.0711 120.8687 122.0577 118.1625 119.8403 121.9972 122.0492 119.6233 118.3272 121.2448 120.1287 118.6264 115.0134 108.8231 109.1428 108.3589 108.2916 106.9128 109.0026 108.8697 115.0926 106.7762 108.5857 108.199 118.4698 121.19 120.3401 120.2264 119.6423 120.1293 118.6985 118.897 122.4045 120.4454 119.8732 119.6814 118.3673 120.7686 120.864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 6 9 4 4 9 9 4 4 4 6 6 6 3 3 18 18 18 19 19 19 11 11 11 19 19 19 11 11 11 18 18 18 3 3 14 14 3 3 7 7 6 6 15 15 6 6 10 10 12 12 12 25 25 25 26 26 26 11 11 11 25 25 25 26 26 26 3 3 27 27 28 28 9 9 21 21 9 9 20 20 6 6 33 33 7 7 34 34 14 14 35 35 13 13 43 43 13 13 44 44 1 1 20 20 21 21 45 45 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 12 12 12 4 4 6 6 6 6 9 9 9 9 9 9 10 10 11 11 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 7 7 7 7 14 14 14 14 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 7 8 31 32 10 10 7 14 7 14 13 27 28 13 27 28 2 7 8 29 30 8 29 30 37 38 39 37 38 39 40 41 42 40 41 42 10 15 10 15 16 33 16 33 2 4 2 4 17 34 17 34 5 29 30 5 29 30 5 29 30 2 31 32 2 31 32 2 31 32 20 21 20 21 20 21 22 43 22 43 23 44 23 44 17 35 17 35 16 36 16 36 15 36 15 36 1 24 1 24 24 45 24 45 23 46 23 46 22 46 22 46 0.5305 -178.8358 -179.7299 -59.3498 59.9114 -6.6583 -163.5618 6.7897 -177.514 161.5366 -22.7671 91.2774 -30.5707 -145.2353 -61.7146 176.4373 61.7727 -175.4935 3.9309 -77.0047 46.0244 164.2313 160.5176 -76.4534 41.7535 -62.4913 175.7559 59.4177 60.1123 -61.6405 -177.9787 -61.8976 -178.0214 60.3437 175.0147 58.8908 -62.744 -4.0851 175.6037 179.6671 -0.6441 -174.8805 5.6967 0.3028 -179.12 179.5761 0.1257 -0.0395 -179.4899 0.514 -179.4913 -179.9176 0.0771 -171.7635 63.4805 -53.5237 -49.2312 -173.9872 69.0086 66.1599 -58.5961 -175.6003 -168.0847 75.4746 -51.9544 69.7224 -46.7184 -174.1474 -45.3146 -161.7554 70.8156 120.227 -60.5237 -118.514 60.7353 -0.9146 178.3347 179.1146 -0.9393 -0.1352 179.8109 -179.3348 1.1788 -0.088 -179.5744 0.1415 -179.6427 179.5569 -0.2273 -0.0778 179.7982 179.9277 -0.1964 -0.2618 179.8604 179.5251 -0.3527 -179.8568 0.2118 0.1966 -179.7348 0.2445 -179.7066 179.7283 -0.2227 -179.9911 -0.1165 -0.0598 179.8148 -0.1704 179.9552 179.7808 -0.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 276 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 46 46 46 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= 18528 NPrTT= 93234 LenC2= 14617 LenP2D= 44591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.89D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00273 0.00375 0.00433 0.00460 0.00557 0.00649 0.00683 0.00749 0.01477 0.01634 0.01665 0.01747 0.01881 0.01977 0.02039 0.02060 0.02060 0.02072 0.02083 0.02106 0.02110 0.02111 0.02125 0.02134 0.02142 0.02150 0.02170 0.02193 0.02278 0.03727 0.04019 0.04256 0.04823 0.04926 0.05391 0.05410 0.05592 0.06430 0.06856 0.06875 0.07272 0.07291 0.08088 0.09391 0.10178 0.11147 0.12026 0.12875 0.13339 0.13491 0.15365 0.15921 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16016 0.16027 0.16046 0.16207 0.16313 0.18337 0.19122 0.19660 0.21869 0.22008 0.22035 0.22175 0.22653 0.22884 0.23484 0.24005 0.24263 0.24566 0.24759 0.24991 0.25003 0.25171 0.25437 0.26861 0.28404 0.29305 0.30896 0.31364 0.31612 0.31968 0.32383 0.32540 0.32552 0.32595 0.33105 0.33340 0.33365 0.33416 0.33447 0.33472 0.33547 0.33743 0.33998 0.34123 0.34518 0.34659 0.34692 0.34781 0.34874 0.34921 0.34958 0.35058 0.35214 0.35533 0.36277 0.36403 0.37445 0.41482 0.41756 0.41765 0.41819 0.42111 0.44139 0.44516 0.45445 0.46081 0.46265 0.47001 0.47132 0.49858 0.51618 0.55258 RFO step: Lambda=-9.66853775D-08. 1 2 3 0.00145216 0.00000107 0.00000000 0.00000058 0.00000004 0.00000004 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 R45 R46 R47 R48 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 A80 A81 A82 A83 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 3.45382 2.60493 2.81032 2.67457 2.62754 2.75961 2.56469 2.80104 2.79189 2.79279 2.71566 2.67815 2.72561 2.67776 2.91785 2.88842 2.08796 2.08864 2.89209 2.08710 2.09115 2.12455 2.09433 2.09312 2.09389 2.67520 2.67870 2.65896 2.06817 2.65827 2.06801 2.70311 2.07099 2.06956 2.11870 2.08710 2.08375 2.08776 2.08765 2.11800 2.66090 2.07035 2.66660 2.06971 2.65789 2.67481 2.06971 2.06665 2.01969 1.94837 2.08064 2.25344 1.82905 1.97722 1.94693 1.94716 1.86322 2.29643 2.12351 1.82158 2.10059 2.36101 1.93625 1.90105 1.93745 1.91963 1.89035 1.87828 1.99066 1.84512 1.90860 1.92097 1.91851 1.87549 2.15290 2.16784 1.96243 1.97231 1.94693 1.87100 1.90629 1.90064 1.86265 1.86360 1.89690 1.89565 1.96019 1.95988 1.88588 2.09137 2.10541 2.08607 2.04225 2.12724 2.11362 2.06162 2.10285 2.11871 2.12694 2.07922 2.07702 2.11144 2.09290 2.07885 1.97342 1.90722 1.92866 1.88537 1.88768 1.87868 1.91505 1.91321 1.98046 1.88469 1.88481 1.88299 2.07937 2.10701 2.09681 2.09832 2.08268 2.10217 2.07258 2.07690 2.13368 2.10746 2.09612 2.07960 2.06146 2.10622 2.11550 0.01214 -3.12459 3.11652 -1.04842 0.99934 -0.01378 -3.11771 0.01565 -3.13375 3.11488 -0.03452 1.79719 -0.31568 -2.33005 -1.29928 2.87103 0.85666 -3.13082 0.00642 -1.13024 1.02562 3.05881 2.93841 -1.18892 0.84428 -1.05117 3.13159 1.06749 1.16324 -0.93718 -3.00128 -0.99227 -3.05920 1.11768 3.06012 0.99320 -1.11311 -0.01083 3.12720 3.13763 -0.00752 -3.12571 0.02886 0.00709 -3.12152 3.13987 0.00266 0.00264 -3.13456 0.00276 -3.14001 3.13945 -0.00332 -2.99179 1.11328 -0.91473 -0.87643 -3.05454 1.20063 1.18862 -0.98949 -3.01750 -3.06642 1.13917 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0.00024 0.00000 0.00027 0.00003 0.00002 0.00013 -0.00003 0.00008 -0.00013 -0.00022 0.00017 0.00007 -0.00003 0.00006 -0.00036 -0.00027 0.00027 0.00030 0.00037 0.00041 0.00044 0.00050 0.00031 0.00035 0.00041 0.00039 0.00048 0.00045 0.00023 0.00031 0.00028 0.00034 0.00042 0.00040 0.00151 0.00140 0.00166 0.00155 0.00151 0.00140 -0.00006 -0.00018 0.00004 -0.00008 0.00009 -0.00006 -0.00002 -0.00017 0.00002 0.00004 -0.00009 -0.00006 0.00002 0.00006 -0.00007 -0.00003 -0.00001 -0.00005 -0.00004 -0.00008 -0.00004 -0.00001 0.00007 0.00011 -0.00003 -0.00001 0.00013 0.00014 0.00000 0.00004 -0.00004 0.00000 0.00006 0.00002 0.00004 0.00000 3.45409 2.60499 2.81028 2.67477 2.62753 2.75952 2.56464 2.80086 2.79189 2.79276 2.71568 2.67814 2.72564 2.67770 2.91790 2.88846 2.08799 2.08866 2.89208 2.08715 2.09118 2.12452 2.09436 2.09309 2.09391 2.67531 2.67858 2.65893 2.06815 2.65825 2.06801 2.70307 2.07099 2.06955 2.11863 2.08712 2.08378 2.08780 2.08765 2.11795 2.66080 2.07029 2.66661 2.06971 2.65785 2.67480 2.06971 2.06661 2.01970 1.94837 2.08045 2.25359 1.82897 1.97740 1.94697 1.94742 1.86323 2.29646 2.12347 1.82156 2.10059 2.36103 1.93622 1.90117 1.93742 1.91968 1.89034 1.87816 1.99077 1.84517 1.90858 1.92100 1.91843 1.87539 2.15293 2.16773 1.96252 1.97227 1.94701 1.87106 1.90614 1.90068 1.86265 1.86359 1.89684 1.89573 1.96019 1.95982 1.88593 2.09119 2.10560 2.08606 2.04228 2.12723 2.11360 2.06165 2.10281 2.11872 2.12695 2.07919 2.07703 2.11141 2.09290 2.07888 1.97356 1.90719 1.92871 1.88529 1.88762 1.87864 1.91512 1.91323 1.98054 1.88461 1.88473 1.88297 2.07922 2.10706 2.09691 2.09839 2.08273 2.10205 2.07243 2.07681 2.13392 2.10747 2.09606 2.07966 2.06131 2.10632 2.11555 0.01122 -3.12562 3.11736 -1.04762 1.00021 -0.01372 -3.11687 0.01546 -3.13398 3.11379 -0.03565 1.79704 -0.31597 -2.33025 -1.29848 2.87170 0.85742 -3.13080 0.00653 -1.12966 1.02604 3.05931 2.93847 -1.18902 0.84425 -1.05139 3.13140 1.06734 1.16343 -0.93697 -3.00103 -0.99169 -3.05857 1.11827 3.06024 0.99335 -1.11299 -0.01059 3.12720 3.13790 -0.00749 -3.12570 0.02898 0.00706 -3.12144 3.13974 0.00244 0.00281 -3.13449 0.00274 -3.13995 3.13910 -0.00359 -2.99152 1.11359 -0.91436 -0.87603 -3.05411 1.20113 1.18893 -0.98915 -3.01710 -3.06603 1.13965 -0.99008 1.11260 -0.96491 -3.09464 -0.93560 -3.01311 1.14035 2.40901 -0.76071 -1.80385 1.30960 0.25845 -2.91128 3.10997 -0.03276 -0.00381 3.13665 -3.11364 0.03438 -0.00010 -3.13526 -0.00227 -3.13895 3.12635 -0.01034 0.00199 3.13989 -3.13850 -0.00060 -0.00226 -3.14019 3.13443 -0.00350 3.13911 0.00457 -0.00135 -3.13589 0.00344 -3.13917 3.13854 -0.00407 -3.13581 0.00210 -0.00129 3.13662 -0.00275 -3.14063 3.13985 0.00197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000014 0.007411 0.001452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.574308e-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 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 3 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 22 23 23 24 22 10 12 4 6 9 10 11 18 19 7 14 10 15 11 12 25 26 13 27 28 29 30 31 32 20 21 16 33 17 34 17 35 36 37 38 39 40 41 42 22 43 23 44 24 24 45 46 1.8277 1.3785 1.4872 1.4153 1.3904 1.4603 1.3572 1.4822 1.4774 1.4779 1.4371 1.4172 1.4423 1.417 1.5441 1.5285 1.1049 1.1053 1.5304 1.1044 1.1066 1.1243 1.1083 1.1076 1.108 1.4157 1.4175 1.4071 1.0944 1.4067 1.0943 1.4304 1.0959 1.0952 1.1212 1.1044 1.1027 1.1048 1.1047 1.1208 1.4081 1.0956 1.4111 1.0952 1.4065 1.4154 1.0952 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 A80 A81 A82 A83 10 4 4 6 3 11 11 18 3 3 7 6 6 10 11 11 11 12 12 25 3 3 3 13 13 27 2 2 4 5 5 5 8 8 29 2 2 2 8 8 31 9 9 20 6 6 16 7 7 17 14 14 17 15 15 16 5 5 5 37 37 38 5 5 5 40 40 41 13 13 22 13 13 23 1 1 20 21 21 24 22 22 23 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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107.8875 119.1391 120.7226 120.1383 120.2247 119.329 120.4452 118.75 118.9977 122.2511 120.7484 120.0991 119.1525 118.1132 120.6773 121.2091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 10 10 10 6 9 4 4 9 9 4 4 4 6 6 6 3 3 18 18 18 19 19 19 11 11 11 19 19 19 11 11 11 18 18 18 3 3 14 14 3 3 7 7 6 6 15 15 6 6 10 10 12 12 12 25 25 25 26 26 26 11 11 11 25 25 25 26 26 26 3 3 27 27 28 28 9 9 21 21 9 9 20 20 6 6 33 33 7 7 34 34 14 14 35 35 13 13 43 43 13 13 44 44 1 1 20 20 21 21 45 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 12 12 12 4 4 6 6 6 6 9 9 9 9 9 9 10 10 11 11 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 7 7 7 7 14 14 14 14 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 7 8 31 32 10 10 7 14 7 14 13 27 28 13 27 28 2 7 8 29 30 8 29 30 37 38 39 37 38 39 40 41 42 40 41 42 10 15 10 15 16 33 16 33 2 4 2 4 17 34 17 34 5 29 30 5 29 30 5 29 30 2 31 32 2 31 32 2 31 32 20 21 20 21 20 21 22 43 22 43 23 44 23 44 17 35 17 35 16 36 16 36 15 36 15 36 1 24 1 24 24 45 24 45 23 46 23 46 22 46 22 0.6957 -179.0259 178.5634 -60.0702 57.2579 -0.7893 -178.6317 0.8967 -179.5507 178.4694 -1.978 102.9716 -18.0871 -133.5023 -74.4432 164.4981 49.0829 -179.3828 0.3681 -64.7577 58.7637 175.257 168.3587 -68.1199 48.3734 -60.2279 179.4268 61.1625 66.6489 -53.6965 -171.9607 -56.853 -175.279 64.0386 175.332 56.906 -63.7764 -0.6204 179.1756 179.7729 -0.4311 -179.0903 1.6533 0.4063 -178.8501 179.9011 0.1527 0.1513 -179.5971 0.1583 -179.9094 179.8774 -0.1902 -171.4171 63.7863 -52.4101 -50.2159 -175.0125 68.7911 68.1027 -56.6939 -172.8903 -175.6931 65.2698 -56.7534 63.7341 -55.303 -177.3262 -53.6257 -172.6627 65.314 137.94 -43.6659 -103.4482 74.9459 14.7216 -166.8843 178.1915 -1.8669 -0.2205 179.7211 -178.4033 1.9735 -0.0043 -179.6275 -0.1309 -179.8513 179.1316 -0.5887 0.1128 179.8991 -179.819 -0.0326 -0.1287 -179.9168 179.592 -0.1961 179.8603 0.2626 -0.0816 -179.6793 0.1987 -179.8605 179.8176 -0.2415 -179.6684 0.1182 -0.0717 179.7149 -0.1605 -179.9459 179.8981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 321.67579999999975 AuxInfo=1/0/N:18,19,17,16,23,8,21,24,15,14,11,12,20,9,13,22,7,6,10,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:46ClONN2NC3C3CCC3CCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;;s3;s2s4s7;s5s8;s2s8;s9;s6;s7;s14;s15s16;s5;s5;s13;s13;s1s20;s21;s22s23;s8;s8;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.111612 0.000000 6.181723 3.515535 0.000000 7.206329 2.414789 1.391064 0.000000 13.333126 4.802595 7.980561 6.624045 0.000000 6.257724 3.575409 1.409903 2.303453 8.345106 0.000000 7.447827 2.454318 2.285964 2.323790 7.243449 1.436061 0.000000 11.066442 2.336534 5.593371 4.277836 2.469137 5.880846 4.785504 0.000000 5.210536 4.822997 1.475957 2.463854 9.002004 2.572222 3.699860 6.715846 0.000000 7.906952 1.349278 2.202224 1.358588 6.069179 2.277552 1.452093 3.607365 3.573425 0.000000 12.081267 3.726345 6.636831 5.265060 1.500870 7.136660 6.165395 1.537182 7.596747 4.874702 0.000000 9.713051 1.477285 4.161912 2.805346 3.821386 4.640097 3.769163 1.522860 5.217111 2.396056 2.518479 0.000000 3.990963 5.454641 2.492494 3.311444 9.580538 3.182863 4.271158 7.316603 1.511998 4.259199 8.243841 5.874589 0.000000 5.786997 4.865543 2.573783 3.687653 9.665404 1.409939 2.479698 7.197803 3.251379 3.631434 8.500763 6.019822 3.613273 0.000000 8.134501 3.179899 3.613634 3.708734 7.684662 2.461257 1.402266 5.330342 4.969233 2.643209 6.811764 4.643628 5.412467 2.873318 0.000000 6.637127 5.215821 3.752422 4.633785 9.954190 2.383201 2.784073 7.522218 4.605975 4.194142 8.933290 6.552182 4.873973 1.384039 2.444963 0.000000 7.762658 4.534154 4.160717 4.648658 9.065977 2.779804 2.391632 6.715268 5.315398 3.818128 8.192069 5.979221 5.643225 2.453289 1.385501 1.420199 0.000000 14.154983 5.219476 8.506212 7.220708 1.493197 8.732679 7.543798 3.092717 9.651170 6.516168 2.469933 4.495956 10.367931 9.984462 7.805711 10.139736 9.150705 0.000000 14.227989 6.089868 9.045767 7.660860 1.493988 9.554416 8.544031 3.774273 9.928768 7.283948 2.458335 4.927843 10.474081 10.912710 9.083730 11.294452 10.468854 2.448786 0.000000 2.693198 6.697456 3.570495 4.604635 10.951092 3.938505 5.184895 8.655763 2.520736 5.449468 9.628348 7.229982 1.401567 3.868484 6.142159 5.054688 6.071000 11.713378 11.864449 0.000000 4.498736 5.179452 3.083097 3.370733 8.932086 3.759916 4.470635 6.791126 2.527016 4.207483 7.671753 5.444145 1.403035 4.426034 5.597817 5.522727 6.031743 9.863113 9.752320 2.429908 0.000000 1.728288 7.526052 4.732695 5.617710 11.633371 4.975608 6.086567 9.399162 3.793279 6.364928 10.378146 8.043406 2.403944 4.833113 6.927647 5.835387 6.803660 12.488788 12.506518 1.396083 2.770448 0.000000 3.989417 6.239374 4.393647 4.684973 9.787198 4.847095 5.506660 7.745721 3.812918 5.363252 8.624636 6.515183 2.428046 5.293015 6.461886 6.246425 6.774220 10.799954 10.556074 2.809142 1.397440 2.400256 0.000000 2.695657 7.355487 5.093698 5.680523 11.132508 5.384631 6.250759 9.023412 4.324625 6.356572 9.957512 7.762637 2.812702 5.483291 7.092820 6.400368 7.144502 12.099349 11.935840 2.446571 2.427275 1.395769 1.399081 0.000000 11.046154 2.662102 5.972500 4.703503 2.631642 6.132470 4.973289 1.110825 7.088812 3.927468 2.182666 2.177514 7.483218 7.394316 5.377905 7.623519 6.742791 3.407682 3.913939 8.786321 6.805042 9.388169 7.597298 8.883900 0.000000 11.518995 2.438420 5.829629 4.626225 2.781393 5.928008 4.712418 1.109943 7.086440 3.745048 2.193706 2.165945 7.797223 7.161500 5.035913 7.331078 6.402570 2.832083 4.223332 9.088138 7.415524 9.901807 8.418825 9.630293 1.758843 0.000000 5.867687 4.972996 2.118663 2.572177 8.703020 3.454966 4.368210 6.570842 1.121065 3.885933 7.245529 5.048187 2.163470 4.300579 5.724136 5.634636 6.234762 9.416194 9.500183 3.240185 2.838653 4.417806 4.151407 4.810559 7.036288 7.036764 0.000000 5.147068 5.587476 2.099709 3.299047 9.862557 2.872500 4.176221 7.558167 1.116411 4.293446 8.447215 6.072653 2.184840 3.154035 5.318035 4.527875 5.441747 10.409558 10.817740 2.624157 3.459734 4.016326 4.612179 4.849397 7.994486 7.822363 1.791732 0.000000 12.330202 4.017780 6.646263 5.316106 2.191418 7.229473 6.345219 2.187221 7.575616 5.045185 1.110779 2.802977 8.396872 8.591624 7.054200 9.081704 8.406860 2.673825 2.894585 9.779540 7.978312 10.643973 9.045488 10.344563 3.104963 2.532540 7.144507 8.333526 0.000000 11.746254 4.085207 6.639041 5.248618 2.132753 7.289359 6.456748 2.175212 7.426558 5.082239 1.112610 2.707589 7.955535 8.683100 7.246411 9.237656 8.609511 3.406613 2.549490 9.351536 7.265362 10.022919 8.144708 9.512636 2.574206 3.105391 6.980449 8.347210 1.783488 0.000000 9.148030 2.101195 4.094596 2.733713 4.227847 4.727565 4.051169 2.210637 4.930677 2.661295 2.944065 1.102334 5.368904 6.113266 5.049668 6.765670 6.323672 5.173390 5.139002 6.747555 4.734786 7.440407 5.713281 7.025784 2.493441 3.097433 4.696829 5.907063 3.386894 2.705156 0.000000 9.870473 2.097939 4.054038 2.744690 4.193846 4.718141 4.038278 2.212453 5.026838 2.661025 2.760055 1.103146 5.918858 6.101216 5.027114 6.747699 6.300507 4.725261 5.178824 7.274286 5.683887 8.223314 6.883570 8.083583 3.123018 2.628384 4.712252 5.776654 2.594445 2.973305 1.809157 0.000000 5.036615 5.749598 2.909859 4.219235 10.518122 2.175691 3.465473 8.055474 3.082463 4.449374 9.288124 6.784543 3.340949 1.084641 3.957924 2.164622 3.445199 10.889684 11.709620 3.257343 4.400948 4.274817 5.197968 5.159022 8.284514 8.083590 4.166952 2.702807 9.335730 9.394667 6.788661 6.782504 0.000000 9.103706 3.037486 4.445415 4.249925 7.086529 3.448537 2.161657 4.875201 5.856832 2.983266 6.386647 4.497392 6.302369 3.962506 1.089224 3.443416 2.169175 7.101631 8.533162 7.116214 6.328690 7.850356 7.158259 7.891414 4.836883 4.445863 6.512146 6.284325 6.695098 6.929545 5.022128 4.995331 5.047103 0.000000 6.652024 6.299224 4.689133 5.670687 11.017437 3.381792 3.874394 8.596128 5.359966 5.283699 10.016422 7.643007 5.520577 2.144493 3.414405 1.091070 2.162851 11.169666 12.369691 5.444247 6.255201 6.122669 6.850484 6.801613 8.674455 8.375980 6.429280 5.129743 10.159955 10.327078 7.845579 7.828407 2.499221 4.323499 0.000000 8.504709 5.303092 5.247572 5.687013 9.594059 3.866909 3.385996 7.343902 6.392899 4.759855 8.846599 6.776226 6.667648 3.418738 2.148445 2.163437 1.087767 9.572556 11.036214 7.014472 7.020612 7.660259 7.669683 7.982618 7.299693 6.928873 7.321684 6.483841 9.093231 9.335441 7.174625 7.148370 4.320809 2.508715 2.459076 0.000000 14.552317 5.648642 8.727985 7.462452 2.197027 9.037752 7.924426 3.637926 9.833554 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1.407062 2.469047 0.000000 8.764669 4.602148 4.170548 4.686193 9.380896 2.806289 2.421945 6.908597 5.348729 3.837671 8.381622 6.048430 5.882817 2.480121 1.406698 1.430427 0.000000 14.612667 5.331555 8.579628 7.224173 1.477407 8.888848 7.750845 3.056810 9.622520 6.643896 2.472089 4.494273 10.529021 10.189599 8.108945 10.430964 9.492077 0.000000 14.425503 6.202876 9.006211 7.590945 1.477880 9.611898 8.683249 3.826949 9.796261 7.369987 2.447554 4.954393 10.505012 11.002193 9.326726 11.483537 10.731837 2.443739 0.000000 2.792637 7.057073 3.704883 4.802243 11.120535 4.313238 5.620307 8.952554 2.549804 5.781027 9.704958 7.447565 1.415653 4.288974 6.678669 5.585107 6.647756 11.923718 11.879780 0.000000 4.627461 5.464380 3.003916 3.537262 9.210060 3.750759 4.593367 7.142566 2.561676 4.415621 7.881890 5.733765 1.417506 4.314551 5.732920 5.483735 6.097323 10.142472 9.957959 2.447667 0.000000 1.827680 8.007858 4.865213 5.867626 11.937817 5.377644 6.610763 9.839301 3.838425 6.788378 10.565492 8.375089 2.434760 5.261271 7.585489 6.428048 7.491577 12.835048 12.647182 1.408089 2.799806 0.000000 4.106579 6.670786 4.371183 4.908501 10.209510 4.950599 5.779769 8.253294 3.858115 5.692420 8.947218 6.921865 2.452419 5.287844 6.782072 6.345233 7.017055 11.225168 10.890113 2.825463 1.411104 2.420318 0.000000 2.794815 7.872619 5.164405 5.943613 11.555507 5.673075 6.708226 9.561080 4.378455 6.782459 10.257649 8.179143 2.848357 5.720112 7.658052 6.792047 7.681209 12.547806 12.224809 2.464675 2.457045 1.406495 1.415449 0.000000 11.808357 2.692775 6.010590 4.715795 2.699523 6.218998 5.072809 1.104899 7.158899 3.997653 2.170577 2.170609 7.812337 7.504817 5.505693 7.767339 6.897005 3.315637 4.024028 9.224281 7.242394 9.999323 8.235164 9.590159 0.000000 12.157715 2.582452 5.920068 4.648642 2.867795 6.097024 4.933056 1.105258 7.097041 3.890496 2.197568 2.149249 8.056954 7.370758 5.337532 7.610652 6.725819 2.831780 4.266299 9.435176 7.791521 10.408387 8.969299 10.232227 1.783708 0.000000 5.866640 4.867088 2.055766 2.482570 8.486887 3.384772 4.272110 6.431540 1.104446 3.783368 7.014046 4.913425 2.172962 4.256662 5.645177 5.602676 6.184599 9.207250 9.207197 3.163422 2.971823 4.384002 4.261546 4.854754 6.972364 6.859356 0.000000 5.244017 5.534718 2.104327 3.275824 9.755339 2.844506 4.119302 7.495226 1.106590 4.232983 8.307327 5.992542 2.172766 3.147854 5.272335 4.525333 5.418801 10.317668 10.624250 2.634328 3.457924 4.035720 4.619544 4.869117 7.988537 7.745239 1.782595 0.000000 12.393070 4.118734 6.625892 5.241522 2.164547 7.278594 6.465104 2.188872 7.414393 5.119793 1.124262 2.807104 8.359431 8.668679 7.261267 9.242897 8.628990 2.758641 2.802823 9.709552 8.096364 10.664057 9.244220 10.486773 3.097483 2.515302 6.817163 8.119912 0.000000 11.865780 4.096186 6.545284 5.139956 2.096869 7.242451 6.459694 2.172761 7.294204 5.076580 1.108269 2.703702 7.941810 8.647918 7.302178 9.259277 8.674148 3.399627 2.571534 9.320533 7.392484 10.082407 8.361683 9.684809 2.551954 3.098003 6.742587 8.176731 1.791435 0.000000 9.583333 2.119878 4.084246 2.717206 4.173946 4.747399 4.084370 2.201936 4.958726 2.701400 2.854315 1.107631 5.572445 6.141765 5.100569 6.821996 6.390948 5.095739 5.078106 6.982570 5.061206 7.783269 6.148400 7.456360 2.515955 3.091340 4.628565 5.884240 3.270390 2.573983 0.000000 10.059801 2.119267 4.043438 2.686330 4.213003 4.714039 4.058660 2.202033 4.926626 2.680149 2.786155 1.108041 5.964694 6.108077 5.077779 6.790237 6.363649 4.746177 5.168485 7.311525 5.869826 8.351849 7.147000 8.312224 3.109416 2.554457 4.479600 5.612210 2.601555 3.010321 1.793118 0.000000 5.581903 5.810574 2.920200 4.264623 10.658409 2.201068 3.491901 8.172892 3.098774 4.472191 9.348789 6.824654 3.356613 1.094429 3.991575 2.183694 3.474213 11.078665 11.766339 3.588131 4.194316 4.554438 5.046768 5.218946 8.401226 8.280818 4.170082 2.756338 9.389207 9.348071 6.825468 6.794126 0.000000 10.072459 3.094196 4.454916 4.272026 7.445336 3.470941 2.186061 5.083621 5.888327 2.997822 6.615183 4.569468 6.586378 3.991596 1.094343 3.468173 2.186360 7.463229 8.855975 7.671178 6.525505 8.553116 7.558916 8.530501 4.981879 4.802974 6.434218 6.237461 6.969889 7.037597 5.091313 5.075916 5.085904 0.000000 7.603570 6.371994 4.695429 5.712960 11.290015 3.406797 3.906564 8.774411 5.383757 5.306599 10.169501 7.706311 5.665127 2.163835 3.449468 1.095920 2.183434 11.486850 12.574229 5.966804 6.167467 6.705937 6.886195 7.149369 8.831598 8.672369 6.405694 5.134529 10.331407 10.352728 7.905270 7.873734 2.505989 4.359942 0.000000 9.612198 5.373362 5.264737 5.728334 9.958749 3.901074 3.421107 7.555865 6.435552 4.783191 9.069022 6.852929 6.926393 3.457302 2.171349 2.183962 1.095166 9.964719 11.356021 7.633490 7.101586 8.413839 7.942670 8.577238 7.465047 7.284498 7.278472 6.468464 9.357930 9.426404 7.248919 7.223866 4.360072 2.522958 2.494589 0.000000 14.771080 5.636858 8.681840 7.345955 2.176659 9.054336 7.990217 3.496941 9.657062 6.863551 2.790424 4.746301 10.677446 10.356489 8.413501 10.653268 9.776463 1.121170 2.807193 12.041650 10.421467 13.031817 11.575099 12.850081 4.038088 3.131976 9.171354 10.274817 2.604211 3.763003 5.437922 4.738231 11.207091 7.831898 11.705939 10.283543 0.000000 15.616602 6.313532 9.627013 8.271360 2.116559 9.900251 8.721709 4.037764 10.684391 7.652857 3.416764 5.518805 11.549172 11.184557 8.998042 11.368567 10.370746 1.104446 2.639753 12.951473 11.102456 13.825794 12.137026 13.482817 4.100415 3.834797 10.276926 11.397590 3.766364 4.204935 6.054414 5.830553 12.095081 8.283651 12.412699 10.780312 1.800857 0.000000 14.304189 4.740405 8.134175 6.839620 2.130702 8.286671 7.061345 2.726633 9.287118 6.086001 2.750376 4.185412 10.210848 9.526816 7.274087 9.651666 8.634133 1.102674 3.399971 11.603039 9.851038 12.531975 10.954653 12.268400 2.882702 2.220085 8.987167 9.947045 3.135461 3.759464 4.915530 4.547208 10.467148 6.553661 10.683999 9.037265 1.800937 1.781520 0.000000 13.925845 6.281213 8.851435 7.450466 2.122924 9.542695 8.705418 4.047340 9.546844 7.354851 2.674198 4.964722 10.121498 10.941743 9.441330 11.502738 10.832212 3.398212 1.104797 11.477410 9.477899 12.152400 10.314489 11.650225 4.145685 4.724435 8.933951 10.439988 3.154311 2.314512 4.843391 5.236403 11.652832 9.049120 12.593838 11.509223 3.822561 3.639660 4.229883 0.000000 15.430883 7.035780 9.990195 8.577049 2.121546 10.526476 9.526866 4.626564 10.829403 8.264677 3.401579 5.882912 11.515126 11.898562 10.068059 12.303378 11.473479 2.670234 1.104739 12.899629 10.921098 13.640118 11.814957 13.170683 4.660482 4.961310 10.272269 11.663455 3.813068 3.581838 6.027780 6.171210 12.700206 9.512151 13.385734 12.030667 3.145235 2.385816 3.646378 1.787378 0.000000 14.613122 6.579701 9.187764 7.784344 2.181696 9.874463 9.021284 4.278496 9.892076 7.674403 2.794892 5.262864 10.696355 11.274903 9.737360 11.822691 11.133111 2.789982 1.120796 12.039324 10.267604 12.873430 11.260523 12.546909 4.717399 4.607775 9.216269 10.657613 2.687040 2.985503 5.458536 5.240701 11.995810 9.322984 12.915347 11.796719 2.691214 3.069701 3.824839 1.800471 1.799235 0.000000 2.911864 7.508509 4.007073 5.207821 11.656163 4.552159 5.943855 9.455425 2.763885 6.188018 10.212292 7.933555 2.188398 4.365240 6.965091 5.661112 6.829761 12.375272 12.432051 1.095580 3.446934 2.175346 3.920929 3.450182 9.816482 9.846834 3.355454 2.394942 10.116063 9.901879 7.584445 7.677051 3.511421 7.999195 5.946662 7.798226 12.409476 13.431103 12.041018 12.092063 13.472626 12.517583 0.000000 5.722670 4.548097 2.743343 2.859539 8.155799 3.532341 4.058669 6.111047 2.757885 3.650574 6.856695 4.747834 2.174810 4.390643 5.236147 5.465063 5.827395 9.105420 8.924875 3.436924 1.095243 3.895034 2.181061 3.450123 6.172917 6.804861 3.002575 3.806980 7.138512 6.366326 4.024388 4.988686 4.535512 5.901080 6.286002 6.830112 9.428344 10.047448 8.820409 8.454922 9.870189 9.279283 4.349912 0.000000 4.965712 6.838449 5.049854 5.367398 10.052394 5.576670 6.198110 8.233332 4.737264 6.026940 8.883570 7.022307 3.445151 5.996921 7.130069 6.933019 7.449076 11.139485 10.687197 3.920704 2.177362 3.412957 1.095245 2.171045 8.090421 9.025539 5.063101 5.588128 9.294316 8.227272 6.154968 7.381712 5.885800 7.796114 7.502219 8.321225 11.578779 11.989275 10.894081 10.045869 11.556909 11.141238 5.016149 2.515345 0.000000 2.925435 8.815627 6.230823 6.975747 12.370736 6.679012 7.674174 10.444786 5.471993 7.770022 11.115448 9.107933 3.941933 6.654194 8.554456 7.638564 8.525685 13.410473 12.999384 3.452370 3.453061 2.178028 2.191738 1.093625 10.407569 11.154361 5.926755 5.939988 11.394146 10.491414 8.333550 9.293463 6.135338 9.403319 7.917606 9.365635 13.756646 14.314402 13.144002 12.370844 13.918061 13.358911 4.346692 4.361231 2.515748 0.000000 0.3373130 0.0773440 0.0658165 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= 266 266 266 266 266 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 18528 NPrTT= 93234 LenC2= 14383 LenP2D= 43719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.64D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 264 264 265 265 266 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1434.92023855789 -1434.99750644307 -0.077267885184 -1435.22119417271 -0.223687729640 -1434.37910690993 0.842087262783 -1435.21009861835 -0.830991708419 -1435.31505721220 -0.104958593854 -1435.31751507624 -0.002457864036 -1435.31778277981 -0.000267703570 -1435.31784123975 -0.000058459941 -1435.31784757671 -0.000006336958 -1435.31779257900 0.000054997711 -1435.31779782099 -0.000005241995 -1435.31779647555 0.000001345439 -1435.31779808898 -0.000001613430 -1435.31779810992 -0.000000020935 -1435.31779811195 -0.000000002034 -1435.31779811216 -0.000000000211 -1435.31779811215 0.000000000017 -1435.31779811 18 1.429873976872e+03 -7.408087825094e+03 2.520000356371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277938 IEndB= 277938 NGot= 402653184 MDV= 402477443 LenX= 402477443 LenY= 402391738 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.44194398e-01 -3.30661058e-01 -4.51397461e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 8 7 7 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 1 1 1 -0.045355141 0.005489145 0.001861656 0.006289516 -0.001659274 0.002397762 -0.014951944 0.003867846 0.009873705 0.023181506 -0.006242059 -0.000440444 0.006878263 -0.005698500 -0.018292931 0.007370272 -0.002696659 -0.008488965 -0.002837318 -0.016485287 -0.011950779 0.003213783 -0.003579233 -0.000451736 0.004452025 0.003742643 -0.015474911 -0.029492766 0.011379613 -0.001823934 0.002291450 -0.000977164 0.017234076 0.003247355 0.011217140 0.007926225 0.001410327 0.004747563 -0.008094858 -0.000385291 -0.013922737 -0.009610720 0.014353521 -0.003134067 0.003173159 -0.004597842 0.013296688 0.008237471 -0.007753992 0.010187036 0.004132757 -0.006514516 -0.001380011 0.016349742 -0.003854067 0.003167890 0.015699246 0.001889323 0.000596328 -0.001002627 0.010826174 -0.002364679 0.001027453 0.020837044 -0.003208450 -0.000146245 0.005733565 -0.005195602 0.005946745 -0.001700928 -0.004124281 0.005516351 0.000047027 -0.003266016 -0.004734765 -0.002926499 -0.002744971 -0.004203368 0.000394909 0.010086592 0.006802992 0.001751345 -0.004162737 0.004869134 0.002552184 0.001680701 -0.004491996 0.002194269 0.002471663 0.001412758 0.001156222 -0.003782454 -0.001550022 0.001258362 -0.002828088 -0.002674093 -0.006545904 0.000026232 -0.002533966 0.002710817 0.001682449 0.002146312 -0.003074542 0.001524526 0.000077158 0.000496090 0.004207714 0.002981090 0.002070806 -0.001747019 -0.011162410 0.001944498 -0.000377026 0.000654779 0.000111082 0.001117038 -0.000423807 -0.001608001 -0.001708958 -0.000601865 0.002254443 0.000780425 0.000401870 0.002014162 0.000718002 -0.010991545 -0.001850197 0.002341350 -0.003003178 0.001923287 0.000339141 -0.000843998 0.001107435 -0.002199802 0.002333837 -0.002512111 -0.001182651 0.001936887 0.045355141 0.008046045 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1435.33267771280 -1435.33275980002 -0.000082087221 -1435.33276051145 -0.000000711430 -1435.33287101511 -0.000110503657 -1435.33287366040 -0.000002645291 -1435.33287108708 0.000002573322 -1435.33287485957 -0.000003772495 -1435.33287501013 -0.000000150561 -1435.33287501103 -0.000000000899 -1435.33287501116 -0.000000000124 -1435.33287501119 -0.000000000034 -1435.33287501 11 1.429153512464e+03 -7.332362591192e+03 2.482447660878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277938 IEndB= 277938 NGot= 402653184 MDV= 402477443 LenX= 402477443 LenY= 402391738 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V -100.705160 -18.795249 -14.066772 -14.023290 -13.989189 -9.978863 -9.973174 -9.955653 -9.950153 -9.947273 -9.934536 -9.926360 -9.925158 -9.923800 -9.922033 -9.916654 -9.914202 -9.913501 -9.911739 -9.911282 -9.909530 -9.908054 -9.904164 -9.894598 -9.184186 -7.009904 -6.996248 -6.995907 -0.984541 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0.229402 0.232514 0.234307 0.240523 0.243098 0.254701 0.255669 0.258699 0.267247 0.269376 0.271640 0.277326 0.279029 0.286917 0.293466 0.296146 0.304810 0.310884 0.316766 0.319790 0.324543 0.326478 0.330550 0.337966 0.339004 0.344867 0.356383 0.360475 0.361745 0.365762 0.367472 0.369274 0.372778 0.379602 0.382312 0.388846 0.393100 0.397889 0.399128 0.402460 0.404213 0.408111 0.417985 0.424775 0.426575 0.441775 0.448181 0.452666 0.470546 0.475316 0.477075 0.484355 0.492604 0.496444 0.508570 0.511792 0.517158 0.519419 0.540896 0.553713 0.572682 0.591535 0.602974 0.605413 0.617991 0.622208 0.628983 0.632949 0.645701 0.652719 0.669637 0.679008 0.687373 0.695485 0.705550 0.732182 0.733025 0.756406 0.783976 0.789499 0.798910 0.814510 0.830440 0.849880 0.863111 0.865046 0.879675 0.891210 0.894343 0.915460 0.916599 0.929019 0.945717 0.947040 0.965318 0.968747 0.983815 0.993182 1.006851 1.008723 1.017840 1.020124 1.030140 1.039598 1.065329 1.071983 1.088889 1.095931 1.108448 1.129584 1.132784 1.142373 1.150625 1.159309 1.163159 1.186028 1.197504 1.207229 1.245138 1.261344 1.270295 1.278684 1.288180 1.320743 1.343932 1.407599 1.451488 1.461049 1.496425 1.516164 1.552332 1.803826 5.873508 5.905245 5.907538 8.803477 22.269800 22.299473 22.494482 22.504828 22.516991 22.542449 22.547085 22.575084 22.594944 22.600283 22.607968 22.617324 22.639805 22.663050 22.673960 22.680641 22.705015 22.763666 22.788081 31.502775 31.530755 31.550727 41.561584 217.704719 137.016893 29.116050 22.045391 22.047735 22.050145 15.953875 15.956493 15.956828 15.958844 15.953250 15.955479 15.953902 15.954997 15.955863 15.958945 15.954589 15.951528 15.955220 15.955327 15.956598 15.957716 15.957713 15.956385 15.956301 21.398070 20.479114 20.497480 20.497518 2.320476 2.117020 1.744450 1.810831 1.978847 1.602119 2.204510 1.544207 1.701660 1.679739 1.715530 1.956778 1.647760 1.417030 1.677257 1.592700 1.557639 1.489385 1.605804 1.721910 1.365293 1.467781 1.395658 1.240887 1.446957 1.474346 1.013236 1.449267 1.280141 1.286214 1.280103 1.373582 1.320098 1.158629 1.348250 1.446923 1.446812 1.233560 1.262814 1.158355 1.413190 1.163620 1.074501 1.460696 1.420765 1.343537 1.345187 1.396680 1.330354 1.304419 1.511005 1.653121 1.749567 1.658349 1.442272 2.357196 1.951188 1.210261 1.452846 1.623836 1.366906 1.848366 1.656087 1.591428 1.453115 1.486973 1.949393 2.307269 1.953018 2.240636 1.771974 1.267959 1.366361 1.230644 1.345954 1.605794 1.318031 1.306877 1.262242 1.701558 1.400140 1.275537 1.232758 1.262198 1.243716 1.243027 1.248036 1.249511 1.250697 1.164734 1.373375 1.247347 1.415470 1.257091 1.666217 1.700121 1.050765 1.428842 1.387483 1.366841 1.409199 1.542076 1.219663 1.615822 1.537156 1.577779 1.243627 1.480290 1.404215 1.462148 1.658508 1.463830 1.371331 1.519874 1.596005 1.378326 1.294124 1.303596 1.243088 1.887099 1.779356 1.586603 1.490413 1.501491 1.607559 1.445943 1.507267 1.612468 1.488349 1.919717 1.840213 1.608294 1.896453 2.084083 1.852851 1.948787 1.696238 1.772866 2.039560 1.715592 1.921888 2.065154 1.865544 1.892233 1.618533 2.053317 2.009478 2.197157 1.816932 2.036333 1.863046 2.534724 2.138450 2.066514 2.132583 1.848234 1.821000 2.334995 2.230839 2.202912 2.108786 2.551706 1.970339 2.263035 2.093702 2.702261 1.885910 2.300438 2.587453 2.649753 2.436663 2.122336 2.763790 2.276754 2.297593 2.491278 2.300904 2.905279 2.806870 2.504147 2.652890 2.412064 2.421996 2.666942 2.351478 2.457408 2.717392 2.866793 2.803431 2.639203 2.798180 2.920189 2.747232 2.943499 2.787774 2.994649 2.923525 2.971847 2.938903 2.981417 2.960639 3.054877 2.915700 2.841460 2.731191 2.622952 2.553353 3.138837 2.871057 2.796138 2.837220 2.667464 2.787213 2.720100 2.820921 2.617918 2.628707 2.730665 2.830382 2.863755 2.634998 2.785716 2.928323 2.734523 2.687755 2.758532 2.873275 2.865098 2.883584 3.300797 3.038683 3.289197 3.642517 3.716268 3.918958 5.373575 16.519182 16.516054 16.579951 34.858490 57.409655 57.409492 57.401611 57.408534 57.408442 57.409070 57.393004 57.401934 57.397455 57.401842 57.400043 57.404324 57.389872 57.385717 57.394167 57.395961 57.394416 57.382999 57.383303 80.091136 80.072042 80.047590 105.842078 561.917654 1.429153512464D+03 PT5760.600S Sun Nov 5 00:32:18 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl O N N 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 H H H -0.022046 -0.238372 -0.185484 -0.113578 -0.088915 0.339522 0.019797 -0.401137 -0.580521 0.099138 -0.360793 -0.289634 0.538257 -0.329572 -0.354295 -0.209669 -0.245770 -0.630519 -0.629745 -0.426570 -0.383390 -0.120723 -0.196137 -0.241661 0.237305 0.220900 0.251301 0.223168 0.190638 0.206094 0.223972 0.221544 0.242185 0.257973 0.227085 0.229394 0.195883 0.227302 0.230330 0.228977 0.224099 0.196150 0.258744 0.265577 0.235249 0.257947 0.00000 -9.97886 -9.97317 -9.95565 -9.95015 -9.94727 -9.93454 -9.92636 -9.92516 -9.92380 -9.92203 -9.91665 -9.91420 -9.91350 -9.91174 -9.91128 -9.90953 -9.90805 -9.90416 -9.89460 -9.18419 -7.00990 -6.99625 -6.99591 -0.98454 -0.94826 -0.83488 -0.81612 -0.78644 -0.77918 -0.76032 -0.71643 -0.70740 -0.69257 -0.68171 -0.67158 -0.64048 -0.63478 -0.61961 -0.57512 -0.56521 -0.56173 -0.55143 -0.53680 -0.51607 -0.51349 -0.48122 -0.47397 -0.46436 -0.44612 -0.43977 -0.43266 -0.42184 -0.42017 -0.41125 -0.41039 -0.40196 -0.39866 -0.39358 -0.38993 -0.38613 -0.37755 -0.37490 -0.35695 -0.35151 -0.34991 -0.34243 -0.33071 -0.32727 -0.32381 -0.32295 -0.31828 -0.31283 -0.30782 -0.30355 -0.29534 -0.29440 -0.29069 -0.28251 -0.27118 -0.24842 -0.24171 -0.23488 -0.22529 -0.21842 -0.17783 -0.16009 -0.06019 -0.05552 -0.05314 -0.02309 -0.01596 0.02402 0.04087 0.06975 0.07314 0.08211 0.08468 0.09725 0.09916 0.10084 0.10578 0.11050 0.11339 0.11650 0.12356 0.12876 0.13095 0.13726 0.13974 0.14270 0.14595 0.14789 0.15028 0.15829 0.16446 0.16679 0.17075 0.17883 0.18181 0.18737 0.19553 0.19661 0.20035 0.20600 0.21157 0.21874 0.22549 0.22940 0.23251 0.23431 0.24052 0.24310 0.25470 0.25567 0.25870 0.26725 0.26938 0.27164 0.27733 0.27903 0.28692 0.29347 0.29615 0.30481 0.31088 0.31677 0.31979 0.32454 0.32648 0.33055 0.33797 0.33900 0.34487 0.35638 0.36048 0.36174 0.36576 0.36747 0.36927 0.37278 0.37960 0.38231 0.38885 0.39310 0.39789 0.39913 0.40246 0.40421 0.40811 0.41798 0.42477 0.42657 0.44178 0.44818 0.45267 0.47055 0.47532 0.47708 0.48436 0.49260 0.49644 0.50857 0.51179 0.51716 0.51942 0.54090 0.55371 0.57268 0.59154 0.60297 0.60541 0.61799 0.62221 0.62898 0.63295 0.64570 0.65272 0.66964 0.67901 0.68737 0.69548 0.70555 0.73218 0.73302 0.75641 0.78398 0.78950 0.79891 0.81451 0.83044 0.84988 0.86311 0.86505 0.87968 0.89121 0.89434 0.91546 0.91660 0.92902 0.94572 0.94704 0.96532 0.96875 0.98381 0.99318 1.00685 1.00872 1.01784 1.02012 1.03014 1.03960 1.06533 1.07198 1.08889 1.09593 1.10845 1.12958 1.13278 1.14237 1.15063 1.15931 1.16316 1.18603 1.19750 1.20723 1.24514 1.26134 1.27030 1.27868 1.28818 1.32074 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-1.52704 -1.28252 0.66548 0.11027 0.14739 0.03613 -0.00023 0.09044 -0.05934 -0.28205 -0.08580 0.06485 0.01579 -0.10245 0.02897 -0.08896 0.00873 -0.00307 -0.00498 -0.04291 -0.07983 -0.04023 0.04913 0.01355 0.01042 -0.01444 0.00536 -0.06262 -0.01241 0.01550 -0.00075 0.00178 0.00241 -0.05763 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22402 0.97458 1.01042 1.08741 0.92974 1.78321 1.80255 1.80178 0.22886 0.22773 0.22755 0.67432 0.91637 0.90919 0.59508 0.97702 0.95279 1.13233 0.85934 0.94711 0.89513 1.00671 1.15679 1.26849 0.20818 0.34610 0.43557 1.15919 0.83099 0.82097 0.74145 0.91740 1.01265 1.13125 0.08799 0.18359 0.32619 1.15997 0.83007 0.89553 0.82929 0.80554 1.06785 0.96975 -0.00218 0.26451 0.28688 1.15941 0.83092 0.83373 0.73304 0.89377 0.89210 1.21925 0.06844 0.03241 0.41654 1.17432 0.81392 0.76225 0.31550 0.94987 0.82412 0.82671 -0.13375 -0.00375 0.12136 1.17424 0.81385 0.74616 0.48281 0.87930 0.90520 0.86375 -0.07315 0.02220 0.15402 1.17425 0.81417 0.72482 0.61935 0.85003 0.90131 0.92546 0.07226 0.14589 0.18838 1.17425 0.81417 0.72987 0.70742 0.89245 0.88569 0.88666 0.15936 0.16697 0.14248 1.17431 0.81399 0.77560 0.25197 0.80496 0.89410 0.85938 0.00759 0.13356 0.18290 1.17436 0.81422 0.73106 0.62147 0.80644 0.91489 0.89819 0.03335 0.14733 0.19080 1.17442 0.81413 0.74603 0.63147 0.85004 0.78612 0.94162 0.05771 0.09689 0.17120 1.17442 0.81400 0.76024 0.37787 0.89754 0.80728 0.87195 -0.20744 0.09760 -0.10073 1.17433 0.81414 0.74896 0.51726 0.91553 0.88528 0.83067 0.14550 0.08858 0.22341 1.17439 0.81404 0.75324 0.54866 0.93731 0.87279 0.79846 0.15679 0.09263 0.19987 1.17443 0.81416 0.75647 0.52792 0.92077 0.88056 0.79387 0.08364 0.07786 0.17083 1.17439 0.81419 0.75211 0.52697 0.89340 0.89919 0.81668 -0.02806 0.17551 0.22337 1.17429 0.81435 0.73341 0.69255 0.90678 0.84759 0.92152 0.19251 0.13264 0.21037 1.17431 0.81432 0.73456 0.68178 0.90540 0.83945 0.92615 0.19699 0.12966 0.21184 1.17435 0.81402 0.74865 0.55268 0.90547 0.82843 0.89270 0.08595 0.21006 0.21190 1.17437 0.81405 0.75183 0.55918 0.94191 0.80546 0.87021 0.20335 0.16304 0.08862 1.17452 0.81396 0.75205 0.63799 0.75380 0.86565 0.90911 -0.02780 0.15775 0.03280 1.17442 0.81413 0.75741 0.51993 0.90175 0.80960 0.89081 -0.02873 0.18780 0.17126 1.17438 0.81411 0.75365 0.53380 0.91994 0.82421 0.87143 0.06775 0.19592 0.08653 0.50985 0.25879 0.51328 0.26532 0.50642 0.23200 0.51216 0.26075 0.50999 0.31716 0.51600 0.27781 0.51353 0.26951 0.51272 0.27151 0.51423 0.24031 0.51350 0.23142 0.51553 0.25987 0.51553 0.25854 0.50808 0.30740 0.51319 0.26624 0.51540 0.24679 0.51375 0.26135 0.51322 0.26368 0.50865 0.30522 0.51167 0.23077 0.51229 0.22469 0.51469 0.25107 0.51125 0.23036 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 42 43 44 45 46 Cl O N N 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 H H H -0.066452 -0.255766 -0.211665 -0.107220 -0.079606 0.349453 0.031610 -0.415917 -0.559317 0.101651 -0.332118 -0.269629 0.507254 -0.343679 -0.348186 -0.200518 -0.247749 -0.626001 -0.614462 -0.424221 -0.372032 -0.069825 -0.198378 -0.241708 0.231355 0.221409 0.261580 0.227085 0.172842 0.206183 0.216960 0.215772 0.245459 0.255074 0.224594 0.225935 0.184514 0.220569 0.237804 0.224903 0.223096 0.186129 0.257557 0.263025 0.234247 0.258388 0.00000 6.49363015e-01 -1.71261140e-01 -3.12997789e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6505 -0.4353 -0.7956 1.8832 -148.1623 -144.1256 -146.8298 -8.6741 -5.9056 -1.7738 -1.7897 2.2470 -0.4572 -8.6741 -5.9056 -1.7738 296.4205 108.0681 29.9011 36.7589 61.4308 -11.7633 3.6020 19.0896 56.2365 27.5695 -16448.4188 -3696.0452 -687.4991 -936.8285 -477.5394 -638.3165 -132.2996 -192.2471 -187.8289 -3330.3361 -2895.5495 -719.5993 -145.5594 -164.0487 -122.0913 0 -1435.332875 6.447E-9 2.938E-5 -1.3306287,1.6705588,-0.3399301,-6.4490121,-4.3906518,-1.3187709 C01 [X(C19H22Cl1N3O1)] 0.649363 -0.1712611 -0.3129978 @ -0.000028688 -0.000002796 -0.000007065 -0.000011321 0.000004288 -0.000023180 -0.000071867 0.000058923 -0.000012765 0.000058095 -0.000009333 0.000000423 -0.000012465 0.000027804 -0.000033033 -0.000019914 -0.000028696 -0.000019174 0.000028430 0.000049404 0.000064648 0.000008146 -0.000020714 -0.000016090 0.000019817 -0.000027472 0.000051492 0.000005947 -0.000062582 -0.000031187 0.000071204 -0.000029804 0.000002390 -0.000041920 -0.000014056 0.000003973 0.000073446 -0.000027135 0.000072444 0.000005877 0.000047496 0.000012550 -0.000044244 -0.000006362 -0.000017165 0.000010751 -0.000027870 -0.000015406 0.000008212 0.000002410 0.000001190 -0.000027283 -0.000018142 -0.000045587 -0.000015719 0.000022126 -0.000035995 -0.000104182 0.000001942 -0.000068187 -0.000040167 0.000029472 -0.000040651 0.000138486 0.000010357 0.000039021 0.000005473 0.000000815 0.000000102 -0.000068571 -0.000016548 0.000005604 -0.000001016 0.000026679 0.000015632 0.000009460 0.000016945 0.000006934 -0.000000695 -0.000006234 -0.000020815 -0.000002527 0.000003846 -0.000011036 -0.000012876 0.000011411 0.000016734 -0.000010529 -0.000014811 -0.000003248 0.000005421 0.000016181 0.000009044 0.000011007 0.000006741 -0.000002225 0.000007054 -0.000006647 0.000003254 0.000003095 -0.000007245 -0.000004701 0.000000610 -0.000001497 -0.000001182 -0.000000990 -0.000005848 -0.000008938 0.000005077 0.000012613 0.000041077 0.000006852 0.000005568 0.000001123 -0.000002766 0.000017729 0.000002859 0.000002328 -0.000019662 0.000004869 -0.000003566 -0.000007043 0.000005315 -0.000002484 -0.000007399 0.000031885 0.000009396 -0.000009358 0.000021614 0.000002833 -0.000007684 0.000006808 0.000011088 0.000005251 -0.000000030 0.000015685 0.000006940 -0.000003326 321.67579999999975 AuxInfo=1/0/N:18,19,17,16,23,8,21,24,15,14,11,12,20,9,13,22,7,6,10,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:46ClONN2NC3C3CCC3CCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;;s3;s2s4s7;s5s8;s2s8;s9;s6;s7;s14;s15s16;s5;s5;s13;s13;s1s20;s21;s22s23;s8;s8;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000200595 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H22ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.67579999999975 0 1 AuxInfo=1/0/N:18,19,17,16,23,8,21,24,15,14,11,12,20,9,13,22,7,6,10,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:46ClONN2NC3C3CCC3CCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;;s3;s2s4s7;s5s8;s2s8;s9;s6;s7;s14;s15s16;s5;s5;s13;s13;s1s20;s21;s22s23;s8;s8;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12676.inp" -scrdir="/scratch/" chk=000200595-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200595 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 35 16 14 14 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 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 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 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 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| 0.000208 0.000049 0.089332 0.025191 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.327330e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1985.4284703272 292 676 292 91 91 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 46 46 46 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 0 0 0 0 0 321.67579999999975 AuxInfo=1/0/N:18,19,17,16,23,8,21,24,15,14,11,12,20,9,13,22,7,6,10,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:46ClONN2NC3C3CCC3CCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;;s3;s2s4s7;s5s8;s2s8;s9;s6;s7;s14;s15s16;s5;s5;s13;s13;s1s20;s21;s22s23;s8;s8;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.740860 0.000000 6.451687 3.533048 0.000000 7.559048 2.408157 1.415320 0.000000 13.733321 4.943748 8.013108 6.610857 0.000000 6.854502 3.610640 1.390432 2.321082 8.470882 0.000000 8.174547 2.493203 2.269467 2.327359 7.436629 1.437065 0.000000 11.624025 2.420768 5.636849 4.279906 2.523894 5.975900 4.913225 0.000000 5.336105 4.842704 1.460322 2.480536 8.954831 2.574426 3.704778 6.726412 0.000000 8.474836 1.378470 2.196863 1.357178 6.199375 2.274694 1.442332 3.701505 3.579696 0.000000 12.344149 3.807873 6.625543 5.214139 1.482246 7.187327 6.270284 1.544060 7.510910 4.945016 0.000000 10.143041 1.487160 4.163753 2.777707 3.857171 4.659196 3.801246 1.528487 5.203290 2.427158 2.531251 0.000000 4.113241 5.696967 2.509344 3.457483 9.719419 3.328309 4.488173 7.547621 1.530430 4.467416 8.313981 6.049511 0.000000 6.477119 4.913762 2.560691 3.712446 9.829497 1.417218 2.492414 7.317388 3.253179 3.636542 8.575805 6.050761 3.714581 0.000000 9.054849 3.227266 3.611956 3.724712 7.974396 2.476129 1.417011 5.503973 4.991439 2.644331 6.984994 4.695477 5.667437 2.897258 0.000000 7.549530 5.281827 3.759677 4.674519 10.208189 2.408263 2.810925 7.689466 4.633872 4.212963 9.076179 6.610394 5.049610 1.407063 2.469047 0.000000 8.764670 4.602148 4.170549 4.686194 9.380897 2.806289 2.421945 6.908598 5.348729 3.837672 8.381623 6.048430 5.882817 2.480121 1.406698 1.430427 0.000000 14.612667 5.331555 8.579628 7.224173 1.477407 8.888848 7.750845 3.056810 9.622519 6.643895 2.472089 4.494273 10.529021 10.189599 8.108946 10.430965 9.492076 0.000000 14.425503 6.202876 9.006210 7.590945 1.477879 9.611897 8.683249 3.826949 9.796261 7.369986 2.447553 4.954393 10.505012 11.002193 9.326726 11.483537 10.731837 2.443738 0.000000 2.792637 7.057073 3.704884 4.802244 11.120536 4.313238 5.620307 8.952555 2.549804 5.781028 9.704959 7.447565 1.415653 4.288974 6.678669 5.585107 6.647757 11.923718 11.879780 0.000000 4.627462 5.464380 3.003916 3.537262 9.210060 3.750758 4.593366 7.142566 2.561676 4.415622 7.881890 5.733765 1.417506 4.314551 5.732920 5.483736 6.097323 10.142472 9.957959 2.447667 0.000000 1.827681 8.007858 4.865213 5.867626 11.937816 5.377644 6.610763 9.839301 3.838425 6.788378 10.565492 8.375089 2.434760 5.261270 7.585488 6.428048 7.491577 12.835047 12.647182 1.408089 2.799806 0.000000 4.106579 6.670787 4.371183 4.908502 10.209510 4.950599 5.779769 8.253294 3.858115 5.692421 8.947219 6.921865 2.452418 5.287844 6.782072 6.345233 7.017056 11.225168 10.890113 2.825463 1.411104 2.420317 0.000000 2.794815 7.872619 5.164405 5.943613 11.555507 5.673075 6.708226 9.561080 4.378455 6.782459 10.257649 8.179143 2.848357 5.720112 7.658052 6.792047 7.681209 12.547806 12.224808 2.464675 2.457046 1.406495 1.415448 0.000000 11.808358 2.692775 6.010590 4.715795 2.699523 6.218998 5.072809 1.104899 7.158899 3.997652 2.170577 2.170609 7.812337 7.504817 5.505694 7.767340 6.897005 3.315636 4.024028 9.224281 7.242394 9.999323 8.235165 9.590159 0.000000 12.157716 2.582452 5.920068 4.648642 2.867795 6.097024 4.933056 1.105259 7.097042 3.890496 2.197568 2.149250 8.056954 7.370758 5.337533 7.610653 6.725819 2.831780 4.266299 9.435177 7.791521 10.408387 8.969300 10.232227 1.783708 0.000000 5.866640 4.867088 2.055766 2.482569 8.486886 3.384771 4.272109 6.431540 1.104446 3.783368 7.014046 4.913424 2.172962 4.256662 5.645177 5.602676 6.184599 9.207249 9.207197 3.163422 2.971823 4.384002 4.261546 4.854754 6.972363 6.859356 0.000000 5.244017 5.534718 2.104328 3.275824 9.755339 2.844506 4.119302 7.495227 1.106590 4.232983 8.307327 5.992541 2.172766 3.147853 5.272335 4.525333 5.418802 10.317668 10.624250 2.634329 3.457924 4.035720 4.619544 4.869117 7.988537 7.745240 1.782595 0.000000 12.393070 4.118734 6.625892 5.241522 2.164547 7.278594 6.465104 2.188872 7.414393 5.119793 1.124263 2.807104 8.359430 8.668679 7.261268 9.242898 8.628991 2.758642 2.802823 9.709552 8.096363 10.664057 9.244220 10.486773 3.097483 2.515303 6.817162 8.119912 0.000000 11.865780 4.096186 6.545283 5.139955 2.096869 7.242451 6.459694 2.172761 7.294204 5.076579 1.108269 2.703702 7.941809 8.647917 7.302179 9.259277 8.674148 3.399627 2.571534 9.320533 7.392483 10.082406 8.361683 9.684808 2.551954 3.098003 6.742587 8.176730 1.791435 0.000000 9.583333 2.119878 4.084245 2.717206 4.173946 4.747398 4.084369 2.201936 4.958726 2.701400 2.854316 1.107631 5.572445 6.141764 5.100569 6.821996 6.390948 5.095739 5.078106 6.982570 5.061205 7.783269 6.148400 7.456360 2.515955 3.091340 4.628565 5.884240 3.270390 2.573983 0.000000 10.059802 2.119267 4.043438 2.686331 4.213003 4.714039 4.058660 2.202033 4.926626 2.680148 2.786155 1.108041 5.964694 6.108077 5.077779 6.790238 6.363650 4.746177 5.168485 7.311526 5.869827 8.351849 7.147001 8.312225 3.109416 2.554457 4.479600 5.612211 2.601555 3.010321 1.793118 0.000000 5.581902 5.810575 2.920201 4.264624 10.658410 2.201068 3.491901 8.172892 3.098774 4.472192 9.348790 6.824654 3.356613 1.094429 3.991575 2.183694 3.474213 11.078666 11.766339 3.588130 4.194315 4.554437 5.046767 5.218946 8.401227 8.280819 4.170082 2.756338 9.389208 9.348071 6.825468 6.794126 0.000000 10.072459 3.094196 4.454915 4.272026 7.445336 3.470942 2.186062 5.083621 5.888327 2.997822 6.615183 4.569467 6.586378 3.991596 1.094344 3.468174 2.186361 7.463229 8.855974 7.671178 6.525505 8.553116 7.558916 8.530501 4.981879 4.802974 6.434218 6.237461 6.969889 7.037596 5.091312 5.075916 5.085905 0.000000 7.603570 6.371994 4.695430 5.712960 11.290015 3.406797 3.906564 8.774412 5.383757 5.306599 10.169501 7.706311 5.665128 2.163835 3.449467 1.095919 2.183434 11.486850 12.574229 5.966804 6.167467 6.705937 6.886195 7.149369 8.831599 8.672369 6.405695 5.134529 10.331408 10.352728 7.905269 7.873734 2.505990 4.359943 0.000000 9.612198 5.373362 5.264737 5.728334 9.958750 3.901075 3.421107 7.555865 6.435552 4.783191 9.069023 6.852929 6.926393 3.457302 2.171349 2.183961 1.095166 9.964719 11.356021 7.633490 7.101585 8.413838 7.942670 8.577238 7.465047 7.284498 7.278472 6.468464 9.357930 9.426403 7.248918 7.223866 4.360073 2.522958 2.494589 0.000000 14.771080 5.636858 8.681840 7.345955 2.176660 9.054336 7.990217 3.496941 9.657062 6.863551 2.790424 4.746301 10.677446 10.356489 8.413502 10.653269 9.776463 1.121170 2.807193 12.041650 10.421467 13.031817 11.575099 12.850081 4.038088 3.131976 9.171354 10.274817 2.604212 3.763003 5.437922 4.738231 11.207092 7.831897 11.705939 10.283544 0.000000 15.616603 6.313532 9.627013 8.271360 2.116560 9.900252 8.721710 4.037764 10.684391 7.652857 3.416765 5.518806 11.549172 11.184557 8.998043 11.368568 10.370746 1.104447 2.639753 12.951474 11.102456 13.825794 12.137027 13.482817 4.100415 3.834797 10.276926 11.397590 3.766365 4.204936 6.054415 5.830553 12.095082 8.283651 12.412700 10.780312 1.800857 0.000000 14.304190 4.740405 8.134175 6.839620 2.130703 8.286671 7.061346 2.726633 9.287118 6.086001 2.750376 4.185413 10.210848 9.526816 7.274088 9.651667 8.634134 1.102674 3.399970 11.603040 9.851038 12.531975 10.954654 12.268400 2.882702 2.220085 8.987167 9.947045 3.135461 3.759465 4.915530 4.547208 10.467149 6.553662 10.683999 9.037266 1.800937 1.781520 0.000000 13.925846 6.281213 8.851435 7.450466 2.122924 9.542695 8.705418 4.047340 9.546844 7.354851 2.674198 4.964722 10.121498 10.941743 9.441331 11.502738 10.832212 3.398212 1.104798 11.477411 9.477899 12.152400 10.314489 11.650225 4.145685 4.724435 8.933951 10.439988 3.154311 2.314512 4.843391 5.236403 11.652832 9.049119 12.593838 11.509223 3.822562 3.639660 4.229883 0.000000 15.430884 7.035780 9.990195 8.577049 2.121546 10.526476 9.526867 4.626563 10.829404 8.264677 3.401579 5.882912 11.515126 11.898562 10.068060 12.303378 11.473480 2.670234 1.104739 12.899629 10.921098 13.640118 11.814958 13.170683 4.660482 4.961310 10.272269 11.663455 3.813068 3.581838 6.027780 6.171210 12.700206 9.512151 13.385734 12.030667 3.145235 2.385816 3.646378 1.787378 0.000000 14.613122 6.579701 9.187763 7.784344 2.181695 9.874462 9.021284 4.278496 9.892076 7.674402 2.794891 5.262864 10.696355 11.274903 9.737360 11.822691 11.133111 2.789981 1.120796 12.039325 10.267604 12.873429 11.260523 12.546909 4.717398 4.607775 9.216269 10.657613 2.687039 2.985504 5.458536 5.240701 11.995810 9.322984 12.915347 11.796718 2.691214 3.069701 3.824839 1.800472 1.799236 0.000000 2.911864 7.508509 4.007073 5.207821 11.656163 4.552159 5.943855 9.455425 2.763885 6.188018 10.212292 7.933555 2.188398 4.365240 6.965091 5.661112 6.829762 12.375272 12.432051 1.095579 3.446934 2.175345 3.920928 3.450182 9.816482 9.846834 3.355454 2.394942 10.116063 9.901878 7.584445 7.677051 3.511421 7.999195 5.946662 7.798225 12.409476 13.431103 12.041018 12.092063 13.472626 12.517582 0.000000 5.722671 4.548097 2.743343 2.859539 8.155799 3.532340 4.058668 6.111047 2.757886 3.650574 6.856695 4.747833 2.174810 4.390643 5.236147 5.465063 5.827395 9.105419 8.924875 3.436925 1.095243 3.895035 2.181061 3.450124 6.172916 6.804861 3.002575 3.806980 7.138511 6.366325 4.024387 4.988687 4.535511 5.901079 6.286002 6.830112 9.428343 10.047448 8.820409 8.454921 9.870189 9.279282 4.349912 0.000000 4.965712 6.838450 5.049854 5.367398 10.052393 5.576670 6.198109 8.233332 4.737264 6.026941 8.883570 7.022307 3.445151 5.996921 7.130070 6.933019 7.449077 11.139485 10.687197 3.920705 2.177362 3.412958 1.095245 2.171045 8.090421 9.025539 5.063101 5.588129 9.294316 8.227271 6.154968 7.381712 5.885800 7.796114 7.502220 8.321225 11.578779 11.989275 10.894081 10.045869 11.556909 11.141238 5.016149 2.515346 0.000000 2.925435 8.815627 6.230823 6.975748 12.370736 6.679011 7.674174 10.444786 5.471993 7.770022 11.115448 9.107933 3.941932 6.654194 8.554456 7.638564 8.525686 13.410472 12.999384 3.452370 3.453061 2.178028 2.191738 1.093625 10.407569 11.154362 5.926755 5.939988 11.394146 10.491414 8.333549 9.293463 6.135338 9.403319 7.917606 9.365635 13.756646 14.314402 13.144002 12.370844 13.918061 13.358911 4.346692 4.361232 2.515748 0.000000 C19H22ClN3O 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 0 0 0 0 0 321.67579999999975 AuxInfo=1/0/N:18,19,17,16,23,8,21,24,15,14,11,12,20,9,13,22,7,6,10,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:46ClONN2NC3C3CCC3CCC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;;s3;s2s4s7;s5s8;s2s8;s9;s6;s7;s14;s15s16;s5;s5;s13;s13;s1s20;s21;s22s23;s8;s8;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3373130 0.0773440 0.0658165 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= 18528 NPrTT= 93234 LenC2= 14383 LenP2D= 43719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.64D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 265 266 266 267 267 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1434.95932763251 -1435.02245459915 -0.063126966632 -1435.23807897984 -0.215624380693 -1434.40270350970 0.835375470142 -1435.22611431311 -0.823410803411 -1435.32955975304 -0.103445439930 -1435.33252870266 -0.002968949625 -1435.33273637575 -0.000207673083 -1435.33280569864 -0.000069322889 -1435.33281320234 -0.000007503710 -1435.33278276794 0.000030434402 -1435.33278733151 -0.000004563566 -1435.33278634334 0.000000988169 -1435.33278747494 -0.000001131600 -1435.33278751811 -0.000000043171 -1435.33278751921 -0.000000001096 -1435.33278751927 -0.000000000064 -1435.33278751927 0.000000000006 -1435.33278752 18 1.429153954270e+03 -7.332363229912e+03 2.482448017796e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278422 IEndB= 278422 NGot= 402653184 MDV= 402476959 LenX= 402476959 LenY= 402391254 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652428 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 5.40D+02 1.06D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 1.81D+02 2.97D+00. 138 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 7.68D-01 1.21D-01. 138 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 5.74D-04 2.19D-03. 92 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 7.89D-08 2.80D-05. 11 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 8.85D-12 2.59D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 2.17D-15 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 658 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.729 -2.138 231.579 14.050 5.137 167.761 539.773 -2.074 411.493 50.337 24.735 326.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6044.900S Sun Nov 5 00:57:39 2017 -100.70516 -18.79525 -14.06676 -14.02328 -13.98917 -9.97886 -9.97317 -9.95566 -9.95015 -9.94725 -9.93454 -9.92636 -9.92515 -9.92380 -9.92203 -9.91666 -9.91419 -9.91349 -9.91173 -9.91128 -9.90952 -9.90805 -9.90416 -9.89459 -9.18419 -7.00991 -6.99625 -6.99591 -0.98454 -0.94825 -0.83488 -0.81612 -0.78643 -0.77917 -0.76032 -0.71642 -0.70740 -0.69257 -0.68171 -0.67158 -0.64048 -0.63477 -0.61960 -0.57512 -0.56521 -0.56173 -0.55142 -0.53680 -0.51607 -0.51349 -0.48121 -0.47397 -0.46436 -0.44612 -0.43976 -0.43266 -0.42183 -0.42016 -0.41124 -0.41038 -0.40196 -0.39866 -0.39358 -0.38993 -0.38613 -0.37754 -0.37490 -0.35695 -0.35151 -0.34990 -0.34243 -0.33071 -0.32727 -0.32381 -0.32296 -0.31828 -0.31283 -0.30782 -0.30355 -0.29534 -0.29440 -0.29069 -0.28250 -0.27118 -0.24841 -0.24171 -0.23488 -0.22529 -0.21842 -0.17782 -0.16008 -0.06019 -0.05552 -0.05313 -0.02308 -0.01595 0.02402 0.04087 0.06975 0.07315 0.08211 0.08468 0.09726 0.09917 0.10085 0.10579 0.11051 0.11339 0.11651 0.12356 0.12876 0.13096 0.13727 0.13974 0.14270 0.14595 0.14789 0.15028 0.15829 0.16448 0.16680 0.17077 0.17883 0.18182 0.18738 0.19553 0.19661 0.20042 0.20602 0.21158 0.21876 0.22550 0.22940 0.23252 0.23432 0.24053 0.24311 0.25474 0.25569 0.25870 0.26725 0.26938 0.27164 0.27734 0.27907 0.28694 0.29348 0.29617 0.30482 0.31097 0.31678 0.31980 0.32456 0.32650 0.33057 0.33796 0.33900 0.34490 0.35639 0.36048 0.36175 0.36577 0.36751 0.36928 0.37282 0.37960 0.38232 0.38887 0.39313 0.39791 0.39915 0.40247 0.40421 0.40812 0.41799 0.42478 0.42656 0.44179 0.44819 0.45270 0.47054 0.47531 0.47711 0.48434 0.49261 0.49646 0.50855 0.51183 0.51716 0.51942 0.54089 0.55376 0.57273 0.59157 0.60298 0.60543 0.61801 0.62220 0.62899 0.63295 0.64569 0.65273 0.66967 0.67901 0.68740 0.69546 0.70557 0.73218 0.73304 0.75636 0.78399 0.78950 0.79893 0.81454 0.83044 0.84988 0.86310 0.86506 0.87967 0.89120 0.89436 0.91546 0.91660 0.92902 0.94573 0.94704 0.96534 0.96877 0.98381 0.99317 1.00689 1.00872 1.01783 1.02013 1.03015 1.03959 1.06534 1.07200 1.08896 1.09593 1.10845 1.12959 1.13279 1.14238 1.15064 1.15931 1.16316 1.18608 1.19751 1.20725 1.24513 1.26135 1.27030 1.27870 1.28817 1.32075 1.34398 1.40760 1.45151 1.46107 1.49645 1.51619 1.55240 1.80384 5.87349 5.90523 5.90752 8.80346 22.26980 22.29948 22.49449 22.50483 22.51699 22.54245 22.54709 22.57509 22.59495 22.60029 22.60797 22.61733 22.63980 22.66306 22.67396 22.68065 22.70502 22.76367 22.78809 31.50279 31.53077 31.55074 41.56158 217.70471 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 42 43 44 45 46 Cl O N N 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 H H H -0.066478 -0.255739 -0.211941 -0.107224 -0.079548 0.349900 0.031689 -0.415827 -0.559222 0.101597 -0.332124 -0.269707 0.507214 -0.343838 -0.348263 -0.200522 -0.247749 -0.626066 -0.614391 -0.424208 -0.372031 -0.069779 -0.198332 -0.241760 0.231320 0.221383 0.261592 0.227085 0.172817 0.206170 0.217006 0.215788 0.245444 0.255104 0.224590 0.225936 0.184528 0.220576 0.237798 0.224899 0.223071 0.186119 0.257509 0.262987 0.234211 0.258416 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 24 Cl O N N N C C C C C C C C C C C C C C C C C C C -0.066478 -0.255739 -0.211941 -0.107224 -0.079548 0.349900 0.031689 0.036876 -0.070546 0.101597 0.046863 0.163087 0.507214 -0.098394 -0.093159 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17.9013 27.8198 38.1491 39.6467 82.7882 100.0944 118.5523 133.9463 139.0256 149.8186 170.9798 185.9387 194.2633 205.3396 233.6997 238.9862 245.5676 272.3747 288.7989 335.5341 345.8132 369.2847 373.2803 399.8862 424.9277 429.5672 438.5326 475.9004 495.7794 533.6645 551.4725 557.4352 598.2806 620.1107 633.2970 663.9196 682.6446 718.2579 747.8783 752.5709 756.5676 772.3992 786.5672 803.9715 815.3511 838.2441 851.7823 871.2100 879.2100 910.7063 931.1726 945.4420 946.3797 980.7094 985.0061 985.8317 1005.9966 1022.1387 1032.6357 1035.1628 1069.1194 1072.2992 1078.6965 1083.9846 1093.0118 1095.7888 1100.5785 1138.2886 1142.9492 1157.8697 1174.3900 1178.0969 1185.0767 1204.3562 1219.8143 1258.8208 1259.6573 1270.0940 1283.3891 1287.9169 1300.1682 1300.8034 1336.2458 1348.6529 1367.8720 1379.4937 1381.0682 1384.2350 1411.5532 1418.9059 1423.7468 1427.4616 1442.3895 1449.9542 1461.9205 1462.7934 1468.8136 1472.6650 1475.8845 1478.4501 1483.7804 1486.6864 1490.8595 1508.4012 1580.1604 1585.3270 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