Gaussian 09 GINC-KIMIK2029 CBGUSER 000295199 EM64L-G09RevD.01 16-Apr-2018 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 317.6837999999998 0 1 AuxInfo=1/0/N:22,19,20,14,16,15,17,9,11,10,12,23,18,21,13,5,6,24,8,4,7,1,3,2/E:(2,3)(4,5,6,7)(8,9,10,11)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,24.1/rA:42ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12;s8;s14s16;s15s17;s13;s13;s18;s1s21s23;s4;s3;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25849.inp" -scrdir="/scratch/" chk=000295199.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295199 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 3 3 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 22 23 23 24 7 7 8 26 5 6 7 25 9 11 10 12 13 18 14 27 15 28 16 29 17 30 21 22 19 31 20 32 19 33 20 34 23 35 36 37 24 38 39 40 41 24 42 1.7264 1.2155 1.4091 1.4334 1.0219 1.517 1.517 1.5386 1.1246 1.4036 1.4017 1.4036 1.4017 1.4238 1.4059 1.3975 1.0875 1.3975 1.0875 1.3971 1.0944 1.3971 1.0944 1.3989 1.4951 1.3984 1.0888 1.3984 1.0888 1.3984 1.0894 1.3984 1.0894 1.3955 1.0982 1.0882 1.0882 1.3963 1.0906 1.1006 1.0994 1.0994 1.3935 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 5 5 5 6 6 7 4 4 9 4 4 10 2 2 3 3 3 13 5 5 14 6 6 15 5 5 16 6 6 17 8 8 21 9 9 19 10 10 20 11 11 19 12 12 20 8 8 23 14 14 16 15 15 17 13 13 24 13 13 13 39 39 40 18 18 24 1 1 21 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 8 26 26 6 7 25 7 25 25 9 11 11 10 12 12 3 4 4 13 18 18 14 27 27 15 28 28 16 29 29 17 30 30 21 22 22 19 31 31 20 32 32 19 33 33 20 34 34 23 35 35 16 36 36 17 37 37 24 38 38 39 40 41 40 41 41 24 42 42 21 23 23 126.3056 118.1854 115.509 110.3256 110.7398 107.8405 110.7436 107.8399 109.2535 118.8109 121.4569 119.7248 118.8112 121.4569 119.7245 122.5828 124.1647 113.2525 118.5647 121.3686 120.0667 119.9843 120.478 119.5359 119.9847 120.4788 119.5347 120.0182 119.945 120.035 120.0182 119.9441 120.0359 118.9227 122.004 119.0733 120.2276 119.8058 119.9666 120.2275 119.8049 119.9676 120.259 119.7039 120.0371 120.2592 119.7047 120.0361 120.4802 120.2912 119.2286 119.7854 120.1053 120.1093 119.7853 120.1061 120.1086 119.7956 120.2629 119.9416 112.0726 111.7341 111.7341 106.1095 106.1097 108.7546 118.8739 120.2823 120.8439 118.8978 119.2412 121.8609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 26 26 7 7 26 26 6 6 7 7 25 25 5 5 7 7 25 25 5 5 6 6 25 25 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 3 3 18 18 3 3 13 13 5 5 27 27 6 6 28 28 5 5 29 29 6 6 30 30 8 8 22 22 8 8 8 21 21 21 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 8 8 35 35 13 13 38 38 18 18 42 42 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 7 7 7 7 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 2 4 2 4 13 18 13 18 9 11 9 11 9 11 10 12 10 12 10 12 2 3 2 3 2 3 14 27 14 27 16 29 16 29 15 28 15 28 17 30 17 30 21 22 21 22 23 35 23 35 19 31 19 31 20 32 20 32 19 33 19 33 20 34 20 34 24 38 24 38 39 40 41 39 40 41 16 36 16 36 17 37 17 37 14 36 14 36 15 37 15 37 24 42 24 42 1 23 1 23 1 21 1 21 0.0053 -179.9939 -179.9916 0.0092 179.9961 -0.0027 -0.0069 179.9943 100.7358 -78.2674 -136.2982 44.6986 -16.8077 164.1891 -100.7314 78.2722 136.3048 -44.6915 16.8125 -164.1839 -61.3681 118.6311 61.3554 -118.6454 179.9944 -0.0064 -179.2323 0.2798 -0.2114 179.3007 179.2995 -1.1844 0.3052 179.8213 179.233 -0.2792 0.2117 -179.3005 -179.2996 1.1853 -0.3049 -179.82 -179.9965 0.0037 0.0023 -179.9975 179.9966 -0.0038 -0.0022 179.9974 0.0063 179.9203 -179.5104 0.4036 -0.0067 -179.9215 179.5101 -0.4048 -0.1947 179.8423 -179.7103 0.3267 0.1938 -179.8435 179.7084 -0.3288 -0.0008 179.9993 179.999 -0.0009 179.9971 -61.0571 61.0511 -0.0027 118.9431 -118.9487 0.1054 -179.9589 -179.8085 0.1272 -0.1056 179.9581 179.8091 -0.1272 -0.0111 -179.9469 179.9517 0.016 0.012 179.9483 -179.9507 -0.0143 0.0005 -179.9991 -179.9991 0.0012 179.999 -0.0009 -0.0012 179.999 -179.9988 0.001 0.0008 -179.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 252 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 42 42 42 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= 17020 NPrTT= 86462 LenC2= 14322 LenP2D= 44719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.65D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00150 0.00396 0.00551 0.00831 0.01388 0.01491 0.01513 0.01601 0.01726 0.01791 0.01884 0.01922 0.02022 0.02049 0.02066 0.02083 0.02085 0.02097 0.02102 0.02107 0.02110 0.02112 0.02115 0.02117 0.02119 0.02120 0.02134 0.02151 0.02159 0.02162 0.02218 0.02312 0.02507 0.03783 0.05967 0.06157 0.06701 0.06994 0.07251 0.14201 0.14870 0.15516 0.15784 0.15853 0.15986 0.15992 0.15998 0.16000 0.16000 0.16001 0.16003 0.16004 0.16011 0.16023 0.16109 0.16218 0.16713 0.17689 0.19184 0.21763 0.21993 0.22027 0.22034 0.22421 0.23148 0.23329 0.23715 0.24075 0.24295 0.24663 0.24993 0.25283 0.25453 0.26614 0.27526 0.28277 0.30536 0.31091 0.32668 0.33506 0.33661 0.33711 0.33767 0.34106 0.34520 0.34619 0.34762 0.34888 0.34904 0.34956 0.34971 0.35020 0.35026 0.35114 0.35218 0.35590 0.37134 0.40261 0.40756 0.41600 0.41761 0.41966 0.42588 0.43057 0.43833 0.44031 0.44132 0.45275 0.45358 0.45535 0.45648 0.45797 0.45864 0.46014 0.46288 0.46408 0.48462 0.57450 0.70719 RFO step: Lambda=-1.11255410D-08. 1 2 0.00128557 0.00000081 0.00000039 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.45116 2.39275 2.63510 2.69378 1.92994 2.90592 2.91334 2.92861 2.09448 2.67772 2.67866 2.68098 2.67987 2.70590 2.68286 2.67147 2.07480 2.66848 2.07407 2.66757 2.06663 2.67066 2.06936 2.67067 2.87235 2.67008 2.07086 2.67218 2.07093 2.67372 2.07082 2.67099 2.07092 2.66549 2.06152 2.07073 2.07058 2.65970 2.06787 2.08213 2.09535 2.09507 2.65508 2.06635 2.24961 2.01870 2.01467 1.97077 1.92938 1.85833 1.94243 1.86632 1.89191 2.08530 2.12091 2.07697 2.06740 2.14130 2.07409 2.16045 2.13811 1.98454 2.04947 2.13316 2.10056 2.10781 2.08907 2.08630 2.10907 2.08662 2.08742 2.09923 2.08821 2.09568 2.09972 2.08741 2.09599 2.07084 2.11936 2.09299 2.09323 2.09289 2.09707 2.09492 2.09180 2.09647 2.10249 2.08797 2.09272 2.10383 2.08598 2.09338 2.09814 2.08091 2.10413 2.08664 2.09793 2.09862 2.08473 2.09837 2.10008 2.09723 2.09025 2.09571 1.93237 1.95588 1.95602 1.86510 1.86613 1.88362 2.07785 2.09840 2.10693 2.07614 2.08530 2.12175 -0.01133 3.11623 -3.12922 -0.00166 -3.11400 0.02933 0.00393 -3.13592 2.15219 -0.99531 -1.94211 1.19358 0.10929 -3.03821 -1.56520 1.54581 2.53617 -0.63601 0.47297 -2.69921 -0.94339 2.21203 1.26142 -1.86635 -2.97404 0.18138 3.13795 -0.00615 0.00211 3.14120 -3.13473 -0.00483 0.00099 3.13089 3.10988 -0.01836 -0.00233 -3.13057 -3.11188 0.04265 -0.00099 -3.12964 3.14127 0.00029 -0.00203 3.14018 -3.14151 0.00064 0.00188 -3.13916 -0.00288 3.13894 3.14121 -0.00016 0.00309 -3.13907 3.13133 -0.01083 -0.00333 3.13855 -3.13318 0.00870 0.00356 -3.13750 3.13215 -0.00891 0.00023 -3.14072 3.14121 0.00027 3.13590 -1.06679 1.05399 -0.00507 2.07543 -2.08698 0.00054 -3.14119 -3.14128 0.00018 -0.00051 3.13926 -3.14153 -0.00177 0.00255 -3.13891 -3.13932 0.00240 -0.00280 3.14063 3.13826 -0.00150 0.00010 -3.14135 3.14114 -0.00031 -3.13933 0.00178 0.00162 -3.14046 3.13917 -0.00195 -0.00257 3.13951 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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0.00027 0.00012 0.00003 0.00002 -0.00007 0.00001 -0.00005 0.00002 -0.00004 0.00000 0.00011 -0.00011 0.00000 -0.00005 -0.00008 -0.00004 -0.00007 0.00009 0.00001 0.00012 0.00005 0.00030 0.00032 0.00033 0.00027 0.00029 0.00029 -0.00011 -0.00015 -0.00002 -0.00006 0.00004 -0.00001 0.00010 0.00005 0.00005 0.00009 -0.00006 -0.00002 -0.00002 0.00003 0.00002 0.00006 0.00002 0.00004 -0.00016 -0.00013 -0.00003 0.00003 0.00004 0.00010 -0.00002 -0.00008 -0.00005 -0.00011 0.00011 0.00001 0.00000 -0.00002 -0.00001 -0.00010 0.00001 0.00011 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00005 0.00004 0.00009 -0.00002 0.00008 -0.00011 -0.00001 -0.00002 0.00005 -0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00005 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00007 0.00006 0.00008 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00027 0.00016 0.00014 0.00003 -0.00173 -0.00182 -0.00160 -0.00169 0.00057 0.00051 0.00047 0.00041 0.00048 0.00043 0.00006 0.00007 0.00010 0.00011 0.00020 0.00021 0.00009 0.00020 0.00011 0.00021 0.00002 0.00012 -0.00008 -0.00005 -0.00003 0.00001 0.00004 -0.00004 -0.00002 -0.00009 -0.00004 -0.00003 -0.00004 -0.00004 0.00005 0.00010 0.00006 0.00011 -0.00027 -0.00033 -0.00018 -0.00024 0.00019 0.00046 0.00009 0.00036 0.00007 0.00003 0.00004 -0.00001 0.00001 -0.00004 0.00000 -0.00004 0.00003 0.00010 0.00010 0.00017 -0.00003 -0.00006 -0.00008 -0.00011 0.00012 0.00002 0.00018 0.00008 0.00049 0.00055 0.00055 0.00043 0.00049 0.00048 -0.00006 -0.00005 -0.00002 -0.00001 0.00002 -0.00003 0.00006 0.00001 0.00002 0.00000 -0.00006 -0.00007 -0.00001 0.00005 0.00002 0.00007 0.00005 0.00003 -0.00022 -0.00023 -0.00004 0.00003 0.00006 0.00013 -0.00004 -0.00011 -0.00003 -0.00010 3.45127 2.39276 2.63510 2.69376 1.92993 2.90583 2.91335 2.92872 2.09447 2.67771 2.67867 2.68100 2.67984 2.70592 2.68287 2.67146 2.07482 2.66846 2.07408 2.66758 2.06664 2.67069 2.06937 2.67067 2.87237 2.67010 2.07085 2.67220 2.07094 2.67372 2.07082 2.67097 2.07092 2.66549 2.06152 2.07073 2.07058 2.65969 2.06787 2.08213 2.09533 2.09509 2.65508 2.06635 2.24962 2.01865 2.01470 1.97086 1.92936 1.85841 1.94232 1.86631 1.89189 2.08535 2.12086 2.07697 2.06738 2.14133 2.07408 2.16045 2.13806 1.98459 2.04948 2.13316 2.10055 2.10782 2.08905 2.08632 2.10908 2.08659 2.08744 2.09923 2.08825 2.09564 2.09972 2.08745 2.09594 2.07085 2.11935 2.09299 2.09323 2.09289 2.09707 2.09492 2.09180 2.09647 2.10248 2.08797 2.09273 2.10384 2.08594 2.09340 2.09813 2.08093 2.10412 2.08664 2.09792 2.09863 2.08472 2.09837 2.10009 2.09721 2.09024 2.09573 1.93237 1.95581 1.95608 1.86518 1.86606 1.88362 2.07786 2.09839 2.10694 2.07614 2.08528 2.12176 -0.01106 3.11639 -3.12908 -0.00163 -3.11573 0.02751 0.00234 -3.13761 2.15276 -0.99480 -1.94164 1.19399 0.10977 -3.03778 -1.56514 1.54587 2.53627 -0.63590 0.47316 -2.69900 -0.94330 2.21223 1.26152 -1.86614 -2.97403 0.18150 3.13787 -0.00619 0.00208 3.14121 -3.13469 -0.00486 0.00097 3.13080 3.10984 -0.01840 -0.00237 -3.13061 -3.11183 0.04275 -0.00093 -3.12953 3.14100 -0.00004 -0.00221 3.13994 -3.14131 0.00109 0.00198 -3.13880 -0.00281 3.13896 3.14124 -0.00017 0.00310 -3.13911 3.13133 -0.01088 -0.00330 3.13864 -3.13308 0.00887 0.00353 -3.13756 3.13206 -0.00902 0.00034 -3.14070 3.14139 0.00034 3.13639 -1.06624 1.05454 -0.00464 2.07591 -2.08649 0.00047 -3.14124 -3.14130 0.00017 -0.00049 3.13922 -3.14147 -0.00176 0.00257 -3.13890 -3.13938 0.00233 -0.00280 3.14067 3.13828 -0.00143 0.00015 -3.14131 3.14092 -0.00055 -3.13937 0.00181 0.00168 -3.14033 3.13912 -0.00206 -0.00260 3.13941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.007313 0.001286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.755150e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 22 23 23 24 7 7 8 26 5 6 7 25 9 11 10 12 13 18 14 27 15 28 16 29 17 30 21 22 19 31 20 32 19 33 20 34 23 35 36 37 24 38 39 40 41 24 42 1.8263 1.2662 1.3944 1.4255 1.0213 1.5377 1.5417 1.5498 1.1083 1.417 1.4175 1.4187 1.4181 1.4319 1.4197 1.4137 1.0979 1.4121 1.0976 1.4116 1.0936 1.4133 1.0951 1.4133 1.52 1.4129 1.0958 1.4141 1.0959 1.4149 1.0958 1.4134 1.0959 1.4105 1.0909 1.0958 1.0957 1.4075 1.0943 1.1018 1.1088 1.1087 1.405 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 5 5 5 6 6 7 4 4 9 4 4 10 2 2 3 3 3 13 5 5 14 6 6 15 5 5 16 6 6 17 8 8 21 9 9 19 10 10 20 11 11 19 12 12 20 8 8 23 14 14 16 15 15 17 13 13 24 13 13 13 39 39 40 18 18 24 1 1 21 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 8 26 26 6 7 25 7 25 25 9 11 11 10 12 12 3 4 4 13 18 18 14 27 27 15 28 28 16 29 29 17 30 30 21 22 22 19 31 31 20 32 32 19 33 33 20 34 34 23 35 35 16 36 36 17 37 37 24 38 38 39 40 41 40 41 41 24 42 42 21 23 23 128.8929 115.6628 115.4318 112.9168 110.5451 106.4742 111.2931 106.9323 108.3982 119.4786 121.5191 119.0014 118.453 122.6876 118.8367 123.7847 122.5044 113.7058 117.4259 122.2208 120.3532 120.7686 119.695 119.5362 120.8407 119.5545 119.6005 120.2771 119.6456 120.0738 120.3049 119.5996 120.0913 118.6502 121.4303 119.9194 119.933 119.9137 120.1533 120.0301 119.8512 120.1186 120.4638 119.632 119.9042 120.5407 119.5177 119.9416 120.2147 119.2274 120.5579 119.5556 120.2025 120.2418 119.4464 120.228 120.3255 120.1623 119.7623 120.0754 110.7167 112.0634 112.0719 106.8621 106.9213 107.9236 119.0522 120.2295 120.7183 118.9541 119.4786 121.5672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 26 26 7 7 26 26 6 6 7 7 25 25 5 5 7 7 25 25 5 5 6 6 25 25 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 3 3 18 18 3 3 13 13 5 5 27 27 6 6 28 28 5 5 29 29 6 6 30 30 8 8 22 22 8 8 8 21 21 21 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 8 8 35 35 13 13 38 38 18 18 42 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 7 7 7 7 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 2 4 2 4 13 18 13 18 9 11 9 11 9 11 10 12 10 12 10 12 2 3 2 3 2 3 14 27 14 27 16 29 16 29 15 28 15 28 17 30 17 30 21 22 21 22 23 35 23 35 19 31 19 31 20 32 20 32 19 33 19 33 20 34 20 34 24 38 24 38 39 40 41 39 40 41 16 36 16 36 17 37 17 37 14 36 14 36 15 37 15 37 24 42 24 42 1 23 1 23 1 21 1 -0.6494 178.5467 -179.2912 -0.0951 -178.4192 1.6807 0.2252 -179.6749 123.3112 -57.0271 -111.2748 68.3868 6.262 -174.0763 -89.6794 88.5682 145.3118 -36.4406 27.099 -154.6534 -54.0523 126.74 72.2738 -106.934 -170.4001 10.3922 179.7913 -0.3521 0.1211 179.9777 -179.6067 -0.2767 0.0565 179.3865 178.183 -1.0522 -0.1334 -179.3686 -178.2976 2.4438 -0.0565 -179.3151 179.9815 0.0168 -0.1165 179.9188 -179.995 0.0365 0.1078 -179.8607 -0.1653 179.8478 179.9779 -0.009 0.177 -179.8556 179.4119 -0.6207 -0.1906 179.8255 -179.5178 0.4984 0.204 -179.7656 179.4589 -0.5107 0.0131 -179.9501 179.9783 0.0152 179.6737 -61.1225 60.3894 -0.2906 118.9132 -119.5749 0.0309 -179.9768 -179.9823 0.01 -0.0291 179.8661 -179.9964 -0.1012 0.1462 -179.8461 -179.87 0.1377 -0.1603 179.9446 179.8092 -0.0859 0.0059 -179.9861 179.974 -0.018 -179.8704 0.1021 0.0926 -179.9348 179.8609 -0.1115 -0.1472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.6837999999998 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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 0.74381 1.22406 0.97425 1.01002 1.08568 0.92461 1.78505 1.80194 1.80214 0.22818 0.22767 0.22706 0.70465 0.91026 0.91922 0.56779 0.95776 0.92813 1.13239 0.85925 0.96490 0.85419 1.31772 1.04051 1.07044 0.42793 0.36779 0.19975 1.15916 0.83108 0.82268 0.76173 0.96667 1.14692 0.99673 0.13119 0.47643 0.18977 1.17420 0.81384 0.71029 0.79185 0.87677 0.89238 0.90407 0.11982 0.10864 0.21006 1.17438 0.81389 0.75638 0.35968 0.82678 0.84476 0.92502 0.04731 -0.04061 -0.22525 1.17437 0.81389 0.75635 0.35979 0.80795 0.86015 0.92848 0.11609 -0.06899 -0.26572 1.17449 0.81392 0.78486 0.28214 0.89204 0.74853 0.85984 0.08174 0.12431 0.00675 1.17434 0.81398 0.75991 0.34399 0.81362 0.83226 0.94142 -0.07142 0.18384 -0.09008 1.17436 0.81403 0.75259 0.52888 0.83847 0.87445 0.91916 0.17891 0.16719 0.18955 1.17436 0.81403 0.75259 0.52888 0.81123 0.88583 0.93502 0.20859 0.11157 0.21541 1.17434 0.81398 0.75250 0.54806 0.83790 0.86319 0.93329 0.15802 0.08574 0.18448 1.17434 0.81398 0.75249 0.54821 0.80489 0.90229 0.92723 0.18655 0.13533 0.10615 1.17432 0.81393 0.75291 0.36863 0.91870 0.79817 0.89169 -0.14133 0.20333 -0.10879 1.17438 0.81412 0.75559 0.51131 0.83198 0.86253 0.92773 0.17262 0.08373 0.09581 1.17438 0.81412 0.75558 0.51130 0.80116 0.89077 0.93032 0.20497 0.13272 0.01449 1.17438 0.81408 0.75521 0.51886 0.82499 0.86909 0.92769 0.13245 0.13229 0.10042 1.17438 0.81408 0.75522 0.51881 0.79430 0.88219 0.94529 0.17826 0.03809 0.14889 1.17432 0.81403 0.75265 0.53995 0.95095 0.76861 0.91958 0.05725 0.22220 0.09972 1.17439 0.81414 0.75534 0.52522 0.83750 0.87607 0.90836 0.19670 0.17765 -0.01735 1.17439 0.81414 0.75534 0.52522 0.80473 0.89636 0.92083 0.21479 0.15185 -0.00968 1.17433 0.81399 0.75005 0.52540 0.93113 0.79621 0.91170 0.13064 0.22506 0.12509 1.17414 0.81428 0.72181 0.73647 0.94123 0.92486 0.88769 0.29821 0.20472 0.15446 1.17434 0.81403 0.75014 0.53311 0.91468 0.78714 0.93294 -0.01668 0.22752 0.13414 1.17436 0.81396 0.75334 0.60594 0.80465 0.84798 0.95067 -0.05422 0.23763 0.02364 0.51167 0.30096 0.49717 0.17747 0.52140 0.25228 0.52140 0.25228 0.51118 0.21823 0.51117 0.21838 0.51974 0.25252 0.51974 0.25251 0.51920 0.25069 0.51920 0.25069 0.50117 0.18857 0.51948 0.24809 0.51947 0.24812 0.51506 0.22672 0.51100 0.23794 0.51071 0.25484 0.51071 0.25486 0.51369 0.23084 -1.7619 -1.0101 3.6418 4.1698 -159.2299 -143.8514 -130.8677 -2.7594 6.5894 -2.9095 -14.5802 0.7983 13.7819 -2.7594 6.5894 -2.9095 -231.3803 20.1673 41.7565 -105.7291 5.3058 59.6550 -46.4647 5.0719 5.0371 -9.5801 -12016.3722 -2812.6457 -1381.0968 -598.8894 325.7733 -369.0940 -157.6858 146.0111 -140.7802 -2173.3993 -1925.7665 -682.9963 -39.3108 69.8289 -120.4610 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 0 317.6837999999998 AuxInfo=1/0/N:22,19,20,14,16,15,17,9,11,10,12,23,18,21,13,5,6,24,8,4,7,1,3,2/E:(2,3)(4,5,6,7)(8,9,10,11)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,24.1/rA:42ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12;s8;s14s16;s15s17;s13;s13;s18;s1s21s23;s4;s3;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.004524 0.000000 6.058188 2.347614 0.000000 8.469856 2.472628 2.466541 0.000000 9.389145 3.013356 3.595245 1.537749 0.000000 9.228240 3.170754 3.448465 1.541674 2.566654 0.000000 7.045127 1.266186 1.394433 1.549755 2.537539 2.552201 0.000000 4.633498 2.994111 1.425488 3.856801 4.889771 4.739014 2.544119 0.000000 9.964392 4.190379 4.276128 2.552855 1.416989 3.674404 3.556548 5.539839 0.000000 10.221009 4.559004 4.417640 2.544333 3.387373 1.418713 3.785944 5.736627 4.125708 0.000000 9.925666 3.108303 4.488877 2.579341 1.417486 3.146120 3.200265 5.635256 2.442284 4.107513 0.000000 9.250611 3.089252 4.022964 2.597938 3.434085 1.418125 2.995897 5.074157 4.745058 2.442249 3.484596 0.000000 4.118477 4.402602 2.441860 4.863863 5.957664 5.716120 3.783626 1.431902 6.402237 6.491264 6.869345 6.189345 0.000000 10.979625 5.157069 5.545839 3.861574 2.460872 4.863431 4.754221 6.721353 1.413682 5.278748 2.827543 5.789704 7.614526 0.000000 11.133615 5.561002 5.595030 3.856197 4.631422 2.461873 4.951865 6.818849 5.419628 1.412096 5.098964 2.826771 7.553180 6.459123 0.000000 10.939145 4.316834 5.705885 3.873459 2.453491 4.473296 4.487494 6.794585 2.816273 5.261717 1.411617 4.806581 8.006224 2.443461 6.190509 0.000000 10.246883 4.433884 5.285431 3.888644 4.664459 2.455803 4.374297 6.268304 5.904173 2.815612 4.611535 1.413251 7.291766 6.883333 2.441813 5.809282 0.000000 4.111062 2.895529 2.491121 4.583504 5.432726 5.381624 3.060345 1.419709 6.235358 6.563955 5.858908 5.391316 2.473959 7.276397 7.560897 6.950421 6.565618 0.000000 11.437573 5.211977 6.160070 4.381165 2.843627 5.191310 5.136928 7.278344 2.447105 5.765982 2.453512 5.818240 8.343265 1.412946 6.800503 1.414872 6.845750 7.596799 0.000000 11.149076 5.514668 5.965028 4.387633 5.163055 2.847084 5.194126 7.053925 6.194801 2.447891 5.315260 2.454617 7.914993 7.181249 1.414056 6.435600 1.413427 7.565773 7.289571 0.000000 2.793724 5.375528 3.732121 6.193842 7.239980 7.010962 4.982115 2.447071 7.699017 7.833470 8.050626 7.338868 1.413256 8.848922 8.835789 9.151398 8.396944 2.826966 9.519403 9.095420 0.000000 5.325477 5.187029 2.881268 4.902417 6.040768 5.718135 4.254531 2.574990 6.262203 6.184656 7.175371 6.462156 1.519982 7.530391 7.257853 8.300935 7.492047 3.875022 8.463727 7.855212 2.539788 0.000000 2.799056 4.247365 3.772217 5.981923 6.821136 6.746521 4.468235 2.453697 7.564569 7.895909 7.217589 6.688529 2.853171 8.564100 8.844476 8.253341 7.782612 1.410515 8.879637 8.797866 2.454666 4.373070 0.000000 1.826275 5.300780 4.232145 6.647672 7.594983 7.437427 5.242165 2.807253 8.191954 8.434999 8.187390 7.539802 2.444800 9.256696 9.397609 9.247195 8.599940 2.426590 9.744652 9.476060 1.407450 3.835210 1.405009 0.000000 8.501065 3.334253 2.479364 1.108349 2.135361 2.144876 2.171275 3.890806 2.558125 2.603651 3.445114 3.428529 4.609590 3.969999 4.001456 4.587354 4.578127 4.897975 4.801991 4.813420 6.007294 4.322578 6.233420 6.680726 0.000000 6.536783 3.216824 1.021278 2.509782 3.708752 3.466296 2.054492 2.079757 4.154513 4.135962 4.834382 4.319831 2.547571 5.499517 5.358072 6.024704 5.497619 3.373207 6.310652 5.944787 3.954721 2.395817 4.532974 4.741457 2.071966 0.000000 9.783286 4.634168 4.130087 2.744746 2.180533 3.911381 3.749980 5.385144 1.097937 4.147049 3.438605 5.160617 6.027012 2.175841 5.497812 3.914200 6.296574 6.289042 3.438995 6.445371 7.354403 5.655230 7.571698 8.018210 2.283277 3.764536 0.000000 10.428971 5.056457 4.539510 2.724305 3.429460 2.180242 4.099837 5.901209 3.789104 1.097551 4.408827 3.437707 6.501020 4.952307 2.174793 5.438749 3.913122 6.891019 5.673585 3.439719 7.890214 5.975117 8.214413 8.632285 2.361743 4.045399 3.570539 0.000000 9.705038 2.716031 4.507860 2.785753 2.176880 2.983695 3.120714 5.551469 3.434128 4.119359 1.093615 2.862712 6.875055 3.921128 4.928490 2.176204 3.938128 5.600013 3.443460 4.858064 7.989266 7.330713 6.934711 8.002141 3.830307 4.999811 4.343445 4.671420 0.000000 8.654076 2.357818 3.821078 2.813288 3.520745 2.178146 2.692124 4.686467 4.921297 3.435770 3.336531 1.095056 5.939858 5.893551 3.921790 4.647082 2.179056 4.736433 5.783952 3.445507 6.978127 6.462593 5.999752 6.990949 3.796311 4.363574 5.439550 4.344122 2.511175 0.000000 11.546723 6.118595 6.254516 4.730499 3.450678 5.765699 5.626678 7.390970 2.178193 6.031099 3.923378 6.787594 8.148408 1.095850 7.215000 3.439148 7.858832 8.026360 2.180102 8.053368 9.368070 7.934094 9.264774 9.856790 4.639357 6.095179 2.501437 5.544443 5.016964 6.939369 0.000000 11.962167 6.594304 6.435977 4.720062 5.426187 3.451286 5.900048 7.667908 6.021676 2.176128 5.969103 3.922644 8.280366 7.008473 1.095892 6.962104 3.437492 8.504411 7.435112 2.180765 9.576304 7.819724 9.770932 10.235705 4.681093 6.070747 5.986818 2.499734 5.899441 5.017665 7.653816 0.000000 11.479844 4.826997 6.508102 4.750789 3.443333 5.177332 5.225176 7.511410 3.912093 6.008649 2.173282 5.252125 8.793236 3.437141 6.787639 1.095829 6.129160 7.496805 2.179144 6.845347 9.873576 9.203000 8.750425 9.842773 5.563531 6.924910 5.010024 6.307043 2.501474 4.982148 4.346287 7.582523 0.000000 10.457023 4.842746 5.952873 4.768904 5.478886 3.444697 5.023797 6.780924 6.786825 3.911479 5.219062 2.173560 7.852414 7.696636 3.436390 6.353929 1.095884 6.878311 7.511990 2.178291 8.845674 8.203444 8.003411 8.900615 5.543737 6.289562 7.255403 5.008997 4.382019 2.502246 8.712338 4.345787 6.511797 0.000000 4.977072 2.164497 2.724284 4.295633 4.980350 5.030039 2.754942 2.172124 5.925279 6.334362 5.167649 4.863981 3.456380 6.873657 7.292539 6.225869 6.056527 1.090910 7.008117 7.177394 3.917795 4.745027 2.178133 3.421618 4.841960 3.728911 6.166932 6.771742 4.795271 4.060795 7.712409 8.300377 6.664154 6.288392 0.000000 12.312087 6.200460 7.204896 5.476936 3.939406 6.253550 6.196141 8.276361 3.441648 6.778522 3.446126 6.830539 9.332022 2.180573 7.752980 2.182730 7.799857 8.537960 1.095781 8.224467 10.472419 9.461062 9.778751 10.660643 5.874495 7.361786 4.345035 6.661736 4.348162 6.772882 2.514648 8.339349 2.513094 8.420276 7.924439 0.000000 11.986031 6.523749 7.000978 5.483236 6.221210 3.942787 6.258660 8.035889 7.230123 3.441982 6.295758 3.447696 8.859674 8.163498 2.181782 7.347001 2.182259 8.510683 8.218465 1.095704 9.997756 8.785408 9.694229 10.361932 5.885365 6.973876 7.481326 4.345346 5.794453 4.350674 9.019665 2.515590 7.674537 2.513638 8.118552 9.107797 0.000000 2.913621 6.417429 4.613578 7.035836 8.106441 7.836111 5.931194 3.442980 8.463191 8.538945 9.001693 8.238059 2.174872 9.622104 9.521171 10.094225 9.248765 3.921156 10.383092 9.851712 1.094268 2.739353 3.440976 2.173011 6.723789 4.656339 8.011306 8.512803 8.988582 7.952223 10.063774 10.184722 10.857448 9.727523 5.012019 11.329855 10.727752 0.000000 5.220320 6.244780 3.967473 5.989514 7.114059 6.766557 5.348983 3.482783 7.259510 7.149665 8.266140 7.501716 2.170072 8.499356 8.168545 9.369670 8.474723 4.643978 9.480370 8.784733 2.621871 1.101815 4.865235 4.027078 5.360778 3.489622 6.585192 6.891361 8.431256 7.513053 8.829640 8.660838 10.279920 9.169308 5.606816 10.456951 9.672912 2.355882 0.000000 6.014046 5.186202 2.894977 4.616323 5.557718 5.632474 4.162880 2.921557 5.556137 6.054634 6.775272 6.551859 2.192253 6.758687 7.249942 7.787657 7.666935 4.257525 7.787491 7.982616 3.278796 1.108813 4.902080 4.493104 3.910551 2.250899 4.857103 5.695848 7.089647 6.591665 7.058281 7.779677 8.745366 8.461804 5.014540 8.743497 8.964082 3.504707 1.775450 0.000000 6.017708 5.159577 2.885590 4.583400 5.883691 5.140430 4.139869 2.916813 6.203931 5.449137 7.040740 5.890120 2.192242 7.554151 6.411373 8.251174 6.785893 4.255104 8.482190 7.025562 3.282638 1.108662 4.902649 4.495768 3.965147 2.242378 5.594480 5.265822 7.139066 6.036535 8.011435 6.916811 9.156123 7.525545 5.011175 9.521751 7.905777 3.510918 1.776009 1.793105 0.000000 2.935115 4.679280 4.663259 6.694077 7.426159 7.404649 5.147427 3.445888 8.236098 8.630645 7.640504 7.183147 3.946622 9.144975 9.526211 8.606461 8.234898 2.176754 9.316638 9.352645 3.445037 5.466486 1.093466 2.176991 7.069369 5.502901 8.352265 9.029562 7.267137 6.376837 9.883489 10.497447 8.983614 8.329777 2.515671 10.164405 10.214486 4.341850 5.936206 5.976428 5.977420 0.000000 0.3311761 0.1037261 0.0914708 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= 266 266 266 268 268 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17020 NPrTT= 86462 LenC2= 14258 LenP2D= 44362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.25D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 265 265 265 265 265 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1399.31116778838 -1399.33685803801 -0.025690249633 -1399.58379529182 -0.246937253809 -1398.77048354662 0.813311745203 -1399.66057015808 -0.890086611457 -1399.73251041211 -0.071940254031 -1399.73417489122 -0.001664479113 -1399.73429787109 -0.000122979871 -1399.73436233726 -0.000064466172 -1399.73441907357 -0.000056736308 -1399.73441750924 0.000001564332 -1399.73442001204 -0.000002502798 -1399.73442006905 -0.000000057013 -1399.73442015101 -0.000000081965 -1399.73442015598 -0.000000004966 -1399.73442015621 -0.000000000226 -1399.73442015628 -0.000000000074 -1399.73442016 17 1.394720919311e+03 -7.237000852138e+03 2.463275866541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.93187655e-01 -3.97416567e-01 1.43278745e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044872213 0.007165718 -0.011909743 -0.000572375 0.015620850 -0.068512904 0.004512582 0.000975452 -0.002170258 0.007646218 -0.001598866 0.010530130 0.005226386 -0.001876327 0.004584973 0.004832251 0.000596861 0.005046000 0.008590555 -0.016143002 0.074067468 -0.011260574 -0.002415890 0.005582544 0.000136989 -0.000690990 0.002622143 0.000140010 -0.000509643 0.002693631 0.002805263 -0.001502865 -0.011814039 0.001987134 0.006892311 -0.009899626 -0.001279897 -0.000022155 -0.000521129 -0.005759411 0.002651417 0.008773426 -0.004774934 -0.007160214 0.006559730 -0.001178488 0.004515008 -0.007799071 -0.000665358 -0.000819853 -0.009027248 -0.009637029 0.002554292 -0.015232740 -0.006686818 0.008441412 0.000039009 -0.004995082 -0.008713854 -0.003894189 0.000838754 -0.000215337 0.001279812 -0.000585936 -0.002318147 0.009900280 -0.000219766 0.000919983 -0.004057100 -0.020429089 -0.003144592 0.005040190 -0.001866151 0.002184516 -0.010294426 -0.002563620 0.000117684 -0.001738278 0.001839917 -0.003708210 0.005039931 0.001332811 0.001461436 0.006201435 -0.000132127 0.000746659 0.001210555 0.000100372 -0.001200887 0.000666760 -0.002454497 0.001464358 0.004110854 -0.001964215 -0.003523389 0.002968677 -0.000672357 0.002308243 -0.003652534 -0.000373702 -0.000590270 -0.004319484 0.003982946 -0.000891720 0.005747348 -0.003275948 0.004096759 0.000185021 -0.002440483 -0.004299827 -0.001736071 0.001437889 -0.000299415 0.001902166 0.001917766 0.000422394 -0.001039232 -0.005024880 0.002606177 0.003219998 -0.004314469 -0.004638345 0.001563084 0.000927151 0.000542271 -0.001917092 0.074067468 0.011194367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1399.74960388554 -1399.74966550982 -0.000061624283 -1399.74981435838 -0.000148848556 -1399.74980568321 0.000008675174 -1399.74981558797 -0.000009904764 -1399.74981568190 -0.000000093928 -1399.74981581938 -0.000000137486 -1399.74981582198 -0.000000002598 -1399.74981582211 -0.000000000131 -1399.74981582209 0.000000000024 -1399.74981582 10 1.393572392121e+03 -7.184847524912e+03 2.437816528184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.700293 -18.750949 -14.056910 -10.018841 -9.965139 -9.964847 -9.938037 -9.937376 -9.925786 -9.922551 -9.921405 -9.919583 -9.918972 -9.912644 -9.911157 -9.910845 -9.909278 -9.909208 -9.908761 -9.907719 -9.906214 -9.905040 -9.904450 -9.901652 -9.179308 -7.005031 -6.991339 -6.991053 -0.965482 -0.878176 -0.808508 -0.790817 -0.775093 -0.763917 -0.729883 -0.716970 -0.679885 -0.677926 -0.676632 -0.673110 -0.648181 -0.629862 -0.587745 -0.557072 -0.553384 -0.544607 -0.541517 -0.530620 -0.521993 -0.497835 -0.469809 -0.461914 -0.448119 -0.433951 -0.425829 -0.418480 -0.413908 -0.405397 -0.400386 -0.397720 -0.392803 -0.388523 -0.383182 -0.377467 -0.373633 -0.372455 -0.369176 -0.361139 -0.350239 -0.341136 -0.334971 -0.327374 -0.324059 -0.321053 -0.312811 -0.305635 -0.303131 -0.298956 -0.293327 -0.266814 -0.261005 -0.236191 -0.235646 -0.229870 -0.227000 -0.216611 -0.211882 -0.201497 -0.066785 -0.049305 -0.047630 -0.043385 -0.035399 -0.031673 -0.013084 -0.009682 0.028389 0.076361 0.086541 0.090670 0.092453 0.095668 0.100310 0.102765 0.114269 0.116976 0.127881 0.131037 0.132705 0.135085 0.135847 0.141341 0.144387 0.149456 0.157758 0.161266 0.163674 0.169721 0.173353 0.181464 0.193286 0.197702 0.204814 0.215654 0.217758 0.219843 0.232229 0.235459 0.239566 0.248007 0.252971 0.259447 0.267921 0.271056 0.275345 0.278035 0.285384 0.286229 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 0.74383 1.22403 0.97457 1.01038 1.08718 0.92854 1.78311 1.80222 1.80226 0.22886 0.22787 0.22745 0.67305 0.91088 0.91596 0.59429 0.97498 0.95680 1.13250 0.85918 0.96987 0.87204 1.31827 1.03188 1.03358 0.44102 0.36338 0.23418 1.15915 0.83108 0.82437 0.75157 0.97172 1.13102 1.01604 0.11288 0.44492 0.21500 1.17424 0.81384 0.71015 0.79939 0.86946 0.87918 0.90678 0.12375 0.10999 0.19419 1.17441 0.81391 0.75457 0.39006 0.81894 0.83315 0.92279 0.04482 -0.01626 -0.25521 1.17442 0.81391 0.75489 0.39766 0.80358 0.85186 0.91661 0.10298 -0.05665 -0.25660 1.17455 0.81394 0.78473 0.29778 0.88092 0.75040 0.83977 0.08756 0.12990 0.02980 1.17436 0.81401 0.76045 0.35240 0.81021 0.83957 0.92863 -0.08103 0.15379 -0.07356 1.17439 0.81405 0.75168 0.54691 0.83569 0.85850 0.91787 0.20375 0.16346 0.17802 1.17439 0.81404 0.75167 0.55027 0.80391 0.88165 0.92695 0.20033 0.10746 0.21382 1.17439 0.81399 0.75457 0.55589 0.82023 0.85772 0.93429 0.12610 0.11861 0.17576 1.17438 0.81401 0.75208 0.56481 0.80725 0.89290 0.91722 0.21005 0.12047 0.12908 1.17436 0.81396 0.75128 0.39978 0.91076 0.80390 0.87298 -0.11937 0.17664 -0.07323 1.17441 0.81415 0.75506 0.52301 0.82351 0.85260 0.92887 0.13938 0.12361 0.09190 1.17442 0.81414 0.75548 0.52539 0.80021 0.88401 0.91951 0.21430 0.11646 0.02302 1.17442 0.81412 0.75549 0.52599 0.82531 0.85065 0.92809 0.16674 0.10325 0.09039 1.17442 0.81411 0.75479 0.53268 0.79249 0.87598 0.93489 0.17344 0.04097 0.14533 1.17435 0.81405 0.75357 0.54617 0.94143 0.78278 0.90124 0.06794 0.21308 0.12851 1.17442 0.81417 0.75539 0.53698 0.83242 0.86275 0.90669 0.19927 0.18418 -0.02327 1.17442 0.81416 0.75530 0.53773 0.80018 0.89344 0.90892 0.20507 0.15771 -0.00408 1.17436 0.81402 0.75102 0.53714 0.92483 0.80163 0.89789 0.11589 0.21643 0.13150 1.17418 0.81430 0.72037 0.74720 0.93706 0.91488 0.88285 0.29281 0.19841 0.16385 1.17437 0.81407 0.75182 0.54328 0.90674 0.79643 0.91586 -0.02394 0.22038 0.13541 1.17449 0.81398 0.74886 0.64613 0.75814 0.84950 0.92900 -0.04570 0.21298 0.02380 0.51741 0.29364 0.49775 0.17164 0.51727 0.26464 0.51671 0.25852 0.51442 0.23495 0.51163 0.20776 0.51628 0.25896 0.51607 0.25839 0.51593 0.25856 0.51598 0.25670 0.50398 0.18300 0.51590 0.25570 0.51579 0.25448 0.51266 0.23009 0.51001 0.23928 0.50714 0.26106 0.50693 0.25820 0.51123 0.23262 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 Cl O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.066248 -0.255897 -0.457730 -0.580957 0.518820 0.497355 0.210639 0.321177 -0.444325 -0.424491 -0.331552 -0.382248 0.288936 -0.226503 -0.226926 -0.234445 -0.239093 -0.323119 -0.243016 -0.242862 -0.364718 -0.845903 -0.234429 -0.111188 0.188949 0.330615 0.218084 0.224765 0.250635 0.280612 0.224757 0.225538 0.225515 0.227316 0.313018 0.228399 0.229730 0.257247 0.250711 0.231798 0.234875 0.256153 0.00000 -7.84755016e-01 -7.06035546e-01 1.45991017e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9946 -1.7946 3.7107 4.5791 -161.9988 -143.2427 -131.8658 -3.9069 7.3340 -0.8789 -16.2964 2.4598 13.8366 -3.9069 7.3340 -0.8789 -270.5132 2.5798 37.3101 -109.9927 -1.0749 43.9157 -47.3333 1.1086 6.8040 -16.8973 -12484.2681 -2979.1890 -1335.1285 -589.1264 337.4499 -279.7297 -117.7155 113.0304 -136.4087 -2216.4696 -1983.6576 -683.0392 -110.4569 33.5621 -106.9427 0 -1399.7498158 9.469E-9 8.914E-6 -12.1159399,1.8287713,10.2871685,-2.9047113,5.4526217,-0.6534399 C01 [X(C21H18Cl1N1O1)] -0.784755 -0.7060355 1.4599102 @ 0.000012852 0.000004155 -0.000004251 0.000002825 0.000003568 -0.000014477 0.000019309 -0.000004033 -0.000018165 -0.000042645 0.000025406 0.000009420 0.000007124 -0.000000975 0.000023263 0.000013124 -0.000012370 -0.000012179 0.000010538 0.000003793 0.000032641 -0.000010752 0.000011023 0.000000634 -0.000006970 0.000001784 -0.000015833 -0.000002354 -0.000006142 -0.000009956 -0.000004910 -0.000005338 0.000009102 -0.000005284 0.000008559 0.000002902 0.000008620 0.000008984 0.000005553 0.000005359 -0.000009066 0.000008484 -0.000003041 0.000007037 0.000000286 0.000002936 0.000000707 0.000005334 -0.000004094 -0.000010266 0.000006112 -0.000002422 -0.000013753 -0.000004263 -0.000000205 0.000001617 0.000000070 0.000002380 0.000005479 -0.000015874 -0.000009157 -0.000005318 -0.000005561 -0.000001376 0.000008277 0.000002790 -0.000007711 -0.000000549 0.000009934 -0.000006579 0.000001035 0.000002254 0.000003213 -0.000009068 -0.000007309 -0.000004442 -0.000010997 -0.000007658 0.000006265 -0.000006821 0.000009757 0.000001315 -0.000001931 0.000002650 0.000004373 0.000006390 -0.000008428 0.000007273 0.000003397 -0.000001191 0.000002105 -0.000004893 0.000006243 0.000004267 -0.000002831 -0.000002864 -0.000003904 0.000000307 0.000002428 -0.000001911 0.000008758 -0.000007409 0.000000450 0.000011856 0.000001937 -0.000001687 -0.000000679 0.000008417 0.000000598 0.000000352 -0.000006177 0.000001421 -0.000002066 0.000002198 0.000004744 -0.000005702 -0.000002183 -0.000002062 -0.000004496 -0.000006263 0.000001517 -0.000011513 0.000000168 -0.000001103 0.000006322 -0.000002537 317.6837999999998 AuxInfo=1/0/N:22,19,20,14,16,15,17,9,11,10,12,23,18,21,13,5,6,24,8,4,7,1,3,2/E:(2,3)(4,5,6,7)(8,9,10,11)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,24.1/rA:42ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12;s8;s14s16;s15s17;s13;s13;s18;s1s21s23;s4;s3;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000295199 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H18ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.6837999999998 0 1 AuxInfo=1/0/N:22,19,20,14,16,15,17,9,11,10,12,23,18,21,13,5,6,24,8,4,7,1,3,2/E:(2,3)(4,5,6,7)(8,9,10,11)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,24.1/rA:42ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12;s8;s14s16;s15s17;s13;s13;s18;s1s21s23;s4;s3;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27536.inp" -scrdir="/scratch/" chk=000295199-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 000295199 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000094 0.000036 0.080065 0.026680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.996430e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1953.7088566274 284 660 284 88 88 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 42 42 42 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 0 317.6837999999998 AuxInfo=1/0/N:22,19,20,14,16,15,17,9,11,10,12,23,18,21,13,5,6,24,8,4,7,1,3,2/E:(2,3)(4,5,6,7)(8,9,10,11)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,24.1/rA:42ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12;s8;s14s16;s15s17;s13;s13;s18;s1s21s23;s4;s3;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.004524 0.000000 6.058188 2.347614 0.000000 8.469856 2.472627 2.466541 0.000000 9.389145 3.013356 3.595246 1.537750 0.000000 9.228240 3.170754 3.448465 1.541674 2.566655 0.000000 7.045126 1.266186 1.394433 1.549755 2.537540 2.552202 0.000000 4.633498 2.994112 1.425488 3.856801 4.889772 4.739015 2.544118 0.000000 9.964392 4.190379 4.276129 2.552855 1.416988 3.674405 3.556549 5.539839 0.000000 10.221009 4.559004 4.417640 2.544333 3.387372 1.418713 3.785945 5.736628 4.125708 0.000000 9.925665 3.108302 4.488878 2.579341 1.417486 3.146121 3.200266 5.635256 2.442283 4.107513 0.000000 9.250610 3.089252 4.022964 2.597937 3.434086 1.418124 2.995897 5.074157 4.745057 2.442248 3.484596 0.000000 4.118477 4.402602 2.441859 4.863863 5.957664 5.716120 3.783626 1.431902 6.402237 6.491264 6.869345 6.189345 0.000000 10.979626 5.157070 5.545840 3.861575 2.460871 4.863432 4.754221 6.721354 1.413682 5.278748 2.827543 5.789703 7.614526 0.000000 11.133615 5.561002 5.595030 3.856197 4.631423 2.461873 4.951866 6.818850 5.419628 1.412096 5.098964 2.826771 7.553180 6.459123 0.000000 10.939145 4.316834 5.705885 3.873458 2.453490 4.473295 4.487494 6.794585 2.816272 5.261716 1.411616 4.806580 8.006223 2.443461 6.190509 0.000000 10.246883 4.433883 5.285431 3.888643 4.664460 2.455802 4.374297 6.268304 5.904172 2.815612 4.611536 1.413251 7.291766 6.883333 2.441813 5.809282 0.000000 4.111061 2.895530 2.491120 4.583504 5.432727 5.381624 3.060344 1.419708 6.235358 6.563955 5.858908 5.391316 2.473958 7.276398 7.560897 6.950420 6.565617 0.000000 11.437572 5.211977 6.160070 4.381166 2.843626 5.191310 5.136928 7.278344 2.447104 5.765981 2.453511 5.818240 8.343265 1.412946 6.800503 1.414872 6.845750 7.596799 0.000000 11.149076 5.514667 5.965028 4.387633 5.163056 2.847084 5.194127 7.053925 6.194800 2.447891 5.315261 2.454617 7.914993 7.181249 1.414055 6.435600 1.413428 7.565773 7.289571 0.000000 2.793724 5.375528 3.732120 6.193842 7.239980 7.010962 4.982114 2.447070 7.699017 7.833470 8.050625 7.338868 1.413255 8.848922 8.835789 9.151397 8.396943 2.826966 9.519403 9.095420 0.000000 5.325477 5.187030 2.881268 4.902417 6.040768 5.718136 4.254531 2.574990 6.262204 6.184656 7.175372 6.462156 1.519982 7.530392 7.257854 8.300934 7.492046 3.875022 8.463727 7.855212 2.539788 0.000000 2.799056 4.247365 3.772216 5.981922 6.821136 6.746521 4.468234 2.453696 7.564569 7.895909 7.217589 6.688529 2.853170 8.564100 8.844476 8.253340 7.782611 1.410515 8.879636 8.797865 2.454665 4.373069 0.000000 1.826274 5.300780 4.232144 6.647672 7.594984 7.437427 5.242164 2.807252 8.191955 8.435000 8.187391 7.539802 2.444800 9.256697 9.397610 9.247194 8.599939 2.426590 9.744652 9.476060 1.407451 3.835210 1.405009 0.000000 8.501065 3.334253 2.479365 1.108349 2.135362 2.144875 2.171276 3.890807 2.558125 2.603650 3.445114 3.428529 4.609590 3.969999 4.001456 4.587353 4.578127 4.897975 4.801990 4.813420 6.007294 4.322579 6.233420 6.680726 0.000000 6.536783 3.216824 1.021278 2.509782 3.708752 3.466296 2.054492 2.079757 4.154513 4.135962 4.834382 4.319830 2.547572 5.499517 5.358072 6.024703 5.497619 3.373206 6.310652 5.944787 3.954721 2.395817 4.532973 4.741457 2.071966 0.000000 9.783285 4.634168 4.130087 2.744746 2.180532 3.911381 3.749980 5.385144 1.097937 4.147048 3.438605 5.160616 6.027012 2.175841 5.497811 3.914199 6.296574 6.289042 3.438994 6.445371 7.354402 5.655231 7.571697 8.018210 2.283277 3.764536 0.000000 10.428971 5.056457 4.539510 2.724305 3.429460 2.180242 4.099838 5.901210 3.789103 1.097551 4.408827 3.437707 6.501020 4.952306 2.174793 5.438748 3.913122 6.891019 5.673585 3.439719 7.890214 5.975118 8.214413 8.632285 2.361742 4.045400 3.570539 0.000000 9.705038 2.716031 4.507860 2.785754 2.176880 2.983695 3.120714 5.551469 3.434128 4.119359 1.093615 2.862712 6.875055 3.921128 4.928490 2.176204 3.938128 5.600013 3.443460 4.858065 7.989266 7.330713 6.934711 8.002141 3.830307 4.999811 4.343445 4.671420 0.000000 8.654076 2.357818 3.821079 2.813288 3.520746 2.178146 2.692124 4.686468 4.921297 3.435770 3.336531 1.095057 5.939858 5.893551 3.921790 4.647082 2.179056 4.736434 5.783951 3.445507 6.978127 6.462594 5.999752 6.990949 3.796311 4.363575 5.439550 4.344122 2.511175 0.000000 11.546722 6.118595 6.254516 4.730499 3.450677 5.765699 5.626678 7.390970 2.178193 6.031098 3.923377 6.787593 8.148408 1.095849 7.215000 3.439148 7.858832 8.026360 2.180102 8.053368 9.368070 7.934094 9.264773 9.856790 4.639357 6.095178 2.501437 5.544442 5.016964 6.939369 0.000000 11.962168 6.594303 6.435977 4.720062 5.426187 3.451286 5.900049 7.667908 6.021676 2.176129 5.969103 3.922644 8.280366 7.008473 1.095892 6.962104 3.437492 8.504410 7.435112 2.180765 9.576304 7.819724 9.770931 10.235705 4.681093 6.070747 5.986818 2.499735 5.899441 5.017665 7.653816 0.000000 11.479844 4.826997 6.508103 4.750789 3.443333 5.177333 5.225177 7.511410 3.912093 6.008649 2.173282 5.252125 8.793237 3.437142 6.787639 1.095830 6.129160 7.496805 2.179145 6.845348 9.873576 9.203001 8.750425 9.842774 5.563531 6.924910 5.010024 6.307042 2.501474 4.982148 4.346287 7.582523 0.000000 10.457023 4.842746 5.952873 4.768904 5.478887 3.444697 5.023797 6.780924 6.786825 3.911479 5.219062 2.173560 7.852414 7.696637 3.436391 6.353930 1.095884 6.878311 7.511991 2.178291 8.845674 8.203444 8.003411 8.900615 5.543737 6.289561 7.255403 5.008997 4.382019 2.502246 8.712339 4.345786 6.511797 0.000000 4.977072 2.164497 2.724283 4.295632 4.980350 5.030039 2.754940 2.172123 5.925278 6.334361 5.167648 4.863980 3.456379 6.873657 7.292538 6.225868 6.056526 1.090910 7.008116 7.177394 3.917795 4.745027 2.178133 3.421618 4.841959 3.728910 6.166931 6.771742 4.795271 4.060795 7.712409 8.300376 6.664154 6.288392 0.000000 12.312087 6.200460 7.204896 5.476937 3.939405 6.253550 6.196142 8.276361 3.441648 6.778521 3.446125 6.830539 9.332022 2.180573 7.752980 2.182730 7.799857 8.537960 1.095781 8.224467 10.472419 9.461062 9.778750 10.660643 5.874495 7.361785 4.345035 6.661736 4.348162 6.772882 2.514649 8.339349 2.513093 8.420276 7.924439 0.000000 11.986031 6.523749 7.000978 5.483236 6.221210 3.942786 6.258660 8.035889 7.230122 3.441982 6.295758 3.447696 8.859674 8.163498 2.181782 7.347001 2.182260 8.510682 8.218465 1.095703 9.997756 8.785407 9.694228 10.361932 5.885364 6.973876 7.481326 4.345346 5.794453 4.350674 9.019665 2.515589 7.674537 2.513639 8.118552 9.107797 0.000000 2.913621 6.417429 4.613577 7.035836 8.106441 7.836111 5.931193 3.442979 8.463191 8.538945 9.001693 8.238059 2.174872 9.622105 9.521171 10.094224 9.248764 3.921156 10.383091 9.851712 1.094268 2.739353 3.440976 2.173011 6.723789 4.656339 8.011306 8.512803 8.988581 7.952223 10.063773 10.184722 10.857449 9.727522 5.012019 11.329855 10.727752 0.000000 5.220320 6.244781 3.967473 5.989514 7.114059 6.766558 5.348983 3.482784 7.259511 7.149665 8.266140 7.501716 2.170072 8.499356 8.168545 9.369670 8.474723 4.643978 9.480370 8.784733 2.621871 1.101815 4.865235 4.027079 5.360778 3.489623 6.585192 6.891362 8.431256 7.513054 8.829639 8.660839 10.279920 9.169308 5.606816 10.456950 9.672911 2.355882 0.000000 6.014046 5.186203 2.894977 4.616323 5.557719 5.632475 4.162880 2.921558 5.556137 6.054634 6.775272 6.551859 2.192253 6.758688 7.249942 7.787657 7.666934 4.257524 7.787491 7.982616 3.278796 1.108813 4.902080 4.493104 3.910551 2.250899 4.857103 5.695848 7.089648 6.591666 7.058281 7.779677 8.745366 8.461804 5.014540 8.743497 8.964081 3.504706 1.775449 0.000000 6.017709 5.159578 2.885590 4.583400 5.883692 5.140430 4.139869 2.916814 6.203932 5.449138 7.040741 5.890120 2.192243 7.554152 6.411374 8.251175 6.785893 4.255105 8.482190 7.025562 3.282638 1.108662 4.902649 4.495769 3.965148 2.242378 5.594480 5.265823 7.139067 6.036536 8.011435 6.916811 9.156124 7.525545 5.011176 9.521752 7.905777 3.510918 1.776008 1.793105 0.000000 2.935114 4.679280 4.663258 6.694077 7.426159 7.404649 5.147426 3.445887 8.236098 8.630645 7.640504 7.183147 3.946621 9.144976 9.526211 8.606460 8.234898 2.176754 9.316638 9.352645 3.445036 5.466485 1.093466 2.176990 7.069368 5.502901 8.352264 9.029561 7.267137 6.376837 9.883488 10.497447 8.983614 8.329777 2.515671 10.164405 10.214485 4.341850 5.936206 5.976427 5.977420 0.000000 C21H18ClNO 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 0 317.6837999999998 AuxInfo=1/0/N:22,19,20,14,16,15,17,9,11,10,12,23,18,21,13,5,6,24,8,4,7,1,3,2/E:(2,3)(4,5,6,7)(8,9,10,11)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,24.1/rA:42ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12;s8;s14s16;s15s17;s13;s13;s18;s1s21s23;s4;s3;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3311761 0.1037261 0.0914708 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= 17020 NPrTT= 86462 LenC2= 14258 LenP2D= 44362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.25D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 264 264 265 265 265 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1399.34591653460 -1399.29548625260 0.050430281999 -1399.57349361613 -0.278007363532 -1399.61623103784 -0.042737421707 -1399.74483604501 -0.128605007172 -1399.74821192327 -0.003375878258 -1399.74952064296 -0.001308719694 -1399.74981478916 -0.000294146200 -1399.74982024091 -0.000005451751 -1399.74979521272 0.000025028189 -1399.74979465203 0.000000560692 -1399.74979564342 -0.000000991384 -1399.74979589782 -0.000000254400 -1399.74979592030 -0.000000022486 -1399.74979592204 -0.000000001738 -1399.74979592219 -0.000000000151 -1399.74979592222 -0.000000000025 -1399.74979592221 0.000000000008 -1399.74979592 18 1.393572421453e+03 -7.184847697101e+03 2.437816623099e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 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= 40470 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517638. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 5.36D+02 1.49D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.38D+02 2.08D+00. 126 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 6.96D-01 1.48D-01. 126 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 6.93D-04 3.30D-03. 98 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 8.81D-08 2.31D-05. 14 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 8.43D-12 2.91D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 2.59D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 619 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.221 -3.091 210.942 3.237 -1.026 227.223 489.415 -6.768 349.265 0.091 -1.709 516.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4899.700S 2018-04-16T18:16:23.000+02:00 -100.70029 -18.75093 -14.05691 -10.01884 -9.96513 -9.96483 -9.93804 -9.93736 -9.92579 -9.92254 -9.92141 -9.91957 -9.91897 -9.91262 -9.91117 -9.91086 -9.90929 -9.90921 -9.90877 -9.90772 -9.90621 -9.90504 -9.90446 -9.90166 -9.17931 -7.00503 -6.99134 -6.99105 -0.96548 -0.87817 -0.80850 -0.79082 -0.77510 -0.76391 -0.72989 -0.71696 -0.67988 -0.67793 -0.67664 -0.67311 -0.64818 -0.62986 -0.58774 -0.55707 -0.55338 -0.54461 -0.54152 -0.53062 -0.52199 -0.49783 -0.46982 -0.46192 -0.44812 -0.43395 -0.42583 -0.41848 -0.41391 -0.40539 -0.40038 -0.39772 -0.39280 -0.38852 -0.38318 -0.37747 -0.37363 -0.37246 -0.36917 -0.36113 -0.35024 -0.34113 -0.33497 -0.32738 -0.32405 -0.32106 -0.31281 -0.30564 -0.30313 -0.29896 -0.29333 -0.26681 -0.26100 -0.23619 -0.23565 -0.22988 -0.22700 -0.21661 -0.21188 -0.20149 -0.06678 -0.04929 -0.04763 -0.04339 -0.03540 -0.03167 -0.01307 -0.00967 0.02839 0.07636 0.08654 0.09067 0.09244 0.09567 0.10031 0.10278 0.11428 0.11698 0.12788 0.13104 0.13271 0.13509 0.13584 0.14134 0.14440 0.14946 0.15779 0.16128 0.16367 0.16974 0.17336 0.18147 0.19329 0.19770 0.20487 0.21565 0.21778 0.21985 0.23224 0.23548 0.23953 0.24800 0.25297 0.25950 0.26799 0.27106 0.27533 0.27803 0.28541 0.28624 0.29348 0.29679 0.30387 0.31318 0.31946 0.32490 0.33168 0.33833 0.34047 0.34421 0.34507 0.34961 0.35337 0.35894 0.36028 0.36488 0.36784 0.37028 0.37289 0.37483 0.37539 0.38544 0.39199 0.39218 0.39407 0.39868 0.40053 0.41124 0.41264 0.41675 0.42292 0.42577 0.43371 0.43724 0.44588 0.45610 0.45752 0.46630 0.48105 0.48377 0.48988 0.49077 0.49702 0.50185 0.51488 0.51629 0.53324 0.54598 0.57321 0.57752 0.58812 0.59584 0.61039 0.61340 0.61678 0.61991 0.62381 0.62916 0.63384 0.64174 0.64690 0.66940 0.68565 0.69066 0.69232 0.70392 0.72302 0.72931 0.73195 0.74268 0.75362 0.78678 0.80767 0.83168 0.83765 0.85237 0.87738 0.89042 0.90020 0.91214 0.91662 0.91959 0.92898 0.93583 0.93747 0.96105 0.98564 0.98977 1.00407 1.02117 1.03762 1.04707 1.04943 1.05522 1.06342 1.08497 1.08819 1.09106 1.10132 1.13601 1.14077 1.15389 1.19955 1.20574 1.20694 1.25632 1.26336 1.28909 1.32749 1.35019 1.36571 1.37638 1.38395 1.43380 1.50476 1.50877 1.54536 1.75882 5.87809 5.91059 5.91271 8.81523 22.26543 22.29265 22.37421 22.48661 22.52337 22.55006 22.55755 22.56019 22.56855 22.57492 22.61239 22.64120 22.64747 22.65971 22.68539 22.68934 22.69632 22.71563 22.77074 22.77517 22.79091 31.49799 41.57051 217.71749 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 Cl O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.066280 -0.256002 -0.457883 -0.580673 0.518619 0.497335 0.210805 0.321473 -0.444277 -0.424761 -0.331663 -0.382311 0.289189 -0.226499 -0.226905 -0.234405 -0.239042 -0.323377 -0.243031 -0.242844 -0.364793 -0.845868 -0.234494 -0.111178 0.188955 0.330611 0.218064 0.224869 0.250712 0.280671 0.224767 0.225543 0.225503 0.227326 0.312932 0.228418 0.229731 0.257276 0.250702 0.231785 0.234866 0.256134 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 C C C C C C C C C C C C C C C C C C C C C -0.066280 -0.256002 -0.127272 -0.391717 0.518619 0.497335 0.210805 0.321473 -0.226213 -0.199892 -0.080951 -0.101640 0.289189 -0.001732 -0.001362 -0.008902 -0.011716 -0.010445 -0.014612 -0.013113 -0.107517 -0.128515 0.021640 -0.111178 0.00000 8.66369778e-01 3.40729688e-01 1.54239163e+00 3.11221408e+02 -3.09058788e+00 2.10941712e+02 3.23734146e+00 -1.02640870e+00 2.27223162e+02 -6.3234 -3.1859 0.0012 0.0019 0.0023 2.2276 4.7124 17.7686 26.2376 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.5843 17.4513 25.8774 33.3943 53.9286 58.3142 63.5317 113.5437 142.0539 162.3507 176.7316 183.0081 199.9913 212.4203 231.6335 246.1356 278.6489 293.9076 326.2162 359.4112 388.7480 402.2966 404.1774 439.1907 445.8643 476.8247 499.2276 525.6940 538.9703 557.1622 608.0939 615.4899 615.8233 625.3350 656.2745 694.7344 702.4023 706.7982 721.8824 730.7013 754.5494 778.4891 805.3785 839.8780 843.7139 846.1175 856.4983 858.6030 868.6574 870.3440 912.1182 927.5948 954.0670 968.5070 977.2941 982.0639 988.7010 989.6338 991.4252 993.2196 1000.8345 1027.2708 1029.4769 1043.2201 1078.7275 1088.3131 1088.9844 1111.3407 1150.9981 1171.5840 1172.6402 1179.8216 1189.3211 1193.3645 1194.5627 1194.9945 1238.0388 1263.6782 1276.7711 1300.2152 1334.1693 1342.5011 1369.3334 1381.9121 1385.6623 1398.0731 1399.7760 1440.0546 1441.6524 1450.5821 1479.0053 1480.6444 1480.9717 1484.6867 1507.8960 1587.1963 1591.1795 1593.9563 1607.4439 1609.5931 1611.7141 1623.2600 2957.2227 2982.1098 3027.4308 3092.6720 3108.8430 3113.8275 3127.0625 3127.4623 3139.3819 3140.7872 3150.8893 3156.1852 3158.0911 3164.2953 3168.2220 3173.3097 3196.2556 3545.8623 4.7713 5.5653 4.0080 4.0590 5.2882 6.7483 5.7722 6.5247 4.7262 3.3072 4.2475 2.6381 1.5700 4.9117 5.3679 4.5211 4.5474 5.3572 8.0635 5.2166 9.0325 2.7954 2.8514 3.8995 3.0593 3.4848 3.8117 5.1177 4.2649 4.0214 4.9013 6.3780 6.3421 1.2392 6.6136 4.3000 1.9628 1.8110 3.9296 3.7211 1.9905 2.5418 4.9982 1.3778 1.2742 4.0676 1.2810 4.0515 4.7417 1.3518 1.6515 1.5855 3.5985 1.3948 1.3209 1.3835 1.5485 5.2190 5.8889 1.3652 1.3246 2.2345 2.2494 1.5140 1.6294 1.9371 1.6323 2.1692 2.0639 1.0939 1.1180 2.2377 1.1425 1.9994 1.1792 1.8143 1.6632 1.5312 1.9199 1.7488 1.2611 1.3648 6.2406 7.0480 6.8103 1.2653 3.7155 2.1575 2.1607 1.8058 2.2223 1.4742 1.3635 1.5842 1.8446 6.4913 6.0458 6.1281 6.0741 7.1425 5.5960 4.3069 1.0401 1.0838 1.0980 1.0948 1.0878 1.0874 1.0864 1.0866 1.0920 1.0926 1.0954 1.0927 1.0976 1.1014 1.0913 1.0972 1.0954 1.0757 0.0001 0.0010 0.0016 0.0027 0.0091 0.0135 0.0137 0.0496 0.0562 0.0514 0.0782 0.0521 0.0370 0.1306 0.1697 0.1614 0.2080 0.2727 0.5056 0.3970 0.8043 0.2666 0.2744 0.4432 0.3583 0.4668 0.5597 0.8333 0.7299 0.7355 1.0678 1.4236 1.4171 0.2855 1.6783 1.2228 0.5706 0.5330 1.2065 1.1706 0.6677 0.9076 1.9102 0.5726 0.5344 1.7157 0.5537 1.7597 2.1081 0.6033 0.8095 0.8038 1.9299 0.7708 0.7433 0.7862 0.8918 3.0115 3.4104 0.7935 0.7817 1.3893 1.4046 0.9708 1.1171 1.3518 1.1405 1.5785 1.6110 0.8847 0.9057 1.8352 0.9521 1.6776 0.9914 1.5265 1.5020 1.4406 1.8440 1.7419 1.3226 1.4492 6.8944 7.9301 7.7042 1.4572 4.2893 2.6361 2.6459 2.2388 2.8642 1.9042 1.7620 2.0575 2.4711 9.6347 9.0187 9.1733 9.2470 10.9027 8.5645 6.6864 5.3592 5.6785 5.9294 6.1696 6.1944 6.2121 6.2592 6.2618 6.3409 6.3500 6.4073 6.4134 6.4495 6.4975 6.4537 6.5098 6.5932 7.9688 1.0727 0.0195 0.0084 0.0349 0.3083 2.2140 0.6763 4.8896 3.7460 1.1929 0.3363 1.1351 0.6409 3.8530 0.6174 0.6654 0.0678 3.9529 0.9204 0.5900 29.9031 0.1430 0.1217 0.0164 9.3794 4.8507 14.2014 3.0600 22.0849 0.8650 14.9695 0.4614 0.1395 43.4931 21.6092 4.6936 46.2243 57.1953 2.6533 43.1590 30.4304 23.1972 2.4327 47.6875 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