Gaussian 09 GINC-KIMIK2098 CBGUSER 000145738 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 305.0972999999998 0 1 AuxInfo=1/0/N:13,10,7,20,17,16,12,8,18,6,9,19,21,14,11,15,1,2,4,5,3/CRV:4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:42ClClNNN2CCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s3;s3;s4;s1s9;s10;s11;s5s14;s11;s14;s5s16;s15;s17;s2s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14751.inp" -scrdir="/scratch/" chk=000145738.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145738 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 35 14 14 14 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 34.9688527 34.9688527 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 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 3 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 12 21 6 9 10 8 11 32 15 18 7 22 23 8 24 25 26 27 12 28 29 13 30 31 14 16 33 34 35 36 37 15 17 19 18 38 20 39 40 21 41 21 42 1.7798 1.7211 1.4578 1.4641 1.464 1.4277 1.415 1.0111 1.3464 1.3527 1.5319 1.0941 1.0985 1.5283 1.0995 1.0953 1.0959 1.0968 1.5209 1.0982 1.094 1.5194 1.0928 1.0971 1.4015 1.3873 1.0904 1.0946 1.0956 1.0943 1.0961 1.4106 1.4051 1.3921 1.3801 1.0832 1.3918 1.0853 1.0852 1.3971 1.0895 1.3893 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 8 8 11 15 3 3 3 7 7 22 6 6 6 8 8 24 4 4 4 7 7 26 3 3 3 12 12 28 3 3 3 13 13 30 4 4 14 1 1 1 9 9 33 10 10 10 35 35 36 11 11 15 5 5 14 11 11 18 14 14 20 5 5 16 15 15 21 17 17 21 2 2 19 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 9 10 10 11 32 32 18 7 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 16 16 9 33 34 33 34 34 35 36 37 36 37 37 15 17 17 14 19 19 18 38 38 20 39 39 16 40 40 21 41 41 21 42 42 19 20 20 110.6287 110.6228 110.2753 122.7373 118.1207 118.1388 118.2143 111.9545 111.5443 110.9518 107.1649 108.4907 106.49 114.5947 106.9562 112.0449 108.009 110.1505 104.4458 110.7166 111.1035 110.1992 108.9983 107.9452 107.7744 109.9988 111.1486 111.6071 110.295 106.0491 107.5984 111.1848 111.43 112.1431 103.9939 109.9373 107.7968 121.7582 118.0472 120.1946 110.2857 103.6766 107.7357 113.7949 111.8004 109.091 111.803 112.4834 109.6026 108.9665 107.2878 106.4287 118.0791 121.5815 120.3393 121.8544 120.0907 118.0549 117.5448 124.1341 118.3204 120.3965 122.8978 116.704 124.1128 115.0223 120.8648 121.6205 118.9669 119.4126 119.5795 119.4194 121.0011 119.9783 120.0124 120.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 11 11 11 32 32 32 8 8 32 32 18 18 15 15 3 3 3 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 16 16 4 4 14 14 11 11 17 17 11 11 15 15 5 5 14 14 11 11 38 38 14 14 39 39 15 15 41 41 17 17 42 42 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 7 22 23 7 22 23 12 28 29 12 28 29 13 30 31 13 30 31 7 26 27 7 26 27 14 16 14 16 14 19 16 40 8 24 25 8 24 25 8 24 25 4 26 27 4 26 27 4 26 27 1 33 34 1 33 34 1 33 34 35 36 37 35 36 37 35 36 37 15 17 15 17 18 38 18 38 5 19 5 19 20 39 20 39 21 41 21 41 5 40 5 40 21 42 21 42 2 20 2 20 2 19 2 19 -57.4997 -177.5821 63.8666 -179.9992 59.9184 -58.6329 178.377 -59.1735 60.9521 -58.9209 63.5286 -176.3458 -59.9992 -175.5129 63.5425 177.2952 61.7815 -59.1631 176.737 55.47 -63.9134 -14.9452 -136.2122 104.4045 179.9337 -0.0039 11.6178 -168.3197 0.0047 179.9971 -0.0021 179.9125 -57.9844 -177.6557 68.4634 64.6244 -55.0469 -168.9277 179.2411 59.5698 -54.311 -57.6931 64.8091 -178.3914 61.3891 -176.1087 -59.3091 174.8867 -62.6111 54.1884 -179.3297 64.6634 -59.4864 57.7178 -58.2892 177.561 -58.5019 -174.5089 61.3414 -47.6274 75.3573 -166.4581 72.4003 -164.615 -46.4304 -172.4192 -49.4345 68.75 -179.9351 0.0625 0.0011 179.9988 179.9399 0.2479 0.0013 -179.6907 -0.0043 -179.9968 179.998 0.0055 -179.9976 0.495 0.0 -179.5074 -179.9953 0.0041 -0.0026 179.9968 -0.0009 -179.9108 179.7095 -0.2004 -0.0086 -179.8927 179.5285 -0.3557 179.9963 -0.0059 -0.0031 179.9948 -179.9907 0.0114 -0.1085 179.8937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 252 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= 15576 NPrTT= 76747 LenC2= 13028 LenP2D= 40402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.34D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00272 0.00344 0.00424 0.00453 0.00629 0.00773 0.00981 0.01239 0.01511 0.01799 0.01956 0.02036 0.02060 0.02100 0.02120 0.02149 0.02156 0.02182 0.02195 0.02214 0.02239 0.02297 0.02338 0.02346 0.03595 0.04303 0.04520 0.04779 0.04880 0.05096 0.05458 0.05542 0.05562 0.05656 0.05685 0.05718 0.05831 0.06002 0.08425 0.09019 0.09328 0.09559 0.09684 0.12213 0.12457 0.12775 0.12946 0.13255 0.15507 0.15805 0.15863 0.15984 0.16000 0.16004 0.16012 0.16014 0.16065 0.16123 0.16435 0.19099 0.20363 0.21403 0.21951 0.21999 0.22295 0.22410 0.22673 0.22730 0.23239 0.24071 0.24532 0.24825 0.24975 0.25102 0.25298 0.26546 0.26923 0.29781 0.30440 0.31211 0.31336 0.31785 0.33738 0.33898 0.33965 0.34063 0.34072 0.34111 0.34186 0.34218 0.34273 0.34304 0.34419 0.34550 0.34673 0.34801 0.34867 0.35083 0.35262 0.35380 0.35441 0.35628 0.36816 0.37987 0.39188 0.40890 0.40987 0.41991 0.43149 0.44231 0.44818 0.45713 0.45844 0.46531 0.46977 0.47836 0.50196 0.53134 0.54047 RFO step: Lambda=-1.78824110D-07. 1 2 3 0.00276994 0.00000339 0.00000000 0.00000165 0.00000082 0.00000082 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 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 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 3.58785 3.44929 2.80060 2.79819 2.81333 2.78042 2.61537 1.92721 2.62884 2.55167 2.92714 2.08863 2.10946 2.91050 2.09918 2.09080 2.09148 2.10007 2.90088 2.10266 2.08839 2.91050 2.09036 2.11210 2.75426 2.67216 2.07900 2.07766 2.08665 2.08794 2.08946 2.73865 2.70315 2.70883 2.68592 2.06428 2.64351 2.07276 2.07345 2.62657 2.06487 2.68854 2.06616 1.99780 2.00581 1.99279 2.16805 2.03168 2.06477 2.02525 1.96117 1.88496 1.94726 1.89906 1.90541 1.86271 1.96644 1.91017 1.91127 1.92464 1.89502 1.85275 1.93189 1.90838 1.93105 1.88017 1.92721 1.88369 1.90338 1.96337 1.91838 1.91481 1.89988 1.86291 1.97304 1.87774 1.93810 1.89831 1.91717 1.85484 2.10387 2.13130 2.04798 1.91671 1.84042 1.85063 1.96610 1.95352 1.92939 1.92758 1.95545 1.92637 1.87886 1.89476 1.87880 2.05582 2.15733 2.07003 2.16064 2.04066 2.08187 2.09051 2.11658 2.07597 2.12201 2.11370 2.04741 2.18607 2.01949 2.07758 2.08817 2.05508 2.13994 2.07082 2.11423 2.09813 2.08865 2.06114 2.13339 -1.39034 2.79814 0.75629 2.53589 0.44119 -1.60066 2.35790 -1.79680 0.27639 -1.56243 0.56606 2.63924 -1.30681 2.88016 0.85717 2.61717 0.52096 -1.50204 2.91482 0.84623 -1.22616 -0.43737 -2.50596 1.70483 3.12236 -0.02820 0.19506 -2.95550 0.00284 3.14087 0.00770 3.13976 -1.15611 2.97908 0.95480 0.93039 -1.21760 3.04130 2.95711 0.80912 -1.21517 -1.23898 0.84666 2.89977 0.90092 2.98656 -1.24352 2.92404 -1.27350 0.77960 3.10188 1.05625 -1.13073 0.94430 -1.10133 2.99487 -1.08833 -3.13396 0.96224 -1.04846 1.04592 3.13940 1.03594 3.13033 -1.05938 3.05931 -1.12949 0.96399 -3.13835 0.00808 0.01179 -3.12496 -3.13548 0.02291 -0.00258 -3.12738 -0.01254 3.13269 3.12445 -0.01350 -3.13451 0.01884 0.01197 -3.11787 -3.13232 0.00715 0.00588 -3.13783 -0.00789 -3.13966 3.11730 -0.01447 -0.00256 -3.13882 3.12770 -0.00855 3.14105 0.00381 0.00169 -3.13555 3.14029 -0.00559 -0.00659 3.13072 0.00002 0.00004 0.00003 0.00001 0.00007 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00008 -0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00001 0.00002 0.00000 0.00003 0.00000 -0.00006 0.00001 0.00004 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00012 0.00003 0.00002 0.00003 0.00007 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00000 -0.00003 -0.00005 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 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-0.00105 -0.00088 -0.00098 0.00026 0.00018 0.00012 0.00004 0.00003 0.00000 -0.00002 0.00007 0.00088 0.00085 0.00082 0.00055 0.00052 0.00050 0.00070 0.00066 0.00064 0.00003 -0.00008 -0.00006 -0.00008 -0.00019 -0.00017 0.00001 -0.00010 -0.00008 -0.00032 -0.00020 -0.00029 -0.00022 -0.00010 -0.00019 -0.00043 -0.00031 -0.00040 0.00075 0.00076 0.00069 0.00062 0.00063 0.00056 0.00083 0.00084 0.00077 -0.00012 -0.00007 -0.00004 0.00000 0.00013 0.00014 0.00005 0.00006 0.00000 0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00011 -0.00003 -0.00012 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00004 0.00017 0.00023 0.00044 0.00029 0.00049 0.00006 0.00009 0.00003 0.00004 -0.00003 -0.00037 -0.00004 -0.00006 -0.00005 0.00004 0.00003 -0.00011 0.00000 -0.00015 0.00001 -0.00005 -0.00013 0.00004 -0.00005 0.00003 -0.00003 0.00000 -0.00006 -0.00002 0.00000 0.00000 -0.00006 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00003 -0.00002 -0.00050 -0.00060 -0.00083 0.00018 -0.00020 -0.00017 -0.00003 -0.00037 0.00000 0.00004 -0.00016 0.00033 0.00018 -0.00018 -0.00008 0.00032 0.00011 -0.00005 -0.00010 -0.00001 -0.00014 0.00016 -0.00015 -0.00004 0.00016 -0.00061 0.00010 -0.00007 0.00025 0.00023 0.00013 -0.00010 -0.00009 -0.00020 0.00010 0.00032 -0.00002 -0.00012 0.00016 -0.00004 0.00019 -0.00006 -0.00012 -0.00014 0.00004 0.00008 0.00005 0.00012 -0.00005 -0.00010 0.00004 -0.00006 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00007 0.00006 0.00002 0.00003 -0.00005 -0.00007 -0.00004 0.00011 -0.00007 0.00007 0.00000 -0.00002 -0.00008 0.00010 -0.00203 -0.00161 -0.00185 0.00048 0.00091 0.00067 0.00368 0.00364 0.00381 0.00129 0.00125 0.00143 -0.00080 -0.00080 -0.00061 0.00156 0.00156 0.00175 -0.00283 -0.00255 -0.00276 -0.00390 -0.00363 -0.00384 -0.00012 -0.00018 0.00098 0.00092 0.00018 0.00017 0.00003 0.00006 0.00060 0.00064 0.00063 0.00026 0.00030 0.00029 0.00057 0.00061 0.00060 -0.00003 -0.00029 -0.00020 -0.00018 -0.00044 -0.00035 -0.00027 -0.00053 -0.00045 -0.00112 -0.00109 -0.00112 -0.00100 -0.00097 -0.00100 -0.00143 -0.00139 -0.00143 0.00011 0.00009 0.00006 0.00000 -0.00002 -0.00005 0.00020 0.00019 0.00015 0.00002 -0.00005 0.00007 0.00001 0.00018 0.00035 0.00013 0.00029 -0.00024 -0.00022 -0.00018 -0.00016 0.00021 0.00035 0.00015 0.00028 0.00007 0.00007 0.00005 0.00005 -0.00019 -0.00022 -0.00036 -0.00038 -0.00002 0.00003 -0.00015 -0.00010 0.00006 0.00008 0.00006 0.00008 -0.00007 -0.00010 -0.00012 -0.00015 3.58802 3.44953 2.80104 2.79848 2.81382 2.78048 2.61546 1.92724 2.62888 2.55164 2.92677 2.08859 2.10940 2.91045 2.09922 2.09083 2.09138 2.10008 2.90072 2.10267 2.08834 2.91037 2.09039 2.11205 2.75429 2.67213 2.07900 2.07759 2.08663 2.08794 2.08946 2.73859 2.70313 2.70883 2.68589 2.06427 2.64351 2.07277 2.07345 2.62654 2.06485 2.68851 2.06613 1.99731 2.00521 1.99196 2.16824 2.03148 2.06460 2.02522 1.96079 1.88495 1.94731 1.89890 1.90574 1.86289 1.96626 1.91009 1.91158 1.92474 1.89497 1.85265 1.93189 1.90824 1.93122 1.88002 1.92717 1.88385 1.90277 1.96347 1.91831 1.91506 1.90011 1.86303 1.97294 1.87765 1.93790 1.89840 1.91749 1.85482 2.10375 2.13146 2.04794 1.91691 1.84036 1.85051 1.96596 1.95357 1.92947 1.92763 1.95557 1.92631 1.87876 1.89480 1.87873 2.05584 2.15730 2.07004 2.16065 2.04064 2.08189 2.09054 2.11658 2.07595 2.12202 2.11363 2.04747 2.18609 2.01953 2.07753 2.08810 2.05504 2.14005 2.07075 2.11429 2.09813 2.08863 2.06106 2.13348 -1.39237 2.79653 0.75444 2.53637 0.44210 -1.59999 2.36159 -1.79316 0.28021 -1.56113 0.56731 2.64067 -1.30761 2.87937 0.85656 2.61873 0.52252 -1.50029 2.91200 0.84368 -1.22892 -0.44127 -2.50959 1.70099 3.12224 -0.02838 0.19604 -2.95458 0.00302 3.14104 0.00773 3.13982 -1.15551 2.97973 0.95543 0.93065 -1.21730 3.04160 2.95767 0.80972 -1.21457 -1.23901 0.84637 2.89957 0.90074 2.98612 -1.24387 2.92377 -1.27404 0.77916 3.10076 1.05517 -1.13185 0.94330 -1.10230 2.99387 -1.08976 -3.13535 0.96081 -1.04836 1.04601 3.13946 1.03594 3.13031 -1.05943 3.05951 -1.12930 0.96414 -3.13834 0.00804 0.01186 -3.12495 -3.13529 0.02326 -0.00246 -3.12709 -0.01278 3.13247 3.12428 -0.01366 -3.13430 0.01919 0.01212 -3.11759 -3.13225 0.00721 0.00593 -3.13779 -0.00808 -3.13988 3.11694 -0.01485 -0.00259 -3.13879 3.12755 -0.00866 3.14111 0.00389 0.00175 -3.13547 3.14022 -0.00568 -0.00671 3.13057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000019 0.009066 0.002770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.939176e-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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 12 21 6 9 10 8 11 32 15 18 7 22 23 8 24 25 26 27 12 28 29 13 30 31 14 16 33 34 35 36 37 15 17 19 18 38 20 39 40 21 41 21 42 1.8986 1.8253 1.482 1.4807 1.4887 1.4713 1.384 1.0198 1.3911 1.3503 1.549 1.1053 1.1163 1.5402 1.1108 1.1064 1.1068 1.1113 1.5351 1.1127 1.1051 1.5402 1.1062 1.1177 1.4575 1.414 1.1002 1.0994 1.1042 1.1049 1.1057 1.4492 1.4304 1.4335 1.4213 1.0924 1.3989 1.0969 1.0972 1.3899 1.0927 1.4227 1.0934 -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 = -0.0001|-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 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 6 6 9 8 8 11 15 3 3 3 7 7 22 6 6 6 8 8 24 4 4 4 7 7 26 3 3 3 12 12 28 3 3 3 13 13 30 4 4 14 1 1 1 9 9 33 10 10 10 35 35 36 11 11 15 5 5 14 11 11 18 14 14 20 5 5 16 15 15 21 17 17 21 2 2 19 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 9 10 10 11 32 32 18 7 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 16 16 9 33 34 33 34 34 35 36 37 36 37 37 15 17 17 14 19 19 18 38 38 20 39 39 16 40 40 21 41 41 21 42 42 19 20 20 114.4658 114.9244 114.1786 124.2203 116.4068 118.3027 116.0385 112.3666 108.0 111.5699 108.8079 109.1721 106.7254 112.6686 109.4449 109.5075 110.2735 108.5767 106.1549 110.6894 109.3421 110.6413 107.726 110.4209 107.9272 109.0558 112.4929 109.9149 109.7105 108.8553 106.7367 113.0469 107.5864 111.0452 108.7649 109.8455 106.2746 120.5431 122.1145 117.3405 109.8196 105.4483 106.0334 112.6492 111.9287 110.5461 110.4421 112.039 110.3726 107.6508 108.5617 107.6471 117.7897 123.606 118.6037 123.7958 116.9213 119.2826 119.7777 121.2713 118.9442 121.5824 121.1061 117.3082 125.2526 115.7085 119.0367 119.6434 117.7472 122.6093 118.649 121.1362 120.2141 119.6711 118.0944 122.234 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 11 11 11 32 32 32 8 8 32 32 18 18 15 15 3 3 3 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 16 16 4 4 14 14 11 11 17 17 11 11 15 15 5 5 14 14 11 11 38 38 14 14 39 39 15 15 41 41 17 17 42 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 7 22 23 7 22 23 12 28 29 12 28 29 13 30 31 13 30 31 7 26 27 7 26 27 14 16 14 16 14 19 16 40 8 24 25 8 24 25 8 24 25 4 26 27 4 26 27 4 26 27 1 33 34 1 33 34 1 33 34 35 36 37 35 36 37 35 36 37 15 17 15 17 18 38 18 38 5 19 5 19 20 39 20 39 21 41 21 41 5 40 5 40 21 42 21 42 2 20 2 20 2 19 2 -79.6608 160.3217 43.3321 145.2959 25.2783 -91.7112 135.098 -102.9488 15.836 -89.5205 32.4327 151.2175 -74.8744 165.0213 49.112 149.9529 29.8486 -86.0607 167.0071 48.4857 -70.2538 -25.0594 -143.5808 97.6797 178.8981 -1.6159 11.1761 -169.3379 0.1624 179.9586 0.4411 179.8951 -66.2403 170.6889 54.706 53.3076 -69.7632 174.2539 169.4297 46.3589 -69.624 -70.9884 48.5101 166.1444 51.6187 171.1172 -71.2485 167.5351 -72.9664 44.668 177.7247 60.5189 -64.7863 54.1043 -63.1015 171.5933 -62.3568 -179.5626 55.1322 -60.0726 59.9269 179.8743 59.3552 179.3546 -60.6979 175.2857 -64.7148 55.2326 -179.8145 0.4631 0.6756 -179.0468 -179.6496 1.3125 -0.148 -179.1858 -0.7186 179.4898 179.0181 -0.7735 -179.594 1.0795 0.6857 -178.6408 -179.4686 0.4096 0.3371 -179.7847 -0.4521 -179.8893 178.6082 -0.829 -0.1468 -179.8411 179.2042 -0.4901 179.9691 0.2184 0.0971 -179.6536 179.9254 -0.3201 -0.3774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.0972999999998 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10.464576 3.911863 3.037763 4.929205 3.897742 4.636703 5.783944 0.000000 2.996973 11.748506 2.128071 5.147051 8.930884 2.511573 2.899551 4.006253 1.105127 3.388744 6.298816 2.162011 4.639177 7.485531 8.693097 6.630374 7.736645 7.982949 9.906058 9.056034 10.042506 3.579426 2.425049 3.621025 2.338990 3.850577 4.523005 1.779771 0.000000 4.370205 10.793420 2.105975 5.445048 7.934654 3.412718 4.595090 4.893823 2.523490 1.106168 6.033416 2.923763 2.166066 6.965822 7.835913 6.156172 7.373820 7.140857 8.928567 8.504790 9.204666 3.599217 3.874036 5.522394 4.792678 4.159219 5.806972 2.415506 3.588098 0.000000 5.492917 9.918796 2.158848 5.015145 7.891397 2.717086 4.211774 4.782931 2.992030 1.117674 5.755656 4.059632 2.188632 6.450209 7.483257 6.276306 6.519360 7.317371 8.415708 7.555512 8.429704 2.576831 2.911723 4.869223 4.685469 4.391125 5.833519 2.804211 3.738276 1.779255 0.000000 7.849582 6.685261 4.214284 1.019834 4.858238 3.137604 2.573343 2.130625 5.418041 4.847478 2.072176 6.160920 4.470986 2.640675 4.070735 3.348864 2.594828 4.520604 5.052722 3.948809 4.982987 2.647040 3.824345 2.372529 3.602407 2.951421 2.745294 6.221373 5.348136 5.864441 5.136313 0.000000 2.434711 12.121471 2.748687 5.918947 8.443549 4.160227 4.677720 4.853591 2.206242 3.055303 6.537797 1.100158 3.882090 7.790501 8.617744 6.301547 8.460912 7.351529 9.911083 9.748780 10.390615 4.809802 4.691884 5.746830 4.360816 3.991107 5.383045 2.571647 3.100253 2.433958 3.945931 6.540259 0.000000 2.442656 11.856689 2.771909 5.153864 8.063688 3.741834 3.655946 3.822667 2.196777 3.800108 5.913875 1.099448 4.531175 7.298437 8.219655 5.691333 7.990452 6.889958 9.583404 9.360537 10.060432 4.592822 4.319092 4.689034 3.054592 3.152666 4.067178 3.104497 2.493468 3.664009 4.698758 5.780347 1.807804 0.000000 5.848111 8.863231 2.797545 3.961048 5.507042 3.629433 4.302276 3.796027 3.945483 2.186175 4.051259 4.017199 1.104209 4.940584 5.569597 3.938781 5.664018 4.732267 6.717937 6.774642 7.220634 3.383067 4.586772 5.229719 4.810219 2.912687 4.679670 4.438851 4.803780 2.503756 3.107755 4.636803 3.535100 4.107066 0.000000 6.740267 7.693679 2.821142 3.228679 5.335875 2.945928 3.826081 3.556841 4.264740 2.206811 3.498459 4.904262 1.104891 4.063726 4.950107 4.006066 4.391203 4.884105 5.919339 5.444418 6.109636 2.207174 3.793992 4.470727 4.653141 3.143257 4.621124 4.688293 4.913204 3.103223 2.585123 3.568084 4.711171 5.029747 1.783235 0.000000 6.739893 8.789594 3.475725 4.947455 6.365510 4.160007 5.262111 5.073420 4.620274 2.186408 5.065032 5.054135 1.105697 5.572906 6.189706 5.261163 5.965571 5.905586 7.068034 6.856363 7.347174 3.641049 4.850831 6.027946 5.897327 4.405151 6.092987 4.734134 5.530957 2.512246 2.499533 5.349699 4.515760 5.441028 1.794197 1.784393 0.000000 7.255044 7.933121 4.772888 2.727396 3.418553 4.818162 4.158549 2.653063 5.762419 5.266280 2.190080 5.543203 4.476647 3.462707 3.872631 1.092371 4.719087 2.171692 5.305271 5.926979 6.142589 4.716422 5.903525 4.807993 4.584940 2.250265 2.646879 6.742853 6.056788 5.795005 6.162943 3.728410 5.557823 4.827262 3.741222 4.181953 5.314540 0.000000 9.625467 4.930202 5.702610 2.674688 4.698713 4.629548 4.451440 4.053044 7.033382 5.942800 2.817302 7.882315 5.286437 2.206909 3.482981 4.210989 1.096860 4.920459 3.931326 2.137254 3.408857 3.790756 5.151745 4.102109 5.521632 4.702718 4.635105 7.683138 7.056406 7.012822 6.000889 1.986332 8.131686 7.610494 5.624474 4.200568 5.872386 4.973830 0.000000 9.397510 7.266853 6.928389 4.620050 2.076668 7.037346 6.537503 5.028841 8.009876 7.056217 3.440432 7.692972 5.883438 3.887183 3.309019 2.176683 5.313309 1.097223 4.482058 6.093031 5.718913 6.699840 8.134889 7.087409 7.053575 4.647131 5.005811 8.901393 8.435759 7.505472 7.911900 5.481120 7.471695 7.042003 5.092117 5.572974 6.379516 2.482588 6.008049 0.000000 12.625489 2.958167 9.049895 5.897312 2.586518 8.602144 8.361011 7.180311 10.461665 8.886738 4.656742 10.749618 7.538236 3.464906 2.169604 4.813394 3.927672 3.930278 1.092680 3.464879 2.182374 7.773552 9.471025 8.426845 9.287011 7.294076 7.447882 11.181924 10.810605 9.668722 9.264367 6.080186 10.601192 10.321301 7.361421 6.725685 7.718651 5.869026 5.023911 4.582490 0.000000 12.004325 2.909622 7.974254 5.023678 5.339920 6.961718 6.913234 6.462917 9.357292 7.953990 4.717485 10.225801 7.097434 3.464693 3.951248 5.910674 2.175785 6.108340 3.444399 1.093364 2.187502 6.013192 7.394642 6.508127 7.985989 7.029300 6.975405 9.911841 9.441494 9.001930 7.874637 4.439495 10.372217 9.996446 7.485539 6.003335 7.398983 6.877083 2.467766 7.176389 4.361147 0.000000 0.6129457 0.0813233 0.0782560 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 244 244 245 245 246 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 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= 15576 NPrTT= 76747 LenC2= 12866 LenP2D= 39780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.13D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 241 242 242 242 242 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1705.02949200945 -1705.12290392521 -0.093411915764 -1705.33608304457 -0.213179119351 -1705.28827763167 0.047805412896 -1705.39345599960 -0.105178367927 -1705.39993079345 -0.006474793855 -1705.40016758523 -0.000236791784 -1705.40028709563 -0.000119510396 -1705.40029159809 -0.000004502459 -1705.40011295061 0.000178647481 -1705.40011380044 -0.000000849832 -1705.40011359467 0.000000205771 -1705.40011416341 -0.000000568742 -1705.40011417128 -0.000000007865 -1705.40011417216 -0.000000000884 -1705.40011417227 -0.000000000110 -1705.40011417227 0.000000000003 -1705.40011417228 -0.000000000015 -1705.40011417 18 1.700457290570e+03 -7.708121870622e+03 2.453973681643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645359. IVT= 237858 IEndB= 237858 NGot= 2818572288 MDV= 2168659350 LenX= 2168659350 LenY= 2168587085 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70332820e+00 1.23825049e+00 1.20426895e+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 17 7 7 7 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 0.034225925 -0.028879957 0.004848691 -0.038483668 0.022025875 -0.008505808 -0.001300742 -0.003914590 -0.005291293 -0.036966165 -0.000281196 -0.016451982 -0.006122358 -0.037833808 -0.015289091 -0.006784684 -0.012496322 0.008558319 -0.003106026 0.003806605 0.010516745 0.015945562 -0.003470180 0.005429645 -0.000522854 -0.007312873 -0.010689051 -0.016696892 0.005599845 -0.013601182 0.059067700 0.007929892 0.028065197 -0.015430252 0.015455308 -0.009170733 -0.004046874 0.013112736 -0.000713728 0.005779637 0.018826215 0.009322173 0.005465878 0.004831828 0.004013092 0.013216033 -0.009267122 0.001326554 -0.008678243 0.012928488 0.000639113 -0.029186291 -0.006827264 -0.015235427 -0.033165117 0.014214411 -0.008976962 0.017563066 0.016732051 0.013139647 0.018456941 -0.036429220 -0.004561069 -0.003065194 0.004496032 -0.006279837 0.009387752 0.008343814 0.008468737 -0.002569409 0.002585861 0.006977371 0.003961573 -0.003867602 -0.000776910 0.001077421 -0.002252062 -0.007416952 0.000264671 -0.010281209 0.005156761 0.011979065 0.004701176 0.006050889 -0.003461437 -0.003086578 0.004574791 0.005563452 -0.006766497 -0.003173533 0.011495120 0.006764437 0.006465369 -0.000032434 0.005724719 0.001962503 -0.002231650 0.005746937 -0.001677874 -0.005135677 -0.000414722 -0.000218991 -0.003096922 -0.004961077 -0.000660562 -0.003724751 0.003232394 0.005027677 0.000953148 0.005038246 -0.004194960 0.005557856 0.000152505 0.002607840 0.006000575 0.002117354 0.002589523 0.000996965 -0.007638668 -0.002027930 -0.000977768 -0.003650803 -0.001670063 -0.002172929 0.005265015 0.000843299 0.059067700 0.013059732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1705.43660554521 -1705.43662103132 -0.000015486102 -1705.43662101802 0.000000013295 -1705.43662112528 -0.000000107261 -1705.43662113178 -0.000000006496 -1705.43662113580 -0.000000004028 -1705.43662113602 -0.000000000213 -1705.43662113601 0.000000000012 -1705.43662114 8 1.698826004601e+03 -7.622794207354e+03 2.412343921761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645359. IVT= 237858 IEndB= 237858 NGot= 2818572288 MDV= 2168659350 LenX= 2168659350 LenY= 2168587085 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.701666 -100.686694 -14.036690 -14.009225 -13.985598 -9.970972 -9.970002 -9.958571 -9.948166 -9.947759 -9.943411 -9.941419 -9.936048 -9.934460 -9.931489 -9.929921 -9.926364 -9.923160 -9.915835 -9.907617 -9.892509 -9.180683 -9.165322 -7.006421 -6.992765 -6.992360 -6.990847 -6.977615 -6.977405 -0.883541 -0.858344 -0.855060 -0.805862 -0.768971 -0.760834 -0.739384 -0.709010 -0.694412 -0.687599 -0.674254 -0.659911 -0.621793 -0.591880 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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0.97459 1.01039 1.08779 0.92865 1.78616 1.79847 1.80291 0.22866 0.22788 0.22757 0.71150 0.86626 0.92246 0.65089 0.89070 0.97636 1.15932 0.83103 0.82087 0.74223 0.94387 1.14499 0.93789 0.10032 0.35024 0.08319 1.15907 0.83119 0.81225 0.74538 0.97540 1.09364 1.05474 0.14728 0.33745 0.26611 1.15978 0.83027 0.88761 0.76665 1.04452 0.90427 0.96953 0.15012 0.10100 0.23312 1.17435 0.81423 0.73202 0.63473 0.90030 0.89133 0.83352 0.18239 0.13548 0.08038 1.17430 0.81414 0.72369 0.64822 0.89910 0.87337 0.88630 0.18131 0.10044 0.14734 1.17430 0.81426 0.73068 0.63573 0.78304 0.89723 0.95825 0.05055 0.13226 0.16592 1.17435 0.81425 0.73585 0.61167 0.80674 0.89723 0.92823 0.07253 0.11224 0.16633 1.17436 0.81426 0.73526 0.61601 0.91131 0.86957 0.83839 0.12191 0.15288 0.10460 1.17440 0.81398 0.76870 0.28688 0.86560 0.87010 0.83329 -0.08339 0.01879 0.06513 1.17454 0.81401 0.74114 0.76479 0.68628 0.92454 0.95317 0.10920 0.18058 0.22972 1.17425 0.81434 0.72663 0.68216 0.87584 0.92463 0.90659 0.13493 0.21748 0.20081 1.17427 0.81383 0.74537 0.47575 0.89257 0.86931 0.86656 -0.10435 0.00106 -0.00483 1.17439 0.81382 0.76387 0.41022 0.90873 0.83553 0.82975 -0.00601 0.13289 0.16370 1.17427 0.81413 0.74220 0.53129 0.92163 0.86738 0.86423 0.14154 0.15697 0.11014 1.17435 0.81403 0.74935 0.54394 0.91017 0.85872 0.85043 0.14632 0.11451 0.18111 1.17444 0.81409 0.76815 0.51096 0.86292 0.85885 0.85496 0.16463 0.18039 0.19705 1.17437 0.81397 0.75421 0.54147 0.91573 0.84704 0.85714 0.17078 0.07423 0.14452 1.17437 0.81407 0.75079 0.53983 0.88858 0.87831 0.85154 0.01323 0.20278 0.15827 1.17451 0.81397 0.75047 0.65371 0.77311 0.86471 0.89466 -0.02008 0.08076 0.10545 0.51589 0.26778 0.51381 0.27265 0.51159 0.28934 0.51294 0.26811 0.50895 0.25760 0.51365 0.25779 0.51160 0.25657 0.51485 0.25760 0.51754 0.27148 0.51336 0.28496 0.50031 0.20510 0.51177 0.22420 0.51066 0.22488 0.50895 0.27155 0.51146 0.26840 0.50880 0.27733 0.51536 0.25129 0.51885 0.28496 0.51719 0.24848 0.50708 0.20596 0.51200 0.23316 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 Cl N N N 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 -0.079406 -0.059093 -0.113963 -0.422518 -0.046862 -0.378736 -0.448205 -0.342225 -0.319430 -0.338558 0.386508 -0.577956 -0.657669 0.270455 -0.026891 -0.323786 -0.342929 -0.386437 -0.293459 -0.271768 -0.091270 0.216328 0.213544 0.199073 0.218952 0.233448 0.228564 0.231825 0.227556 0.210978 0.201687 0.294591 0.264035 0.264454 0.219497 0.220139 0.213867 0.233355 0.196189 0.234329 0.286951 0.254836 0.00000 1.49554585e+00 7.44455740e-01 1.20499870e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8013 1.8922 3.0628 5.2356 -188.2223 -138.7512 -134.8362 6.6423 -2.5062 1.9606 -34.2857 15.1854 19.1003 6.6423 -2.5062 1.9606 -201.8860 -78.8472 -13.6967 -7.0877 19.8430 5.3535 -5.5574 -14.7160 -6.5741 -5.1053 -17081.2065 -1602.3366 -1087.2831 1125.0880 202.8649 607.6248 -108.4087 62.2416 -126.9499 -2787.1262 -2566.6289 -423.6187 -85.3561 -3.4166 176.8707 0 -1705.4366211 9.87E-9 3.106E-5 -25.490576,11.289938,14.200638,4.9383788,-1.8633262,1.4576916 C01 [X(C16H21Cl2N3)] 1.4955458 0.7444557 1.2049987 @ 0.000017511 -0.000016285 -0.000006688 -0.000031438 0.000015855 0.000008890 -0.000072943 -0.000169745 -0.000024396 -0.000016009 0.000006188 -0.000005858 0.000005375 -0.000019471 -0.000020911 -0.000020041 0.000015717 0.000103919 0.000025971 0.000046947 -0.000083241 0.000031617 -0.000042088 -0.000011276 0.000106702 0.000025396 0.000030889 -0.000025549 0.000100089 -0.000067568 0.000033649 -0.000010957 -0.000012321 -0.000075555 0.000024743 0.000001177 0.000027647 -0.000018211 -0.000005640 -0.000029632 0.000006339 -0.000006966 0.000024623 0.000024026 0.000037959 -0.000028903 0.000002702 -0.000019039 -0.000017984 -0.000016493 -0.000014662 -0.000000278 0.000016806 0.000013835 -0.000024817 0.000014450 0.000005767 -0.000001962 0.000010512 0.000016692 0.000061920 -0.000044935 -0.000007852 0.000003798 -0.000032095 -0.000002280 0.000001385 0.000012896 0.000000106 0.000008852 0.000004734 0.000002208 -0.000010015 -0.000026274 0.000015877 -0.000001099 0.000032980 0.000005411 0.000004498 0.000010495 0.000014156 -0.000015043 -0.000002684 0.000005177 -0.000021622 0.000024817 0.000001655 0.000022535 -0.000002271 0.000004034 0.000015402 -0.000015376 0.000007017 -0.000006873 -0.000005530 0.000006839 -0.000014166 0.000032803 -0.000004070 0.000023455 -0.000001370 -0.000006579 -0.000012914 0.000003676 0.000010025 -0.000006342 -0.000000124 -0.000000814 -0.000004553 0.000008524 0.000010692 0.000000860 0.000002404 0.000002464 0.000006766 -0.000005309 0.000001513 0.000008657 0.000004180 -0.000001811 0.000010079 -0.000008987 -0.000002309 -0.000003561 -0.000009073 -0.000002022 305.0972999999998 AuxInfo=1/0/N:13,10,7,20,17,16,12,8,18,6,9,19,21,14,11,15,1,2,4,5,3/CRV:4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:42ClClNNN2CCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s3;s3;s4;s1s9;s10;s11;s5s14;s11;s14;s5s16;s15;s17;s2s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000145738 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H21Cl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.0972999999998 0 1 AuxInfo=1/0/N:13,10,7,20,17,16,12,8,18,6,9,19,21,14,11,15,1,2,4,5,3/CRV:4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:42ClClNNN2CCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s3;s3;s4;s1s9;s10;s11;s5s14;s11;s14;s5s16;s15;s17;s2s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7917.inp" -scrdir="/scratch/" chk=000145738-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 000145738 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 35 14 14 14 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 34.9688527 34.9688527 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 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 3 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000070 0.090927 0.026361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.357966e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1806.1876773618 268 612 268 86 86 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 0 305.0972999999998 AuxInfo=1/0/N:13,10,7,20,17,16,12,8,18,6,9,19,21,14,11,15,1,2,4,5,3/CRV:4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:42ClClNNN2CCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s3;s3;s4;s1s9;s10;s11;s5s14;s11;s14;s5s16;s15;s17;s2s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.019183 0.000000 4.151218 10.063937 0.000000 7.369587 6.948876 3.880999 0.000000 10.427561 5.190272 7.257228 4.289635 0.000000 5.210342 9.299380 1.482013 3.116929 7.037697 0.000000 5.475914 9.212593 2.518488 2.477533 6.648924 1.548975 0.000000 6.064841 8.409083 3.107052 1.471332 5.258316 2.571056 1.540168 0.000000 2.817365 11.514758 1.480738 5.099189 8.554898 2.491310 3.222264 4.049674 0.000000 4.894220 9.859684 1.488749 4.517518 7.264302 2.504463 3.786575 4.119551 2.492943 0.000000 8.239026 6.112045 4.815734 1.383995 2.905644 4.306820 3.795309 2.524006 6.101295 5.181641 0.000000 1.898606 12.153794 2.456276 5.619145 8.598421 3.665415 4.007087 4.407465 1.535077 3.260935 6.422384 0.000000 6.051149 8.683000 2.526618 4.013875 5.970699 3.193569 4.194307 3.999837 3.798411 1.540171 4.291065 4.260968 0.000000 9.569070 4.655373 5.899450 2.467773 2.505652 5.261373 4.918798 3.850270 7.274434 6.052163 1.457491 7.725950 5.009466 0.000000 10.541469 4.127211 7.012392 3.763848 1.391123 6.552833 6.228421 5.012705 8.389939 7.021111 2.488799 8.679953 5.786244 1.449230 0.000000 8.097241 6.844674 5.163801 2.448621 2.461481 5.014894 4.451105 2.963420 6.329797 5.501384 1.414048 6.310989 4.519410 2.452940 2.782765 0.000000 10.124127 4.095534 6.228653 2.952555 3.777898 5.333500 5.121325 4.421795 7.615651 6.356353 2.545254 8.315378 5.461850 1.430448 2.476164 3.793655 0.000000 9.276011 6.404430 6.414055 3.734048 1.350284 6.342556 5.862968 4.384155 7.604462 6.553426 2.452755 7.494289 5.368479 2.789992 2.325433 1.421328 4.216741 0.000000 11.866318 2.788422 8.185213 4.953289 2.407432 7.639733 7.402956 6.301557 9.605382 8.082220 3.802370 9.991358 6.809995 2.487415 1.433450 4.216080 2.835238 3.624751 0.000000 11.470355 2.793144 7.503246 4.350813 4.247332 6.605571 6.479388 5.820477 8.914145 7.492501 3.821816 9.650295 6.517937 2.469623 2.858073 4.920561 1.398884 5.032487 2.462819 0.000000 12.259126 1.825287 8.374799 5.160273 3.682540 7.641104 7.485467 6.609726 9.812756 8.267932 4.286782 10.396404 7.108055 2.830316 2.440806 5.061215 2.426805 4.765523 1.389922 1.422715 0.000000 6.160642 8.329735 2.104827 2.745077 6.427590 1.105256 2.173662 2.753529 3.395210 2.523547 3.797298 4.508040 2.770446 4.524678 5.814330 4.679618 4.474551 5.905894 6.796727 5.678029 6.720091 0.000000 5.339899 9.910736 2.158433 4.021312 8.050652 1.116279 2.186570 3.517578 2.671515 3.055071 5.277461 4.088633 4.009507 6.121547 7.467756 6.081403 5.990836 7.411755 8.471024 7.187232 8.331472 1.782636 0.000000 6.365424 8.982554 3.460176 2.678970 6.955083 2.186072 1.110841 2.189002 4.115030 4.635810 4.055339 5.026965 5.010396 4.969673 6.360404 4.938821 4.915667 6.316336 7.415723 6.205119 7.329503 2.570948 2.430512 0.000000 4.728060 10.259258 2.734333 3.410797 7.420122 2.183581 1.106403 2.163787 2.910728 4.186308 4.650790 3.506935 4.817980 5.878266 7.130059 5.086857 6.170643 6.505300 8.362459 7.539366 8.513952 3.086758 2.579722 1.772574 0.000000 5.493315 8.773690 2.668400 2.113869 5.176226 2.697977 2.152913 1.106767 3.627640 3.536409 2.767782 3.725219 3.332562 4.165065 5.147635 2.794760 4.933393 4.157021 6.500759 6.308244 6.960738 2.912668 3.764681 3.079732 2.556304 0.000000 6.344631 8.808604 4.008390 2.133691 5.426021 3.520406 2.191241 1.111311 4.712357 5.123919 2.926442 4.854274 5.020703 4.263313 5.310084 3.112411 4.929925 4.472004 6.623583 6.300138 7.012415 3.820296 4.356637 2.611880 2.414775 1.793636 0.000000 2.935467 12.106925 2.165935 5.983736 9.379537 3.138367 4.141769 5.057977 1.112680 2.622154 6.974328 2.178682 4.117258 8.055202 9.169026 7.254812 8.300920 8.486487 10.322341 9.537936 10.464576 3.911863 3.037763 4.929205 3.897742 4.636703 5.783944 0.000000 2.996972 11.748506 2.128072 5.147052 8.930884 2.511573 2.899551 4.006253 1.105128 3.388744 6.298817 2.162011 4.639177 7.485531 8.693098 6.630375 7.736645 7.982950 9.906058 9.056035 10.042507 3.579426 2.425049 3.621025 2.338990 3.850577 4.523005 1.779771 0.000000 4.370205 10.793419 2.105975 5.445049 7.934654 3.412718 4.595090 4.893823 2.523490 1.106169 6.033416 2.923764 2.166066 6.965822 7.835913 6.156172 7.373820 7.140857 8.928567 8.504790 9.204666 3.599217 3.874036 5.522395 4.792678 4.159219 5.806972 2.415507 3.588099 0.000000 5.492916 9.918796 2.158848 5.015146 7.891398 2.717086 4.211773 4.782931 2.992029 1.117674 5.755656 4.059632 2.188632 6.450209 7.483257 6.276306 6.519360 7.317371 8.415708 7.555513 8.429704 2.576831 2.911722 4.869223 4.685469 4.391124 5.833519 2.804211 3.738276 1.779255 0.000000 7.849582 6.685262 4.214284 1.019834 4.858239 3.137604 2.573343 2.130625 5.418041 4.847478 2.072177 6.160921 4.470986 2.640676 4.070736 3.348865 2.594829 4.520605 5.052723 3.948810 4.982988 2.647039 3.824345 2.372529 3.602407 2.951421 2.745294 6.221373 5.348136 5.864441 5.136313 0.000000 2.434711 12.121470 2.748686 5.918947 8.443549 4.160226 4.677719 4.853591 2.206241 3.055303 6.537797 1.100157 3.882090 7.790501 8.617745 6.301548 8.460912 7.351529 9.911083 9.748780 10.390615 4.809802 4.691883 5.746830 4.360816 3.991107 5.383045 2.571646 3.100253 2.433958 3.945930 6.540259 0.000000 2.442657 11.856689 2.771909 5.153864 8.063687 3.741833 3.655946 3.822667 2.196777 3.800108 5.913875 1.099449 4.531175 7.298437 8.219655 5.691333 7.990452 6.889958 9.583404 9.360537 10.060431 4.592822 4.319091 4.689034 3.054591 3.152665 4.067177 3.104498 2.493469 3.664010 4.698758 5.780347 1.807804 0.000000 5.848110 8.863231 2.797545 3.961049 5.507042 3.629433 4.302275 3.796027 3.945483 2.186174 4.051259 4.017199 1.104210 4.940584 5.569598 3.938782 5.664019 4.732267 6.717937 6.774642 7.220634 3.383067 4.586771 5.229720 4.810219 2.912686 4.679670 4.438851 4.803780 2.503756 3.107755 4.636803 3.535100 4.107066 0.000000 6.740267 7.693678 2.821142 3.228680 5.335876 2.945927 3.826081 3.556841 4.264741 2.206810 3.498459 4.904262 1.104891 4.063726 4.950107 4.006066 4.391203 4.884105 5.919338 5.444418 6.109636 2.207174 3.793992 4.470728 4.653142 3.143257 4.621124 4.688293 4.913204 3.103223 2.585123 3.568084 4.711171 5.029747 1.783235 0.000000 6.739893 8.789594 3.475725 4.947455 6.365510 4.160006 5.262111 5.073420 4.620274 2.186408 5.065032 5.054135 1.105697 5.572906 6.189706 5.261163 5.965571 5.905586 7.068033 6.856363 7.347174 3.641049 4.850831 6.027946 5.897327 4.405151 6.092986 4.734133 5.530958 2.512246 2.499533 5.349699 4.515760 5.441028 1.794198 1.784393 0.000000 7.255043 7.933121 4.772887 2.727397 3.418553 4.818162 4.158549 2.653063 5.762419 5.266279 2.190080 5.543203 4.476647 3.462707 3.872632 1.092371 4.719087 2.171693 5.305271 5.926980 6.142589 4.716421 5.903525 4.807994 4.584940 2.250265 2.646879 6.742852 6.056788 5.795005 6.162943 3.728411 5.557822 4.827261 3.741222 4.181953 5.314540 0.000000 9.625466 4.930202 5.702611 2.674688 4.698713 4.629548 4.451440 4.053043 7.033382 5.942800 2.817303 7.882315 5.286437 2.206910 3.482982 4.210990 1.096860 4.920459 3.931326 2.137254 3.408858 3.790756 5.151745 4.102109 5.521633 4.702719 4.635106 7.683138 7.056406 7.012822 6.000890 1.986332 8.131685 7.610494 5.624475 4.200568 5.872386 4.973830 0.000000 9.397509 7.266853 6.928389 4.620050 2.076668 7.037346 6.537503 5.028841 8.009876 7.056217 3.440432 7.692972 5.883439 3.887183 3.309020 2.176683 5.313309 1.097223 4.482059 6.093032 5.718913 6.699840 8.134889 7.087410 7.053575 4.647132 5.005811 8.901392 8.435760 7.505472 7.911900 5.481121 7.471695 7.042002 5.092118 5.572974 6.379516 2.482588 6.008049 0.000000 12.625489 2.958167 9.049895 5.897313 2.586519 8.602144 8.361012 7.180311 10.461665 8.886738 4.656742 10.749618 7.538236 3.464906 2.169604 4.813394 3.927672 3.930278 1.092681 3.464879 2.182374 7.773552 9.471026 8.426846 9.287012 7.294076 7.447883 11.181923 10.810606 9.668722 9.264367 6.080186 10.601192 10.321301 7.361422 6.725685 7.718651 5.869027 5.023912 4.582491 0.000000 12.004325 2.909622 7.974253 5.023679 5.339920 6.961718 6.913234 6.462916 9.357292 7.953989 4.717485 10.225801 7.097434 3.464693 3.951249 5.910674 2.175785 6.108341 3.444400 1.093364 2.187502 6.013191 7.394642 6.508127 7.985990 7.029300 6.975405 9.911841 9.441494 9.001930 7.874637 4.439495 10.372217 9.996446 7.485539 6.003335 7.398983 6.877083 2.467766 7.176389 4.361147 0.000000 C16H21Cl2N3 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 0 305.0972999999998 AuxInfo=1/0/N:13,10,7,20,17,16,12,8,18,6,9,19,21,14,11,15,1,2,4,5,3/CRV:4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,20.2/rA:42ClClNNN2CCCCCC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s4s7;s3;s3;s4;s1s9;s10;s11;s5s14;s11;s14;s5s16;s15;s17;s2s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s13;s13;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6129457 0.0813233 0.0782560 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= 15576 NPrTT= 76747 LenC2= 12866 LenP2D= 39780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.13D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 240 241 241 242 242 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1705.10188280233 -1705.17178535566 -0.069902553326 -1705.36592106427 -0.194135708609 -1705.33144600717 0.034475057102 -1705.42748932569 -0.096043318525 -1705.43619292305 -0.008703597358 -1705.43661302694 -0.000420103886 -1705.43668348595 -0.000070459014 -1705.43669661124 -0.000013125286 -1705.43661777885 0.000078832381 -1705.43661814928 -0.000000370424 -1705.43661822381 -0.000000074530 -1705.43661840668 -0.000000182866 -1705.43661841435 -0.000000007671 -1705.43661841472 -0.000000000372 -1705.43661841474 -0.000000000022 -1705.43661841475 -0.000000000014 -1705.43661841 17 1.698826213573e+03 -7.622795005999e+03 2.412344496649e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419946. 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= 36046 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= 1.57D-14 1.00D-09 XBig12= 6.08D+02 1.16D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.52D+02 2.08D+00. 126 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 8.26D-01 1.33D-01. 126 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 9.44D-04 3.65D-03. 76 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.56D-07 2.54D-05. 9 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.69D-11 3.73D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 3.21D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 591 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.044 28.745 205.881 -31.197 17.823 143.705 535.987 56.832 429.363 -76.957 65.198 242.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4166.399S 2017-07-21T14:03:24.000+02:00 -100.70166 -100.68668 -14.03668 -14.00922 -13.98559 -9.97096 -9.97000 -9.95857 -9.94816 -9.94776 -9.94341 -9.94142 -9.93606 -9.93445 -9.93149 -9.92992 -9.92636 -9.92316 -9.91583 -9.90760 -9.89252 -9.18068 -9.16531 -7.00642 -6.99276 -6.99236 -6.99083 -6.97760 -6.97739 -0.88354 -0.85834 -0.85506 -0.80586 -0.76897 -0.76083 -0.73938 -0.70901 -0.69442 -0.68759 -0.67425 -0.65991 -0.62179 -0.59188 -0.57708 -0.57140 -0.56089 -0.55259 -0.52508 -0.50391 -0.47863 -0.46689 -0.45600 -0.44821 -0.44123 -0.43129 -0.42310 -0.41575 -0.40828 -0.40251 -0.39994 -0.39072 -0.38395 -0.37597 -0.37500 -0.37024 -0.36144 -0.34935 -0.34567 -0.33908 -0.33368 -0.32948 -0.32822 -0.32486 -0.31916 -0.31467 -0.30804 -0.29792 -0.28013 -0.26775 -0.25508 -0.25314 -0.23745 -0.22279 -0.20032 -0.18939 -0.18208 -0.07976 -0.05308 -0.02884 -0.01694 -0.01491 0.03248 0.03797 0.05929 0.06737 0.07454 0.07551 0.08551 0.09114 0.09753 0.10530 0.11144 0.11323 0.11761 0.12553 0.12917 0.13413 0.14127 0.14607 0.15040 0.15407 0.15893 0.16049 0.16339 0.16799 0.17044 0.17852 0.18372 0.18839 0.19008 0.19748 0.20274 0.20674 0.21382 0.22532 0.23489 0.23852 0.24453 0.24824 0.25409 0.26050 0.26721 0.27211 0.27704 0.28735 0.29622 0.30063 0.30617 0.31545 0.31854 0.32584 0.32633 0.33395 0.33697 0.34560 0.34795 0.34975 0.35596 0.36019 0.36340 0.37452 0.38228 0.38671 0.38900 0.39477 0.40110 0.40487 0.40651 0.41252 0.42025 0.42614 0.43448 0.43912 0.44844 0.45952 0.46119 0.47099 0.47980 0.49263 0.50778 0.51986 0.52407 0.53953 0.54492 0.56259 0.57524 0.59966 0.61255 0.61724 0.63310 0.64288 0.65073 0.66618 0.67399 0.68265 0.69926 0.70248 0.71145 0.71645 0.74262 0.74736 0.77267 0.78096 0.80679 0.81694 0.82881 0.85899 0.86663 0.87046 0.89430 0.90231 0.91767 0.92412 0.93965 0.94538 0.95365 0.95954 0.96684 0.98017 0.99311 1.00291 1.01632 1.02660 1.04650 1.06407 1.06712 1.09200 1.09395 1.10234 1.10983 1.12076 1.12466 1.13941 1.15986 1.16600 1.18252 1.19814 1.22157 1.25789 1.28476 1.31609 1.34582 1.35322 1.37176 1.41858 1.43109 1.48957 1.50328 1.55269 5.87633 5.90558 5.90726 5.91017 5.91185 5.92514 8.66055 8.80912 22.25878 22.46421 22.46861 22.49910 22.52460 22.53671 22.57010 22.57970 22.61130 22.61738 22.63253 22.64513 22.67544 22.69705 22.72186 22.77420 31.51428 31.53225 31.56201 217.53406 217.71067 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 Cl N N N 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 -0.079415 -0.059102 -0.114045 -0.422560 -0.046848 -0.378678 -0.448242 -0.342056 -0.319347 -0.338379 0.386598 -0.578003 -0.657835 0.270423 -0.027128 -0.323571 -0.342854 -0.386422 -0.293528 -0.271788 -0.091254 0.216336 0.213531 0.199053 0.218952 0.233372 0.228549 0.231801 0.227542 0.210947 0.201653 0.294560 0.264043 0.264467 0.219529 0.220170 0.213884 0.233274 0.196166 0.234354 0.286979 0.254871 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 Cl Cl N N N C C C C C C C C C C C C C C C C -0.079415 -0.059102 -0.114045 -0.128000 -0.046848 0.051189 -0.030237 0.119865 0.139995 0.074221 0.386598 -0.049493 -0.004252 0.270423 -0.027128 -0.090297 -0.146688 -0.152068 -0.006549 -0.016918 -0.091254 0.00000 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369.0551 381.1590 397.3206 417.6769 434.5743 464.0661 480.6569 502.0930 503.2354 526.2144 577.0174 615.9491 640.6969 642.1656 651.8296 731.7469 747.4918 759.6791 772.4313 794.8166 806.8802 816.0794 827.5530 836.8916 866.3830 876.2058 897.4804 932.2170 946.4023 949.4396 952.1079 1004.5080 1017.7696 1045.0315 1059.1118 1062.5829 1078.6288 1085.9074 1089.6522 1099.1741 1108.7278 1126.6409 1163.9089 1182.8094 1203.6183 1209.9119 1227.5397 1240.1353 1245.2998 1259.7582 1283.3194 1291.9946 1301.2450 1310.7462 1329.9176 1340.4482 1349.9801 1362.1889 1365.5687 1371.3522 1377.2195 1390.6663 1393.0097 1413.5655 1440.0907 1450.7384 1457.1672 1460.0285 1469.7657 1473.0522 1479.2045 1479.6893 1486.0858 1488.4127 1530.9980 1558.5782 1583.9763 1609.9143 2879.9826 2892.7778 2936.1339 2944.3541 2972.6540 2985.3961 3020.5545 3023.6592 3032.9587 3046.5625 3051.6721 3061.3063 3080.3090 3089.6150 3117.0674 3118.9678 3148.1585 3173.7911 3176.4650 3183.6245 3560.0443 7.4793 8.3649 4.4801 6.6856 3.8557 3.1103 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