Gaussian 09 GINC-KIMIK2031 CBGUSER 000260054 EM64L-G09RevD.01 20-Feb-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 347.1140999999998 0 1 AuxInfo=1/0/N:23,21,16,17,11,12,13,14,24,8,9,18,22,15,19,10,20,1,2,7,5,6,4,3/E:(3,4)(5,6)(7,8)(10,11)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1/rA:42ClClO1NN2NN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s10;s10;s1s8;s2s9;;s11s15;s12s15;s5s15;;s3s6s19;s19;s7s19;s21;s7s23;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s16;s17;s18;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6219.inp" -scrdir="/scratch/" chk=000260054.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 000260054 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 16 14 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 19 19 19 21 21 22 23 23 24 13 14 20 8 9 10 6 18 20 38 22 24 13 25 26 14 27 28 11 12 16 29 17 30 31 32 33 34 16 17 18 35 36 37 20 21 22 23 39 40 24 41 42 1.7906 1.7871 1.2053 1.488 1.4825 1.4189 1.3731 1.3067 1.4259 1.0267 1.3562 1.3595 1.5327 1.1136 1.1161 1.5331 1.1152 1.1179 1.4143 1.4159 1.3909 1.0884 1.3906 1.0881 1.1058 1.1071 1.1053 1.1077 1.4071 1.4064 1.4715 1.0958 1.0907 1.1004 1.499 1.4016 1.4077 1.3965 1.0928 1.0979 1.4052 1.0884 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 6 5 5 20 22 4 4 4 13 13 25 4 4 4 14 14 27 4 4 11 10 10 16 10 10 17 1 1 1 8 8 31 2 2 2 9 9 33 16 16 17 11 11 15 12 12 15 5 5 15 20 20 21 3 3 6 19 19 23 7 7 19 21 21 24 7 7 23 4 4 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 23 23 23 24 24 24 9 10 10 18 20 38 38 24 13 25 26 25 26 26 14 27 28 27 28 28 11 12 12 16 29 29 17 30 30 8 31 32 31 32 32 9 33 34 33 34 34 17 18 18 15 35 35 15 36 36 15 37 37 21 22 22 6 19 19 23 39 39 19 40 40 24 41 41 23 42 42 114.6586 119.367 119.3301 119.1429 118.1885 121.6536 120.1285 118.2516 107.8488 111.068 111.9753 110.0382 110.341 105.5823 112.7274 108.7814 108.8705 110.4757 110.2053 105.5092 120.7422 120.2942 118.8144 120.3296 120.8931 118.7769 120.252 120.6442 119.0952 107.8846 108.1951 108.2298 112.2012 112.2492 107.9394 108.0192 107.9732 108.0874 112.5519 112.1234 107.9203 118.7915 122.0667 119.1418 120.8701 119.6447 119.4851 120.9409 119.0628 119.9961 118.9992 125.7816 115.2192 119.3706 121.5609 119.0002 124.3974 124.4474 111.1512 118.9817 120.226 120.7912 122.2866 116.2128 121.4984 118.7591 120.7391 120.5005 122.7091 115.8896 121.401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 18 18 6 6 5 5 38 38 24 24 22 22 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 12 12 4 4 11 11 10 10 29 29 10 10 30 30 17 17 18 18 16 16 18 18 16 16 17 17 21 21 22 22 20 20 22 22 20 20 21 21 19 19 39 39 21 21 41 41 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 6 18 18 20 20 20 20 22 22 24 24 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 13 25 26 13 25 26 14 27 28 14 27 28 11 12 11 12 20 38 15 37 3 19 3 19 19 40 23 42 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 16 29 16 29 17 30 17 30 15 35 15 35 15 36 15 36 11 35 11 35 12 36 12 36 5 37 5 37 3 6 3 6 23 39 23 39 7 40 7 40 24 41 24 41 7 42 7 42 -111.9607 8.6901 126.4565 96.7814 -142.5678 -24.8014 -79.5216 43.3686 157.8696 71.7477 -165.3621 -50.8611 -15.1826 169.31 -165.0982 19.3944 178.4679 0.4378 179.7604 -0.1713 -1.966 178.7367 176.0951 -3.2022 0.6102 -178.8523 0.1948 179.9931 179.3499 60.2667 -61.4954 58.0558 -61.0273 177.2105 -58.0583 -177.1415 61.0964 -179.2191 61.6741 -60.2283 58.8424 -60.2644 177.8332 -57.3615 -176.4683 61.6293 -175.2946 4.4777 0.2782 -179.9495 175.1882 -3.7364 -0.405 -179.3296 -0.1509 179.9633 -179.928 0.1862 0.407 -179.7152 179.3481 -0.774 0.142 -179.9721 -179.9041 -0.0182 -0.2708 179.8524 179.7739 -0.1028 3.0883 -176.9729 -176.958 2.9808 -58.3312 120.9657 118.6319 -62.0712 178.1823 -1.4446 1.1408 -178.4861 -178.2623 1.1722 -1.2882 178.1462 -0.3883 -179.9764 179.2364 -0.3517 -0.2995 179.9131 179.2896 -0.4978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 252 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= 17766 NPrTT= 88966 LenC2= 12667 LenP2D= 38648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.88D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00331 0.00356 0.00452 0.00705 0.00811 0.01138 0.01333 0.01454 0.01650 0.01670 0.01732 0.01796 0.01872 0.01940 0.01977 0.02030 0.02034 0.02070 0.02078 0.02085 0.02094 0.02095 0.02112 0.02125 0.02126 0.02199 0.02286 0.02628 0.02946 0.04430 0.04521 0.04736 0.04890 0.05391 0.05441 0.05499 0.05732 0.05742 0.08999 0.09147 0.12734 0.12793 0.14998 0.15436 0.15865 0.15998 0.16000 0.16000 0.16000 0.16002 0.16014 0.16028 0.16048 0.16092 0.16118 0.16175 0.19458 0.21298 0.21604 0.22002 0.22046 0.22113 0.22274 0.22568 0.22899 0.22980 0.23204 0.23417 0.23801 0.24095 0.24978 0.25012 0.25166 0.25269 0.26440 0.27027 0.28749 0.29210 0.29444 0.31866 0.32127 0.32197 0.32411 0.32876 0.32981 0.33040 0.33102 0.33162 0.33494 0.33754 0.33935 0.33953 0.34150 0.34490 0.34747 0.34856 0.34969 0.35021 0.35179 0.35773 0.39386 0.40220 0.40813 0.41350 0.42993 0.43228 0.43333 0.43736 0.44377 0.45158 0.45486 0.45709 0.47895 0.50086 0.51523 0.52113 0.52801 0.66009 0.93667 RFO step: Lambda=-3.66762406D-08. 1 2 0.00100234 0.00000052 0.00000033 0.00000007 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 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 3.56998 3.57149 2.38374 2.78662 2.78539 2.66454 2.61816 2.49452 2.65277 1.94903 2.57915 2.58143 2.91185 2.08671 2.08604 2.91193 2.08649 2.08658 2.71011 2.70205 2.64565 2.06695 2.65442 2.06655 2.07900 2.07741 2.07889 2.07737 2.69306 2.68501 2.76008 2.06895 2.07402 2.09931 2.85000 2.68112 2.68531 2.66175 2.06867 2.07514 2.67535 2.06774 2.07062 2.04285 2.12223 2.11811 2.03914 2.10474 2.10052 2.07645 2.04776 1.93694 1.90353 1.93714 1.90345 1.92078 1.86006 1.93615 1.90542 1.93637 1.90388 1.92011 1.86007 2.11503 2.11758 2.05058 2.11536 2.10477 2.06305 2.10832 2.10899 2.06587 1.90555 1.84886 1.85009 1.95880 1.96489 1.92853 1.90576 1.84854 1.84980 1.96021 1.96407 1.92827 2.05451 2.13031 2.09837 2.11534 2.10082 2.06702 2.12224 2.07413 2.08680 2.11595 2.13285 2.03438 2.05413 2.17387 2.05418 2.15979 2.12892 1.99432 2.08116 2.06940 2.13258 2.16027 2.00159 2.12060 2.07223 2.11428 2.09667 2.15000 2.02090 2.11224 -1.66404 0.43329 2.47739 1.47823 -2.70762 -0.66352 -1.67262 0.42596 2.47077 1.46829 -2.71631 -0.67150 -0.04422 3.09693 3.09809 -0.04395 3.09225 0.00961 3.13246 -0.00562 -0.07725 3.08292 3.00620 -0.11682 0.01109 -3.09018 0.02051 -3.13054 3.13335 1.08891 -1.10018 1.03597 -1.00847 3.08562 -0.99865 -3.04310 1.05100 -3.11830 1.11986 -1.06936 1.06539 -0.97964 3.11433 -0.96911 -3.01414 1.07983 3.13528 -0.01077 -0.00589 3.13125 -3.14118 -0.00444 -0.00001 3.13673 0.00587 -3.14075 -3.13138 0.00519 0.00609 3.14085 -3.13077 0.00399 0.00019 -3.13648 -3.14039 0.00614 -0.00615 -3.14085 3.13445 -0.00026 0.00720 -3.13771 -3.13335 0.00493 -0.37453 2.74885 2.71758 -0.44223 3.12865 -0.00386 0.03308 -3.09942 -3.12989 -0.03128 -0.03778 3.06083 -0.00465 3.13736 3.12752 -0.01366 -0.02368 3.12785 3.11750 -0.01416 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 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 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00020 0.00019 0.00001 -0.00001 -0.00012 0.00013 0.00003 -0.00009 0.00007 -0.00005 -0.00006 0.00011 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00013 0.00008 0.00003 0.00104 0.00099 0.00095 -0.00011 0.00009 -0.00007 -0.00102 -0.00083 -0.00098 -0.00024 -0.00057 0.00072 0.00038 -0.00010 -0.00006 0.00014 0.00005 0.00014 0.00022 0.00010 0.00018 -0.00005 -0.00005 -0.00007 -0.00005 -0.00012 -0.00017 -0.00008 -0.00005 -0.00010 -0.00001 -0.00004 -0.00010 0.00000 -0.00014 -0.00019 -0.00012 -0.00022 -0.00028 -0.00021 -0.00018 -0.00023 -0.00017 -0.00009 -0.00001 0.00023 0.00031 0.00011 0.00000 -0.00021 -0.00032 -0.00008 -0.00006 -0.00016 -0.00014 0.00005 0.00005 0.00015 0.00016 -0.00008 -0.00011 0.00004 0.00002 0.00010 0.00009 -0.00002 -0.00003 0.00000 0.00009 0.00013 0.00022 0.00135 0.00128 0.00153 0.00145 0.00004 -0.00001 -0.00013 -0.00017 -0.00002 -0.00003 0.00015 0.00014 0.00002 0.00006 0.00006 0.00011 0.00009 0.00006 0.00005 0.00002 -0.00007 -0.00012 0.00004 0.00005 0.00000 0.00004 0.00002 0.00002 -0.00008 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00004 0.00010 0.00005 -0.00008 -0.00005 0.00014 0.00004 -0.00001 -0.00004 0.00002 -0.00002 0.00006 -0.00001 0.00008 -0.00003 -0.00004 0.00013 -0.00006 -0.00008 -0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00007 0.00008 0.00004 -0.00004 0.00002 -0.00003 -0.00005 0.00005 0.00006 0.00002 -0.00006 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00004 0.00001 -0.00018 0.00018 0.00000 -0.00002 -0.00012 0.00014 0.00003 -0.00009 0.00006 -0.00003 -0.00007 0.00010 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00026 0.00020 0.00017 0.00110 0.00104 0.00101 -0.00029 -0.00011 -0.00025 -0.00113 -0.00094 -0.00108 -0.00018 -0.00060 0.00070 0.00027 -0.00008 -0.00006 0.00019 0.00001 0.00011 0.00011 0.00008 0.00007 -0.00003 -0.00003 -0.00006 -0.00005 -0.00008 -0.00012 -0.00006 -0.00001 -0.00005 0.00001 -0.00002 -0.00006 0.00000 -0.00014 -0.00018 -0.00013 -0.00023 -0.00027 -0.00023 -0.00018 -0.00021 -0.00017 -0.00015 -0.00005 0.00026 0.00036 0.00017 0.00004 -0.00024 -0.00037 -0.00010 -0.00005 -0.00020 -0.00014 0.00006 0.00004 0.00019 0.00017 -0.00008 -0.00013 0.00006 0.00000 0.00010 0.00012 -0.00004 -0.00002 -0.00007 0.00010 0.00007 0.00024 0.00110 0.00111 0.00123 0.00124 0.00004 -0.00002 -0.00009 -0.00015 -0.00002 -0.00003 0.00011 0.00010 0.00000 0.00004 0.00006 0.00010 0.00008 0.00007 0.00004 0.00003 3.56991 3.57137 2.38378 2.78667 2.78539 2.66458 2.61818 2.49453 2.65270 1.94902 2.57915 2.58143 2.91189 2.08671 2.08605 2.91191 2.08651 2.08658 2.71012 2.70203 2.64565 2.06695 2.65442 2.06655 2.07901 2.07740 2.07889 2.07738 2.69307 2.68501 2.76010 2.06895 2.07402 2.09928 2.84998 2.68113 2.68528 2.66174 2.06867 2.07514 2.67534 2.06775 2.07062 2.04279 2.12219 2.11821 2.03919 2.10466 2.10047 2.07658 2.04780 1.93693 1.90349 1.93716 1.90343 1.92084 1.86005 1.93623 1.90539 1.93633 1.90400 1.92005 1.85998 2.11499 2.11763 2.05057 2.11536 2.10476 2.06306 2.10832 2.10900 2.06586 1.90548 1.84894 1.85013 1.95876 1.96491 1.92850 1.90571 1.84858 1.84986 1.96023 1.96402 1.92827 2.05449 2.13032 2.09838 2.11535 2.10080 2.06702 2.12224 2.07412 2.08680 2.11590 2.13289 2.03439 2.05395 2.17405 2.05418 2.15977 2.12880 1.99447 2.08119 2.06932 2.13264 2.16024 2.00152 2.12070 2.07221 2.11430 2.09667 2.14999 2.02091 2.11225 -1.66378 0.43349 2.47757 1.47933 -2.70658 -0.66251 -1.67291 0.42586 2.47053 1.46716 -2.71725 -0.67258 -0.04440 3.09633 3.09878 -0.04368 3.09217 0.00956 3.13265 -0.00561 -0.07714 3.08303 3.00627 -0.11675 0.01105 -3.09020 0.02045 -3.13059 3.13327 1.08879 -1.10024 1.03596 -1.00852 3.08563 -0.99867 -3.04315 1.05100 -3.11844 1.11968 -1.06950 1.06516 -0.97991 3.11410 -0.96928 -3.01435 1.07966 3.13513 -0.01081 -0.00563 3.13161 -3.14101 -0.00440 -0.00025 3.13636 0.00576 -3.14080 -3.13158 0.00504 0.00616 3.14089 -3.13057 0.00416 0.00011 -3.13661 -3.14033 0.00614 -0.00605 -3.14073 3.13441 -0.00027 0.00713 -3.13761 -3.13328 0.00516 -0.37343 2.74996 2.71881 -0.44099 3.12869 -0.00388 0.03300 -3.09957 -3.12991 -0.03131 -0.03768 3.06093 -0.00465 3.13740 3.12758 -0.01356 -0.02360 3.12792 3.11754 -0.01413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.004525 0.001002 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.096934e-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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 19 19 19 21 21 22 23 23 24 13 14 20 8 9 10 6 18 20 38 22 24 13 25 26 14 27 28 11 12 16 29 17 30 31 32 33 34 16 17 18 35 36 37 20 21 22 23 39 40 24 41 42 1.8891 1.89 1.2614 1.4746 1.474 1.41 1.3855 1.32 1.4038 1.0314 1.3648 1.366 1.5409 1.1042 1.1039 1.5409 1.1041 1.1042 1.4341 1.4299 1.4 1.0938 1.4047 1.0936 1.1002 1.0993 1.1001 1.0993 1.4251 1.4208 1.4606 1.0948 1.0975 1.1109 1.5082 1.4188 1.421 1.4085 1.0947 1.0981 1.4157 1.0942 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 6 5 5 20 22 4 4 4 13 13 25 4 4 4 14 14 27 4 4 11 10 10 16 10 10 17 1 1 1 8 8 31 2 2 2 9 9 33 16 16 17 11 11 15 12 12 15 5 5 15 20 20 21 3 3 6 19 19 23 7 7 19 21 21 24 7 7 23 4 4 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 23 23 23 24 24 24 9 10 10 18 20 38 38 24 13 25 26 25 26 26 14 27 28 27 28 28 11 12 12 16 29 29 17 30 30 8 31 32 31 32 32 9 33 34 33 34 34 17 18 18 15 35 35 15 36 36 15 37 37 21 22 22 6 19 19 23 39 39 19 40 40 24 41 41 23 42 42 117.0465 121.5949 121.3586 116.8343 120.5926 120.3511 118.9717 117.3278 110.9784 109.0644 110.9899 109.0598 110.0527 106.5735 110.9334 109.1724 110.9458 109.0841 110.0139 106.5739 121.182 121.3285 117.4894 121.2011 120.5945 118.2039 120.7976 120.836 118.3659 109.18 105.9319 106.0023 112.2311 112.58 110.4967 109.1922 105.9135 105.986 112.3117 112.5331 110.482 117.7149 122.0575 120.2275 121.2001 120.3681 118.4313 121.5951 118.8391 119.5646 121.2352 122.2031 116.5614 117.693 124.5533 117.6959 123.7469 121.978 114.2662 119.2419 118.5681 122.1879 123.7745 114.6829 121.5014 118.73 121.1396 120.1304 123.1861 115.7891 121.0225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 18 18 6 6 5 5 38 38 24 24 22 22 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 12 12 4 4 11 11 10 10 29 29 10 10 30 30 17 17 18 18 16 16 18 18 16 16 17 17 21 21 22 22 20 20 22 22 20 20 21 21 19 19 39 39 21 21 41 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 6 18 18 20 20 20 20 22 22 24 24 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 13 25 26 13 25 26 14 27 28 14 27 28 11 12 11 12 20 38 15 37 3 19 3 19 19 40 23 42 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 16 29 16 29 17 30 17 30 15 35 15 35 15 36 15 36 11 35 11 35 12 36 12 36 5 37 5 37 3 6 3 6 23 39 23 39 7 40 7 40 24 41 24 41 7 42 7 -95.3427 24.8255 141.9441 84.6963 -155.1355 -38.0168 -95.8341 24.4058 141.5648 84.127 -155.6331 -38.4741 -2.5334 177.4412 177.5072 -2.5181 177.173 0.5507 179.477 -0.3222 -4.4259 176.6385 172.2424 -6.6931 0.6352 -177.0543 1.1751 -179.3666 179.5279 62.3897 -63.0359 59.3569 -57.7812 176.7932 -57.2185 -174.3566 60.2178 -178.6653 64.163 -61.2699 61.0423 -56.1294 178.4377 -55.5256 -172.6973 61.8698 179.6381 -0.6168 -0.3376 179.4076 -179.9763 -0.2543 -0.0007 179.7213 0.3362 -179.9518 -179.4148 0.2972 0.3491 179.9573 -179.3797 0.2285 0.0106 -179.7068 -179.931 0.3516 -0.3521 -179.9575 179.5906 -0.0148 0.4124 -179.7776 -179.5278 0.2823 -21.4591 157.4975 155.7057 -25.3377 179.2584 -0.2211 1.8955 -177.584 -179.3295 -1.792 -2.1649 175.3727 -0.2663 179.7578 179.1936 -0.7824 -1.3566 179.2125 178.6196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 347.1140999999998 AuxInfo=1/0/N:23,21,16,17,11,12,13,14,24,8,9,18,22,15,19,10,20,1,2,7,5,6,4,3/E:(3,4)(5,6)(7,8)(10,11)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1/rA:42ClClO1NN2NN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s10;s10;s1s8;s2s9;;s11s15;s12s15;s5s15;;s3s6s19;s19;s7s19;s21;s7s23;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s16;s17;s18;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.106058 0.000000 9.940388 11.701701 0.000000 4.022592 4.058765 8.616377 0.000000 8.714021 9.248478 2.764151 6.470973 0.000000 10.043795 10.449738 2.329792 7.822805 1.373111 0.000000 14.205449 14.239562 4.672135 12.039065 5.653036 4.321449 0.000000 2.690897 4.786751 8.930776 1.487954 7.131396 8.504379 12.701446 0.000000 4.943557 2.690560 9.823954 1.482507 7.495587 8.801846 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9.130838 6.860094 6.230483 6.246316 9.497813 9.484502 3.978935 4.863240 4.875909 2.519031 2.570352 2.106414 3.917175 2.579990 4.858334 4.783592 10.097325 8.801826 10.110310 8.824825 6.972904 6.993444 10.068141 8.722337 10.067176 8.693961 4.675923 4.722804 2.295120 0.000000 12.593711 14.576152 2.547320 11.286582 4.993470 4.001978 3.936340 11.696056 12.453034 9.969776 8.870401 9.837004 11.735806 13.013211 7.383421 7.544257 8.648611 6.189156 2.167197 2.669495 1.094694 3.420336 2.196609 3.440959 12.747736 11.161219 13.282221 12.305878 9.158027 10.776964 12.459605 10.779863 13.416840 12.371965 6.753898 8.819159 6.500472 4.437854 0.000000 12.735655 12.390818 4.064507 10.107562 3.956599 2.710870 2.078546 10.950725 10.938241 8.709654 8.082050 8.054240 11.445270 11.104989 5.869620 6.722916 6.684190 4.448495 2.203593 2.866736 3.441557 1.098118 3.863453 3.300298 11.878094 10.539128 11.960959 10.669645 8.787619 8.734913 12.064838 10.707464 11.635949 10.217152 6.458038 6.407607 4.093649 2.124676 4.349445 0.000000 15.112707 16.587580 4.958974 13.564378 7.071234 5.833204 3.424109 14.083553 14.645337 12.202696 11.202947 11.894939 14.182221 15.118942 9.461978 9.833113 10.604885 8.120894 3.441486 4.688695 2.185239 3.861179 1.094202 2.181005 15.124343 13.568110 15.529602 14.422302 11.581107 12.751743 14.871445 13.235765 15.574447 14.390391 9.133096 10.578999 8.161980 5.891124 2.557570 4.955849 0.000000 16.139166 16.492060 6.135329 13.983091 7.488951 6.111992 2.090230 14.709518 14.897528 12.578782 11.787078 12.016205 15.001927 15.186758 9.713041 10.387795 10.640116 8.267860 3.877200 5.385187 3.433510 3.306565 2.191775 1.095726 15.700672 14.250273 15.873641 14.594960 12.350265 12.733448 15.638558 14.135475 15.712200 14.336892 9.890484 10.378027 7.998418 5.774857 4.368324 4.163143 2.529746 0.000000 0.3551091 0.0511289 0.0450842 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= 258 258 258 258 260 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 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= 17766 NPrTT= 88966 LenC2= 12508 LenP2D= 38172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.18D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 257 257 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1871.15316397672 -1871.02929658935 0.123867387366 -1871.34823232833 -0.318935738982 -1871.39915162635 -0.050919298018 -1871.48226254948 -0.083110923134 -1871.48508760212 -0.002825052632 -1871.48590520270 -0.000817600584 -1871.48610314844 -0.000197945735 -1871.48611813718 -0.000014988744 -1871.48620652689 -0.000088389706 -1871.48620150341 0.000005023474 -1871.48620737452 -0.000005871113 -1871.48620738435 -0.000000009823 -1871.48620744249 -0.000000058141 -1871.48620744790 -0.000000005416 -1871.48620744840 -0.000000000494 -1871.48620744843 -0.000000000035 -1871.48620744842 0.000000000012 -1871.48620745 18 1.865149104826e+03 -8.443724339584e+03 2.685768862394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.16911256e-01 8.92627510e-01 -1.37077624e+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 8 7 7 7 7 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 0.013554394 -0.032121189 0.016187656 0.024266020 0.028972503 -0.003863248 0.020577515 -0.067365767 0.026905691 0.005699748 0.005572129 0.017602832 -0.002184214 -0.003312676 0.002022562 -0.003855645 -0.008344831 0.005762363 -0.006004575 0.008995971 0.005780228 -0.004669794 0.004574243 -0.003064337 -0.003344752 -0.006762652 -0.016014411 0.017581191 -0.002586238 -0.006090101 -0.001710548 -0.004788078 0.002125255 0.004136286 0.003669462 -0.001660333 -0.010290862 0.018048839 -0.017098397 -0.022414935 -0.019028471 0.010897169 -0.018523281 0.006538318 -0.003031944 -0.004156539 -0.010989615 0.006287449 -0.000673602 0.005257869 -0.002189408 0.017255721 -0.003327828 0.000925033 0.008393228 -0.000783938 0.001717512 -0.012838588 0.070501081 -0.029498843 0.000613918 -0.009122817 -0.004092106 0.000803983 0.004612774 -0.000147071 -0.008277137 -0.002808916 -0.003524946 -0.004871307 0.004840862 0.001471582 -0.003834720 0.000021473 -0.005149867 0.003938057 0.001493262 -0.005249077 -0.005394293 0.002397220 0.003414791 0.004566822 -0.003200335 0.007389810 0.000171551 -0.003169716 0.000167952 0.000980244 0.002705027 -0.000827105 -0.001262750 0.001481349 0.003623957 0.002471796 0.002474578 0.003074568 0.000038648 -0.000575763 -0.003094496 0.003025380 -0.002403742 -0.002886889 -0.001104139 0.001996701 -0.000805334 -0.001987991 0.003732552 -0.001554313 -0.006174256 0.004084908 -0.001359515 -0.003199954 0.002609249 -0.001256413 0.001133714 -0.001140628 -0.000107689 -0.000324301 -0.000809463 -0.000434808 -0.003228528 -0.001446661 -0.002109886 0.001118493 -0.000491047 -0.000245872 0.070501081 0.012422797 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1871.50780961722 -1871.50782875386 -0.000019136644 -1871.50782879056 -0.000000036699 -1871.50782892140 -0.000000130838 -1871.50782896620 -0.000000044798 -1871.50782896954 -0.000000003341 -1871.50782896970 -0.000000000163 -1871.50782896977 -0.000000000067 -1871.50782896979 -0.000000000022 -1871.50782897 9 1.864310511294e+03 -8.386771626077e+03 2.657671801876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701390 -100.699677 -18.744429 -14.073221 -14.054921 -14.045901 -14.015257 -10.015389 -9.972828 -9.971563 -9.971391 -9.968148 -9.967271 -9.957425 -9.952355 -9.951961 -9.943058 -9.936259 -9.931672 -9.923953 -9.923657 -9.919459 -9.918403 -9.916058 -9.179982 -9.178268 -7.005714 -7.004024 -6.992181 -6.991915 -6.990459 -6.990182 -0.971425 -0.925236 -0.900577 -0.880507 -0.802802 -0.789528 -0.786014 -0.774546 -0.749422 -0.718211 -0.710890 -0.705364 -0.688112 -0.658450 -0.620219 -0.599374 -0.597103 -0.586060 -0.569569 -0.564999 -0.553440 -0.533963 -0.508119 -0.499371 -0.486404 -0.468361 -0.461289 -0.447166 -0.444915 -0.442375 -0.435125 -0.423817 -0.411381 -0.403358 -0.399517 -0.398834 -0.389908 -0.387232 -0.373828 -0.372745 -0.370619 -0.364900 -0.359794 -0.356014 -0.353821 -0.346470 -0.344400 -0.340241 -0.326273 -0.312390 -0.287672 -0.271456 -0.269474 -0.267340 -0.265903 -0.264285 -0.255877 -0.241974 -0.241483 -0.228445 -0.223182 -0.207265 -0.182959 -0.099277 -0.075158 -0.072504 -0.053604 -0.046377 -0.034219 -0.008417 0.004883 0.038040 0.055349 0.057477 0.073237 0.075679 0.081544 0.082616 0.093636 0.098110 0.099787 0.102569 0.104472 0.108541 0.118616 0.126026 0.133307 0.139686 0.143038 0.145229 0.149392 0.161583 0.165967 0.167512 0.170904 0.173225 0.184659 0.190425 0.201315 0.209893 0.211251 0.217063 0.218840 0.227622 0.232952 0.242276 0.246005 0.251569 0.252001 0.260769 0.265340 0.271226 0.275043 0.280679 0.288991 0.290964 0.302647 0.313314 0.316554 0.318166 0.323489 0.329792 0.334251 0.336482 0.340537 0.349507 0.357399 0.361581 0.364100 0.368770 0.369998 0.375735 0.380193 0.386117 0.388255 0.389155 0.394764 0.401243 0.406568 0.410033 0.420040 0.423344 0.424845 0.433118 0.437011 0.442015 0.444330 0.455084 0.460927 0.463542 0.470106 0.497863 0.510405 0.511866 0.531163 0.541880 0.567723 0.574237 0.587891 0.589868 0.601487 0.607043 0.610839 0.616500 0.618619 0.629659 0.633555 0.640344 0.646177 0.661858 0.665447 0.671411 0.684694 0.700513 0.703467 0.714388 0.724428 0.738819 0.753627 0.766211 0.795103 0.809684 0.816313 0.839745 0.845684 0.857509 0.861394 0.872198 0.892973 0.899997 0.903475 0.918621 0.930411 0.934190 0.944857 0.950472 0.970177 0.977294 0.994871 0.999039 1.022876 1.028387 1.035528 1.058627 1.072469 1.078130 1.092398 1.103503 1.108061 1.127311 1.130488 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.22404 0.97401 1.01227 1.08255 0.92801 1.79983 1.78759 1.79992 0.22796 0.22890 0.22794 0.88172 0.72598 0.88279 0.91347 0.68572 0.92455 0.74383 1.22404 0.97400 1.01229 1.08227 0.92824 1.79433 1.79226 1.80075 0.22840 0.22855 0.22789 0.81171 0.78534 0.89319 0.80712 0.77668 0.94267 1.13254 0.85915 0.97800 0.85638 1.31708 1.03442 1.01759 0.44351 0.22679 0.36293 1.15911 0.83117 0.80628 0.73394 0.94077 0.96065 1.18529 0.03860 0.12432 0.38702 1.15989 0.83011 0.90007 0.78330 0.82649 1.13374 0.90396 -0.05639 0.20648 0.26124 1.15922 0.83103 0.83455 0.73256 0.91465 1.00683 1.16215 0.11894 0.20806 0.44286 1.15981 0.83029 0.89468 0.74495 0.93330 1.15168 0.82370 -0.09647 0.28425 0.27641 1.17432 0.81424 0.73475 0.63447 0.94387 0.79763 0.89786 0.20780 0.05524 0.13059 1.17432 0.81424 0.73470 0.63451 0.88322 0.85098 0.90543 0.16615 0.09417 0.13415 1.17442 0.81410 0.76761 0.31179 0.82825 0.93272 0.80283 -0.09505 -0.15283 0.16008 1.17431 0.81406 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0.75627 0.05666 0.00945 0.24159 1.17446 0.81419 0.77195 0.49780 0.92955 0.89999 0.74266 0.13736 0.14390 0.21355 0.51336 0.23694 0.51233 0.23421 0.51342 0.23586 0.51233 0.23662 0.51742 0.24683 0.51773 0.24785 0.51057 0.22106 0.51068 0.19493 0.51049 0.21930 0.51086 0.19589 0.51032 0.20728 0.51551 0.26046 0.51362 0.28129 0.49376 0.21605 0.50836 0.20776 0.51749 0.24341 0.51269 0.24947 0.51550 0.23596 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 O N N N N 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 -0.051092 -0.053551 -0.228385 -0.167153 0.051100 -0.410847 -0.002597 -0.390776 -0.391855 0.456072 -0.350179 -0.365862 -0.583732 -0.584364 0.474546 -0.403651 -0.419833 -0.393318 0.230461 0.181140 -0.257999 -0.448428 -0.176713 -0.325390 0.249706 0.253462 0.250724 0.251056 0.235753 0.234423 0.268372 0.294388 0.270210 0.293251 0.282400 0.224028 0.205082 0.290190 0.283873 0.239100 0.237842 0.248546 0.00000 3.73013933e-01 9.31720805e-01 -6.83749854e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9481 2.3682 -1.7379 3.0867 -146.4885 -172.9487 -156.2457 2.8990 7.3667 -0.4777 12.0725 -14.3877 2.3152 2.8990 7.3667 -0.4777 -600.2621 37.1446 5.7019 -181.6882 -113.3197 -50.4043 -83.5281 3.3837 -12.1710 -6.7326 -24361.1343 -3665.6378 -316.3079 611.4177 198.0624 212.8399 -46.4819 -87.1756 -15.4567 -5796.8409 -4308.9106 -612.4926 4.6122 -14.7398 4.7449 0 -1871.507829 4.261E-9 1.133E-5 8.9756189,-10.69693,1.7213111,2.155321,5.476986,-0.3551315 C01 [X(C17H18Cl2N4O1)] 0.3730139 0.9317208 -0.6837499 @ 0.000003800 -0.000005470 0.000023121 -0.000001551 -0.000005658 -0.000011297 -0.000000411 -0.000018677 -0.000001678 -0.000002960 0.000022820 -0.000027612 0.000018091 -0.000012191 0.000007611 -0.000028413 0.000005223 -0.000007092 0.000012492 -0.000010728 -0.000008092 0.000010884 -0.000033856 0.000006970 0.000025016 0.000017992 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-0.000001887 -0.000006262 0.000009104 -0.000011280 -0.000003186 0.000013966 -0.000003107 -0.000004443 0.000003478 0.000001852 -0.000000618 -0.000008838 -0.000000227 -0.000005363 -0.000001256 -0.000002879 -0.000000383 0.000001515 -0.000001335 -0.000001410 347.1140999999998 AuxInfo=1/0/N:23,21,16,17,11,12,13,14,24,8,9,18,22,15,19,10,20,1,2,7,5,6,4,3/E:(3,4)(5,6)(7,8)(10,11)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1/rA:42ClClO1NN2NN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s10;s10;s1s8;s2s9;;s11s15;s12s15;s5s15;;s3s6s19;s19;s7s19;s21;s7s23;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s16;s17;s18;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000260054 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H18Cl2N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.1140999999998 0 1 AuxInfo=1/0/N:23,21,16,17,11,12,13,14,24,8,9,18,22,15,19,10,20,1,2,7,5,6,4,3/E:(3,4)(5,6)(7,8)(10,11)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1/rA:42ClClO1NN2NN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s10;s10;s1s8;s2s9;;s11s15;s12s15;s5s15;;s3s6s19;s19;s7s19;s21;s7s23;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s16;s17;s18;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6982.inp" -scrdir="/scratch/" chk=000260054-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 000260054 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 16 14 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 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| 0.000053 0.000012 0.022903 0.005011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.285716e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1993.2814988859 292 672 292 95 95 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 0 347.1140999999998 AuxInfo=1/0/N:23,21,16,17,11,12,13,14,24,8,9,18,22,15,19,10,20,1,2,7,5,6,4,3/E:(3,4)(5,6)(7,8)(10,11)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1/rA:42ClClO1NN2NN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s10;s10;s1s8;s2s9;;s11s15;s12s15;s5s15;;s3s6s19;s19;s7s19;s21;s7s23;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s16;s17;s18;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.361496 0.000000 10.233319 12.240274 0.000000 4.150422 4.150206 8.853937 0.000000 8.818173 9.591141 2.814648 6.546618 0.000000 10.174339 10.755973 2.351429 7.893158 1.385470 0.000000 14.442326 14.438567 4.858121 12.050290 5.661614 4.292487 0.000000 2.802842 5.012388 9.220497 1.474614 7.226591 8.608979 12.837562 0.000000 4.994451 2.803770 10.071616 1.473965 7.596985 8.885829 12.921134 2.514701 0.000000 4.972564 4.951247 7.563369 1.410016 5.162385 6.496429 10.645164 2.518193 2.514716 0.000000 4.828257 6.326872 6.408798 2.477670 4.301746 5.685096 9.929924 2.925776 3.833964 1.434132 0.000000 6.340722 4.787254 7.560907 2.475725 4.888596 6.090259 10.030875 3.833570 2.921254 1.429865 2.448328 0.000000 1.889149 6.008792 9.358924 2.485112 7.566783 8.935207 13.224987 1.540884 3.378792 3.292141 3.440920 4.574650 0.000000 5.996278 1.889950 10.603550 2.483950 8.064510 9.301406 13.150983 3.382860 1.540929 3.282459 4.569677 3.425710 4.601280 0.000000 7.237203 7.198378 5.120447 4.291233 2.423908 3.671662 7.778092 5.215068 5.214701 2.881226 2.461321 2.466399 5.720112 5.705882 0.000000 6.065370 7.298450 5.103787 3.758617 2.902576 4.286883 8.540559 4.325467 4.983711 2.469220 1.400019 2.820306 4.743651 5.607979 1.425107 0.000000 7.321064 6.023326 6.479641 3.757659 3.705955 4.801547 8.651564 4.982431 4.325746 2.464607 2.811799 1.404660 5.615619 4.730736 1.420844 2.435803 0.000000 8.539509 8.473682 4.126131 5.751642 1.320041 2.305037 6.330815 6.646255 6.636825 4.341640 3.806589 3.795768 7.089480 7.058945 1.460570 2.524630 2.498313 0.000000 12.267120 13.177556 2.425025 10.291669 3.745988 2.446494 2.457307 10.916315 11.323286 8.907442 7.999251 8.536126 11.174640 11.719557 6.112952 6.603917 7.235637 4.746150 0.000000 10.763778 11.995926 1.261423 8.909365 2.422765 1.403787 3.854877 9.466334 10.007453 7.547135 6.562380 7.307622 9.702443 10.462895 4.845485 5.178679 6.084826 3.599741 1.508156 0.000000 13.034031 14.450560 2.874272 11.388176 4.899251 3.703854 2.842135 11.915055 12.480207 10.027878 9.026915 9.751704 12.058337 12.952975 7.304261 7.653594 8.486081 5.992757 1.418787 2.505259 0.000000 13.081931 13.234297 3.700077 10.721382 4.304317 2.942486 1.364828 11.483244 11.629734 9.318414 8.573141 8.759296 11.870624 11.891000 6.459312 7.182321 7.396641 5.022475 1.421004 2.593222 2.430286 0.000000 14.433673 15.597508 4.270524 12.682400 6.148257 4.861275 2.446934 13.260681 13.727598 11.305110 10.356537 10.940931 13.428699 14.154536 8.521817 8.970569 9.630024 7.150192 2.439136 3.802567 1.408539 2.767767 0.000000 15.046248 15.545196 5.054960 12.938516 6.422506 5.052637 1.366035 13.639405 13.883141 11.537618 10.716880 11.019391 13.922347 14.199161 8.682579 9.317444 9.656343 7.247964 2.782142 4.289884 2.430096 2.332516 1.415735 0.000000 2.955640 4.600044 10.253854 2.111293 8.233166 9.610082 13.800476 1.104241 2.569685 3.381095 3.954715 4.556118 2.169089 3.152806 6.166078 5.345134 5.804155 7.608357 11.927730 10.487945 12.950529 12.451464 14.288720 14.636108 0.000000 2.950800 5.729311 8.647441 2.135234 6.832950 8.209981 12.401876 1.103887 3.371826 2.712908 2.656996 4.096988 2.181595 3.957131 5.039839 3.980185 5.053020 6.401535 10.435968 8.971722 11.405791 11.042522 12.761037 13.173711 1.770117 0.000000 4.570383 2.972858 10.895727 2.112015 8.513821 9.826255 13.921605 2.569723 1.104125 3.381070 4.559964 3.952888 3.148386 2.169356 6.169798 5.808384 5.348623 7.606434 12.252451 10.903847 13.366144 12.619197 14.638791 14.848466 2.310748 3.589298 0.000000 5.709512 2.935666 10.024635 2.134333 7.450391 8.675131 12.627654 3.370104 1.104170 2.709568 4.097109 2.655757 3.949827 2.181351 5.044415 5.057681 3.986405 6.392833 11.117836 9.861727 12.287953 11.369819 13.495606 13.604081 3.588482 4.231185 1.770257 0.000000 3.993573 6.795294 6.675408 2.733748 4.937962 6.314284 10.562958 2.584201 4.202728 2.202233 1.093783 3.451175 2.930278 4.988055 3.437300 2.145659 3.905176 4.668949 8.502778 7.019492 9.426470 9.198310 10.794578 11.264900 3.624598 2.068490 4.724642 4.652010 0.000000 6.800943 3.948372 8.560777 2.736450 5.829685 6.952837 10.725993 4.206257 2.584149 2.200777 3.453186 1.093572 4.992216 2.919864 3.441096 3.913424 2.151411 4.649288 9.385359 8.227462 10.635577 9.500798 11.776175 11.769899 4.725615 4.657112 3.625641 2.070871 4.379106 0.000000 2.433151 5.709412 10.137476 2.794401 8.230414 9.578509 13.852074 2.206221 3.230398 3.751623 4.189092 4.836310 1.100157 4.591496 6.265433 5.460195 5.967663 7.644717 11.857379 10.413224 12.757922 12.512487 14.109670 14.570979 2.522867 3.109558 2.738602 3.647348 3.869333 5.052454 0.000000 2.433603 6.670067 8.459812 2.804174 6.782108 8.125667 12.414902 2.209902 3.902820 3.134681 2.951864 4.379756 1.099318 5.189928 5.118035 4.086821 5.205183 6.399999 10.307796 8.835787 11.137024 11.066709 12.511307 13.054638 3.103903 2.557851 3.890878 4.275576 2.428335 4.970410 1.807157 0.000000 5.705616 2.433571 10.946245 2.808204 8.539784 9.807097 13.683121 3.249178 2.207218 3.763065 4.854903 4.191878 4.602472 1.100100 6.271644 5.982064 5.464661 7.638712 12.188661 10.895092 13.397846 12.405907 14.624900 14.710737 2.750898 3.675726 2.514221 3.109011 5.072541 3.872252 4.708007 5.322864 0.000000 6.648193 2.434075 9.997514 2.788657 7.396954 8.570390 12.280069 3.888328 2.209345 3.108095 4.353185 2.928046 5.176137 1.099296 5.087198 5.177778 4.063676 6.349313 10.964052 9.768796 12.241201 11.047509 13.399096 13.370850 3.877337 4.260102 3.104060 2.567116 4.943663 2.420661 5.299679 5.592616 1.806930 0.000000 6.315119 8.330357 4.264324 4.644960 2.577787 3.912838 8.142915 4.964037 5.959082 3.462009 2.169919 3.915101 5.243318 6.591545 2.171474 1.094841 3.424680 2.735464 6.034643 4.549013 6.968039 6.779837 8.328454 8.802280 5.999710 4.455459 6.718138 6.090617 2.470534 5.008096 6.057003 4.483334 6.871948 6.181764 0.000000 8.345819 6.242330 6.839752 4.633200 4.031065 4.882917 8.370247 5.950049 4.947633 3.450053 3.909276 2.159829 6.592290 5.210826 2.182246 3.435562 1.097524 2.715123 7.230172 6.253213 8.532833 7.199673 9.570161 9.451131 6.703685 6.082053 5.986736 4.443558 5.002696 2.453612 6.846969 6.207059 6.041620 4.445989 4.337071 0.000000 9.408071 8.569773 4.742722 6.315660 2.130639 2.554731 6.011942 7.364508 7.005426 4.929117 4.655770 4.085648 7.854169 7.335222 2.195098 3.494381 2.682853 1.110908 4.817163 3.956483 6.135895 4.803513 7.145039 7.045375 8.276313 7.214500 8.015871 6.630720 5.604716 4.738927 8.311703 7.212869 8.011859 6.546889 3.831101 2.427857 0.000000 10.851135 10.813139 3.251345 8.270059 2.104132 1.031385 3.846027 9.122899 9.130838 6.860094 6.230483 6.246316 9.497813 9.484502 3.978935 4.863240 4.875909 2.519031 2.570351 2.106413 3.917175 2.579990 4.858334 4.783592 10.097324 8.801826 10.110310 8.824825 6.972904 6.993444 10.068141 8.722337 10.067175 8.693961 4.675922 4.722804 2.295120 0.000000 12.593711 14.576152 2.547320 11.286581 4.993469 4.001977 3.936340 11.696056 12.453034 9.969775 8.870401 9.837003 11.735806 13.013211 7.383421 7.544257 8.648610 6.189156 2.167197 2.669494 1.094695 3.420336 2.196609 3.440959 12.747735 11.161219 13.282221 12.305877 9.158027 10.776964 12.459605 10.779863 13.416840 12.371965 6.753898 8.819159 6.500471 4.437854 0.000000 12.735655 12.390818 4.064508 10.107561 3.956598 2.710870 2.078546 10.950725 10.938241 8.709654 8.082050 8.054239 11.445270 11.104989 5.869620 6.722916 6.684190 4.448495 2.203593 2.866736 3.441557 1.098118 3.863454 3.300299 11.878093 10.539128 11.960959 10.669644 8.787619 8.734912 12.064838 10.707463 11.635948 10.217152 6.458037 6.407607 4.093648 2.124676 4.349445 0.000000 15.112707 16.587580 4.958974 13.564378 7.071234 5.833204 3.424109 14.083553 14.645337 12.202696 11.202946 11.894939 14.182221 15.118942 9.461978 9.833113 10.604885 8.120894 3.441486 4.688694 2.185240 3.861178 1.094201 2.181005 15.124342 13.568110 15.529601 14.422301 11.581107 12.751743 14.871445 13.235765 15.574447 14.390391 9.133095 10.578999 8.161980 5.891124 2.557570 4.955849 0.000000 16.139165 16.492060 6.135329 13.983091 7.488951 6.111992 2.090230 14.709518 14.897528 12.578782 11.787078 12.016204 15.001927 15.186758 9.713041 10.387795 10.640116 8.267860 3.877200 5.385187 3.433510 3.306565 2.191775 1.095725 15.700672 14.250273 15.873641 14.594960 12.350265 12.733448 15.638558 14.135475 15.712199 14.336891 9.890484 10.378027 7.998418 5.774857 4.368324 4.163144 2.529746 0.000000 C17H18Cl2N4O 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 0 347.1140999999998 AuxInfo=1/0/N:23,21,16,17,11,12,13,14,24,8,9,18,22,15,19,10,20,1,2,7,5,6,4,3/E:(3,4)(5,6)(7,8)(10,11)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,24.1/rA:42ClClO1NN2NN2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s10;s10;s1s8;s2s9;;s11s15;s12s15;s5s15;;s3s6s19;s19;s7s19;s21;s7s23;s8;s8;s9;s9;s11;s12;s13;s13;s14;s14;s16;s17;s18;s6;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3551091 0.0511289 0.0450842 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= 17766 NPrTT= 88966 LenC2= 12508 LenP2D= 38172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.18D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 257 257 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1871.17356621218 -1871.24291153636 -0.069345324178 -1871.29406551579 -0.051153979428 -1870.91002664068 0.384038875108 -1871.48182079713 -0.571794156449 -1871.50174154555 -0.019920748427 -1871.50685885411 -0.005117308554 -1871.50750893563 -0.000650081521 -1871.50756346373 -0.000054528098 -1871.50757523291 -0.000011769180 -1871.50782960013 -0.000254367219 -1871.50782710483 0.000002495299 -1871.50783040208 -0.000003297256 -1871.50783039266 0.000000009425 -1871.50783048835 -0.000000095691 -1871.50783049897 -0.000000010622 -1871.50783049964 -0.000000000668 -1871.50783049967 -0.000000000035 -1871.50783049971 -0.000000000039 -1871.50783050 19 1.864310520833e+03 -8.386771677332e+03 2.657671827114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589480. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 1.71D+03 3.32D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 4.75D+02 5.80D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 1.48D+00 1.26D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 1.29D-03 2.68D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 97 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.62D-07 3.98D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 15 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.57D-11 3.01D-07. 2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 2.20D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 618 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 552.213 -12.084 246.399 -0.749 -16.747 116.775 891.432 -48.909 514.089 6.830 -57.903 192.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3865S 2018-02-20T12:07:09.000+01:00 -100.70139 -100.69968 -18.74443 -14.07322 -14.05492 -14.04590 -14.01526 -10.01539 -9.97283 -9.97156 -9.97139 -9.96815 -9.96727 -9.95743 -9.95236 -9.95196 -9.94306 -9.93626 -9.93167 -9.92395 -9.92366 -9.91946 -9.91840 -9.91606 -9.17998 -9.17827 -7.00571 -7.00402 -6.99218 -6.99191 -6.99046 -6.99018 -0.97143 -0.92524 -0.90058 -0.88051 -0.80280 -0.78953 -0.78601 -0.77455 -0.74942 -0.71821 -0.71089 -0.70536 -0.68811 -0.65845 -0.62022 -0.59937 -0.59710 -0.58606 -0.56957 -0.56500 -0.55344 -0.53396 -0.50812 -0.49937 -0.48640 -0.46836 -0.46129 -0.44717 -0.44491 -0.44237 -0.43513 -0.42382 -0.41138 -0.40336 -0.39952 -0.39883 -0.38991 -0.38723 -0.37383 -0.37275 -0.37062 -0.36490 -0.35979 -0.35601 -0.35382 -0.34647 -0.34440 -0.34024 -0.32627 -0.31239 -0.28767 -0.27146 -0.26947 -0.26734 -0.26590 -0.26428 -0.25588 -0.24197 -0.24148 -0.22844 -0.22318 -0.20727 -0.18296 -0.09928 -0.07516 -0.07250 -0.05360 -0.04638 -0.03422 -0.00842 0.00488 0.03804 0.05535 0.05747 0.07324 0.07568 0.08154 0.08261 0.09364 0.09811 0.09979 0.10257 0.10447 0.10854 0.11862 0.12603 0.13331 0.13969 0.14304 0.14523 0.14939 0.16158 0.16597 0.16751 0.17090 0.17322 0.18466 0.19043 0.20132 0.20989 0.21125 0.21706 0.21884 0.22762 0.23295 0.24227 0.24600 0.25157 0.25200 0.26077 0.26534 0.27123 0.27504 0.28068 0.28899 0.29096 0.30265 0.31331 0.31656 0.31817 0.32349 0.32979 0.33425 0.33648 0.34054 0.34951 0.35740 0.36158 0.36410 0.36877 0.37000 0.37574 0.38019 0.38612 0.38826 0.38916 0.39476 0.40124 0.40657 0.41003 0.42004 0.42334 0.42485 0.43312 0.43701 0.44202 0.44433 0.45508 0.46093 0.46354 0.47011 0.49786 0.51041 0.51187 0.53116 0.54188 0.56772 0.57424 0.58789 0.58987 0.60149 0.60704 0.61084 0.61650 0.61862 0.62966 0.63356 0.64034 0.64618 0.66186 0.66545 0.67141 0.68469 0.70052 0.70347 0.71439 0.72443 0.73882 0.75363 0.76621 0.79510 0.80968 0.81631 0.83974 0.84568 0.85751 0.86140 0.87220 0.89297 0.90000 0.90348 0.91862 0.93041 0.93419 0.94486 0.95047 0.97018 0.97729 0.99487 0.99904 1.02288 1.02838 1.03553 1.05863 1.07247 1.07813 1.09240 1.10350 1.10806 1.12731 1.13049 1.14892 1.16217 1.18221 1.18838 1.22958 1.23492 1.26423 1.29035 1.32871 1.34634 1.40396 1.44758 1.46196 1.47497 1.52200 1.54611 1.68442 5.89149 5.89274 5.89463 5.89752 5.91118 5.91295 8.64663 8.66233 22.27885 22.28572 22.46001 22.46421 22.47490 22.52451 22.54378 22.56141 22.56397 22.57560 22.58898 22.60201 22.63020 22.65645 22.70705 22.73859 22.77769 31.42441 31.49949 31.52616 31.53726 41.54929 217.52016 217.53799 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 O N N N N 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 -0.051094 -0.053550 -0.228384 -0.167151 0.051105 -0.410847 -0.002592 -0.390797 -0.391874 0.456065 -0.350162 -0.365876 -0.583720 -0.584346 0.474567 -0.403664 -0.419840 -0.393331 0.230463 0.181141 -0.257997 -0.448434 -0.176713 -0.325395 0.249710 0.253468 0.250725 0.251063 0.235748 0.234425 0.268369 0.294387 0.270209 0.293249 0.282402 0.224030 0.205086 0.290188 0.283875 0.239101 0.237842 0.248547 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 Cl O N N N N C C C C C C C C C C C C C C C C C -0.051094 -0.053550 -0.228384 -0.167151 0.051105 -0.120659 -0.002592 0.112382 0.109914 0.456065 -0.114414 -0.131451 -0.020964 -0.020887 0.474567 -0.121262 -0.195809 -0.188245 0.230463 0.181141 0.025877 -0.209333 0.061129 -0.076848 0.00000 3.66960887e-01 -9.24190001e-01 6.97097438e-01 5.52213400e+02 -1.20835449e+01 2.46398873e+02 -7.48530878e-01 -1.67465508e+01 1.16775100e+02 -2.1340 -1.8860 -0.0017 -0.0011 -0.0006 6.4813 16.7774 17.8523 24.1142 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 16.6066 17.8387 24.1104 30.6236 40.7189 45.4646 56.6213 71.3381 91.2892 104.2144 121.7040 133.2516 165.8706 178.8412 202.0815 208.8443 217.8252 241.8813 242.7163 266.0442 300.3895 345.3178 354.9355 378.4456 401.4102 406.0327 421.9406 429.0729 469.6505 501.7253 524.2158 543.1433 590.8435 610.1600 625.2250 633.7169 670.8711 694.5183 698.1410 700.3113 720.3838 737.6632 738.3748 784.3729 790.7061 808.1275 828.2654 833.3941 835.5155 896.5097 915.9602 925.7687 951.0277 956.2747 958.7260 987.3350 996.7235 998.8628 1001.1160 1003.7656 1015.7505 1034.9565 1035.3158 1038.0602 1042.1352 1107.5128 1118.6343 1127.2695 1140.4879 1182.4714 1197.7467 1201.9171 1221.3888 1248.0067 1255.3211 1255.9994 1257.8017 1278.8385 1293.9374 1311.6419 1320.8394 1332.2677 1342.4750 1353.5914 1355.2337 1376.7700 1392.0875 1405.6396 1441.5848 1456.0060 1460.0540 1460.2514 1485.5028 1503.5370 1506.9036 1524.0676 1544.6414 1550.6441 1579.6435 1587.7880 1615.5389 1628.3011 2954.3040 3016.4110 3021.4053 3063.2128 3064.0978 3072.4758 3077.9233 3103.0848 3118.6627 3137.9117 3146.9752 3148.3169 3148.4318 3155.5218 3161.3335 3168.7689 3174.3688 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