Gaussian 09 GINC-KIMIK2075 CBGUSER 000286261 EM64L-G09RevD.01 27-Mar-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 355.1360999999997 0 1 AuxInfo=1/0/N:25,17,18,23,10,11,22,13,14,8,9,19,24,21,15,20,7,16,12,1,2,6,5,4,3/E:(2,3)(5,6)(8,9)(10,11)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2/rA:45ClClNNN2N2C3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s7;s7;s4;s1s8;s2s9;;s5s12;s10s15;s11s15;s12;s6s19;s4s5;s16;s20s22;s6s15;s21;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s17;s18;s19;s4;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25434.inp" -scrdir="/scratch/" chk=000286261.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286261 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 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 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 20 21 22 22 23 24 25 25 25 13 14 7 8 9 12 21 39 16 21 20 24 10 11 13 26 27 14 28 29 17 30 18 31 16 19 32 33 34 35 17 18 24 22 36 37 20 38 23 25 23 40 41 42 43 44 45 1.7915 1.7917 1.3985 1.4793 1.4795 1.407 1.4323 1.0008 1.4138 1.3411 1.4282 1.2955 1.4209 1.4197 1.5303 1.118 1.118 1.5301 1.1183 1.1179 1.3885 1.0855 1.3885 1.0859 1.4395 1.4014 1.1084 1.106 1.1086 1.1062 1.4067 1.408 1.472 1.4062 1.0917 1.0957 1.3963 1.0837 1.4279 1.4769 1.3834 1.0895 1.0889 1.1048 1.1065 1.1 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 7 8 12 12 21 16 20 3 3 10 3 3 3 13 13 26 3 3 3 14 14 28 7 7 17 7 7 18 4 4 16 1 1 1 8 8 32 2 2 2 9 9 34 17 17 18 5 5 12 10 10 15 11 11 15 12 12 20 6 6 19 4 4 5 16 16 23 20 20 22 6 6 15 21 21 21 43 43 44 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 25 25 25 25 25 25 8 9 9 21 39 39 21 24 10 11 11 13 26 27 26 27 27 14 28 29 28 29 29 17 30 30 18 31 31 16 19 19 8 32 33 32 33 33 9 34 35 34 35 35 18 24 24 12 22 22 15 36 36 15 37 37 20 38 38 19 23 23 5 25 25 23 40 40 22 41 41 15 42 42 43 44 45 44 45 45 121.7736 121.7003 116.5182 106.5224 126.0959 127.3739 106.2657 122.6777 120.6311 120.6634 118.7053 111.8543 109.8361 109.5574 109.4452 110.5789 105.3659 112.031 109.6832 109.4666 109.408 110.6345 105.4028 120.1361 120.6939 119.1676 120.2243 120.7712 119.0026 105.7203 132.1148 122.1638 109.9815 107.3224 107.2233 112.1576 111.4442 108.5038 109.9991 107.3443 107.2284 112.1913 111.445 108.4232 118.6786 119.4874 121.8339 109.6858 130.389 119.9249 121.1734 119.0594 119.7672 121.0821 119.7952 119.1227 116.3606 121.8575 121.7707 119.3119 118.3199 122.1365 111.8055 121.1812 127.0132 118.2094 119.8155 121.975 121.2017 118.5728 120.2179 120.3502 124.8811 114.7687 110.4226 112.0989 112.0539 106.8675 106.8239 108.2984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 21 21 39 39 12 12 39 39 21 21 16 16 24 24 20 20 3 3 11 11 3 3 10 10 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 7 7 30 30 7 7 31 31 4 4 19 19 4 4 16 16 18 18 24 24 17 17 24 24 17 17 18 18 5 5 12 12 12 12 38 38 6 6 19 19 4 4 4 5 5 5 16 16 40 40 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 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 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 21 21 21 21 16 16 21 21 20 20 24 24 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 24 24 24 24 22 22 22 22 20 20 20 20 23 23 23 23 25 25 25 25 25 25 23 23 23 23 10 11 10 11 13 26 27 13 26 27 14 28 29 14 28 29 16 19 16 19 5 25 5 25 12 22 4 25 19 23 15 42 17 30 17 30 18 31 18 31 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 15 36 15 36 15 37 15 37 5 22 5 22 20 38 20 38 10 36 10 36 11 37 11 37 6 42 6 42 23 40 23 40 6 23 6 23 22 41 22 41 43 44 45 43 44 45 20 41 20 41 0.2602 -179.9078 179.2069 -0.9611 -83.9485 37.7862 153.0693 97.053 -141.2123 -25.9292 -82.6994 39.0003 154.1908 96.2999 -142.0005 -26.8099 -0.0772 -179.6802 -179.1202 1.2769 0.1691 -179.9093 179.1959 -0.8824 0.1321 -179.6677 -0.1849 179.8991 93.3895 -92.0213 179.8213 -0.1815 179.9507 -0.6172 0.1154 179.5476 -179.8048 -0.3058 0.0304 179.5294 -79.2727 40.0779 161.956 158.7681 -81.8813 39.9968 43.128 162.4786 -75.6433 -79.2035 40.2084 162.0069 158.9391 -81.649 40.1495 43.2443 162.6562 -75.5453 -0.1715 179.8152 -179.6123 0.3744 -0.1233 179.9344 -179.6311 0.4266 -0.0302 179.7938 179.6219 -0.5541 -179.8299 -1.0269 0.6216 179.4246 0.0791 -179.9075 -179.9997 0.0137 0.0696 -179.9878 -179.8497 0.093 -179.6909 0.3117 0.2277 -179.7697 -179.9089 0.1017 0.3086 -179.6808 173.8911 -0.4832 -4.913 -179.2873 -174.1514 4.8436 0.2764 179.2714 -179.8958 -60.86 61.1526 0.0131 119.0489 -118.9385 -0.1768 -179.1554 179.8124 0.8338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 270 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 45 45 45 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= 19701 NPrTT= 98486 LenC2= 13998 LenP2D= 42696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.74D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00377 0.00625 0.00758 0.00920 0.00960 0.01071 0.01095 0.01371 0.01443 0.01637 0.01725 0.01753 0.01774 0.01836 0.01853 0.01877 0.01953 0.01976 0.01983 0.02029 0.02034 0.02088 0.02100 0.02130 0.02138 0.02164 0.02180 0.02352 0.02561 0.03043 0.04039 0.04314 0.04593 0.04816 0.05412 0.05434 0.05531 0.05654 0.05819 0.07273 0.07639 0.09528 0.09701 0.13243 0.13378 0.13794 0.15343 0.15871 0.15963 0.15995 0.15999 0.16000 0.16001 0.16006 0.16017 0.16034 0.16038 0.16077 0.16113 0.16131 0.16339 0.18424 0.21312 0.21753 0.22003 0.22199 0.22426 0.22782 0.22834 0.23100 0.23359 0.23787 0.24107 0.24680 0.24858 0.24898 0.24993 0.25147 0.25217 0.26715 0.28261 0.28499 0.29775 0.30277 0.31224 0.31774 0.31908 0.32066 0.32779 0.32882 0.32972 0.33010 0.33049 0.33295 0.33669 0.33698 0.34159 0.34178 0.34636 0.34754 0.34885 0.34958 0.35148 0.35203 0.35398 0.35577 0.35937 0.36338 0.38668 0.39962 0.40320 0.40741 0.41268 0.42007 0.42942 0.43457 0.43709 0.44269 0.44650 0.45425 0.45905 0.47477 0.47564 0.48757 0.51762 0.54399 0.55176 0.70112 RFO step: Lambda=-4.66520718D-07. 1 2 3 0.00205038 0.00000194 0.00000000 0.00000092 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.58137 3.58145 2.65508 2.77948 2.77970 2.65310 2.65991 1.92414 2.67325 2.54172 2.68384 2.48479 2.70698 2.71478 2.90230 2.09591 2.08292 2.90146 2.09528 2.08339 2.65319 2.06588 2.64576 2.06676 2.71774 2.65360 2.07719 2.08123 2.07723 2.08114 2.68557 2.69114 2.76695 2.67154 2.07456 2.06936 2.68358 2.06715 2.72020 2.83030 2.65610 2.06789 2.07053 2.10036 2.07915 2.09075 2.09066 2.11396 2.11690 2.05226 1.88273 2.20505 2.19540 1.83837 2.12331 2.12014 2.11887 2.04418 1.99920 1.92106 1.89615 1.88432 1.91109 1.84591 1.99854 1.92174 1.89448 1.88478 1.91272 1.84551 2.11145 2.10700 2.06473 2.11630 2.10396 2.06292 1.82239 2.31823 2.14248 1.93210 1.83270 1.83526 1.97161 1.94645 1.93756 1.93157 1.83301 1.83563 1.97153 1.94687 1.93708 2.05037 2.10255 2.13026 1.92731 2.27136 2.08436 2.12435 2.07682 2.08201 2.11967 2.10602 2.05749 2.04913 2.16037 2.07362 2.03215 2.15291 2.09724 1.95398 2.13757 2.19164 2.06753 2.09563 2.11994 2.12485 2.07552 2.08209 2.13509 2.13202 2.01565 1.89465 1.95237 1.95242 1.89087 1.89099 1.88074 -0.02542 3.11523 3.12913 -0.01341 -1.36508 0.76174 2.77534 1.76403 -2.39234 -0.37874 -1.38383 0.74364 2.75619 1.77027 -2.38545 -0.37290 -0.00030 3.12743 -3.14119 -0.01345 -0.00189 3.13897 3.13900 -0.00333 -0.00340 -3.12598 0.00323 -3.13761 2.64660 -0.54018 3.08596 -0.08859 3.14141 -0.00271 0.00073 3.13979 -3.13346 0.00335 0.00723 -3.13914 -1.18856 0.86108 3.05772 2.94788 -1.28567 0.91097 0.94612 2.99576 -1.09078 -1.18597 0.86365 3.05992 2.94969 -1.28387 0.91240 0.94731 2.99693 -1.08999 -0.00820 3.13949 3.13586 0.00036 -0.00797 3.13578 3.13830 -0.00114 0.00228 3.12719 -3.12722 -0.00232 3.12904 -0.00015 -0.02851 3.12548 0.00751 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0.00001 0.00006 0.00030 0.00035 0.00004 0.00039 -0.00026 0.00009 -0.00006 0.00008 0.00001 0.00015 -0.00006 0.00013 -0.00003 0.00016 0.00013 0.00030 -0.00008 0.00009 -0.00001 0.00016 -0.00017 -0.00041 -0.00024 -0.00057 0.00000 -0.00016 -0.00014 -0.00030 -0.00014 -0.00010 -0.00008 -0.00012 -0.00027 -0.00009 -0.00015 0.00006 0.00003 -0.00003 -0.00012 0.00007 0.00012 -0.00002 0.00014 -0.00002 -0.00006 -0.00006 0.00002 -0.00004 -0.00001 0.00004 -0.00003 0.00006 0.00001 -0.00005 -0.00003 -0.00011 0.00004 -0.00009 0.00005 -0.00011 -0.00028 0.00004 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00018 0.00006 -0.00002 0.00003 0.00020 -0.00004 0.00001 0.00002 -0.00004 0.00003 0.00002 0.00007 0.00013 -0.00020 0.00001 -0.00057 0.00015 0.00001 -0.00016 -0.00018 -0.00020 0.00014 0.00008 -0.00002 0.00021 0.00002 -0.00008 0.00006 -0.00042 0.00022 0.00022 0.00004 0.00010 -0.00014 0.00016 -0.00005 -0.00011 -0.00002 -0.00002 0.00004 -0.00023 0.00028 0.00007 0.00004 -0.00021 0.00008 0.00003 0.00029 -0.00010 0.00006 -0.00037 0.00013 0.00000 -0.00001 0.00001 -0.00005 -0.00001 0.00006 0.00001 0.00005 -0.00006 -0.00004 0.00001 0.00003 -0.00009 0.00000 0.00008 -0.00023 0.00015 0.00008 -0.00002 -0.00008 0.00010 -0.00011 0.00023 -0.00012 0.00001 -0.00007 0.00007 0.00008 -0.00009 0.00005 0.00005 -0.00020 -0.00019 0.00023 0.00024 -0.00010 -0.00009 0.00024 -0.00025 0.00008 0.00061 0.00043 0.00066 0.00077 0.00059 0.00082 0.00059 -0.00001 0.00024 0.00043 -0.00017 0.00008 -0.00128 -0.00113 -0.00008 0.00008 0.00223 0.00125 0.00103 0.00005 0.00127 0.00120 -0.00213 -0.00111 0.00009 0.00025 -0.00144 0.00015 0.00016 0.00010 -0.00016 -0.00022 -0.00020 -0.00010 0.00012 0.00022 -0.00194 -0.00172 -0.00175 -0.00162 -0.00140 -0.00143 -0.00190 -0.00167 -0.00171 -0.00196 -0.00154 -0.00162 -0.00155 -0.00113 -0.00121 -0.00170 -0.00128 -0.00137 0.00008 0.00003 0.00014 0.00009 0.00000 -0.00002 -0.00009 -0.00011 0.00004 0.00009 -0.00010 -0.00004 -0.00033 -0.00029 -0.00015 -0.00011 0.00005 0.00009 -0.00014 -0.00010 -0.00009 -0.00007 0.00011 0.00012 0.00152 0.00003 0.00132 -0.00017 0.00019 0.00025 0.00012 0.00018 0.00042 0.00026 0.00038 0.00022 -0.00035 -0.00021 -0.00019 -0.00006 0.00043 0.00063 0.00022 -0.00068 -0.00049 -0.00089 -0.00001 -0.00014 -0.00007 -0.00019 3.58123 3.58135 2.65501 2.77936 2.77943 2.65301 2.65976 1.92420 2.67327 2.54169 2.68372 2.48486 2.70710 2.71476 2.90244 2.09589 2.08286 2.90140 2.09530 2.08335 2.65318 2.06593 2.64574 2.06682 2.71775 2.65355 2.07716 2.08112 2.07727 2.08105 2.68562 2.69103 2.76666 2.67158 2.07454 2.06934 2.68356 2.06718 2.72019 2.83048 2.65616 2.06787 2.07056 2.10056 2.07911 2.09076 2.09068 2.11392 2.11693 2.05227 1.88280 2.20518 2.19520 1.83838 2.12274 2.12029 2.11888 2.04401 1.99902 1.92086 1.89629 1.88439 1.91106 1.84612 1.99856 1.92166 1.89453 1.88436 1.91295 1.84573 2.11149 2.10710 2.06459 2.11647 2.10391 2.06280 1.82237 2.31821 2.14252 1.93187 1.83298 1.83532 1.97165 1.94624 1.93764 1.93160 1.83330 1.83553 1.97158 1.94650 1.93721 2.05037 2.10254 2.13027 1.92726 2.27135 2.08442 2.12436 2.07686 2.08195 2.11963 2.10603 2.05752 2.04904 2.16038 2.07370 2.03192 2.15306 2.09733 1.95396 2.13750 2.19173 2.06742 2.09586 2.11982 2.12486 2.07545 2.08216 2.13517 2.13193 2.01570 1.89470 1.95218 1.95223 1.89110 1.89123 1.88064 -0.02550 3.11548 3.12887 -0.01333 -1.36447 0.76217 2.77599 1.76480 -2.39174 -0.37792 -1.38324 0.74363 2.75642 1.77070 -2.38562 -0.37282 -0.00159 3.12630 -3.14126 -0.01338 0.00034 3.14022 3.14002 -0.00328 -0.00214 -3.12478 0.00110 -3.13872 2.64669 -0.53993 3.08451 -0.08844 3.14157 -0.00261 0.00057 3.13957 -3.13366 0.00325 0.00735 -3.13893 -1.19050 0.85937 3.05598 2.94626 -1.28706 0.90955 0.94422 2.99409 -1.09249 -1.18793 0.86211 3.05830 2.94814 -1.28500 0.91118 0.94560 2.99565 -1.09135 -0.00812 3.13952 3.13600 0.00045 -0.00797 3.13576 3.13820 -0.00125 0.00232 3.12728 -3.12732 -0.00236 3.12871 -0.00044 -0.02867 3.12537 0.00756 -3.14010 -3.13128 0.00425 0.00045 3.13996 3.13924 -0.00443 3.09798 -0.01420 -0.04073 3.13028 3.14006 0.01212 0.01885 -3.10909 3.14100 0.04290 -0.01239 -3.11049 -3.12271 -0.02200 -0.02776 3.07295 3.13945 -1.05802 1.05354 -0.00410 2.08163 -2.09000 -0.00410 -3.10466 3.12364 0.02308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000027 0.008440 0.002051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.763419e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 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 20 21 22 22 23 24 25 25 25 13 14 7 8 9 12 21 39 16 21 20 24 10 11 13 26 27 14 28 29 17 30 18 31 16 19 32 33 34 35 17 18 24 22 36 37 20 38 23 25 23 40 41 42 43 44 45 1.8952 1.8952 1.405 1.4708 1.471 1.404 1.4076 1.0182 1.4146 1.345 1.4202 1.3149 1.4325 1.4366 1.5358 1.1091 1.1022 1.5354 1.1088 1.1025 1.404 1.0932 1.4001 1.0937 1.4382 1.4042 1.0992 1.1013 1.0992 1.1013 1.4211 1.4241 1.4642 1.4137 1.0978 1.0951 1.4201 1.0939 1.4395 1.4977 1.4055 1.0943 1.0957 1.1115 1.1002 1.1064 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 7 8 12 12 21 16 20 3 3 10 3 3 3 13 13 26 3 3 3 14 14 28 7 7 17 7 7 18 4 4 16 1 1 1 8 8 32 2 2 2 9 9 34 17 17 18 5 5 12 10 10 15 11 11 15 12 12 20 6 6 19 4 4 5 16 16 23 20 20 22 6 6 15 21 21 21 43 43 44 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 25 25 25 25 25 25 8 9 9 21 39 39 21 24 10 11 11 13 26 27 26 27 27 14 28 29 28 29 29 17 30 30 18 31 31 16 19 19 8 32 33 32 33 33 9 34 35 34 35 35 18 24 24 12 22 22 15 36 36 15 37 37 20 38 38 19 23 23 5 25 25 23 40 40 22 41 41 15 42 42 43 44 45 44 45 45 121.1208 121.2896 117.5856 107.8724 126.3402 125.7873 105.3306 121.6569 121.4752 121.4021 117.1227 114.5459 110.0687 108.6414 107.9634 109.4971 105.7629 114.5079 110.1076 108.5456 107.9898 109.591 105.74 120.9774 120.7222 118.3002 121.2552 120.5479 118.1963 104.4153 132.825 122.7551 110.7014 105.0063 105.1524 112.9648 111.5236 111.0142 110.671 105.0239 105.1741 112.9602 111.5473 110.9867 117.4776 120.4674 122.0548 110.4267 130.1395 119.4253 121.716 118.9928 119.2903 121.4482 120.6662 117.8855 117.4066 123.7802 118.8094 116.4335 123.3527 120.1632 111.9546 122.4739 125.5715 118.4609 120.0707 121.4636 121.7451 118.9188 119.295 122.3315 122.1558 115.4881 108.5556 111.8628 111.8652 108.339 108.3457 107.7587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 21 21 39 39 12 12 39 39 21 21 16 16 24 24 20 20 3 3 11 11 3 3 10 10 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 7 7 30 30 7 7 31 31 4 4 19 19 4 4 16 16 18 18 24 24 17 17 24 24 17 17 18 18 5 5 12 12 12 12 38 38 6 6 19 19 4 4 4 5 5 5 16 16 40 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 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 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 21 21 21 21 16 16 21 21 20 20 24 24 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 24 24 24 24 22 22 22 22 20 20 20 20 23 23 23 23 25 25 25 25 25 25 23 23 23 10 11 10 11 13 26 27 13 26 27 14 28 29 14 28 29 16 19 16 19 5 25 5 25 12 22 4 25 19 23 15 42 17 30 17 30 18 31 18 31 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 15 36 15 36 15 37 15 37 5 22 5 22 20 38 20 38 10 36 10 36 11 37 11 37 6 42 6 42 23 40 23 40 6 23 6 23 22 41 22 41 43 44 45 43 44 45 20 41 20 -1.4562 178.4896 179.2857 -0.7685 -78.213 43.6445 159.0151 101.0717 -137.0707 -21.7002 -79.2874 42.6074 157.9178 101.4291 -136.6761 -21.3656 -0.0174 179.1885 -179.9767 -0.7708 -0.1083 179.8498 179.8513 -0.1906 -0.195 -179.1056 0.1848 -179.7717 151.6391 -30.9498 176.8123 -5.0757 179.9896 -0.1551 0.0416 179.8968 -179.5339 0.1922 0.4141 -179.8597 -68.0994 49.3364 175.1947 168.9009 -73.6633 52.195 54.2088 171.6446 -62.4971 -67.9511 49.4837 175.3205 169.0048 -73.5604 52.2764 54.2767 171.7114 -62.4517 -0.4696 179.8793 179.6717 0.0206 -0.4565 179.6671 179.8111 -0.0653 0.1308 179.1746 -179.1766 -0.1328 179.281 -0.0086 -1.6336 179.0769 0.4303 -179.9196 -179.401 0.2491 0.0306 179.9103 179.8591 -0.2612 177.4143 -0.8151 -2.4092 179.3615 179.901 0.6802 1.0731 -178.1477 179.942 2.4431 -0.7319 -178.2308 -178.8985 -1.2482 -1.5799 176.0704 179.8522 -60.6559 60.3506 -0.1956 119.2963 -119.6972 -0.2344 -177.8761 178.975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.1360999999997 AuxInfo=1/0/N:25,17,18,23,10,11,22,13,14,8,9,19,24,21,15,20,7,16,12,1,2,6,5,4,3/E:(2,3)(5,6)(8,9)(10,11)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2/rA:45ClClNNN2N2C3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s7;s7;s4;s1s8;s2s9;;s5s12;s10s15;s11s15;s12;s6s19;s4s5;s16;s20s22;s6s15;s21;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s17;s18;s19;s4;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.949803 0.000000 3.333568 3.336022 0.000000 13.350979 13.830033 11.176621 0.000000 14.596727 14.393424 12.062723 2.297130 0.000000 9.150341 8.899996 6.467568 4.986697 5.605359 0.000000 4.401958 4.390707 1.398481 9.821280 10.677466 5.093738 0.000000 2.724940 3.493816 1.479298 12.155595 13.047661 7.526749 2.514509 0.000000 3.501830 2.725225 1.479469 11.848907 12.743229 7.157873 2.513764 2.516242 0.000000 4.936181 5.369203 2.449426 9.399027 10.224046 4.835091 1.420922 2.901614 3.816588 0.000000 5.383871 4.923902 2.448717 9.008622 9.845439 4.258089 1.419655 3.816099 2.900241 2.443808 0.000000 12.402287 12.583246 10.036169 1.407001 2.332863 3.690894 8.662831 11.031722 10.720697 8.250334 7.841396 0.000000 1.791549 4.801799 2.493116 12.297117 13.411828 8.005613 3.291353 1.530330 3.401927 3.433208 4.550141 11.290009 0.000000 4.807135 1.791748 2.495667 12.329682 12.981461 7.481356 3.282253 3.397236 1.530107 4.540169 3.422589 11.117732 4.622005 0.000000 6.931275 6.911272 4.228622 7.128096 7.888479 2.402549 2.830142 5.162868 5.162102 2.434904 2.434963 5.918812 5.667958 5.653114 0.000000 13.260359 12.983083 10.667829 2.269253 1.413781 4.211528 9.283373 11.661309 11.353598 8.850857 8.455148 1.439550 12.066821 11.582396 6.500315 0.000000 6.200000 6.538510 3.713779 8.117737 8.892090 3.665206 2.434755 4.290113 4.948483 1.388505 2.800247 6.956168 4.718352 5.561956 1.406684 7.532038 0.000000 6.558009 6.182970 3.713819 7.666002 8.458325 2.870315 2.434765 4.949267 4.288763 2.801491 1.388544 6.470288 5.576050 4.704400 1.407967 7.067564 2.421170 0.000000 11.006201 11.273484 8.658716 2.566706 3.663689 2.437548 7.292591 9.663742 9.349764 6.916257 6.482326 1.401357 9.913160 9.801931 4.586696 2.486748 5.658547 5.123917 0.000000 10.514358 10.285002 7.883140 3.749204 4.181742 1.428167 6.501299 8.902927 8.584774 6.140080 5.684653 2.377162 9.339894 8.877896 3.743105 2.787873 4.877545 4.296285 1.396252 0.000000 14.624777 14.832487 12.310687 1.432261 1.341071 5.942623 10.936287 13.291009 12.985753 10.487599 10.108772 2.275352 13.514248 13.361390 8.179069 2.204393 9.169393 8.737362 3.661406 4.574730 0.000000 12.829917 12.113073 10.027694 3.603163 2.559821 3.728889 8.657474 11.016768 10.710889 8.241915 7.844636 2.463632 11.577157 10.791442 5.926543 1.406219 6.952126 6.481619 2.887270 2.449329 3.585456 0.000000 11.492292 10.748200 8.650034 4.154358 3.758868 2.452208 7.284334 9.649914 9.340077 6.903610 6.480988 2.778434 10.243850 9.430394 4.583239 2.393806 5.646226 5.127019 2.471719 1.427881 4.549323 1.383382 0.000000 8.320606 8.304133 5.700395 5.788050 6.459733 1.295497 4.301943 6.594259 6.604988 3.770946 3.790742 4.543482 7.030326 7.029210 1.472005 5.082098 2.486772 2.517047 3.275828 2.390784 6.776720 4.562746 3.276247 0.000000 15.878944 16.258376 13.679648 2.534360 2.522772 7.372816 12.313776 14.649188 14.346760 11.855256 11.489111 3.683688 14.802461 14.765527 9.577334 3.651090 10.540513 10.130322 5.026015 6.028251 1.476899 4.996423 6.019547 8.186630 0.000000 3.684994 3.905598 2.135574 12.003431 12.766203 7.361399 2.697696 1.118008 3.372747 2.605506 4.078917 10.842675 2.175086 3.969351 4.974674 11.384225 3.922561 5.015166 9.514569 8.682861 13.076963 10.677879 9.328734 6.327684 14.451728 0.000000 2.790495 2.759929 2.132031 13.163165 13.998580 8.445724 3.385937 1.118016 2.583526 3.929300 4.551188 12.013856 2.189667 3.168598 6.118657 12.600859 5.309088 5.780857 10.648245 9.837206 14.280875 11.900164 10.523896 7.563676 15.654700 1.778294 0.000000 3.919865 3.685752 2.134020 11.266092 12.261270 6.753379 2.700092 3.375045 1.118329 4.083349 2.607974 10.194484 3.978794 2.174649 4.979170 10.897889 5.019121 3.925650 8.827948 8.161441 12.434710 10.344632 9.001647 6.352107 13.760932 4.233816 3.616118 0.000000 2.769188 2.792625 2.130951 12.771747 13.754578 8.170317 3.387731 2.585601 1.117924 4.554983 3.930187 11.684607 3.174902 2.190112 6.121861 12.372381 5.784266 5.310983 10.300360 9.596588 13.947645 11.769663 10.400262 7.576054 15.285847 3.616403 2.352300 1.778913 0.000000 4.642202 5.437179 2.701105 10.188275 11.011298 5.775921 2.184499 2.551233 4.177292 1.085516 3.435899 9.068570 2.939390 4.938321 3.410029 9.659925 2.139031 3.886862 7.762738 7.016053 11.268421 9.052888 7.744032 4.625399 12.615901 1.987630 3.580829 4.640704 4.718248 0.000000 5.451933 4.635904 2.701971 9.535335 10.377592 4.900320 2.184529 4.178159 2.551074 3.436997 1.085946 8.394758 4.948063 2.933235 3.409752 9.005916 3.886018 2.137645 7.061111 6.294916 10.631057 8.402353 7.065678 4.653361 11.993785 4.638185 4.715992 1.989112 3.581675 4.349944 0.000000 2.370789 5.528842 2.650868 11.362606 12.577770 7.274785 3.011093 2.202241 3.685762 2.988776 4.165595 10.412070 1.108379 5.025225 5.013575 11.260310 4.104354 5.017824 9.039669 8.569256 12.610992 10.864055 9.560811 6.303011 13.865300 2.691555 3.111323 3.997311 3.662734 2.636337 4.678351 0.000000 2.367781 5.409331 3.436527 12.895949 13.987947 8.696948 4.150910 2.191533 4.405417 3.998578 5.488583 11.902268 1.106030 5.498883 6.336108 12.659295 5.223738 6.425559 10.551847 9.983028 14.095076 12.165661 10.853736 7.630577 15.370178 2.414550 2.653111 5.060594 4.121871 3.241657 5.970184 1.797201 0.000000 5.533694 2.371413 2.655789 11.635328 12.144065 6.717704 2.998408 3.681778 2.202620 4.151067 2.972279 10.374145 5.024924 1.108583 4.990438 10.742375 4.996834 4.082322 9.096752 8.081694 12.600331 9.879597 8.526292 6.293439 14.028437 3.988091 3.658399 2.690001 3.112387 4.665879 2.626005 5.306592 5.865981 0.000000 5.417882 2.368142 3.438682 12.675201 13.329299 7.933646 4.144090 4.401817 2.191470 5.481000 3.990256 11.487810 5.501264 1.106193 6.323521 11.951637 6.413756 5.211562 10.196889 9.303210 13.698096 11.178981 9.847615 7.638753 15.083512 5.052021 4.115599 2.414700 2.653075 5.962417 3.236639 5.869098 6.423038 1.796587 0.000000 6.808249 7.360759 4.589572 8.016039 8.741310 3.984265 3.419648 4.911972 5.914985 2.142928 3.891902 6.897740 5.205596 6.531160 2.166860 7.434666 1.091660 3.413513 5.692927 4.974649 9.018297 6.889865 5.675566 2.693985 10.357520 4.372746 5.942826 6.049890 6.686368 2.447802 4.977674 4.569893 5.513971 5.957170 7.429341 0.000000 7.392049 6.802638 4.599862 7.165390 7.922682 2.556700 3.428014 5.924689 4.922892 3.897111 2.154169 5.981286 6.554160 5.203877 2.164342 6.557303 3.412689 1.095652 4.690006 3.889338 8.203914 6.003211 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7.918401 7.099055 8.659133 2.412899 3.820270 4.441900 6.852119 4.586236 2.276233 0.000000 16.694324 16.704682 14.583985 3.428398 2.630774 8.028909 13.205226 15.589271 15.178132 12.779554 12.281047 4.384144 15.839404 15.379555 10.390630 3.981754 11.444768 10.893227 5.779856 6.658667 2.121912 5.193042 6.397779 8.987620 1.100240 15.406391 16.554473 14.655735 16.185407 13.573428 12.727888 14.959755 16.616329 14.503487 15.865659 11.301549 10.259454 6.371658 3.878938 5.368812 7.339613 8.900905 0.000000 16.033673 16.461041 14.165651 2.893806 3.255499 7.760322 12.821029 15.209036 14.689626 12.484541 11.850307 4.134884 15.350096 15.006505 10.104267 4.263027 11.204482 10.500633 5.395885 6.507696 2.168270 5.623531 6.589721 8.775210 1.106377 15.142930 16.180097 14.066298 15.650978 13.312301 12.235635 14.440778 16.168883 14.207672 15.437068 11.145220 9.824396 5.740908 2.949540 6.075875 7.628373 8.796341 1.789024 0.000000 16.354344 16.206410 14.208000 2.891865 3.257591 7.759391 12.873992 15.331895 14.639505 12.640299 11.806872 4.135453 15.645437 14.775163 10.188394 4.266196 11.383715 10.460898 5.391344 6.511288 2.168263 5.622102 6.589946 8.885670 1.106329 15.248874 16.245796 14.036154 15.650398 13.528440 12.110683 14.813280 16.503422 13.906566 15.151116 11.412709 9.688563 5.730534 2.944446 6.066894 7.618110 9.021070 1.789060 1.787374 0.000000 0.4826805 0.0463481 0.0450607 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= 275 275 275 275 275 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19701 NPrTT= 98486 LenC2= 13905 LenP2D= 42370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.71D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 277 277 277 277 277 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1873.34664264293 -1873.41210461160 -0.065461968672 -1873.55897421326 -0.146869601653 -1873.05807959579 0.500894617470 -1873.64396230080 -0.585882705013 -1873.68578188977 -0.041819588974 -1873.69074208152 -0.004960191750 -1873.69134346225 -0.000601380729 -1873.69136413643 -0.000020674180 -1873.69137246944 -0.000008333006 -1873.69157377173 -0.000201302291 -1873.69158283776 -0.000009066030 -1873.69158120962 0.000001628139 -1873.69158311543 -0.000001905806 -1873.69158316868 -0.000000053254 -1873.69158317029 -0.000000001608 -1873.69158317052 -0.000000000234 -1873.69158317056 -0.000000000037 -1873.69158317 18 1.867045388861e+03 -8.732526672910e+03 2.827422755815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.37072831e-01 -1.51133373e+00 -4.19624429e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022179823 -0.014385113 -0.027237661 -0.029600632 0.013621752 0.019315737 -0.015270161 0.000509046 -0.002475419 0.005286361 0.030720200 0.012722594 0.004087841 -0.000214604 -0.000439491 0.013161466 0.002762926 -0.004035244 -0.015275303 -0.001607310 0.000433778 0.004006101 0.008692583 0.005607376 0.006137019 -0.009006095 -0.004506805 -0.004712169 -0.000754276 0.001301165 0.000852379 0.000965111 -0.002707598 0.006225469 -0.000601463 0.001196110 0.018804713 0.001090848 0.028352386 0.026465926 -0.000206360 -0.021409272 0.014388227 -0.001075435 0.005994056 0.006318689 -0.012020129 -0.004699574 0.002848219 -0.001681799 0.005701868 0.004818182 0.004067701 -0.010336925 0.009981351 -0.006439208 -0.002717362 -0.017591797 0.007887286 0.001116740 -0.018727858 -0.002000268 -0.001260175 0.016680042 0.002419150 0.002340802 -0.014234695 -0.000188824 -0.000990035 -0.016830674 -0.001023438 -0.000794422 0.015926912 0.002221171 0.001235116 -0.001901914 -0.002018531 -0.006299848 0.008502298 -0.005101061 -0.000051261 -0.004056426 0.002043465 0.005503057 0.008039246 0.005157303 0.002544645 -0.002133789 -0.002351724 0.003399688 -0.001037143 0.002225814 -0.003703195 -0.003245673 0.004376255 0.001373125 -0.000179821 0.001478027 -0.001566859 -0.002766622 -0.004494885 -0.002185107 -0.000595964 -0.001630823 0.001580031 0.002243988 -0.001087224 0.003229166 0.001588119 -0.000548219 0.001847016 -0.005412203 -0.004682894 -0.002560552 0.000750066 -0.014648908 -0.005954029 0.000932855 0.002732688 0.001392467 -0.003316967 0.002231136 0.000394623 0.005802605 -0.000363794 0.002255063 -0.004506413 -0.000120774 -0.000166069 -0.000214063 -0.004509548 0.001114785 -0.000057963 -0.002439754 -0.003854488 0.030720200 0.008935432 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1873.71078986775 -1873.71087922442 -0.000089356671 -1873.71087865354 0.000000570878 -1873.71115841071 -0.000279757163 -1873.71116147949 -0.000003068788 -1873.71115861443 0.000002865066 -1873.71116596705 -0.000007352617 -1873.71116619319 -0.000000226144 -1873.71116619644 -0.000000003254 -1873.71116619701 -0.000000000564 -1873.71116619711 -0.000000000105 -1873.71116619708 0.000000000035 -1873.71116620 12 1.866372487894e+03 -8.700082388225e+03 2.811639617703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695937 -100.695479 -14.048294 -14.040869 -13.988172 -13.981658 -9.968947 -9.968613 -9.968079 -9.962380 -9.959326 -9.959004 -9.941232 -9.935443 -9.931959 -9.920278 -9.913646 -9.910237 -9.909935 -9.908363 -9.907023 -9.906331 -9.902630 -9.900685 -9.897479 -9.174616 -9.174153 -7.000250 -6.999786 -6.986945 -6.986530 -6.986483 -6.986071 -0.930522 -0.889945 -0.845025 -0.800556 -0.784118 -0.782988 -0.769475 -0.757977 -0.707241 -0.705757 -0.691945 -0.679766 -0.672316 -0.656315 -0.634536 -0.599485 -0.588175 -0.568396 -0.559302 -0.555066 -0.540497 -0.527217 -0.509676 -0.489618 -0.480376 -0.471146 -0.453616 -0.443054 -0.433382 -0.431616 -0.414796 -0.407439 -0.407354 -0.406489 -0.402581 -0.391391 -0.388242 -0.386257 -0.376245 -0.372750 -0.368688 -0.365310 -0.362039 -0.359012 -0.348844 -0.345766 -0.337657 -0.334091 -0.331012 -0.318926 -0.312196 -0.301650 -0.290175 -0.270492 -0.265718 -0.263433 -0.261182 -0.260377 -0.247414 -0.232915 -0.213066 -0.211969 -0.201670 -0.187458 -0.168741 -0.079636 -0.048393 -0.038940 -0.037730 -0.034021 -0.009992 0.009154 0.029245 0.050641 0.064190 0.078963 0.081986 0.088298 0.089430 0.096134 0.105374 0.106159 0.109838 0.113956 0.115240 0.121847 0.127243 0.132325 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22404 0.97393 1.01240 1.08139 0.92725 1.79905 1.79609 1.79230 0.22811 0.22827 0.22845 0.87077 0.83347 0.78663 0.90856 0.86382 0.76525 0.74383 1.22404 0.97392 1.01241 1.08136 0.92726 1.79331 1.79660 1.79751 0.22854 0.22824 0.22807 0.79804 0.83999 0.85274 0.79368 0.87403 0.87043 1.15908 0.83119 0.80696 0.72424 0.94020 1.21902 0.93578 0.02628 0.43785 0.04861 1.15915 0.83110 0.82775 0.73996 0.97428 1.11751 1.02894 0.11293 0.40961 0.25941 1.15983 0.83025 0.88994 0.76583 0.98320 0.91507 1.00681 0.08597 0.25767 0.17665 1.15967 0.83038 0.87524 0.76123 0.93770 0.85437 1.14701 -0.02676 0.29297 0.25890 1.17442 0.81409 0.76754 0.32114 0.83381 0.78511 0.94391 -0.10257 0.18967 -0.18137 1.17430 0.81426 0.73406 0.62347 0.89091 0.88459 0.86950 0.18040 0.07461 0.17477 1.17430 0.81426 0.73405 0.62356 0.95225 0.88646 0.80655 0.24870 0.07572 0.10453 1.17429 0.81408 0.74318 0.53872 0.92726 0.81461 0.90006 0.08709 0.28275 0.08835 1.17431 0.81406 0.74481 0.53536 0.91711 0.80724 0.91385 0.02358 0.28450 0.13259 1.17432 0.81398 0.76022 0.28861 0.89749 0.83759 0.86529 -0.12298 0.15517 -0.00163 1.17448 0.81409 0.73554 0.77147 0.92674 0.84111 0.81206 0.23906 0.10494 0.13565 1.17448 0.81409 0.73574 0.77117 0.84474 0.84835 0.88674 0.18926 0.10889 0.18078 1.17432 0.81395 0.75288 0.42478 0.90678 0.80149 0.91287 -0.12631 0.21249 -0.33812 1.17433 0.81396 0.76036 0.41349 0.85357 0.84895 0.89966 -0.01938 0.18684 0.09225 1.17440 0.81396 0.75102 0.57881 0.92467 0.74610 0.93438 0.09721 0.24835 0.14032 1.17440 0.81393 0.75249 0.58960 0.93536 0.73183 0.93663 0.11886 0.21768 0.14662 1.17430 0.81406 0.74248 0.56730 0.89996 0.83181 0.90649 0.10414 0.25315 0.23411 1.17440 0.81407 0.76550 0.37481 0.84888 0.83032 0.89342 -0.07894 0.14394 -0.05493 1.17445 0.81415 0.77808 0.28928 0.87320 0.81971 0.83694 -0.07609 0.18093 0.12371 1.17437 0.81406 0.74996 0.56159 0.91747 0.80294 0.89670 0.02387 0.21720 0.17991 1.17435 0.81410 0.74840 0.53632 0.92341 0.82725 0.87014 0.09610 0.22715 0.13169 1.17444 0.81399 0.76814 0.53853 0.91344 0.74074 0.92137 0.04560 0.22860 0.25772 1.17415 0.81435 0.72313 0.71059 0.87780 0.93010 0.94040 0.17246 0.20568 0.23333 0.51066 0.25156 0.51011 0.21390 0.51071 0.25054 0.51004 0.21464 0.51911 0.25886 0.51890 0.25954 0.50990 0.19873 0.50932 0.22605 0.50982 0.19864 0.50932 0.22588 0.51551 0.25965 0.51111 0.21705 0.51132 0.23253 0.49135 0.20203 0.51294 0.24301 0.51554 0.24964 0.51482 0.27274 0.50488 0.22291 0.50627 0.26074 0.50629 0.26084 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.063592 -0.064006 -0.129209 -0.460624 -0.071214 -0.090712 0.454248 -0.420866 -0.420377 -0.370405 -0.347412 0.331932 -0.555141 -0.554243 0.464874 -0.024031 -0.409217 -0.417394 -0.527816 0.288532 0.185639 -0.338058 -0.348925 -0.402567 -0.782003 0.237786 0.275989 0.238750 0.275317 0.222025 0.221562 0.291372 0.264632 0.291537 0.264801 0.224841 0.271839 0.256143 0.306617 0.244054 0.234822 0.212436 0.272202 0.232989 0.232871 0.00000 -4.96473977e-01 -6.99818166e-01 -7.75759584e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2619 -1.7788 -1.9718 2.9401 -156.0859 -173.6165 -138.9004 -12.3967 -26.3421 2.9478 0.1151 -17.4156 17.3005 -12.3967 -26.3421 2.9478 509.3243 37.5160 -22.7681 194.7894 -88.9799 -137.2055 67.6455 7.5352 -3.7905 37.2774 -27241.6024 -1698.3104 -1235.3911 -678.0169 -1865.3891 -21.2918 174.4448 -273.4110 152.1428 -5323.1263 -4252.6171 -473.9430 201.0697 -143.3590 18.2424 0 -1873.7111662 4.606E-9 4.744E-5 0.0855477,-12.9480594,12.8625117,-9.2166119,-19.5846805,2.1915931 C01 [X(C19H20Cl2N4)] -0.496474 -0.6998182 -0.7757596 @ -0.000000021 0.000042500 0.000016781 0.000000483 -0.000028824 -0.000031640 0.000020168 -0.000012089 -0.000048023 -0.000032643 -0.000050654 0.000138852 -0.000011171 -0.000175398 0.000059813 0.000063689 -0.000007586 -0.000121439 -0.000114462 -0.000014062 -0.000062466 -0.000042030 0.000077800 -0.000027437 -0.000036842 -0.000015285 0.000068277 0.000033815 0.000001970 0.000005528 0.000016645 -0.000006453 0.000085334 0.000040701 0.000012531 -0.000016257 0.000003081 -0.000136538 0.000012186 0.000031337 0.000034123 0.000019273 0.000082244 0.000059654 -0.000046897 -0.000010358 0.000033364 -0.000076254 -0.000028294 0.000019766 0.000039945 0.000032127 0.000002768 0.000019692 -0.000043072 -0.000000589 -0.000017731 -0.000031308 0.000079368 0.000089180 -0.000080029 0.000167901 -0.000073820 0.000048771 0.000026068 0.000031953 -0.000007634 -0.000000117 -0.000012194 -0.000087792 -0.000148912 -0.000035036 0.000124513 0.000019800 0.000006829 0.000011415 0.000001566 -0.000017351 0.000015530 -0.000028807 -0.000008971 0.000003694 0.000033882 -0.000018186 0.000016396 0.000009635 0.000033121 0.000000918 0.000000828 0.000023640 -0.000008097 0.000005024 -0.000028507 -0.000000423 0.000014523 0.000007305 0.000028955 0.000028090 -0.000018239 0.000024471 -0.000004833 0.000001806 -0.000006629 -0.000036427 0.000029338 0.000007183 -0.000002879 -0.000007736 -0.000007381 -0.000004950 0.000003971 0.000005709 0.000003343 -0.000022959 0.000023907 -0.000032778 -0.000022078 -0.000027274 0.000011473 -0.000001571 -0.000014577 -0.000002088 0.000000131 0.000020846 0.000030809 0.000070340 -0.000019579 0.000002984 -0.000004965 -0.000026619 -0.000002252 -0.000015929 -0.000020363 -0.000008250 -0.000027608 355.1360999999997 AuxInfo=1/0/N:25,17,18,23,10,11,22,13,14,8,9,19,24,21,15,20,7,16,12,1,2,6,5,4,3/E:(2,3)(5,6)(8,9)(10,11)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2/rA:45ClClNNN2N2C3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s7;s7;s4;s1s8;s2s9;;s5s12;s10s15;s11s15;s12;s6s19;s4s5;s16;s20s22;s6s15;s21;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s17;s18;s19;s4;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000286261 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H20Cl2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.1360999999997 0 1 AuxInfo=1/0/N:25,17,18,23,10,11,22,13,14,8,9,19,24,21,15,20,7,16,12,1,2,6,5,4,3/E:(2,3)(5,6)(8,9)(10,11)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2/rA:45ClClNNN2N2C3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s7;s7;s4;s1s8;s2s9;;s5s12;s10s15;s11s15;s12;s6s19;s4s5;s16;s20s22;s6s15;s21;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s17;s18;s19;s4;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26693.inp" -scrdir="/scratch/" chk=000286261-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286261 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 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000212 0.000064 0.092175 0.025663 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.192292e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2148.3590726089 306 704 306 98 98 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.1360999999997 AuxInfo=1/0/N:25,17,18,23,10,11,22,13,14,8,9,19,24,21,15,20,7,16,12,1,2,6,5,4,3/E:(2,3)(5,6)(8,9)(10,11)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2/rA:45ClClNNN2N2C3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s7;s7;s4;s1s8;s2s9;;s5s12;s10s15;s11s15;s12;s6s19;s4s5;s16;s20s22;s6s15;s21;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s17;s18;s19;s4;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.437575 0.000000 3.331334 3.328011 0.000000 13.487927 13.591725 11.408790 0.000000 14.418501 14.306959 12.191216 2.281653 0.000000 8.961460 8.824162 6.565885 4.978052 5.647739 0.000000 4.291592 4.301897 1.405010 10.067146 10.795946 5.185626 0.000000 2.829895 3.555578 1.470835 12.503367 13.137704 7.605881 2.504709 0.000000 3.553481 2.829075 1.470954 11.903095 12.880878 7.241384 2.506892 2.516110 0.000000 4.825697 5.262314 2.475427 9.814394 10.289498 4.900502 1.432470 2.913549 3.827810 0.000000 5.250214 4.842671 2.478154 9.048381 9.963751 4.324237 1.436599 3.829574 2.917709 2.447889 0.000000 12.400414 12.405829 10.218048 1.403961 2.342983 3.691213 8.851091 11.268921 10.796321 8.526400 7.900557 0.000000 1.895178 4.977878 2.529620 12.768544 13.436162 8.024522 3.278613 1.535832 3.483555 3.388631 4.569626 11.571434 0.000000 4.975714 1.895222 2.528801 12.152318 13.082519 7.541186 3.289615 3.485874 1.535385 4.579248 3.404829 11.044340 4.757527 0.000000 6.769385 6.799049 4.293493 7.379387 7.937255 2.435606 2.888490 5.209524 5.209952 2.467546 2.463479 6.092364 5.664582 5.685991 0.000000 13.055651 12.916677 10.784780 2.246051 1.414623 4.256254 9.388179 11.728323 11.493761 8.883974 8.576252 1.438165 12.051229 11.707159 6.527475 0.000000 6.052776 6.411789 3.756919 8.571612 8.933410 3.714103 2.468508 4.317489 4.975269 1.404007 2.811052 7.253621 4.678693 5.600075 1.421144 7.533922 0.000000 6.388787 6.076704 3.758029 7.692498 8.563852 2.925218 2.472087 4.976559 4.317756 2.817186 1.400078 6.516225 5.584763 4.696734 1.424090 7.176467 2.432137 0.000000 11.058225 11.077574 8.858137 2.573564 3.678001 2.414401 7.506256 9.946626 9.404795 7.268128 6.518993 1.404227 10.271323 9.678120 4.819351 2.495091 6.056563 5.144797 0.000000 10.307810 10.171583 7.963915 3.784109 4.232978 1.420226 6.573957 8.957946 8.659971 6.175977 5.742618 2.413361 9.335017 8.923271 3.750133 2.836696 4.892772 4.343226 1.420090 0.000000 14.616818 14.640260 12.488527 1.407563 1.345020 5.948418 11.117793 13.521753 13.062997 10.746533 10.171185 2.272730 13.790040 13.285613 8.333017 2.194615 9.439711 8.787825 3.660769 4.611884 0.000000 12.437154 12.144126 10.068371 3.588162 2.564800 3.798939 8.667927 10.910256 10.893481 8.027931 8.005662 2.462652 11.276364 11.086886 5.797072 1.413718 6.651385 6.631282 2.892904 2.485287 3.583996 0.000000 11.079026 10.770437 8.664041 4.160696 3.787079 2.517351 7.264525 9.515875 9.500185 6.644814 6.623387 2.790247 9.913397 9.713785 4.399956 2.422406 5.281196 5.261590 2.478501 1.439467 4.566140 1.405548 0.000000 8.124571 8.168790 5.757560 6.096966 6.502967 1.314893 4.352570 6.635593 6.644152 3.801740 3.811260 4.762111 7.011978 7.050692 1.464206 5.094445 2.504740 2.526905 3.591077 2.388760 6.960897 4.352687 2.968194 0.000000 15.969017 16.051856 13.906742 2.547201 2.529031 7.398227 12.547632 14.962050 14.435223 12.207912 11.564858 3.707017 15.203949 14.654748 9.791177 3.657732 10.910692 10.194703 5.051988 6.088834 1.497732 5.008899 6.055351 8.435016 0.000000 3.797139 3.798179 2.124391 12.443797 12.889112 7.490020 2.713393 1.109108 3.344829 2.667278 4.108928 11.152322 2.153971 4.017716 5.065495 11.480584 4.003089 5.073056 9.882056 8.780643 13.377586 10.556167 9.179361 6.420878 14.845156 0.000000 2.948155 2.944272 2.101117 13.439933 14.107243 8.538909 3.373780 1.102235 2.555748 3.948397 4.563425 12.215446 2.168804 3.290698 6.174795 12.694747 5.347204 5.812184 10.878321 9.907780 14.477607 11.878908 10.479217 7.616754 15.914797 1.763305 0.000000 3.792952 3.796589 2.124729 11.315687 12.455786 6.867577 2.711345 3.343007 1.108773 4.101863 2.664208 10.286545 4.011997 2.153680 5.054512 11.096291 5.062150 3.992537 8.883189 8.279308 12.534170 10.619717 9.251943 6.420385 13.861196 4.203833 3.542736 0.000000 2.938719 2.949274 2.100182 12.895291 13.896991 8.253892 3.371814 2.552965 1.102483 4.556571 3.949073 11.801737 3.285230 2.169801 6.168946 12.510137 5.805482 5.342619 10.407030 9.673722 14.067746 11.908559 10.512706 7.615494 15.432521 3.541718 2.245277 1.762967 0.000000 4.586598 5.361414 2.736805 10.703785 11.054350 5.838058 2.201628 2.577128 4.203120 1.093218 3.452852 9.396967 2.877773 5.014563 3.441067 9.661834 2.149817 3.909918 8.186423 7.042521 11.578744 8.728553 7.377891 4.654161 13.046206 2.074271 3.616158 4.661060 4.729144 0.000000 5.352610 4.594573 2.736668 9.423348 10.511249 4.960745 2.203882 4.202605 2.578544 3.451546 1.093682 8.365408 5.006762 2.886630 3.438292 9.155122 3.904299 2.145545 6.971057 6.356639 10.612601 8.696001 7.347288 4.671395 11.956468 4.664098 4.732995 2.071947 3.616253 4.380122 0.000000 2.424605 5.704766 2.771999 11.925792 12.581885 7.288509 3.047557 2.210062 3.891360 2.889885 4.261878 10.741899 1.099201 5.228356 4.996976 11.215540 4.002001 5.071930 9.470672 8.552640 12.929942 10.467488 9.131300 6.258733 14.331326 2.618756 3.102531 4.200626 3.917742 2.446483 4.849884 0.000000 2.428126 5.473137 3.475444 13.625685 14.180286 8.873660 4.224602 2.193828 4.415882 4.116651 5.579680 12.402389 1.101340 5.572313 6.489489 12.801645 5.366116 6.545844 11.136798 10.141864 14.596606 11.960047 10.616988 7.786861 16.021381 2.458647 2.543997 5.041961 4.097344 3.367449 6.056985 1.813679 0.000000 5.704011 2.424917 2.771820 11.331042 12.196348 6.744402 3.063451 3.895590 2.209625 4.278376 2.912424 10.207405 5.230217 1.099225 5.030014 10.829490 5.096165 4.030371 8.868116 8.089496 12.428766 10.195971 8.841643 6.313500 13.803573 4.209012 3.924776 2.617807 3.103333 4.862431 2.457932 5.539090 6.072861 0.000000 5.468595 2.428450 3.475076 12.593777 13.657056 8.185498 4.234506 4.417182 2.193693 5.587690 4.131742 11.559876 5.570634 1.101292 6.508724 12.308941 6.558725 5.382073 10.191568 9.553374 13.773910 11.779180 10.429884 7.827480 15.097481 5.046789 4.101587 2.459342 2.545159 6.063567 3.377253 6.069224 6.391260 1.813359 0.000000 6.663199 7.226659 4.634188 8.639216 8.754778 4.029290 3.454876 4.941470 5.944945 2.161156 3.908837 7.294275 5.148462 6.582334 2.179769 7.390710 1.097811 3.431068 6.229754 4.978611 9.378908 6.394352 5.101803 2.717775 10.852919 4.462350 5.986323 6.092887 6.708685 2.454402 5.002108 4.406324 5.664669 6.087768 7.576057 0.000000 7.214098 6.707049 4.648452 6.985977 8.043493 2.594867 3.467047 5.955795 4.961989 3.912123 2.173317 5.898669 6.573618 5.189597 2.164700 6.699841 3.418417 1.095058 4.511878 3.937980 8.146939 6.329863 5.037850 2.727065 9.507332 6.109533 6.728274 4.474332 6.001919 5.004657 2.475453 6.066661 7.568141 4.456885 5.707384 4.328243 0.000000 10.664856 10.808936 8.574854 2.969242 4.550756 2.598448 7.283918 9.746214 8.984192 7.230292 6.182105 2.208297 10.050567 9.286226 4.828077 3.503683 6.145194 4.881559 1.093888 2.170351 4.269224 3.986214 3.461785 3.836015 5.515129 9.802184 10.644157 8.358958 9.963748 8.206473 6.499575 9.271919 10.976756 8.528921 9.710450 6.479511 4.115451 0.000000 13.541570 13.752610 11.565027 1.018212 3.252459 5.352917 10.266915 12.716788 11.956237 10.132127 9.173580 2.168429 12.957940 12.222182 7.711549 3.239231 8.958914 7.869043 2.969313 4.334028 2.166610 4.535532 4.949915 6.534156 2.841049 12.743319 13.630230 11.289947 12.926578 11.060830 9.450470 12.124515 13.857715 11.438946 12.587841 9.121009 7.083416 2.993123 0.000000 13.099722 12.697008 10.701981 4.423381 2.877132 4.698967 9.312501 11.453859 11.599608 8.565494 8.757011 3.458104 11.831813 11.762234 6.479764 2.178614 7.184016 7.416816 3.986880 3.482766 4.117234 1.094280 2.186006 5.067212 5.405694 11.008746 12.420212 11.403486 12.608586 9.177331 9.499266 11.033853 12.446701 10.856489 12.501111 6.798255 7.203754 5.080076 5.416451 0.000000 10.706520 10.235376 8.214602 5.253599 4.709322 2.759602 6.835870 8.957544 9.150898 6.087438 6.366137 3.885100 9.402337 9.337890 4.062681 3.416379 4.727989 5.087673 3.460417 2.190419 5.598135 2.164061 1.095677 2.747282 7.073323 8.516555 9.912426 9.026920 10.150452 6.729905 7.180122 8.660539 10.037050 8.464505 10.130317 4.429095 5.064036 4.349826 6.042352 2.513031 0.000000 8.526705 8.766147 6.306187 6.291739 6.352612 2.126014 4.925056 6.986892 7.349213 4.074608 4.649294 4.926274 7.262168 7.808984 2.186292 4.980417 2.672333 3.487972 3.976626 2.666995 6.977662 4.043814 2.737781 1.111463 8.458306 6.640555 8.007870 7.222128 8.271096 4.725742 5.598130 6.455618 7.918401 7.099055 8.659132 2.412898 3.820270 4.441901 6.852118 4.586236 2.276233 0.000000 16.694323 16.704682 14.583985 3.428398 2.630774 8.028910 13.205225 15.589271 15.178133 12.779554 12.281047 4.384143 15.839404 15.379555 10.390630 3.981754 11.444768 10.893226 5.779856 6.658667 2.121912 5.193042 6.397779 8.987619 1.100240 15.406391 16.554473 14.655735 16.185407 13.573428 12.727888 14.959754 16.616329 14.503487 15.865659 11.301548 10.259454 6.371657 3.878937 5.368812 7.339613 8.900905 0.000000 16.033673 16.461041 14.165651 2.893806 3.255499 7.760322 12.821029 15.209036 14.689626 12.484541 11.850307 4.134883 15.350096 15.006505 10.104267 4.263027 11.204482 10.500633 5.395884 6.507696 2.168270 5.623531 6.589721 8.775209 1.106377 15.142930 16.180097 14.066298 15.650978 13.312301 12.235635 14.440778 16.168883 14.207672 15.437068 11.145220 9.824396 5.740907 2.949540 6.075875 7.628373 8.796341 1.789024 0.000000 16.354343 16.206410 14.208000 2.891865 3.257591 7.759392 12.873992 15.331895 14.639505 12.640299 11.806871 4.135453 15.645437 14.775163 10.188394 4.266197 11.383716 10.460897 5.391344 6.511288 2.168263 5.622102 6.589946 8.885669 1.106329 15.248874 16.245796 14.036154 15.650398 13.528440 12.110683 14.813280 16.503422 13.906566 15.151115 11.412708 9.688563 5.730533 2.944445 6.066894 7.618110 9.021070 1.789061 1.787374 0.000000 C19H20Cl2N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.1360999999997 AuxInfo=1/0/N:25,17,18,23,10,11,22,13,14,8,9,19,24,21,15,20,7,16,12,1,2,6,5,4,3/E:(2,3)(5,6)(8,9)(10,11)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2/rA:45ClClNNN2N2C3CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s7;s7;s4;s1s8;s2s9;;s5s12;s10s15;s11s15;s12;s6s19;s4s5;s16;s20s22;s6s15;s21;s8;s8;s9;s9;s10;s11;s13;s13;s14;s14;s17;s18;s19;s4;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4826805 0.0463481 0.0450607 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= 19701 NPrTT= 98486 LenC2= 13905 LenP2D= 42370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.71D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 277 277 277 277 277 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1873.38179424860 -1873.44133970733 -0.059545458726 -1873.59808364514 -0.156743937814 -1873.09177481555 0.506308829591 -1873.66349013451 -0.571715318960 -1873.70939592645 -0.045905791939 -1873.71093432216 -0.001538395704 -1873.71125008834 -0.000315766185 -1873.71126159218 -0.000011503835 -1873.71126670615 -0.000005113973 -1873.71115110470 0.000115601450 -1873.71115804606 -0.000006941365 -1873.71115602617 0.000002019891 -1873.71115835625 -0.000002330080 -1873.71115837454 -0.000000018286 -1873.71115837497 -0.000000000431 -1873.71115837532 -0.000000000347 -1873.71115837530 0.000000000021 -1873.71115838 18 1.866372511437e+03 -8.700082081340e+03 2.811639338919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 402653184 MDV= 402460043 LenX= 402460043 LenY= 402365966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652424 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 2.00D+03 3.92D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 3.86D+02 2.39D+00. 135 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 1.05D+00 7.53D-02. 135 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 8.96D-04 2.29D-03. 101 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 2.10D-07 3.62D-05. 12 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 1.33D-11 2.13D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 2.84D-15 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 656 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 330.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 613.702 4.358 155.815 -18.711 -21.376 221.816 1023.623 16.772 249.066 -47.948 -65.244 478.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5989.500S 2018-03-27T23:57:06.000+02:00 -100.69595 -100.69545 -14.04830 -14.04089 -13.98818 -13.98166 -9.96895 -9.96861 -9.96807 -9.96239 -9.95933 -9.95900 -9.94124 -9.93545 -9.93196 -9.92028 -9.91365 -9.91024 -9.90994 -9.90837 -9.90703 -9.90633 -9.90263 -9.90069 -9.89748 -9.17463 -9.17413 -7.00026 -6.99976 -6.98696 -6.98654 -6.98645 -6.98604 -0.93052 -0.88996 -0.84503 -0.80056 -0.78412 -0.78299 -0.76948 -0.75798 -0.70724 -0.70576 -0.69195 -0.67977 -0.67232 -0.65632 -0.63454 -0.59949 -0.58818 -0.56840 -0.55930 -0.55507 -0.54050 -0.52722 -0.50968 -0.48962 -0.48038 -0.47115 -0.45362 -0.44306 -0.43338 -0.43162 -0.41480 -0.40744 -0.40735 -0.40649 -0.40258 -0.39139 -0.38824 -0.38626 -0.37625 -0.37275 -0.36869 -0.36531 -0.36204 -0.35901 -0.34885 -0.34577 -0.33766 -0.33409 -0.33101 -0.31893 -0.31220 -0.30165 -0.29018 -0.27049 -0.26572 -0.26343 -0.26118 -0.26036 -0.24742 -0.23291 -0.21307 -0.21197 -0.20167 -0.18746 -0.16874 -0.07964 -0.04839 -0.03894 -0.03773 -0.03402 -0.00999 0.00915 0.02924 0.05064 0.06418 0.07896 0.08197 0.08830 0.08943 0.09612 0.10538 0.10615 0.10983 0.11395 0.11523 0.12184 0.12724 0.13230 0.13741 0.14020 0.14175 0.14706 0.15528 0.16015 0.16453 0.16961 0.17637 0.17892 0.18116 0.18215 0.18896 0.19065 0.20043 0.20580 0.21517 0.22697 0.23286 0.23808 0.23946 0.24384 0.24852 0.25351 0.25528 0.25842 0.26977 0.27737 0.27800 0.28280 0.28863 0.29639 0.30531 0.30624 0.31088 0.31625 0.32455 0.32752 0.33092 0.33417 0.33782 0.34285 0.34890 0.35168 0.36136 0.36262 0.36707 0.37117 0.37730 0.38208 0.38615 0.39676 0.39913 0.40100 0.40820 0.41442 0.41894 0.42096 0.42402 0.42591 0.42862 0.43068 0.44481 0.44882 0.44981 0.45184 0.46642 0.47569 0.48140 0.48660 0.49652 0.50824 0.51559 0.51913 0.52842 0.53545 0.54665 0.57588 0.57877 0.58416 0.58935 0.60155 0.61354 0.61698 0.63058 0.63595 0.63791 0.64415 0.65435 0.66230 0.67005 0.67687 0.69346 0.69391 0.69969 0.72204 0.73373 0.74223 0.75383 0.75570 0.77186 0.78575 0.80936 0.82739 0.83798 0.86074 0.86959 0.88245 0.88905 0.90035 0.90879 0.91030 0.92498 0.93879 0.94695 0.95116 0.96289 0.97379 0.98358 0.99043 1.01850 1.03709 1.03930 1.04423 1.05446 1.08308 1.08888 1.09271 1.10020 1.11008 1.11582 1.11929 1.12554 1.13205 1.14810 1.15494 1.16608 1.18766 1.20208 1.22250 1.26898 1.27867 1.30629 1.31576 1.38778 1.42597 1.43393 1.44998 1.47998 1.48616 1.55270 1.55533 5.89782 5.89822 5.90528 5.91387 5.93244 5.93349 8.62692 8.68258 22.29707 22.35402 22.46101 22.46583 22.47558 22.53931 22.55875 22.57199 22.57564 22.58662 22.60417 22.61203 22.62211 22.64788 22.68466 22.70780 22.74916 22.78373 22.78956 31.48674 31.54427 31.56337 31.58412 217.49704 217.55886 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl Cl N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.063628 -0.064087 -0.129221 -0.460569 -0.071238 -0.090687 0.454205 -0.420897 -0.420184 -0.370437 -0.347336 0.331915 -0.555040 -0.554128 0.464842 -0.023991 -0.409215 -0.417429 -0.527829 0.288537 0.185625 -0.338041 -0.348959 -0.402599 -0.782013 0.237797 0.275988 0.238706 0.275239 0.222064 0.221516 0.291355 0.264608 0.291497 0.264784 0.224861 0.271856 0.256165 0.306624 0.244063 0.234810 0.212418 0.272201 0.232989 0.232862 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 25 Cl Cl N N N N C C C C C C C C C C C C C C C C C C C -0.063628 -0.064087 -0.129221 -0.153945 -0.071238 -0.090687 0.454205 0.092888 0.093761 -0.148373 -0.125820 0.331915 0.000923 0.002153 0.464842 -0.023991 -0.184354 -0.145573 -0.271664 0.288537 0.185625 -0.093978 -0.114148 -0.190181 -0.043961 0.00000 -5.06631627e-01 -1.84959193e-01 -1.02306014e+00 6.13702261e+02 4.35778587e+00 1.55814840e+02 -1.87114297e+01 -2.13762212e+01 2.21815656e+02 -6.9630 -3.3175 -1.0853 0.0017 0.0025 0.0027 14.5983 18.8631 28.8660 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5255 18.8433 28.8147 34.6626 39.4845 64.8832 74.4860 82.0876 86.2832 91.1906 119.1661 123.5561 138.4721 170.8114 186.7189 216.9269 230.0188 240.3268 270.9841 289.9503 336.2855 352.4599 375.0388 398.4865 413.2237 423.2213 425.5344 443.4471 450.3221 496.1717 502.3807 512.7653 542.7940 557.1612 592.2053 600.6596 605.7274 621.3982 633.5983 645.8073 651.4275 673.7114 699.3620 737.3977 768.9688 783.5633 802.3348 816.2940 823.5158 829.8439 854.1110 866.3440 870.1230 876.5099 920.1461 933.4480 937.6323 948.3051 949.8865 960.7973 973.3960 985.1651 995.2219 996.3239 1005.9342 1027.4577 1046.1484 1048.1346 1111.5277 1126.4391 1138.4821 1158.6535 1173.2676 1177.4579 1194.4753 1210.5890 1221.5306 1232.0821 1255.0545 1259.2869 1270.3282 1282.2518 1292.9190 1303.6802 1315.0431 1344.3004 1351.1127 1354.3193 1356.1048 1373.6507 1387.0845 1391.7994 1397.8324 1437.6445 1439.4600 1442.5081 1451.9430 1466.9591 1467.2775 1469.0067 1484.3002 1492.8162 1523.1185 1531.4196 1551.7370 1576.0773 1587.2680 1630.1462 1644.3491 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