Gaussian 09 GINC-KIMIK2067 CBGUSER 000255956 EM64L-G09RevD.01 12-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 409.1851999999997 0 1 AuxInfo=1/0/N:19,20,14,15,16,17,27,11,12,26,22,21,18,13,24,23,25,1,2,10,7,9,8,6,5,4,3/E:(1,2)(3,4)(5,6)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,25.1,26.1/rA:46ClClSO1O1NN2NNN2CCC3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s6;s6;s6;s13;s13;s1s11;s2s12;;s14s18;s15s18;s7s18;;s4s8s22;s5s9s22;s3s9s10;s3;s10s26;s11;s11;s12;s12;s14;s15;s16;s16;s17;s17;s19;s20;s21;s22;s22;s8;s9;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28173.inp" -scrdir="/scratch/" chk=000255956.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 000255956 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 32 16 16 14 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 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 3 3 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 21 22 22 22 22 26 26 27 16 17 25 26 23 24 11 12 13 8 21 23 43 24 25 44 25 27 16 28 29 17 30 31 14 15 19 32 20 33 34 35 36 37 19 20 21 38 39 40 23 24 41 42 27 45 46 1.7855 1.7857 1.7942 1.7385 1.2063 1.2113 1.4844 1.4843 1.422 1.3764 1.3067 1.4124 1.0384 1.4166 1.4049 1.0241 1.318 1.412 1.5328 1.1182 1.1156 1.5328 1.1156 1.118 1.4145 1.4153 1.3909 1.0886 1.391 1.0881 1.1076 1.1096 1.1098 1.1074 1.4071 1.4062 1.4716 1.0957 1.091 1.1017 1.5321 1.5113 1.1128 1.1172 1.3644 1.077 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 11 11 12 8 7 7 23 24 24 25 25 6 6 6 16 16 28 6 6 6 17 17 30 6 6 14 13 13 19 13 13 20 1 1 1 11 11 34 2 2 2 12 12 36 19 19 20 14 14 18 15 15 18 7 7 18 23 23 23 24 24 41 4 4 8 5 5 9 3 3 9 3 3 27 10 10 26 3 6 6 6 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 26 12 13 13 21 23 43 43 25 44 44 27 16 28 29 28 29 29 17 30 31 30 31 31 14 15 15 19 32 32 20 33 33 11 34 35 34 35 35 12 36 37 36 37 37 20 21 21 18 38 38 18 39 39 18 40 40 24 41 42 41 42 42 8 22 22 9 22 22 9 10 10 27 45 45 26 46 46 89.5268 114.6544 118.973 118.9064 118.6675 117.7222 121.7639 120.1171 123.2567 120.39 116.3141 111.2801 113.7255 108.4889 108.5322 110.1164 110.1962 105.4296 113.6524 108.6041 108.4825 110.1747 110.1479 105.4336 120.6141 120.4544 118.7592 120.3787 120.8286 118.7802 120.2973 120.7369 118.9519 108.1321 108.086 108.024 112.2676 112.1251 108.0505 108.1574 108.0559 108.0894 112.0749 112.2781 108.0325 118.7935 122.0969 119.1091 120.8458 119.6696 119.4845 120.9222 119.0846 119.9932 118.9957 125.7045 115.2998 113.8008 107.2172 109.0453 113.9861 108.3536 103.908 125.9335 121.2613 112.7686 122.7575 123.2219 114.0052 118.5596 113.0033 128.4368 110.1981 121.5027 128.2992 115.972 116.8979 127.1264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 25 25 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 21 21 8 8 7 7 43 43 25 25 44 44 24 24 44 44 27 27 25 25 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 6 6 15 15 6 6 14 14 13 13 32 32 13 13 33 33 20 20 21 21 19 19 21 21 19 19 20 20 24 24 41 41 42 42 23 23 41 41 42 42 3 3 45 45 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 25 25 26 26 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 8 8 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 9 10 27 45 16 28 29 16 28 29 17 30 31 17 30 31 14 15 14 15 23 43 18 40 4 22 4 22 5 22 5 22 3 10 3 10 3 9 26 46 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 19 32 19 32 20 33 20 33 18 38 18 38 18 39 18 39 14 38 14 38 15 39 15 39 7 40 7 40 4 8 4 8 4 8 5 9 5 9 5 9 10 46 10 46 179.3839 -0.4645 1.112 -178.8549 80.0436 -157.0625 -42.9852 -69.5083 53.3857 167.4629 -80.6113 42.3929 156.5087 68.9622 -168.0336 -53.9178 -17.6631 167.1658 -165.9201 18.9088 175.1922 2.4186 179.0425 -0.8927 0.4538 178.2626 173.3515 -8.8397 -10.7624 170.6229 171.6021 -7.0126 136.2804 -43.8978 -45.995 133.8268 -0.3059 179.8641 1.2363 -179.4184 -179.1782 61.6729 -60.1918 58.8245 -60.3244 177.8109 -57.0649 -176.2137 61.9215 -179.5283 61.4597 -60.3525 58.3327 -60.6793 177.5085 -57.5674 -176.5794 61.6084 -175.2731 3.423 -0.0213 178.6748 175.2121 -3.4182 -0.0476 -178.6778 -0.2653 179.8537 -178.9878 1.1312 0.4046 -179.6955 179.0592 -1.0409 0.6098 -179.5091 -179.6476 0.2336 -0.6799 179.4211 179.5696 -0.3294 5.2609 -174.7973 -174.9972 4.9445 -131.1685 50.907 -4.1679 177.9076 107.7444 -70.1802 -59.6982 118.9092 176.9119 -4.4807 61.7744 -119.6183 -1.5704 179.162 178.3937 -0.8739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 112249 LenC2= 14780 LenP2D= 44252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.81D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00156 0.00323 0.00351 0.00531 0.00674 0.00798 0.00962 0.01191 0.01412 0.01478 0.01541 0.01620 0.01666 0.01751 0.01859 0.01936 0.01963 0.02022 0.02030 0.02074 0.02096 0.02123 0.02195 0.02228 0.02341 0.02567 0.02630 0.02885 0.03288 0.03725 0.04176 0.04434 0.04765 0.04860 0.04939 0.05344 0.05429 0.05471 0.05651 0.05740 0.05801 0.06495 0.09177 0.09283 0.10669 0.12978 0.13027 0.14320 0.15339 0.15663 0.15902 0.15962 0.16000 0.16001 0.16002 0.16014 0.16023 0.16090 0.16124 0.16220 0.16246 0.18307 0.21378 0.21671 0.21987 0.22030 0.22109 0.22333 0.22563 0.22672 0.22987 0.23220 0.24045 0.24382 0.24746 0.24798 0.24902 0.25011 0.25074 0.25120 0.25455 0.26461 0.27201 0.27325 0.27856 0.28286 0.28912 0.29404 0.30140 0.30577 0.31067 0.31879 0.31988 0.32004 0.32202 0.32293 0.32383 0.32643 0.32881 0.33041 0.33066 0.33476 0.34154 0.34165 0.34715 0.35002 0.35026 0.35162 0.35495 0.36284 0.36735 0.40701 0.41170 0.41329 0.42219 0.43100 0.43485 0.43687 0.43870 0.44555 0.45620 0.45628 0.47064 0.49711 0.50032 0.51020 0.58449 0.60738 0.66350 0.89992 1.00623 RFO step: Lambda=-1.81784264D-08. 1 2 3 0.00813459 0.00001960 0.00000000 0.00000835 0.00000009 0.00000009 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 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 3.57185 3.57362 3.51491 3.38858 2.37860 2.38970 2.78535 2.78456 2.67105 2.62827 2.49499 2.62278 1.96868 2.65324 2.65532 1.93166 2.48892 2.64434 2.91391 2.08786 2.08603 2.91412 2.08579 2.08852 2.70951 2.70121 2.64725 2.06717 2.65545 2.06657 2.07769 2.07865 2.07846 2.07746 2.69195 2.68416 2.76303 2.06899 2.07381 2.09629 2.93924 2.89034 2.08386 2.09571 2.61710 2.05523 2.05996 1.51054 2.06261 2.11270 2.10785 2.02460 2.10458 2.13652 2.04016 2.17885 2.04979 2.05421 1.95190 1.95522 1.93003 1.90046 1.91199 1.90216 1.86135 1.95450 1.90213 1.92901 1.90326 1.91124 1.86115 2.11597 2.11747 2.04972 2.11545 2.10603 2.06169 2.10892 2.11043 2.06383 1.90361 1.84854 1.84528 1.96481 1.96421 1.92955 1.90443 1.84461 1.84775 1.96591 1.96308 1.93013 2.05375 2.13343 2.09599 2.11591 2.10113 2.06614 2.12254 2.07482 2.08582 2.11382 2.13414 2.03522 2.04385 1.84590 1.86557 1.96311 1.87131 1.86474 2.20224 2.09575 1.98405 2.14221 2.15047 1.99042 2.08290 1.99285 2.20713 1.93781 2.09861 2.24670 2.03116 2.07154 2.18022 -3.13362 -0.01673 0.02624 -3.10430 1.71996 -2.42497 -0.38525 -1.42856 0.70970 2.74941 -1.73018 0.37707 2.41695 1.41832 -2.75761 -0.71774 0.00129 -3.13243 3.13578 0.00206 3.10872 0.03577 3.13476 -0.00595 -0.00312 3.08681 3.07350 -0.11976 -0.09059 3.03795 3.02283 -0.13181 2.32942 -0.78416 -0.78394 2.38566 0.00233 3.11716 0.01975 3.13805 3.09373 1.04732 -1.14743 0.94525 -1.10116 2.98727 -1.08523 -3.13165 0.95679 -3.06355 1.17689 -1.01863 1.11304 -0.92971 -3.12522 -0.91741 -2.96015 1.12752 -3.12107 0.01511 0.01295 -3.13405 3.12107 -0.01514 -0.01295 3.13403 -0.00762 3.13766 3.13925 0.00135 0.00772 -3.13720 -3.13912 -0.00085 0.00179 3.13977 -3.13364 0.00434 -0.00185 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0.00001 0.00001 0.00007 0.00000 -0.00005 0.00001 -0.00020 -0.00024 -0.00023 -0.00042 -0.00046 -0.00045 -0.00062 -0.00063 -0.00060 -0.00040 -0.00041 -0.00038 0.00057 0.00064 0.00035 0.00042 0.00001 -0.00002 0.00028 -0.00007 -0.00002 -0.00001 0.00001 0.00002 -0.00008 -0.00005 0.00003 0.00006 -0.00085 -0.00078 -0.00096 -0.00089 0.00005 -0.00002 -0.00009 -0.00004 -0.00003 -0.00003 -0.00004 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00008 -0.00004 0.00002 -0.00003 0.00004 0.00003 0.00010 0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00002 -0.00006 -0.00005 0.00003 0.00001 -0.00001 -0.00003 -0.00004 -0.00005 -0.00001 -0.00001 -0.00016 0.00017 -0.00019 0.00014 -0.00015 -0.00016 -0.00014 -0.00016 -0.00016 -0.00017 0.00029 0.00026 0.00027 0.00023 0.00029 0.00026 0.00009 0.00004 0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 0.00004 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00005 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-0.00118 -0.00108 -0.00113 -0.00112 -0.00217 -0.00228 -0.00231 -0.00223 -0.00234 -0.00237 0.00126 0.00103 0.00133 0.00109 -0.00054 -0.00173 -0.00069 -0.00064 -0.00116 -0.00139 -0.00002 -0.00025 -0.00104 -0.00153 -0.00013 -0.00062 -0.00075 -0.00096 -0.00166 -0.00187 0.00004 0.00024 -0.00004 -0.00001 0.00001 -0.00006 0.00005 0.00008 0.00000 0.00012 0.00008 0.00000 0.00012 -0.00035 -0.00041 -0.00046 -0.00021 -0.00027 -0.00032 -0.00013 -0.00018 -0.00023 -0.00064 -0.00036 -0.00042 -0.00014 0.00074 0.00070 0.00052 0.00047 -0.00003 0.00024 -0.00030 -0.00004 -0.00017 -0.00020 -0.00013 -0.00016 0.00038 0.00012 0.00071 0.00046 -0.00028 -0.00025 -0.00061 -0.00058 -0.00100 -0.00104 -0.00065 -0.00070 -0.00308 -0.00287 -0.00282 -0.00261 -0.00325 -0.00305 0.00409 0.00459 0.00369 0.00419 0.00417 0.00467 0.00002 -0.00002 0.00003 -0.00001 3.57182 3.57359 3.51487 3.38853 2.37863 2.38972 2.78531 2.78459 2.67107 2.62823 2.49500 2.62276 1.96873 2.65322 2.65534 1.93166 2.48893 2.64431 2.91390 2.08783 2.08603 2.91416 2.08577 2.08856 2.70949 2.70123 2.64725 2.06715 2.65547 2.06658 2.07770 2.07864 2.07846 2.07744 2.69195 2.68417 2.76305 2.06899 2.07381 2.09628 2.93914 2.89035 2.08390 2.09576 2.61712 2.05523 2.05996 1.51056 2.06265 2.11268 2.10784 2.02469 2.10450 2.13670 2.04013 2.17870 2.04989 2.05429 1.95193 1.95517 1.93000 1.90053 1.91200 1.90218 1.86134 1.95459 1.90202 1.92915 1.90318 1.91123 1.86112 2.11596 2.11747 2.04973 2.11545 2.10602 2.06170 2.10891 2.11040 2.06387 1.90365 1.84859 1.84532 1.96478 1.96413 1.92953 1.90439 1.84466 1.84768 1.96595 1.96308 1.93015 2.05376 2.13333 2.09607 2.11591 2.10115 2.06612 2.12254 2.07483 2.08582 2.11372 2.13419 2.03528 2.04464 1.84585 1.86528 1.96290 1.87121 1.86449 2.20222 2.09549 1.98432 2.14205 2.15076 1.99029 2.08304 1.99283 2.20701 1.93782 2.09863 2.24667 2.03113 2.07156 2.18023 -3.13383 -0.01675 0.02624 -3.10430 1.71881 -2.42616 -0.38643 -1.42964 0.70857 2.74830 -1.73234 0.37479 2.41464 1.41609 -2.75996 -0.72011 0.00256 -3.13140 3.13711 0.00315 3.10818 0.03404 3.13407 -0.00659 -0.00427 3.08542 3.07348 -0.12001 -0.09164 3.03642 3.02270 -0.13244 2.32867 -0.78512 -0.78560 2.38380 0.00237 3.11740 0.01971 3.13804 3.09375 1.04726 -1.14738 0.94533 -1.10116 2.98739 -1.08515 -3.13164 0.95690 -3.06391 1.17648 -1.01909 1.11282 -0.92998 -3.12554 -0.91753 -2.96033 1.12729 -3.12171 0.01475 0.01253 -3.13419 3.12181 -0.01444 -0.01243 3.13450 -0.00764 3.13790 3.13895 0.00131 0.00754 -3.13741 -3.13925 -0.00102 0.00217 3.13989 -3.13292 0.00480 -0.00213 -3.14035 3.13311 -0.00511 0.00034 3.14105 -3.13460 0.00611 -2.58411 0.60588 -0.38108 2.80891 1.60115 -1.49205 -0.75923 2.39598 -2.90326 0.25196 1.33557 -1.79240 -0.03257 3.13391 3.09679 -0.01992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.033267 0.008136 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -2.314541e-07 Optimization completed on the basis of negligible forces. -- 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 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 21 22 22 22 22 26 26 27 16 17 25 26 23 24 11 12 13 8 21 23 43 24 25 44 25 27 16 28 29 17 30 31 14 15 19 32 20 33 34 35 36 37 19 20 21 38 39 40 23 24 41 42 27 45 46 1.8901 1.8911 1.86 1.7932 1.2587 1.2646 1.4739 1.4735 1.4135 1.3908 1.3203 1.3879 1.0418 1.404 1.4051 1.0222 1.3171 1.3993 1.542 1.1048 1.1039 1.5421 1.1038 1.1052 1.4338 1.4294 1.4009 1.0939 1.4052 1.0936 1.0995 1.1 1.0999 1.0993 1.4245 1.4204 1.4621 1.0949 1.0974 1.1093 1.5554 1.5295 1.1027 1.109 1.3849 1.0876 1.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 25 11 11 12 8 7 7 23 24 24 25 25 6 6 6 16 16 28 6 6 6 17 17 30 6 6 14 13 13 19 13 13 20 1 1 1 11 11 34 2 2 2 12 12 36 19 19 20 14 14 18 15 15 18 7 7 18 23 23 23 24 24 41 4 4 8 5 5 9 3 3 9 3 3 27 10 10 26 3 6 6 6 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 26 12 13 13 21 23 43 43 25 44 44 27 16 28 29 28 29 29 17 30 31 30 31 31 14 15 15 19 32 32 20 33 33 11 34 35 34 35 35 12 36 37 36 37 37 20 21 21 18 38 38 18 39 39 18 40 40 24 41 42 41 42 42 8 22 22 9 22 22 9 10 10 27 45 45 26 46 46 86.5477 118.1788 121.0489 120.7712 116.0011 120.5834 122.4138 116.8928 124.8391 117.4445 117.6978 111.8354 112.0258 110.5828 108.8881 109.5491 108.9859 106.6478 111.9846 108.984 110.5242 109.0485 109.5062 106.6361 121.2364 121.3219 117.4402 121.2063 120.6668 118.1262 120.8321 120.9187 118.2485 109.0687 105.9134 105.7266 112.5751 112.541 110.5551 109.116 105.6882 105.868 112.6386 112.4763 110.5881 117.6714 122.2363 120.0914 121.233 120.3859 118.3809 121.6127 118.8782 119.5089 121.1131 122.2774 116.6095 117.1038 105.7623 106.8892 112.4778 107.218 106.8417 126.1792 120.0777 113.6778 122.7397 123.2131 114.0428 119.3415 114.1822 126.459 111.0282 120.2416 128.7266 116.3771 118.6906 124.9175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 25 25 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 21 21 8 8 7 7 43 43 25 25 44 44 24 24 44 44 27 27 25 25 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 6 6 15 15 6 6 14 14 13 13 32 32 13 13 33 33 20 20 21 21 19 19 21 21 19 19 20 20 24 24 41 41 42 42 23 23 41 41 42 42 3 3 45 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 25 25 26 26 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 8 8 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 9 10 27 45 16 28 29 16 28 29 17 30 31 17 30 31 14 15 14 15 23 43 18 40 4 22 4 22 5 22 5 22 3 10 3 10 3 9 26 46 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 19 32 19 32 20 33 20 33 18 38 18 38 18 39 18 39 14 38 14 38 15 39 15 39 7 40 7 40 4 8 4 8 4 8 5 9 5 9 5 9 10 46 10 -179.5435 -0.9583 1.5032 -177.8634 98.5463 -138.9406 -22.0734 -81.8505 40.6626 157.5299 -99.1317 21.6048 138.4812 81.2638 -157.9997 -41.1232 0.0742 -179.4751 179.6672 0.1179 178.1163 2.0496 179.6083 -0.3407 -0.1785 176.8612 176.0987 -6.8616 -5.1906 174.0617 173.1954 -7.5523 133.4659 -44.9293 -44.9163 136.6885 0.1334 178.5999 1.1318 179.797 177.2579 60.007 -65.7432 54.159 -63.0919 171.158 -62.1792 -179.4301 54.8197 -175.5287 67.4307 -58.363 63.7722 -53.2684 -179.0621 -52.5635 -169.6041 64.6022 -178.8242 0.8658 0.742 -179.568 178.8239 -0.8675 -0.7418 179.5667 -0.4363 179.7748 179.866 0.0771 0.4421 -179.7484 -179.8584 -0.0489 0.1028 179.8958 -179.5441 0.2489 -0.106 -179.9143 179.5487 -0.2595 0.0767 180.0285 -179.5619 0.3899 -147.882 34.8791 -21.6728 161.0884 91.9254 -85.3135 -43.735 137.0167 -166.5559 14.1958 76.2836 -102.9646 -1.8672 179.5608 177.4315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.1851999999997 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3.440059 3.279362 3.414104 4.560006 0.000000 5.479045 1.891079 14.996605 10.622286 11.125459 2.500123 8.038900 9.270615 13.235455 13.944555 3.444952 1.542084 3.269100 4.554174 3.397824 3.746008 0.000000 7.158134 7.118618 9.592675 5.164444 5.783180 4.295781 2.424053 3.670326 7.684983 8.768020 5.209567 5.207564 2.882420 2.461939 2.466692 5.692197 5.679530 0.000000 5.973287 7.244266 10.390314 5.165281 6.750711 3.762834 2.905177 4.294082 8.421608 9.776970 4.318081 4.979618 2.469739 1.400867 2.819261 4.712743 5.588108 1.424517 0.000000 7.268277 5.929676 10.308120 6.518761 6.497643 3.761236 3.704875 4.794757 8.572732 9.340008 4.978712 4.315806 2.465110 2.811168 1.405204 5.595523 4.699876 1.420396 2.434355 0.000000 8.450771 8.381792 8.261357 4.154954 4.338461 5.757701 1.320294 2.299471 6.256851 7.355926 6.642732 6.629732 4.344343 3.810087 3.796390 7.058927 7.030083 1.462131 2.527665 2.497577 0.000000 12.190755 13.088748 5.194784 2.442515 2.461185 10.329836 3.777307 2.465642 2.461813 4.528187 10.956153 11.339101 8.939050 8.044482 8.549667 11.165545 11.706915 6.133383 6.646957 7.241287 4.756396 0.000000 10.662532 11.897124 6.252961 1.258699 3.083700 8.914699 2.413498 1.387916 3.749089 5.734086 9.466948 9.996891 7.546748 6.569601 7.296678 9.678386 10.427094 4.835511 5.183280 6.068235 3.581875 1.555380 0.000000 12.972988 13.139346 4.031573 3.723470 1.264576 10.672523 4.285025 2.919562 1.404033 3.108224 11.453326 11.540418 9.263982 8.550760 8.670357 11.807479 11.920751 6.393707 7.160843 7.296372 4.946559 1.529502 2.631788 0.000000 15.241512 14.936803 1.860009 5.972986 2.893787 12.692776 6.576896 5.285662 1.405134 1.317078 13.549172 13.447342 11.301696 10.701433 10.582821 14.043615 13.885952 8.478661 9.347007 9.205926 7.064470 3.807090 5.020044 2.489937 0.000000 17.214085 16.307869 1.793159 8.343243 4.994258 14.357673 8.692033 7.509036 3.878804 2.366020 15.303716 14.964846 13.011737 12.565881 12.170236 15.952562 15.457112 10.310140 11.279999 10.834459 8.978397 6.291476 7.401464 4.915044 2.504669 0.000000 16.810335 15.641954 2.629751 8.073486 4.300219 13.889259 8.215338 7.000569 3.611361 1.399326 14.895852 14.453995 12.526622 12.135835 11.613541 15.467204 14.821200 9.784530 10.840222 10.249709 8.422098 5.859595 7.013750 4.414786 2.250289 1.384910 0.000000 2.914438 6.067225 13.953232 8.700146 10.638363 2.130309 6.836408 8.221481 12.229986 13.593784 1.104849 3.365607 2.711324 2.652474 4.097960 2.176810 4.439829 5.038417 3.976922 5.052431 6.403882 10.499059 8.979514 11.041598 13.118734 14.885354 14.560446 0.000000 2.980563 4.928695 15.330056 10.313135 11.911026 2.108192 8.238570 9.620782 13.652784 14.841844 1.103877 2.578754 3.383772 3.951804 4.564336 2.168818 3.576465 6.169967 5.344518 5.811204 7.615004 11.981162 10.495034 12.432381 14.467898 16.142053 15.761604 1.771453 0.000000 4.898200 2.998656 15.285323 10.970315 11.788288 2.108958 8.518596 9.828835 13.738164 14.594069 2.578704 1.103750 3.383272 4.569042 3.947298 3.565264 2.169631 6.171051 5.815003 5.344487 7.608023 12.282773 10.907113 12.503826 14.390949 15.874576 15.412318 3.425712 2.147817 0.000000 6.052961 2.901355 13.853583 10.082251 10.377540 2.129478 7.444808 8.664596 12.401794 13.080799 3.363271 1.105195 2.707446 4.098359 2.647791 4.436392 2.176613 5.038202 5.055087 3.977798 6.385847 11.126032 9.848002 11.187026 12.954798 14.332868 13.841853 3.993294 3.419679 1.771495 0.000000 3.904019 6.782768 12.346015 6.747900 8.865691 2.737888 4.940748 6.324266 10.422822 11.883738 2.575232 4.206028 2.202811 1.093897 3.450619 2.906288 4.978277 3.437225 2.145655 3.904640 4.671964 8.558109 7.032672 9.198828 11.392558 13.316508 12.938538 2.059076 3.616298 4.741760 4.659825 0.000000 6.790908 3.856455 12.224332 8.604705 8.522259 2.739418 5.828448 6.945291 10.645287 11.236702 4.208251 2.572357 2.201259 3.452594 1.093580 4.984503 2.892992 3.440406 3.912339 2.150617 4.647860 9.388949 8.211504 9.391803 11.187036 12.636283 12.044545 4.662712 4.740160 3.614191 2.058148 4.379728 0.000000 2.433319 5.963698 14.402626 8.530631 10.588920 2.800915 6.723552 8.066861 12.292276 13.655320 2.210923 3.933588 3.095419 2.911959 4.327321 1.099467 4.109689 5.062507 4.039553 5.149036 6.342327 10.276265 8.801957 10.984526 13.283034 15.278205 14.760770 2.569895 3.104312 4.312915 4.831477 2.414645 4.919499 0.000000 2.430976 4.871900 15.818926 10.239703 11.962770 2.844436 8.230558 9.577312 13.794392 14.994221 2.210890 3.344163 3.780115 4.198189 4.868391 1.099975 3.252378 6.282125 5.467608 5.996228 7.657551 11.871738 10.423887 12.471407 14.705226 16.591864 16.041584 3.106608 2.508986 3.406315 4.427994 3.871538 5.090803 1.807768 0.000000 4.868124 2.431204 15.769323 11.014923 11.823391 2.858046 8.563275 9.826498 13.896207 14.709393 3.364570 2.212118 3.789901 4.885145 4.198854 3.269118 1.099875 6.290199 6.010635 5.471822 7.655293 12.231629 10.912562 12.558420 14.618928 16.288100 15.641152 4.447415 3.429033 2.502185 3.105782 5.107303 3.870164 3.725329 2.515439 0.000000 5.939389 2.433433 14.280265 9.970699 10.290294 2.786205 7.342245 8.512157 12.447043 13.098147 3.920853 2.209705 3.068970 4.300096 2.888583 4.092330 1.099343 5.035708 5.122850 4.018768 6.296941 10.918793 9.699243 11.112642 13.090761 14.694605 13.997694 4.815158 4.309208 3.103908 2.577757 4.890107 2.404982 4.167014 3.690789 1.807943 0.000000 6.204549 8.281219 10.071964 4.332276 6.571896 4.649233 2.580871 3.925332 8.012996 9.595216 4.955835 5.956467 3.462552 2.170891 3.914078 5.209204 6.572819 2.170409 1.094864 3.423091 2.738551 6.091796 4.562420 6.792139 9.049609 11.099127 10.715426 4.451048 5.996615 6.727792 6.089649 2.470434 5.007018 4.442909 6.056183 6.903559 6.123899 0.000000 8.298602 6.130008 9.940785 6.866592 6.124167 4.636532 4.027934 4.869775 8.314868 8.808194 5.947400 4.936222 3.450517 3.908536 2.160653 6.573438 5.176868 2.181148 3.433792 1.097415 2.711804 7.218118 6.227476 7.066279 8.809993 10.299199 9.646772 6.082537 6.713126 5.979038 4.432617 5.002052 2.452789 6.148202 6.878620 6.040589 4.408761 4.334955 0.000000 9.326895 8.461098 7.858670 4.756648 3.829838 6.319462 2.130260 2.541654 5.972757 6.726891 7.359708 6.994719 4.929922 4.657120 4.085100 7.824809 7.300937 2.195761 3.495405 2.681675 1.109309 4.804297 3.928326 4.679102 6.605967 8.376955 7.728562 7.214840 8.282594 8.012174 6.620120 5.605698 4.735966 7.151871 8.329070 8.018967 6.496885 3.832365 2.424450 0.000000 12.663022 13.983543 5.081598 2.518574 3.353237 11.036233 4.528867 3.333681 2.552508 4.886900 11.562472 12.112529 9.669516 8.679749 9.384277 11.766895 12.548725 6.936066 7.300849 8.116214 5.621146 1.102729 2.137067 2.201151 3.955051 6.390346 6.148700 11.025457 12.582261 13.017296 11.924754 9.094370 10.265774 10.876495 12.529765 13.043604 11.801938 6.630306 8.164481 5.772016 0.000000 12.388328 13.223963 5.872132 2.946554 2.866146 10.620293 4.166510 2.906938 3.046246 4.798314 11.258296 11.611594 9.233981 8.361721 8.824421 11.336490 11.841323 6.448966 6.980024 7.519586 5.086578 1.109003 2.156699 2.138563 4.300638 6.792992 6.187398 10.875988 12.312646 12.590253 11.451578 8.880196 9.643359 10.393221 11.980324 12.318707 10.994404 6.445615 7.468600 5.091977 1.776101 0.000000 10.781459 10.732652 6.081411 3.248126 1.910208 8.304293 2.138464 1.041783 3.812958 4.988384 9.149729 9.148335 6.890962 6.265393 6.271079 9.494006 9.480605 4.008542 4.898211 4.898368 2.546904 2.536417 2.078378 2.449437 4.673752 6.803022 6.185914 8.836680 10.134499 10.136217 8.837835 7.008666 7.012792 8.693633 10.104970 10.111765 8.669214 4.713079 4.736731 2.312736 3.550878 2.911633 0.000000 14.444021 15.094580 3.027084 4.524393 3.227904 12.405796 5.962038 4.653315 1.022188 3.229184 13.071782 13.351304 11.016570 10.182827 10.534353 13.438496 13.827933 8.200576 8.797438 9.194375 6.801314 2.550142 3.872355 2.083051 2.086741 4.348377 4.292048 12.546307 14.042296 14.267557 13.005534 10.713349 11.300089 12.610782 14.180482 14.444170 13.064193 8.275008 9.031241 6.655332 2.189497 3.151815 4.428231 0.000000 18.099537 17.049541 2.522434 9.343302 6.034258 15.169798 9.664997 8.520323 4.927462 3.411251 16.129180 15.734928 13.847336 13.440469 12.985728 16.835912 16.262053 11.204798 12.182751 11.676595 9.910647 7.348313 8.428148 5.981520 3.575523 1.087578 2.232794 15.702200 16.934543 16.621487 15.058854 14.196165 13.411885 16.194844 17.477193 17.122390 15.522876 12.025731 11.115848 9.291681 7.406190 7.872322 7.815505 5.328625 0.000000 17.369515 15.796212 3.691494 8.904296 4.907676 14.311868 8.842018 7.658942 4.543934 2.147326 15.386808 14.788508 12.964346 12.668947 11.965923 15.951903 15.078392 10.265768 11.401564 10.613685 8.930401 6.651238 7.788372 5.196306 3.250786 2.198754 1.090085 15.117498 16.239190 15.763876 14.145850 13.521754 12.316792 15.255926 16.467693 15.919880 14.227090 11.353796 9.922116 8.141841 7.032710 6.867905 6.768793 5.270869 2.689703 0.000000 0.2709138 0.0343323 0.0313967 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= 281 281 282 282 282 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 112249 LenC2= 14615 LenP2D= 43621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.16D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 284 284 284 284 284 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2399.38893198201 -2399.00647335101 0.382458631004 -2399.73687581000 -0.730402458995 -2399.82281960638 -0.085943796376 -2399.88673849940 -0.063918893020 -2399.89314763154 -0.006409132144 -2399.89462158024 -0.001473948698 -2399.89469190907 -0.000070328830 -2399.89470883004 -0.000016920974 -2399.89497146876 -0.000262638720 -2399.89497365492 -0.000002186163 -2399.89497255447 0.000001100459 -2399.89497595022 -0.000003395752 -2399.89497605883 -0.000000108609 -2399.89497606261 -0.000000003787 -2399.89497606307 -0.000000000459 -2399.89497606300 0.000000000070 -2399.89497606301 -0.000000000004 -2399.89497606 18 2.392298744042e+03 -1.077841397966e+04 3.424064267442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 402653184 MDV= 402427083 LenX= 402427083 LenY= 402316418 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. 1.15083637e+00 7.79381234e-02 6.93278065e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 17 16 8 8 7 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 1 -0.017188224 -0.022942186 -0.025532049 -0.023490330 0.022656921 0.020281680 -0.005895157 -0.040653700 -0.007390243 -0.025692475 -0.055189661 -0.042536294 -0.025660630 0.040547130 0.054601822 -0.009342900 0.007358684 -0.009008655 0.001317618 -0.003129763 -0.004488165 0.005486559 -0.002972109 -0.003169591 0.003887031 0.005259062 -0.000387772 0.001803266 0.008463918 0.003432402 0.007898755 -0.010686381 0.013985381 0.008018528 -0.013197957 0.011543253 -0.015380082 -0.007320918 0.008811250 0.001369849 -0.003648649 -0.004050355 -0.003913896 0.002528097 0.003872496 0.012555164 0.025195348 0.011828368 0.017201258 -0.009868350 -0.023269474 0.018248131 0.007377723 0.000799604 0.002785752 -0.007950613 -0.009978726 0.001261183 0.004152730 0.003720071 -0.015419541 -0.003410666 0.002702496 0.009392724 0.006054751 -0.019634064 0.015626879 0.055362341 0.043981960 0.031463692 -0.039167377 -0.046385542 -0.000097807 0.005606226 -0.000833459 0.009710381 -0.000625149 0.010314588 -0.010499804 0.025786205 -0.008819857 -0.006581226 0.005830333 -0.000583714 0.004537988 0.004375508 -0.003247178 0.004737420 0.003902714 -0.003530971 -0.005615360 -0.000071608 -0.006666907 -0.000498703 -0.001906651 -0.001917154 -0.001340193 0.001967837 0.001965126 -0.002462688 -0.002193481 0.003102040 0.003271219 -0.008384754 -0.002911013 0.001708264 0.003249534 0.008953931 -0.002136642 -0.003392496 0.001907086 0.001282353 0.001793099 0.001114496 0.002128060 0.003005748 0.002030865 0.005583124 0.003608014 0.000367622 -0.003300675 -0.000115143 0.007373791 -0.001371972 -0.003125868 0.006122773 0.002833452 -0.002559100 -0.003259996 -0.004394058 0.002689750 -0.000801241 0.004400852 -0.003455691 0.003980556 0.001772860 -0.000803400 0.001608762 0.055362341 0.015255821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2399.92472114310 -2399.92473957819 -0.000018435087 -2399.92473920287 0.000000375315 -2399.92473969432 -0.000000491445 -2399.92473971897 -0.000000024653 -2399.92473972751 -0.000000008537 -2399.92473972801 -0.000000000500 -2399.92473972801 -0.000000000005 -2399.92473972806 -0.000000000046 -2399.92473973 9 2.391218790581e+03 -1.068676476711e+04 3.378882311532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 402653184 MDV= 402427083 LenX= 402427083 LenY= 402316418 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V -100.698199 -100.696759 -88.144678 -18.775040 -18.739449 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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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22404 0.97402 1.01226 1.08240 0.92800 1.79858 1.79381 1.79494 0.22809 0.22841 0.22834 0.86553 0.80530 0.81929 0.89296 0.79840 0.83423 0.74383 1.22404 0.97401 1.01228 1.08214 0.92822 1.79920 1.79972 1.78842 0.22806 0.22797 0.22884 0.87317 0.87996 0.73668 0.90573 0.93176 0.69096 0.74109 1.22728 0.97841 1.00735 1.09762 0.84878 1.80061 1.79800 1.79605 0.21015 0.21020 0.21090 0.73062 0.70262 0.67205 0.65063 0.54275 0.51297 1.13254 0.85916 0.97866 0.84904 1.28514 1.02342 1.06184 0.42358 0.30828 0.30354 1.13252 0.85919 0.97304 0.86526 1.20027 1.03552 1.14417 0.37422 0.34563 0.31412 1.15911 0.83117 0.80642 0.73325 0.95219 1.11183 1.02131 0.08278 0.30259 0.17959 1.15990 0.83010 0.90034 0.78838 0.83774 0.97419 1.04806 -0.01042 0.25335 0.19359 1.15922 0.83105 0.83579 0.72553 0.91964 1.10489 1.06369 0.12359 0.35416 0.26482 1.15914 0.83115 0.82647 0.71126 0.98528 1.13256 1.00716 0.13659 0.38686 0.19457 1.15979 0.83033 0.89478 0.73007 0.93305 1.05873 0.92636 0.20837 0.15140 0.07028 1.17432 0.81423 0.73502 0.62822 0.91618 0.87439 0.84779 0.17485 0.14122 0.06421 1.17432 0.81423 0.73497 0.62835 0.91850 0.86729 0.85275 0.17681 0.06088 0.14225 1.17442 0.81411 0.76716 0.31246 0.81993 0.84548 0.89854 -0.07227 0.05605 -0.06997 1.17431 0.81406 0.74514 0.54315 0.92130 0.84274 0.87394 0.05654 0.22709 0.15131 1.17430 0.81409 0.74433 0.53780 0.91671 0.84494 0.88019 0.06521 0.21021 0.17691 1.17449 0.81407 0.73697 0.77228 0.91425 0.83870 0.82499 0.24600 0.14323 0.12315 1.17449 0.81407 0.73710 0.77190 0.92309 0.87923 0.77509 0.25200 0.12557 0.13634 1.17432 0.81400 0.75518 0.40497 0.89431 0.84418 0.88226 -0.10586 0.01716 -0.15510 1.17439 0.81395 0.75173 0.59567 0.91788 0.80522 0.88353 0.10506 0.18306 0.17708 1.17439 0.81398 0.74991 0.58220 0.91795 0.81803 0.87186 0.13770 0.21368 0.14483 1.17437 0.81406 0.76604 0.52552 0.91751 0.82932 0.85242 0.08771 0.23732 0.18587 1.17421 0.81411 0.72346 0.70721 0.88847 0.94168 0.87650 0.15975 0.23662 0.13494 1.17452 0.81424 0.79010 0.22271 0.87341 0.79444 0.81640 0.09644 0.11205 0.08329 1.17459 0.81411 0.79305 0.25531 0.82211 0.75217 0.88705 0.04262 0.10979 0.06388 1.17444 0.81425 0.76693 0.46953 0.84997 0.83954 0.84869 0.19714 0.13418 0.05739 1.17446 0.81420 0.76270 0.59504 0.88208 0.85335 0.86039 0.26357 0.06171 0.20932 1.17443 0.81427 0.77386 0.40700 0.81286 0.93618 0.84111 0.16107 0.11263 0.13048 0.51162 0.23610 0.51315 0.24704 0.51326 0.24625 0.51156 0.23828 0.51750 0.24741 0.51780 0.24793 0.51064 0.19320 0.51188 0.22567 0.51180 0.22398 0.51081 0.19395 0.51046 0.20823 0.51542 0.25862 0.51308 0.27355 0.50791 0.24420 0.49930 0.21735 0.47101 0.17252 0.48926 0.17544 0.50419 0.22087 0.50983 0.22463 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl S O O N 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 H -0.052422 -0.054982 0.261926 -0.225194 -0.243941 -0.180228 0.024787 -0.382390 -0.371048 0.036848 -0.370437 -0.370339 0.454098 -0.349591 -0.364703 -0.588140 -0.588882 0.474582 -0.407572 -0.424534 -0.390142 -0.656943 0.222408 0.285299 -0.152063 -0.476820 -0.163880 0.252274 0.239811 0.240498 0.250165 0.235090 0.234267 0.296162 0.262445 0.264219 0.295236 0.281312 0.225955 0.213373 0.247890 0.283354 0.356466 0.335299 0.274943 0.265548 0.00000 1.46604222e+00 2.38494605e-01 1.08456759e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7263 0.6062 2.7567 4.6746 -134.9272 -188.1362 -190.3943 -2.2397 1.6224 -11.2136 36.2254 -16.9837 -19.2417 -2.2397 1.6224 -11.2136 762.0625 -20.4739 75.4866 97.3736 -72.1648 72.9973 222.7992 26.2922 10.0801 59.1792 -34338.7587 -1555.8186 -3547.7981 -556.2802 432.3411 -404.1685 -687.7361 -137.1562 -781.6680 -6665.8602 -6559.8768 -848.6683 -645.3923 -38.4480 -22.1442 0 -2399.9247397 4.92E-9 4.574E-6 26.9327119,-12.6269467,-14.3057652,-1.6651577,1.2062219,-8.3370321 C01 [X(C17H19Cl2N5O2S1)] 1.4660422 0.2384946 1.0845676 @ -0.000000008 0.000002666 0.000002979 0.000001438 0.000006698 -0.000003624 -0.000006634 0.000010269 -0.000000401 -0.000001219 -0.000001333 0.000003337 0.000002550 -0.000004553 -0.000001408 0.000006999 0.000002426 -0.000011522 -0.000004382 -0.000000187 0.000003447 -0.000002075 0.000000669 0.000009646 -0.000005952 -0.000008348 -0.000015897 -0.000000325 0.000002522 -0.000007979 -0.000003858 -0.000003251 0.000004895 -0.000005423 0.000004428 0.000010829 -0.000006028 0.000008513 -0.000002539 0.000000748 0.000001218 0.000004839 0.000001009 -0.000001964 -0.000000790 -0.000001180 0.000002404 0.000002927 0.000000330 0.000005066 -0.000005624 -0.000001446 0.000000934 0.000003009 -0.000001326 -0.000001601 -0.000000758 0.000002857 0.000000187 -0.000000906 0.000003987 -0.000000600 -0.000006899 -0.000000680 -0.000005292 0.000006254 0.000001385 -0.000005677 -0.000014867 -0.000003477 -0.000001302 0.000001819 0.000007726 -0.000017484 0.000011428 0.000004155 -0.000007239 0.000000498 0.000001128 0.000003813 -0.000000549 0.000002145 0.000004496 0.000001985 0.000001025 0.000001824 0.000004116 0.000002730 0.000002768 -0.000001702 -0.000003250 0.000000158 0.000001635 -0.000005422 -0.000001707 -0.000000223 0.000002324 0.000005410 0.000004069 0.000001591 0.000000227 -0.000000083 0.000000575 0.000000780 0.000001831 -0.000001688 0.000006739 0.000002894 0.000007139 -0.000001780 0.000004312 -0.000001361 -0.000001137 0.000000490 0.000000138 0.000002350 0.000000534 -0.000000017 0.000000415 0.000000760 0.000001289 -0.000004736 0.000000722 -0.000000308 -0.000003474 -0.000003298 -0.000001021 -0.000002061 -0.000002598 0.000001113 0.000002450 -0.000003126 0.000001440 -0.000004156 -0.000000567 0.000001261 -0.000001547 -0.000003896 409.1851999999997 AuxInfo=1/0/N:19,20,14,15,16,17,27,11,12,26,22,21,18,13,24,23,25,1,2,10,7,9,8,6,5,4,3/E:(1,2)(3,4)(5,6)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,25.1,26.1/rA:46ClClSO1O1NN2NNN2CCC3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s6;s6;s6;s13;s13;s1s11;s2s12;;s14s18;s15s18;s7s18;;s4s8s22;s5s9s22;s3s9s10;s3;s10s26;s11;s11;s12;s12;s14;s15;s16;s16;s17;s17;s19;s20;s21;s22;s22;s8;s9;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000255956 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H19Cl2N5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 409.1851999999997 0 1 AuxInfo=1/0/N:19,20,14,15,16,17,27,11,12,26,22,21,18,13,24,23,25,1,2,10,7,9,8,6,5,4,3/E:(1,2)(3,4)(5,6)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,25.1,26.1/rA:46ClClSO1O1NN2NNN2CCC3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s6;s6;s6;s13;s13;s1s11;s2s12;;s14s18;s15s18;s7s18;;s4s8s22;s5s9s22;s3s9s10;s3;s10s26;s11;s11;s12;s12;s14;s15;s16;s16;s17;s17;s19;s20;s21;s22;s22;s8;s9;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29467.inp" -scrdir="/scratch/" chk=000255956-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 000255956 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 32 16 16 14 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 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 3 3 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000041 0.082788 0.025380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.334694e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2516.7389715447 332 760 332 111 111 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.1851999999997 AuxInfo=1/0/N:19,20,14,15,16,17,27,11,12,26,22,21,18,13,24,23,25,1,2,10,7,9,8,6,5,4,3/E:(1,2)(3,4)(5,6)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,25.1,26.1/rA:46ClClSO1O1NN2NNN2CCC3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s6;s6;s6;s13;s13;s1s11;s2s12;;s14s18;s15s18;s7s18;;s4s8s22;s5s9s22;s3s9s10;s3;s10s26;s11;s11;s12;s12;s14;s15;s16;s16;s17;s17;s19;s20;s21;s22;s22;s8;s9;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.079394 0.000000 16.218181 16.013729 0.000000 10.203791 12.208612 7.030482 0.000000 12.672990 12.230404 4.464395 4.314407 0.000000 4.158220 4.157892 13.656775 8.921896 10.051417 0.000000 8.709868 9.508940 7.767214 2.844368 4.005349 6.552872 0.000000 10.068327 10.658774 6.587516 2.360751 2.761232 7.900244 1.390818 0.000000 14.214408 14.422764 2.827614 4.638362 2.343274 11.932317 5.574920 4.239658 0.000000 15.724237 14.877398 2.683538 6.812962 3.078994 12.969905 7.052480 5.777078 2.430763 0.000000 2.802622 5.083946 14.470195 9.281778 10.959377 1.473942 7.222172 8.608826 12.693985 13.930521 0.000000 5.067192 2.804320 14.408388 10.126822 10.797888 1.473527 7.591587 8.877713 12.797386 13.614184 2.528839 0.000000 4.936386 4.914114 12.306252 7.624193 8.644725 1.413461 5.164919 6.499309 10.532364 11.581124 2.513850 2.510038 0.000000 4.751349 6.292767 11.699094 6.475841 8.101924 2.481046 4.305138 5.692760 9.804829 11.109907 2.917440 3.831884 1.433810 0.000000 6.308305 4.708867 11.630597 7.609385 7.896554 2.478250 4.888931 6.086668 9.940665 10.730410 3.831040 2.910757 1.429416 2.447032 0.000000 1.890140 5.492464 15.096179 9.420968 11.368489 2.500976 7.529045 8.898532 13.099029 14.411586 1.541974 3.440059 3.279361 3.414105 4.560006 0.000000 5.479045 1.891078 14.996605 10.622286 11.125458 2.500124 8.038900 9.270615 13.235455 13.944554 3.444952 1.542085 3.269100 4.554174 3.397823 3.746008 0.000000 7.158135 7.118618 9.592675 5.164444 5.783180 4.295781 2.424053 3.670326 7.684983 8.768020 5.209567 5.207564 2.882420 2.461939 2.466693 5.692197 5.679530 0.000000 5.973287 7.244266 10.390315 5.165281 6.750712 3.762834 2.905178 4.294083 8.421608 9.776970 4.318081 4.979617 2.469739 1.400866 2.819261 4.712743 5.588107 1.424517 0.000000 7.268277 5.929675 10.308121 6.518761 6.497643 3.761237 3.704875 4.794757 8.572733 9.340008 4.978712 4.315806 2.465110 2.811167 1.405205 5.595523 4.699876 1.420396 2.434355 0.000000 8.450771 8.381791 8.261357 4.154954 4.338461 5.757701 1.320294 2.299471 6.256851 7.355926 6.642732 6.629732 4.344343 3.810087 3.796390 7.058926 7.030083 1.462131 2.527665 2.497577 0.000000 12.190755 13.088747 5.194784 2.442515 2.461184 10.329836 3.777307 2.465641 2.461813 4.528187 10.956153 11.339100 8.939050 8.044481 8.549667 11.165545 11.706914 6.133382 6.646957 7.241287 4.756395 0.000000 10.662533 11.897124 6.252962 1.258698 3.083700 8.914699 2.413498 1.387916 3.749089 5.734086 9.466949 9.996891 7.546748 6.569601 7.296679 9.678386 10.427094 4.835511 5.183280 6.068235 3.581876 1.555380 0.000000 12.972989 13.139346 4.031573 3.723470 1.264576 10.672524 4.285025 2.919562 1.404033 3.108224 11.453326 11.540418 9.263982 8.550760 8.670358 11.807479 11.920751 6.393708 7.160843 7.296372 4.946560 1.529502 2.631788 0.000000 15.241512 14.936802 1.860009 5.972986 2.893786 12.692776 6.576895 5.285662 1.405133 1.317078 13.549172 13.447342 11.301696 10.701433 10.582821 14.043615 13.885951 8.478660 9.347007 9.205925 7.064470 3.807090 5.020044 2.489936 0.000000 17.214085 16.307868 1.793159 8.343242 4.994258 14.357673 8.692032 7.509035 3.878803 2.366019 15.303716 14.964845 13.011737 12.565880 12.170236 15.952562 15.457111 10.310140 11.279999 10.834459 8.978397 6.291475 7.401463 4.915044 2.504669 0.000000 16.810336 15.641954 2.629750 8.073486 4.300219 13.889259 8.215338 7.000569 3.611360 1.399326 14.895852 14.453995 12.526622 12.135835 11.613541 15.467204 14.821200 9.784530 10.840222 10.249709 8.422098 5.859595 7.013750 4.414786 2.250289 1.384909 0.000000 2.914438 6.067224 13.953232 8.700146 10.638362 2.130308 6.836408 8.221481 12.229986 13.593784 1.104849 3.365607 2.711323 2.652474 4.097959 2.176810 4.439829 5.038417 3.976921 5.052431 6.403881 10.499058 8.979514 11.041598 13.118733 14.885353 14.560446 0.000000 2.980563 4.928694 15.330056 10.313135 11.911026 2.108191 8.238570 9.620782 13.652784 14.841843 1.103877 2.578754 3.383772 3.951804 4.564336 2.168817 3.576465 6.169966 5.344518 5.811204 7.615003 11.981162 10.495034 12.432381 14.467897 16.142053 15.761604 1.771453 0.000000 4.898200 2.998656 15.285324 10.970315 11.788289 2.108958 8.518596 9.828835 13.738165 14.594070 2.578704 1.103751 3.383272 4.569042 3.947298 3.565264 2.169632 6.171052 5.815004 5.344488 7.608023 12.282773 10.907113 12.503826 14.390949 15.874576 15.412318 3.425712 2.147817 0.000000 6.052962 2.901354 13.853583 10.082250 10.377540 2.129478 7.444808 8.664596 12.401794 13.080799 3.363271 1.105195 2.707446 4.098359 2.647791 4.436392 2.176613 5.038202 5.055087 3.977797 6.385847 11.126032 9.848002 11.187026 12.954797 14.332868 13.841853 3.993294 3.419679 1.771495 0.000000 3.904019 6.782768 12.346015 6.747899 8.865691 2.737888 4.940748 6.324266 10.422822 11.883738 2.575232 4.206028 2.202811 1.093898 3.450619 2.906288 4.978277 3.437225 2.145654 3.904640 4.671963 8.558109 7.032672 9.198828 11.392558 13.316508 12.938538 2.059076 3.616297 4.741761 4.659825 0.000000 6.790908 3.856454 12.224332 8.604705 8.522258 2.739418 5.828448 6.945291 10.645287 11.236702 4.208250 2.572357 2.201259 3.452593 1.093580 4.984503 2.892992 3.440407 3.912339 2.150616 4.647860 9.388948 8.211504 9.391804 11.187036 12.636282 12.044545 4.662711 4.740160 3.614192 2.058148 4.379728 0.000000 2.433319 5.963698 14.402626 8.530631 10.588921 2.800915 6.723553 8.066862 12.292277 13.655320 2.210923 3.933588 3.095419 2.911960 4.327321 1.099466 4.109689 5.062508 4.039553 5.149036 6.342327 10.276265 8.801958 10.984527 13.283034 15.278205 14.760771 2.569895 3.104311 4.312915 4.831477 2.414646 4.919499 0.000000 2.430977 4.871900 15.818926 10.239703 11.962770 2.844436 8.230559 9.577312 13.794393 14.994221 2.210890 3.344163 3.780114 4.198189 4.868391 1.099976 3.252378 6.282125 5.467607 5.996228 7.657550 11.871738 10.423887 12.471408 14.705226 16.591864 16.041584 3.106608 2.508985 3.406316 4.427994 3.871538 5.090803 1.807767 0.000000 4.868124 2.431204 15.769323 11.014923 11.823391 2.858047 8.563276 9.826498 13.896208 14.709393 3.364569 2.212119 3.789901 4.885145 4.198854 3.269118 1.099876 6.290199 6.010635 5.471822 7.655293 12.231629 10.912562 12.558421 14.618928 16.288100 15.641152 4.447415 3.429033 2.502186 3.105783 5.107303 3.870165 3.725328 2.515438 0.000000 5.939389 2.433432 14.280266 9.970699 10.290295 2.786206 7.342246 8.512157 12.447044 13.098148 3.920852 2.209705 3.068971 4.300096 2.888583 4.092330 1.099342 5.035709 5.122850 4.018768 6.296941 10.918793 9.699244 11.112643 13.090761 14.694605 13.997694 4.815158 4.309208 3.103909 2.577758 4.890107 2.404983 4.167014 3.690788 1.807943 0.000000 6.204549 8.281218 10.071965 4.332276 6.571896 4.649232 2.580872 3.925333 8.012996 9.595216 4.955835 5.956466 3.462552 2.170891 3.914078 5.209203 6.572818 2.170408 1.094863 3.423090 2.738551 6.091796 4.562420 6.792140 9.049608 11.099126 10.715426 4.451047 5.996614 6.727792 6.089649 2.470434 5.007017 4.442909 6.056183 6.903559 6.123899 0.000000 8.298603 6.130008 9.940785 6.866591 6.124167 4.636533 4.027934 4.869775 8.314868 8.808193 5.947400 4.936223 3.450517 3.908535 2.160654 6.573438 5.176868 2.181148 3.433792 1.097415 2.711804 7.218117 6.227475 7.066279 8.809992 10.299198 9.646772 6.082537 6.713125 5.979039 4.432618 5.002051 2.452789 6.148202 6.878620 6.040589 4.408762 4.334954 0.000000 9.326895 8.461097 7.858671 4.756648 3.829838 6.319462 2.130260 2.541655 5.972758 6.726892 7.359708 6.994719 4.929922 4.657120 4.085100 7.824808 7.300936 2.195761 3.495406 2.681675 1.109309 4.804297 3.928327 4.679103 6.605967 8.376955 7.728562 7.214840 8.282593 8.012174 6.620120 5.605697 4.735966 7.151871 8.329070 8.018967 6.496885 3.832365 2.424449 0.000000 12.663023 13.983542 5.081598 2.518574 3.353237 11.036233 4.528867 3.333682 2.552508 4.886900 11.562472 12.112529 9.669516 8.679749 9.384278 11.766895 12.548725 6.936067 7.300850 8.116215 5.621147 1.102730 2.137068 2.201151 3.955050 6.390346 6.148699 11.025457 12.582261 13.017297 11.924754 9.094370 10.265774 10.876495 12.529766 13.043605 11.801939 6.630307 8.164480 5.772017 0.000000 12.388328 13.223963 5.872132 2.946554 2.866146 10.620293 4.166510 2.906938 3.046246 4.798314 11.258296 11.611594 9.233981 8.361720 8.824422 11.336490 11.841323 6.448965 6.980025 7.519586 5.086578 1.109003 2.156699 2.138563 4.300638 6.792991 6.187397 10.875988 12.312646 12.590254 11.451578 8.880196 9.643359 10.393221 11.980324 12.318707 10.994404 6.445615 7.468600 5.091977 1.776101 0.000000 10.781459 10.732652 6.081411 3.248126 1.910208 8.304293 2.138463 1.041783 3.812958 4.988384 9.149730 9.148334 6.890961 6.265393 6.271079 9.494006 9.480604 4.008542 4.898211 4.898368 2.546904 2.536417 2.078379 2.449437 4.673752 6.803021 6.185914 8.836679 10.134499 10.136217 8.837834 7.008666 7.012792 8.693634 10.104970 10.111765 8.669214 4.713079 4.736730 2.312736 3.550878 2.911633 0.000000 14.444021 15.094579 3.027084 4.524393 3.227904 12.405797 5.962038 4.653315 1.022188 3.229184 13.071783 13.351304 11.016570 10.182827 10.534354 13.438497 13.827933 8.200576 8.797439 9.194375 6.801314 2.550142 3.872355 2.083050 2.086741 4.348376 4.292047 12.546307 14.042297 14.267558 13.005534 10.713349 11.300090 12.610783 14.180483 14.444171 13.064194 8.275009 9.031241 6.655332 2.189497 3.151815 4.428231 0.000000 18.099537 17.049540 2.522434 9.343302 6.034258 15.169798 9.664996 8.520323 4.927461 3.411251 16.129180 15.734928 13.847336 13.440468 12.985729 16.835912 16.262053 11.204797 12.182751 11.676595 9.910648 7.348313 8.428148 5.981519 3.575523 1.087579 2.232794 15.702199 16.934542 16.621487 15.058853 14.196165 13.411884 16.194844 17.477193 17.122390 15.522877 12.025731 11.115847 9.291681 7.406190 7.872321 7.815505 5.328625 0.000000 17.369515 15.796212 3.691494 8.904296 4.907676 14.311869 8.842017 7.658941 4.543934 2.147325 15.386808 14.788508 12.964345 12.668946 11.965923 15.951902 15.078391 10.265768 11.401564 10.613685 8.930401 6.651237 7.788372 5.196305 3.250785 2.198753 1.090085 15.117498 16.239190 15.763876 14.145850 13.521753 12.316792 15.255927 16.467692 15.919880 14.227090 11.353796 9.922116 8.141841 7.032709 6.867904 6.768793 5.270869 2.689702 0.000000 C17H19Cl2N5O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.1851999999997 AuxInfo=1/0/N:19,20,14,15,16,17,27,11,12,26,22,21,18,13,24,23,25,1,2,10,7,9,8,6,5,4,3/E:(1,2)(3,4)(5,6)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,25.1,26.1/rA:46ClClSO1O1NN2NNN2CCC3C3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s6;s6;s6;s13;s13;s1s11;s2s12;;s14s18;s15s18;s7s18;;s4s8s22;s5s9s22;s3s9s10;s3;s10s26;s11;s11;s12;s12;s14;s15;s16;s16;s17;s17;s19;s20;s21;s22;s22;s8;s9;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2709139 0.0343323 0.0313967 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= 22578 NPrTT= 112249 LenC2= 14615 LenP2D= 43621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.16D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 284 284 284 285 285 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2399.41422536680 -2398.53981072381 0.874414642985 -2399.56600058629 -1.026189862477 -2399.79239980948 -0.226399223194 -2399.87810069207 -0.085700882586 -2399.91992665707 -0.041825965009 -2399.92406207204 -0.004135414963 -2399.92448506420 -0.000422992162 -2399.92467011039 -0.000185046193 -2399.92468608274 -0.000015972345 -2399.92480425251 -0.000118169773 -2399.92480450798 -0.000000255465 -2399.92480356988 0.000000938098 -2399.92480904767 -0.000005477796 -2399.92480921953 -0.000000171853 -2399.92480922873 -0.000000009202 -2399.92480922903 -0.000000000304 -2399.92480922910 -0.000000000065 -2399.92480922912 -0.000000000022 -2399.92480923 19 2.391218373614e+03 -1.068676394314e+04 3.378881788755e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353842 IEndB= 353842 NGot= 402653184 MDV= 402426539 LenX= 402426539 LenY= 402315874 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652388 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= 530000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 1.27D+03 2.98D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 4.10D+02 5.15D+00. 138 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 1.16D+00 1.28D-01. 138 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 9.32D-04 3.30D-03. 116 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 2.25D-07 3.81D-05. 19 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 2.05D-11 4.46D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 3.54D-15 6.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 690 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 506.896 -16.212 293.779 -5.656 -7.887 165.128 770.008 -74.618 618.397 -12.024 -41.767 317.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6244.600S 2018-02-12T21:18:45.000+01:00 -100.69819 -100.69676 -88.14468 -18.77504 -18.73945 -14.07967 -14.05449 -14.04921 -14.03429 -14.03094 -10.04479 -10.02098 -10.01076 -9.96966 -9.96846 -9.96466 -9.96290 -9.96218 -9.95753 -9.95654 -9.94077 -9.94072 -9.91629 -9.91597 -9.91284 -9.91206 -9.90905 -9.17679 -9.17535 -7.74593 -7.00251 -7.00109 -6.98899 -6.98873 -6.98755 -6.98728 -5.76743 -5.76346 -5.75770 -0.99110 -0.96154 -0.92754 -0.91457 -0.89399 -0.87794 -0.79450 -0.78587 -0.78054 -0.76865 -0.75573 -0.72668 -0.70635 -0.70282 -0.68413 -0.68124 -0.65220 -0.61424 -0.59943 -0.58853 -0.57651 -0.56647 -0.55949 -0.54031 -0.53137 -0.52764 -0.50121 -0.48951 -0.48409 -0.47264 -0.46154 -0.44629 -0.44240 -0.43791 -0.43322 -0.43201 -0.42365 -0.41179 -0.40958 -0.39670 -0.39357 -0.38833 -0.38458 -0.37946 -0.37763 -0.37503 -0.37138 -0.36293 -0.36042 -0.35842 -0.35036 -0.34850 -0.34138 -0.33845 -0.33410 -0.31080 -0.30560 -0.29107 -0.27832 -0.27299 -0.26535 -0.26379 -0.26344 -0.26136 -0.25870 -0.24384 -0.23511 -0.22998 -0.22429 -0.21978 -0.20636 -0.17632 -0.09394 -0.07967 -0.05647 -0.04640 -0.04535 -0.03828 -0.03022 -0.01887 -0.00901 0.00982 0.01662 0.03486 0.05346 0.06251 0.07953 0.08068 0.08514 0.09524 0.10399 0.10542 0.10591 0.10705 0.10796 0.11252 0.11673 0.12166 0.12787 0.12986 0.14030 0.14702 0.15134 0.15416 0.15826 0.16294 0.16794 0.17328 0.17573 0.18632 0.19177 0.20043 0.21465 0.21690 0.22153 0.22698 0.22835 0.23540 0.24073 0.24651 0.25567 0.25735 0.25930 0.26984 0.27259 0.27533 0.28246 0.28517 0.28711 0.29103 0.29339 0.30912 0.31432 0.31968 0.32148 0.32742 0.32767 0.33450 0.33577 0.33952 0.34485 0.34790 0.35006 0.35720 0.35955 0.36355 0.36659 0.36835 0.37259 0.38145 0.38868 0.39171 0.39515 0.39562 0.40552 0.41413 0.41851 0.42349 0.42749 0.43598 0.43970 0.44205 0.44899 0.46075 0.46781 0.48669 0.49521 0.50332 0.50973 0.51809 0.52140 0.52334 0.53323 0.53994 0.54910 0.56379 0.58255 0.58847 0.59348 0.59886 0.60461 0.61101 0.61364 0.61971 0.63040 0.63161 0.64715 0.65103 0.66795 0.67213 0.68144 0.68691 0.68926 0.69826 0.70710 0.71847 0.72499 0.74159 0.74828 0.75328 0.76369 0.77913 0.79617 0.80391 0.81115 0.81821 0.82832 0.83624 0.84892 0.86546 0.87906 0.88381 0.89024 0.89407 0.92336 0.92831 0.93162 0.95112 0.95505 0.97005 0.97683 0.97908 1.00781 1.00990 1.02182 1.03834 1.04159 1.05412 1.06587 1.07951 1.10694 1.10795 1.11119 1.11453 1.12056 1.15149 1.17882 1.21397 1.22099 1.22839 1.25008 1.25087 1.29323 1.31121 1.33349 1.34910 1.40190 1.41448 1.44641 1.48294 1.53213 1.54862 1.64815 1.68530 5.06304 5.07982 5.16455 5.89512 5.89573 5.89684 5.90053 5.91314 5.91774 7.34019 8.64348 8.67471 22.28868 22.33470 22.37843 22.41362 22.46447 22.46851 22.48582 22.53316 22.56066 22.56915 22.59741 22.59762 22.60711 22.61452 22.66644 22.74526 22.78519 31.43423 31.44227 31.47945 31.53325 31.54221 41.51494 41.54798 191.58757 217.51586 217.55198 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl S O O N 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 H -0.052429 -0.054972 0.261949 -0.225237 -0.244040 -0.179982 0.024762 -0.382406 -0.371271 0.036768 -0.370486 -0.370495 0.453856 -0.349464 -0.364767 -0.588314 -0.588943 0.474486 -0.407602 -0.424440 -0.390095 -0.656755 0.222418 0.285489 -0.151888 -0.476848 -0.163905 0.252275 0.239837 0.240575 0.250174 0.235110 0.234298 0.296219 0.262516 0.264283 0.295258 0.281334 0.225955 0.213326 0.247858 0.283312 0.356467 0.335316 0.274956 0.265542 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 26 27 Cl Cl S O O N N N N N C C C C C C C C C C C C C C C C C -0.052429 -0.054972 0.261949 -0.225237 -0.244040 -0.179982 0.024762 -0.025940 -0.035955 0.036768 0.121626 0.120255 0.453856 -0.114354 -0.130469 -0.029579 -0.029402 0.474486 -0.126268 -0.198485 -0.176769 -0.125584 0.222418 0.285489 -0.151888 -0.201892 0.101636 0.00000 1.49071463e+00 1.02977339e+00 3.16918572e-01 5.06895777e+02 -1.62122215e+01 2.93778700e+02 -5.65563724e+00 -7.88681487e+00 1.65127511e+02 -4.8465 -1.3830 -0.0017 -0.0008 0.0017 2.9794 9.2902 11.3928 18.5215 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7674 11.3763 18.5157 21.4530 27.1919 36.4979 39.5670 51.4271 55.3155 67.8323 71.3390 98.5923 113.5748 114.2321 123.6044 140.4097 186.1304 201.5873 204.8577 216.5907 232.8789 254.4611 255.7177 273.5283 295.0829 314.2301 346.5108 351.2844 374.6335 408.5019 421.8561 426.7860 463.0131 489.3280 520.4772 525.1094 538.7825 544.9371 563.3015 583.5790 588.5716 594.4595 617.0213 634.5631 674.5745 683.5418 687.1619 728.6720 734.4432 737.7902 741.2342 777.1698 789.8819 805.2133 811.2320 816.0635 832.3151 838.1402 847.1325 871.2337 908.5475 931.8707 940.6529 947.4690 960.5135 964.2922 985.9756 997.7742 999.5310 1030.2974 1032.2222 1042.9374 1045.5842 1057.9259 1086.0085 1120.0509 1129.2584 1139.4456 1179.6434 1189.5750 1201.5129 1209.1856 1219.9175 1234.3436 1253.9108 1256.6553 1260.5001 1279.8034 1282.9448 1294.6128 1310.6506 1322.8330 1345.8392 1347.6048 1349.4952 1377.9361 1389.8555 1427.2157 1438.8396 1453.2272 1455.5920 1455.9430 1462.8096 1479.8806 1494.0193 1513.3036 1534.9340 1546.4717 1552.6701 1587.3052 1623.9857 1626.5339 1653.3863 2974.4760 2993.4220 3009.3037 3012.6538 3061.3587 3064.4753 3068.9001 3075.8078 3080.4874 3119.8132 3145.6603 3147.0963 3149.5550 3160.5994 3167.4984 3206.7999 3225.0657 3251.7449 3542.0637 9.9762 11.7975 9.3086 8.1345 8.9949 14.2202 10.6986 3.7852 6.5693 5.8992 6.7891 4.3468 3.6852 5.6145 3.1879 3.8078 5.5305 4.6299 5.3131 5.3479 6.1721 3.6218 5.2526 4.4781 5.4803 6.5920 4.5931 5.8004 5.2750 4.0879 4.2985 3.8948 3.9914 3.9620 3.0828 4.1006 2.5338 2.8677 4.0657 2.6363 4.1118 5.4898 4.5084 7.1876 6.7963 5.8174 6.6417 1.2728 4.1234 3.7189 4.8549 1.1229 1.2523 3.7009 1.3590 1.2765 1.5457 5.2781 4.9466 1.3387 4.5274 1.4090 3.0502 2.9172 1.5035 5.2052 1.3597 2.7649 1.4926 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