Gaussian 09 GINC-KIMIK2033 CBGUSER 000229986 EM64L-G09RevD.01 4-Jan-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 277.10549999999984 0 1 AuxInfo=1/0/N:17,16,6,7,8,9,14,11,12,15,13,10,2,1,5,4,3/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,12.3,17.1/rA:30ClClS1ONCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s3s5;s10;s11;s1s12;s12;s2s14;s13;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32356.inp" -scrdir="/scratch/" chk=000229986.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229986 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 35 35 32 16 14 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 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 14 14 15 16 16 17 13 15 10 8 9 6 7 10 8 18 19 9 20 21 22 23 24 25 11 12 26 27 13 14 16 15 28 17 17 29 30 1.7292 1.7225 1.6696 1.4377 1.4433 1.4896 1.4914 1.3502 1.5391 1.1162 1.1155 1.5348 1.1193 1.1149 1.1045 1.1061 1.1059 1.1044 1.5075 1.5035 1.1151 1.12 1.4031 1.4052 1.3988 1.3951 1.0957 1.3992 1.3954 1.0913 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 7 5 5 5 8 8 18 5 5 5 9 9 20 4 4 4 6 6 22 4 4 4 7 7 24 3 3 5 10 10 10 12 12 26 11 11 13 1 1 12 12 12 15 2 2 14 13 13 17 15 15 16 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 7 10 10 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 5 11 11 12 26 27 26 27 27 13 14 14 12 16 16 15 28 28 14 17 17 17 29 29 16 30 30 112.7012 112.7142 124.4225 122.8274 109.8153 108.5474 111.1229 110.4478 110.1217 106.7336 109.6144 111.6319 108.1372 110.2077 110.6862 106.5105 110.7642 109.2922 102.4489 111.9926 111.8165 110.1063 110.4606 102.303 109.3622 111.9971 112.2207 110.0395 121.3552 117.853 120.7913 110.3325 113.1509 108.3664 111.1439 109.7029 103.8904 122.3804 119.5352 118.0844 120.3165 117.3942 122.2892 119.4075 120.0717 120.5002 118.972 118.7643 122.2636 119.3392 120.3314 120.3292 118.614 120.6815 120.704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 3 5 5 5 10 10 26 26 27 27 11 11 14 14 11 11 13 13 1 1 12 12 12 12 28 28 2 2 14 14 13 13 29 29 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 6 22 23 7 24 25 8 18 19 8 18 19 9 20 21 9 20 21 3 11 3 11 4 22 23 4 22 23 4 22 23 4 24 25 4 24 25 4 24 25 12 26 27 12 26 27 13 14 13 14 13 14 1 16 1 16 15 28 15 28 17 29 17 29 2 17 2 17 16 30 16 30 15 30 15 30 58.85 -65.0018 178.2379 -59.4505 -178.8271 64.5327 53.4896 -67.3461 175.5768 -124.3774 114.7868 -2.2903 -54.121 -176.52 66.6329 123.7852 1.3862 -115.4609 176.144 -4.1427 -1.5145 178.1988 -54.4518 67.8375 -168.0364 65.2305 -172.4802 -48.3542 -177.133 -54.8437 69.2824 55.5179 168.8465 -66.8035 178.761 -67.9104 56.4396 -63.6785 49.6501 174.0001 67.2496 -167.5235 -52.8742 -112.4735 12.7534 127.4027 95.2955 -84.8102 -31.0644 148.83 -145.3885 34.5059 -0.652 179.4498 179.4522 -0.4461 -179.3863 2.2542 0.5125 -177.847 -179.816 0.0269 0.0851 179.928 179.6542 -0.2389 -1.9934 178.1135 179.9789 0.2388 -0.1277 -179.8679 0.2038 179.9439 -179.6391 0.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 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 30 30 30 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= 9870 NPrTT= 47979 LenC2= 8549 LenP2D= 26857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.01D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00359 0.00591 0.00724 0.01021 0.01612 0.01680 0.02043 0.02094 0.02112 0.02121 0.02129 0.02137 0.02160 0.02455 0.02776 0.03145 0.03444 0.04267 0.04992 0.05025 0.05449 0.05697 0.06154 0.06231 0.06486 0.06705 0.08854 0.08946 0.09040 0.09193 0.10197 0.10842 0.11570 0.11735 0.13309 0.13762 0.15530 0.15963 0.15985 0.16059 0.16598 0.17393 0.22327 0.23109 0.23195 0.23994 0.24696 0.24959 0.25263 0.27382 0.27538 0.28112 0.28865 0.31287 0.31672 0.31717 0.31928 0.31953 0.32025 0.32130 0.32497 0.32916 0.33005 0.33037 0.33167 0.33194 0.33589 0.33870 0.34636 0.34684 0.34767 0.36913 0.37139 0.38268 0.38955 0.41842 0.43188 0.45397 0.45509 0.46233 0.48268 0.58329 0.60579 RFO step: Lambda=-1.20498491D-07. 1 2 3 0.00294463 0.00000552 0.00000000 0.00000380 0.00000077 0.00000077 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 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 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 3.47046 3.44242 3.26052 2.77401 2.78780 2.80897 2.80817 2.59494 2.92087 2.09355 2.07700 2.90927 2.08550 2.09294 2.10103 2.08291 2.08186 2.09883 2.89672 2.89079 2.08741 2.08364 2.67453 2.68629 2.66315 2.65340 2.07039 2.66269 2.66662 2.06624 2.06596 1.91810 1.95301 2.19652 2.13366 1.91573 1.89047 1.94502 1.90705 1.91730 1.88756 1.91854 1.88664 1.88987 1.94456 1.91645 1.90673 1.94300 1.92181 1.84568 1.91471 1.92699 1.91054 1.94185 1.84152 1.91803 1.93159 1.91805 1.91143 2.15868 2.07123 2.05293 1.97753 1.94845 1.84944 1.92119 1.89983 1.86179 2.15788 2.08245 2.04224 2.09719 2.04196 2.14404 2.09850 2.07208 2.11260 2.07739 2.07350 2.13229 2.08433 2.09962 2.09923 2.06496 2.11274 2.10548 1.01986 -1.10767 3.11315 -1.02049 -3.11614 1.10791 0.96666 -1.11422 3.09465 -2.17539 2.02691 -0.04741 -0.96953 -3.09542 1.12404 2.17251 0.04661 -2.01711 3.12827 -0.04223 -0.01383 3.09886 -0.99101 1.14064 -3.03548 1.07967 -3.07187 -0.96480 -3.13545 -1.00381 1.10326 0.99100 3.03249 -1.13738 3.08201 -1.15969 0.95362 -1.08635 0.95514 3.06846 1.82265 -2.27960 -0.25929 -1.29152 0.88941 2.90972 2.37426 -0.80605 0.17871 -3.00160 -1.85614 1.24674 -0.03960 3.10208 3.13988 -0.00162 -3.10687 0.02999 -0.00146 3.13540 -3.13869 0.00214 0.00282 -3.13954 -3.14093 0.00341 0.00551 -3.13333 -3.14104 -0.00049 -0.00220 3.13836 -0.00087 -3.14143 3.14149 0.00093 -0.00006 -0.00006 0.00003 0.00000 -0.00001 0.00005 -0.00001 -0.00007 0.00000 0.00001 -0.00004 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00004 0.00002 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00007 0.00000 -0.00011 -0.00010 0.00014 -0.00008 -0.00008 0.00025 0.00000 -0.00002 0.00005 -0.00009 -0.00006 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00002 0.00008 0.00013 -0.00007 0.00005 0.00008 0.00007 0.00004 0.00004 0.00003 0.00001 0.00002 0.00038 -0.00010 -0.00028 0.00015 0.00004 -0.00021 0.00003 -0.00012 0.00011 0.00008 -0.00009 0.00007 0.00013 0.00002 -0.00022 0.00009 0.00011 0.00005 -0.00009 -0.00008 -0.00007 0.00005 -0.00007 -0.00008 0.00001 0.00012 -0.00004 -0.00001 0.00003 -0.00002 0.00020 0.00026 -0.00006 -0.00002 -0.00014 -0.00027 0.00001 0.00005 -0.00005 0.00018 -0.00002 -0.00016 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0.00638 0.00620 0.00684 0.00363 0.00422 -0.00191 -0.00132 0.00081 0.00105 0.00072 0.00130 0.00154 0.00120 0.00104 0.00128 0.00095 -0.00037 -0.00042 -0.00033 -0.00030 -0.00035 -0.00027 -0.00100 -0.00105 -0.00096 -0.00087 -0.00072 -0.00074 -0.00142 -0.00128 -0.00130 -0.00014 0.00035 -0.00034 0.00015 -0.00015 0.00033 0.00013 0.00035 -0.00035 -0.00013 -0.00029 -0.00041 0.00017 0.00004 0.00013 0.00014 -0.00009 -0.00007 0.00009 0.00001 0.00021 0.00014 -0.00030 0.00003 -0.00023 0.00010 0.00026 -0.00007 0.00025 -0.00008 3.47014 3.44227 3.26032 2.77376 2.78791 2.80903 2.80817 2.59516 2.92088 2.09359 2.07692 2.90905 2.08555 2.09306 2.10106 2.08291 2.08185 2.09884 2.89651 2.89077 2.08737 2.08372 2.67461 2.68616 2.66312 2.65343 2.07034 2.66265 2.66660 2.06626 2.06596 1.91787 1.95352 2.19641 2.13324 1.91609 1.89068 1.94493 1.90707 1.91675 1.88761 1.91895 1.88646 1.89016 1.94459 1.91648 1.90614 1.94328 1.92190 1.84568 1.91463 1.92687 1.91038 1.94189 1.84146 1.91785 1.93158 1.91828 1.91138 2.15864 2.07126 2.05294 1.97742 1.94862 1.84954 1.92126 1.89973 1.86165 2.15785 2.08254 2.04220 2.09722 2.04202 2.14394 2.09863 2.07211 2.11244 2.07730 2.07366 2.13222 2.08446 2.09956 2.09917 2.06491 2.11286 2.10541 1.02012 -1.10756 3.11342 -1.02092 -3.11656 1.10767 0.96479 -1.11645 3.09228 -2.18231 2.01963 -0.05482 -0.96798 -3.09406 1.12605 2.17889 0.05281 -2.01027 3.13190 -0.03801 -0.01573 3.09754 -0.99020 1.14169 -3.03476 1.08096 -3.07033 -0.96360 -3.13441 -1.00252 1.10421 0.99063 3.03207 -1.13772 3.08170 -1.16004 0.95336 -1.08735 0.95409 3.06749 1.82179 -2.28032 -0.26003 -1.29294 0.88813 2.90842 2.37413 -0.80570 0.17837 -3.00146 -1.85629 1.24707 -0.03948 3.10242 3.13953 -0.00175 -3.10716 0.02957 -0.00129 3.13544 -3.13856 0.00227 0.00273 -3.13962 -3.14085 0.00342 0.00572 -3.13319 -3.14134 -0.00046 -0.00242 3.13846 -0.00061 -3.14150 -3.14145 0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000017 0.009383 0.002945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.176209e-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 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 14 14 15 16 16 17 13 15 10 8 9 6 7 10 8 18 19 9 20 21 22 23 24 25 11 12 26 27 13 14 16 15 28 17 17 29 30 1.8365 1.8217 1.7254 1.4679 1.4752 1.4864 1.486 1.3732 1.5457 1.1079 1.0991 1.5395 1.1036 1.1075 1.1118 1.1022 1.1017 1.1107 1.5329 1.5297 1.1046 1.1026 1.4153 1.4215 1.4093 1.4041 1.0956 1.409 1.4111 1.0934 1.0933 -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 = -0.0001|-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 = -0.0001|-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 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 8 6 6 7 5 5 5 8 8 18 5 5 5 9 9 20 4 4 4 6 6 22 4 4 4 7 7 24 3 3 5 10 10 10 12 12 26 11 11 13 1 1 12 12 12 15 2 2 14 13 13 17 15 15 16 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 7 10 10 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 5 11 11 12 26 27 26 27 27 13 14 14 12 16 16 15 28 28 14 17 17 17 29 29 16 30 30 109.8992 111.8991 125.8512 122.2497 109.7631 108.3159 111.4412 109.2661 109.8532 108.1491 109.924 108.0968 108.2818 111.4149 109.8044 109.2478 111.3257 110.1118 105.7498 109.7046 110.4086 109.4659 111.2596 105.5112 109.895 110.6719 109.8963 109.5169 123.683 118.6729 117.624 113.3044 111.6378 105.9653 110.0764 108.852 106.6728 123.6372 119.3159 117.0119 120.1601 116.9954 122.8444 120.2349 118.7214 121.0431 119.0256 118.8028 122.1713 119.4235 120.2993 120.2772 118.3135 121.0511 120.6353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 8 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 3 5 5 5 10 10 26 26 27 27 11 11 14 14 11 11 13 13 1 1 12 12 12 12 28 28 2 2 14 14 13 13 29 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 6 22 23 7 24 25 8 18 19 8 18 19 9 20 21 9 20 21 3 11 3 11 4 22 23 4 22 23 4 22 23 4 24 25 4 24 25 4 24 25 12 26 27 12 26 27 13 14 13 14 13 14 1 16 1 16 15 28 15 28 17 29 17 29 2 17 2 17 16 30 16 30 15 30 15 58.4335 -63.465 178.3706 -58.4695 -178.5419 63.4785 55.3856 -63.8402 177.3102 -124.6409 116.1333 -2.7163 -55.5498 -177.3546 64.4029 124.4755 2.6708 -115.5717 179.2368 -2.4195 -0.7922 177.5514 -56.7806 65.3538 -173.9202 61.8604 -176.0053 -55.2792 -179.6483 -57.5139 63.2122 56.7802 173.7487 -65.1672 176.5859 -66.4456 54.6385 -62.2431 54.7254 175.8095 104.4304 -130.6114 -14.8562 -73.9987 50.9594 166.7147 136.0352 -46.1832 10.2391 -171.9793 -106.3489 71.4327 -2.2692 177.736 179.902 -0.0929 -178.0105 1.7182 -0.0835 179.6452 -179.8336 0.1224 0.1614 -179.8826 -179.9621 0.1956 0.3156 -179.5267 -179.9685 -0.0279 -0.1259 179.8146 -0.0499 -179.9908 -180.006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.10549999999984 AuxInfo=1/0/N:17,16,6,7,8,9,14,11,12,15,13,10,2,1,5,4,3/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,12.3,17.1/rA:30ClClS1ONCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s3s5;s10;s11;s1s12;s12;s2s14;s13;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.202000 0.000000 5.118089 5.320196 0.000000 5.674719 9.819988 5.124341 0.000000 3.775477 6.973688 2.637525 2.846455 0.000000 3.305470 7.826624 4.050688 2.450500 1.489572 0.000000 4.993184 7.855172 3.032567 2.446877 1.491374 2.481657 0.000000 4.725557 9.186565 4.930892 1.437722 2.478325 1.539126 2.883129 0.000000 5.986939 9.199833 4.152578 1.443284 2.473141 2.883587 1.534766 2.398277 0.000000 3.743027 5.772043 1.669573 4.111635 1.350212 2.513119 2.496103 3.585630 3.563881 0.000000 3.089300 5.199889 2.722502 5.051102 2.485910 2.966126 3.883218 4.140146 4.807723 1.507542 0.000000 2.721864 3.997711 3.233128 6.182810 3.462340 3.955183 4.732755 5.342558 5.913550 2.471515 1.503514 0.000000 1.729226 4.473381 4.335505 6.484813 3.984618 4.124695 5.215248 5.620989 6.431917 3.381302 2.547339 1.403140 0.000000 4.011884 2.690993 3.322182 7.274503 4.457305 5.208920 5.551711 6.537981 6.794948 3.252508 2.513552 1.405159 2.408247 0.000000 4.479562 1.722534 4.460336 8.410787 5.592125 6.282857 6.607963 7.701652 7.951274 4.488210 3.792655 2.417824 2.750848 1.395093 0.000000 2.678233 3.983514 5.275038 7.753165 5.242796 5.438601 6.344003 6.957251 7.657621 4.603264 3.840434 2.454093 1.398846 2.812499 2.403051 0.000000 3.981918 2.691529 5.333477 8.645062 5.945941 6.405012 6.976229 7.907451 8.354858 5.065936 4.335662 2.832250 2.411752 2.447027 1.399168 1.395354 0.000000 3.030506 8.074326 4.640098 2.769581 2.126607 1.116195 2.783834 2.194346 3.335605 3.185852 3.635649 4.285326 4.114362 5.575932 6.470190 5.284599 6.373538 0.000000 2.736928 7.464842 4.319705 3.410915 2.158872 1.115490 3.452237 2.189633 3.883667 2.656183 2.489437 3.476643 3.606154 4.806775 5.876386 4.965485 5.968336 1.790865 0.000000 5.637352 7.516755 2.489203 3.414250 2.169745 3.459902 1.119306 3.896000 2.189782 2.637771 4.142741 4.882400 5.538058 5.434773 6.465386 6.566942 6.988895 3.807287 4.309999 0.000000 4.889150 8.107923 3.735333 2.754212 2.121869 2.771497 1.114880 3.317082 2.192565 3.170215 4.451756 5.047954 5.258618 5.916282 6.805926 6.259160 6.979262 2.607559 3.793894 1.790274 0.000000 5.247216 9.222143 4.885569 2.082369 2.823148 2.205011 3.336085 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-0.06752 -0.00140 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74381 1.22405 0.97440 1.00951 1.08556 0.92894 1.79351 1.79396 1.80172 0.22730 0.22755 0.22754 0.81349 0.81706 0.90874 0.73925 0.75288 0.95013 0.74381 1.22405 0.97433 1.00992 1.08738 0.92523 1.79258 1.79481 1.80166 0.22769 0.22745 0.22756 0.79930 0.82819 0.90808 0.72320 0.76761 0.94416 0.74100 1.22741 0.97697 1.00922 1.05605 0.88505 1.80499 1.79286 1.80003 0.21060 0.21292 0.21163 0.77346 0.61362 0.70696 0.84602 0.46181 0.68802 1.13234 0.85941 0.94615 0.88102 1.19772 1.14163 1.09580 0.40592 0.31077 0.25529 1.15923 0.83104 0.82893 0.66482 1.01446 1.03178 1.02267 0.14376 0.15088 0.18191 1.17431 0.81418 0.73463 0.62558 0.89928 0.83468 0.90449 0.07303 0.12895 0.16024 1.17429 0.81421 0.73288 0.62285 0.84199 0.97093 0.82901 0.04911 0.21499 0.10982 1.17438 0.81416 0.74650 0.59861 0.83889 0.95958 0.80532 0.07739 0.20466 0.09448 1.17438 0.81418 0.74849 0.59369 0.89613 0.80660 0.89868 0.10844 0.10756 0.16107 1.17449 0.81403 0.77300 0.49766 0.82484 0.86205 0.86310 0.15132 0.09223 0.14828 1.17419 0.81410 0.71630 0.73548 0.88045 0.93978 0.88353 0.12298 0.26534 0.13342 1.17436 0.81391 0.75766 0.31446 0.89236 0.90302 0.80403 -0.10841 -0.36075 0.13234 1.17434 0.81382 0.74381 0.70473 0.85982 0.87802 0.86666 0.08154 0.04005 0.25015 1.17436 0.81396 0.75396 0.52667 0.88499 0.95614 0.78708 -0.02890 0.23323 0.19168 1.17436 0.81395 0.75268 0.61600 0.86528 0.89026 0.84791 0.00725 -0.02613 0.22811 1.17435 0.81405 0.75380 0.50020 0.88795 0.95043 0.79280 -0.02929 0.15995 0.19597 1.17435 0.81407 0.75301 0.51851 0.93017 0.90158 0.79847 0.16222 -0.04955 0.21607 0.50650 0.25289 0.50767 0.28002 0.49328 0.24388 0.50707 0.25898 0.51528 0.28630 0.51296 0.25937 0.51308 0.25845 0.51466 0.27397 0.50876 0.26800 0.50107 0.22682 0.50621 0.20432 0.51283 0.23022 0.51290 0.22682 -1.6875 2.5875 1.6974 3.5248 -124.2571 -125.0631 -117.8082 8.3969 -1.3310 -3.5198 -1.8809 -2.6870 4.5679 8.3969 -1.3310 -3.5198 -37.0905 51.9629 7.0710 -22.7973 19.5010 -7.9189 -49.2502 8.8112 6.6465 -16.5920 -6774.6027 -1665.1719 -530.8258 337.6681 -20.5503 77.6762 -230.6388 24.1592 -211.6723 -1260.5521 -1095.0328 -367.4568 -51.0100 -13.2270 22.0245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.10549999999984 AuxInfo=1/0/N:17,16,6,7,8,9,14,11,12,15,13,10,2,1,5,4,3/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,12.3,17.1/rA:30ClClS1ONCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s3s5;s10;s11;s1s12;s12;s2s14;s13;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.429036 0.000000 5.990261 5.802531 0.000000 6.217626 8.436537 5.287370 0.000000 4.675003 6.006714 2.736895 2.897953 0.000000 3.955965 6.402345 4.149273 2.488811 1.486444 0.000000 6.119267 6.673079 3.128215 2.488671 1.486022 2.462822 0.000000 4.824029 7.935578 5.048664 1.467941 2.480384 1.545656 2.882540 0.000000 6.675639 8.145990 4.264109 1.475240 2.477419 2.884111 1.539521 2.409431 0.000000 4.474954 5.536175 1.725391 4.190897 1.373183 2.546780 2.504325 3.620791 3.587866 0.000000 3.201318 5.326302 2.804409 5.098492 2.487433 2.958981 3.887308 4.131493 4.821964 1.532880 0.000000 2.826219 4.120776 3.757952 5.746332 3.195474 3.329352 4.548428 4.760029 5.657566 2.558356 1.529738 0.000000 1.836486 4.593411 5.133665 6.258144 4.143325 3.773441 5.535162 5.089668 6.473339 3.779642 2.596487 1.415301 0.000000 4.129050 2.787842 3.737291 6.360887 3.683958 4.100515 4.748177 5.622754 6.096379 3.020471 2.547596 1.421521 2.418945 0.000000 4.607467 1.821651 5.075513 7.311864 4.853835 5.035047 5.831638 6.576367 7.186915 4.375072 3.842563 2.449981 2.771768 1.404117 0.000000 2.776389 4.098218 6.193397 7.238888 5.231173 4.793695 6.505994 6.144573 7.525371 4.950280 3.898745 2.480457 1.409277 2.826461 2.421306 0.000000 4.102657 2.788749 6.176911 7.730545 5.540470 5.357189 6.643167 6.830477 7.854213 5.201734 4.399227 2.870386 2.435405 2.462476 1.409036 1.411115 0.000000 4.358040 6.022453 4.716586 2.755525 2.114681 1.107857 2.726743 2.178626 3.288432 3.215532 3.646222 3.596117 3.917109 4.102019 4.789169 4.653331 5.056889 0.000000 2.864487 6.265914 4.416691 3.432461 2.147548 1.099100 3.425098 2.179669 3.877512 2.694443 2.486791 2.739462 2.912487 3.800687 4.692622 4.030982 4.816211 1.787159 0.000000 6.737221 6.700864 2.511026 3.450105 2.108322 3.401885 1.103600 3.869191 2.197440 2.564548 4.089817 4.862395 6.028506 4.887847 6.041645 7.013196 7.026004 3.723893 4.239017 0.000000 6.427307 6.309162 3.819346 2.764516 2.113637 2.730688 1.107538 3.294392 2.179945 3.177156 4.446690 4.767477 5.666577 4.757970 5.633457 6.436790 6.428169 2.525128 3.739531 1.802895 0.000000 4.808480 8.457328 4.952047 2.124471 2.775411 2.187244 3.304550 1.111816 2.693295 3.618659 4.023087 4.938821 5.308546 5.943195 7.022630 6.511272 7.296271 3.098301 2.502689 4.097796 3.990825 0.000000 4.840918 8.402931 6.075001 2.061098 3.437399 2.189093 3.862289 1.102226 3.337816 4.555891 4.845547 5.267297 5.317726 6.187842 6.985041 6.244454 7.035278 2.489936 2.545263 4.900107 4.077840 1.807708 0.000000 7.734745 8.744562 4.947130 2.063803 3.435926 3.862660 2.186614 3.333506 1.101675 4.514779 5.837570 6.615079 7.459521 6.915675 7.950244 8.442620 8.673487 4.069673 4.904090 2.589773 2.492919 3.678228 4.113983 0.000000 6.722606 8.663409 4.119516 2.127210 2.773491 3.305524 2.183455 2.691532 1.110652 3.586199 4.754571 5.839130 6.691149 6.410211 7.618582 7.871970 8.296296 3.985313 4.113523 2.507741 3.099011 2.496130 3.679853 1.806874 0.000000 2.610861 6.236936 3.609918 4.867408 2.757024 2.797974 4.202468 3.692702 4.819596 2.195133 1.104612 2.172640 2.703791 3.456163 4.619905 4.110114 4.909513 3.655103 2.087066 4.573869 4.838904 3.411741 4.291298 5.901444 4.646643 0.000000 3.784369 5.549554 2.722158 6.000476 3.351052 4.014255 4.617980 5.085219 5.559976 2.120205 1.102616 2.155434 3.209108 2.910042 4.200572 4.433462 4.844655 4.728263 3.554668 4.592919 5.258017 4.828729 5.843714 6.544637 5.345469 1.770539 0.000000 4.997072 2.927012 2.969440 6.340281 3.543469 4.331729 4.384316 5.795507 5.829149 2.733875 2.722895 2.172073 3.412955 1.095601 2.181396 3.922047 3.455075 4.393450 4.251491 4.292434 4.439152 6.076537 6.509720 6.565511 6.111421 3.785562 2.901503 0.000000 2.879022 4.966290 7.211174 7.821585 6.074588 5.436778 7.360919 6.654625 8.265734 5.887059 4.771788 3.463377 2.176334 3.919775 3.419588 1.093407 2.177755 5.267368 4.597489 7.948231 7.275689 7.018234 6.589089 9.193168 8.612466 4.793644 5.308265 5.015354 0.000000 4.957616 2.925942 7.183400 8.619584 6.544251 6.305407 7.574758 7.756145 8.793342 6.260184 5.492293 3.963623 3.432110 3.452196 2.183969 2.181446 1.093259 5.893577 5.790570 7.966317 7.260601 8.281699 7.883984 9.567526 9.294558 5.986183 5.913107 4.357332 2.519490 0.000000 0.4119557 0.2211273 0.1767341 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= 207 207 208 208 208 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 47979 LenC2= 8621 LenP2D= 27120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.12D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 209 209 209 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1911.93411721982 -1911.98866022609 -0.054543006278 -1912.13630025969 -0.147640033594 -1912.12350396013 0.012796299556 -1912.14883160235 -0.025327642223 -1912.16242733089 -0.013595728532 -1912.16248057922 -0.000053248329 -1912.16250130757 -0.000020728352 -1912.16250271792 -0.000001410353 -1912.16265405737 -0.000151339445 -1912.16265467897 -0.000000621609 -1912.16265447843 0.000000200542 -1912.16265478978 -0.000000311345 -1912.16265479603 -0.000000006256 -1912.16265479647 -0.000000000432 -1912.16265479655 -0.000000000081 -1912.16265479655 0.000000000000 -1912.16265480 17 1.906454213155e+03 -7.638790655779e+03 2.258699925731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.63929427e-01 1.01801566e+00 6.67811555e-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 17 17 16 8 7 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 -0.030186553 0.033919989 0.008764555 0.034242944 -0.030878144 -0.009398795 0.013561389 -0.033471622 -0.018926886 -0.018205164 0.010302942 -0.004196525 -0.016947898 0.015378035 0.003625715 0.002818659 0.007482011 0.004614104 0.001698839 -0.004887084 -0.011537478 -0.002217627 0.009647955 0.002923438 -0.004793251 0.001018880 -0.009092017 -0.003625555 -0.000906109 0.003360191 -0.004300156 -0.001584133 0.027943655 0.001626360 -0.000736398 0.005734455 0.021349831 -0.017893048 -0.005632338 -0.000527484 -0.005112404 0.001599262 -0.017459925 0.016373348 0.004531016 0.002655850 0.006962634 -0.002204119 0.005184972 0.003232308 -0.002563942 -0.002472487 -0.004984686 0.002812371 -0.008836784 -0.001851932 -0.009917974 0.001706947 0.007838761 0.010375448 -0.002023520 -0.001263877 0.004995775 0.003973817 -0.002402258 0.005015123 0.006518908 -0.000915815 0.004874262 0.005473251 -0.005882045 -0.001723187 0.003256644 -0.005376029 -0.000060038 0.006853072 -0.003679107 -0.006154114 -0.000777580 0.005160988 -0.009686349 -0.000625066 0.002271267 0.000594455 -0.000022760 0.001715742 -0.000030420 0.002100329 0.000519833 -0.000639640 0.034242944 0.010923519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1912.18641076650 -1912.18643933423 -0.000028567730 -1912.18643916762 0.000000166610 -1912.18643948242 -0.000000314806 -1912.18643952405 -0.000000041631 -1912.18643953984 -0.000000015785 -1912.18643954078 -0.000000000945 -1912.18643954076 0.000000000020 -1912.18643954080 -0.000000000034 -1912.18643954 9 1.905601261811e+03 -7.588445832794e+03 2.233739306654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.725773 -100.713342 -88.036121 -18.779695 -14.065540 -9.993024 -9.988361 -9.983952 -9.964350 -9.959689 -9.958436 -9.957753 -9.945440 -9.943872 -9.941493 -9.935630 -9.931973 -9.204728 -9.192328 -7.638036 -7.030247 -7.018198 -7.016953 -7.016506 -7.004349 -7.003910 -5.661502 -5.655125 -5.648396 -0.956089 -0.899513 -0.839602 -0.806398 -0.766866 -0.749423 -0.729370 -0.712100 -0.676577 -0.653948 -0.641039 -0.610030 -0.579336 -0.569239 -0.548129 -0.510707 -0.481619 -0.470003 -0.452980 -0.445587 -0.440717 -0.437759 -0.426929 -0.414912 -0.407234 -0.403404 -0.395921 -0.384601 -0.374111 -0.362330 -0.355508 -0.348280 -0.345198 -0.341536 -0.329404 -0.311268 -0.306274 -0.289542 -0.284974 -0.278675 -0.276550 -0.253313 -0.231273 -0.227928 -0.197907 -0.177301 -0.074314 -0.071522 -0.061107 -0.038296 -0.024657 0.032607 0.053993 0.064731 0.068434 0.078802 0.091496 0.095960 0.101556 0.108332 0.117712 0.129935 0.130882 0.135184 0.137136 0.143118 0.155537 0.162228 0.168721 0.174274 0.177715 0.179922 0.186204 0.197870 0.201210 0.211161 0.215148 0.239557 0.252560 0.258004 0.266410 0.274245 0.281874 0.292463 0.301046 0.304590 0.309836 0.326017 0.329521 0.336944 0.343453 0.349124 0.354827 0.361242 0.362503 0.370020 0.375789 0.382536 0.391547 0.398402 0.415811 0.426691 0.437655 0.442169 0.451103 0.463891 0.472591 0.495316 0.501699 0.504835 0.518188 0.523525 0.567709 0.570559 0.593328 0.597236 0.611428 0.621903 0.635420 0.647084 0.666656 0.671397 0.682895 0.697894 0.706499 0.712877 0.733075 0.758598 0.793951 0.799558 0.844755 0.849007 0.861144 0.885652 0.907837 0.916225 0.926115 0.942184 0.972354 0.984425 0.991820 1.002764 1.016950 1.038599 1.048638 1.065952 1.087587 1.101039 1.120002 1.139650 1.142420 1.155903 1.172144 1.192385 1.229009 1.278550 1.305705 1.379127 1.399383 1.436966 1.485778 1.678874 5.157284 5.189648 5.211290 5.865906 5.872137 5.891031 5.897511 5.901891 5.915519 7.425013 8.787728 8.842946 22.249965 22.435802 22.480939 22.494559 22.528106 22.552585 22.581481 22.626866 22.636664 22.657302 22.659995 22.756334 31.479853 41.500156 191.662564 217.689686 217.749170 137.016859 137.016883 121.096134 29.118190 22.046553 15.958630 15.955585 15.956216 15.958485 15.958636 15.956714 15.955458 15.956572 15.954637 15.954885 15.953376 15.955117 21.398248 21.398131 18.391342 20.479610 20.478983 20.497221 20.497530 20.497590 20.497747 17.450561 17.462357 17.469932 2.340335 1.978274 1.811756 2.497833 2.438415 1.809376 1.519867 1.718660 2.226036 1.730603 1.904637 1.673684 1.589964 1.603844 1.731259 1.317667 1.453700 1.326613 1.337548 1.417054 1.204648 1.519509 1.520023 1.337611 1.289977 1.949230 1.191724 1.444252 1.199354 1.256652 1.526091 1.680488 1.637843 1.248604 1.757054 1.800933 1.669773 2.283729 2.139622 2.370706 2.049503 1.220930 1.886338 2.148115 1.874761 1.877854 1.739766 1.507068 1.738778 2.639263 2.750886 2.053066 1.961182 1.815648 1.185758 1.351963 1.459447 1.471220 1.616045 1.376744 1.303666 1.417652 1.404071 1.476900 1.333827 1.408207 1.455490 1.460157 1.390253 1.498653 1.234800 1.312244 1.505216 1.444056 1.263695 1.336441 1.289744 1.315325 1.550741 1.323036 1.580719 1.578684 1.469281 1.895982 2.023449 1.546685 1.701865 1.991481 1.526584 1.946400 1.934337 1.639744 1.990817 2.127214 1.979353 1.889409 2.244526 2.093661 1.969729 1.884694 1.933398 1.794521 2.117815 1.996754 2.166049 2.338670 2.271396 2.430732 2.046331 2.246992 2.488106 2.200552 2.323255 2.464403 3.006875 2.396679 1.995211 2.633333 3.344438 2.789315 2.719743 2.648612 3.114508 2.693930 2.660691 2.752952 2.775962 2.801246 2.640763 2.940955 2.860153 2.791947 2.807744 2.909056 2.877436 2.925385 3.033868 2.797100 2.909494 2.947048 2.996575 2.912593 2.954867 2.983867 3.042338 2.728143 2.849983 2.791387 2.748826 3.027370 3.412236 2.711600 2.674598 2.802379 3.382488 2.883210 2.830629 2.847498 3.575104 3.656871 2.856070 5.189517 13.856451 13.879389 13.896741 16.518454 16.515665 16.571708 16.527700 16.573287 16.511657 29.721836 34.859704 34.881400 57.406691 57.405493 57.400539 57.407950 57.411461 57.405733 57.376242 57.397818 57.394204 57.396416 57.387778 57.384164 80.071436 105.847611 495.151265 561.913045 561.985832 1.905601261811D+03 PT4463.100S Thu Jan 4 23:22:17 2018 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 Cl Cl S O N 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 -0.019401 -0.007001 -0.018632 -0.226045 -0.029494 -0.349370 -0.360081 -0.313980 -0.309231 -0.200992 -0.665567 0.677024 -0.412934 -0.293181 -0.169667 -0.200202 -0.218920 0.240615 0.212313 0.262836 0.233946 0.198418 0.227670 0.228467 0.211366 0.223240 0.272108 0.289469 0.256949 0.260278 0.00000 -9.99302 -9.98836 -9.98395 -9.96435 -9.95969 -9.95844 -9.95775 -9.94544 -9.94387 -9.94149 -9.93563 -9.93197 -9.20473 -9.19233 -7.63804 -7.03025 -7.01820 -7.01695 -7.01651 -7.00435 -7.00391 -5.66150 -5.65513 -5.64840 -0.95609 -0.89951 -0.83960 -0.80640 -0.76687 -0.74942 -0.72937 -0.71210 -0.67658 -0.65395 -0.64104 -0.61003 -0.57934 -0.56924 -0.54813 -0.51071 -0.48162 -0.47000 -0.45298 -0.44559 -0.44072 -0.43776 -0.42693 -0.41491 -0.40723 -0.40340 -0.39592 -0.38460 -0.37411 -0.36233 -0.35551 -0.34828 -0.34520 -0.34154 -0.32940 -0.31127 -0.30627 -0.28954 -0.28497 -0.27868 -0.27655 -0.25331 -0.23127 -0.22793 -0.19791 -0.17730 -0.07431 -0.07152 -0.06111 -0.03830 -0.02466 0.03261 0.05399 0.06473 0.06843 0.07880 0.09150 0.09596 0.10156 0.10833 0.11771 0.12994 0.13088 0.13518 0.13714 0.14312 0.15554 0.16223 0.16872 0.17427 0.17771 0.17992 0.18620 0.19787 0.20121 0.21116 0.21515 0.23956 0.25256 0.25800 0.26641 0.27424 0.28187 0.29246 0.30105 0.30459 0.30984 0.32602 0.32952 0.33694 0.34345 0.34912 0.35483 0.36124 0.36250 0.37002 0.37579 0.38254 0.39155 0.39840 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22401 0.97480 1.00992 1.08744 0.93423 1.79831 1.79819 1.79094 0.22785 0.22769 0.22846 0.86421 0.86490 0.77015 0.89081 0.87245 0.75244 0.74384 1.22401 0.97467 1.01027 1.08946 0.92833 1.79795 1.79905 1.79044 0.22784 0.22760 0.22846 0.86060 0.87616 0.76457 0.87445 0.88993 0.73557 0.74103 1.22737 0.97746 1.00942 1.05814 0.90171 1.80407 1.78870 1.80320 0.21116 0.21349 0.21133 0.75516 0.56234 0.74357 0.87997 0.30966 0.84929 1.13243 0.85934 0.95112 0.90057 1.21399 1.00231 1.18383 0.40991 0.22074 0.36260 1.15924 0.83105 0.82658 0.68377 1.04851 0.95958 1.05322 0.23599 0.02474 0.21212 1.17429 0.81416 0.73466 0.63847 0.91780 0.76236 0.96854 0.08403 0.06603 0.21435 1.17429 0.81418 0.73564 0.61744 0.83046 0.97194 0.84740 0.04591 0.19215 0.12828 1.17440 0.81417 0.74506 0.60773 0.81057 0.94385 0.83435 0.06285 0.18792 0.12054 1.17441 0.81418 0.74635 0.60538 0.90696 0.71330 0.96771 0.11059 0.05456 0.20819 1.17461 0.81402 0.76576 0.57533 0.78872 0.91220 0.78935 0.19933 0.01130 0.20641 1.17422 0.81409 0.72073 0.69515 0.86946 0.93541 0.89165 0.13018 0.22745 0.14969 1.17441 0.81394 0.75691 0.35555 0.85098 0.87201 0.85385 0.01827 -0.29069 -0.06315 1.17448 0.81384 0.73900 0.75946 0.86580 0.88635 0.78156 0.17808 0.09838 0.10671 1.17435 0.81397 0.75133 0.55571 0.84753 0.92813 0.84903 0.04570 0.23164 0.11365 1.17449 0.81396 0.74903 0.65647 0.85871 0.89178 0.78638 0.08313 0.01959 0.07993 1.17438 0.81407 0.75510 0.51658 0.84600 0.91835 0.85155 0.06322 0.17391 0.09366 1.17438 0.81410 0.75356 0.53813 0.88007 0.87974 0.85620 0.19077 0.01592 0.12969 0.50981 0.24898 0.51273 0.23671 0.49987 0.24062 0.51040 0.25471 0.51166 0.29122 0.51405 0.25563 0.51429 0.25539 0.51169 0.28001 0.50691 0.24665 0.50398 0.20229 0.50424 0.20330 0.51035 0.22632 0.51015 0.22530 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 Cl Cl S O N 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 -0.060625 -0.043212 -0.047086 -0.236858 -0.034801 -0.374689 -0.357689 -0.301443 -0.301645 -0.237025 -0.608021 0.657931 -0.403674 -0.311022 -0.113487 -0.206824 -0.232559 0.241205 0.250556 0.259512 0.234892 0.197120 0.230322 0.230320 0.208298 0.246443 0.293727 0.292456 0.263326 0.264552 0.00000 -2.36958644e-01 1.38607369e+00 1.40015676e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6023 3.5230 0.3559 3.5918 -122.0845 -129.9843 -123.0565 8.3946 0.2335 1.8788 2.9572 -4.9426 1.9853 8.3946 0.2335 1.8788 -0.7682 102.4370 -42.8252 8.0453 13.5417 -0.4461 -28.5257 7.5373 -20.6863 -18.9379 -5096.3370 -2006.5748 -1405.5380 31.4168 84.0691 -264.3639 -259.1135 117.3504 -295.4082 -1061.3129 -1052.4301 -560.1895 -49.1905 39.6372 -80.6135 0 -1912.1864395 4.568E-9 3.207E-5 2.1986358,-3.6746705,1.4760346,6.2412158,0.17363,1.3968184 C01 [X(C12H13Cl2N1O1S1)] -0.2369586 1.3860737 0.1400157 @ 0.000015828 -0.000029737 -0.000047246 -0.000030867 0.000032321 0.000035065 -0.000008952 -0.000026861 -0.000037840 -0.000004918 -0.000011425 -0.000002878 -0.000013436 -0.000113880 0.000078176 0.000048474 0.000021308 0.000033226 -0.000004281 0.000051748 0.000042770 0.000010874 0.000002721 -0.000020131 0.000008068 0.000025801 -0.000003185 0.000061570 0.000121370 -0.000029568 -0.000090907 -0.000053989 0.000054516 0.000054568 0.000034114 -0.000015400 -0.000019236 -0.000002106 0.000051702 0.000001858 -0.000023401 -0.000044853 -0.000002868 -0.000009621 -0.000025261 -0.000004466 0.000004394 -0.000042772 -0.000003471 -0.000017769 0.000027267 -0.000001379 0.000016556 -0.000003347 -0.000035676 0.000003923 -0.000021348 0.000003928 -0.000023875 -0.000009330 0.000005204 -0.000026232 -0.000027327 -0.000002338 0.000004765 0.000008511 -0.000010100 -0.000006215 0.000011460 0.000001324 -0.000002351 0.000005435 -0.000001532 -0.000005317 0.000007032 0.000007692 -0.000004073 -0.000032516 0.000010967 -0.000000225 -0.000013273 0.000006059 0.000029377 0.000015581 0.000001937 -0.000001820 0.000003627 -0.000003921 0.000010497 0.000001909 277.10549999999984 AuxInfo=1/0/N:17,16,6,7,8,9,14,11,12,15,13,10,2,1,5,4,3/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,12.3,17.1/rA:30ClClS1ONCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s3s5;s10;s11;s1s12;s12;s2s14;s13;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000229986 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H13Cl2NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.10549999999984 0 1 AuxInfo=1/0/N:17,16,6,7,8,9,14,11,12,15,13,10,2,1,5,4,3/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,12.3,17.1/rA:30ClClS1ONCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s3s5;s10;s11;s1s12;s12;s2s14;s13;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-807.inp" -scrdir="/scratch/" chk=000229986-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229986 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 35 35 32 16 14 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 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000177 0.000061 0.100272 0.030919 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.434562e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1536.9188061756 220 496 220 75 75 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 30 30 30 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 0 277.10549999999984 AuxInfo=1/0/N:17,16,6,7,8,9,14,11,12,15,13,10,2,1,5,4,3/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,12.3,17.1/rA:30ClClS1ONCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s3s5;s10;s11;s1s12;s12;s2s14;s13;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.429036 0.000000 5.990261 5.802531 0.000000 6.217627 8.436537 5.287371 0.000000 4.675003 6.006714 2.736895 2.897953 0.000000 3.955965 6.402345 4.149273 2.488811 1.486444 0.000000 6.119267 6.673079 3.128215 2.488671 1.486022 2.462822 0.000000 4.824030 7.935577 5.048664 1.467941 2.480383 1.545656 2.882540 0.000000 6.675639 8.145990 4.264110 1.475240 2.477419 2.884111 1.539521 2.409430 0.000000 4.474955 5.536175 1.725390 4.190898 1.373183 2.546780 2.504324 3.620791 3.587866 0.000000 3.201318 5.326302 2.804408 5.098493 2.487433 2.958981 3.887308 4.131494 4.821964 1.532881 0.000000 2.826219 4.120777 3.757952 5.746333 3.195474 3.329351 4.548428 4.760029 5.657565 2.558356 1.529737 0.000000 1.836486 4.593411 5.133665 6.258145 4.143325 3.773441 5.535162 5.089667 6.473338 3.779642 2.596487 1.415301 0.000000 4.129051 2.787841 3.737290 6.360887 3.683959 4.100515 4.748176 5.622753 6.096378 3.020471 2.547596 1.421522 2.418946 0.000000 4.607468 1.821650 5.075513 7.311865 4.853836 5.035047 5.831639 6.576367 7.186915 4.375073 3.842563 2.449982 2.771769 1.404117 0.000000 2.776390 4.098217 6.193396 7.238889 5.231174 4.793695 6.505995 6.144573 7.525370 4.950280 3.898745 2.480457 1.409277 2.826461 2.421306 0.000000 4.102657 2.788749 6.176910 7.730545 5.540470 5.357189 6.643168 6.830477 7.854212 5.201734 4.399227 2.870386 2.435406 2.462476 1.409036 1.411114 0.000000 4.358040 6.022453 4.716586 2.755525 2.114681 1.107856 2.726744 2.178626 3.288432 3.215533 3.646222 3.596117 3.917109 4.102018 4.789170 4.653331 5.056889 0.000000 2.864488 6.265913 4.416690 3.432462 2.147547 1.099100 3.425098 2.179669 3.877512 2.694443 2.486791 2.739462 2.912486 3.800686 4.692622 4.030982 4.816211 1.787158 0.000000 6.737221 6.700864 2.511026 3.450105 2.108322 3.401886 1.103599 3.869191 2.197440 2.564548 4.089817 4.862395 6.028506 4.887847 6.041645 7.013197 7.026004 3.723893 4.239017 0.000000 6.427308 6.309162 3.819345 2.764516 2.113637 2.730688 1.107537 3.294392 2.179945 3.177156 4.446690 4.767477 5.666577 4.757970 5.633457 6.436790 6.428169 2.525129 3.739530 1.802894 0.000000 4.808479 8.457328 4.952046 2.124472 2.775410 2.187244 3.304550 1.111816 2.693295 3.618658 4.023087 4.938821 5.308546 5.943194 7.022630 6.511272 7.296271 3.098301 2.502689 4.097795 3.990825 0.000000 4.840918 8.402932 6.075001 2.061099 3.437399 2.189094 3.862290 1.102227 3.337816 4.555891 4.845548 5.267297 5.317726 6.187842 6.985041 6.244455 7.035279 2.489937 2.545263 4.900107 4.077841 1.807708 0.000000 7.734745 8.744562 4.947130 2.063803 3.435926 3.862660 2.186614 3.333506 1.101676 4.514779 5.837570 6.615079 7.459521 6.915675 7.950245 8.442620 8.673488 4.069674 4.904090 2.589773 2.492919 3.678228 4.113984 0.000000 6.722605 8.663408 4.119517 2.127210 2.773490 3.305524 2.183455 2.691531 1.110652 3.586199 4.754571 5.839130 6.691148 6.410210 7.618582 7.871970 8.296296 3.985313 4.113522 2.507741 3.099011 2.496130 3.679852 1.806874 0.000000 2.610861 6.236936 3.609919 4.867409 2.757024 2.797974 4.202468 3.692702 4.819596 2.195134 1.104613 2.172639 2.703791 3.456164 4.619906 4.110114 4.909513 3.655103 2.087066 4.573869 4.838904 3.411740 4.291298 5.901445 4.646643 0.000000 3.784370 5.549554 2.722158 6.000477 3.351052 4.014255 4.617981 5.085219 5.559976 2.120205 1.102616 2.155434 3.209109 2.910043 4.200573 4.433462 4.844655 4.728263 3.554669 4.592919 5.258017 4.828729 5.843714 6.544637 5.345469 1.770540 0.000000 4.997072 2.927012 2.969439 6.340281 3.543470 4.331729 4.384316 5.795507 5.829149 2.733875 2.722894 2.172073 3.412954 1.095600 2.181397 3.922046 3.455075 4.393450 4.251490 4.292434 4.439152 6.076536 6.509721 6.565512 6.111421 3.785562 2.901503 0.000000 2.879022 4.966290 7.211174 7.821586 6.074589 5.436779 7.360920 6.654626 8.265734 5.887060 4.771788 3.463377 2.176335 3.919776 3.419589 1.093407 2.177756 5.267368 4.597489 7.948232 7.275690 7.018234 6.589089 9.193169 8.612466 4.793644 5.308265 5.015353 0.000000 4.957616 2.925942 7.183399 8.619584 6.544251 6.305407 7.574758 7.756145 8.793342 6.260184 5.492293 3.963623 3.432110 3.452196 2.183968 2.181446 1.093258 5.893576 5.790570 7.966316 7.260601 8.281699 7.883984 9.567526 9.294557 5.986182 5.913107 4.357332 2.519491 0.000000 C12H13Cl2NOS 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 0 277.10549999999984 AuxInfo=1/0/N:17,16,6,7,8,9,14,11,12,15,13,10,2,1,5,4,3/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,12.3,17.1/rA:30ClClS1ONCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s3s5;s10;s11;s1s12;s12;s2s14;s13;s15s16;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4119557 0.2211273 0.1767341 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= 9870 NPrTT= 47979 LenC2= 8621 LenP2D= 27120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.12D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 209 209 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1911.97899904337 -1912.02496909118 -0.045970047806 -1912.16174506047 -0.136775969289 -1912.15556823477 0.006176825698 -1912.16811915071 -0.012550915941 -1912.18621701413 -0.018097863418 -1912.18633045217 -0.000113438046 -1912.18635299172 -0.000022539551 -1912.18635649959 -0.000003507862 -1912.18635900297 -0.000002503384 -1912.18635935325 -0.000000350278 -1912.18635926538 0.000000087865 -1912.18635956132 -0.000000295933 -1912.18635958850 -0.000000027182 -1912.18635959100 -0.000000002497 -1912.18635959105 -0.000000000058 -1912.18635959104 0.000000000011 -1912.18635959111 -0.000000000064 -1912.18635959 18 1.905601729138e+03 -7.588446612690e+03 2.233739717785e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906085. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.17D-14 1.08D-09 XBig12= 4.15D+02 7.46D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.17D-14 1.08D-09 XBig12= 1.04D+02 1.66D+00. 90 vectors produced by pass 2 Test12= 1.17D-14 1.08D-09 XBig12= 5.94D-01 8.69D-02. 90 vectors produced by pass 3 Test12= 1.17D-14 1.08D-09 XBig12= 3.96D-04 2.36D-03. 73 vectors produced by pass 4 Test12= 1.17D-14 1.08D-09 XBig12= 1.10D-07 4.01D-05. 9 vectors produced by pass 5 Test12= 1.17D-14 1.08D-09 XBig12= 1.27D-11 2.76D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.08D-09 XBig12= 2.29D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 445 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.164 -9.671 199.053 -13.840 -10.214 133.123 278.563 -30.690 417.444 -35.727 -47.668 262.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2093.400S Thu Jan 4 23:31:09 2018 -100.72577 -100.71333 -88.03612 -18.77969 -14.06554 -9.99301 -9.98835 -9.98394 -9.96435 -9.95969 -9.95844 -9.95773 -9.94545 -9.94386 -9.94148 -9.93562 -9.93197 -9.20473 -9.19232 -7.63803 -7.03024 -7.01819 -7.01695 -7.01651 -7.00434 -7.00390 -5.66150 -5.65512 -5.64839 -0.95609 -0.89952 -0.83959 -0.80639 -0.76686 -0.74942 -0.72937 -0.71210 -0.67657 -0.65395 -0.64104 -0.61003 -0.57933 -0.56924 -0.54812 -0.51071 -0.48160 -0.47000 -0.45298 -0.44559 -0.44072 -0.43776 -0.42692 -0.41491 -0.40723 -0.40340 -0.39592 -0.38460 -0.37412 -0.36232 -0.35550 -0.34828 -0.34520 -0.34154 -0.32940 -0.31126 -0.30627 -0.28954 -0.28497 -0.27867 -0.27655 -0.25331 -0.23127 -0.22793 -0.19791 -0.17730 -0.07431 -0.07151 -0.06111 -0.03829 -0.02465 0.03261 0.05399 0.06473 0.06842 0.07881 0.09148 0.09597 0.10156 0.10835 0.11771 0.12994 0.13089 0.13518 0.13714 0.14312 0.15554 0.16223 0.16874 0.17428 0.17772 0.17992 0.18621 0.19786 0.20122 0.21118 0.21516 0.23957 0.25257 0.25808 0.26641 0.27425 0.28189 0.29248 0.30105 0.30460 0.30983 0.32601 0.32956 0.33694 0.34345 0.34912 0.35484 0.36126 0.36251 0.37003 0.37580 0.38264 0.39155 0.39840 0.41582 0.42670 0.43767 0.44214 0.45112 0.46391 0.47262 0.49532 0.50172 0.50482 0.51820 0.52356 0.56774 0.57057 0.59333 0.59725 0.61144 0.62194 0.63545 0.64709 0.66666 0.67143 0.68293 0.69791 0.70651 0.71286 0.73309 0.75863 0.79393 0.79958 0.84477 0.84902 0.86116 0.88566 0.90782 0.91622 0.92612 0.94221 0.97237 0.98443 0.99183 1.00276 1.01697 1.03861 1.04864 1.06596 1.08758 1.10103 1.12000 1.13964 1.14241 1.15593 1.17214 1.19238 1.22898 1.27855 1.30571 1.37913 1.39940 1.43696 1.48577 1.67887 5.15731 5.18963 5.21131 5.86596 5.87220 5.89106 5.89758 5.90191 5.91560 7.42502 8.78776 8.84297 22.24998 22.43580 22.48095 22.49457 22.52810 22.55260 22.58147 22.62687 22.63666 22.65732 22.66000 22.75635 31.47985 41.50016 191.66257 217.68970 217.74918 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 Cl Cl S O N 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 -0.060632 -0.043191 -0.047246 -0.236839 -0.034933 -0.374808 -0.357852 -0.301513 -0.301585 -0.236506 -0.608271 0.658224 -0.403673 -0.311143 -0.113566 -0.206790 -0.232537 0.241227 0.250583 0.259514 0.234955 0.197142 0.230345 0.230315 0.208287 0.246447 0.293730 0.292460 0.263323 0.264534 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 Cl Cl S O N C C C C C C C C C C C C -0.060632 -0.043191 -0.047246 -0.236839 -0.034933 0.117003 0.136617 0.125974 0.137017 -0.236506 -0.068094 0.658224 -0.403673 -0.018684 -0.113566 0.056533 0.031997 0.00000 -5.48157277e-02 1.20469040e+00 -7.36585111e-01 1.83163521e+02 -9.67112050e+00 1.99052699e+02 -1.38396593e+01 -1.02138567e+01 1.33123466e+02 -8.9763 -2.1431 0.0012 0.0019 0.0021 5.0224 15.5513 40.9147 49.2663 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5408 40.9106 49.2449 55.5293 85.8001 92.9849 152.7198 173.1058 188.7403 217.0877 283.1905 290.8675 301.1736 308.5385 362.0080 392.5872 395.8549 418.3691 439.3275 461.5791 466.7662 497.4099 521.7814 535.0102 589.0022 612.2165 683.8975 689.2093 738.5204 795.4151 810.3838 826.9990 833.9451 856.4649 900.9005 907.7881 944.9337 956.8032 1006.9645 1008.8112 1024.2208 1045.7211 1069.6255 1082.1219 1095.4444 1109.7433 1130.5538 1159.5899 1188.2111 1195.0180 1206.6541 1249.0263 1258.6919 1265.7751 1276.8722 1302.9109 1326.6105 1339.2197 1347.4573 1367.7402 1369.0406 1381.6200 1441.4793 1446.4602 1448.1013 1449.6348 1456.0903 1469.9880 1490.5811 1561.6260 1595.6693 2952.1721 2965.9177 2989.5122 2995.7960 3020.0984 3066.9933 3077.7857 3087.3237 3094.3045 3114.2990 3140.3825 3163.7290 3183.1207 10.6831 5.7898 4.3264 5.4854 7.9028 7.5053 4.9722 11.3365 3.2294 8.3021 3.3938 3.9089 4.5961 24.9855 3.2483 4.9734 2.5826 2.3997 3.1739 3.6411 3.3070 5.0581 7.4313 3.9358 2.7944 3.6795 3.8906 5.7541 4.7457 4.4156 1.3462 1.8788 2.5257 5.2876 2.2186 1.5674 1.4112 2.0119 4.1004 3.0444 2.4663 2.2475 3.5553 1.9490 3.0536 2.5937 1.7313 1.5259 1.1036 2.2909 1.9177 1.3995 1.4037 1.3272 1.2296 1.4159 1.2607 1.2374 1.3538 1.8724 2.4198 3.5387 1.4302 1.4626 1.5155 1.1064 1.0986 1.6962 1.2237 6.6528 8.0883 1.0682 1.0678 1.0611 1.0668 1.0608 1.1015 1.0996 1.0962 1.0984 1.0948 1.0932 1.0890 1.0979 0.0015 0.0057 0.0062 0.0100 0.0343 0.0382 0.0683 0.2001 0.0678 0.2305 0.1604 0.1948 0.2456 1.4014 0.2508 0.4516 0.2384 0.2475 0.3609 0.4571 0.4245 0.7373 1.1920 0.6638 0.5712 0.8125 1.0721 1.6104 1.5250 1.6460 0.5209 0.7571 1.0349 2.2852 1.0609 0.7610 0.7424 1.0852 2.4497 1.8255 1.5244 1.4481 2.3966 1.3446 2.1589 1.8820 1.3037 1.2089 0.9180 1.9275 1.6451 1.2864 1.3103 1.2529 1.1812 1.4161 1.3072 1.3076 1.4482 2.0638 2.6721 3.9799 1.7509 1.8029 1.8725 1.3698 1.3723 2.1595 1.6020 9.5590 12.1336 5.4853 5.5340 5.5875 5.6411 5.7005 6.1047 6.1372 6.1562 6.1966 6.2562 6.3520 6.4221 6.5545 0.2994 0.4400 0.8089 3.8038 0.0122 1.4654 0.5723 0.7432 5.6959 0.9360 8.2219 7.8034 6.8918 0.2253 0.9412 0.3173 3.6636 2.0373 6.0115 10.4241 3.7790 23.4740 18.7946 4.3240 12.0815 3.8080 0.4783 2.6656 1.1746 19.1365 40.0097 0.3527 2.5108 30.1115 3.2128 22.4105 2.8520 15.3276 63.0098 10.0587 53.3062 41.6945 33.7227 36.8164 24.8233 0.8521 4.5957 34.9408 2.3175 22.2544 19.6676 35.4086 39.5002 21.8989 27.5768 27.4652 4.1484 0.9667 3.6667 0.9356 1.6724 11.1495 96.3892 75.4975 39.7327 1.7571 5.2934 115.7762 20.4720 7.8040 12.8332 44.6666 49.6600 20.2434 48.3510 6.0155 16.4996 5.2203 26.9414 26.7589 4.1148 6.5571 0.3840 1.7503 17 17 16 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