Gaussian 09 GINC-KIMIK6005 ACATAFFO opt freq EM64L-G09RevD.01 30-Mar-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt EmpiricalDispersion=GD3 freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint 500.01551099999995 1 1 AuxInfo=1/0/N:15,19,4,37,39,3,12,9,7,8,14,1,2,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.3,12.3,13.3;;/rA:41nC3C3C3C3HHC3C3CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s7s8s23;s3s4;s37;s1s4;s39;s8;/rC:2.5326,.2075,.0772;1.7505,-.1968,-1.0362;2.1199,-1.3082,-1.8278;4.0579,-1.6221,-.4312;1.4804,-1.5954,-2.6579;4.9642,-2.1686,-.1909;.5668,.5115,-1.3745;-.4543,1.1463,-1.6865;2.1172,1.399,.9147;1.1087,1.2273,1.3063;2.779,1.4594,1.7875;2.1757,2.6918,.1251;3.0908,2.8273,-.458;1.251,3.665,.0854;-.0475,3.6417,.8615;-.8618,4.0643,.2616;.0331,4.26,1.7686;-.3453,2.6373,1.1732;1.4623,4.9007,-.7567;1.367,5.8082,-.1474;.6933,4.9676,-1.5416;2.4452,4.9098,-1.2405;-2.9568,-1.8939,.4611;-3.6341,-1.2553,2.0333;-4.2989,-1.9982,2.483;-4.1901,-.3352,1.8345;-2.8141,-1.0333,2.722;-4.4129,-2.3215,-.5682;-5.0442,-3.0428,-.0375;-4.0805,-2.7519,-1.5167;-4.9895,-1.4153,-.7753;-2.1608,-3.4969,.8665;-1.3176,-3.3308,1.541;-1.7928,-3.9625,-.053;-2.8893,-4.1609,1.3449;-1.5304,-.3773,-.5619;3.2744,-2.0198,-1.5212;3.5605,-2.8784,-2.12;3.6913,-.5201,.3501;4.3136,-.226,1.1906;-1.1766,2.6271,-2.49;/R:/0/N:15,19,24,28,32,4,37,39,3,12,9,14,1,2,7,8,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-42829.inp" -scrdir="/scratch/" nproc=20 Mem=40000MB Chk=AC01-Br-TS1-3-6endo_less2 #p SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt EmpiricalDisper 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=7,11=2,16=1,17=8,24=110,25=1,30=1,70=2201,71=1,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=100,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=100,38=5,53=9/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 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 12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 79 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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) Berny optimization. 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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 2 9 39 3 7 5 37 6 37 39 8 36 36 41 10 11 12 13 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 1.4195 1.5145 1.3952 1.4136 1.4203 1.0865 1.3904 1.0852 1.4001 1.3997 1.2422 2.4183 2.178 1.8331 1.0954 1.0971 1.516 1.0935 1.343 1.513 1.5102 1.0961 1.1007 1.093 1.0972 1.1009 1.0955 1.8271 1.8337 1.8351 2.3198 1.0936 1.0932 1.0936 1.0956 1.0933 1.0939 1.0925 1.0944 1.0957 1.0852 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 9 1 1 3 2 2 5 6 6 37 2 7 36 1 1 1 10 10 11 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 7 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 7 8 8 9 9 9 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 37 37 37 39 39 39 9 39 39 3 7 7 5 37 37 37 39 39 36 41 41 10 11 12 11 12 12 13 14 14 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 23 4 38 38 4 40 40 120.4454 117.5474 122.0023 121.2793 120.2645 118.4554 118.808 119.7299 121.4554 119.7778 119.4472 120.7738 117.3523 147.8715 126.6387 109.0813 108.5263 111.8578 106.2351 110.8193 110.1361 114.5609 127.3562 118.077 124.373 120.8674 114.756 110.5381 110.563 113.2177 106.7932 107.937 107.5274 110.7902 110.4538 112.2419 106.5614 108.4461 108.1397 105.6749 106.024 112.2676 105.3491 113.1526 113.688 109.9787 109.0354 109.5623 109.721 109.5586 108.9656 109.8248 109.7184 109.3653 109.6459 109.4734 108.7942 109.7791 109.3867 109.7227 108.8924 109.6148 109.428 157.1754 119.4015 120.1503 120.4474 121.2601 119.0688 119.6695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 A73 A74 2 8 2 8 7 36 7 36 8 23 8 23 10 38 10 38 -1 -1 -2 -2 180.4163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 186.2988 178.8114 186.153 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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 3 1 3 2 2 5 5 6 6 39 39 6 6 37 37 2 41 41 41 1 1 10 10 11 11 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 24 28 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 8 8 37 37 37 37 37 37 37 37 39 39 39 39 36 23 23 23 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 36 36 36 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 36 36 41 41 4 38 4 38 3 38 3 38 1 40 1 40 23 24 28 32 13 14 13 14 13 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 7 7 7 -179.8349 -0.1556 0.9587 -179.3621 57.5556 172.8913 -65.3992 -123.2741 -7.9384 113.7711 -1.0524 179.4009 179.7544 0.2076 178.6956 -0.3815 -0.9893 179.9336 -96.5353 83.1529 78.5016 -101.1698 -0.1275 179.557 -179.1795 0.505 -179.5437 0.7727 0.0356 -179.648 -179.8399 -0.2959 0.5795 -179.8765 -6.9267 -70.7758 46.3263 166.0462 -46.4435 134.4617 -168.4064 12.4988 74.3352 -104.7596 0.6681 179.9408 -178.3988 0.8739 -141.9769 99.9845 -20.7408 38.7106 -79.328 159.9467 -125.0344 117.1249 -3.6403 54.3046 -63.5362 175.6987 56.2583 -64.0895 176.7367 -55.2496 -175.5974 65.2288 -179.9497 59.7025 -59.4713 -57.1019 -177.69 63.0526 54.8812 -65.7069 175.0357 179.6654 59.0773 -60.1801 -64.3402 176.2324 56.1833 -176.0762 64.4964 -55.5527 59.4756 -59.9518 179.9991 111.7302 -128.7567 -8.6258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 246 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. Berny optimization. local minimum Step number 23 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00320 0.00384 0.00506 0.00539 0.00654 0.00737 0.00827 0.00971 0.01267 0.01473 0.01584 0.01759 0.01828 0.02049 0.02091 0.02118 0.02123 0.02164 0.02330 0.02413 0.02612 0.04057 0.04163 0.04318 0.05203 0.05926 0.05987 0.06017 0.06023 0.06042 0.06124 0.06297 0.06472 0.06786 0.06900 0.07187 0.07273 0.07358 0.07844 0.10013 0.10222 0.10656 0.12358 0.13761 0.14303 0.14954 0.15896 0.15965 0.15993 0.15995 0.15998 0.16000 0.16000 0.16001 0.16002 0.16004 0.16009 0.16016 0.16018 0.16046 0.16108 0.16304 0.16362 0.16427 0.16523 0.16687 0.18568 0.19958 0.21967 0.22278 0.22644 0.22922 0.23609 0.23737 0.24119 0.24772 0.24889 0.25177 0.26715 0.30521 0.31031 0.31388 0.31539 0.33634 0.33720 0.34008 0.34027 0.34042 0.34159 0.34188 0.34196 0.34229 0.34325 0.34373 0.34414 0.34426 0.34439 0.34455 0.34519 0.34742 0.35106 0.35240 0.35339 0.35373 0.36423 0.38217 0.40623 0.41485 0.43565 0.45111 0.45217 0.46053 0.47619 0.58829 0.84908 1.15495 -7.27093120e-09 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 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 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 2.68918 2.86655 2.63722 2.67103 2.67573 2.05091 2.62418 2.05228 2.64320 2.64241 2.35538 4.66020 4.13922 3.47343 2.07187 2.07515 2.85856 2.06033 2.53584 2.85142 2.85456 2.07694 2.07526 2.06438 2.07605 2.07636 2.06836 3.46307 3.46075 3.46332 4.38195 2.06886 2.06619 2.06633 2.06883 2.06604 2.06620 2.06641 2.06593 2.06865 2.05055 2.05261 2.12594 2.04852 2.10871 2.11165 2.11033 2.06113 2.07860 2.09549 2.10907 2.09202 2.08522 2.10594 2.04848 2.60941 2.13854 1.90251 1.88278 1.96923 1.85542 1.93490 1.91482 1.99221 2.22972 2.06125 2.18350 2.10663 1.99304 1.92658 1.92492 1.98607 1.86012 1.88028 1.88081 1.93777 1.92723 1.95748 1.86026 1.89011 1.88753 1.84444 1.84711 1.95822 1.84751 1.98368 1.97166 1.91991 1.90947 1.91081 1.91166 1.91194 1.89990 1.91566 1.91086 1.91102 1.91246 1.91123 1.90252 1.91022 1.90948 1.91848 1.90198 1.91151 1.91205 2.75496 2.08316 2.09643 2.10360 2.12149 2.07639 2.08530 3.16431 3.29810 3.16245 3.14929 -3.12453 0.03077 0.01321 -3.11467 1.04703 3.05473 -1.11050 -2.09059 -0.08289 2.03507 -0.00353 3.13777 3.13425 -0.00763 3.13221 -0.01666 -0.02271 3.11160 -1.27826 1.87666 1.69381 -1.44032 0.00993 -3.13366 -3.13908 0.00052 3.13964 0.00005 -0.00031 -3.13990 3.14035 -0.00095 -0.00288 3.13901 0.18283 -1.24682 0.79225 2.92528 -0.84856 2.28928 -2.98807 0.14976 1.25112 -1.89423 0.01562 -3.12051 -3.12986 0.01719 -2.04983 2.18245 0.06658 1.08662 -0.96429 -3.08016 -2.11899 2.10474 -0.00178 1.02749 -1.03196 -3.13847 0.97446 -1.12621 3.07630 -0.98024 -3.08090 1.12161 -3.13792 1.04460 -1.03608 -0.95798 -3.05785 1.14048 0.99643 -1.10344 3.09489 -3.11277 1.07054 -1.01431 -1.11601 3.08431 0.98405 -3.06855 1.13176 -0.96850 1.03319 -1.04968 3.13325 1.59618 -2.59560 -0.49009 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 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0.00013 0.00014 0.00007 0.00006 0.00008 -0.00003 -0.00002 0.00003 0.00004 0.00003 0.00002 0.00000 -0.00001 -0.00007 -0.00005 -0.00005 -0.00001 -0.00003 0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00001 -0.00005 0.00001 0.00000 0.00002 0.00001 0.00013 0.00006 0.00001 0.00006 -0.00008 -0.00007 -0.00007 -0.00006 -0.00007 -0.00005 0.00002 -0.00009 0.00003 -0.00008 -0.00011 -0.00011 -0.00011 -0.00001 -0.00001 -0.00001 0.00018 0.00018 0.00017 0.00009 0.00008 0.00008 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00007 0.00008 0.00007 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00007 0.00008 0.00007 -0.00004 -0.00004 -0.00005 -0.00003 -0.00002 -0.00003 -0.00008 -0.00008 -0.00008 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00016 0.00025 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00000 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-0.00007 -0.00006 -0.00002 -0.00005 -0.00001 -0.00002 0.00002 -0.00009 -0.00015 -0.00005 -0.00010 -0.00014 -0.00013 -0.00015 -0.00008 -0.00008 -0.00009 0.00013 0.00013 0.00012 0.00008 0.00008 0.00007 0.00030 0.00030 0.00030 0.00029 0.00030 0.00029 0.00031 0.00031 0.00031 -0.00025 -0.00025 -0.00025 -0.00021 -0.00021 -0.00021 -0.00017 -0.00017 -0.00017 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00010 -0.00010 -0.00009 -0.00017 -0.00020 -0.00016 2.68917 2.86654 2.63723 2.67100 2.67577 2.05091 2.62418 2.05228 2.64320 2.64240 2.35536 4.66005 4.13947 3.47338 2.07188 2.07515 2.85855 2.06032 2.53584 2.85141 2.85455 2.07693 2.07526 2.06438 2.07605 2.07635 2.06836 3.46310 3.46074 3.46332 4.38198 2.06887 2.06619 2.06633 2.06882 2.06604 2.06620 2.06641 2.06593 2.06865 2.05055 2.05261 2.12595 2.04852 2.10871 2.11166 2.11028 2.06117 2.07860 2.09549 2.10907 2.09201 2.08523 2.10594 2.04836 2.60975 2.13837 1.90250 1.88280 1.96925 1.85540 1.93489 1.91482 1.99220 2.22974 2.06124 2.18350 2.10664 1.99304 1.92657 1.92493 1.98608 1.86011 1.88028 1.88082 1.93777 1.92723 1.95747 1.86027 1.89011 1.88754 1.84444 1.84715 1.95813 1.84750 1.98373 1.97167 1.91993 1.90944 1.91083 1.91167 1.91192 1.89991 1.91563 1.91086 1.91104 1.91247 1.91123 1.90252 1.91021 1.90948 1.91848 1.90198 1.91152 1.91205 2.75512 2.08317 2.09643 2.10359 2.12149 2.07638 2.08531 3.16435 3.29828 3.16242 3.14934 -3.12453 0.03074 0.01323 -3.11469 1.04712 3.05479 -1.11041 -2.09051 -0.08283 2.03515 -0.00354 3.13778 3.13425 -0.00762 3.13224 -0.01668 -0.02265 3.11162 -1.27832 1.87656 1.69370 -1.44044 0.00993 -3.13361 -3.13912 0.00052 3.13963 0.00000 -0.00031 -3.13994 3.14037 -0.00095 -0.00288 3.13900 0.18300 -1.24687 0.79212 2.92522 -0.84862 2.28925 -2.98812 0.14975 1.25110 -1.89421 0.01553 -3.12065 -3.12991 0.01709 -2.04996 2.18232 0.06644 1.08653 -0.96437 -3.08025 -2.11887 2.10487 -0.00165 1.02757 -1.03188 -3.13840 0.97476 -1.12590 3.07660 -0.97994 -3.08060 1.12190 -3.13761 1.04491 -1.03577 -0.95823 -3.05811 1.14023 0.99622 -1.10366 3.09468 -3.11294 1.07037 -1.01449 -1.11604 3.08429 0.98403 -3.06859 1.13174 -0.96852 1.03309 -1.04977 3.13315 1.59602 -2.59580 -0.49025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.000682 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.260526e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 2 9 39 3 7 5 37 6 37 39 8 36 36 41 10 11 12 13 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 1.4231 1.5169 1.3956 1.4135 1.4159 1.0853 1.3887 1.086 1.3987 1.3983 1.2464 2.4661 2.1904 1.8381 1.0964 1.0981 1.5127 1.0903 1.3419 1.5089 1.5106 1.0991 1.0982 1.0924 1.0986 1.0988 1.0945 1.8326 1.8313 1.8327 2.3188 1.0948 1.0934 1.0935 1.0948 1.0933 1.0934 1.0935 1.0932 1.0947 1.0851 1.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 1 1 3 2 2 5 6 6 37 2 7 36 1 1 1 10 10 11 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 7 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 7 8 8 9 9 9 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 37 37 37 39 39 39 9 39 39 3 7 7 5 37 37 37 39 39 36 41 41 10 11 12 11 12 12 13 14 14 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 23 4 38 38 4 40 40 121.8076 117.3717 120.8204 120.9887 120.9128 118.094 119.0948 120.0629 120.841 119.8642 119.4741 120.6616 117.369 149.5083 122.5292 109.006 107.8752 112.8284 106.3076 110.8616 109.7111 114.1453 127.7536 118.1007 125.1054 120.701 114.1929 110.3846 110.2898 113.7937 106.577 107.7324 107.7623 111.0263 110.4222 112.1553 106.5853 108.2953 108.1476 105.6789 105.8316 112.1975 105.8545 113.6564 112.9679 110.0028 109.4046 109.4811 109.5303 109.5463 108.8561 109.7593 109.4842 109.4936 109.5758 109.5053 109.0066 109.4478 109.4052 109.9207 108.9752 109.5215 109.5527 157.8474 119.3564 120.1163 120.5271 121.5527 118.9684 119.479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 A72 A73 2 8 2 7 36 7 8 23 8 10 38 10 -1 -1 -2 181.3015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 188.9675 181.1952 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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 3 1 3 2 2 5 5 6 6 39 39 6 6 37 37 2 41 41 41 1 1 10 10 11 11 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 24 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 8 8 37 37 37 37 37 37 37 37 39 39 39 39 36 23 23 23 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 36 36 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 36 36 41 41 4 38 4 38 3 38 3 38 1 40 1 40 23 24 28 32 13 14 13 14 13 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 7 7 -179.0226 1.7629 0.7569 -178.4576 59.9903 175.0229 -63.6272 -119.7817 -4.7491 116.6008 -0.2022 179.7812 179.5795 -0.437 179.4626 -0.9547 -1.3014 178.2813 -73.2389 107.5245 97.048 -82.5245 0.5689 -179.5454 -179.8558 0.0299 179.888 0.0027 -0.0179 -179.9032 179.9289 -0.0544 -0.1648 179.8519 10.4756 -71.4378 45.3925 167.6063 -48.6188 131.1659 -171.2039 8.5807 71.6841 -108.5313 0.8952 -178.792 -179.3276 0.9852 -117.4466 125.0449 3.8149 62.2586 -55.2499 -176.48 -121.4095 120.5928 -0.1017 58.871 -59.1267 -179.8212 55.8322 -64.527 176.2592 -56.1634 -176.5226 64.2636 -179.7898 59.8511 -59.3627 -54.8884 -175.2022 65.3446 57.0911 -63.2227 177.3241 -178.3488 61.3374 -58.1158 -63.9427 176.7178 56.3817 -175.8152 64.8453 -55.4908 59.1973 -60.1421 179.5218 91.4546 -148.717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 2 3 4 7 8 9 12 14 15 19 24 28 32 37 39 5 6 10 11 13 16 17 18 20 21 22 25 26 27 29 30 31 33 34 35 38 40 23 6-31G* 41 LANL2DZ D 1 1.0 4.2800000000e-01 1.0000000000e+00 36 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 15 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 41 41 41 1.00e+00 60 F Grimme-D3 -0.0495637217 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500.01551099999995 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6.279692 7.954381 7.887891 8.803398 7.713973 6.741361 6.242889 7.415103 6.083740 8.818666 9.390927 8.529588 9.579498 2.425861 3.878483 4.065680 4.153350 4.742998 1.093300 1.787709 0.000000 7.465200 6.941119 7.680392 9.208475 7.551188 10.163691 5.987337 5.314423 7.129389 6.135061 7.870379 7.531325 8.513450 7.069119 5.886510 5.274662 6.381649 5.368774 8.031842 8.455708 7.673074 8.918973 2.426051 3.146765 3.409517 2.972611 4.156986 1.093389 1.787004 1.780291 0.000000 5.619251 5.546620 6.141118 6.808916 6.409933 7.526735 5.405972 5.579586 5.534864 4.573163 5.917873 6.646222 7.573065 6.836908 6.011048 6.042385 6.658171 5.018333 8.248951 8.763912 8.360139 8.912496 1.832712 2.923986 3.078195 3.881983 3.141341 2.923446 3.081806 3.131354 3.882540 0.000000 4.943348 5.111099 5.768144 6.096650 6.212045 6.757839 5.188812 5.562453 4.822789 3.917514 5.062482 6.062273 6.956378 6.397692 5.702853 5.924634 6.341455 4.655637 7.870476 8.370103 8.118028 8.468918 2.426739 3.137971 3.400101 4.148966 2.962313 3.881282 4.075964 4.146245 4.745716 1.093496 0.000000 5.699232 5.426125 5.780396 6.591458 5.928075 7.289759 5.348844 5.573476 5.894410 5.032949 6.354444 7.030642 7.878406 7.318049 6.626023 6.579439 7.381142 5.691652 8.705202 9.323692 8.759712 9.296675 2.425983 3.881934 4.078176 4.744987 4.150970 3.145197 3.419656 2.960170 4.152165 1.093243 1.779984 0.000000 6.631163 6.627775 7.220557 7.784867 7.486708 8.444690 6.476165 6.592178 6.452320 5.461925 6.742703 7.559511 8.517305 7.684257 6.743588 6.782950 7.272135 5.731929 9.090070 9.523060 9.208426 9.804854 2.433986 3.078773 2.831279 4.077517 3.406296 3.070966 2.827523 3.381497 4.075374 1.094682 1.787195 1.787331 0.000000 3.937981 3.361083 4.281758 5.796383 4.372453 6.819257 2.466074 2.190379 3.830500 3.042615 4.747841 4.310887 5.181939 4.257773 3.657301 3.322484 4.613067 3.118487 5.427384 6.148654 5.285379 6.066778 2.318827 3.456325 4.426157 3.589634 3.586306 3.484061 4.444822 3.639805 3.610656 3.471660 3.603735 3.611688 4.437037 0.000000 2.841913 2.427496 1.388657 1.398724 2.156732 2.156077 3.702887 4.880467 4.358766 4.826829 4.805472 5.146277 5.026858 6.261433 6.977198 7.213337 7.987014 6.622775 7.217816 8.189034 7.496520 6.994348 7.027205 8.154268 8.988204 8.629295 7.746528 8.334598 9.150559 8.056875 8.794692 6.751750 6.234202 6.363705 7.781955 5.432926 0.000000 3.926999 3.413172 2.148943 2.162352 2.489511 2.490688 4.573557 5.677445 5.443825 5.891634 5.867253 6.199626 6.023620 7.299114 8.019094 8.201888 9.042772 7.670275 8.196649 9.191142 8.425331 7.926654 7.805070 9.047163 9.846323 9.544867 8.693854 8.992693 9.803606 8.605725 9.483905 7.431196 6.974691 6.917277 8.436706 6.259087 1.085106 0.000000 1.395557 2.408065 2.792599 1.398304 3.877684 2.151529 3.717167 4.926541 2.533341 3.232316 2.575228 3.580803 3.541434 4.861942 5.617065 6.186331 6.462092 5.193337 5.984647 6.767598 6.567334 5.816005 6.517323 7.136741 7.969441 7.628257 6.455776 8.162571 8.869574 8.199371 8.605018 6.277063 5.478918 6.279566 7.236975 5.160491 2.430331 3.414740 0.000000 2.143764 3.396633 3.878664 2.151722 4.963817 2.467179 4.605273 5.760275 2.721739 3.468033 2.302047 3.784783 3.716333 5.083037 5.841834 6.564118 6.551524 5.390607 6.205421 6.855221 6.930345 6.019334 6.988325 7.379610 8.155960 7.904327 6.576683 8.719897 9.345551 8.851383 9.183006 6.660606 5.748420 6.785970 7.535329 5.848662 3.408677 4.304441 1.086193 0.000000 5.250560 4.349496 5.111879 7.082457 4.849074 8.158287 2.979984 1.838060 5.172728 4.988110 6.244385 4.566298 4.985946 4.063330 4.081255 3.261206 4.934499 4.516626 4.217919 5.086375 3.457863 4.669962 5.599542 6.295991 7.328801 5.871964 6.416306 6.163906 7.215135 6.221227 5.719502 6.992263 7.112571 7.033500 7.915300 3.536394 6.460972 7.176187 6.564827 7.355076 0.000000 0.2224134 0.1748414 0.1375627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 351 351 351 351 351 MxSgAt= 41 MxSgA2= 41. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 353 353 353 353 353 MxSgAt= 41 MxSgA2= 41. 1 -2.25008433e+00 -2.15641273e+00 1.35866277e-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 6 6 6 6 1 1 6 6 6 1 1 6 1 6 6 1 1 1 6 1 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 79 6 1 6 1 35 -0.000870398 0.000025628 0.000422346 -0.003124950 -0.001836072 -0.002332953 0.000357078 -0.000030737 0.001528669 -0.000561545 0.001400178 -0.000667005 0.001392245 -0.000248735 0.000091503 0.000348645 -0.000479846 0.000302603 0.010652412 -0.003933956 0.001579593 -0.004305728 0.004424073 -0.000077131 0.001106694 0.000956068 -0.001665111 -0.000659985 -0.000076661 0.000079567 0.000720964 0.000241163 0.000179118 0.001327830 0.001563778 0.000521657 -0.001723454 -0.000726811 0.001294277 -0.000649229 -0.001620803 0.000258609 0.000969065 0.001429704 0.000275842 -0.000096325 -0.000289524 0.000163992 0.000135051 -0.000419876 -0.001188696 -0.000218315 -0.000249515 0.000199343 -0.000420426 -0.000337828 -0.000828105 0.000306368 0.000905083 0.000344404 0.001154071 0.000003616 0.001395894 -0.000527639 0.000054245 0.000407850 -0.000108678 -0.000912070 0.000204018 -0.000429734 -0.000155848 0.001135373 -0.000623071 -0.000064048 0.000665582 -0.000304619 0.000180995 0.000485378 -0.000108545 -0.000071931 -0.000123287 -0.000072943 0.000832872 0.000131650 0.000427963 0.000334852 -0.000282501 0.000238627 -0.000255110 0.000206594 0.000084389 -0.000307748 0.000057766 -0.000148650 0.000080664 -0.001184507 0.000279858 0.000350054 0.000434911 -0.000235669 0.000294186 0.000553601 0.000143872 0.000548590 -0.000204088 -0.000570138 -0.001283983 -0.002051668 -0.001060731 0.000484435 -0.000054732 0.000168442 0.000182894 -0.000111010 -0.000265185 -0.000585947 -0.000280097 -0.000028229 -0.000078571 -0.000078860 -0.002699389 -0.000327457 -0.001790391 0.010652412 0.001432661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1113.13463734460 -1113.13463764166 -0.000000297055 -1113.13463764361 -0.000000001955 -1113.13463764607 -0.000000002459 -1113.13463764643 -0.000000000360 -1113.13463764650 -0.000000000076 -1113.13463765 6 1.009198622947e+03 -5.930823769106e+03 2.114288190096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1606898380. IVT= 401572 IEndB= 401572 NGot= 5242880000 MDV= 3658731089 LenX= 3658731089 LenY= 3658603912 Requested convergence on RMS density matrix=1.00D-08 within 100 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= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT28672.300S 2022-03-30T14:22:00.000 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 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Br 0.195794 -0.039720 -0.122759 -0.102100 0.189933 0.171998 0.382549 -0.434031 -0.405773 0.183365 0.175986 -0.169482 0.132512 0.186099 -0.533808 0.165135 0.169446 0.173937 -0.515884 0.159614 0.159881 0.158489 0.668149 -0.655956 0.213487 0.224782 0.223803 -0.657085 0.214222 0.224946 0.225269 -0.657722 0.224540 0.224536 0.214577 -0.004056 -0.146936 0.170454 -0.212122 0.166012 0.057919 1.00000 -10.22560 -10.22009 -10.21276 -10.21173 -10.21070 -10.21015 -10.21007 -10.20491 -10.20047 -10.18653 -10.18257 -10.17800 -6.62544 -4.78672 -4.78668 -4.78531 -4.19998 -2.39055 -2.36914 -2.36507 -0.90241 -0.86920 -0.82965 -0.81644 -0.81024 -0.79648 -0.76686 -0.73542 -0.72991 -0.72958 -0.70077 -0.66877 -0.65073 -0.61969 -0.58883 -0.56433 -0.53091 -0.51719 -0.50284 -0.49727 -0.48677 -0.47187 -0.46473 -0.46449 -0.45958 -0.45616 -0.44947 -0.44440 -0.43806 -0.43763 -0.42985 -0.42320 -0.41408 -0.40499 -0.40269 -0.39331 -0.38743 -0.38387 -0.38117 -0.38053 -0.37448 -0.37152 -0.36496 -0.35815 -0.34891 -0.34529 -0.33896 -0.33722 -0.32327 -0.29691 -0.29544 -0.27920 -0.26961 -0.24509 -0.11624 -0.04041 -0.03216 -0.02776 -0.02685 -0.02308 -0.01167 0.00099 0.01806 0.02476 0.04358 0.04435 0.06236 0.07981 0.08531 0.08873 0.09127 0.09920 0.10380 0.10781 0.11693 0.12083 0.12667 0.13433 0.13677 0.14484 0.14651 0.14903 0.15747 0.15970 0.16563 0.16867 0.17017 0.17471 0.17751 0.18191 0.18440 0.19317 0.19619 0.20411 0.20842 0.21959 0.22831 0.23686 0.24706 0.25658 0.26652 0.27391 0.28132 0.29441 0.29809 0.31650 0.32449 0.32636 0.34050 0.36835 0.38548 0.38650 0.39430 0.43938 0.44981 0.45747 0.46305 0.47053 0.48362 0.48692 0.50380 0.50947 0.51378 0.51833 0.52387 0.52607 0.53336 0.54382 0.54947 0.55865 0.56255 0.56535 0.57467 0.58618 0.59013 0.60173 0.60278 0.60627 0.61430 0.62075 0.62663 0.63072 0.63446 0.64331 0.65025 0.66123 0.66687 0.67589 0.67931 0.68752 0.69616 0.71358 0.71931 0.72988 0.73519 0.73766 0.74286 0.75506 0.76549 0.77342 0.78374 0.78496 0.79987 0.80002 0.80687 0.81596 0.82339 0.82587 0.83411 0.84213 0.85184 0.85913 0.86034 0.86776 0.87332 0.88450 0.88738 0.88918 0.89268 0.90054 0.90288 0.91221 0.91716 0.92377 0.92791 0.93675 0.94040 0.94986 0.95348 0.95993 0.97220 0.98423 0.99218 1.00417 1.01072 1.01463 1.03661 1.04690 1.05543 1.07878 1.08852 1.09526 1.11487 1.16129 1.17519 1.18904 1.19713 1.22194 1.22459 1.23432 1.25699 1.26961 1.28682 1.31298 1.32147 1.33134 1.35078 1.37319 1.38285 1.40029 1.41304 1.41471 1.43660 1.44812 1.45709 1.47078 1.48262 1.49479 1.51383 1.54959 1.61284 1.61526 1.66019 1.67380 1.67735 1.69427 1.71549 1.75108 1.77101 1.77436 1.79051 1.79408 1.79846 1.81056 1.83900 1.85326 1.85638 1.86477 1.86649 1.90093 1.91647 1.92415 1.93835 1.97505 1.99418 2.00961 2.02166 2.03451 2.07393 2.07657 2.08418 2.10321 2.11301 2.11708 2.16756 2.19724 2.20164 2.20400 2.21177 2.21742 2.22637 2.23247 2.23504 2.23546 2.25293 2.25507 2.26232 2.26510 2.27812 2.29114 2.32616 2.33383 2.38668 2.41629 2.42459 2.47643 2.50312 2.51423 2.56010 2.57406 2.60438 2.61855 2.66718 2.66888 2.70731 2.71636 2.74713 2.76968 2.82144 2.86416 2.88849 3.03935 3.13720 3.24969 3.45821 19.87336 43.64517 43.68143 43.79931 87.84951 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 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Br 0.199811 -0.040778 -0.123184 -0.101349 0.186750 0.172143 0.389058 -0.447229 -0.415485 0.192609 0.176692 -0.166616 0.133878 0.190068 -0.538391 0.181410 0.169172 0.177971 -0.516653 0.159412 0.163111 0.159996 0.673459 -0.657603 0.214533 0.225279 0.223003 -0.659688 0.214305 0.225905 0.227617 -0.658732 0.224791 0.226774 0.214750 -0.037865 -0.145561 0.170939 -0.212431 0.165697 0.062432 1.00000 -1.93339354e+00 -1.61316851e+00 2.07369476e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9142 -4.1003 0.0527 6.4003 -94.1038 -123.0214 -129.2304 4.1385 -8.0500 -4.2101 21.3480 -7.5695 -13.7785 4.1385 -8.0500 -4.2101 -18.3478 -110.2294 226.2592 -21.7814 -122.8309 93.9779 -0.4870 -37.7845 66.8377 29.1663 -4222.5629 -3285.2477 -2122.5631 -261.1380 194.5010 -207.2606 196.7819 241.9339 201.8739 -1219.1676 -1106.2504 -853.3774 96.8869 58.3011 -136.7779 0 -1113.1346376 9.49E-9 5.824E-6 15.8717523,-5.6277619,-10.2439904,3.07686,-5.9849635,-3.1300877 C01 [X(C16H22Au1Br1P1)] -2.0300321 -1.8274486 0.6678424 -0.000005092 0.000003685 0.000004066 0.000010498 -0.000010745 -0.000008633 -0.000004818 0.000000107 0.000009985 -0.000003363 0.000007885 -0.000004007 0.000005183 0.000005567 0.000001547 0.000001367 -0.000002801 0.000000283 0.000017538 -0.000001447 0.000013218 -0.000002629 0.000024501 -0.000019752 0.000011694 0.000003089 0.000001271 -0.000004478 -0.000001149 0.000001616 -0.000002849 -0.000001150 0.000004710 0.000000267 0.000000107 0.000004460 -0.000007375 -0.000004174 0.000004046 -0.000000393 0.000001022 -0.000002745 -0.000000870 -0.000002485 -0.000003930 0.000001215 0.000001734 0.000003829 0.000000055 -0.000002179 0.000001271 -0.000000655 -0.000003133 0.000001205 -0.000002846 0.000000563 0.000002049 0.000000130 0.000001342 0.000007575 0.000002942 -0.000000943 0.000010446 -0.000003120 -0.000000803 0.000006188 -0.000006001 -0.000018796 -0.000008769 0.000005952 0.000007831 -0.000003082 -0.000001689 -0.000004317 0.000002712 -0.000002652 -0.000003627 -0.000003108 -0.000007155 -0.000001756 -0.000000112 -0.000003007 0.000002068 0.000002419 0.000005380 0.000001305 -0.000004828 0.000000605 0.000001025 -0.000007359 -0.000000056 -0.000002955 -0.000007193 -0.000007515 -0.000005336 -0.000008575 0.000002460 -0.000000227 -0.000003454 -0.000000097 0.000000266 -0.000002230 -0.000001724 -0.000001111 -0.000007286 0.000008069 -0.000003012 0.000008388 0.000000183 0.000001103 0.000005613 0.000004306 0.000005560 -0.000000921 -0.000000903 0.000000837 -0.000004019 -0.000002066 -0.000001803 0.000001857 -0.000006492 0.000004350 0.000001249 500.01551099999995 AuxInfo=1/0/N:15,19,4,37,39,3,12,9,7,8,14,1,2,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.3,12.3,13.3;;/rA:41nC3C3C3C3HHC2C3CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8;/rC:2.5329,-.0498,-.0905;2.0195,-.2904,-1.3957;2.6597,-1.1936,-2.2745;4.3353,-1.6112,-.5989;2.2367,-1.3606,-3.2599;5.2402,-2.1193,-.279;.8613,.381,-1.857;-.163,.9448,-2.2887;1.8486,.8988,.8754;.8304,.5403,1.0669;2.3802,.8443,1.8348;1.8325,2.3285,.3816;2.7994,2.6903,.0311;.7865,3.1675,.3282;-.614,2.8384,.7831;-1.3129,2.8868,-.0638;-.9597,3.5784,1.5172;-.709,1.8492,1.2368;.9459,4.5645,-.2239;.6647,5.3184,.5241;.2808,4.7144,-1.0856;1.9722,4.7664,-.5463;-2.7799,-1.4172,.5007;-3.2324,-.3931,1.9516;-3.9239,-.9436,2.5976;-3.7078,.5305,1.6102;-2.3299,-.1389,2.5142;-4.3643,-1.875,-.2954;-5.0198,-2.3587,.436;-4.1711,-2.5611,-1.1243;-4.8509,-.976,-.6834;-2.0937,-2.974,1.1821;-1.178,-2.7555,1.7384;-1.8568,-3.6563,.3615;-2.824,-3.4429,1.8493;-1.3074,-.324,-.9182;3.8187,-1.8472,-1.8772;4.3151,-2.5351,-2.5538;3.6969,-.7268,.276;4.1133,-.5596,1.2652;-.9345,2.3078,-3.2508;/R:/0/N:15,19,24,28,32,4,37,39,3,12,9,7,14,1,2,8,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,15.3,16.3,17.2,19.4 Gaussian 09 GINC-KIMIK6005 ACATAFFO opt freq EM64L-G09RevD.01 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500.01551099999995 AuxInfo=1/0/N:15,19,4,37,39,3,12,9,7,8,14,1,2,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.3,12.3,13.3;;/rA:41nC3C3C3C3HHC2C3CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8;/rC:2.5329,-.0498,-.0905;2.0195,-.2904,-1.3957;2.6597,-1.1936,-2.2745;4.3353,-1.6112,-.5989;2.2367,-1.3606,-3.2599;5.2402,-2.1193,-.279;.8613,.381,-1.857;-.163,.9448,-2.2887;1.8486,.8988,.8754;.8304,.5403,1.0669;2.3802,.8443,1.8348;1.8325,2.3285,.3816;2.7994,2.6903,.0311;.7865,3.1675,.3282;-.614,2.8384,.7831;-1.3129,2.8868,-.0638;-.9597,3.5784,1.5172;-.709,1.8492,1.2368;.9459,4.5645,-.2239;.6647,5.3184,.5241;.2808,4.7144,-1.0856;1.9722,4.7664,-.5463;-2.7799,-1.4172,.5007;-3.2324,-.3931,1.9516;-3.9239,-.9436,2.5976;-3.7078,.5305,1.6102;-2.3299,-.1389,2.5142;-4.3643,-1.875,-.2954;-5.0198,-2.3587,.436;-4.1711,-2.5611,-1.1243;-4.8509,-.976,-.6834;-2.0937,-2.974,1.1821;-1.178,-2.7555,1.7384;-1.8568,-3.6563,.3615;-2.824,-3.4429,1.8493;-1.3074,-.324,-.9182;3.8187,-1.8472,-1.8772;4.3151,-2.5351,-2.5538;3.6969,-.7268,.276;4.1133,-.5596,1.2652;-.9345,2.3078,-3.2508;/R:/0/N:15,19,24,28,32,4,37,39,3,12,9,7,14,1,2,8,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,15.3,16.3,17.2,19.4 opt freq Redundant internal coordinates found in file. 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 12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 79 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 3 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "AC01-Br-TS1-3-6endo_less2.chk" Berny optimization. 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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 2 9 39 3 7 5 37 6 37 39 8 36 36 41 10 11 12 13 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 1.4231 1.5169 1.3956 1.4135 1.4159 1.0853 1.3887 1.086 1.3987 1.3983 1.2464 2.4661 2.1904 1.8381 1.0964 1.0981 1.5127 1.0903 1.3419 1.5089 1.5106 1.0991 1.0982 1.0924 1.0986 1.0988 1.0945 1.8326 1.8313 1.8327 2.3188 1.0948 1.0934 1.0935 1.0948 1.0933 1.0934 1.0935 1.0932 1.0947 1.0851 1.0862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 9 1 1 3 2 2 5 6 6 37 2 7 36 1 1 1 10 10 11 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 7 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 7 8 8 9 9 9 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 37 37 37 39 39 39 9 39 39 3 7 7 5 37 37 37 39 39 36 41 41 10 11 12 11 12 12 13 14 14 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 23 4 38 38 4 40 40 121.8076 117.3717 120.8204 120.9887 120.9128 118.094 119.0948 120.0629 120.841 119.8642 119.4741 120.6616 117.369 149.5083 122.5292 109.006 107.8752 112.8284 106.3076 110.8616 109.7111 114.1453 127.7536 118.1007 125.1054 120.701 114.1929 110.3846 110.2898 113.7937 106.577 107.7324 107.7623 111.0263 110.4222 112.1553 106.5853 108.2953 108.1476 105.6789 105.8316 112.1975 105.8545 113.6564 112.9679 110.0028 109.4046 109.4811 109.5303 109.5463 108.8561 109.7593 109.4842 109.4936 109.5758 109.5053 109.0066 109.4478 109.4052 109.9207 108.9752 109.5215 109.5527 157.8474 119.3564 120.1163 120.5271 121.5527 118.9684 119.479 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 A73 A74 2 8 2 8 7 36 7 36 8 23 8 23 10 38 10 38 -1 -1 -2 -2 181.3015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 188.9675 181.1952 180.4413 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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 3 1 3 2 2 5 5 6 6 39 39 6 6 37 37 2 41 41 41 1 1 10 10 11 11 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 24 28 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 8 8 37 37 37 37 37 37 37 37 39 39 39 39 36 23 23 23 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 36 36 36 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 36 36 41 41 4 38 4 38 3 38 3 38 1 40 1 40 23 24 28 32 13 14 13 14 13 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 7 7 7 -179.0226 1.7629 0.7569 -178.4576 59.9903 175.0229 -63.6272 -119.7817 -4.7491 116.6008 -0.2022 179.7812 179.5795 -0.437 179.4626 -0.9547 -1.3014 178.2813 -73.2389 107.5245 97.048 -82.5245 0.5689 -179.5454 -179.8558 0.0299 179.888 0.0027 -0.0179 -179.9032 179.9289 -0.0544 -0.1648 179.8519 10.4756 -71.4378 45.3925 167.6063 -48.6188 131.1659 -171.2039 8.5807 71.6841 -108.5313 0.8952 -178.792 -179.3276 0.9852 -117.4466 125.0449 3.8149 62.2586 -55.2499 -176.48 -121.4095 120.5928 -0.1017 58.871 -59.1267 -179.8212 55.8322 -64.527 176.2592 -56.1634 -176.5226 64.2636 -179.7898 59.8511 -59.3627 -54.8884 -175.2022 65.3446 57.0911 -63.2227 177.3241 -178.3488 61.3374 -58.1158 -63.9427 176.7178 56.3817 -175.8152 64.8453 -55.4908 59.1973 -60.1421 179.5218 91.4546 -148.717 -28.0801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00153 0.00165 0.00220 0.00224 0.00250 0.00341 0.00496 0.00548 0.00737 0.01115 0.01171 0.01542 0.01572 0.01739 0.01759 0.02101 0.02184 0.02240 0.02404 0.02456 0.02570 0.02630 0.02674 0.02820 0.03243 0.03438 0.04004 0.04082 0.04095 0.04203 0.04264 0.04321 0.04480 0.04597 0.04741 0.05175 0.05817 0.05854 0.06099 0.06263 0.06583 0.06994 0.07695 0.08375 0.08643 0.09339 0.10680 0.11288 0.11496 0.11535 0.11722 0.11787 0.12109 0.12350 0.12427 0.12527 0.12671 0.12746 0.12802 0.12908 0.12919 0.13902 0.14438 0.14825 0.15021 0.15168 0.15254 0.15403 0.15575 0.17590 0.18160 0.19152 0.19241 0.19327 0.21018 0.21801 0.21887 0.21923 0.22421 0.24706 0.27470 0.28404 0.30053 0.31682 0.32480 0.32876 0.32892 0.32983 0.33616 0.33822 0.34021 0.34279 0.34362 0.34382 0.34442 0.34613 0.34638 0.34684 0.34777 0.34819 0.35128 0.35195 0.35275 0.35313 0.36307 0.36445 0.36476 0.36675 0.39996 0.42618 0.44188 0.45586 0.46759 0.51018 0.63324 0.80829 0.84980 Angle between quadratic step and forces= 70.27 degrees. 1 2 0.00049193 0.00000028 0.00000013 0.00000002 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 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 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 2.68918 2.86655 2.63722 2.67103 2.67573 2.05091 2.62418 2.05228 2.64320 2.64241 2.35538 4.66020 4.13922 3.47343 2.07187 2.07515 2.85856 2.06033 2.53584 2.85142 2.85456 2.07694 2.07526 2.06438 2.07605 2.07636 2.06836 3.46307 3.46075 3.46332 4.38195 2.06886 2.06619 2.06633 2.06883 2.06604 2.06620 2.06641 2.06593 2.06865 2.05055 2.05261 2.12594 2.04852 2.10871 2.11165 2.11033 2.06113 2.07860 2.09549 2.10907 2.09202 2.08522 2.10594 2.04848 2.60941 2.13854 1.90251 1.88278 1.96923 1.85542 1.93490 1.91482 1.99221 2.22972 2.06125 2.18350 2.10663 1.99304 1.92658 1.92492 1.98607 1.86012 1.88028 1.88081 1.93777 1.92723 1.95748 1.86026 1.89011 1.88753 1.84444 1.84711 1.95822 1.84751 1.98368 1.97166 1.91991 1.90947 1.91081 1.91166 1.91194 1.89990 1.91566 1.91086 1.91102 1.91246 1.91123 1.90252 1.91022 1.90948 1.91848 1.90198 1.91151 1.91205 2.75496 2.08316 2.09643 2.10360 2.12149 2.07639 2.08530 3.16431 3.29810 3.16245 3.14929 -3.12453 0.03077 0.01321 -3.11467 1.04703 3.05473 -1.11050 -2.09059 -0.08289 2.03507 -0.00353 3.13777 3.13425 -0.00763 3.13221 -0.01666 -0.02271 3.11160 -1.27826 1.87666 1.69381 -1.44032 0.00993 -3.13366 -3.13908 0.00052 3.13964 0.00005 -0.00031 -3.13990 3.14035 -0.00095 -0.00288 3.13901 0.18283 -1.24682 0.79225 2.92528 -0.84856 2.28928 -2.98807 0.14976 1.25112 -1.89423 0.01562 -3.12051 -3.12986 0.01719 -2.04983 2.18245 0.06658 1.08662 -0.96429 -3.08016 -2.11899 2.10474 -0.00178 1.02749 -1.03196 -3.13847 0.97446 -1.12621 3.07630 -0.98024 -3.08090 1.12161 -3.13792 1.04460 -1.03608 -0.95798 -3.05785 1.14048 0.99643 -1.10344 3.09489 -3.11277 1.07054 -1.01431 -1.11601 3.08431 0.98405 -3.06855 1.13176 -0.96850 1.03319 -1.04968 3.13325 1.59618 -2.59560 -0.49009 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00006 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00027 0.00067 -0.00022 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00006 0.00006 -0.00022 -0.00009 0.00008 0.00022 0.00003 -0.00006 0.00008 -0.00001 -0.00004 0.00000 -0.00012 0.00003 0.00009 0.00001 0.00002 -0.00003 0.00002 0.00003 -0.00006 0.00000 0.00003 -0.00001 0.00053 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00019 0.00058 -0.00003 0.00018 -0.00001 -0.00006 0.00002 -0.00003 0.00015 0.00014 0.00017 0.00012 0.00011 0.00013 0.00000 0.00002 0.00004 0.00006 0.00006 -0.00003 0.00010 0.00002 -0.00009 -0.00014 -0.00003 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-0.00012 -0.00011 -0.00011 0.00050 0.00049 0.00047 0.00040 0.00039 0.00037 0.00044 0.00047 0.00046 0.00054 0.00057 0.00056 0.00036 0.00039 0.00038 0.00011 0.00015 0.00011 0.00011 0.00016 0.00012 0.00038 0.00042 0.00038 0.00020 0.00017 0.00021 0.00028 0.00026 0.00029 0.00010 0.00008 0.00011 -0.00080 -0.00098 -0.00087 2.68915 2.86655 2.63722 2.67098 2.67583 2.05091 2.62419 2.05229 2.64318 2.64240 2.35535 4.65969 4.13973 3.47331 2.07188 2.07515 2.85854 2.06031 2.53584 2.85140 2.85455 2.07693 2.07526 2.06438 2.07606 2.07634 2.06835 3.46313 3.46073 3.46329 4.38197 2.06888 2.06619 2.06632 2.06882 2.06605 2.06620 2.06642 2.06592 2.06865 2.05055 2.05261 2.12596 2.04851 2.10871 2.11166 2.11030 2.06114 2.07860 2.09550 2.10906 2.09201 2.08524 2.10593 2.04820 2.61008 2.13832 1.90251 1.88281 1.96924 1.85539 1.93489 1.91482 1.99220 2.22974 2.06125 2.18349 2.10665 1.99304 1.92658 1.92491 1.98607 1.86011 1.88030 1.88081 1.93776 1.92724 1.95747 1.86027 1.89010 1.88754 1.84438 1.84717 1.95800 1.84742 1.98376 1.97188 1.91994 1.90941 1.91088 1.91166 1.91190 1.89990 1.91554 1.91089 1.91111 1.91247 1.91125 1.90250 1.91024 1.90951 1.91842 1.90197 1.91154 1.91204 2.75548 2.08316 2.09642 2.10360 2.12150 2.07638 2.08530 3.16450 3.29869 3.16242 3.14947 -3.12455 0.03071 0.01323 -3.11470 1.04718 3.05487 -1.11034 -2.09046 -0.08278 2.03520 -0.00353 3.13780 3.13429 -0.00757 3.13227 -0.01669 -0.02261 3.11161 -1.27835 1.87652 1.69378 -1.44035 0.00995 -3.13356 -3.13914 0.00053 3.13960 -0.00006 -0.00031 -3.13998 3.14038 -0.00095 -0.00289 3.13897 0.18346 -1.24715 0.79156 2.92474 -0.84866 2.28915 -2.98817 0.14964 1.25106 -1.89431 0.01557 -3.12067 -3.12993 0.01702 -2.05005 2.18223 0.06637 1.08650 -0.96441 -3.08026 -2.11850 2.10523 -0.00131 1.02789 -1.03156 -3.13810 0.97490 -1.12574 3.07676 -0.97969 -3.08033 1.12217 -3.13756 1.04499 -1.03569 -0.95787 -3.05770 1.14059 0.99654 -1.10329 3.09501 -3.11239 1.07096 -1.01393 -1.11582 3.08448 0.98425 -3.06827 1.13202 -0.96821 1.03329 -1.04960 3.13336 1.59539 -2.59659 -0.49096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.002120 0.000492 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.201833e-08 Grimme-D3 -0.0522691806 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.423051 0.000000 2.468632 1.413450 0.000000 2.438260 2.782467 2.406082 0.000000 3.442519 2.160452 1.085297 3.398145 0.000000 3.412939 3.868443 3.390807 1.086021 4.299081 0.000000 2.469864 1.415933 2.426450 4.197573 2.625373 5.283549 0.000000 3.617892 2.662044 3.541287 5.442688 3.466488 6.528572 1.246413 0.000000 1.516911 2.569358 3.867549 3.828463 4.728249 4.684500 2.951165 3.749772 0.000000 2.141570 2.858064 4.185422 4.437151 4.930743 5.322766 2.928431 3.522870 1.096385 0.000000 2.128256 3.442955 4.595356 3.971759 5.553191 4.629371 4.018860 4.845756 1.098121 1.756149 0.000000 2.523832 3.170608 4.488244 4.769351 5.199358 5.642016 3.122117 3.609318 1.512686 2.161362 2.148162 0.000000 2.755651 3.395397 4.518793 4.610657 5.249442 5.402372 3.557273 4.147787 2.196858 3.093911 2.614670 1.090279 0.000000 3.684560 4.055798 5.413136 6.024036 5.956603 6.939340 3.542015 3.562365 2.564099 2.729433 3.194804 1.341909 2.089903 0.000000 4.359771 4.633789 6.026855 6.797361 6.488735 7.744600 3.896914 3.636645 3.136114 2.729094 3.748022 2.531083 3.498412 1.508905 0.000000 4.838766 4.793018 6.108832 7.240113 6.391742 8.249228 3.771195 3.169183 3.850876 3.373078 4.627617 3.225384 4.118072 2.154076 1.099067 0.000000 5.286422 5.685795 7.088637 7.710137 7.578324 8.609814 4.992517 4.696344 3.934299 3.554827 4.327898 3.263127 4.138645 2.152212 1.098179 1.761435 0.000000 3.984697 4.353497 5.739014 6.386639 6.261024 7.310283 3.767454 3.680436 2.752361 2.027752 3.303118 2.724010 3.803972 2.190943 1.092425 1.769945 1.769564 0.000000 4.881396 5.108449 6.348049 7.054628 6.781596 7.944674 4.491813 4.312217 3.932053 4.227735 4.487253 2.480402 2.648301 1.510570 2.535110 2.818235 2.763242 3.499330 0.000000 5.717107 6.081139 7.363298 7.921714 7.835721 8.769272 5.485152 5.265483 4.588928 4.811703 4.967753 3.213022 3.421586 2.163234 2.802272 3.188948 2.579360 3.798763 1.098596 0.000000 5.362748 5.307273 6.478925 7.529140 6.742249 8.482057 4.439656 3.981699 4.567533 4.728425 5.283318 3.201974 3.418696 2.155781 2.794996 2.631369 3.099088 3.818712 1.098762 1.761620 0.000000 4.870066 5.127903 6.243458 6.801490 6.706236 7.626548 4.710020 4.711659 4.122470 4.665382 4.606355 2.612222 2.308242 2.174131 3.488951 3.815429 3.776990 4.344908 1.094529 1.777593 1.776070 0.000000 5.517697 5.282052 6.110778 7.202269 6.269934 8.088456 4.695854 4.495392 5.189172 4.145629 5.789689 5.942916 6.944088 5.811089 4.783378 4.581995 5.413074 3.936952 7.084289 7.565324 7.034223 7.868622 0.000000 6.125852 6.228699 7.295018 8.078253 7.616184 8.929728 5.644739 5.402903 5.351984 4.261421 5.748536 5.960239 7.041142 5.609364 4.320149 4.301572 4.596276 3.450520 6.838738 7.060196 6.903116 7.742541 1.832580 0.000000 7.050834 7.190005 8.194093 8.881254 8.510955 9.676633 6.670545 6.448757 6.299375 5.210350 6.596947 6.982317 8.061911 6.651286 5.343341 5.345280 5.513753 4.470669 7.874955 8.035412 7.953497 8.789291 2.435057 1.094796 0.000000 6.494281 6.520093 7.655671 8.611540 7.914024 9.521448 5.737741 5.285802 5.616942 4.570618 6.100244 5.952938 7.035820 5.366307 3.947480 3.753722 4.104922 3.297193 6.426109 6.574469 6.378253 7.406519 2.425950 1.093380 1.787289 0.000000 5.517176 5.850440 6.995757 7.502268 7.462368 8.308483 5.437116 5.379452 4.606809 3.541666 4.859355 5.287864 6.362386 5.042163 3.847789 4.103066 4.085246 2.865598 6.352192 6.535358 6.582471 7.206704 2.427045 1.093457 1.787529 1.778741 0.000000 7.137568 6.668917 7.329305 8.708894 7.254429 9.607651 5.902175 5.438398 6.904037 5.888486 7.577650 7.518511 8.501025 7.235149 6.119157 5.660327 6.679499 5.438621 8.346896 8.815212 8.100710 9.182736 1.831348 2.919953 3.070914 3.138230 3.879015 0.000000 7.915287 7.562049 8.226781 9.441815 8.204460 10.287704 6.881263 6.475055 7.614483 6.559503 8.183905 8.302222 9.316470 8.016535 6.822144 6.442527 7.273376 6.077086 9.162755 9.553011 8.968855 10.030968 2.430631 3.058703 2.806419 3.383400 4.059844 1.094776 0.000000 7.233146 6.599420 7.060652 8.575309 6.860140 9.459453 5.875187 5.450909 7.225436 6.279692 7.954381 7.887891 8.803398 7.713973 6.741361 6.242889 7.415103 6.083740 8.818666 9.390927 8.529588 9.579498 2.425861 3.878483 4.065680 4.153350 4.742998 1.093300 1.787709 0.000000 7.465200 6.941119 7.680392 9.208475 7.551188 10.163691 5.987337 5.314423 7.129389 6.135061 7.870379 7.531325 8.513450 7.069119 5.886510 5.274662 6.381649 5.368774 8.031842 8.455708 7.673074 8.918973 2.426051 3.146765 3.409517 2.972611 4.156986 1.093389 1.787004 1.780291 0.000000 5.619251 5.546620 6.141118 6.808916 6.409933 7.526735 5.405972 5.579586 5.534864 4.573163 5.917873 6.646222 7.573065 6.836908 6.011048 6.042385 6.658171 5.018333 8.248951 8.763912 8.360139 8.912496 1.832712 2.923986 3.078195 3.881983 3.141341 2.923446 3.081806 3.131354 3.882540 0.000000 4.943348 5.111099 5.768144 6.096650 6.212045 6.757839 5.188812 5.562453 4.822789 3.917514 5.062482 6.062273 6.956378 6.397692 5.702853 5.924634 6.341455 4.655637 7.870476 8.370103 8.118028 8.468918 2.426739 3.137971 3.400101 4.148966 2.962313 3.881282 4.075964 4.146245 4.745716 1.093496 0.000000 5.699232 5.426125 5.780396 6.591458 5.928075 7.289759 5.348844 5.573476 5.894410 5.032949 6.354444 7.030642 7.878406 7.318049 6.626023 6.579439 7.381142 5.691652 8.705202 9.323692 8.759712 9.296675 2.425983 3.881934 4.078176 4.744987 4.150970 3.145197 3.419656 2.960170 4.152165 1.093243 1.779984 0.000000 6.631163 6.627775 7.220557 7.784867 7.486708 8.444690 6.476165 6.592178 6.452320 5.461925 6.742703 7.559511 8.517305 7.684257 6.743588 6.782950 7.272135 5.731929 9.090070 9.523060 9.208426 9.804854 2.433986 3.078773 2.831279 4.077517 3.406296 3.070966 2.827523 3.381497 4.075374 1.094682 1.787195 1.787331 0.000000 3.937981 3.361083 4.281758 5.796383 4.372453 6.819257 2.466074 2.190379 3.830500 3.042615 4.747841 4.310887 5.181939 4.257773 3.657301 3.322484 4.613067 3.118487 5.427384 6.148654 5.285379 6.066778 2.318827 3.456325 4.426157 3.589634 3.586306 3.484061 4.444822 3.639805 3.610656 3.471660 3.603735 3.611688 4.437037 0.000000 2.841913 2.427496 1.388657 1.398724 2.156732 2.156077 3.702887 4.880467 4.358766 4.826829 4.805472 5.146277 5.026858 6.261433 6.977198 7.213337 7.987014 6.622775 7.217816 8.189034 7.496520 6.994348 7.027205 8.154268 8.988204 8.629295 7.746528 8.334598 9.150559 8.056875 8.794692 6.751750 6.234202 6.363705 7.781955 5.432926 0.000000 3.926999 3.413172 2.148943 2.162352 2.489511 2.490688 4.573557 5.677445 5.443825 5.891634 5.867253 6.199626 6.023620 7.299114 8.019094 8.201888 9.042772 7.670275 8.196649 9.191142 8.425331 7.926654 7.805070 9.047163 9.846323 9.544867 8.693854 8.992693 9.803606 8.605725 9.483905 7.431196 6.974691 6.917277 8.436706 6.259087 1.085106 0.000000 1.395557 2.408065 2.792599 1.398304 3.877684 2.151529 3.717167 4.926541 2.533341 3.232316 2.575228 3.580803 3.541434 4.861942 5.617065 6.186331 6.462092 5.193337 5.984647 6.767598 6.567334 5.816005 6.517323 7.136741 7.969441 7.628257 6.455776 8.162571 8.869574 8.199371 8.605018 6.277063 5.478918 6.279566 7.236975 5.160491 2.430331 3.414740 0.000000 2.143764 3.396633 3.878664 2.151722 4.963817 2.467179 4.605273 5.760275 2.721739 3.468033 2.302047 3.784783 3.716333 5.083037 5.841834 6.564118 6.551524 5.390607 6.205421 6.855221 6.930345 6.019334 6.988325 7.379610 8.155960 7.904327 6.576683 8.719897 9.345551 8.851383 9.183006 6.660606 5.748420 6.785970 7.535329 5.848662 3.408677 4.304441 1.086193 0.000000 5.250560 4.349496 5.111879 7.082457 4.849074 8.158287 2.979984 1.838060 5.172728 4.988110 6.244385 4.566298 4.985946 4.063330 4.081255 3.261206 4.934499 4.516626 4.217919 5.086375 3.457863 4.669962 5.599542 6.295991 7.328801 5.871964 6.416306 6.163906 7.215135 6.221227 5.719502 6.992263 7.112571 7.033500 7.915300 3.536394 6.460972 7.176187 6.564827 7.355076 0.000000 0.2224134 0.1748414 0.1375627 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 353 353 353 353 353 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1113.13463764652 -1113.13463765 1 1.009198628510e+03 -5.930823745792e+03 2.114288161219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1606898380. IVT= 401572 IEndB= 401572 NGot= 5242880000 MDV= 3658731089 LenX= 3658731089 LenY= 3658603912 Requested convergence on RMS density matrix=1.00D-08 within 100 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= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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= 5242879251 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1609398076. 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= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 4.16D+02 1.33D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 4.85D+01 1.24D+00. 123 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 7.72D-01 8.42D-02. 123 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 2.29D-03 4.42D-03. 123 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 3.33D-06 1.53D-04. 86 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 3.74D-09 5.27D-06. 10 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 3.34D-12 1.28D-07. 3 vectors produced by pass 7 Test12= 2.02D-14 1.00D-09 XBig12= 3.67D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 714 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.470 -69.032 304.135 16.200 -15.655 278.362 461.330 -98.987 351.349 36.531 -20.076 340.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6278.700S 2022-03-30T14:27:18.000 -10.22560 -10.22009 -10.21276 -10.21173 -10.21070 -10.21015 -10.21007 -10.20491 -10.20047 -10.18653 -10.18257 -10.17800 -6.62544 -4.78672 -4.78668 -4.78531 -4.19998 -2.39055 -2.36914 -2.36507 -0.90241 -0.86920 -0.82965 -0.81644 -0.81024 -0.79648 -0.76686 -0.73542 -0.72991 -0.72958 -0.70077 -0.66877 -0.65073 -0.61969 -0.58883 -0.56433 -0.53091 -0.51719 -0.50284 -0.49727 -0.48677 -0.47187 -0.46473 -0.46449 -0.45958 -0.45616 -0.44947 -0.44440 -0.43806 -0.43763 -0.42985 -0.42320 -0.41408 -0.40499 -0.40269 -0.39331 -0.38743 -0.38387 -0.38117 -0.38053 -0.37448 -0.37152 -0.36496 -0.35815 -0.34891 -0.34529 -0.33896 -0.33722 -0.32327 -0.29691 -0.29544 -0.27920 -0.26961 -0.24509 -0.11624 -0.04041 -0.03216 -0.02776 -0.02685 -0.02308 -0.01167 0.00099 0.01806 0.02476 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0.95993 0.97220 0.98423 0.99218 1.00417 1.01072 1.01463 1.03661 1.04690 1.05543 1.07878 1.08852 1.09526 1.11487 1.16129 1.17519 1.18904 1.19713 1.22194 1.22459 1.23432 1.25699 1.26961 1.28682 1.31298 1.32147 1.33134 1.35078 1.37319 1.38285 1.40029 1.41304 1.41471 1.43660 1.44812 1.45709 1.47078 1.48262 1.49479 1.51383 1.54959 1.61284 1.61526 1.66019 1.67380 1.67735 1.69427 1.71549 1.75108 1.77101 1.77436 1.79051 1.79408 1.79846 1.81056 1.83900 1.85326 1.85638 1.86477 1.86649 1.90093 1.91647 1.92415 1.93835 1.97505 1.99418 2.00961 2.02166 2.03451 2.07393 2.07657 2.08418 2.10321 2.11301 2.11708 2.16756 2.19724 2.20164 2.20400 2.21177 2.21742 2.22637 2.23247 2.23504 2.23546 2.25293 2.25507 2.26232 2.26510 2.27812 2.29114 2.32616 2.33383 2.38668 2.41629 2.42459 2.47643 2.50312 2.51423 2.56010 2.57406 2.60438 2.61855 2.66718 2.66888 2.70731 2.71636 2.74713 2.76968 2.82144 2.86416 2.88849 3.03935 3.13720 3.24969 3.45821 19.87336 43.64517 43.68143 43.79931 87.84951 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 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Br 0.199808 -0.040777 -0.123186 -0.101348 0.186750 0.172143 0.389058 -0.447228 -0.415484 0.192610 0.176692 -0.166617 0.133879 0.190069 -0.538391 0.181410 0.169172 0.177971 -0.516652 0.159412 0.163111 0.159995 0.673459 -0.657603 0.214533 0.225279 0.223003 -0.659688 0.214305 0.225905 0.227617 -0.658732 0.224791 0.226774 0.214750 -0.037866 -0.145560 0.170939 -0.212430 0.165698 0.062432 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 14 15 19 23 24 28 32 36 37 39 41 C C C C C C C C C C C P C C C Au C C Br 0.199808 -0.040777 0.063564 0.070794 0.389058 -0.447228 -0.046183 -0.032738 0.190069 -0.009839 -0.034134 0.673459 0.005212 0.008138 0.007584 -0.037866 0.025379 -0.046733 0.062432 1.00000 -1.93339664e+00 -1.61316663e+00 2.07360217e-02 3.94470361e+02 -6.90318281e+01 3.04134944e+02 1.62001111e+01 -1.56553831e+01 2.78362128e+02 -2.1228 -0.0011 0.0008 0.0009 8.1601 15.9833 25.6552 36.1490 41.2068 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8821 35.8355 41.0194 43.4617 52.6815 56.6718 70.9248 85.7278 86.3504 112.0259 118.8108 156.2603 166.0200 177.8467 185.8238 191.2605 200.4928 214.5811 218.6371 224.0320 224.6783 254.7490 261.3529 266.8260 292.3855 303.0564 344.5528 357.9784 374.8706 421.1987 432.8263 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