Gaussian 09 GINC-KIMIK6009 ACATAFFO opt freq EM64L-G09RevD.01 29-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:41nC3C3C3C3HHC3C2CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr/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;s7s23;s3s4;s37;s1s4;s39;s8;/rC:2.7729,.4871,.2848;1.6584,-.2588,-.1626;1.8338,-1.5977,-.5589;4.1901,-1.4606,-.0579;.976,-2.1637,-.9093;5.1734,-1.9196,-.0116;.3322,.3642,-.1911;-.0678,1.592,-.2656;2.6003,1.9325,.6833;2.0411,1.9946,1.6253;3.5835,2.3806,.8718;1.8939,2.7203,-.4027;2.079,2.3757,-1.4197;1.3932,3.989,-.2654;1.2179,4.6741,1.0536;.1638,4.9492,1.1905;1.7858,5.6139,1.0567;1.537,4.0732,1.9063;.9627,4.7697,-1.4694;1.5873,5.6682,-1.5646;-.0704,5.1207,-1.3537;1.0393,4.1909,-2.3935;-3.1706,-2.4028,.2079;-4.0538,-2.2887,1.8111;-4.8561,-3.0329,1.8494;-4.4794,-1.2877,1.9235;-3.3493,-2.4679,2.6282;-4.4681,-2.22,-1.0745;-5.2591,-2.9597,-.9135;-4.0248,-2.3682,-2.0631;-4.8927,-1.2136,-1.0245;-2.6117,-4.1448,.0856;-1.8854,-4.3496,.8768;-2.1335,-4.306,-.8844;-3.4656,-4.8226,.1887;-1.4249,-.8888,-.008;3.0916,-2.1939,-.5127;3.2121,-3.226,-.8279;4.0254,-.1301,.3326;4.8827,.4422,.6771;-1.5601,2.6729,-.2189;/R:/0/N:15,19,24,28,32,4,37,39,3,12,9,8,14,1,2,7,36,41,23/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 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-165108.inp" -scrdir="/scratch/" nproc=20 Mem=40000MB Chk=AC01-Br-TS1-3-6endo_more #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 1 1 1 2 2 3 3 4 4 4 7 7 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 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 1.4138 1.5092 1.3971 1.4073 1.4655 1.0858 1.3927 1.0861 1.3969 1.3965 1.2935 2.1659 1.8432 1.0973 1.0968 1.5162 1.0897 1.3709 1.4966 1.4981 1.098 1.098 1.0909 1.0985 1.0972 1.093 1.8339 1.8335 1.8335 2.3209 1.095 1.0935 1.0937 1.0949 1.0935 1.0934 1.0934 1.0934 1.095 1.0859 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 8 7 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 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 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 37 37 37 39 39 39 9 39 39 3 7 7 5 37 37 37 39 39 8 36 36 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 4 38 38 4 40 40 119.909 118.9821 121.1035 119.5264 119.6895 120.7787 119.234 120.695 120.0698 120.2697 119.833 119.8965 133.1933 119.1186 107.6457 143.6628 109.8246 109.5196 111.2149 106.6238 110.3702 109.174 115.1493 125.4068 116.6284 123.6859 120.4495 115.8579 109.6931 109.4904 113.7351 106.3648 108.7482 108.5407 109.4237 110.6393 112.5469 106.4295 108.6623 108.9352 105.335 105.3233 113.7662 105.294 113.712 112.5993 109.9504 109.5261 109.4318 109.4757 109.5408 108.8975 109.9387 109.3849 109.5488 109.5268 109.5441 108.8787 109.396 109.4258 110.1224 108.897 109.5061 109.473 119.7592 119.8317 120.4089 121.1358 119.0411 119.8227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 36 36 23 23 5 5 -1 -2 174.9897 estimate D2E/DX2|estimate D2E/DX2 177.6649 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 36 2 2 2 8 8 8 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 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 7 7 7 7 7 7 7 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 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 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 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 36 8 36 4 38 4 38 3 38 3 38 1 40 1 40 41 41 24 28 32 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 35 178.6658 -2.1755 -0.4968 178.6619 70.7194 -172.5078 -51.7502 -110.1362 6.6366 127.3943 0.2769 -179.961 -178.8753 0.8868 -179.5106 0.0876 1.3401 -179.0618 24.1752 -153.1326 -156.6769 26.0153 0.5494 -179.6039 -179.8558 -0.0092 179.5515 -0.2942 -0.771 179.3833 -179.9624 0.2775 0.3587 -179.4014 -174.6118 2.9202 108.6733 -128.6923 -9.744 -69.1715 53.4629 172.4111 -31.1065 168.636 -153.2604 46.4821 89.8542 -70.4033 -13.2419 167.7415 -173.2399 7.7435 -121.3976 122.2352 0.6278 57.6604 -58.7068 179.6857 -117.2443 125.8007 3.6716 63.665 -53.29 -175.4191 55.2694 -65.0661 175.626 -55.7529 -176.0884 64.6037 -179.5344 60.1301 -59.1778 -54.6426 -174.9454 65.7843 56.4005 -63.9023 176.8274 -179.8726 59.8246 -59.4456 -64.697 176.0777 55.7014 -175.7484 65.0263 -55.3501 59.8212 -59.4041 -179.7804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 246 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 46 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00242 0.00272 0.00655 0.00711 0.00721 0.00936 0.01087 0.01425 0.01460 0.01762 0.01947 0.02080 0.02111 0.02132 0.02140 0.02147 0.02163 0.02547 0.03184 0.03703 0.04229 0.04860 0.05385 0.05770 0.05877 0.05903 0.05910 0.05931 0.06016 0.06044 0.06054 0.06209 0.06649 0.06937 0.07221 0.07718 0.08097 0.09444 0.10448 0.11580 0.12185 0.12788 0.14010 0.14635 0.14922 0.15649 0.15822 0.15919 0.15981 0.15993 0.15998 0.16000 0.16001 0.16004 0.16005 0.16008 0.16011 0.16060 0.16096 0.16117 0.16211 0.16325 0.17561 0.18416 0.19533 0.21718 0.21996 0.22512 0.22996 0.23636 0.23662 0.23701 0.24009 0.24925 0.25690 0.25940 0.26531 0.28660 0.31216 0.32054 0.33063 0.33226 0.33829 0.33960 0.33998 0.34113 0.34192 0.34224 0.34260 0.34269 0.34287 0.34396 0.34412 0.34420 0.34421 0.34427 0.34462 0.34749 0.35022 0.35195 0.35263 0.35277 0.35295 0.35606 0.36408 0.41542 0.42300 0.44968 0.45456 0.46469 0.46616 0.58904 0.64367 0.88502 1.70912 10.46879 -1.37989762e-08 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.67439 2.83584 2.63918 2.65925 2.80165 2.05308 2.63342 2.05228 2.64191 2.63758 2.55027 3.95097 3.68081 2.07035 2.06569 3.01556 2.07360 2.76025 2.78339 2.77845 2.07435 2.08494 2.05814 2.06996 2.06299 2.08981 3.47210 3.47202 3.47188 4.43223 2.06913 2.06695 2.06691 2.06927 2.06692 2.06688 2.06691 2.06703 2.06917 2.05262 2.05401 2.06925 2.10596 2.10756 2.05914 2.10787 2.11509 2.07471 2.11525 2.09310 2.10123 2.09339 2.08856 2.03525 2.10860 2.13850 2.12648 1.92903 1.94555 1.88264 1.89488 1.87854 1.93224 1.87896 1.81085 1.92674 2.12502 2.08274 2.07371 1.91763 1.86666 1.99325 1.83315 1.92377 1.92181 1.95917 1.98100 1.83649 1.95337 1.84076 1.88161 1.82138 1.82183 2.00043 1.82262 1.98352 1.99400 1.92571 1.91071 1.91075 1.90921 1.90985 1.89736 1.92857 1.90922 1.90941 1.90962 1.91041 1.89629 1.90963 1.90981 1.92797 1.89729 1.90905 1.90980 2.09649 2.09010 2.09658 2.10064 2.08665 2.09572 3.13887 3.14107 -3.08489 0.10627 0.02607 -3.06595 1.30775 -2.86638 -0.74163 -1.80318 0.30588 2.43063 -0.02837 3.13373 3.08191 -0.03918 -3.13670 -0.01180 -0.04489 3.08001 0.29286 -2.89145 -2.79757 0.30131 -0.00036 -3.13623 3.12436 -0.01151 3.13844 -0.00889 -0.00133 3.13452 -3.12414 -0.00316 0.01564 3.13662 3.04275 -0.05533 1.93602 -2.25363 -0.16476 -1.25103 0.84251 2.93137 -1.09483 -3.13734 3.10661 1.06410 1.03813 -1.00437 -1.19948 1.87828 3.07489 -0.13054 -2.34804 1.95450 -0.17624 0.85706 -1.12358 3.02887 -0.53089 -2.76759 1.46234 2.54876 0.31206 -1.74120 0.95285 -1.14920 3.05570 -0.95549 -3.05753 1.14737 3.13345 1.03140 -1.04689 -0.94657 -3.04997 1.15792 0.96118 -1.14221 3.06568 -3.13789 1.04190 -1.03340 -1.14376 3.06242 0.95880 -3.05119 1.15499 -0.94863 1.05454 -1.02247 -3.12608 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 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 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 0.00002 -0.00005 0.00043 0.00028 0.00022 0.00051 0.00036 0.00029 0.00008 0.00023 0.00021 0.00001 0.00016 0.00014 0.00004 0.00004 0.00002 0.00009 0.00008 0.00007 0.00020 0.00020 0.00018 -0.00002 0.00000 -0.00002 -0.00007 -0.00005 -0.00007 -0.00015 -0.00013 -0.00016 0.00015 0.00012 0.00012 0.00017 0.00014 0.00015 0.00013 0.00010 0.00011 2.67437 2.83582 2.63917 2.65925 2.80167 2.05308 2.63343 2.05228 2.64192 2.63759 2.55036 3.95103 3.68083 2.07034 2.06569 3.01555 2.07360 2.76028 2.78342 2.77852 2.07436 2.08490 2.05815 2.06998 2.06300 2.08975 3.47211 3.47202 3.47189 4.43224 2.06913 2.06695 2.06691 2.06927 2.06692 2.06688 2.06692 2.06703 2.06917 2.05261 2.05401 2.06925 2.10597 2.10755 2.05914 2.10785 2.11511 2.07473 2.11524 2.09309 2.10125 2.09337 2.08856 2.03525 2.10860 2.13850 2.12648 1.92905 1.94551 1.88265 1.89491 1.87859 1.93218 1.87902 1.81091 1.92675 2.12503 2.08272 2.07371 1.91751 1.86679 1.99323 1.83326 1.92368 1.92180 1.95914 1.98095 1.83663 1.95332 1.84081 1.88158 1.82138 1.82179 2.00049 1.82259 1.98362 1.99390 1.92569 1.91073 1.91074 1.90922 1.90984 1.89737 1.92854 1.90922 1.90944 1.90962 1.91040 1.89630 1.90963 1.90983 1.92794 1.89731 1.90904 1.90980 2.09650 2.09008 2.09659 2.10063 2.08666 2.09571 3.13865 3.14103 -3.08483 0.10614 0.02605 -3.06616 1.30782 -2.86628 -0.74163 -1.80303 0.30605 2.43070 -0.02835 3.13376 3.08186 -0.03922 -3.13675 -0.01181 -0.04475 3.08019 0.29297 -2.89151 -2.79766 0.30105 -0.00033 -3.13624 3.12443 -0.01147 3.13840 -0.00890 -0.00135 3.13453 -3.12412 -0.00315 0.01564 3.13661 3.04287 -0.05503 1.93587 -2.25358 -0.16478 -1.25137 0.84237 2.93116 -1.09467 -3.13725 3.10672 1.06414 1.03822 -1.00436 -1.19935 1.87834 3.07490 -0.13059 -2.34761 1.95478 -0.17602 0.85757 -1.12323 3.02916 -0.53080 -2.76735 1.46254 2.54877 0.31222 -1.74106 0.95289 -1.14916 3.05572 -0.95540 -3.05745 1.14743 3.13365 1.03160 -1.04671 -0.94659 -3.04996 1.15790 0.96112 -1.14226 3.06560 -3.13804 1.04177 -1.03356 -1.14362 3.06254 0.95893 -3.05102 1.15513 -0.94848 1.05467 -1.02236 -3.12598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000007 0.001679 0.000425 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.915869e-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 1 1 1 2 2 3 3 4 4 4 7 7 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 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 1.4152 1.5007 1.3966 1.4072 1.4826 1.0864 1.3935 1.086 1.398 1.3957 1.3495 2.0908 1.9478 1.0956 1.0931 1.5958 1.0973 1.4607 1.4729 1.4703 1.0977 1.1033 1.0891 1.0954 1.0917 1.1059 1.8374 1.8373 1.8372 2.3454 1.0949 1.0938 1.0938 1.095 1.0938 1.0937 1.0938 1.0938 1.095 1.0862 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 2 8 7 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 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 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 37 37 37 39 39 39 9 39 39 3 7 7 5 37 37 37 39 39 8 36 36 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 4 38 38 4 40 40 118.5592 120.6628 120.7543 117.9798 120.7718 121.1859 118.8722 121.1952 119.9258 120.3918 119.9423 119.6658 116.6114 120.8141 122.5268 121.8382 110.5251 111.4716 107.8671 108.5687 107.6326 110.7094 107.6564 103.7543 110.394 121.7544 119.332 118.8149 109.8718 106.9517 114.2046 105.0318 110.2237 110.1118 112.252 113.5027 105.223 111.9201 105.4679 107.8083 104.3574 104.3831 114.616 104.4283 113.6475 114.2475 110.335 109.4754 109.4778 109.3899 109.4261 108.7108 110.499 109.3901 109.4014 109.4132 109.4583 108.6496 109.4136 109.4242 110.4643 108.707 109.3804 109.4237 120.1202 119.7539 120.125 120.3577 119.5561 120.0758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 36 23 5 -1 179.844 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 36 2 2 2 8 8 8 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 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 7 7 7 7 7 7 7 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 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 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 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 36 8 36 4 38 4 38 3 38 3 38 1 40 1 40 41 41 24 28 32 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 -176.7509 6.089 1.4939 -175.6662 74.9286 -164.2312 -42.4921 -103.3145 17.5256 139.2647 -1.6257 179.5493 176.5804 -2.2446 -179.7199 -0.6764 -2.5722 176.4714 16.7796 -165.6681 -160.2888 17.2635 -0.0207 -179.693 179.0129 -0.6594 179.8196 -0.5094 -0.0763 179.5948 -179.0 -0.1811 0.8964 179.7152 174.3365 -3.1702 110.9257 -129.1234 -9.4403 -71.6788 48.2721 167.9552 -62.7293 -179.7564 177.9954 60.9684 59.4807 -57.5463 -68.7253 107.6175 176.178 -7.4792 -134.5328 111.9845 -10.0977 49.1061 -64.3766 173.5412 -30.4177 -158.571 83.7857 146.0332 17.8799 -99.7634 54.5941 -65.8441 175.0786 -54.7453 -175.1835 65.7392 179.5332 59.0951 -59.9823 -54.2346 -174.7501 66.344 55.0717 -65.4438 175.6503 -179.7878 59.6967 -59.2092 -65.5329 175.4638 54.9353 -174.8204 66.1762 -54.3523 60.4204 -58.583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0498764632 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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3.375157 4.143273 2.956885 3.867103 4.048080 4.143982 4.738252 1.093764 0.000000 7.194087 5.791529 5.083859 7.350588 4.004029 8.135651 5.406814 6.530088 8.153113 8.277543 9.153708 7.860447 7.986073 9.079323 9.445702 9.965931 10.288651 8.708606 10.200199 10.308592 11.157284 10.079935 2.430746 3.867025 4.045257 4.738987 4.144749 3.133152 3.390796 2.960490 4.147279 1.093824 1.777695 0.000000 8.446201 7.050883 6.487046 8.774502 5.448289 9.578991 6.483020 7.519930 9.266277 9.215731 10.319486 8.956543 9.233416 10.038075 10.181236 10.608554 11.038728 9.341219 11.242376 11.489232 12.129037 11.099313 2.445619 3.047227 2.781660 4.047567 3.382352 3.043320 2.783504 3.371467 4.046450 1.094958 1.786083 1.786609 0.000000 4.435843 3.121696 3.364243 5.682473 2.817314 6.724237 2.090763 3.037575 4.943307 4.950838 6.014773 4.489919 4.884983 5.556514 5.803497 6.325371 6.673071 5.070187 6.787371 7.065719 7.664741 6.747278 2.345438 3.530861 4.492864 3.668411 3.676433 3.511950 4.480032 3.648393 3.644109 3.523615 3.670210 3.653748 4.488436 0.000000 2.793610 2.440011 1.393547 1.398039 2.152428 2.161063 3.799821 4.826407 4.293243 4.760924 4.815652 5.036436 4.986041 6.410939 7.126422 8.105757 7.456330 6.722809 7.334439 6.970580 8.209350 7.785453 6.468467 7.685419 8.544866 8.112591 7.365527 7.728930 8.586154 7.439436 8.148113 6.388802 5.973365 5.997106 7.452958 4.740477 0.000000 3.879799 3.419341 2.150393 2.158384 2.474627 2.492632 4.666277 5.781088 5.379298 5.822274 5.884211 6.082373 5.985789 7.475783 8.188942 9.157120 8.532497 7.750489 8.385695 7.995984 9.277221 8.800215 6.690060 7.949960 8.716426 8.501785 7.615515 7.945894 8.717460 7.607719 8.491734 6.306810 5.843833 5.829513 7.317689 5.265965 1.086197 0.000000 1.396592 2.443216 2.788166 1.395749 3.874517 2.154232 3.800868 4.213087 2.519100 3.132874 2.642864 3.718000 3.729608 4.828965 5.579223 6.628327 5.652688 5.426696 5.595764 5.151319 6.320228 6.288325 7.720062 8.744709 9.743909 8.899861 8.416791 8.921233 9.898127 8.715436 9.069789 8.116674 7.751325 7.864150 9.209460 5.553217 2.415408 3.401510 0.000000 2.151623 3.424061 3.875084 2.156411 4.961444 2.482525 4.668546 4.854069 2.722307 3.314646 2.401174 4.057236 4.046244 4.923124 5.660169 6.714033 5.538247 5.656774 5.506576 4.971304 6.100438 6.322678 8.739386 9.703440 10.723230 9.802684 9.353254 9.925563 10.918021 9.728036 10.019883 9.187145 8.807979 8.949019 10.279124 6.529209 3.402240 4.302446 1.086935 0.000000 4.776653 4.255479 5.381445 6.968659 5.447183 8.032245 2.896298 1.947799 4.225434 4.264224 5.062182 2.917171 3.424853 3.147017 3.356967 3.419443 4.450157 3.078600 4.120657 4.764978 4.864291 3.787662 5.204422 5.860255 6.817726 5.311983 6.179042 5.490018 6.514498 5.601348 4.885369 6.811013 7.104172 6.917450 7.617579 3.504187 6.635734 7.513849 6.155296 6.748050 0.000000 0.2973190 0.1495247 0.1054949 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= 350 350 350 350 351 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= 349 349 349 349 350 MxSgAt= 41 MxSgA2= 41. 1 -2.05398898e+00 1.30257344e-01 1.93025393e-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 -0.000179512 -0.000105302 0.000004514 0.000104564 -0.000169670 -0.000004009 0.000301748 0.000487750 0.000212455 0.000018256 0.000211218 0.000087718 -0.000236205 -0.000188486 -0.000118035 -0.000015095 -0.000029536 -0.000023971 -0.000774910 0.000805711 -0.000001403 0.002138927 0.000440632 -0.000088576 -0.000119771 0.000001310 0.000018021 0.000056841 -0.000029370 -0.000038512 -0.000060682 0.000023122 -0.000088487 -0.001368879 -0.000966159 0.000055207 -0.000045072 0.000026102 0.000056611 -0.000393370 -0.000061256 0.000223217 0.000205529 -0.000236016 0.000029521 -0.000136246 0.000043983 0.000029959 0.000001570 0.000043980 -0.000027948 -0.000058357 0.000043458 -0.000065415 -0.000136645 -0.000305249 -0.000202024 0.000124712 0.000120846 0.000016137 -0.000057597 0.000076958 0.000063183 0.000008999 0.000034828 0.000078543 -0.000042576 -0.000004862 -0.000028981 0.000055104 -0.000100064 0.000075386 0.000007317 -0.000005277 0.000002859 0.000006272 0.000000442 0.000029543 -0.000112340 0.000036790 -0.000106535 0.000042866 -0.000029552 -0.000000141 -0.000032793 -0.000027200 -0.000017203 -0.000042334 0.000000622 0.000048427 -0.000017332 0.000007740 -0.000000780 -0.000238851 -0.000064753 0.000028371 0.000015843 0.000005581 -0.000006949 0.000013098 0.000008830 -0.000009089 0.000122943 0.000079228 -0.000021162 0.000727607 0.000264432 -0.000064334 -0.000288157 -0.000017192 -0.000095610 0.000011477 0.000021200 0.000004886 -0.000200944 -0.000048622 -0.000092300 0.000084688 0.000011054 0.000036097 0.000509305 -0.000407251 0.000000809 0.002138927 0.000303902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1113.14296920034 -1113.14297025944 -0.000001059095 -1113.14297026831 -0.000000008872 -1113.14297027418 -0.000000005866 -1113.14297027512 -0.000000000943 -1113.14297027516 -0.000000000045 -1113.14297027518 -0.000000000015 -1113.14297028 7 1.009092846829e+03 -5.854928465002e+03 2.077545970524e+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) PT61714.200S 2022-03-29T14:24:03.000 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 0.129382 0.106819 -0.187726 -0.124250 0.189149 0.157501 -0.102675 -0.059393 -0.378248 0.192641 0.189303 -0.206812 0.187383 0.218571 -0.520450 0.190607 0.196274 0.184048 -0.513299 0.194447 0.185897 0.182999 0.668826 -0.655643 0.209503 0.220912 0.221778 -0.655431 0.209531 0.221456 0.221171 -0.657306 0.222147 0.221447 0.209745 -0.092475 -0.150432 0.157132 -0.206875 0.153489 0.068857 1.00000 -10.23197 -10.23063 -10.21887 -10.21573 -10.20900 -10.20364 -10.20205 -10.20060 -10.19993 -10.19822 -10.19821 -10.19797 -6.60234 -4.76392 -4.76392 -4.76140 -4.16676 -2.35447 -2.33433 -2.33371 -0.92082 -0.88133 -0.84124 -0.80808 -0.79472 -0.78143 -0.76425 -0.75958 -0.72723 -0.71685 -0.71670 -0.68409 -0.62189 -0.61586 -0.59318 -0.57306 -0.55284 -0.53151 -0.52308 -0.50429 -0.48587 -0.48446 -0.47025 -0.46528 -0.45319 -0.45184 -0.45150 -0.44397 -0.44029 -0.43018 -0.42696 -0.42571 -0.42559 -0.42416 -0.41666 -0.41145 -0.40874 -0.39169 -0.38580 -0.36826 -0.36772 -0.36079 -0.35489 -0.34824 -0.32404 -0.32054 -0.31621 -0.30801 -0.30252 -0.29207 -0.27857 -0.26691 -0.25944 -0.23421 -0.15402 -0.06070 -0.02874 -0.02318 -0.01897 -0.01310 -0.01123 0.01931 0.03931 0.04974 0.05481 0.05629 0.07378 0.09010 0.09079 0.09485 0.09805 0.10124 0.10415 0.10957 0.11078 0.11797 0.12003 0.12559 0.12914 0.13674 0.13822 0.14006 0.14922 0.15184 0.15452 0.16423 0.16558 0.16908 0.17220 0.17465 0.18421 0.18539 0.19360 0.19528 0.20430 0.20763 0.22487 0.23166 0.23770 0.24091 0.25956 0.26384 0.26936 0.28260 0.29359 0.30471 0.32502 0.33129 0.35592 0.37145 0.37521 0.39651 0.39697 0.40517 0.44447 0.45147 0.45698 0.46023 0.47134 0.47919 0.48460 0.48944 0.49747 0.50530 0.51230 0.52717 0.54208 0.55452 0.55916 0.56445 0.57079 0.57734 0.58280 0.58423 0.59658 0.60272 0.60924 0.61679 0.62117 0.62381 0.63015 0.63614 0.64605 0.65890 0.66295 0.66699 0.67530 0.68840 0.69186 0.69626 0.69979 0.70739 0.70956 0.71824 0.72541 0.72969 0.73330 0.74756 0.76151 0.77896 0.78180 0.78192 0.80185 0.80804 0.81231 0.81331 0.82132 0.82443 0.83321 0.83822 0.85638 0.85869 0.86517 0.86585 0.87130 0.87398 0.88068 0.88991 0.89178 0.89725 0.90551 0.90817 0.90897 0.91413 0.92258 0.92891 0.92964 0.93839 0.94547 0.95440 0.95747 0.97024 0.97229 1.01001 1.01501 1.02359 1.02781 1.03726 1.04595 1.09687 1.10256 1.11000 1.13673 1.14145 1.16654 1.17327 1.18855 1.20624 1.22934 1.24169 1.25835 1.26768 1.29545 1.32068 1.32994 1.34620 1.35810 1.37047 1.37885 1.39498 1.42253 1.42762 1.43599 1.46735 1.48001 1.50017 1.51179 1.53933 1.55064 1.57349 1.62636 1.68304 1.68468 1.68890 1.69745 1.72383 1.73868 1.78063 1.79032 1.79362 1.79731 1.80852 1.81627 1.84037 1.85210 1.87551 1.87930 1.89474 1.90402 1.91017 1.92678 1.93698 1.94378 1.97982 1.99120 2.00011 2.02378 2.05479 2.07797 2.08453 2.10110 2.10814 2.12851 2.15541 2.18466 2.19970 2.20919 2.21080 2.21254 2.21827 2.22095 2.23620 2.24507 2.24607 2.25197 2.26187 2.26599 2.28389 2.28713 2.30175 2.31521 2.33292 2.34491 2.38324 2.39542 2.43967 2.46331 2.51816 2.53484 2.60196 2.60626 2.63466 2.66275 2.70061 2.71873 2.72434 2.75972 2.76774 2.78498 2.81856 2.88028 2.90919 3.01188 3.15319 3.40573 19.79318 43.63643 43.71275 43.96839 87.91353 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 0.116008 0.088747 -0.195603 -0.134889 0.188096 0.155820 -0.097062 -0.100174 -0.380863 0.210008 0.199017 -0.203357 0.220966 0.294390 -0.538849 0.246227 0.244821 0.225880 -0.534862 0.232249 0.222490 0.258486 0.643774 -0.654185 0.200975 0.214400 0.214502 -0.654462 0.200772 0.214968 0.215025 -0.655471 0.214524 0.214494 0.200991 -0.180900 -0.142540 0.155369 -0.194006 0.152481 -0.078256 1.00000 8.24209100e-02 3.06814328e+00 9.01176819e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2095 7.7984 0.2291 7.8046 -93.1553 -53.6607 -140.5604 42.0812 -4.8551 -3.6359 2.6369 42.1314 -44.7683 42.0812 -4.8551 -3.6359 16.5725 187.5635 25.4746 52.8344 -72.0464 12.7707 11.0951 1.9602 -5.1558 2.0927 -4884.7042 -3768.3322 -584.0369 -706.3696 92.9399 -482.8672 85.4752 125.6612 152.6806 -1432.5759 -1059.1592 -906.6110 27.9348 -19.1600 -282.2972 0 -1113.1429703 6.173E-9 1.038E-5 1.9604555,31.3236634,-33.2841189,31.2863748,-3.6096495,-2.703203 C01 [X(C16H22Au1Br1P1)] 0.1159784 3.047055 0.1199529 -0.000014021 -0.000002860 -0.000009533 0.000016564 0.000008212 -0.000011587 -0.000007493 -0.000006540 -0.000004039 0.000000692 -0.000003702 -0.000006866 0.000000264 -0.000000663 -0.000005303 -0.000000997 0.000000193 -0.000008053 0.000011758 -0.000043856 0.000023538 0.000002723 0.000052682 -0.000004451 -0.000004634 -0.000023091 0.000016961 0.000007989 -0.000005910 0.000001268 -0.000003027 -0.000000342 -0.000005390 0.000021251 -0.000020136 -0.000012857 -0.000001942 0.000002523 -0.000002327 -0.000017834 0.000007555 0.000015848 0.000019875 0.000015316 0.000011819 -0.000004874 -0.000005821 0.000002567 0.000002503 -0.000013413 0.000011298 0.000002685 -0.000002325 0.000010726 -0.000022738 0.000009767 -0.000020203 0.000010215 0.000002436 0.000002698 0.000006038 -0.000000587 0.000008080 0.000016027 0.000008293 0.000017376 -0.000000197 0.000006168 -0.000000016 -0.000000753 -0.000001886 0.000003859 0.000000421 -0.000001062 0.000000469 0.000000087 -0.000001411 0.000001761 0.000002462 -0.000000747 0.000000533 -0.000001416 0.000004850 0.000000751 -0.000003998 0.000002617 0.000001250 -0.000004259 0.000006528 -0.000000644 -0.000003591 0.000004351 0.000004058 0.000000117 0.000000133 -0.000005738 -0.000002650 -0.000001075 -0.000004237 -0.000004543 0.000002543 -0.000005155 -0.000003073 0.000003006 -0.000004400 -0.000009550 -0.000004649 -0.000008721 -0.000001211 -0.000002479 -0.000007777 -0.000005161 -0.000001197 -0.000009834 0.000003874 0.000003362 0.000001163 0.000001459 -0.000003762 -0.000005327 -0.000009041 0.000006976 0.000006432 500.01551099999995 AuxInfo=1/0/N:15,19,4,37,39,3,9,7,14,1,2,12,8,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,13.3;;/rA:41nC3C3C3C3HHC3C3CHHCHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s7s23;s3s4;s37;s1s4;s39;s8;/rC:2.7941,.5983,.0741;1.6898,-.2694,-.101;1.9506,-1.6374,-.3032;4.3359,-1.2523,-.1849;1.1138,-2.3158,-.4439;5.3545,-1.6279,-.2137;.3059,.2613,-.1338;.172,1.5881,-.3412;2.5294,2.0466,.3643;2.1981,2.1765,1.4005;3.4228,2.6562,.2056;1.3417,2.5275,-.5868;1.6865,2.4316,-1.6241;1.1648,3.9346,-.2371;.6291,4.3467,1.0715;-.1296,5.1281,.9348;1.4527,4.8395,1.6156;.2242,3.5288,1.6659;1.6047,4.9722,-1.1814;2.461,4.6492,-1.7833;1.7793,5.9422,-.712;.7687,5.0878,-1.896;-3.1753,-2.459,.2678;-4.1118,-2.2783,1.8382;-4.9562,-2.975,1.86;-4.4843,-1.2535,1.9247;-3.449,-2.4833,2.6837;-4.4408,-2.2373,-1.0456;-5.2751,-2.9304,-.8951;-3.9862,-2.4224,-2.023;-4.8127,-1.209,-1.0219;-2.7474,-4.2443,.1945;-2.0609,-4.4874,1.0105;-2.2526,-4.461,-.7566;-3.6497,-4.8582,.2837;-1.3367,-1.0184,.0554;3.2554,-2.1249,-.3449;3.43,-3.1846,-.5073;4.1008,.1089,.0149;4.9357,.7926,.1446;-1.5734,2.4206,-.5742;/R:/0/N:15,19,24,28,32,4,37,39,3,9,14,1,2,12,7,8,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.2,19.4 Gaussian 09 GINC-KIMIK6009 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:15,19,4,37,39,3,9,7,14,1,2,12,8,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,13.3;;/rA:41nC3C3C3C3HHC3C3CHHCHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s7s23;s3s4;s37;s1s4;s39;s8;/rC:2.7941,.5982,.0741;1.6898,-.2694,-.101;1.9506,-1.6374,-.3032;4.3359,-1.2523,-.1849;1.1138,-2.3158,-.4439;5.3545,-1.6279,-.2137;.3059,.2613,-.1338;.172,1.5881,-.3412;2.5294,2.0466,.3643;2.1981,2.1765,1.4005;3.4228,2.6562,.2056;1.3417,2.5275,-.5868;1.6865,2.4316,-1.6241;1.1648,3.9346,-.2371;.6291,4.3467,1.0715;-.1296,5.1281,.9348;1.4527,4.8395,1.6156;.2242,3.5288,1.6659;1.6047,4.9722,-1.1814;2.461,4.6492,-1.7833;1.7793,5.9422,-.712;.7687,5.0878,-1.896;-3.1753,-2.459,.2678;-4.1118,-2.2783,1.8382;-4.9562,-2.975,1.86;-4.4843,-1.2535,1.9247;-3.449,-2.4833,2.6837;-4.4408,-2.2373,-1.0456;-5.2751,-2.9304,-.8951;-3.9862,-2.4224,-2.023;-4.8127,-1.209,-1.0219;-2.7474,-4.2443,.1945;-2.0609,-4.4874,1.0105;-2.2526,-4.461,-.7566;-3.6497,-4.8582,.2837;-1.3367,-1.0184,.0554;3.2554,-2.1249,-.3449;3.43,-3.1846,-.5073;4.1008,.1089,.0149;4.9357,.7926,.1446;-1.5734,2.4206,-.5742;/R:/0/N:15,19,24,28,32,4,37,39,3,9,14,1,2,12,7,8,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.2,19.4 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_more.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 1 1 1 2 2 3 3 4 4 4 7 7 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 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 1.4152 1.5007 1.3966 1.4072 1.4826 1.0864 1.3935 1.086 1.398 1.3957 1.3495 2.0908 1.9478 1.0956 1.0931 1.5958 1.0973 1.4607 1.4729 1.4703 1.0977 1.1033 1.0891 1.0954 1.0917 1.1059 1.8374 1.8373 1.8372 2.3454 1.0949 1.0938 1.0938 1.095 1.0938 1.0937 1.0938 1.0938 1.095 1.0862 1.0869 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 2 8 7 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 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 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 37 37 37 39 39 39 9 39 39 3 7 7 5 37 37 37 39 39 8 36 36 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 4 38 38 4 40 40 118.5592 120.6628 120.7543 117.9798 120.7718 121.1859 118.8722 121.1952 119.9258 120.3918 119.9423 119.6658 116.6114 120.8141 122.5268 121.8382 110.5251 111.4716 107.8671 108.5687 107.6326 110.7094 107.6564 103.7543 110.394 121.7544 119.332 118.8149 109.8718 106.9517 114.2046 105.0318 110.2237 110.1118 112.252 113.5027 105.223 111.9201 105.4679 107.8083 104.3574 104.3831 114.616 104.4283 113.6475 114.2475 110.335 109.4754 109.4778 109.3899 109.4261 108.7108 110.499 109.3901 109.4014 109.4132 109.4583 108.6496 109.4136 109.4242 110.4643 108.707 109.3804 109.4237 120.1202 119.7539 120.125 120.3577 119.5561 120.0758 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 7 7 36 36 23 23 5 5 -1 -2 179.844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9701 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 36 2 2 2 8 8 8 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 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 7 7 7 7 7 7 7 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 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 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 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 36 8 36 4 38 4 38 3 38 3 38 1 40 1 40 41 41 24 28 32 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 -176.7509 6.089 1.4939 -175.6662 74.9286 -164.2312 -42.4921 -103.3145 17.5256 139.2647 -1.6257 179.5493 176.5804 -2.2446 -179.7199 -0.6764 -2.5722 176.4714 16.7796 -165.6681 -160.2888 17.2635 -0.0207 -179.693 179.0129 -0.6594 179.8196 -0.5094 -0.0763 179.5948 -179.0 -0.1811 0.8964 179.7152 174.3365 -3.1702 110.9257 -129.1234 -9.4403 -71.6788 48.2721 167.9552 -62.7293 -179.7564 177.9954 60.9684 59.4807 -57.5463 -68.7253 107.6175 176.178 -7.4792 -134.5328 111.9845 -10.0977 49.1061 -64.3766 173.5412 -30.4177 -158.571 83.7857 146.0332 17.8799 -99.7634 54.5941 -65.8441 175.0786 -54.7453 -175.1835 65.7392 179.5332 59.0951 -59.9823 -54.2346 -174.7501 66.344 55.0717 -65.4438 175.6503 -179.7878 59.6967 -59.2092 -65.5329 175.4638 54.9353 -174.8204 66.1762 -54.3523 60.4204 -58.583 -179.1115 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|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. 0.00132 0.00160 0.00176 0.00184 0.00198 0.00233 0.00621 0.00823 0.01342 0.01399 0.01508 0.01689 0.01762 0.01815 0.01818 0.02217 0.02242 0.02335 0.02514 0.02692 0.02766 0.03270 0.03837 0.03942 0.03993 0.04082 0.04201 0.04210 0.04559 0.04708 0.04721 0.05009 0.05266 0.05538 0.05596 0.05938 0.06296 0.06750 0.06913 0.07866 0.08002 0.08767 0.09819 0.09970 0.11247 0.11378 0.11407 0.11582 0.11623 0.11629 0.11915 0.12282 0.12488 0.12501 0.12511 0.12554 0.12703 0.12856 0.13050 0.13120 0.13830 0.14421 0.14719 0.15163 0.15219 0.15803 0.16081 0.17220 0.18724 0.18971 0.19334 0.19510 0.20501 0.21162 0.21415 0.21520 0.21855 0.22458 0.26173 0.28455 0.30274 0.30746 0.32062 0.32491 0.33090 0.33384 0.33664 0.34118 0.34151 0.34201 0.34252 0.34464 0.34469 0.34512 0.34525 0.34563 0.34833 0.35013 0.35027 0.35048 0.35663 0.35970 0.36053 0.36083 0.36268 0.36396 0.37535 0.38455 0.41607 0.42585 0.46211 0.46708 0.50713 0.58389 0.94152 1.69603 8.98695 Angle between quadratic step and forces= 77.19 degrees. 1 2 0.00089488 0.00000035 0.00000021 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.67439 2.83584 2.63918 2.65925 2.80165 2.05308 2.63342 2.05228 2.64191 2.63758 2.55027 3.95097 3.68081 2.07035 2.06569 3.01556 2.07360 2.76025 2.78339 2.77845 2.07435 2.08494 2.05814 2.06996 2.06299 2.08981 3.47210 3.47202 3.47188 4.43223 2.06913 2.06695 2.06691 2.06927 2.06692 2.06688 2.06691 2.06703 2.06917 2.05262 2.05401 2.06925 2.10596 2.10756 2.05914 2.10787 2.11509 2.07471 2.11525 2.09310 2.10123 2.09339 2.08856 2.03525 2.10860 2.13850 2.12648 1.92903 1.94555 1.88264 1.89488 1.87854 1.93224 1.87896 1.81085 1.92674 2.12502 2.08274 2.07371 1.91763 1.86666 1.99325 1.83315 1.92377 1.92181 1.95917 1.98100 1.83649 1.95337 1.84076 1.88161 1.82138 1.82183 2.00043 1.82262 1.98352 1.99400 1.92571 1.91071 1.91075 1.90921 1.90985 1.89736 1.92857 1.90922 1.90941 1.90962 1.91041 1.89629 1.90963 1.90981 1.92797 1.89729 1.90905 1.90980 2.09649 2.09010 2.09658 2.10064 2.08665 2.09572 3.13887 3.14107 -3.08489 0.10627 0.02607 -3.06595 1.30775 -2.86638 -0.74163 -1.80318 0.30588 2.43063 -0.02837 3.13373 3.08191 -0.03918 -3.13670 -0.01180 -0.04489 3.08001 0.29286 -2.89145 -2.79757 0.30131 -0.00036 -3.13623 3.12436 -0.01151 3.13844 -0.00889 -0.00133 3.13452 -3.12414 -0.00316 0.01564 3.13662 3.04275 -0.05533 1.93602 -2.25363 -0.16476 -1.25103 0.84251 2.93137 -1.09483 -3.13734 3.10661 1.06410 1.03813 -1.00437 -1.19948 1.87828 3.07489 -0.13054 -2.34804 1.95450 -0.17624 0.85706 -1.12358 3.02887 -0.53089 -2.76759 1.46234 2.54876 0.31206 -1.74120 0.95285 -1.14920 3.05570 -0.95549 -3.05753 1.14737 3.13345 1.03140 -1.04689 -0.94657 -3.04997 1.15792 0.96118 -1.14221 3.06568 -3.13789 1.04190 -1.03340 -1.14376 3.06242 0.95880 -3.05119 1.15499 -0.94863 1.05454 -1.02247 -3.12608 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 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 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 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 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00005 0.00005 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00006 -0.00009 0.00005 0.00007 0.00000 0.00002 0.00001 -0.00003 -0.00008 0.00009 0.00000 0.00014 -0.00007 -0.00006 -0.00001 -0.00008 0.00015 -0.00007 0.00007 -0.00004 -0.00004 -0.00003 0.00015 -0.00003 0.00023 -0.00029 -0.00005 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00006 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00039 -0.00018 0.00004 -0.00013 -0.00005 -0.00021 0.00007 0.00009 -0.00003 0.00016 0.00018 0.00006 0.00005 0.00002 -0.00004 -0.00007 -0.00002 0.00001 0.00015 0.00018 0.00013 -0.00001 -0.00005 -0.00018 0.00003 0.00000 0.00006 0.00003 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00007 0.00021 -0.00078 -0.00039 -0.00051 -0.00088 -0.00049 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-0.00026 -0.00031 -0.00053 -0.00051 -0.00056 0.00016 0.00014 0.00015 0.00023 0.00021 0.00022 0.00015 0.00013 0.00014 2.67435 2.83579 2.63919 2.65926 2.80166 2.05308 2.63342 2.05227 2.64193 2.63758 2.55038 3.95103 3.68083 2.07034 2.06568 3.01556 2.07361 2.76033 2.78342 2.77853 2.07436 2.08491 2.05815 2.06999 2.06301 2.08975 3.47211 3.47201 3.47189 4.43223 2.06913 2.06695 2.06690 2.06928 2.06692 2.06688 2.06692 2.06703 2.06917 2.05261 2.05401 2.06925 2.10598 2.10754 2.05914 2.10784 2.11512 2.07474 2.11524 2.09309 2.10125 2.09337 2.08856 2.03525 2.10856 2.13854 2.12646 1.92906 1.94554 1.88265 1.89489 1.87860 1.93215 1.87901 1.81093 1.92674 2.12503 2.08275 2.07368 1.91755 1.86675 1.99324 1.83329 1.92369 1.92175 1.95916 1.98092 1.83664 1.95330 1.84083 1.88157 1.82134 1.82180 2.00058 1.82258 1.98375 1.99370 1.92566 1.91072 1.91077 1.90920 1.90987 1.89737 1.92851 1.90924 1.90944 1.90962 1.91040 1.89630 1.90963 1.90981 1.92795 1.89731 1.90905 1.90980 2.09650 2.09008 2.09659 2.10062 2.08667 2.09572 3.13848 3.14089 -3.08484 0.10615 0.02603 -3.06617 1.30782 -2.86629 -0.74165 -1.80302 0.30606 2.43069 -0.02833 3.13375 3.08186 -0.03924 -3.13672 -0.01180 -0.04474 3.08018 0.29299 -2.89146 -2.79761 0.30112 -0.00033 -3.13623 3.12442 -0.01148 3.13840 -0.00891 -0.00137 3.13451 -3.12413 -0.00313 0.01564 3.13664 3.04282 -0.05512 1.93524 -2.25402 -0.16527 -1.25191 0.84202 2.93076 -1.09471 -3.13727 3.10666 1.06409 1.03820 -1.00437 -1.19931 1.87838 3.07496 -0.13053 -2.34786 1.95451 -0.17622 0.85731 -1.12351 3.02895 -0.53074 -2.76727 1.46265 2.54884 0.31232 -1.74095 0.95322 -1.14878 3.05608 -0.95505 -3.05705 1.14781 3.13418 1.03218 -1.04615 -0.94679 -3.05017 1.15767 0.96090 -1.14247 3.06537 -3.13842 1.04139 -1.03396 -1.14360 3.06256 0.95895 -3.05096 1.15520 -0.94841 1.05468 -1.02234 -3.12595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000007 0.003722 0.000895 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.956316e-08 Grimme-D3 -0.0486453178 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.415228 0.000000 2.419051 1.407212 0.000000 2.422585 2.823983 2.419048 0.000000 3.403431 2.153381 1.086444 3.402969 0.000000 3.405076 3.909995 3.405034 1.086018 4.302288 0.000000 2.519489 1.482571 2.517717 4.305194 2.718498 5.391104 0.000000 2.833294 2.410759 3.683546 5.042848 4.017160 6.100597 1.349547 0.000000 1.500660 2.507083 3.788458 3.801022 4.657022 4.670901 2.894770 2.503135 0.000000 2.145966 2.914650 4.184418 4.340525 4.975733 5.200173 3.098779 2.735876 1.095580 0.000000 2.155871 3.414156 4.567387 4.032705 5.520337 4.718182 3.945366 3.465204 1.093115 1.777055 0.000000 2.503573 2.860015 4.218653 4.838697 4.850720 5.788662 2.532549 1.520250 1.595763 2.192239 2.230485 0.000000 2.733508 3.100907 4.286186 4.760459 4.925344 5.650102 2.972820 2.156672 2.193795 3.078183 2.532348 1.097301 0.000000 3.725904 4.238833 5.627481 6.079644 6.253994 6.963862 3.773793 2.550045 2.405900 2.615441 2.632211 1.460660 2.110606 0.000000 4.442140 4.879377 6.280561 6.831373 6.849818 7.725102 4.271728 3.132861 3.066229 2.698127 3.378205 2.562708 3.471596 1.472906 0.000000 5.459700 5.789369 7.185569 7.867928 7.671965 8.777162 5.001785 3.775111 4.109941 3.787793 4.388783 3.353155 4.137317 2.115076 1.097697 0.000000 4.707814 5.394817 6.773475 6.976002 7.453511 7.771601 5.033461 4.005172 3.244258 2.773755 3.261288 3.195048 4.043275 2.081909 1.103302 1.746544 0.000000 4.210202 4.438047 5.792002 6.571924 6.277077 7.512933 3.731232 2.792448 3.033961 2.407360 3.622810 2.706700 3.763815 2.161258 1.089119 1.793786 1.797170 0.000000 4.703422 5.352466 6.676610 6.869963 7.341628 7.652375 4.997704 3.769745 3.435605 3.851547 3.254637 2.529698 2.580126 1.470293 2.533529 2.740517 2.804228 3.477988 0.000000 4.468891 5.255227 6.478562 6.395102 7.219397 7.087886 5.159364 4.085300 3.374969 4.039820 2.975310 2.680676 2.354279 2.140413 3.405510 3.785324 3.550380 4.260944 1.095378 0.000000 5.496002 6.242276 7.592565 7.653462 8.289138 8.386784 5.897324 4.656153 4.110624 4.338120 3.786952 3.444967 3.628336 2.152616 2.655132 2.649231 2.596197 3.727936 1.091690 1.812310 0.000000 5.304652 5.724506 7.011525 7.473227 7.552508 8.304241 5.158931 3.875748 4.178280 4.624495 4.168112 2.932167 2.823348 2.058791 3.061858 2.970200 3.586183 3.926099 1.105881 1.751845 1.775728 0.000000 6.709504 5.347854 5.222661 7.620960 4.350061 8.583662 4.436196 5.287151 7.270065 7.186377 8.348891 6.782258 7.150869 7.744011 7.838175 8.202847 8.746656 7.026049 8.953860 9.300606 9.802497 8.785855 0.000000 7.686177 6.438543 6.461408 8.746979 5.702297 9.707928 5.463878 6.168397 8.061202 7.736357 9.153400 7.662697 8.233540 8.411261 8.182538 8.457508 9.037524 7.249332 9.714201 10.213056 10.430008 9.592812 1.837354 0.000000 8.719160 7.438754 7.360233 9.669146 6.525870 10.603040 6.491385 7.208679 9.137186 8.827944 10.230101 8.713672 9.246420 9.466110 9.242526 9.477005 10.109458 8.317077 10.744936 11.243515 11.467303 10.577828 2.443968 1.094936 0.000000 7.734876 6.572046 6.820536 9.069003 6.170692 10.075451 5.429357 5.906777 7.906842 7.529545 8.986853 7.385558 8.015829 7.968853 7.631314 7.789053 8.512884 6.716221 9.245735 9.840149 9.897656 9.077662 2.431519 1.093782 1.786184 0.000000 7.435204 6.250112 6.228502 8.387498 5.534406 9.307456 5.437883 6.232020 7.851229 7.433045 8.931846 7.665231 8.311920 8.426644 8.116582 8.485970 8.876488 7.118558 9.801222 10.283735 10.481217 9.802265 2.431535 1.093759 1.786565 1.777700 0.000000 7.850968 6.507658 6.462345 8.873678 5.587661 9.849449 5.441092 6.033851 8.302059 8.339054 9.346019 7.506770 7.725145 8.376683 8.575241 8.761195 9.586292 7.896989 9.409765 9.777674 10.281318 9.028782 1.837313 2.902719 3.041723 3.129258 3.866763 0.000000 8.860152 7.498111 7.364358 9.782239 6.434236 10.730759 6.474091 7.098865 9.341714 9.338019 10.395908 8.582893 8.817419 9.435749 9.575116 9.734740 10.580116 8.861284 10.481636 10.866740 11.336717 10.090600 2.446189 3.041255 2.773854 3.374707 4.042593 1.095009 0.000000 7.713200 6.367569 6.230505 8.602570 5.339859 9.547363 5.403030 6.016819 8.253735 8.432952 9.254780 7.412850 7.476622 8.374542 8.757674 8.979568 9.775278 8.170177 9.308391 9.572380 10.243336 8.889740 2.430310 3.865856 4.040257 4.147129 4.737640 1.093768 1.786489 0.000000 7.894900 6.634229 6.814855 9.186876 6.056559 10.207820 5.399052 5.756142 8.150254 8.153515 9.179792 7.212965 7.473664 7.924772 8.053576 8.119048 9.099202 7.418943 8.911490 9.370350 9.730826 8.459566 2.430449 3.132827 3.383042 2.965201 4.149121 1.093746 1.786969 1.776997 0.000000 7.360192 5.964545 5.395867 7.698664 4.362965 8.523650 5.452557 6.544144 8.212740 8.193797 9.256787 7.949088 8.217949 9.076638 9.272233 9.759270 10.108212 8.450799 10.284800 10.494404 11.183802 10.189213 1.837238 2.903165 3.043593 3.867174 3.128847 2.904020 3.050043 3.125807 3.867549 0.000000 7.092991 5.752747 5.093180 7.267284 4.112102 8.041283 5.427756 6.612373 8.011314 7.918172 9.041517 7.958450 8.297985 9.104436 9.234716 9.807845 9.985108 8.361212 10.379018 10.570189 11.246790 10.398912 2.430560 3.125954 3.375157 4.143273 2.956885 3.867103 4.048080 4.143982 4.738252 1.093764 0.000000 7.194087 5.791529 5.083859 7.350588 4.004029 8.135651 5.406814 6.530088 8.153113 8.277543 9.153708 7.860447 7.986073 9.079323 9.445702 9.965931 10.288651 8.708606 10.200199 10.308592 11.157284 10.079935 2.430746 3.867025 4.045257 4.738987 4.144749 3.133152 3.390796 2.960490 4.147279 1.093824 1.777695 0.000000 8.446201 7.050883 6.487046 8.774502 5.448289 9.578991 6.483020 7.519930 9.266277 9.215731 10.319486 8.956543 9.233416 10.038075 10.181236 10.608554 11.038728 9.341219 11.242376 11.489232 12.129037 11.099313 2.445619 3.047227 2.781660 4.047567 3.382352 3.043320 2.783504 3.371467 4.046450 1.094958 1.786083 1.786609 0.000000 4.435843 3.121696 3.364243 5.682473 2.817314 6.724237 2.090763 3.037575 4.943307 4.950838 6.014773 4.489919 4.884983 5.556514 5.803497 6.325371 6.673071 5.070187 6.787371 7.065719 7.664741 6.747278 2.345438 3.530861 4.492864 3.668411 3.676433 3.511950 4.480032 3.648393 3.644109 3.523615 3.670210 3.653748 4.488436 0.000000 2.793610 2.440011 1.393547 1.398039 2.152428 2.161063 3.799821 4.826407 4.293243 4.760924 4.815652 5.036436 4.986041 6.410939 7.126422 8.105757 7.456330 6.722809 7.334439 6.970580 8.209350 7.785453 6.468467 7.685419 8.544866 8.112591 7.365527 7.728930 8.586154 7.439436 8.148113 6.388802 5.973365 5.997106 7.452958 4.740477 0.000000 3.879799 3.419341 2.150393 2.158384 2.474627 2.492632 4.666277 5.781088 5.379298 5.822274 5.884211 6.082373 5.985789 7.475783 8.188942 9.157120 8.532497 7.750489 8.385695 7.995984 9.277221 8.800215 6.690060 7.949960 8.716426 8.501785 7.615515 7.945894 8.717460 7.607719 8.491734 6.306810 5.843833 5.829513 7.317689 5.265965 1.086197 0.000000 1.396592 2.443216 2.788166 1.395749 3.874517 2.154232 3.800868 4.213087 2.519100 3.132874 2.642864 3.718000 3.729608 4.828965 5.579223 6.628327 5.652688 5.426696 5.595764 5.151319 6.320228 6.288325 7.720062 8.744709 9.743909 8.899861 8.416791 8.921233 9.898127 8.715436 9.069789 8.116674 7.751325 7.864150 9.209460 5.553217 2.415408 3.401510 0.000000 2.151623 3.424061 3.875084 2.156411 4.961444 2.482525 4.668546 4.854069 2.722307 3.314646 2.401174 4.057236 4.046244 4.923124 5.660169 6.714033 5.538247 5.656774 5.506576 4.971304 6.100438 6.322678 8.739386 9.703440 10.723230 9.802684 9.353254 9.925563 10.918021 9.728036 10.019883 9.187145 8.807979 8.949019 10.279124 6.529209 3.402240 4.302446 1.086935 0.000000 4.776653 4.255479 5.381445 6.968659 5.447183 8.032245 2.896298 1.947799 4.225434 4.264224 5.062182 2.917171 3.424853 3.147017 3.356967 3.419443 4.450157 3.078600 4.120657 4.764978 4.864291 3.787662 5.204422 5.860255 6.817726 5.311983 6.179042 5.490018 6.514498 5.601348 4.885369 6.811013 7.104172 6.917450 7.617579 3.504187 6.635734 7.513849 6.155296 6.748050 0.000000 0.2973190 0.1495247 0.1054949 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= 349 349 349 349 350 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1113.14297027522 -1113.14297028 1 1.009092847725e+03 -5.854928450895e+03 2.077545955521e+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=1608516860. 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= 7.05D+02 1.71D+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= 6.55D+01 1.13D+00. 123 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 6.52D-01 8.73D-02. 123 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 2.22D-03 5.14D-03. 123 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 3.28D-06 2.02D-04. 90 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 2.97D-09 3.87D-06. 13 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 2.64D-12 1.66D-07. 3 vectors produced by pass 7 Test12= 2.02D-14 1.00D-09 XBig12= 2.77D-15 4.49D-09. 1 vectors produced by pass 8 Test12= 2.02D-14 1.00D-09 XBig12= 2.40D-17 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 722 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 359.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.662 -6.985 482.260 -0.126 -4.616 209.891 440.351 -30.050 559.290 4.825 -3.925 258.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5907.800S 2022-03-29T14:29:03.000 -10.23197 -10.23063 -10.21887 -10.21573 -10.20900 -10.20364 -10.20205 -10.20060 -10.19993 -10.19822 -10.19821 -10.19797 -6.60234 -4.76392 -4.76392 -4.76140 -4.16676 -2.35447 -2.33433 -2.33371 -0.92082 -0.88133 -0.84124 -0.80808 -0.79472 -0.78143 -0.76425 -0.75958 -0.72723 -0.71685 -0.71670 -0.68409 -0.62189 -0.61586 -0.59318 -0.57306 -0.55284 -0.53151 -0.52308 -0.50429 -0.48587 -0.48446 -0.47025 -0.46528 -0.45319 -0.45184 -0.45150 -0.44397 -0.44029 -0.43018 -0.42696 -0.42571 -0.42559 -0.42416 -0.41666 -0.41145 -0.40874 -0.39169 -0.38580 -0.36826 -0.36772 -0.36079 -0.35489 -0.34824 -0.32404 -0.32054 -0.31621 -0.30801 -0.30252 -0.29207 -0.27857 -0.26691 -0.25944 -0.23421 -0.15402 -0.06070 -0.02874 -0.02318 -0.01897 -0.01310 -0.01123 0.01931 0.03931 0.04974 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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 0.116008 0.088747 -0.195603 -0.134889 0.188096 0.155820 -0.097063 -0.100174 -0.380863 0.210008 0.199017 -0.203358 0.220966 0.294391 -0.538849 0.246227 0.244821 0.225880 -0.534862 0.232249 0.222490 0.258486 0.643774 -0.654185 0.200975 0.214399 0.214502 -0.654462 0.200772 0.214968 0.215025 -0.655471 0.214524 0.214494 0.200991 -0.180900 -0.142540 0.155369 -0.194005 0.152481 -0.078256 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 0.116008 0.088747 -0.007507 0.020931 -0.097063 -0.100174 0.028161 0.017608 0.294391 0.178080 0.178362 0.643774 -0.024308 -0.023698 -0.025463 -0.180900 0.012830 -0.041525 -0.078256 1.00000 8.24216650e-02 3.06814627e+00 9.01175415e-02 3.87662420e+02 -6.98481724e+00 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