Gaussian 16 GINC-EXP-1-22 WTGUO hexane opt TS ES64L-G16RevC.01 12-Oct-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 49 49 111 111 442 (5D, 7F) def2SVPP 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 141 C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] C1[X(C17H22O8Rh2)] RPBE1PBE def2SVPP FTS #p opt=(calcfc,ts,modredundant,noeigen,maxstep=5,notrust) freq scrf=(solvent=dichloromethane,pcm) def2svpp em=gd3bj pbe1pbe 537.9880999999998 0 1 AuxInfo=1/0/N:2;3;5;9;12;15;17;21;25;29;33;34;35;36;38;40;46;4;6;8;10;11;13;14;16;1;7;18;19;20;22;23;24;26;27;28;30;31;32;37;39;41;42;43;44;45;47;48;49/rA:49nRhC0C0O0C0O0RhO0C0O0O0C0O0O0C0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.05,-.2876,-.3184;1.8114,-1.1546,-1.0993;1.7191,-2.3239,-1.8372;1.0159,.44,1.3363;.3613,1.0478,2.2319;-.8796,1.2672,2.2181;-2.0038,.5855,.6436;-2.2252,-1.2258,1.5839;-1.3693,-2.131,1.4032;-.3403,-2.0404,.6706;-1.6228,2.3359,-.3614;-.5868,2.4393,-1.0676;.275,1.5288,-1.2527;-2.9598,-.1677,-1.0177;-2.3073,-.7574,-1.9161;-1.0554,-.9641,-1.9045;-.317,3.7601,-1.7329;.4581,4.2942,-1.1558;.0727,3.6027,-2.7505;-1.227,4.3762,-1.7605;1.1408,1.5167,3.4293;1.2608,.6687,4.1263;2.1453,1.8483,3.1257;.6062,2.3248,3.9492;-1.5551,-3.428,2.1407;-1.253,-4.2761,1.5075;-.9032,-3.424,3.032;-2.5984,-3.5434,2.4676;-3.0549,-1.2316,-3.1307;-2.9949,-.4494,-3.9081;-2.5974,-2.1474,-3.5338;-4.1145,-1.4017,-2.8908;3.132,-.635,-.705;3.4068,.7387,-.7915;4.1078,-1.4962,-.181;4.6487,1.2311,-.4009;2.6278,1.4101,-1.1627;5.3398,-.9957,.2357;3.8919,-2.5644,-.0788;5.6167,.367,.1173;4.8599,2.3013,-.4859;6.0889,-1.6741,.6547;6.5859,.7591,.4399;1.4615,-.9865,-2.2698;2.5756,-2.8702,-2.1732;.3301,-2.8643,-2.2247;-.2003,-3.1512,-1.3408;-.2184,-2.1025,-2.7383;.4438,-3.7145,-2.8643; g16 Output=Shaw_eth_TS_2.log nprocshared=16 mem=30GB #p opt=(calcfc,ts,modredundant,noeigen,maxstep=5,notrust) freq scrf=(s 1/5=1,8=5,9=1,10=4,11=1,18=120,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=202,11=2,25=1,30=1,70=2201,71=2,72=9,74=-13,124=41,140=1/1,2,3 4//1 5/5=2,38=5,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=5,9=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=202,11=2,25=1,30=1,70=2205,71=1,72=9,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7//1,2,3,16 1/5=1,8=5,9=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 hexane opt TS 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 49 103 12 12 16 12 16 103 16 12 16 16 12 16 16 12 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 12 1 1 1 102.9048000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 102.9048000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/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 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 6 7 7 7 8 9 9 11 12 12 14 15 15 17 17 17 21 21 21 25 25 25 29 29 29 33 33 34 34 35 35 36 36 38 38 40 46 46 46 2 4 7 10 13 16 3 33 44 44 45 46 5 6 21 7 8 11 14 9 10 25 12 13 17 15 16 29 18 19 20 22 23 24 26 27 28 30 31 32 34 35 36 37 38 39 40 41 40 42 43 47 48 49 2.1129 2.0495 2.4302 2.05 2.055 2.0482 1.3858 1.4729 1.2332 1.429 1.07 1.54 1.265 1.2602 1.5037 2.0513 2.0527 2.0541 2.0594 1.2588 1.2664 1.5036 1.258 1.2672 1.5033 1.2572 1.269 1.5031 1.1042 1.1009 1.0992 1.1043 1.1006 1.0995 1.1007 1.1042 1.0994 1.1045 1.1003 1.0996 1.4035 1.403 1.392 1.0933 1.3936 1.0946 1.3971 1.0941 1.3956 1.0941 1.0941 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 2 2 2 2 4 4 4 7 7 7 10 13 1 1 1 3 33 2 2 44 44 45 1 4 4 6 5 1 1 1 1 6 6 8 11 7 8 8 10 1 7 11 11 13 1 7 14 14 16 1 12 12 12 18 18 19 5 5 5 22 22 23 9 9 9 26 26 27 15 15 15 30 30 31 2 2 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 3 3 3 47 47 48 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 5 5 5 6 7 7 7 7 7 7 7 7 8 9 9 9 10 11 12 12 12 13 14 15 15 15 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 46 46 46 46 46 46 4 10 13 16 7 10 13 10 13 16 16 16 3 33 44 33 44 45 46 45 46 46 5 6 21 21 7 6 8 11 14 8 11 14 14 9 10 25 25 9 12 13 17 17 12 15 16 29 29 15 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 47 48 49 48 49 49 92.9324 89.2086 95.9317 91.613 87.201 90.2193 90.0947 87.4405 87.4179 88.2318 89.3375 89.9385 119.1772 120.2498 93.3463 119.9971 117.4135 123.0011 119.3501 121.8023 95.1423 117.6382 119.8894 125.8339 116.4457 117.7038 119.3558 87.7117 87.4481 87.463 86.6504 90.0418 89.4687 89.8131 90.1757 119.6939 125.7418 117.764 116.4779 119.6617 119.8279 125.6618 117.9294 116.3949 119.6156 120.4703 125.5851 117.8595 116.5348 119.0578 108.6431 110.3052 110.7917 107.6812 108.8471 110.4871 108.63 110.334 110.713 107.8353 108.5861 110.6555 110.3965 108.6494 110.7112 107.762 110.5298 108.7067 108.5591 110.5985 110.5975 108.0034 108.393 110.6005 120.2841 120.4644 119.1861 120.2388 118.8494 120.9104 120.4035 119.787 119.7961 120.229 119.7631 120.0006 120.0467 119.8101 120.1433 119.8605 120.0932 120.0431 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 2 4 10 6 8 2 4 10 6 8 1 1 1 7 7 1 1 1 7 7 7 16 13 14 11 7 16 13 14 11 4 2 2 1 1 4 2 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.1334 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.5455 185.1403 174.3621 174.9111 183.3545 179.494 179.4206 180.106 180.2869 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 4 4 4 10 10 10 13 13 13 16 16 16 2 7 10 13 4 4 4 4 10 10 10 10 13 13 13 13 16 16 16 16 2 4 7 16 2 4 7 16 2 7 10 13 1 1 33 33 1 1 3 3 44 44 2 2 2 44 44 44 45 45 45 1 1 4 21 4 4 4 6 6 6 5 5 5 1 6 14 1 6 14 1 8 11 7 7 8 25 8 8 8 10 10 10 7 7 11 17 11 11 11 13 13 13 7 7 14 29 14 14 14 16 16 16 2 2 35 35 2 2 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 11 11 12 12 12 12 12 12 12 12 14 14 15 15 15 15 15 15 15 15 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 16 16 16 16 3 3 3 3 33 33 33 33 33 33 46 46 46 46 46 46 46 46 46 5 5 6 6 21 21 21 21 21 21 7 7 7 8 8 8 11 11 11 14 14 14 9 9 10 10 25 25 25 25 25 25 12 12 13 13 17 17 17 17 17 17 15 15 16 16 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 3 33 44 3 33 44 3 33 44 3 33 44 5 5 5 5 6 8 11 14 6 8 11 14 6 8 11 14 6 8 11 14 9 9 9 9 12 12 12 12 15 15 15 15 45 46 45 46 34 35 34 35 34 35 47 48 49 47 48 49 47 48 49 6 21 7 7 22 23 24 22 23 24 1 8 11 9 9 9 12 12 12 15 15 15 10 25 1 1 26 27 28 26 27 28 13 17 1 1 18 19 20 18 19 20 16 29 1 1 30 31 32 30 31 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 43 147.5647 -23.7345 -148.3448 57.3856 -113.9136 121.4762 -122.0351 66.6658 -57.9445 -31.9293 156.7715 32.1613 -177.1608 -0.5153 -87.942 86.8948 0.5971 -89.5468 90.1663 -179.5089 90.9421 0.7982 -179.4887 -89.1639 -89.6241 -179.768 -0.0549 90.2699 -179.6423 90.2138 -90.0731 0.2517 178.9299 86.0002 -1.1881 -89.4477 -179.4426 -86.4845 0.7093 88.9421 176.6666 0.0175 87.477 -87.4011 -173.3758 7.8341 -2.0542 179.1557 -50.9805 126.0553 137.7919 -45.1724 61.2655 -121.6987 -65.2586 54.7414 174.7414 -113.993 6.007 126.007 115.8867 -124.1133 -4.1133 -0.0653 178.413 0.805 -177.6561 -81.8254 36.1849 159.0263 96.7812 -145.2085 -22.3671 -0.9115 86.5329 -88.3936 -0.7206 -88.4281 85.9348 -0.5837 87.1492 -87.223 -0.6287 -88.0833 86.8196 -0.0164 178.4594 1.0086 -177.4845 142.8353 -99.1955 20.1116 -38.5468 79.4224 -161.2706 1.382 -177.2074 -1.4474 177.1613 102.0418 -140.1435 -17.4819 -76.6788 41.1359 163.7975 0.8672 -177.4136 -0.5446 177.7566 93.441 -148.2333 -25.3589 -84.9963 33.3293 156.2038 179.0988 -0.4687 2.0253 -177.5421 -177.7233 0.947 -0.6553 178.0151 -1.9127 179.071 177.6457 -1.3706 -0.8327 179.2185 -179.5029 0.5483 0.4093 -178.9365 179.4233 0.0775 0.9619 -179.692 -179.0895 0.2567 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 471 A 442 A 823 471 3396.6045027158 49 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 129 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04359 0.00008 0.00016 0.00019 0.00034 0.00139 0.00321 0.00481 0.00627 0.00677 0.00754 0.00782 0.00807 0.01095 0.01211 0.01245 0.01623 0.01812 0.01830 0.01868 0.02161 0.02467 0.02552 0.02724 0.02909 0.02988 0.03023 0.03313 0.03424 0.03432 0.03537 0.03668 0.03813 0.04218 0.04335 0.04446 0.04627 0.05357 0.05362 0.05374 0.05427 0.05477 0.05554 0.05562 0.05585 0.05718 0.05926 0.06249 0.06539 0.07083 0.07311 0.08298 0.08592 0.09406 0.09735 0.10479 0.10519 0.10752 0.11126 0.11323 0.11632 0.11870 0.11903 0.12262 0.12268 0.12292 0.12296 0.12325 0.12357 0.12545 0.12678 0.12749 0.13172 0.13183 0.13191 0.13380 0.13483 0.13798 0.13832 0.13887 0.14168 0.14326 0.14629 0.14954 0.15919 0.16969 0.19121 0.19197 0.19502 0.21272 0.21489 0.21597 0.21914 0.22129 0.22253 0.22804 0.23070 0.23670 0.29409 0.30991 0.31990 0.32192 0.32196 0.32903 0.34056 0.34217 0.34236 0.34241 0.34258 0.34954 0.34989 0.35038 0.35069 0.35299 0.35317 0.35350 0.35407 0.36095 0.36250 0.36295 0.36448 0.36712 0.39737 0.41072 0.41446 0.41489 0.43314 0.43550 0.46119 0.48738 0.49227 0.52984 0.53841 0.53895 0.54081 0.56504 0.60144 0.64359 0.64606 0.65519 2.24237 2.439218966e-12 0.00000000e+00 Linear search 1 2 0.00018794 0.00000005 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 3.97186 3.87405 4.60967 3.87671 3.88322 3.88392 2.64399 2.79464 2.35968 2.65109 2.08805 2.80691 2.39055 2.38050 2.84186 3.87803 3.88172 3.88109 3.88776 2.37801 2.39272 2.84213 2.37783 2.39292 2.84225 2.37550 2.39643 2.84163 2.08591 2.08163 2.07694 2.07854 2.07874 2.08712 2.08002 2.08688 2.07771 2.08684 2.08005 2.07770 2.65041 2.65109 2.63135 2.06374 2.63416 2.06872 2.63998 2.06788 2.63650 2.06766 2.06758 2.09086 2.07428 2.08393 1.57561 1.57632 1.66339 1.66059 1.51975 1.55816 1.58221 1.52254 1.52101 1.52755 1.58821 1.54537 2.17836 2.04959 1.81474 2.03578 1.96417 2.05038 2.21383 1.97006 1.85974 2.01844 2.09438 2.19677 2.03313 2.05289 2.08497 1.52857 1.52533 1.52673 1.52049 1.57167 1.56451 1.56601 1.57272 2.08890 2.19594 2.05570 2.03124 2.09131 2.08928 2.19566 2.05886 2.02853 2.09102 2.09654 2.19399 2.05708 2.03184 2.08617 1.89999 1.92004 1.93517 1.87640 1.90624 1.92483 1.93078 1.92982 1.89328 1.93233 1.89015 1.88604 1.92714 1.89602 1.93244 1.88219 1.92964 1.89509 1.89654 1.92803 1.93170 1.88194 1.89526 1.92908 2.12158 2.08245 2.07798 2.09909 2.07865 2.10532 2.10343 2.08689 2.09266 2.10043 2.08846 2.09422 2.09560 2.09032 2.09726 2.08941 2.09697 2.09678 1.85699 1.95736 1.93875 1.89379 1.86962 1.94254 3.09536 3.23620 3.23971 3.04905 3.05206 3.18381 3.14696 3.14229 3.14188 3.14323 2.32641 -0.59681 -2.77929 0.76822 -2.15500 1.94572 -2.37407 0.98589 -1.19658 -0.82055 2.53942 0.35694 -3.09544 0.00394 -1.51918 1.52429 -0.01162 -1.58521 1.55474 3.12969 1.54898 -0.02462 3.11534 -1.59291 -1.59640 3.11319 -0.03004 1.54490 3.13931 1.56571 -1.57752 -0.00257 3.11877 1.54323 0.02293 -1.50372 -3.05317 -1.47647 0.04264 1.57138 3.10677 0.00713 1.52886 -1.51492 -3.00033 0.10452 -0.07555 3.02929 -1.11060 1.97824 2.23133 -0.96302 0.99544 -2.19891 -1.86294 0.20510 2.39124 -2.83560 -0.76756 1.41858 1.24249 -2.97266 -0.78652 0.01467 -3.09578 -0.02907 3.08107 -2.68047 -0.53338 1.53188 0.48960 2.63669 -1.58123 0.02385 1.54910 -1.50310 0.03608 -1.49240 1.55674 0.02936 1.55816 -1.49100 -0.00101 -1.52653 1.52556 -0.02978 3.08427 -0.00094 -3.11534 2.52048 -1.70202 0.37752 -0.64603 1.41465 -2.78900 -0.00415 -3.12742 -0.03338 3.09017 1.89440 -2.33687 -0.20300 -1.23062 0.82129 2.95516 0.00734 -3.10779 -0.01050 3.10496 1.70595 -2.51602 -0.37366 -1.41164 0.64957 2.79193 3.11666 -0.00777 0.02769 -3.09673 -3.09606 0.02325 -0.00589 3.11342 -0.02879 3.12621 3.09537 -0.03282 -0.01497 3.12948 -3.13420 0.01024 0.00771 -3.12619 3.13585 0.00195 0.01411 -3.13517 -3.13034 0.00356 -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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 -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 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-0.00010 -0.00009 -0.00009 -0.00009 -0.00008 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 3.97186 3.87405 4.60967 3.87670 3.88322 3.88392 2.64399 2.79464 2.35968 2.65110 2.08805 2.80691 2.39056 2.38050 2.84186 3.87803 3.88172 3.88109 3.88777 2.37801 2.39272 2.84213 2.37783 2.39292 2.84225 2.37550 2.39643 2.84163 2.08591 2.08164 2.07693 2.07854 2.07875 2.08712 2.08002 2.08688 2.07771 2.08684 2.08005 2.07770 2.65041 2.65109 2.63135 2.06374 2.63416 2.06872 2.63998 2.06788 2.63650 2.06766 2.06758 2.09086 2.07428 2.08393 1.57561 1.57632 1.66339 1.66059 1.51975 1.55816 1.58221 1.52254 1.52101 1.52755 1.58821 1.54537 2.17836 2.04958 1.81473 2.03579 1.96417 2.05038 2.21383 1.97006 1.85974 2.01844 2.09438 2.19677 2.03312 2.05290 2.08497 1.52857 1.52533 1.52673 1.52049 1.57167 1.56451 1.56601 1.57271 2.08890 2.19594 2.05570 2.03124 2.09131 2.08927 2.19566 2.05888 2.02851 2.09103 2.09654 2.19399 2.05707 2.03184 2.08617 1.90001 1.92000 1.93518 1.87638 1.90628 1.92481 1.93079 1.92980 1.89328 1.93233 1.89018 1.88602 1.92713 1.89602 1.93244 1.88219 1.92964 1.89510 1.89653 1.92804 1.93170 1.88194 1.89525 1.92908 2.12158 2.08245 2.07798 2.09909 2.07865 2.10532 2.10343 2.08689 2.09266 2.10043 2.08846 2.09422 2.09560 2.09032 2.09726 2.08941 2.09697 2.09678 1.85699 1.95736 1.93875 1.89379 1.86962 1.94254 3.09536 3.23620 3.23971 3.04905 3.05206 3.18381 3.14696 3.14229 3.14189 3.14323 2.32642 -0.59680 -2.77927 0.76824 -2.15498 1.94573 -2.37405 0.98591 -1.19656 -0.82053 2.53943 0.35696 -3.09551 0.00386 -1.51926 1.52422 -0.01155 -1.58515 1.55481 3.12974 1.54904 -0.02456 3.11540 -1.59285 -1.59634 3.11325 -0.02998 1.54496 3.13937 1.56578 -1.57745 -0.00252 3.11869 1.54316 0.02286 -1.50379 -3.05325 -1.47656 0.04255 1.57130 3.10671 0.00707 1.52880 -1.51498 -3.00034 0.10451 -0.07556 3.02929 -1.11059 1.97825 2.23134 -0.96301 0.99544 -2.19891 -1.86295 0.20509 2.39123 -2.83561 -0.76757 1.41857 1.24248 -2.97267 -0.78653 0.01471 -3.09575 -0.02903 3.08112 -2.68091 -0.53383 1.53140 0.48916 2.63624 -1.58172 0.02378 1.54903 -1.50318 0.03601 -1.49248 1.55666 0.02930 1.55810 -1.49106 -0.00109 -1.52660 1.52549 -0.02974 3.08432 -0.00091 -3.11531 2.52039 -1.70212 0.37743 -0.64613 1.41455 -2.78909 -0.00414 -3.12746 -0.03332 3.09029 1.89521 -2.33609 -0.20227 -1.22987 0.82202 2.95584 0.00739 -3.10773 -0.01048 3.10497 1.70585 -2.51612 -0.37375 -1.41173 0.64948 2.79185 3.11666 -0.00777 0.02769 -3.09673 -3.09605 0.02325 -0.00589 3.11342 -0.02879 3.12621 3.09537 -0.03282 -0.01497 3.12948 -3.13420 0.01024 0.00771 -3.12619 3.13585 0.00195 0.01411 -3.13517 -3.13034 0.00356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000002 0.001571 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.504134e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 6 7 7 7 8 9 9 11 12 12 14 15 15 17 17 17 21 21 21 25 25 25 29 29 29 33 33 34 34 35 35 36 36 38 38 40 46 46 46 2 4 7 10 13 16 3 33 44 44 45 46 5 6 21 7 8 11 14 9 10 25 12 13 17 15 16 29 18 19 20 22 23 24 26 27 28 30 31 32 34 35 36 37 38 39 40 41 40 42 43 47 48 49 2.1018 2.0501 2.4393 2.0515 2.0549 2.0553 1.3991 1.4789 1.2487 1.4029 1.1049 1.4854 1.265 1.2597 1.5038 2.0522 2.0541 2.0538 2.0573 1.2584 1.2662 1.504 1.2583 1.2663 1.5041 1.2571 1.2681 1.5037 1.1038 1.1016 1.0991 1.0999 1.1 1.1045 1.1007 1.1043 1.0995 1.1043 1.1007 1.0995 1.4025 1.4029 1.3925 1.0921 1.3939 1.0947 1.397 1.0943 1.3952 1.0942 1.0941 1.1064 1.0977 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 2 2 2 2 4 4 4 7 7 7 10 13 1 1 1 3 33 2 2 44 44 45 1 4 4 6 5 1 1 1 1 6 6 8 11 7 8 8 10 1 7 11 11 13 1 7 14 14 16 1 12 12 12 18 18 19 5 5 5 22 22 23 9 9 9 26 26 27 15 15 15 30 30 31 2 2 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 3 3 3 47 47 48 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 5 5 5 6 7 7 7 7 7 7 7 7 8 9 9 9 10 11 12 12 12 13 14 15 15 15 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 46 46 46 46 46 46 4 10 13 16 7 10 13 10 13 16 16 16 3 33 44 33 44 45 46 45 46 46 5 6 21 21 7 6 8 11 14 8 11 14 14 9 10 25 25 9 12 13 17 17 12 15 16 29 29 15 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 47 48 49 48 49 49 90.2757 90.3164 95.3052 95.1448 87.0751 89.2758 90.6541 87.235 87.1474 87.5221 90.9975 88.5433 124.8108 117.4326 103.9768 116.6418 112.5386 117.4782 126.8431 112.8761 106.5554 115.6482 119.9992 125.8658 116.4896 117.6219 119.4602 87.5803 87.3951 87.4749 87.1176 90.0501 89.6397 89.7257 90.1101 119.6851 125.8182 117.7827 116.3817 119.8234 119.7067 125.8021 117.9642 116.226 119.8069 120.1227 125.7065 117.8617 116.4157 119.5289 108.8613 110.01 110.8773 107.5096 109.2193 110.2849 110.6254 110.5703 108.4771 110.7142 108.2979 108.062 110.4169 108.6338 110.7206 107.8416 110.5603 108.5809 108.6637 110.4682 110.678 107.8271 108.5901 110.5281 121.5574 119.3154 119.0595 120.2688 119.0977 120.6261 120.5176 119.5698 119.9003 120.3459 119.6598 119.9898 120.069 119.7667 120.164 119.7142 120.1474 120.1368 106.3977 112.1486 111.0824 108.506 107.1215 111.2996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A99 A100 A101 A102 A103 A104 A105 A106 A107 2 4 10 6 8 2 4 10 6 1 1 1 7 7 1 1 1 7 7 16 13 14 11 7 16 13 14 4 2 2 1 1 4 2 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.3508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.4205 185.6216 174.6979 174.87 182.4188 180.3073 180.0402 180.0167 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 4 4 4 10 10 10 13 13 13 16 16 16 2 7 10 13 4 4 4 4 10 10 10 10 13 13 13 13 16 16 16 16 2 4 7 16 2 4 7 16 2 7 10 13 1 1 33 33 1 1 3 3 44 44 2 2 2 44 44 44 45 45 45 1 1 4 21 4 4 4 6 6 6 5 5 5 1 6 14 1 6 14 1 8 11 7 7 8 25 8 8 8 10 10 10 7 7 11 17 11 11 11 13 13 13 7 7 14 29 14 14 14 16 16 16 2 2 35 35 2 2 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 11 11 12 12 12 12 12 12 12 12 14 14 15 15 15 15 15 15 15 15 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 16 16 16 16 3 3 3 3 33 33 33 33 33 33 46 46 46 46 46 46 46 46 46 5 5 6 6 21 21 21 21 21 21 7 7 7 8 8 8 11 11 11 14 14 14 9 9 10 10 25 25 25 25 25 25 12 12 13 13 17 17 17 17 17 17 15 15 16 16 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 3 33 44 3 33 44 3 33 44 3 33 44 5 5 5 5 6 8 11 14 6 8 11 14 6 8 11 14 6 8 11 14 9 9 9 9 12 12 12 12 15 15 15 15 45 46 45 46 34 35 34 35 34 35 47 48 49 47 48 49 47 48 49 6 21 7 7 22 23 24 22 23 24 1 8 11 9 9 9 12 12 12 15 15 15 10 25 1 1 26 27 28 26 27 28 13 17 1 1 18 19 20 18 19 20 16 29 1 1 30 31 32 30 31 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 133.2932 -34.1949 -159.2413 44.0159 -123.4722 111.4814 -136.0243 56.4876 -68.5588 -47.0141 145.4978 20.4514 -177.3557 0.2255 -87.0427 87.3356 -0.6655 -90.8259 89.0802 179.3178 88.7499 -1.4105 178.4956 -91.2668 -91.4671 178.3725 -1.7214 88.5162 179.8692 89.7088 -90.385 -0.1475 178.6922 88.4204 1.3139 -86.1567 -174.9335 -84.5958 2.4428 90.0337 178.005 0.4086 87.5974 -86.7983 -171.9063 5.9883 -4.3289 173.5657 -63.6326 113.3447 127.8459 -55.1768 57.0345 -125.9882 -106.7387 11.7513 137.0079 -162.468 -43.9781 81.2786 71.1893 -170.3207 -45.0641 0.8407 -177.3752 -1.6654 176.5325 -153.5794 -30.5604 87.7704 28.0523 151.0714 -90.5979 1.3665 88.7571 -86.1213 2.0673 -85.5082 89.1944 1.6822 89.276 -85.4277 -0.0579 -87.4635 87.4082 -1.7064 176.7159 -0.0541 -178.496 144.4131 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3(BJ) -0.0648911650 PCM UFF Total charges None Matrix inversion 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 0 0 0 0 0 0 0 0 537.9880999999998 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0.2186908 0.1375977 0.1288757 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 468 468 468 468 468 MxSgAt= 49 MxSgA2= 49. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 468 468 468 468 468 MxSgAt= 49 MxSgA2= 49. 1 Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. 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. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. 15100 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4026531840 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 144 vectors produced by pass 0 Test12= 3.67D-14 1.00D-09 XBig12= 1.30D-01 9.68D-02. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 3.67D-14 1.00D-09 XBig12= 3.65D-02 3.63D-02. 144 vectors produced by pass 2 Test12= 3.67D-14 1.00D-09 XBig12= 5.64D-04 4.29D-03. 144 vectors produced by pass 3 Test12= 3.67D-14 1.00D-09 XBig12= 3.61D-06 2.68D-04. 144 vectors produced by pass 4 Test12= 3.67D-14 1.00D-09 XBig12= 1.40D-08 1.91D-05. 144 vectors produced by pass 5 Test12= 3.67D-14 1.00D-09 XBig12= 3.05D-11 8.37D-07. 63 vectors produced by pass 6 Test12= 3.67D-14 1.00D-09 XBig12= 5.02D-14 2.72D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 927 with 150 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 512.935 -58.058 426.505 6.514 2.486 325.801 -1.83348146e+00 1.91271804e+00 -8.41591064e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 45 6 6 8 6 8 45 8 6 8 8 6 8 8 6 8 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 1 6 1 1 1 0.001296380 0.000341174 0.002956405 0.002527595 0.004324466 -0.006244514 -0.051420601 -0.002212457 0.001959157 -0.000208127 -0.000273357 -0.000667006 -0.000490919 0.000125637 0.000185023 0.000263738 -0.000175465 -0.000027244 -0.000967955 0.001360589 0.000989829 0.000248035 -0.000664131 -0.000329122 -0.001055122 0.000355970 0.001230014 0.000218890 0.000584031 0.001785915 0.000298075 0.000052499 -0.000288795 -0.000273454 -0.000080964 0.000249433 0.000369655 -0.000241014 -0.000416553 -0.000448107 -0.002175063 -0.000256442 -0.003142285 0.004863695 0.001378355 -0.030251346 0.041744600 0.011383585 0.000032407 0.000015652 -0.000043531 -0.000010351 0.000013314 -0.000002950 0.000022653 0.000022680 -0.000012212 -0.000011033 -0.000003229 0.000011924 0.000059365 -0.000035458 -0.000051642 0.000004853 0.000010627 0.000000450 0.000010537 -0.000007447 0.000029765 -0.000001136 -0.000009365 -0.000023093 0.000047443 0.000032836 -0.000148406 0.000034150 -0.000093823 -0.000007921 0.000005359 -0.000012533 -0.000024190 0.000019996 0.000025483 -0.000006443 0.000479249 0.000264412 0.000221230 0.000066010 -0.000116415 -0.000015485 -0.000244906 -0.000485572 -0.000404879 0.000157066 -0.000074545 0.000050599 0.000134768 0.000509760 0.000313010 0.000690101 -0.000346231 -0.000184313 -0.000350644 0.000446560 0.000130563 -0.000106125 0.000005122 0.000116588 0.000030979 -0.000012403 -0.000044450 0.000268258 0.000284985 -0.000099742 -0.000093863 -0.000027374 -0.000018531 0.000305217 -0.000090166 0.000162869 0.000058327 0.000073975 0.000022284 0.000092470 -0.000018066 -0.000012340 0.000038384 0.000006237 0.000008810 0.009513648 0.007280419 0.006021312 0.021382191 -0.009074746 -0.006545217 0.059967294 -0.020140384 -0.007167533 -0.011672976 -0.002900656 0.016896355 -0.003112710 -0.002821968 -0.010810593 0.005218567 -0.020651890 -0.012250329 0.059967294 0.008865544 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) Closed 1 1 1 -1481.77788913507 -1481.77788938154 -0.000000246470 -1481.77788938518 -0.000000003646 -1481.77788938535 -0.000000000172 -1481.77788938536 -0.000000000009 -1481.77788938540 -0.000000000039 -1481.77788939 6 1.331167372655e+03 -1.018815583625e+04 3.990360255454e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4026074132 LenY= 4025851820 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT217996.700S 2023-10-12T19:43:53.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 21 25 29 33 34 35 36 38 40 46 Rh C C O C O Rh O C O O C O O C O C C C C C C C C C C C 0.152323 0.125048 -0.052663 -0.368908 0.345725 -0.380378 0.515628 -0.376969 0.349348 -0.377290 -0.375018 0.347818 -0.381409 -0.375622 0.369991 -0.416872 0.138254 0.139065 0.140461 0.140176 0.082793 0.035059 -0.035661 -0.001788 0.003143 0.014454 0.243292 -0.00000 -19.22538 -19.22345 -19.22258 -19.22242 -19.22191 -19.22137 -19.22104 -19.21969 -10.36121 -10.35945 -10.35928 -10.35775 -10.31537 -10.28118 -10.25603 -10.24431 -10.24209 -10.24150 -10.24090 -10.24003 -10.23902 -10.23109 -10.23031 -10.22991 -10.22846 -3.30357 -3.25488 -2.04699 -2.04537 -2.03826 -2.00479 -2.00472 -1.98020 -1.10844 -1.10265 -1.10172 -1.10050 -1.01660 -1.01148 -1.00945 -1.00885 -0.90173 -0.86754 -0.78290 -0.76728 -0.75755 -0.75555 -0.75396 -0.75308 -0.72848 -0.63104 -0.62612 -0.58681 -0.57507 -0.57345 -0.56261 -0.56161 -0.54942 -0.53909 -0.52991 -0.50824 -0.50544 -0.50131 -0.49786 -0.49513 -0.49291 -0.49131 -0.48456 -0.48317 -0.48085 -0.48020 -0.47092 -0.46745 -0.45743 -0.44180 -0.43760 -0.42213 -0.41805 -0.41747 -0.41667 -0.41531 -0.40911 -0.39841 -0.39772 -0.39615 -0.38847 -0.38421 -0.37813 -0.37618 -0.36454 -0.36353 -0.35768 -0.35343 -0.33497 -0.33396 -0.33355 -0.32996 -0.32902 -0.32814 -0.31590 -0.31510 -0.30749 -0.27790 -0.27389 -0.27345 -0.27094 -0.26713 -0.22600 -0.21680 -0.21520 -0.21438 -0.06238 -0.04724 -0.04064 -0.01135 -0.01076 0.00957 0.01430 0.01551 0.02231 0.02820 0.03568 0.04482 0.06254 0.06434 0.06732 0.08032 0.09157 0.09816 0.10519 0.10967 0.12370 0.12727 0.13328 0.13673 0.13884 0.14357 0.14664 0.14681 0.14934 0.15190 0.15497 0.15718 0.15965 0.16673 0.16841 0.17451 0.17858 0.18162 0.18784 0.19978 0.20876 0.22033 0.22853 0.23350 0.23681 0.24168 0.24955 0.25377 0.26485 0.29384 0.29583 0.30644 0.31657 0.32595 0.33818 0.34178 0.34431 0.37359 0.38241 0.38571 0.39015 0.39164 0.39846 0.40357 0.41431 0.41851 0.42318 0.43587 0.43717 0.44140 0.44632 0.44733 0.45370 0.46011 0.47102 0.47260 0.47860 0.48408 0.49136 0.49354 0.49800 0.50126 0.51146 0.52114 0.52274 0.53488 0.53670 0.54722 0.55067 0.55553 0.55781 0.56477 0.56588 0.56760 0.57177 0.58309 0.58892 0.60401 0.60848 0.60944 0.61796 0.62723 0.63139 0.63481 0.63924 0.64168 0.64563 0.65003 0.65643 0.66034 0.66835 0.66931 0.67313 0.67838 0.68691 0.69222 0.69735 0.69991 0.70207 0.70388 0.70894 0.71286 0.71620 0.71887 0.71984 0.72368 0.72597 0.72947 0.73126 0.73473 0.73522 0.73864 0.74101 0.74673 0.75474 0.75764 0.76295 0.76550 0.76798 0.77941 0.78614 0.78837 0.79209 0.80083 0.81523 0.83270 0.84359 0.84697 0.85259 0.85435 0.86292 0.87696 0.88590 0.89594 0.89940 0.91765 0.92545 0.96097 0.96820 1.00524 1.01936 1.04470 1.06688 1.07732 1.10091 1.10390 1.13090 1.14119 1.15119 1.16677 1.16854 1.17617 1.17762 1.19844 1.21005 1.22651 1.23475 1.25815 1.26013 1.27760 1.28490 1.29780 1.31441 1.32737 1.34456 1.35336 1.37727 1.38510 1.39247 1.39362 1.42921 1.43480 1.44069 1.47379 1.48392 1.49328 1.50322 1.50743 1.51023 1.51788 1.52481 1.53438 1.55420 1.57980 1.60271 1.60475 1.60672 1.61270 1.62505 1.63939 1.64535 1.66275 1.68981 1.70498 1.72697 1.73381 1.75518 1.77053 1.78372 1.79189 1.79832 1.80272 1.81976 1.82282 1.82795 1.83747 1.84135 1.84254 1.87996 1.88425 1.89211 1.89961 1.93066 1.95651 1.97235 1.99017 1.99404 2.00231 2.00823 2.02686 2.03441 2.04289 2.07613 2.08287 2.08892 2.10167 2.11034 2.11227 2.13045 2.13383 2.14344 2.14815 2.15629 2.16443 2.16825 2.17805 2.20787 2.21723 2.22708 2.23172 2.26196 2.27714 2.27752 2.28118 2.29644 2.30381 2.31650 2.32510 2.34413 2.37550 2.43114 2.43271 2.43871 2.44003 2.46682 2.46766 2.47688 2.52686 2.58306 2.61723 2.62964 2.63064 2.63672 2.64436 2.65180 2.66824 2.67407 2.67962 2.69771 2.70607 2.72246 2.73329 2.76885 2.77875 2.79028 2.79244 2.81864 2.82625 2.83104 2.83346 2.85648 2.89242 2.92522 2.96010 2.96672 2.96880 2.97483 3.06929 3.08576 3.08926 3.09443 3.11256 3.19347 3.20301 3.20544 3.20652 3.37201 3.37348 3.37835 3.38235 3.40671 3.57781 3.58047 3.58272 3.58805 3.66255 3.66916 3.67872 3.68919 48.71959 48.92828 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Rh C C O C O Rh O C O O C O O C O C H H H C H H H C H H H C H H H C C C C H C H C H H H H H C H H H 0.140229 -0.201081 -0.205803 -0.369855 0.343136 -0.380654 0.533043 -0.378699 0.351131 -0.380489 -0.376631 0.346898 -0.382379 -0.374988 0.350560 -0.388097 -0.347431 0.168788 0.159833 0.153145 -0.344669 0.154563 0.155835 0.170978 -0.347086 0.156738 0.171491 0.154741 -0.345315 0.171628 0.156346 0.155604 0.064593 -0.109151 -0.139300 -0.109700 0.133836 -0.108659 0.110229 -0.101964 0.109916 0.111784 0.113390 0.317618 0.169747 -0.311078 0.182886 0.230242 0.164103 -0.00000 -2.24175578e+00 2.22583987e+00 -9.84023550e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6980 5.6575 -2.5011 8.4101 -181.0757 -158.8756 -169.0261 6.4828 -5.4214 1.2294 -11.4165 10.7835 0.6330 6.4828 -5.4214 1.2294 63.9004 20.3662 12.4967 8.8040 4.3024 7.6221 48.6726 -4.7357 -12.7253 1.1187 -6235.6003 -3117.3568 -2657.9220 61.1361 -134.1831 -73.0076 -8.2650 -33.7355 5.5859 -1556.4691 -1505.3205 -927.9442 17.3203 44.0638 27.1418 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1481.7778894 5.097E-9 6.281E-6 -8.336525,8.2294975,0.1070275,2.9829598,5.4447491,1.1931734 C01 [X(C17H22O8Rh2)] 2.254215 -1.8019147 -1.6185649 0.000001114 -0.000000673 0.000000635 0.000001150 0.000001153 0.000003601 -0.000000411 -0.000001986 0.000005855 -0.000004003 -0.000001051 0.000001321 -0.000005306 0.000002499 -0.000001408 -0.000004909 0.000004504 -0.000005001 -0.000001004 0.000004296 -0.000007762 -0.000006220 0.000005788 -0.000007394 -0.000007131 0.000004464 -0.000004661 -0.000006235 0.000001739 -0.000003277 0.000003594 0.000003322 -0.000007995 0.000006077 0.000001067 -0.000004996 0.000005951 0.000000388 -0.000001171 0.000002142 0.000004944 -0.000009823 0.000005031 0.000002611 -0.000008398 0.000007247 -0.000001594 -0.000008252 0.000009456 0.000000643 -0.000004447 0.000009446 -0.000000744 -0.000002218 0.000013511 -0.000000625 -0.000003583 0.000010902 0.000001799 -0.000007305 -0.000008414 0.000001536 0.000000960 -0.000010471 0.000002635 -0.000000849 -0.000009677 -0.000000404 0.000004001 -0.000005463 0.000000160 0.000001073 -0.000011546 0.000005142 -0.000004814 -0.000011330 0.000004230 -0.000003687 -0.000013763 0.000004485 -0.000003365 -0.000012298 0.000007167 -0.000007372 0.000007160 0.000004235 -0.000010336 0.000010797 0.000003570 -0.000010429 0.000006819 0.000003503 -0.000008683 0.000006552 0.000006361 -0.000013445 0.000001033 -0.000003619 0.000006157 0.000004627 -0.000005003 0.000006816 -0.000002228 -0.000005164 0.000009977 0.000004415 -0.000006631 0.000010157 0.000006963 -0.000004054 0.000004723 -0.000002225 -0.000006866 0.000013061 -0.000004965 -0.000004621 0.000010046 0.000001059 -0.000007585 0.000013118 0.000007108 -0.000007206 0.000010108 -0.000004960 -0.000007645 0.000015356 0.000001084 -0.000008960 0.000015462 0.000005670 -0.000004344 0.000002552 0.000000999 -0.000004576 0.000008277 -0.000003391 0.000003500 -0.000000229 -0.000003515 -0.000001269 0.000003239 -0.000001631 0.000000413 0.000002040 0.000001188 -0.000001534 0.000002365 537.9880999999998 AuxInfo=1/0/N:2;3;5;9;12;15;17;21;25;29;33;34;35;36;38;40;46;4;6;8;10;11;13;14;16;1;7;18;19;20;22;23;24;26;27;28;30;31;32;37;39;41;42;43;44;45;47;48;49/rA:49nRhC0C0O0C0O0RhO0C0O0O0C0O0O0C0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0042,-.337,-.3351;1.7574,-1.2032,-1.1054;1.8347,-2.4794,-1.6738;1.0199,.2468,1.3472;.406,.8327,2.2853;-.8251,1.0985,2.3089;-1.9944,.6092,.6949;-2.3407,-1.246,1.506;-1.5202,-2.1782,1.3024;-.472,-2.1017,.5964;-1.4957,2.3937,-.191;-.4772,2.4614,-.9268;.3119,1.5065,-1.1892;-3.0101,.0455,-1.0031;-2.4023,-.5337,-1.9387;-1.1694,-.8304,-1.9486;-.1379,3.7918,-1.5408;.7626,4.1943,-1.0452;.1005,3.6644,-2.6087;-.9669,4.5028,-1.4177;1.2385,1.2804,3.455;.6274,1.3328,4.368;2.0964,.6072,3.5991;1.6286,2.2912,3.2404;-1.7762,-3.4973,1.978;-1.4702,-4.3289,1.325;-1.1666,-3.5471,2.8974;-2.836,-3.5935,2.2546;-3.1845,-.8833,-3.1745;-3.0114,-.1017,-3.9352;-2.8381,-1.8415,-3.591;-4.2608,-.9254,-2.9538;3.0405,-.5381,-.792;3.3241,.7594,-1.2429;3.9718,-1.1935,.0273;4.5289,1.3715,-.9071;2.5813,1.2864,-1.8456;5.1656,-.5677,.383;3.7473,-2.1959,.4058;5.4513,.7133,-.0901;4.746,2.3785,-1.2763;5.8781,-1.0858,1.032;6.3906,1.2031,.1835;1.5435,-1.276,-2.3335;2.8397,-2.8696,-1.916;.703,-3.3999,-1.9534;.7624,-4.2063,-1.1981;-.2699,-2.9014,-1.855;.8122,-3.8735,-2.9433; Gaussian 16 GINC-EXP-1-22 WTGUO hexane opt TS ES64L-G16RevC.01 141 C1[X(C17H22O8Rh2)] RPBE1PBE def2SVPP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVPPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 537.9880999999998 AuxInfo=1/0/N:2;3;5;9;12;15;17;21;25;29;33;34;35;36;38;40;46;4;6;8;10;11;13;14;16;1;7;18;19;20;22;23;24;26;27;28;30;31;32;37;39;41;42;43;44;45;47;48;49/rA:49nRhC0C0O0C0O0RhO0C0O0O0C0O0O0C0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0042,-.337,-.3351;1.7574,-1.2032,-1.1054;1.8347,-2.4794,-1.6738;1.0199,.2468,1.3472;.406,.8327,2.2853;-.8251,1.0985,2.3089;-1.9944,.6092,.6949;-2.3407,-1.246,1.506;-1.5202,-2.1782,1.3024;-.472,-2.1017,.5964;-1.4957,2.3937,-.191;-.4772,2.4614,-.9268;.3119,1.5065,-1.1892;-3.0101,.0455,-1.0031;-2.4023,-.5337,-1.9387;-1.1694,-.8304,-1.9486;-.1379,3.7918,-1.5408;.7626,4.1943,-1.0452;.1005,3.6644,-2.6087;-.9669,4.5028,-1.4177;1.2385,1.2804,3.455;.6274,1.3328,4.368;2.0964,.6072,3.5991;1.6286,2.2912,3.2404;-1.7762,-3.4973,1.978;-1.4702,-4.3289,1.325;-1.1666,-3.5471,2.8974;-2.836,-3.5935,2.2546;-3.1845,-.8833,-3.1745;-3.0114,-.1017,-3.9352;-2.8381,-1.8415,-3.591;-4.2608,-.9254,-2.9538;3.0405,-.5381,-.792;3.3241,.7594,-1.2429;3.9718,-1.1935,.0273;4.5289,1.3715,-.9071;2.5813,1.2864,-1.8456;5.1656,-.5677,.383;3.7473,-2.1959,.4058;5.4513,.7133,-.0901;4.746,2.3785,-1.2763;5.8781,-1.0858,1.032;6.3906,1.2031,.1835;1.5435,-1.276,-2.3335;2.8397,-2.8696,-1.916;.703,-3.3999,-1.9534;.7624,-4.2063,-1.1981;-.2699,-2.9014,-1.855;.8122,-3.8735,-2.9433; hexane opt TS Redundant internal coordinates found in file. (old form). 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 49 103 12 12 16 12 16 103 16 12 16 16 12 16 16 12 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 12 1 1 1 102.9048000 12.0000000 12.0000000 15.9949146 12.0000000 15.9949146 102.9048000 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 0 1 1 1 229.5000000 3.6000000 3.6000000 5.6000000 3.6000000 5.6000000 229.5000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 5.6000000 5.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe) Structure from the checkpoint file: "/scratch/wtguo/job_25674290/Gau-1641056.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 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 6 7 7 7 8 9 9 11 12 12 14 15 15 17 17 17 21 21 21 25 25 25 29 29 29 33 33 34 34 35 35 36 36 38 38 40 46 46 46 2 4 7 10 13 16 3 33 44 44 45 46 5 6 21 7 8 11 14 9 10 25 12 13 17 15 16 29 18 19 20 22 23 24 26 27 28 30 31 32 34 35 36 37 38 39 40 41 40 42 43 47 48 49 2.1018 2.0501 2.4393 2.0515 2.0549 2.0553 1.3991 1.4789 1.2487 1.4029 1.1049 1.4854 1.265 1.2597 1.5038 2.0522 2.0541 2.0538 2.0573 1.2584 1.2662 1.504 1.2583 1.2663 1.5041 1.2571 1.2681 1.5037 1.1038 1.1016 1.0991 1.0999 1.1 1.1045 1.1007 1.1043 1.0995 1.1043 1.1007 1.0995 1.4025 1.4029 1.3925 1.0921 1.3939 1.0947 1.397 1.0943 1.3952 1.0942 1.0941 1.1064 1.0977 1.1028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 2 2 2 2 4 4 4 7 7 7 10 13 1 1 1 3 33 2 2 44 44 45 1 4 4 6 5 1 1 1 1 6 6 8 11 7 8 8 10 1 7 11 11 13 1 7 14 14 16 1 12 12 12 18 18 19 5 5 5 22 22 23 9 9 9 26 26 27 15 15 15 30 30 31 2 2 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 3 3 3 47 47 48 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 5 5 5 6 7 7 7 7 7 7 7 7 8 9 9 9 10 11 12 12 12 13 14 15 15 15 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 46 46 46 46 46 46 4 10 13 16 7 10 13 10 13 16 16 16 3 33 44 33 44 45 46 45 46 46 5 6 21 21 7 6 8 11 14 8 11 14 14 9 10 25 25 9 12 13 17 17 12 15 16 29 29 15 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 47 48 49 48 49 49 90.2757 90.3164 95.3052 95.1448 87.0751 89.2758 90.6541 87.235 87.1474 87.5221 90.9975 88.5433 124.8108 117.4326 103.9768 116.6418 112.5386 117.4782 126.8431 112.8761 106.5554 115.6482 119.9992 125.8658 116.4896 117.6219 119.4602 87.5803 87.3951 87.4749 87.1176 90.0501 89.6397 89.7257 90.1101 119.6851 125.8182 117.7827 116.3817 119.8234 119.7067 125.8021 117.9642 116.226 119.8069 120.1227 125.7065 117.8617 116.4157 119.5289 108.8613 110.01 110.8773 107.5096 109.2193 110.2849 110.6254 110.5703 108.4771 110.7142 108.2979 108.062 110.4169 108.6338 110.7206 107.8416 110.5603 108.5809 108.6637 110.4682 110.678 107.8271 108.5901 110.5281 121.5574 119.3154 119.0595 120.2688 119.0977 120.6261 120.5176 119.5698 119.9003 120.3459 119.6598 119.9898 120.069 119.7667 120.164 119.7142 120.1474 120.1368 106.3977 112.1486 111.0824 108.506 107.1215 111.2996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 2 4 10 6 8 2 4 10 6 8 1 1 1 7 7 1 1 1 7 7 7 16 13 14 11 7 16 13 14 11 4 2 2 1 1 4 2 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.3508 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.4205 185.6216 174.6979 174.87 182.4188 180.3073 180.0402 180.0167 180.0939 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 4 4 4 10 10 10 13 13 13 16 16 16 2 7 10 13 4 4 4 4 10 10 10 10 13 13 13 13 16 16 16 16 2 4 7 16 2 4 7 16 2 7 10 13 1 1 33 33 1 1 3 3 44 44 2 2 2 44 44 44 45 45 45 1 1 4 21 4 4 4 6 6 6 5 5 5 1 6 14 1 6 14 1 8 11 7 7 8 25 8 8 8 10 10 10 7 7 11 17 11 11 11 13 13 13 7 7 14 29 14 14 14 16 16 16 2 2 35 35 2 2 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 11 11 12 12 12 12 12 12 12 12 14 14 15 15 15 15 15 15 15 15 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 16 16 16 16 3 3 3 3 33 33 33 33 33 33 46 46 46 46 46 46 46 46 46 5 5 6 6 21 21 21 21 21 21 7 7 7 8 8 8 11 11 11 14 14 14 9 9 10 10 25 25 25 25 25 25 12 12 13 13 17 17 17 17 17 17 15 15 16 16 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 3 33 44 3 33 44 3 33 44 3 33 44 5 5 5 5 6 8 11 14 6 8 11 14 6 8 11 14 6 8 11 14 9 9 9 9 12 12 12 12 15 15 15 15 45 46 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176.7159 -0.0541 -178.496 144.4131 -97.5185 21.6302 -37.0149 81.0534 -159.7978 -0.2378 -179.188 -1.9127 177.0536 108.5413 -133.8927 -11.6312 -70.5096 47.0565 169.318 0.4203 -178.063 -0.6018 177.901 97.7439 -144.1575 -21.4093 -80.8809 37.2176 159.9658 178.5714 -0.445 1.5866 -177.4298 -177.3909 1.3322 -0.3375 178.3856 -1.6494 179.1186 177.3518 -1.8802 -0.8577 179.3057 -179.5766 0.5868 0.4417 -179.1177 179.6712 0.1118 0.8087 -179.6319 -179.3554 0.204 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point 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. -0.02347 0.00008 0.00016 0.00019 0.00020 0.00113 0.00169 0.00488 0.00577 0.00728 0.00783 0.00789 0.00811 0.01146 0.01161 0.01227 0.01286 0.01577 0.01789 0.01831 0.02082 0.02127 0.02414 0.02538 0.02662 0.02756 0.02887 0.03009 0.03271 0.03442 0.03481 0.03591 0.03736 0.03868 0.04133 0.04183 0.04337 0.04489 0.05361 0.05369 0.05375 0.05382 0.05558 0.05561 0.05565 0.05567 0.05954 0.05984 0.06180 0.07087 0.07293 0.07869 0.08595 0.08649 0.09096 0.10445 0.10497 0.10558 0.10734 0.11292 0.11632 0.11746 0.11855 0.11953 0.11994 0.12175 0.12259 0.12279 0.12286 0.12290 0.12299 0.12692 0.12737 0.13177 0.13186 0.13212 0.13248 0.13347 0.13755 0.13778 0.13799 0.13826 0.14065 0.14154 0.16237 0.16999 0.19099 0.19170 0.19423 0.21425 0.21513 0.21579 0.21856 0.21926 0.22176 0.22577 0.23081 0.23690 0.30635 0.30905 0.31964 0.32158 0.32178 0.32882 0.33030 0.33856 0.34126 0.34190 0.34214 0.34236 0.34308 0.34446 0.34820 0.34994 0.35008 0.35109 0.35160 0.35261 0.35327 0.35338 0.35448 0.36063 0.36230 0.36260 0.36443 0.36930 0.38202 0.43249 0.43687 0.44121 0.48790 0.49256 0.52961 0.53932 0.54113 0.54192 0.56720 0.60392 0.64702 0.64787 0.65687 R10 R9 D53 D54 A15 1 -0.53189 0.29982 0.26359 0.25966 0.25113 D60 A20 D46 D58 D59 Angle between quadratic step and forces= 86.01 degrees. 1 2 3 0.00087815 0.00000107 0.00000000 0.00000104 0.00000001 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 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 3.97186 3.87405 4.60967 3.87671 3.88322 3.88392 2.64399 2.79464 2.35968 2.65109 2.08805 2.80691 2.39055 2.38050 2.84186 3.87803 3.88172 3.88109 3.88776 2.37801 2.39272 2.84213 2.37783 2.39292 2.84225 2.37550 2.39643 2.84163 2.08591 2.08163 2.07694 2.07854 2.07874 2.08712 2.08002 2.08688 2.07771 2.08684 2.08005 2.07770 2.65041 2.65109 2.63135 2.06374 2.63416 2.06872 2.63998 2.06788 2.63650 2.06766 2.06758 2.09086 2.07428 2.08393 1.57561 1.57632 1.66339 1.66059 1.51975 1.55816 1.58221 1.52254 1.52101 1.52755 1.58821 1.54537 2.17836 2.04959 1.81474 2.03578 1.96417 2.05038 2.21383 1.97006 1.85974 2.01844 2.09438 2.19677 2.03313 2.05289 2.08497 1.52857 1.52533 1.52673 1.52049 1.57167 1.56451 1.56601 1.57272 2.08890 2.19594 2.05570 2.03124 2.09131 2.08928 2.19566 2.05886 2.02853 2.09102 2.09654 2.19399 2.05708 2.03184 2.08617 1.89999 1.92004 1.93517 1.87640 1.90624 1.92483 1.93078 1.92982 1.89328 1.93233 1.89015 1.88604 1.92714 1.89602 1.93244 1.88219 1.92964 1.89509 1.89654 1.92803 1.93170 1.88194 1.89526 1.92908 2.12158 2.08245 2.07798 2.09909 2.07865 2.10532 2.10343 2.08689 2.09266 2.10043 2.08846 2.09422 2.09560 2.09032 2.09726 2.08941 2.09697 2.09678 1.85699 1.95736 1.93875 1.89379 1.86962 1.94254 3.09536 3.23620 3.23971 3.04905 3.05206 3.18381 3.14696 3.14229 3.14188 3.14323 2.32641 -0.59681 -2.77929 0.76822 -2.15500 1.94572 -2.37407 0.98589 -1.19658 -0.82055 2.53942 0.35694 -3.09544 0.00394 -1.51918 1.52429 -0.01162 -1.58521 1.55474 3.12969 1.54898 -0.02462 3.11534 -1.59291 -1.59640 3.11319 -0.03004 1.54490 3.13931 1.56571 -1.57752 -0.00257 3.11877 1.54323 0.02293 -1.50372 -3.05317 -1.47647 0.04264 1.57138 3.10677 0.00713 1.52886 -1.51492 -3.00033 0.10452 -0.07555 3.02929 -1.11060 1.97824 2.23133 -0.96302 0.99544 -2.19891 -1.86294 0.20510 2.39124 -2.83560 -0.76756 1.41858 1.24249 -2.97266 -0.78652 0.01467 -3.09578 -0.02907 3.08107 -2.68047 -0.53338 1.53188 0.48960 2.63669 -1.58123 0.02385 1.54910 -1.50310 0.03608 -1.49240 1.55674 0.02936 1.55816 -1.49100 -0.00101 -1.52653 1.52556 -0.02978 3.08427 -0.00094 -3.11534 2.52048 -1.70202 0.37752 -0.64603 1.41465 -2.78900 -0.00415 -3.12742 -0.03338 3.09017 1.89440 -2.33687 -0.20300 -1.23062 0.82129 2.95516 0.00734 -3.10779 -0.01050 3.10496 1.70595 -2.51602 -0.37366 -1.41164 0.64957 2.79193 3.11666 -0.00777 0.02769 -3.09673 -3.09606 0.02325 -0.00589 3.11342 -0.02879 3.12621 3.09537 -0.03282 -0.01497 3.12948 -3.13420 0.01024 0.00771 -3.12619 3.13585 0.00195 0.01411 -3.13517 -3.13034 0.00356 -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 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 -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 0.00000 0.00000 -0.00000 -0.00000 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0.01485 -3.09562 -0.02892 3.08122 -2.68198 -0.53490 1.53023 0.48808 2.63516 -1.58289 0.02355 1.54883 -1.50339 0.03576 -1.49272 1.55640 0.02901 1.55781 -1.49133 -0.00128 -1.52681 1.52529 -0.02959 3.08456 -0.00081 -3.11530 2.51811 -1.70454 0.37522 -0.64832 1.41222 -2.79121 -0.00390 -3.12698 -0.03331 3.09005 1.89164 -2.33955 -0.20551 -1.23321 0.81878 2.95283 0.00744 -3.10772 -0.01031 3.10520 1.70710 -2.51494 -0.37261 -1.41053 0.65061 2.79294 3.11665 -0.00777 0.02769 -3.09673 -3.09605 0.02326 -0.00590 3.11341 -0.02879 3.12621 3.09537 -0.03282 -0.01497 3.12948 -3.13420 0.01024 0.00771 -3.12620 3.13585 0.00195 0.01411 -3.13517 -3.13034 0.00356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000002 0.005356 0.000878 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.241023e-08 def2SVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 471 A 442 A 442 823 471 111 111 3384.9141113661 49 49 49 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 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1.503992 2.357444 6.283874 6.755130 6.279283 4.791714 4.951333 4.785218 8.258208 8.645606 8.709150 8.728605 5.839256 5.900816 5.871290 6.833248 0.000000 4.567770 5.108222 4.830723 5.209403 5.575288 5.553443 5.005600 3.208550 2.151400 2.547067 6.891413 7.222503 6.599113 5.189048 5.091589 4.800603 8.714007 9.124022 9.046141 9.261486 6.583162 6.761231 6.500499 7.556212 1.100697 0.000000 4.703663 5.483269 5.571731 4.645165 4.693602 4.695178 4.776060 2.934219 2.131413 2.804699 6.703687 7.155570 6.665217 5.614176 5.830614 5.555541 8.638065 8.899184 9.161210 9.135752 5.422187 5.403158 5.328906 6.481971 1.104331 1.782114 0.000000 5.037654 6.172743 6.203992 5.517188 5.486556 5.105057 4.561097 2.513297 2.154289 3.250178 6.604855 7.235167 6.912252 4.887269 5.209125 5.298965 8.730904 9.191785 9.216923 9.084648 6.465070 6.381967 6.616749 7.452083 1.099475 1.808425 1.789462 0.000000 4.304440 5.367130 5.476486 6.276950 6.756180 6.289786 4.314654 4.769768 4.948685 4.802262 4.742568 4.854744 4.677301 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8.698046 8.226947 8.977459 8.032930 8.769730 5.573110 4.861492 6.175382 6.356504 4.996796 5.461684 4.227652 5.867361 4.551805 5.537598 5.098108 6.743172 5.564111 6.398808 4.758722 7.120499 7.572421 7.016948 8.165073 2.766577 2.484774 1.102769 1.777279 1.816686 0.000000 C17H22O8Rh2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 537.9880999999998 AuxInfo=1/0/N:2;3;5;9;12;15;17;21;25;29;33;34;35;36;38;40;46;4;6;8;10;11;13;14;16;1;7;18;19;20;22;23;24;26;27;28;30;31;32;37;39;41;42;43;44;45;47;48;49/rA:49nRhC0C0O0C0O0RhO0C0O0O0C0O0O0C0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0194,.3214,-.1943;-1.7653,1.4086,-.6275;-1.8135,2.7905,-.8406;-.991,-.6523,1.3258;-.3647,-1.4802,2.0487;.8547,-1.778,1.9428;1.9784,-.9177,.4567;2.4306,.6505,1.704;1.6409,1.6265,1.7894;.5635,1.7671,1.1393;1.3739,-2.3938,-.8371;.3254,-2.2378,-1.5151;-.4343,-1.2253,-1.482;2.9484,.0407,-1.0838;2.3282,.8613,-1.8064;1.1088,1.1855,-1.6792;-.0909,-3.3514,-2.4363;-.9867,-3.8434,-2.0193;-.3658,-2.9426,-3.4216;.713,-4.0933,-2.5424;-1.1679,-2.194,3.1008;-.5241,-2.5005,3.9382;-1.9918,-1.5575,3.4561;-1.6065,-3.102,2.6503;1.9761,2.7155,2.7711;1.6783,3.6972,2.3721;1.4055,2.5408,3.7003;3.0489,2.7058,3.0117;3.0747,1.4991,-2.9453;2.8406,.9487,-3.8736;2.751,2.5423,-3.0814;4.1596,1.4513,-2.7736;-3.0608,.7216,-.4358;-3.4138,-.4044,-1.1939;-3.9321,1.1665,.5696;-4.6281,-1.0483,-.9707;-2.7171,-.7766,-1.948;-5.1352,.504,.808;-3.6528,2.0284,1.1841;-5.4906,-.6003,.0328;-4.8999,-1.9172,-1.5778;-5.8002,.8547,1.6029;-6.4374,-1.1175,.215;-1.597,1.7934,-1.8034;-2.8107,3.2591,-.9241;-.6576,3.7194,-.9259;-.6548,4.3018,.0148;.2977,3.1849,-1.0075;-.7863,4.4381,-1.7523; 0.2186908 0.1375977 0.1288757 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 468 468 468 468 468 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1481.77788938539 -1481.77788939 1 1.331167374120e+03 -1.018815584405e+04 3.990360261792e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4026074132 LenY= 4025851820 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. 15100 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4026531840 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 3.67D-14 1.00D-09 XBig12= 4.15D+02 1.20D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 3.67D-14 1.00D-09 XBig12= 2.28D+02 3.04D+00. 147 vectors produced by pass 2 Test12= 3.67D-14 1.00D-09 XBig12= 4.89D+00 5.14D-01. 147 vectors produced by pass 3 Test12= 3.67D-14 1.00D-09 XBig12= 3.25D-02 3.06D-02. 147 vectors produced by pass 4 Test12= 3.67D-14 1.00D-09 XBig12= 1.24D-04 1.22D-03. 144 vectors produced by pass 5 Test12= 3.67D-14 1.00D-09 XBig12= 2.76D-07 4.79D-05. 58 vectors produced by pass 6 Test12= 3.67D-14 1.00D-09 XBig12= 4.01D-10 1.72D-06. 3 vectors produced by pass 7 Test12= 3.67D-14 1.00D-09 XBig12= 4.97D-13 6.07D-08. 1 vectors produced by pass 8 Test12= 3.67D-14 1.00D-09 XBig12= 6.92D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 941 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 363.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 426.697 -13.684 363.257 -2.305 3.644 301.075 499.643 -53.716 420.239 14.544 -1.997 343.831 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT14627.800S 2023-10-12T20:08:20.000 -19.22538 -19.22345 -19.22258 -19.22242 -19.22191 -19.22137 -19.22104 -19.21969 -10.36121 -10.35945 -10.35928 -10.35775 -10.31537 -10.28118 -10.25603 -10.24431 -10.24209 -10.24150 -10.24090 -10.24003 -10.23902 -10.23109 -10.23031 -10.22991 -10.22846 -3.30357 -3.25488 -2.04699 -2.04537 -2.03826 -2.00479 -2.00472 -1.98020 -1.10844 -1.10265 -1.10172 -1.10050 -1.01660 -1.01148 -1.00945 -1.00885 -0.90173 -0.86754 -0.78290 -0.76728 -0.75755 -0.75555 -0.75396 -0.75308 -0.72848 -0.63104 -0.62612 -0.58681 -0.57507 -0.57345 -0.56261 -0.56161 -0.54942 -0.53909 -0.52991 -0.50824 -0.50544 -0.50131 -0.49786 -0.49513 -0.49291 -0.49131 -0.48456 -0.48317 -0.48085 -0.48020 -0.47092 -0.46745 -0.45743 -0.44180 -0.43760 -0.42213 -0.41805 -0.41747 -0.41667 -0.41531 -0.40911 -0.39841 -0.39772 -0.39615 -0.38847 -0.38421 -0.37813 -0.37618 -0.36454 -0.36353 -0.35768 -0.35343 -0.33497 -0.33396 -0.33355 -0.32996 -0.32902 -0.32814 -0.31590 -0.31510 -0.30749 -0.27790 -0.27389 -0.27345 -0.27094 -0.26713 -0.22600 -0.21680 -0.21520 -0.21438 -0.06238 -0.04724 -0.04064 -0.01135 -0.01076 0.00957 0.01430 0.01551 0.02231 0.02820 0.03568 0.04482 0.06254 0.06434 0.06732 0.08032 0.09157 0.09816 0.10519 0.10967 0.12370 0.12727 0.13328 0.13673 0.13884 0.14357 0.14664 0.14681 0.14934 0.15190 0.15497 0.15718 0.15965 0.16673 0.16841 0.17451 0.17858 0.18162 0.18784 0.19978 0.20876 0.22033 0.22853 0.23350 0.23681 0.24168 0.24955 0.25377 0.26485 0.29384 0.29583 0.30644 0.31657 0.32595 0.33818 0.34178 0.34431 0.37359 0.38241 0.38571 0.39015 0.39164 0.39846 0.40357 0.41431 0.41851 0.42318 0.43587 0.43717 0.44140 0.44632 0.44733 0.45370 0.46011 0.47102 0.47260 0.47860 0.48408 0.49136 0.49354 0.49800 0.50126 0.51146 0.52114 0.52274 0.53488 0.53670 0.54722 0.55067 0.55553 0.55781 0.56477 0.56588 0.56760 0.57177 0.58309 0.58892 0.60401 0.60848 0.60944 0.61796 0.62723 0.63139 0.63481 0.63924 0.64168 0.64563 0.65003 0.65643 0.66034 0.66835 0.66931 0.67313 0.67838 0.68691 0.69222 0.69735 0.69991 0.70207 0.70388 0.70894 0.71286 0.71620 0.71887 0.71984 0.72368 0.72597 0.72947 0.73126 0.73473 0.73522 0.73864 0.74101 0.74673 0.75474 0.75764 0.76295 0.76550 0.76798 0.77941 0.78614 0.78837 0.79209 0.80083 0.81523 0.83270 0.84359 0.84697 0.85259 0.85435 0.86292 0.87696 0.88590 0.89594 0.89940 0.91765 0.92545 0.96097 0.96820 1.00524 1.01936 1.04470 1.06688 1.07732 1.10091 1.10390 1.13090 1.14119 1.15119 1.16677 1.16854 1.17617 1.17762 1.19844 1.21005 1.22651 1.23475 1.25815 1.26013 1.27760 1.28490 1.29780 1.31441 1.32737 1.34456 1.35336 1.37727 1.38510 1.39247 1.39362 1.42921 1.43480 1.44069 1.47379 1.48392 1.49328 1.50322 1.50743 1.51023 1.51788 1.52481 1.53438 1.55420 1.57980 1.60271 1.60475 1.60672 1.61270 1.62505 1.63939 1.64535 1.66275 1.68981 1.70498 1.72697 1.73381 1.75518 1.77053 1.78372 1.79189 1.79832 1.80272 1.81976 1.82282 1.82795 1.83747 1.84135 1.84254 1.87996 1.88425 1.89211 1.89961 1.93066 1.95651 1.97235 1.99017 1.99404 2.00231 2.00823 2.02686 2.03441 2.04289 2.07613 2.08287 2.08892 2.10167 2.11034 2.11227 2.13045 2.13383 2.14344 2.14815 2.15629 2.16443 2.16825 2.17805 2.20787 2.21723 2.22708 2.23172 2.26196 2.27714 2.27752 2.28118 2.29644 2.30381 2.31650 2.32510 2.34413 2.37550 2.43114 2.43271 2.43871 2.44003 2.46682 2.46766 2.47688 2.52686 2.58306 2.61723 2.62964 2.63064 2.63672 2.64436 2.65180 2.66824 2.67407 2.67962 2.69771 2.70607 2.72246 2.73329 2.76885 2.77875 2.79028 2.79244 2.81864 2.82625 2.83104 2.83346 2.85648 2.89242 2.92522 2.96010 2.96672 2.96880 2.97483 3.06929 3.08576 3.08926 3.09443 3.11256 3.19347 3.20301 3.20544 3.20652 3.37201 3.37348 3.37835 3.38235 3.40671 3.57781 3.58047 3.58272 3.58805 3.66255 3.66916 3.67872 3.68919 48.71959 48.92828 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Rh C C O C O Rh O C O O C O O C O C H H H C H H H C H H H C H H H C C C C H C H C H H H H H C H H H 0.140230 -0.201082 -0.205802 -0.369855 0.343136 -0.380655 0.533042 -0.378700 0.351131 -0.380488 -0.376630 0.346899 -0.382379 -0.374988 0.350560 -0.388097 -0.347431 0.168788 0.159833 0.153145 -0.344669 0.154563 0.155835 0.170978 -0.347086 0.156738 0.171491 0.154741 -0.345315 0.171628 0.156346 0.155604 0.064593 -0.109151 -0.139299 -0.109700 0.133836 -0.108659 0.110229 -0.101964 0.109916 0.111784 0.113390 0.317618 0.169747 -0.311078 0.182886 0.230242 0.164103 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 21 25 29 33 34 35 36 38 40 46 Rh C C O C O Rh O C O O C O O C O C C C C C C C C C C C 0.140230 0.116536 -0.036055 -0.369855 0.343136 -0.380655 0.533042 -0.378700 0.351131 -0.380488 -0.376630 0.346899 -0.382379 -0.374988 0.350560 -0.388097 0.134334 0.136706 0.135884 0.138262 0.064593 0.024685 -0.029070 0.000216 0.003125 0.011426 0.266153 -0.00000 -2.24176233e+00 2.22584551e+00 -9.84023827e-01 4.26696517e+02 -1.36841818e+01 3.63257480e+02 -2.30525708e+00 3.64398210e+00 3.01074987e+02 -888.4927 -3.0195 -0.0004 0.0003 0.0006 6.6900 15.3555 26.4360 30.3575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -888.4927 26.1729 30.0774 41.8740 44.7649 47.9688 51.6568 59.4719 60.7488 64.4371 67.7762 70.3939 82.4940 94.4400 125.5905 134.6886 136.3000 146.9443 153.7787 169.4168 182.0079 196.4429 208.2106 215.8316 221.8326 238.5261 245.5291 246.3284 249.8179 282.7938 294.4366 296.8240 303.9879 311.8867 324.0794 326.6078 343.4440 363.3329 381.2125 383.8534 413.1441 419.7126 511.1720 547.4616 587.5447 589.1058 597.8009 601.8087 617.9605 629.8952 631.0606 633.5713 633.9283 640.0782 716.8996 717.5242 721.0409 735.8905 742.3406 780.4535 848.5150 865.7299 885.9088 943.3463 982.6348 982.9542 985.3882 992.0296 995.8819 1001.7810 1018.7226 1027.4953 1037.7786 1038.0862 1038.7447 1038.9549 1051.0122 1061.6827 1062.7233 1063.0645 1063.3399 1063.8767 1095.8511 1113.4795 1166.8060 1168.6943 1193.6222 1261.8986 1323.6001 1342.9862 1367.9367 1368.2786 1368.5389 1370.7588 1389.3739 1398.2026 1427.2139 1435.2968 1435.7186 1435.8848 1436.5759 1448.6288 1449.3259 1449.6403 1451.0872 1463.5138 1490.9604 1502.5333 1503.7717 1505.0815 1514.4431 1534.7843 1566.4183 1619.1683 1620.8892 1649.4552 1661.2387 1688.2796 1701.9222 2265.5565 3046.3061 3059.5988 3059.7789 3059.8749 3060.5320 3094.6292 3130.4745 3153.2296 3154.3003 3154.5345 3155.4940 3188.9048 3189.0707 3190.0425 3190.0694 3191.2211 3198.7794 3207.9318 3208.2757 3219.3716 3234.4347 1.2608 4.5230 1.1575 4.5770 1.1628 1.1974 1.0458 3.4647 3.1740 2.8850 2.5216 4.2675 4.7066 5.0584 4.0411 4.3363 4.4798 5.0196 9.7640 4.8927 2.2214 1.7187 9.5131 5.8727 6.3330 6.4685 6.6436 6.6945 6.1675 3.5498 4.2918 6.4695 3.5953 11.5546 5.2909 6.6295 7.6436 4.3188 8.9105 8.6058 3.3014 2.8889 3.4371 2.9597 4.5731 4.5529 4.7731 4.8579 2.6793 2.7690 6.1829 2.8268 2.8003 5.2051 7.3170 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