Gaussian 16 GINC-EXP-1-28 YUMCAO Title Card Required ES64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 35 35 67 67 340 (5D, 7F) def2SVP 99 99 C1[X(C14H19PRh)] C1[X(C14H19PRh)] RPBE1PBE def2SVP FOpt #opt=gdiis freq def2svp em=gd3bj pbe1pbe 302.029061 1 1 AuxInfo=1/0/N:1;2;3;4;10;12;13;14;16;18;20;27;29;31;26;25;5;6;7;8;9;11;15;17;19;21;22;23;24;28;30;32;33;34;35/rA:35nC0C0C0C0H0H0H0H0H0C0H0C0C0C0H0C0H0C0H0C0H0H0H0H0RhP0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8931,.9111,-.9264;2.1019,1.6094,.4306;1.4229,2.9558,.2043;.4256,1.2548,-1.2011;2.5471,1.3721,-1.6835;3.1472,1.6384,.764;1.3523,3.5725,1.1124;1.8839,3.5505,-.5979;.0941,1.3246,-2.2524;-.2318,1.3262,.868;-1.0302,1.4974,1.6035;.0053,-1.2853,.9496;.6502,-1.2243,-1.1237;1.2843,-.6046,1.4714;-.7518,-1.5532,1.7;2.0307,-.6063,-.8793;.3425,-1.4174,-2.1668;2.3541,-1.1707,.5169;1.4856,-.9582,2.4949;1.9296,-2.6286,.3779;2.7608,-.9881,-1.6104;3.3858,-.9907,.8455;2.4944,-3.1789,-.3887;1.9661,-3.1907,1.3227;-.9215,-.0947,-.4352;-3.2491,-.2969,.5541;1.1458,.9202,1.424;1.2741,1.3667,2.4226;.0699,2.3617,-.2059;-.7407,3.0447,-.4848;.4941,-2.3138,-.0602;-.179,-3.1472,-.2921;-3.6106,.6811,1.5163;-3.4901,-1.4565,1.3353;-4.443,-.3016,-.2116; g16 Output=Rh_ph3_irc_opt.log chk=Rh_ph3_irc_opt.chk nprocshared=8 mem=16GB #opt=gdiis freq def2svp em=gd3bj pbe1pbe 1/18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-13,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=11,26=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 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 3 3 3 4 4 4 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 16 16 18 18 20 20 20 25 26 26 26 27 29 31 2 4 5 16 3 6 27 7 8 29 9 25 29 11 25 27 29 14 15 25 31 16 17 25 31 18 19 27 18 21 20 22 23 24 31 26 33 34 35 28 30 32 1.5403 1.5321 1.1015 1.5244 1.5248 1.0976 1.5414 1.1 1.0998 1.5336 1.1045 2.0548 1.5305 1.0989 2.0477 1.54 1.522 1.54 1.0991 2.048 1.522 1.5322 1.1045 2.0543 1.5305 1.5415 1.1014 1.5318 1.5403 1.1015 1.5247 1.0976 1.0998 1.1 1.5336 2.5372 1.4188 1.4188 1.4184 1.1014 1.096 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 2 2 2 4 4 5 1 1 1 3 3 6 2 2 2 7 7 8 1 1 1 9 9 25 11 11 11 25 25 27 14 14 14 15 15 25 16 16 16 17 17 25 12 12 12 18 18 19 1 1 1 13 13 18 14 14 14 16 16 20 18 18 18 23 23 24 4 4 4 4 10 10 10 12 12 13 25 25 25 33 33 34 2 2 2 10 10 14 3 3 3 4 4 10 12 12 12 13 13 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 31 31 31 31 31 31 4 5 16 5 16 16 3 6 27 6 27 27 7 8 29 8 29 29 9 25 29 25 29 29 25 27 29 27 29 29 15 25 31 25 31 31 17 25 31 25 31 31 18 19 27 19 27 27 13 18 21 18 21 21 16 20 22 20 22 22 23 24 31 24 31 31 10 12 13 26 12 13 26 13 26 26 33 34 35 34 35 35 10 14 28 14 28 28 4 10 30 10 30 30 13 20 32 20 32 32 100.728 109.595 114.3208 110.5806 108.3769 112.5932 102.0769 114.1225 106.3174 116.4754 102.3728 114.0028 113.6478 113.5189 95.1902 109.0231 112.418 112.5901 118.1849 114.4443 105.558 101.512 120.2319 94.6021 106.8199 116.7036 120.6765 110.3726 95.1525 104.8772 116.6436 110.3625 104.8795 106.9557 120.6356 95.1385 118.1723 114.4582 105.5553 101.5091 120.2273 94.6201 101.7855 108.9533 110.758 109.3084 114.1501 111.4008 108.378 114.3127 112.6026 100.7192 110.5783 109.6013 106.3195 102.3781 114.0019 102.0806 114.118 116.4713 113.5178 113.6458 95.1885 109.0231 112.5972 112.4157 63.9424 109.7058 74.6128 143.0457 79.6681 109.7061 96.6698 63.9427 96.0343 142.0629 116.3104 115.8299 124.1962 98.4377 98.8484 98.7148 101.7904 114.1409 109.3156 110.7617 108.9479 111.4001 104.4226 104.4629 118.6275 90.7341 117.1994 117.1895 90.7304 104.4623 117.1912 104.4286 117.187 118.6347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 4 4 4 5 5 5 16 16 16 2 2 2 5 5 5 16 16 16 2 2 2 4 4 4 5 5 5 1 1 1 6 6 6 27 27 27 1 1 1 3 3 3 6 6 6 2 2 2 7 7 7 8 8 8 1 1 1 1 9 9 9 9 29 29 29 29 1 1 1 9 9 9 25 25 25 11 11 11 11 27 27 27 27 29 29 29 29 11 11 11 25 25 25 29 29 29 11 11 11 25 25 25 27 27 27 15 15 15 25 25 25 31 31 31 14 14 14 14 15 15 15 15 31 31 31 31 14 14 14 15 15 15 25 25 25 17 17 17 25 25 25 31 31 31 16 16 16 16 17 17 17 17 31 31 31 31 16 16 16 17 17 17 25 25 25 12 12 12 19 19 19 27 27 27 12 12 12 18 18 18 19 19 19 1 1 1 13 13 13 21 21 21 14 14 14 16 16 16 22 22 22 18 18 18 23 23 23 24 24 24 4 4 4 10 10 10 12 12 12 13 13 13 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 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 25 25 25 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 16 3 3 3 3 3 3 3 3 3 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 25 25 25 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 25 25 25 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 14 14 14 14 14 14 14 14 14 25 25 25 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 18 18 18 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 31 31 31 31 31 31 31 31 31 26 26 26 26 26 26 26 26 26 26 26 26 3 6 27 3 6 27 3 6 27 9 25 29 9 25 29 9 25 29 13 18 21 13 18 21 13 18 21 7 8 29 7 8 29 7 8 29 10 14 28 10 14 28 10 14 28 4 10 30 4 10 30 4 10 30 10 12 13 26 10 12 13 26 10 12 13 26 3 10 30 3 10 30 3 10 30 4 12 13 26 4 12 13 26 4 12 13 26 2 14 28 2 14 28 2 14 28 3 4 30 3 4 30 3 4 30 18 19 27 18 19 27 18 19 27 4 10 13 26 4 10 13 26 4 10 13 26 13 20 32 13 20 32 13 20 32 1 18 21 1 18 21 1 18 21 4 10 12 26 4 10 12 26 4 10 12 26 12 20 32 12 20 32 12 20 32 16 20 22 16 20 22 16 20 22 2 10 28 2 10 28 2 10 28 14 20 22 14 20 22 14 20 22 23 24 31 23 24 31 23 24 31 12 13 32 12 13 32 12 13 32 33 34 35 33 34 35 33 34 35 33 34 35 -44.0848 -170.6213 62.8303 72.4803 -54.0561 179.3955 -160.0453 73.4183 -53.1301 151.714 -88.7948 13.7992 35.8814 155.3726 -102.0334 -87.9788 31.5124 134.1064 111.4122 -0.0054 -125.9379 -0.0197 -111.4373 122.6302 -122.6654 125.917 -0.0155 172.8772 -61.7682 55.6314 -62.1305 63.2241 -179.3763 62.9343 -171.7111 -54.3116 -66.33 53.0355 178.5413 40.3729 159.7385 -74.7558 167.0496 -73.5848 51.9209 -46.1525 48.4358 -178.8456 -164.3923 -69.8041 62.9145 71.9977 166.586 -60.6954 83.0217 15.8019 -38.5707 147.2418 -148.512 144.2682 89.8956 -84.2919 -26.3785 -93.5983 -147.9708 37.8416 20.6637 -84.4774 154.1654 -116.1983 138.6606 17.3034 137.6224 32.4812 -88.8759 150.7827 -91.1393 -148.484 3.8095 -81.4075 36.6704 -20.6743 131.6193 26.5598 144.6378 87.2931 -120.4133 -145.4711 92.7971 -30.0721 92.3663 -29.3655 -152.2347 -9.0404 -130.7723 106.3586 109.2232 -145.6742 -24.3087 -137.7414 -32.6388 88.7267 -25.0596 80.0431 -158.5915 145.3475 29.9567 -92.9145 -92.3602 152.249 29.3778 9.0283 -106.3624 130.7663 20.6689 -36.6755 81.4026 -132.3829 148.492 91.1476 -150.7742 -4.5598 -87.2929 -144.6374 -26.5592 119.6552 -80.0376 25.0703 158.6131 145.806 -109.0862 24.4566 32.6295 137.7374 -88.7198 87.9988 -151.7071 -35.8725 -31.49 88.8042 -155.3613 -134.1089 -13.8148 102.0197 38.5612 -15.8109 -83.0306 -147.1221 -89.8957 -144.2678 148.5125 84.421 147.9709 93.5989 26.3791 -37.7123 84.4911 -20.6488 -154.156 -138.6741 116.1859 -17.3213 -32.4881 -137.628 88.8648 66.345 -40.3646 -167.0395 -178.5254 74.7651 -51.9098 -53.0175 -159.7271 73.598 -114.1775 -0.0122 121.4234 -0.0152 114.1501 -124.4142 124.382 -121.4527 -0.017 53.128 160.051 -73.4177 -62.8251 44.0978 170.6292 -179.3859 -72.463 54.0684 171.7172 -62.9308 54.3108 61.7692 -172.8788 -55.6372 -63.2177 62.1343 179.3758 -48.4404 46.1454 178.833 -166.5908 -72.0049 60.6827 69.7956 164.3814 -62.931 -44.0875 -158.9985 78.8311 10.4458 -104.4651 133.3644 90.7035 -24.2074 -146.3778 145.051 30.14 -92.0304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 360 A 340 A 585 360 1540.8425728098 35 1.00e+00 60 F Berny optimization. local minimum Step number 1 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00230 0.01045 0.01538 0.01539 0.01903 0.02101 0.02277 0.02313 0.02385 0.02397 0.02512 0.02535 0.02811 0.02863 0.03055 0.03063 0.03188 0.03332 0.03687 0.03707 0.03711 0.03873 0.03986 0.04121 0.04274 0.04292 0.04435 0.04452 0.04665 0.04708 0.04871 0.05129 0.05190 0.05207 0.05334 0.05536 0.05637 0.05638 0.05759 0.05821 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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 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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 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0.00014 -0.00003 0.00015 -0.00021 0.00013 -0.00012 0.00004 -0.00004 0.00021 -0.00007 -0.00001 0.00016 -0.00009 -0.00004 -0.00009 0.00007 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00007 0.00005 0.00014 -0.00022 0.00008 0.00025 0.00009 -0.00011 0.00017 -0.00016 0.00014 -0.00009 0.00021 0.00005 -0.00009 -0.00008 -0.00005 -0.00026 -0.00003 0.00016 -0.00021 0.00014 0.00017 0.00015 -0.00006 0.00001 -0.00016 0.00002 0.00000 -0.00005 -0.00011 -0.00005 0.00020 0.00002 -0.00001 -0.00018 -0.00004 -0.00014 -0.00010 0.00004 -0.00006 0.00009 0.00023 0.00013 0.00013 0.00015 0.00030 0.00002 0.00004 0.00019 -0.00002 0.00000 0.00015 0.00014 -0.00007 -0.00006 0.00032 0.00012 0.00013 0.00032 0.00012 0.00013 -0.00004 -0.00004 -0.00007 -0.00012 -0.00012 -0.00015 -0.00025 -0.00025 -0.00028 0.00021 -0.00023 0.00011 0.00025 -0.00018 0.00016 0.00009 -0.00034 -0.00000 0.00020 0.00006 0.00001 0.00018 0.00004 -0.00000 0.00018 0.00004 -0.00001 0.00004 -0.00022 -0.00021 -0.00019 0.00002 -0.00024 -0.00023 -0.00020 -0.00002 -0.00028 -0.00027 -0.00025 -0.00033 -0.00024 -0.00015 -0.00014 -0.00005 0.00004 -0.00010 -0.00001 0.00008 0.00004 0.00002 -0.00028 -0.00010 -0.00013 -0.00016 -0.00045 -0.00028 0.00003 0.00001 -0.00029 -0.00011 -0.00029 -0.00001 -0.00018 -0.00009 0.00019 0.00002 -0.00022 0.00006 -0.00011 0.00011 0.00021 0.00014 -0.00006 0.00004 -0.00003 0.00012 0.00023 0.00016 0.00005 -0.00007 -0.00031 0.00006 -0.00007 -0.00031 0.00020 0.00007 -0.00016 0.00041 0.00028 0.00014 0.00034 0.00036 0.00022 0.00009 0.00028 0.00032 0.00019 0.00005 0.00025 -0.00024 -0.00005 -0.00021 -0.00007 0.00012 -0.00004 -0.00008 0.00011 -0.00005 -0.00029 -0.00019 -0.00012 -0.00049 -0.00038 -0.00031 -0.00031 -0.00021 -0.00013 0.00038 0.00050 0.00015 0.00034 0.00018 0.00031 -0.00004 0.00015 0.00017 0.00030 -0.00006 0.00014 0.00015 0.00025 0.00006 0.00017 0.00027 0.00008 0.00017 0.00027 0.00008 -0.00035 -0.00027 -0.00016 -0.00023 -0.00016 -0.00004 -0.00010 -0.00002 0.00009 0.00059 0.00011 0.00025 0.00021 -0.00028 -0.00013 0.00034 -0.00014 0.00001 0.00014 0.00006 0.00001 0.00013 0.00006 0.00001 0.00011 0.00004 -0.00001 0.00031 0.00026 0.00036 0.00019 0.00014 0.00024 0.00018 0.00013 0.00023 -0.00016 -0.00019 0.00002 -0.00013 -0.00016 0.00005 -0.00012 -0.00014 0.00007 0.00039 0.00042 0.00021 0.00025 0.00028 0.00007 0.00048 0.00051 0.00030 0.00044 0.00047 0.00026 2.91092 2.89515 2.08156 2.88038 2.88144 2.07414 2.91304 2.07860 2.07832 2.89808 2.08719 3.88247 2.89221 2.07669 3.86914 2.91052 2.87618 2.91068 2.07699 3.86937 2.87628 2.89523 2.08721 3.88184 2.89226 2.91306 2.08130 2.89509 2.91086 2.08155 2.88143 2.07414 2.07832 2.07861 2.89806 4.79451 2.68084 2.68093 2.68025 2.08132 2.07116 2.07121 1.75800 1.91289 1.99523 1.93005 1.89134 1.96522 1.78157 1.99180 1.85580 2.03278 1.78672 1.98969 1.98354 1.98127 1.66138 1.90281 1.96209 1.96505 2.06264 1.99762 1.84231 1.77165 2.09839 1.65119 1.86419 2.03674 2.10625 1.92651 1.66075 1.83056 2.03571 1.92631 1.83052 1.86671 2.10543 1.66056 2.06260 1.99772 1.84214 1.77172 2.09840 1.65133 1.77630 1.90173 1.93307 1.90794 1.99209 1.94444 1.89144 1.99517 1.96525 1.75809 1.92989 1.91290 1.85579 1.78675 1.98967 1.78155 1.99180 2.03279 1.98124 1.98351 1.66136 1.90278 1.96515 1.96210 1.11606 1.91486 1.30202 2.49670 1.39072 1.91482 1.68710 1.11618 1.67595 2.47960 2.02991 2.02183 2.16768 1.71797 1.72515 1.72285 1.77632 1.99211 1.90808 1.93294 1.90164 1.94447 1.82267 1.82316 2.07045 1.58345 2.04553 2.04535 1.58349 1.82311 2.04532 1.82283 2.04531 2.07056 -0.76960 -2.97794 1.09646 1.26492 -0.94342 3.13098 -2.79323 1.28162 -0.92717 2.64804 -1.54961 0.24114 0.62627 2.71180 -1.78063 -1.53554 0.55000 2.34075 1.94465 -0.00016 -2.19809 -0.00002 -1.94483 2.14043 -2.14059 2.19778 -0.00014 3.01724 -1.07810 0.97089 -1.08450 1.10335 -3.13086 1.09816 -2.99717 -0.94819 -1.15747 0.92542 3.11625 0.70489 2.78778 -1.30458 2.91566 -1.28464 0.90619 -0.80531 0.84542 -3.12143 -2.86900 -1.21827 1.09806 1.25678 2.90751 -1.05934 1.44904 0.27558 -0.67340 2.56967 -2.59200 2.51772 1.56875 -1.47137 -0.46041 -1.63388 -2.58285 0.66021 0.36032 -1.47465 2.69054 -2.02818 2.42003 0.30204 2.40186 0.56690 -1.55110 2.63169 -1.59066 -2.59181 0.06638 -1.42096 0.63986 -0.36128 2.29691 0.46359 2.52441 1.52327 -2.10172 -2.53924 1.61961 -0.52503 1.61201 -0.51233 -2.65698 -0.15800 -2.28234 1.85620 1.90641 -2.54228 -0.42413 -2.40411 -0.56961 1.54854 -0.43725 1.39724 -2.76779 2.53684 0.52277 -1.62198 -1.61193 2.65718 0.51243 0.15777 -1.85630 2.28214 0.36115 -0.63983 1.42089 -2.31018 2.59203 1.59105 -2.63142 -0.07930 -1.52323 -2.52421 -0.46349 2.08862 -1.39716 0.43750 2.76811 2.54473 -1.90379 0.42681 0.56941 2.40408 -1.54850 1.53558 -2.64798 -0.62622 -0.55009 1.54954 -2.71188 -2.34095 -0.24132 1.78045 0.67339 -0.27545 -1.44901 -2.56742 -1.56879 -2.51763 2.59199 1.47358 2.58275 1.63390 0.46034 -0.65807 1.47480 -0.36014 -2.69047 -2.42015 2.02810 -0.30224 -0.56686 -2.40179 1.55106 1.15759 -0.70477 -2.91555 -3.11609 1.30474 -0.90604 -0.92543 -2.78779 1.28462 -1.99219 -0.00011 2.11949 -0.00006 1.99202 -2.17157 2.17122 -2.11989 -0.00029 0.92740 2.79348 -1.28137 -1.09637 0.76971 2.97805 -3.13076 -1.26468 0.94366 2.99734 -1.09809 0.94826 1.07826 -3.01716 -0.97082 -1.10318 1.08458 3.13093 -0.84561 0.80520 3.12125 -2.90769 -1.25688 1.05917 1.21805 2.86885 -1.09828 -0.76909 -2.77463 1.37607 0.18257 -1.82298 2.32772 1.58356 -0.42199 -2.55447 2.53206 0.52651 -1.60597 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000015 0.001385 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.649518e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 3 3 3 4 4 4 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 16 16 18 18 20 20 20 25 26 26 26 27 29 31 2 4 5 16 3 6 27 7 8 29 9 25 29 11 25 27 29 14 15 25 31 16 17 25 31 18 19 27 18 21 20 22 23 24 31 26 33 34 35 28 30 32 1.5403 1.5321 1.1015 1.5244 1.5248 1.0976 1.5414 1.1 1.0998 1.5336 1.1045 2.0548 1.5305 1.0989 2.0477 1.54 1.522 1.54 1.0991 2.048 1.522 1.5322 1.1045 2.0543 1.5305 1.5415 1.1014 1.5318 1.5403 1.1015 1.5247 1.0976 1.0998 1.1 1.5336 2.5372 1.4188 1.4188 1.4184 1.1014 1.096 1.096 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 4 4 5 1 1 1 3 3 6 2 2 2 7 7 8 1 1 1 9 9 25 11 11 11 25 25 27 14 14 14 15 15 25 16 16 16 17 17 25 12 12 12 18 18 19 1 1 1 13 13 18 14 14 14 16 16 20 18 18 18 23 23 24 4 4 4 4 10 10 10 12 12 13 25 25 25 33 33 34 2 2 2 10 10 14 3 3 3 4 4 10 12 12 12 13 13 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 31 31 31 31 31 31 4 5 16 5 16 16 3 6 27 6 27 27 7 8 29 8 29 29 9 25 29 25 29 29 25 27 29 27 29 29 15 25 31 25 31 31 17 25 31 25 31 31 18 19 27 19 27 27 13 18 21 18 21 21 16 20 22 20 22 22 23 24 31 24 31 31 10 12 13 26 12 13 26 13 26 26 33 34 35 34 35 35 10 14 28 14 28 28 4 10 30 10 30 30 13 20 32 20 32 32 100.728 109.595 114.3208 110.5806 108.3769 112.5932 102.0769 114.1225 106.3174 116.4754 102.3728 114.0028 113.6478 113.5189 95.1902 109.0231 112.418 112.5901 118.1849 114.4443 105.558 101.512 120.2319 94.6021 106.8199 116.7036 120.6765 110.3726 95.1525 104.8772 116.6436 110.3625 104.8795 106.9557 120.6356 95.1385 118.1723 114.4582 105.5553 101.5091 120.2273 94.6201 101.7855 108.9533 110.758 109.3084 114.1501 111.4008 108.378 114.3127 112.6026 100.7192 110.5783 109.6013 106.3195 102.3781 114.0019 102.0806 114.118 116.4713 113.5178 113.6458 95.1885 109.0231 112.5972 112.4157 63.9424 109.7058 74.6128 143.0457 79.6681 109.7061 96.6698 63.9427 96.0343 142.0629 116.3104 115.8299 124.1962 98.4377 98.8484 98.7148 101.7904 114.1409 109.3156 110.7617 108.9479 111.4001 104.4226 104.4629 118.6275 90.7341 117.1994 117.1895 90.7304 104.4623 117.1912 104.4286 117.187 118.6347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 4 4 4 5 5 5 16 16 16 2 2 2 5 5 5 16 16 16 2 2 2 4 4 4 5 5 5 1 1 1 6 6 6 27 27 27 1 1 1 3 3 3 6 6 6 2 2 2 7 7 7 8 8 8 1 1 1 1 9 9 9 9 29 29 29 29 1 1 1 9 9 9 25 25 25 11 11 11 11 27 27 27 27 29 29 29 29 11 11 11 25 25 25 29 29 29 11 11 11 25 25 25 27 27 27 15 15 15 25 25 25 31 31 31 14 14 14 14 15 15 15 15 31 31 31 31 14 14 14 15 15 15 25 25 25 17 17 17 25 25 25 31 31 31 16 16 16 16 17 17 17 17 31 31 31 31 16 16 16 17 17 17 25 25 25 12 12 12 19 19 19 27 27 27 12 12 12 18 18 18 19 19 19 1 1 1 13 13 13 21 21 21 14 14 14 16 16 16 22 22 22 18 18 18 23 23 23 24 24 24 4 4 4 10 10 10 12 12 12 13 13 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 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 25 25 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 16 3 3 3 3 3 3 3 3 3 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 25 25 25 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 25 25 25 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 14 14 14 14 14 14 14 14 14 25 25 25 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 18 18 18 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 31 31 31 31 31 31 31 31 31 26 26 26 26 26 26 26 26 26 26 26 3 6 27 3 6 27 3 6 27 9 25 29 9 25 29 9 25 29 13 18 21 13 18 21 13 18 21 7 8 29 7 8 29 7 8 29 10 14 28 10 14 28 10 14 28 4 10 30 4 10 30 4 10 30 10 12 13 26 10 12 13 26 10 12 13 26 3 10 30 3 10 30 3 10 30 4 12 13 26 4 12 13 26 4 12 13 26 2 14 28 2 14 28 2 14 28 3 4 30 3 4 30 3 4 30 18 19 27 18 19 27 18 19 27 4 10 13 26 4 10 13 26 4 10 13 26 13 20 32 13 20 32 13 20 32 1 18 21 1 18 21 1 18 21 4 10 12 26 4 10 12 26 4 10 12 26 12 20 32 12 20 32 12 20 32 16 20 22 16 20 22 16 20 22 2 10 28 2 10 28 2 10 28 14 20 22 14 20 22 14 20 22 23 24 31 23 24 31 23 24 31 12 13 32 12 13 32 12 13 32 33 34 35 33 34 35 33 34 35 33 34 -44.0848 -170.6213 62.8303 72.4803 -54.0561 179.3955 -160.0453 73.4183 -53.1301 151.714 -88.7948 13.7992 35.8814 155.3726 -102.0334 -87.9788 31.5124 134.1064 111.4122 -0.0054 -125.9379 -0.0197 -111.4373 122.6302 -122.6654 125.917 -0.0155 172.8772 -61.7682 55.6314 -62.1305 63.2241 -179.3763 62.9343 -171.7111 -54.3116 -66.33 53.0355 178.5413 40.3729 159.7385 -74.7558 167.0496 -73.5848 51.9209 -46.1525 48.4358 -178.8456 -164.3923 -69.8041 62.9145 71.9977 166.586 -60.6954 83.0217 15.8019 -38.5707 147.2418 -148.512 144.2682 89.8956 -84.2919 -26.3785 -93.5983 -147.9708 37.8416 20.6637 -84.4774 154.1654 -116.1983 138.6606 17.3034 137.6224 32.4812 -88.8759 150.7827 -91.1393 -148.484 3.8095 -81.4075 36.6704 -20.6743 131.6193 26.5598 144.6378 87.2931 -120.4133 -145.4711 92.7971 -30.0721 92.3663 -29.3655 -152.2347 -9.0404 -130.7723 106.3586 109.2232 -145.6742 -24.3087 -137.7414 -32.6388 88.7267 -25.0596 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.029061 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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 C C C C H H H H H C H C C C H C H C H C H H H H Rh P C H C H C H H H H 0.091013 -0.158882 0.164889 -0.178456 0.063030 0.057797 0.068302 0.069993 0.115270 -0.154928 0.084616 -0.157734 -0.179285 0.075884 0.086612 0.091035 0.115074 -0.158954 0.063004 0.164990 0.063031 0.057813 0.070003 0.068284 0.025470 0.022928 0.075414 0.063015 -0.084734 0.067354 -0.084072 0.067260 0.086865 0.087565 0.090530 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2873 -0.0020 0.3342 3.3042 -82.8895 -100.2031 -104.3606 -0.0223 2.2892 -0.0055 12.9282 -4.3854 -8.5428 -0.0223 2.2892 -0.0055 120.9808 -0.2500 -23.3779 10.3204 -0.6725 0.9238 18.7390 -0.4332 -6.1156 0.0712 -1820.3130 -1568.7230 -617.6010 -2.4155 9.3774 0.3537 0.6042 -20.5942 -0.3215 -598.7972 -440.9708 -363.2147 0.5925 -3.0724 -1.0198 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -995.3536475 8.707E-9 5.052E-5 9.4153521,-3.1488313,-6.2665208,1.2067722,-2.0282138,-0.2978729 C01 [X(C14H19P1Rh1)] -1.2841137 -0.1246067 0.159662 0.000031175 -0.000056102 -0.000092158 -0.000017916 0.000011205 -0.000007746 -0.000011436 0.000004638 0.000020462 -0.000057834 -0.000132011 0.000058238 -0.000001904 0.000001008 -0.000000014 0.000007912 0.000005637 0.000004930 0.000001266 -0.000001373 -0.000000850 0.000001452 0.000000497 0.000000276 0.000001861 -0.000001606 0.000000781 -0.000067277 -0.000014049 -0.000134287 -0.000002770 -0.000014777 0.000001314 -0.000178057 0.000027734 -0.000166383 0.000000178 0.000117427 -0.000059657 0.000082485 -0.000074470 0.000133077 -0.000002762 -0.000003804 0.000007016 -0.000083720 0.000021645 -0.000004558 -0.000002475 0.000000386 0.000001766 0.000029461 0.000041136 -0.000011837 -0.000001800 0.000000486 0.000003497 -0.000015044 -0.000024023 0.000029598 -0.000002802 -0.000000686 0.000000446 0.000005658 -0.000001830 0.000009480 -0.000000395 -0.000001884 0.000000188 0.000004336 -0.000002249 -0.000001853 0.000169593 -0.000001411 0.000097825 -0.000019792 0.000001578 0.000063089 0.000074108 0.000092858 0.000136015 -0.000001429 0.000001231 0.000002939 0.000017087 0.000025256 -0.000010765 -0.000000358 0.000001956 0.000000881 0.000017890 -0.000019865 -0.000023336 -0.000001734 0.000000569 0.000003407 0.000018045 -0.000053749 -0.000055324 -0.000008273 0.000047740 -0.000022994 0.000015275 0.000000901 0.000016539 302.029061 AuxInfo=1/0/N:1;2;3;4;10;12;13;14;16;18;20;27;29;31;26;25;5;6;7;8;9;11;15;17;19;21;22;23;24;28;30;32;33;34;35/rA:35nC0C0C0C0H0H0H0H0H0C0H0C0C0C0H0C0H0C0H0C0H0H0H0H0RhP0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8931,.9111,-.9264;2.1019,1.6094,.4306;1.4229,2.9558,.2043;.4256,1.2548,-1.2011;2.547,1.3721,-1.6835;3.1472,1.6384,.764;1.3523,3.5725,1.1124;1.8839,3.5505,-.5979;.0942,1.3246,-2.2524;-.2318,1.3262,.868;-1.0302,1.4974,1.6035;.0053,-1.2853,.9496;.6502,-1.2243,-1.1237;1.2843,-.6046,1.4714;-.7518,-1.5532,1.7;2.0307,-.6063,-.8793;.3425,-1.4173,-2.1668;2.3541,-1.1707,.5169;1.4856,-.9582,2.4949;1.9296,-2.6286,.3779;2.7608,-.9881,-1.6104;3.3858,-.9907,.8455;2.4944,-3.1789,-.3887;1.9661,-3.1907,1.3227;-.9215,-.0947,-.4352;-3.2491,-.2969,.5541;1.1458,.9202,1.424;1.2742,1.3667,2.4226;.0699,2.3617,-.2059;-.7406,3.0447,-.4848;.4941,-2.3138,-.0603;-.179,-3.1472,-.2921;-3.6106,.6811,1.5162;-3.4901,-1.4565,1.3353;-4.443,-.3016,-.2116; Gaussian 16 GINC-EXP-1-28 YUMCAO Title Card Required ES64L-G16RevC.01 99 C1[X(C14H19PRh)] RPBE1PBE def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.029061 AuxInfo=1/0/N:1;2;3;4;10;12;13;14;16;18;20;27;29;31;26;25;5;6;7;8;9;11;15;17;19;21;22;23;24;28;30;32;33;34;35/rA:35nC0C0C0C0H0H0H0H0H0C0H0C0C0C0H0C0H0C0H0C0H0H0H0H0RhP0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8931,.9111,-.9264;2.1019,1.6094,.4306;1.4229,2.9558,.2043;.4256,1.2548,-1.2011;2.547,1.3721,-1.6835;3.1472,1.6384,.764;1.3523,3.5725,1.1124;1.8839,3.5505,-.5979;.0942,1.3246,-2.2524;-.2318,1.3262,.868;-1.0302,1.4974,1.6035;.0053,-1.2853,.9496;.6502,-1.2243,-1.1237;1.2843,-.6046,1.4714;-.7518,-1.5532,1.7;2.0307,-.6063,-.8793;.3425,-1.4173,-2.1668;2.3541,-1.1707,.5169;1.4856,-.9582,2.4949;1.9296,-2.6286,.3779;2.7608,-.9881,-1.6104;3.3858,-.9907,.8455;2.4944,-3.1789,-.3887;1.9661,-3.1907,1.3227;-.9215,-.0947,-.4352;-3.2491,-.2969,.5541;1.1458,.9202,1.424;1.2742,1.3667,2.4226;.0699,2.3617,-.2059;-.7406,3.0447,-.4848;.4941,-2.3138,-.0603;-.179,-3.1472,-.2921;-3.6106,.6811,1.5162;-3.4901,-1.4565,1.3353;-4.443,-.3016,-.2116; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 3 3 3 4 4 4 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 16 16 18 18 20 20 20 25 26 26 26 27 29 31 2 4 5 16 3 6 27 7 8 29 9 25 29 11 25 27 29 14 15 25 31 16 17 25 31 18 19 27 18 21 20 22 23 24 31 26 33 34 35 28 30 32 1.5403 1.5321 1.1015 1.5244 1.5248 1.0976 1.5414 1.1 1.0998 1.5336 1.1045 2.0548 1.5305 1.0989 2.0477 1.54 1.522 1.54 1.0991 2.048 1.522 1.5322 1.1045 2.0543 1.5305 1.5415 1.1014 1.5318 1.5403 1.1015 1.5247 1.0976 1.0998 1.1 1.5336 2.5372 1.4188 1.4188 1.4184 1.1014 1.096 1.096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A99 A100 2 2 2 4 4 5 1 1 1 3 3 6 2 2 2 7 7 8 1 1 1 9 9 25 11 11 11 25 25 27 14 14 14 15 15 25 16 16 16 17 17 25 12 12 12 18 18 19 1 1 1 13 13 18 14 14 14 16 16 20 18 18 18 23 23 24 4 4 4 4 10 10 10 12 12 13 25 25 25 33 33 34 2 2 2 10 10 14 3 3 3 4 4 10 12 12 12 13 13 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 31 31 31 31 31 31 4 5 16 5 16 16 3 6 27 6 27 27 7 8 29 8 29 29 9 25 29 25 29 29 25 27 29 27 29 29 15 25 31 25 31 31 17 25 31 25 31 31 18 19 27 19 27 27 13 18 21 18 21 21 16 20 22 20 22 22 23 24 31 24 31 31 10 12 13 26 12 13 26 13 26 26 33 34 35 34 35 35 10 14 28 14 28 28 4 10 30 10 30 30 13 20 32 20 32 32 100.728 109.595 114.3208 110.5806 108.3769 112.5932 102.0769 114.1225 106.3174 116.4754 102.3728 114.0028 113.6478 113.5189 95.1902 109.0231 112.418 112.5901 118.1849 114.4443 105.558 101.512 120.2319 94.6021 106.8199 116.7036 120.6765 110.3726 95.1525 104.8772 116.6436 110.3625 104.8795 106.9557 120.6356 95.1385 118.1723 114.4582 105.5553 101.5091 120.2273 94.6201 101.7855 108.9533 110.758 109.3084 114.1501 111.4008 108.378 114.3127 112.6026 100.7192 110.5783 109.6013 106.3195 102.3781 114.0019 102.0806 114.118 116.4713 113.5178 113.6458 95.1885 109.0231 112.5972 112.4157 63.9424 109.7058 74.6128 143.0457 79.6681 109.7061 96.6698 63.9427 96.0343 142.0629 116.3104 115.8299 124.1962 98.4377 98.8484 98.7148 101.7904 114.1409 109.3156 110.7617 108.9479 111.4001 104.4226 104.4629 118.6275 90.7341 117.1994 117.1895 90.7304 104.4623 117.1912 104.4286 117.187 118.6347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 4 4 4 5 5 5 16 16 16 2 2 2 5 5 5 16 16 16 2 2 2 4 4 4 5 5 5 1 1 1 6 6 6 27 27 27 1 1 1 3 3 3 6 6 6 2 2 2 7 7 7 8 8 8 1 1 1 1 9 9 9 9 29 29 29 29 1 1 1 9 9 9 25 25 25 11 11 11 11 27 27 27 27 29 29 29 29 11 11 11 25 25 25 29 29 29 11 11 11 25 25 25 27 27 27 15 15 15 25 25 25 31 31 31 14 14 14 14 15 15 15 15 31 31 31 31 14 14 14 15 15 15 25 25 25 17 17 17 25 25 25 31 31 31 16 16 16 16 17 17 17 17 31 31 31 31 16 16 16 17 17 17 25 25 25 12 12 12 19 19 19 27 27 27 12 12 12 18 18 18 19 19 19 1 1 1 13 13 13 21 21 21 14 14 14 16 16 16 22 22 22 18 18 18 23 23 23 24 24 24 4 4 4 10 10 10 12 12 12 13 13 13 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 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 25 25 25 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 16 16 16 3 3 3 3 3 3 3 3 3 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 25 25 25 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 25 25 25 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 14 14 14 14 14 14 14 14 14 25 25 25 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 18 18 18 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 31 31 31 31 31 31 31 31 31 26 26 26 26 26 26 26 26 26 26 26 26 3 6 27 3 6 27 3 6 27 9 25 29 9 25 29 9 25 29 13 18 21 13 18 21 13 18 21 7 8 29 7 8 29 7 8 29 10 14 28 10 14 28 10 14 28 4 10 30 4 10 30 4 10 30 10 12 13 26 10 12 13 26 10 12 13 26 3 10 30 3 10 30 3 10 30 4 12 13 26 4 12 13 26 4 12 13 26 2 14 28 2 14 28 2 14 28 3 4 30 3 4 30 3 4 30 18 19 27 18 19 27 18 19 27 4 10 13 26 4 10 13 26 4 10 13 26 13 20 32 13 20 32 13 20 32 1 18 21 1 18 21 1 18 21 4 10 12 26 4 10 12 26 4 10 12 26 12 20 32 12 20 32 12 20 32 16 20 22 16 20 22 16 20 22 2 10 28 2 10 28 2 10 28 14 20 22 14 20 22 14 20 22 23 24 31 23 24 31 23 24 31 12 13 32 12 13 32 12 13 32 33 34 35 33 34 35 33 34 35 33 34 35 -44.0848 -170.6213 62.8303 72.4803 -54.0561 179.3955 -160.0453 73.4183 -53.1301 151.714 -88.7948 13.7992 35.8814 155.3726 -102.0334 -87.9788 31.5124 134.1064 111.4122 -0.0054 -125.9379 -0.0197 -111.4373 122.6302 -122.6654 125.917 -0.0155 172.8772 -61.7682 55.6314 -62.1305 63.2241 -179.3763 62.9343 -171.7111 -54.3116 -66.33 53.0355 178.5413 40.3729 159.7385 -74.7558 167.0496 -73.5848 51.9209 -46.1525 48.4358 -178.8456 -164.3923 -69.8041 62.9145 71.9977 166.586 -60.6954 83.0217 15.8019 -38.5707 147.2418 -148.512 144.2682 89.8956 -84.2919 -26.3785 -93.5983 -147.9708 37.8416 20.6637 -84.4774 154.1654 -116.1983 138.6606 17.3034 137.6224 32.4812 -88.8759 150.7827 -91.1393 -148.484 3.8095 -81.4075 36.6704 -20.6743 131.6193 26.5598 144.6378 87.2931 -120.4133 -145.4711 92.7971 -30.0721 92.3663 -29.3655 -152.2347 -9.0404 -130.7723 106.3586 109.2232 -145.6742 -24.3087 -137.7414 -32.6388 88.7267 -25.0596 80.0431 -158.5915 145.3475 29.9567 -92.9145 -92.3602 152.249 29.3778 9.0283 -106.3624 130.7663 20.6689 -36.6755 81.4026 -132.3829 148.492 91.1476 -150.7742 -4.5598 -87.2929 -144.6374 -26.5592 119.6552 -80.0376 25.0703 158.6131 145.806 -109.0862 24.4566 32.6295 137.7374 -88.7198 87.9988 -151.7071 -35.8725 -31.49 88.8042 -155.3613 -134.1089 -13.8148 102.0197 38.5612 -15.8109 -83.0306 -147.1221 -89.8957 -144.2678 148.5125 84.421 147.9709 93.5989 26.3791 -37.7123 84.4911 -20.6488 -154.156 -138.6741 116.1859 -17.3213 -32.4881 -137.628 88.8648 66.345 -40.3646 -167.0395 -178.5254 74.7651 -51.9098 -53.0175 -159.7271 73.598 -114.1775 -0.0122 121.4234 -0.0152 114.1501 -124.4142 124.382 -121.4527 -0.017 53.128 160.051 -73.4177 -62.8251 44.0978 170.6292 -179.3859 -72.463 54.0684 171.7172 -62.9308 54.3108 61.7692 -172.8788 -55.6372 -63.2177 62.1343 179.3758 -48.4404 46.1454 178.833 -166.5908 -72.0049 60.6827 69.7956 164.3814 -62.931 -44.0875 -158.9985 78.8311 10.4458 -104.4651 133.3644 90.7035 -24.2074 -146.3778 145.051 30.14 -92.0304 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00000 0.00044 0.00373 0.00985 0.01097 0.01204 0.01212 0.01285 0.01319 0.01335 0.01534 0.01690 0.01783 0.01803 0.02006 0.02015 0.02147 0.02236 0.02438 0.02544 0.02663 0.02744 0.02788 0.02980 0.03022 0.03167 0.03337 0.03414 0.03528 0.03545 0.03649 0.03774 0.03831 0.04058 0.04062 0.04168 0.04197 0.04244 0.04410 0.04754 0.04820 0.04975 0.05032 0.05415 0.05696 0.05980 0.06151 0.06218 0.06769 0.06800 0.07088 0.07093 0.07524 0.08070 0.08445 0.08950 0.09220 0.09367 0.09391 0.10560 0.11165 0.11381 0.12938 0.13957 0.14711 0.14731 0.15507 0.16793 0.17022 0.18217 0.21397 0.21634 0.21760 0.22573 0.22752 0.22774 0.22831 0.23358 0.23397 0.25317 0.27777 0.28118 0.29571 0.33413 0.33544 0.33707 0.33750 0.33856 0.33903 0.34519 0.34523 0.34546 0.34612 0.34744 0.34749 0.34983 0.35114 0.35439 0.35445 Angle between NR and scaled steps= 0.88 degrees. Angle between quadratic step and forces= 88.80 degrees. 1 2 3 4 0.01863119 0.00077250 0.00000112 0.00000000 0.00071878 0.00000148 0.00000127 0.00000127 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 2.91071 2.89520 2.08156 2.88065 2.88144 2.07411 2.91286 2.07861 2.07832 2.89811 2.08719 3.88303 2.89218 2.07669 3.86952 2.91023 2.87621 2.91020 2.07697 3.87016 2.87622 2.89544 2.08721 3.88215 2.89220 2.91297 2.08130 2.89471 2.91072 2.08155 2.88136 2.07412 2.07831 2.07861 2.89801 4.79453 2.68121 2.68116 2.68036 2.08131 2.07116 2.07121 1.75803 1.91279 1.99527 1.93000 1.89153 1.96512 1.78158 1.99181 1.85559 2.03288 1.78674 1.98972 1.98353 1.98128 1.66138 1.90281 1.96206 1.96507 2.06272 1.99743 1.84233 1.77172 2.09844 1.65112 1.86436 2.03686 2.10620 1.92637 1.66072 1.83045 2.03581 1.92619 1.83049 1.86673 2.10549 1.66048 2.06250 1.99767 1.84229 1.77167 2.09836 1.65143 1.77649 1.90159 1.93309 1.90779 1.99230 1.94431 1.89155 1.99513 1.96529 1.75788 1.92996 1.91290 1.85563 1.78684 1.98971 1.78164 1.99173 2.03281 1.98126 1.98349 1.66135 1.90281 1.96519 1.96202 1.11600 1.91473 1.30224 2.49662 1.39047 1.91473 1.68721 1.11601 1.67612 2.47946 2.03000 2.02161 2.16763 1.71806 1.72523 1.72290 1.77658 1.99213 1.90792 1.93316 1.90150 1.94430 1.82252 1.82322 2.07044 1.58361 2.04552 2.04534 1.58354 1.82321 2.04537 1.82262 2.04530 2.07057 -0.76943 -2.97790 1.09660 1.26502 -0.94346 3.13104 -2.79332 1.28139 -0.92730 2.64791 -1.54976 0.24084 0.62625 2.71176 -1.78082 -1.53552 0.54999 2.34060 1.94451 -0.00009 -2.19803 -0.00034 -1.94495 2.14030 -2.14092 2.19767 -0.00027 3.01728 -1.07806 0.97095 -1.08438 1.10347 -3.13071 1.09841 -2.99692 -0.94792 -1.15768 0.92564 3.11613 0.70464 2.78796 -1.30474 2.91557 -1.28430 0.90619 -0.80551 0.84536 -3.12144 -2.86919 -1.21831 1.09807 1.25660 2.90747 -1.05933 1.44900 0.27580 -0.67319 2.56985 -2.59202 2.51796 1.56898 -1.47117 -0.46039 -1.63360 -2.58258 0.66046 0.36065 -1.47441 2.69069 -2.02804 2.42008 0.30200 2.40196 0.56690 -1.55118 2.63165 -1.59068 -2.59153 0.06649 -1.42083 0.64002 -0.36083 2.29719 0.46356 2.52441 1.52355 -2.10161 -2.53895 1.61961 -0.52486 1.61210 -0.51252 -2.65700 -0.15779 -2.28241 1.85631 1.90630 -2.54249 -0.42427 -2.40404 -0.56965 1.54857 -0.43737 1.39701 -2.76794 2.53679 0.52284 -1.62166 -1.61199 2.65725 0.51274 0.15757 -1.85637 2.28230 0.36074 -0.64011 1.42074 -2.31052 2.59168 1.59083 -2.63151 -0.07958 -1.52355 -2.52440 -0.46355 2.08838 -1.39692 0.43756 2.76832 2.54479 -1.90391 0.42685 0.56949 2.40397 -1.54845 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3.354123 4.203494 2.172179 0.000000 2.901298 2.579496 3.781742 3.367081 3.931327 3.000356 4.193067 4.680410 4.359492 2.527966 3.129353 1.540011 2.742463 0.000000 4.468352 4.444887 5.224720 4.205630 5.557647 5.124903 5.571822 6.186610 4.961720 3.041914 3.064786 1.099083 3.169733 2.257803 0.000000 1.524375 2.574914 3.772560 2.478619 2.197098 2.997614 4.678592 4.168854 3.060067 3.450573 4.467533 2.812178 1.532202 2.466370 3.910454 0.000000 3.060217 4.359272 5.090601 2.842480 3.588078 5.078751 6.055708 5.432902 2.754492 4.131235 4.959384 3.137405 1.104503 3.845050 4.021003 2.272784 0.000000 2.574803 2.792894 4.241839 3.543144 3.368184 2.929395 4.884293 4.873752 4.359250 3.611762 4.444467 2.391134 2.366019 1.541478 3.345562 1.540288 3.362996 0.000000 3.919865 3.351686 4.535446 4.436375 4.900568 3.535428 4.738801 5.481957 5.448309 3.288563 3.626852 2.164822 3.723351 1.101374 2.447843 3.435982 4.821739 2.170693 0.000000 3.772531 4.241825 5.610030 4.453751 4.542652 4.454086 6.271050 6.255783 5.090684 4.533442 5.223644 2.415420 2.421543 2.389283 3.177185 2.383357 3.234456 1.524748 2.732932 0.000000 2.197211 3.368489 4.542830 3.263590 2.370912 3.561686 5.495101 4.732064 3.587687 4.522606 5.556828 3.772923 2.178854 3.438724 4.859681 1.101510 2.518308 2.173516 4.298885 2.708418 0.000000 2.997418 2.929399 4.454131 4.241893 3.561168 2.641237 5.002938 4.996159 5.078620 4.296005 5.125091 3.394938 3.378749 2.226486 4.262186 2.226829 4.303173 1.097577 2.516407 2.240866 2.534147 0.000000 4.168852 4.873772 6.255800 4.959628 4.731901 4.996183 7.009956 6.760280 5.432908 5.413656 6.185465 3.401843 2.786039 3.398762 4.188518 2.659742 3.300855 2.207420 3.776820 1.099797 2.522596 2.665676 0.000000 4.678504 4.884186 6.270993 5.338995 5.494838 5.002743 6.794226 7.009879 6.055836 5.043760 5.570899 2.759407 3.403411 2.678567 3.195430 3.395869 4.237628 2.209096 2.566884 1.099955 3.753150 2.661387 1.791109 0.000000 3.029017 3.576934 3.900122 2.054811 3.967407 4.582146 4.584060 4.602561 2.519528 2.047659 2.588986 2.048001 2.054348 2.959870 2.591365 3.028935 2.519071 3.576881 3.889143 3.900096 3.967173 4.582114 4.602533 4.584068 0.000000 5.485722 5.681744 5.703553 4.357933 6.433287 6.685944 6.037984 6.517406 4.656480 3.440478 3.040445 3.424023 4.345006 4.635448 3.021171 5.479607 4.643075 5.671018 5.159571 5.682099 6.425021 6.677378 6.494774 6.013500 2.537155 0.000000 2.466285 1.541422 2.389183 2.742574 3.438599 2.226444 2.678523 3.398672 3.845141 1.540025 2.258401 2.527897 3.366817 1.531816 3.129628 2.901402 4.359254 2.579677 2.188767 3.781847 3.931547 3.000656 4.680526 4.193138 2.959758 4.642498 0.000000 3.435978 2.170742 2.732824 3.723412 4.298843 2.516546 2.566793 3.776765 4.821782 2.164771 2.449106 3.288306 4.436105 2.188764 3.626573 3.920093 5.448053 3.352046 2.335568 4.535657 4.900995 3.536048 5.482212 4.738970 3.888879 5.168979 1.101383 0.000000 2.438734 2.258326 1.533613 1.530477 3.049438 3.306597 2.201932 2.203936 2.294449 1.522026 2.287121 3.826268 3.746859 3.617613 4.431001 3.620397 4.266256 4.268269 4.507782 5.357455 4.520468 4.831084 6.050658 6.063089 2.658808 4.319886 2.427314 3.057626 0.000000 3.418153 3.313295 2.272408 2.253231 3.878596 4.318836 2.685168 2.675191 2.603863 2.245501 2.615097 4.622028 4.535117 4.609181 5.090557 4.600617 4.890024 5.324532 5.464231 6.329342 5.458040 5.922984 7.014872 7.033724 3.144964 4.305578 3.422782 3.915094 1.096008 0.000000 3.620490 4.268262 5.357454 3.747180 4.520562 4.831039 6.063076 6.050682 4.266582 3.826026 4.429145 1.522031 1.530487 2.427344 2.286797 2.438801 2.294417 2.258225 3.057739 1.533561 3.049359 3.306485 2.203978 2.201858 2.658806 4.296098 3.617551 4.507679 4.697022 5.515327 0.000000 4.600666 5.324516 6.329298 4.535355 5.458117 5.922955 7.033672 7.014841 4.890247 4.621718 5.088311 2.245546 2.253119 3.422899 2.614937 3.418152 2.603644 3.313254 3.915397 2.272465 3.878395 4.318793 2.675296 2.685295 3.144841 4.273849 4.609119 5.464115 5.515242 6.220346 1.096035 0.000000 6.025798 5.888389 5.677340 4.899394 6.973700 6.866605 5.757959 6.549202 5.323727 3.500370 2.707847 4.154823 5.362321 5.061131 3.632972 6.262616 5.796198 6.325024 5.442112 6.553166 7.290873 7.224580 7.469939 6.791742 3.411946 1.418836 4.763293 5.015209 4.397292 4.222249 5.320125 5.450029 0.000000 6.300779 6.441193 6.699708 5.396022 7.318537 7.345670 6.984998 7.595179 5.783849 4.310257 3.853432 3.520726 4.821032 4.851702 2.764158 6.008854 5.191839 5.908148 5.133306 5.627031 6.926035 6.909020 6.461647 5.725144 3.403966 1.418808 5.210389 5.643655 5.443131 5.579721 4.307685 4.058388 2.148693 0.000000 6.490651 6.848396 6.722617 5.206248 7.336828 7.894753 7.095632 7.417375 5.234086 4.642156 4.263600 4.701420 5.255872 5.977163 4.341157 6.515212 5.288627 6.891104 6.550188 6.809775 7.370419 7.929857 7.512560 7.195662 3.534695 1.418384 5.950015 6.512151 5.240212 4.998015 5.333593 5.127036 2.154999 2.152825 0.000000 C14H19PRh(1+) 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 0 302.029061 AuxInfo=1/0/N:1;2;3;4;10;12;13;14;16;18;20;27;29;31;26;25;5;6;7;8;9;11;15;17;19;21;22;23;24;28;30;32;33;34;35/rA:35nC0C0C0C0H0H0H0H0H0C0H0C0C0C0H0C0H0C0H0C0H0H0H0H0RhP0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9232,-.7452,-.8933;-2.1713,-1.3753,.4901;-1.636,-2.79,.297;-.5039,-1.244,-1.1835;-2.6365,-1.1616,-1.6222;-3.2066,-1.2879,.8436;-1.6078,-3.3814,1.224;-2.1717,-3.3602,-.4759;-.2042,-1.3804,-2.2378;.1881,-1.3156,.8743;.9812,-1.5432,1.6002;.2162,1.3078,.8718;-.4767,1.2463,-1.186;-1.1129,.7767,1.44;1.0126,1.5215,1.5985;-1.9067,.779,-.8951;-.1741,1.374,-2.2405;-2.1412,1.4174,.4869;-1.2553,1.1812,2.4545;-1.5756,2.8197,.2908;-2.6105,1.2092,-1.6251;-3.1782,1.3531,.8404;-2.0989,3.3997,-.4834;-1.5348,3.4124,1.2165;.9883,-.0139,-.4888;3.3455,-.0165,.4497;-1.1293,-.755,1.4417;-1.28,-1.1542,2.457;-.2394,-2.349,-.1581;.4921,-3.1189,-.4287;-.1888,2.3478,-.163;.5592,3.1011,-.4355;3.6279,-.995,1.4375;3.7187,1.1371,1.1865;4.5168,-.1569,-.3377; 0.6635330 0.4818558 0.3589916 1 -995.353647484 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 45. Keep R1 ints in memory in canonical form, NReq=1703830274. 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 2.26D+02 8.20D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 1.40D+02 2.39D+00. 105 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 1.87D+00 1.78D-01. 105 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 8.07D-03 1.09D-02. 105 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 2.94D-05 8.11D-04. 101 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 5.76D-08 3.52D-05. 32 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 7.99D-11 8.13D-07. 3 vectors produced by pass 7 Test12= 1.83D-14 1.00D-09 XBig12= 9.30D-14 2.80D-08. 1 vectors produced by pass 8 Test12= 1.83D-14 1.00D-09 XBig12= 1.13D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 662 with 108 vectors. Isotropic polarizability for W= 0.000000 180.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4592.800S Fri Sep 6 09:46:30 2024 -77.37248 -10.40406 -10.40386 -10.39979 -10.39959 -10.37637 -10.37623 -10.36860 -10.36851 -10.36609 -10.36598 -10.36084 -10.36075 -10.35312 -10.35304 -6.78475 -4.92470 -4.92462 -4.92154 -3.42730 -2.17380 -2.17115 -2.16843 -1.06850 -1.03244 -0.93557 -0.91258 -0.87095 -0.86852 -0.84852 -0.82654 -0.80560 -0.76312 -0.72924 -0.69992 -0.69283 -0.68246 -0.67733 -0.65483 -0.63304 -0.63018 -0.62190 -0.58370 -0.57561 -0.56615 -0.56173 -0.56057 -0.55051 -0.52169 -0.51528 -0.51169 -0.50958 -0.50782 -0.49394 -0.48853 -0.47793 -0.47701 -0.47027 -0.46181 -0.45258 -0.44047 -0.43699 -0.43522 -0.41390 -0.41365 -0.39399 -0.38910 -0.21810 -0.20008 -0.11816 -0.11249 -0.10375 -0.09905 -0.07950 -0.07165 -0.06305 -0.02766 -0.02350 -0.01542 -0.00790 -0.00355 0.00379 0.00785 0.01607 0.01840 0.02903 0.03404 0.03566 0.04250 0.04763 0.05121 0.06498 0.06553 0.06687 0.07802 0.08014 0.09006 0.09438 0.09899 0.10407 0.11914 0.13446 0.14418 0.14949 0.16503 0.17180 0.17379 0.17711 0.18494 0.19086 0.21074 0.22545 0.23468 0.23940 0.25348 0.26187 0.27002 0.28963 0.30294 0.30888 0.33444 0.34133 0.34897 0.35686 0.36244 0.37211 0.39260 0.40042 0.40625 0.43455 0.43669 0.45152 0.45926 0.46525 0.47090 0.47788 0.48733 0.49866 0.49997 0.50329 0.50841 0.51825 0.51902 0.52065 0.52894 0.53428 0.54156 0.54833 0.55317 0.55930 0.56207 0.56545 0.56673 0.56969 0.57127 0.57225 0.57492 0.58172 0.59345 0.59988 0.61000 0.61505 0.61724 0.62273 0.62429 0.63598 0.63778 0.64496 0.65709 0.66872 0.67059 0.68216 0.68487 0.69633 0.71420 0.72454 0.75521 0.75849 0.76978 0.78507 0.82979 0.83027 0.83554 0.84235 0.86155 0.86301 0.87817 0.90359 0.92408 0.96089 0.98981 1.00912 1.01809 1.04404 1.07344 1.08590 1.10771 1.11914 1.14370 1.15071 1.18606 1.21452 1.23345 1.23570 1.24094 1.30916 1.33717 1.35388 1.35861 1.36719 1.39157 1.39355 1.41242 1.41643 1.42557 1.46877 1.48995 1.50608 1.51225 1.51804 1.54903 1.55257 1.55408 1.55531 1.57414 1.58062 1.59649 1.60141 1.60779 1.61284 1.62726 1.64028 1.64045 1.64573 1.65731 1.67700 1.68500 1.69063 1.69529 1.70428 1.70633 1.72081 1.74014 1.74290 1.76982 1.77858 1.78814 1.79965 1.81996 1.82294 1.82842 1.83369 1.83956 1.85425 1.86198 1.86656 1.86676 1.87475 1.90919 1.92213 1.92346 1.92856 1.93462 1.93557 1.94585 1.97015 1.97386 1.97666 1.98547 1.99058 1.99253 1.99662 2.01126 2.02191 2.03132 2.03869 2.04948 2.08879 2.09766 2.10059 2.10543 2.11325 2.12013 2.13461 2.14916 2.15204 2.16579 2.17044 2.17957 2.19621 2.19670 2.21959 2.22781 2.25339 2.25378 2.28055 2.28342 2.29262 2.30937 2.31659 2.33431 2.36537 2.37425 2.38818 2.40058 2.44054 2.45707 2.47237 2.47743 2.50526 2.52030 2.53913 2.56549 2.57696 2.58011 2.59763 2.65125 2.67750 2.67754 2.69810 2.72974 2.74981 2.75932 2.76481 2.77791 2.79235 2.79278 2.82852 2.86947 2.88230 2.90306 2.92207 2.94157 2.96598 2.99527 3.01575 3.04881 3.06232 3.08730 48.60913 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 C C C C H H H H H C H C C C H C H C H C H H H H Rh P C H C H C H H H H 0.091013 -0.158881 0.164889 -0.178455 0.063030 0.057797 0.068302 0.069993 0.115270 -0.154927 0.084616 -0.157733 -0.179284 0.075885 0.086612 0.091035 0.115074 -0.158954 0.063004 0.164990 0.063031 0.057813 0.070003 0.068284 0.025468 0.022928 0.075415 0.063015 -0.084734 0.067354 -0.084073 0.067260 0.086865 0.087565 0.090530 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 10 12 13 14 16 18 20 25 26 27 29 31 C C C C C C C C C C C Rh P C C C 0.154043 -0.101084 0.303184 -0.063185 -0.070311 -0.071121 -0.064210 0.138889 0.154066 -0.101140 0.303277 0.025468 0.287888 0.138429 -0.017380 -0.016813 1.00000 199.771 0.166 190.457 5.672 -0.085 149.812 310.883 0.303 320.233 1.208 -0.186 279.548 -8.1370 -0.0011 0.0015 0.0015 3.3149 5.4481 13.2356 23.5591 80.0086 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0500 23.5149 80.0079 182.7616 225.6770 258.8019 266.9226 308.3584 329.8946 346.7875 364.3858 386.4895 401.6794 418.9549 464.5497 517.3243 534.0982 588.0833 588.3881 609.4146 623.0910 742.9871 744.2669 759.3345 770.6152 804.5442 845.3897 861.4743 872.2741 873.4931 901.8072 904.0797 909.9870 910.8075 941.8188 952.8316 961.6939 965.2165 972.1984 975.4621 979.6067 990.1923 998.6851 1007.3628 1024.1167 1047.5259 1058.2372 1065.9217 1080.7301 1081.4129 1100.8929 1105.5151 1110.1671 1119.7870 1125.7765 1133.8321 1144.3875 1176.4683 1206.9847 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