Gaussian 16 GINC-EXP-4-05 SEFOFDAU Title Card Required ES64L-G16RevC.01 16-Nov-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 37 37 79 79 363 (5D, 7F) def2SVP 105 105 C1[X(C12H20Cl2N2Pd)] C1[X(C12H20Cl2N2Pd)] RMN15 def2SVP FTS # opt=(calcfc,ts,noeigen) freq def2svp mn15 scf=xqc 349.4678 0 1 AuxInfo=1/1/N:2,30,34,4,6,5,3,16,14,1,29;25,21,22;19;20;18/E:(2,3);;;;/CRV:1.3,4.3,7.3,8.3,9.3,10.3;2.2,3.1;;;/rA:37C3C3C3CCCHHHHHHHC3HC3HPdClClC2N2HHCHHHNCHHHCHHH/rB:;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s3;s2;s21;s25;s25;s25;s1;s29;s30;s30;s30;s29;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=INT_folded_2D_constrainedangle_pt2_8_ts_B.log mem=200GB nprocshared=75 # opt=(calcfc,ts,noeigen) freq def2svp mn15 scf=xqc 1/5=1,10=4,11=1,18=20,26=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=2,74=-73,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=1,10=4,11=1,18=20,26=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=-73/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=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 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 14 14 16 18 18 18 21 21 25 25 25 29 29 30 30 30 34 34 34 7 14 29 4 8 24 5 16 23 6 9 18 6 10 11 12 13 15 16 17 19 20 22 22 25 26 27 28 30 34 31 32 33 35 36 37 1.0921 1.404 1.386 1.4254 1.0932 1.096 1.516 1.3833 1.0932 1.5221 1.1166 2.1292 1.5435 1.1033 1.099 1.1057 1.0954 1.0924 1.4082 1.0938 2.3454 2.3296 2.0851 1.1532 1.4545 1.0979 1.098 1.0981 1.449 1.4431 1.0981 1.1032 1.1067 1.1009 1.108 1.1003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 14 4 4 8 5 5 16 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 5 5 12 1 1 15 3 3 14 4 4 19 20 21 21 21 26 26 27 1 1 30 29 29 29 31 31 32 29 29 29 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 16 16 16 18 18 18 18 25 25 25 25 25 25 29 29 29 30 30 30 30 30 30 34 34 34 34 34 34 14 29 29 8 24 24 16 23 23 6 9 18 9 18 18 6 10 11 10 11 11 5 12 13 12 13 13 15 16 16 14 17 17 19 20 22 22 26 27 28 27 28 28 30 34 34 31 32 33 32 33 33 35 36 37 36 37 37 118.4339 113.6423 121.3744 118.6509 115.3861 115.9705 128.3425 115.0473 115.5473 114.3538 111.3161 118.9064 117.7219 112.5369 77.0692 113.5775 108.7248 107.5636 111.6515 109.0725 105.8898 110.0792 110.3671 109.4185 110.3267 108.6641 107.9347 116.8735 128.0592 114.6467 129.4224 115.3238 114.6461 91.2845 93.3177 87.3181 87.2468 109.8629 110.1987 109.6311 109.4175 108.9142 108.79 117.9666 118.6121 117.5182 109.4842 111.9674 111.334 107.6898 108.7329 107.5067 110.6937 113.2581 109.6955 107.7235 107.3771 107.8799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 A61 A62 A63 A64 A65 A66 4 19 22 18 4 19 22 18 18 18 21 22 18 18 21 22 22 20 25 21 22 20 25 21 20 22 17 17 20 22 17 17 -1 -1 -1 -1 -2 -2 -2 -2 180.5645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.5648 180.3141 181.4869 170.0193 184.3573 180.1379 180.8558 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 7 7 29 29 7 7 14 14 8 8 8 24 24 24 16 16 16 23 23 23 5 5 23 23 2 2 2 9 9 9 18 18 18 2 2 6 6 9 9 3 3 3 10 10 10 11 11 11 1 1 15 15 19 19 19 20 20 20 1 1 1 34 34 34 1 1 1 30 30 30 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 14 14 14 14 18 18 18 18 18 18 29 29 29 29 29 29 29 29 29 29 29 29 14 14 14 14 29 29 29 29 4 4 4 4 4 4 5 5 5 5 5 5 16 16 16 16 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 16 16 16 16 25 25 25 25 25 25 30 30 30 30 30 30 34 34 34 34 34 34 15 16 15 16 30 34 30 34 6 9 18 6 9 18 6 10 11 6 10 11 14 17 14 17 5 12 13 5 12 13 5 12 13 19 20 19 20 19 20 4 12 13 4 12 13 4 12 13 3 17 3 17 26 27 28 26 27 28 31 32 33 31 32 33 35 36 37 35 36 37 -159.4197 28.4774 -9.615 178.2822 179.3738 -28.31 28.2422 -179.4416 -177.6805 -41.2332 45.3884 -33.4264 103.0209 -170.3575 87.1609 -37.7984 -152.0355 -105.2708 129.7698 15.5327 -16.0467 173.4737 176.4373 5.9577 -82.0623 39.958 158.5879 144.4162 -93.5635 25.0664 57.605 179.6253 -61.7448 -16.9382 168.2921 -154.5966 30.6337 90.4759 -84.2938 -24.7783 -146.8225 95.0302 98.5953 -23.4489 -141.5961 -144.7296 93.2261 -24.9211 7.5862 178.1186 -164.6643 5.8681 -19.4449 101.5176 -138.5193 156.2938 -82.7437 37.2194 159.729 -80.9127 39.4699 7.1088 126.4671 -113.1503 148.7873 -90.1111 30.4727 -58.7731 62.3285 -177.0877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 384 A 363 A 629 384 1765.7724916893 37 1.00e+00 60 F Berny optimization. saddle point Step number 17 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.07406 -0.00003 0.00062 0.00108 0.00283 0.00411 0.00772 0.00974 0.01264 0.01394 0.01548 0.01726 0.01825 0.02011 0.02348 0.02473 0.02541 0.02618 0.03130 0.03150 0.03337 0.03660 0.03922 0.04379 0.04583 0.04643 0.05479 0.05755 0.05867 0.05901 0.05943 0.06002 0.06126 0.06537 0.07006 0.07217 0.07515 0.08201 0.08596 0.08860 0.09466 0.09621 0.10310 0.10543 0.11244 0.11613 0.11926 0.12065 0.12290 0.12407 0.12685 0.12822 0.13013 0.13548 0.13665 0.14385 0.15182 0.15621 0.15838 0.16039 0.16525 0.16907 0.17576 0.20038 0.20102 0.21076 0.25336 0.26842 0.28228 0.30238 0.30664 0.32015 0.32595 0.33161 0.33267 0.33617 0.33834 0.34362 0.34505 0.34935 0.35017 0.35332 0.35518 0.35675 0.35709 0.35734 0.35853 0.36484 0.36807 0.36862 0.36915 0.37319 0.37516 0.39390 0.40143 0.40508 0.44392 0.44658 0.46318 0.51754 0.63976 0.79456 1.35608 1.46666 1.68584 2.141967159e-13 -2.86450176e-05 Linear search 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 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 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 2.06372 2.65324 2.61890 2.69336 2.06591 2.07106 2.86448 2.61419 2.06582 2.87643 2.11012 4.02323 2.91688 2.08513 2.07684 2.08955 2.07001 2.06440 2.66089 2.06695 4.43144 4.40322 3.94106 2.17923 2.74858 2.07498 2.07494 2.07494 2.73815 2.72708 2.07519 2.08478 2.09137 2.08046 2.09377 2.07932 2.06695 1.98413 2.11838 2.07133 2.01433 2.02456 2.23970 2.00811 2.01642 1.99600 1.94354 2.07608 2.05494 1.96288 1.34424 1.98279 1.89712 1.87750 1.94867 1.90346 1.84817 1.92153 1.92642 1.90926 1.92568 1.89652 1.88373 2.03989 2.23489 2.00114 2.25889 2.01276 2.00106 1.59284 1.62885 1.52792 1.51870 1.91685 1.92026 1.91683 1.90163 1.90435 1.90371 2.05893 2.07042 2.05115 1.91091 1.95451 1.94267 1.87960 1.89761 1.87655 1.93221 1.97664 1.91444 1.88009 1.87407 1.88286 3.14756 3.04662 3.14732 3.17564 2.96653 3.21899 3.14021 3.14014 -2.78270 0.49596 -0.16666 3.11201 3.13231 -0.49169 0.49339 -3.13061 -3.10327 -0.72045 0.79099 -0.58310 1.79973 -2.97202 1.52025 -0.66066 -2.65436 -1.84073 2.26155 0.26784 -0.27996 3.02679 3.08190 0.10546 -1.43509 0.69499 2.76519 2.51607 -1.63703 0.43316 1.00248 3.13257 -1.08042 -0.29588 2.93843 -2.69806 0.53625 1.57916 -1.46972 -0.42985 -2.56037 1.66081 1.72315 -0.40738 -2.46938 -2.52376 1.62890 -0.43311 0.13069 3.10804 -2.87639 0.10096 -0.77831 1.32146 -2.86096 2.28774 -1.89567 0.20510 2.78511 -1.41458 0.68663 0.12058 2.20407 -1.97790 2.59484 -1.57466 0.52979 -1.02702 1.08667 -3.09207 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00122 -0.00118 -0.00136 -0.00505 -0.00026 -0.00096 0.00352 0.00246 0.00022 0.00063 0.00105 -0.00082 0.00420 0.00221 -0.00132 -0.00012 0.00014 -0.00029 -0.00334 -0.00016 -0.00291 0.00084 0.00968 0.00013 -0.00023 0.00001 -0.00006 0.00010 -0.00080 -0.00012 -0.00005 -0.00030 0.00029 0.00006 0.00004 -0.00017 0.00159 0.00356 0.00151 0.00525 0.00273 0.00287 0.00466 -0.00521 -0.00605 -0.00294 0.01000 0.00001 0.00511 -0.00082 -0.01295 0.01285 -0.00470 -0.00913 0.00274 -0.00758 0.00486 0.00891 -0.00928 0.00327 -0.00060 -0.00020 -0.00215 0.00317 -0.00630 0.00414 0.00100 -0.00105 0.00108 0.00294 -0.01121 0.00844 -0.00191 0.01524 -0.00294 -0.01100 0.00597 0.00380 -0.01106 -0.00125 0.00224 0.00053 0.00022 0.00052 0.00006 0.00037 -0.00066 -0.00055 0.00055 -0.00001 -0.00042 -0.00031 0.00034 -0.00015 -0.01312 0.00653 0.01962 0.02770 -0.01167 0.00404 -0.02262 -0.05183 -0.02187 -0.03179 -0.00659 -0.01651 0.01361 0.01708 -0.00049 0.00299 -0.03192 -0.01654 -0.02674 -0.01364 0.00174 -0.00846 -0.05811 -0.06731 -0.06594 -0.09672 -0.10592 -0.10455 -0.00823 -0.01628 0.03044 0.02239 -0.07994 -0.08091 -0.08714 -0.09825 -0.09923 -0.10545 -0.08434 -0.08532 -0.09155 0.01787 0.02167 0.02381 0.02762 0.02274 0.02655 0.10439 0.11051 0.11360 0.11009 0.11620 0.11929 0.11296 0.11907 0.12216 -0.00748 0.00036 -0.01717 -0.00933 -1.17128 -1.14360 -1.16211 -1.17429 -1.14662 -1.16513 0.00897 0.00991 0.00961 0.00504 0.00599 0.00569 -0.01097 -0.01097 -0.01146 -0.00800 -0.00800 -0.00849 0.00122 -0.00118 -0.00136 -0.00505 -0.00026 -0.00096 0.00355 0.00251 0.00022 0.00058 0.00105 -0.00083 0.00419 0.00221 -0.00132 -0.00012 0.00014 -0.00029 -0.00334 -0.00015 -0.00291 0.00084 0.00965 0.00013 -0.00021 0.00001 -0.00006 0.00010 -0.00080 -0.00012 -0.00005 -0.00030 0.00029 0.00006 0.00004 -0.00017 0.00155 0.00353 0.00148 0.00520 0.00268 0.00280 0.00442 -0.00537 -0.00621 -0.00295 0.00995 0.00010 0.00509 -0.00095 -0.01291 0.01273 -0.00473 -0.00905 0.00276 -0.00750 0.00483 0.00867 -0.00918 0.00329 -0.00053 -0.00015 -0.00219 0.00316 -0.00631 0.00413 0.00096 -0.00100 0.00104 0.00296 -0.01121 0.00840 -0.00191 0.01873 -0.00277 -0.01487 0.01290 0.00319 -0.01773 -0.00125 0.00224 0.00053 0.00022 0.00052 0.00006 0.00037 -0.00066 -0.00055 0.00055 -0.00001 -0.00042 -0.00031 0.00034 -0.00015 -0.01312 0.00649 0.01564 0.02513 -0.01165 0.00393 -0.02379 -0.05274 -0.02187 -0.03179 -0.00659 -0.01651 0.01361 0.01709 -0.00050 0.00298 -0.03198 -0.01653 -0.02671 -0.01368 0.00177 -0.00841 -0.05815 -0.06729 -0.06598 -0.09673 -0.10588 -0.10457 -0.00821 -0.01624 0.03042 0.02239 -0.07989 -0.08092 -0.08711 -0.09824 -0.09927 -0.10546 -0.08428 -0.08531 -0.09151 0.01800 0.02161 0.02400 0.02761 0.02286 0.02647 0.10441 0.11053 0.11359 0.11011 0.11623 0.11928 0.11298 0.11910 0.12216 -0.00748 0.00036 -0.01717 -0.00933 -1.16809 -1.14889 -1.15948 -1.17137 -1.15217 -1.16276 0.00897 0.00991 0.00961 0.00505 0.00599 0.00569 -0.01097 -0.01097 -0.01146 -0.00800 -0.00800 -0.00849 2.06495 2.65205 2.61755 2.68831 2.06565 2.07010 2.86803 2.61670 2.06603 2.87701 2.11117 4.02240 2.92107 2.08734 2.07552 2.08943 2.07016 2.06411 2.65756 2.06680 4.42853 4.40406 3.95072 2.17936 2.74837 2.07499 2.07488 2.07504 2.73735 2.72696 2.07514 2.08448 2.09166 2.08053 2.09381 2.07915 2.06850 1.98766 2.11986 2.07652 2.01701 2.02737 2.24412 2.00274 2.01021 1.99305 1.95348 2.07618 2.06003 1.96193 1.33132 1.99553 1.89239 1.86845 1.95142 1.89596 1.85300 1.93020 1.91724 1.91255 1.92515 1.89637 1.88154 2.04305 2.22858 2.00528 2.25985 2.01176 2.00210 1.59581 1.61764 1.53632 1.51679 1.93558 1.91749 1.90196 1.91453 1.90754 1.88598 2.05768 2.07266 2.05168 1.91113 1.95503 1.94273 1.87997 1.89695 1.87600 1.93276 1.97663 1.91402 1.87978 1.87441 1.88271 3.13444 3.05311 3.16296 3.20077 2.95488 3.22292 3.11642 3.08740 -2.80457 0.46418 -0.17325 3.09550 -3.13726 -0.47460 0.49289 -3.12764 -3.13526 -0.73698 0.76428 -0.59678 1.80150 -2.98043 1.46211 -0.72795 -2.72035 -1.93746 2.15567 0.16327 -0.28816 3.01055 3.11232 0.12785 -1.51498 0.61407 2.67807 2.41783 -1.73630 0.32770 0.91820 3.04726 -1.17193 -0.27788 2.96004 -2.67407 0.56385 1.60202 -1.44324 -0.32543 -2.44984 1.77440 1.83325 -0.29115 -2.35010 -2.41078 1.74800 -0.31095 0.12321 3.10839 -2.89355 0.09163 -1.94641 0.17257 2.26275 1.11637 -3.04784 -0.95766 2.79408 -1.40467 0.69624 0.12562 2.21006 -1.97221 2.58387 -1.58563 0.51833 -1.03502 1.07867 -3.10056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 2.187522 0.298788 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.441866e-04 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 14 14 16 18 18 18 21 21 25 25 25 29 29 30 30 30 34 34 34 7 14 29 4 8 24 5 16 23 6 9 18 6 10 11 12 13 15 16 17 19 20 22 22 25 26 27 28 30 34 31 32 33 35 36 37 1.0921 1.404 1.3859 1.4253 1.0932 1.096 1.5158 1.3834 1.0932 1.5221 1.1166 2.129 1.5435 1.1034 1.099 1.1057 1.0954 1.0924 1.4081 1.0938 2.345 2.3301 2.0855 1.1532 1.4545 1.098 1.098 1.098 1.449 1.4431 1.0981 1.1032 1.1067 1.1009 1.108 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 14 4 4 8 5 5 16 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 5 5 12 1 1 15 3 3 14 4 4 19 20 21 21 21 26 26 27 1 1 30 29 29 29 31 31 32 29 29 29 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 16 16 16 18 18 18 18 25 25 25 25 25 25 29 29 29 30 30 30 30 30 30 34 34 34 34 34 34 14 29 29 8 24 24 16 23 23 6 9 18 9 18 18 6 10 11 10 11 11 5 12 13 12 13 13 15 16 16 14 17 17 19 20 22 22 26 27 28 27 28 28 30 34 34 31 32 33 32 33 33 35 36 37 36 37 37 118.4278 113.6822 121.3743 118.6784 115.4129 115.9989 128.3252 115.0561 115.5322 114.3624 111.3565 118.9506 117.7393 112.4648 77.0191 113.6057 108.697 107.5728 111.6505 109.0601 105.8924 110.0954 110.3755 109.3927 110.3332 108.6627 107.9299 116.8769 128.0499 114.6572 129.4247 115.3227 114.6522 91.2633 93.3265 87.5432 87.0153 109.8276 110.0227 109.8263 108.9553 109.1112 109.0745 117.968 118.6262 117.5223 109.4869 111.9852 111.3066 107.6931 108.7251 107.5184 110.7075 113.253 109.6895 107.7214 107.3764 107.8798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 A60 A61 A62 A63 A64 A65 4 19 22 18 4 19 22 18 18 21 22 18 18 21 22 20 25 21 22 20 25 20 22 17 17 20 22 17 -1 -1 -1 -1 -2 -2 -2 180.3417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.5585 180.3284 181.9508 169.9695 184.4347 179.921 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 7 7 29 29 7 7 14 14 8 8 8 24 24 24 16 16 16 23 23 23 5 5 23 23 2 2 2 9 9 9 18 18 18 2 2 6 6 9 9 3 3 3 10 10 10 11 11 11 1 1 15 15 19 19 19 20 20 20 1 1 1 34 34 34 1 1 1 30 30 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 14 14 14 14 18 18 18 18 18 18 29 29 29 29 29 29 29 29 29 29 29 14 14 14 14 29 29 29 29 4 4 4 4 4 4 5 5 5 5 5 5 16 16 16 16 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 16 16 16 16 25 25 25 25 25 25 30 30 30 30 30 30 34 34 34 34 34 15 16 15 16 30 34 30 34 6 9 18 6 9 18 6 10 11 6 10 11 14 17 14 17 5 12 13 5 12 13 5 12 13 19 20 19 20 19 20 4 12 13 4 12 13 4 12 13 3 17 3 17 26 27 28 26 27 28 31 32 33 31 32 33 35 36 37 35 36 -159.4368 28.4166 -9.5487 178.3048 -180.5319 -28.1718 28.2689 -179.371 -177.8044 -41.2786 45.3203 -33.4089 103.1169 -170.2842 87.104 -37.853 -152.0839 -105.4659 129.5771 15.3462 -16.0403 173.4225 176.5799 6.0427 -82.2246 39.8203 158.4335 144.16 -93.7951 24.8181 57.4381 179.4831 -61.9038 -16.9527 168.3595 -154.5875 30.7247 90.4792 -84.2086 -24.6285 -146.6984 95.1573 98.729 -23.341 -141.4853 -144.6011 93.329 -24.8153 7.4881 178.0773 -164.8048 5.7844 -44.5941 75.7141 196.0793 131.0778 -108.6139 11.7512 159.575 -81.0495 39.3412 6.9086 126.2841 -113.3253 148.6734 -90.2211 30.3549 -58.844 62.2614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 349.4678 AuxInfo=1/1/N:2,30,34,4,6,5,3,16,14,1,29;25,21,22;19;20;18/E:(2,3);;;;/CRV:1.3,4.3,7.3,8.3,9.3,10.3;2.2,3.1;;;/rA:37C3C3C3CCCHHHHHHHC3HC3HPdClClC2N2HHCHHHNCHHHCHHH/rB:;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s3;s2;s21;s25;s25;s25;s1;s29;s30;s30;s30;s29;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.080644 0.000000 3.155683 3.379923 0.000000 3.006845 1.425425 2.740351 0.000000 3.206514 3.199464 1.516033 2.512440 0.000000 3.433158 2.477474 2.559852 1.522068 1.543535 0.000000 1.092094 2.366062 3.032643 3.019868 2.614648 2.941853 0.000000 2.533867 1.093248 4.085395 2.172876 4.180409 3.484808 3.156362 0.000000 3.987933 2.106131 3.625772 1.116599 3.467214 2.268187 4.086336 2.459647 0.000000 2.789124 3.343831 2.142306 3.106418 1.103280 2.203717 1.949663 4.345161 4.165354 0.000000 4.268407 4.237999 2.124105 3.380657 1.099037 2.167724 3.595659 5.225960 4.180648 1.757575 0.000000 3.523259 2.630734 3.440746 2.170438 2.188807 1.105727 2.839524 3.685498 2.840057 2.372040 2.739435 0.000000 4.504164 3.372309 3.084304 2.150633 2.159763 1.095402 4.026207 4.277956 2.445732 3.015254 2.297324 1.780023 0.000000 1.404026 2.703783 2.523996 3.212445 3.235236 3.776564 2.150379 2.960455 4.142119 3.089074 4.227971 4.234004 4.716483 0.000000 2.133389 3.348499 3.419629 3.994031 4.299261 4.772612 3.077329 3.256033 4.778248 4.173122 5.271442 5.238880 5.681291 1.092440 0.000000 2.528263 3.265035 1.383278 3.137487 2.610312 3.460605 2.841798 3.693412 4.033384 2.814461 3.406539 4.202409 4.186822 1.408216 2.111772 0.000000 3.443773 4.142023 2.098610 3.957660 3.538416 4.398142 3.886777 4.378843 4.699710 3.825644 4.177986 5.225988 4.995336 2.112837 2.322138 1.093788 0.000000 4.102368 3.082099 2.587729 2.129177 3.337669 3.055209 4.405222 3.279659 2.171674 4.196793 3.958353 4.053829 3.211490 3.502965 3.977771 2.841879 3.077155 0.000000 3.856332 3.114253 3.986204 3.202840 4.868192 4.590839 4.660959 2.543068 3.233740 5.348234 5.765642 5.300968 5.106081 3.199319 3.031614 3.336091 3.356479 2.345401 0.000000 5.631934 4.622760 3.127737 3.245720 3.359211 3.141072 5.511414 5.172437 3.185402 4.460585 3.300210 4.176970 2.551122 5.181958 5.900415 4.161078 4.433957 2.329633 4.666401 0.000000 6.947000 6.176403 5.058730 5.345369 6.186593 6.165562 7.413713 6.049871 5.088007 7.088537 6.506802 7.219877 6.037597 5.944258 5.979509 5.078713 4.561160 3.238018 3.904995 3.898917 0.000000 5.882284 5.055565 4.045403 4.198315 5.111821 5.038371 6.310641 5.003190 4.000584 6.010264 5.508492 6.083562 4.974357 4.962972 5.115145 4.120474 3.774330 2.085118 3.064467 3.050942 1.153204 0.000000 4.226934 4.339254 1.093185 3.489310 2.212850 3.234302 4.110516 4.983133 4.183105 2.973153 2.327556 4.208543 3.435260 3.443077 4.196642 2.100663 2.324839 2.771725 4.462371 2.733483 4.610910 3.730153 0.000000 2.212157 1.096021 3.983197 2.138379 3.426568 2.641347 2.155417 1.856307 2.796819 3.310298 4.413706 2.319741 3.587697 3.279026 3.985242 3.968737 4.947819 4.080006 4.178231 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AuxInfo=1/1/N:2,30,34,4,6,5,3,16,14,1,29;25,21,22;19;20;18/E:(2,3);;;;/CRV:1.3,4.3,7.3,8.3,9.3,10.3;2.2,3.1;;;/rA:37C3C3C3CCCHHHHHHHC3HC3HPdClClC2N2HHCHHHNCHHHCHHH/rB:;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s3;s2;s21;s25;s25;s25;s1;s29;s30;s30;s30;s29;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5439537 0.2179486 0.1792296 -100.23526 -100.23478 -14.14450 -14.12300 -10.12782 -10.11742 -10.11359 -10.09634 -10.08527 -10.08224 -10.07749 -10.07065 -10.05782 -10.05681 -10.05441 -10.04262 -9.07950 -9.07862 -7.10440 -7.10315 -7.09510 -7.09494 -7.09443 -7.09427 -3.40318 -2.13658 -2.13346 -2.10223 -0.99211 -0.97174 -0.86918 -0.82744 -0.82267 -0.80011 -0.76647 -0.75173 -0.74411 -0.73360 -0.70434 -0.66916 -0.61276 -0.60641 -0.57599 -0.57162 -0.55594 -0.52179 -0.52064 -0.51972 -0.51855 -0.51179 -0.50725 -0.49532 -0.47706 -0.47314 -0.44840 -0.44549 -0.43884 -0.43676 -0.42470 -0.41508 -0.41243 -0.40127 -0.39765 -0.39228 -0.37734 -0.37318 -0.35518 -0.34329 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2.39546 2.40246 2.41265 2.41947 2.43863 2.45370 2.46676 2.48979 2.51415 2.53420 2.57294 2.58021 2.59584 2.62343 2.62512 2.63763 2.67056 2.67262 2.70391 2.71808 2.75070 2.75305 2.75641 2.75849 2.79128 2.81010 2.84991 2.85382 2.86460 2.86797 2.88335 2.90272 2.91032 2.91315 2.93986 2.94507 2.96167 2.96906 2.98332 2.99076 2.99882 3.07187 3.13550 3.21681 3.32052 3.40318 51.39132 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 C C C C C C H H H H H H H C H C H Pd Cl Cl C N H H C H H H N C H H H C H H H 0.005476 0.103561 -0.085851 -0.171952 0.101928 0.102448 0.008065 0.044636 0.079497 0.010976 0.015159 -0.015368 0.034910 0.058915 0.002230 0.030356 0.021884 -0.117971 -0.318390 -0.300661 -0.277547 0.201322 0.047340 0.004353 0.086116 0.082219 0.078102 0.081947 -0.295597 0.110542 0.021670 0.030836 0.028395 0.101680 0.033188 0.028249 0.027335 -0.00000 1.1928 -2.3586 1.9584 3.2896 -86.1183 -133.9686 -131.3513 19.1885 -8.9483 -2.7762 31.0278 -16.8225 -14.2052 19.1885 -8.9483 -2.7762 -174.2042 -15.2334 -20.4473 -22.0948 -108.3993 -2.1774 -32.6454 -1.8999 7.5342 5.8526 -4170.2786 -1977.0533 -747.3960 374.4935 -154.1244 60.2104 -5.5193 -13.5939 -12.2443 -1079.6630 -1046.3332 -450.4480 -24.7467 -8.3322 -1.0597 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 0 349.4678 AuxInfo=1/1/N:2,30,34,4,6,5,3,16,14,1,29;25,21,22;19;20;18/E:(2,3);;;;/CRV:1.3,4.3,7.3,8.3,9.3,10.3;2.2,3.1;;;/rA:37C3C3C3CCCHHHHHHHC3HC3HPdClClC2N2HHCHHHNCHHHCHHH/rB:;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s3;s2;s21;s25;s25;s25;s1;s29;s30;s30;s30;s29;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.082201 0.000000 3.155397 3.381373 0.000000 3.006359 1.425264 2.740548 0.000000 3.205821 3.201482 1.515816 2.512754 0.000000 3.430737 2.477520 2.560093 1.522139 1.543546 0.000000 1.092074 2.366027 3.031358 3.016813 2.612466 2.936620 0.000000 2.535738 1.093234 4.085538 2.173021 4.181580 3.485034 3.156904 0.000000 3.988404 2.106507 3.624430 1.116626 3.466552 2.268474 4.084062 2.460796 0.000000 2.789274 3.347727 2.141848 3.107882 1.103401 2.203806 1.949317 4.348257 4.166459 0.000000 4.268002 4.239503 2.124021 3.380219 1.099017 2.167559 3.594106 5.226630 4.178658 1.757685 0.000000 3.519043 2.630237 3.440441 2.170616 2.188909 1.105740 2.832513 3.685667 2.841907 2.371865 2.740069 0.000000 4.502101 3.371673 3.085575 2.150366 2.159756 1.095404 4.021084 4.277714 2.444895 3.014918 2.296723 1.779981 0.000000 1.404032 2.705677 2.523984 3.213117 3.234791 3.775629 2.150301 2.961743 4.142995 3.088557 4.227801 4.231435 4.716489 0.000000 2.133425 3.350997 3.419915 3.996053 4.299048 4.772595 3.077320 3.258362 4.780964 4.172303 5.271383 5.236930 5.682501 1.092431 0.000000 2.528050 3.266343 1.383371 3.137811 2.610006 3.460331 2.841252 3.693378 4.032801 2.813820 3.406565 4.200980 4.187785 1.408083 2.111769 0.000000 3.443660 4.143120 2.098675 3.958276 3.538122 4.398382 3.886437 4.378413 4.699213 3.824699 4.177968 5.225027 4.997172 2.112787 2.322224 1.093783 0.000000 4.102060 3.082475 2.584046 2.129002 3.334090 3.053875 4.401891 3.280376 2.170598 4.194266 3.953397 4.052872 3.210971 3.503627 3.981186 2.840481 3.076615 0.000000 3.858248 3.114249 3.983376 3.201858 4.866135 4.589435 4.660629 2.543110 3.232256 5.347791 5.762559 5.299746 5.104907 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1.385864 2.771209 4.532846 4.029713 4.532972 4.583105 2.080637 2.846454 4.861224 4.007033 5.583836 4.459252 5.661572 2.432691 2.633790 3.770004 4.540828 5.214172 4.454545 6.907750 7.963627 6.927461 5.593488 2.620557 9.312172 9.615243 9.485198 10.046239 0.000000 2.429732 3.426683 5.270117 4.708764 5.585464 5.586589 3.386418 3.019836 5.359718 5.215059 6.664641 5.612614 6.611374 2.862199 2.484206 4.249408 4.746745 5.495340 4.111513 7.499859 7.850779 6.920956 6.246883 3.570701 9.099546 9.274315 9.222470 9.944509 1.448965 0.000000 3.319981 4.066119 6.287230 5.441016 6.475581 6.331549 4.151235 3.563741 5.993952 6.061457 7.557760 6.220779 7.350819 3.937314 3.573352 5.324936 5.839603 6.382948 4.890041 8.392550 8.740989 7.821343 7.287083 4.025569 9.972858 10.068978 10.132382 10.831878 2.089744 1.098146 0.000000 2.909430 4.265502 5.481562 5.421314 5.987242 6.234429 3.864678 3.911210 6.134960 5.571738 7.023639 6.350204 7.261326 2.959012 2.302042 4.294302 4.605172 5.928446 4.486600 7.942644 8.013669 7.160493 6.382783 4.491813 9.187414 9.395025 9.178785 10.075388 2.124488 1.103216 1.777470 0.000000 2.620000 3.033492 5.011293 4.216890 5.472132 5.331111 3.666977 2.361109 4.710817 5.321492 6.562183 5.509185 6.270286 2.757109 2.291441 3.997039 4.397125 4.757947 3.117993 6.905514 6.955314 6.058343 5.919639 3.468509 8.181183 8.289381 8.357008 9.043364 2.118879 1.106706 1.791935 1.782391 0.000000 2.433006 3.252127 5.469267 4.551159 5.093334 4.905804 2.588620 3.434311 5.304371 4.459035 6.079824 4.453569 5.959678 3.736896 4.067472 4.960546 5.840825 6.136615 5.543785 7.626495 9.082359 8.001613 6.561210 2.606522 10.469162 10.748337 10.726811 11.151563 1.443111 2.472764 2.498023 3.260200 3.175844 0.000000 3.303375 4.322996 6.395593 5.640163 6.066417 5.977656 3.488516 4.397677 6.386391 5.341948 7.026482 5.496991 7.037170 4.489253 4.654913 5.780443 6.590643 7.150565 6.382228 8.690455 10.005691 8.952009 7.479174 3.700890 11.364287 11.622275 11.568336 12.089446 2.101950 2.757214 2.465412 3.337294 3.672872 1.100934 0.000000 3.000007 3.080187 5.874850 4.421298 5.443321 4.936642 3.202494 3.102323 4.974850 4.973051 6.441376 4.429601 5.912863 4.277741 4.586540 5.452776 6.334017 6.117608 5.452841 7.635955 9.074733 7.994017 6.955714 2.360621 10.460770 10.654560 10.816014 11.130291 2.138381 2.823607 2.629747 3.811525 3.249338 1.107978 1.783890 0.000000 2.552953 3.383515 5.234343 4.469911 4.599137 4.475193 2.223293 3.878777 5.308954 3.844808 5.482817 3.872534 5.509309 3.932941 4.503652 4.962201 5.942941 6.214998 6.031058 7.401582 9.297396 8.180491 6.314992 2.551955 10.718486 11.084997 10.991539 11.319578 2.088848 3.398667 3.573312 4.086480 4.046393 1.100327 1.773790 1.785199 0.000000 C12H20Cl2N2Pd 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 0 349.4678 AuxInfo=1/1/N:2,30,34,4,6,5,3,16,14,1,29;25,21,22;19;20;18/E:(2,3);;;;/CRV:1.3,4.3,7.3,8.3,9.3,10.3;2.2,3.1;;;/rA:37C3C3C3CCCHHHHHHHC3HC3HPdClClC2N2HHCHHHNCHHHCHHH/rB:;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s3;s2;s21;s25;s25;s25;s1;s29;s30;s30;s30;s29;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5471578 0.2172734 0.1791070 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 46. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 1.25D-01 1.60D-01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 2.32D-02 3.25D-02. 108 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 5.98D-04 3.55D-03. 108 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 7.69D-06 2.40D-04. 108 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 4.64D-08 1.69D-05. 108 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 1.89D-10 1.26D-06. 78 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 5.92D-13 6.07D-08. 11 vectors produced by pass 7 Test12= 2.24D-14 1.00D-09 XBig12= 1.55D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 737 with 114 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 6 6 6 6 6 1 1 1 1 1 1 1 6 1 6 1 46 17 17 6 7 1 1 6 1 1 1 7 6 1 1 1 6 1 1 1 0.000048847 0.000049833 -0.000082829 0.000127701 -0.000013211 -0.000056997 0.000076688 0.000110870 -0.000076776 -0.000140879 -0.000028880 0.000014757 -0.000155020 -0.000124149 0.000024069 0.000014571 -0.000000189 0.000065499 -0.000056085 0.000013235 0.000011598 0.000003958 -0.000008749 0.000030791 0.000009302 0.000006591 0.000017252 0.000050184 -0.000023458 0.000017609 0.000012908 0.000006398 -0.000007352 0.000003264 0.000024412 -0.000001792 -0.000009750 -0.000029972 -0.000020247 -0.000049949 0.000010687 0.000056459 0.000008455 0.000013207 0.000021677 0.000020487 -0.000021390 -0.000029492 -0.000008505 -0.000001678 -0.000015619 0.000085367 0.000024292 -0.000010366 0.000018407 -0.000015006 -0.000031035 -0.000025215 -0.000007419 -0.000013997 0.000089244 -0.000091194 0.000229160 -0.000021288 0.000011139 0.000078216 0.000012615 -0.000007638 0.000017178 -0.000010894 -0.000003598 -0.000005839 -0.000432103 0.000579666 -0.000673938 0.000090714 -0.000170979 0.000446982 0.000331537 -0.000335766 -0.000022870 -0.000079880 0.000051072 -0.000011814 -0.000017521 -0.000036879 -0.000000390 0.000040406 0.000015094 0.000039026 -0.000004570 0.000003673 0.000000265 0.000012143 -0.000001287 0.000000246 -0.000031913 0.000016662 -0.000015575 -0.000004259 -0.000051063 0.000004038 -0.000004738 0.000009995 -0.000005859 0.000004139 -0.000000440 -0.000000860 -0.000008369 0.000026117 0.000008823 0.000673938 0.000123156 8 -1625.03998622 PT48660S 2022-11-16T11:16:28.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 16 18 19 20 21 22 25 29 30 34 C C C C C C C C Pd Cl Cl C N C N C C 0.013541 0.152549 -0.038511 -0.092455 0.128064 0.121991 0.061145 0.052240 -0.117971 -0.318390 -0.300661 -0.277547 0.201322 0.328384 -0.295597 0.191444 0.190452 -0.00000 -100.23538 -100.23473 -14.14449 -14.12303 -10.12782 -10.11741 -10.11353 -10.09635 -10.08530 -10.08211 -10.07741 -10.07042 -10.05773 -10.05690 -10.05434 -10.04264 -9.07962 -9.07857 -7.10451 -7.10311 -7.09521 -7.09506 -7.09438 -7.09422 -3.40331 -2.13673 -2.13354 -2.10239 -0.99212 -0.97174 -0.86913 -0.82744 -0.82263 -0.80006 -0.76648 -0.75170 -0.74420 -0.73358 -0.70431 -0.66911 -0.61272 -0.60644 -0.57594 -0.57159 -0.55590 -0.52177 -0.52062 -0.51934 -0.51896 -0.51175 -0.50724 -0.49534 -0.47703 -0.47310 -0.44840 -0.44552 -0.43887 -0.43676 -0.42469 -0.41506 -0.41244 -0.40121 -0.39761 -0.39220 -0.37741 -0.37316 -0.35513 -0.34333 -0.33802 -0.33406 -0.30880 -0.29605 -0.29334 -0.28327 -0.27169 -0.25293 -0.24684 -0.24235 -0.22617 -0.07116 -0.01411 0.03380 0.03945 0.04393 0.07184 0.07379 0.09128 0.09895 0.10578 0.12234 0.13013 0.14127 0.14470 0.15174 0.15298 0.15751 0.16092 0.16343 0.16634 0.16803 0.18106 0.18752 0.19230 0.19937 0.20747 0.21069 0.22142 0.22838 0.23281 0.24771 0.25148 0.26294 0.27688 0.28482 0.29339 0.30817 0.32582 0.33118 0.33692 0.34253 0.36674 0.38435 0.39616 0.42313 0.42591 0.44043 0.45058 0.46231 0.46889 0.47377 0.48130 0.48806 0.49212 0.50532 0.51063 0.51630 0.52090 0.53079 0.53239 0.55581 0.57082 0.57407 0.59007 0.59588 0.60136 0.60956 0.61743 0.62447 0.62911 0.63743 0.63913 0.65569 0.65847 0.65966 0.66210 0.66245 0.67001 0.67369 0.67975 0.68367 0.68900 0.69494 0.70294 0.70755 0.70882 0.71350 0.71550 0.72259 0.72609 0.73201 0.73373 0.74134 0.74309 0.75408 0.76194 0.77444 0.77905 0.78528 0.79995 0.80425 0.80961 0.83137 0.84410 0.84620 0.85767 0.86671 0.88055 0.88439 0.89500 0.90010 0.90185 0.91329 0.92215 0.92719 0.94336 0.95458 0.96293 0.96642 0.97577 1.00538 1.00642 1.02194 1.03414 1.04820 1.05316 1.06309 1.09011 1.10254 1.10949 1.12118 1.12893 1.14280 1.16144 1.17711 1.19403 1.19917 1.20727 1.23001 1.24705 1.25643 1.26659 1.28097 1.30702 1.31097 1.32306 1.34441 1.36070 1.36848 1.39362 1.42365 1.46626 1.48215 1.49271 1.49790 1.50418 1.53329 1.53589 1.54122 1.54645 1.55125 1.56244 1.56793 1.58763 1.59980 1.60532 1.61456 1.62822 1.64761 1.65758 1.69057 1.70298 1.71168 1.73150 1.73364 1.75458 1.75509 1.75613 1.76008 1.76875 1.77931 1.79191 1.79931 1.80040 1.81401 1.81959 1.82653 1.83175 1.84229 1.85898 1.86388 1.86740 1.87669 1.89138 1.91026 1.92477 1.93342 1.94275 1.96784 1.97979 1.98888 1.99566 2.00237 2.00455 2.01803 2.02007 2.02650 2.04472 2.04690 2.07458 2.09509 2.10331 2.12524 2.13044 2.13320 2.14915 2.16145 2.17258 2.20128 2.21993 2.22207 2.22326 2.23376 2.26013 2.27403 2.28303 2.28911 2.31327 2.32867 2.34524 2.34952 2.35613 2.36111 2.37032 2.37528 2.38556 2.39280 2.39540 2.40246 2.41288 2.41941 2.43842 2.45384 2.46659 2.48979 2.51422 2.53419 2.57296 2.58024 2.59579 2.62362 2.62528 2.63768 2.67058 2.67272 2.70369 2.71815 2.75204 2.75315 2.75544 2.75808 2.79132 2.81009 2.84992 2.85384 2.86468 2.86798 2.88344 2.90270 2.91032 2.91324 2.93996 2.94508 2.96146 2.96914 2.98299 2.99113 2.99879 3.07201 3.13554 3.21714 3.32076 3.40315 51.39093 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 C C C C C C H H H H H H H C H C H Pd Cl Cl C N H H C H H H N C H H H C H H H 0.005568 0.103968 -0.086523 -0.171989 0.102479 0.102252 0.007915 0.044728 0.079546 0.010999 0.015060 -0.015390 0.034778 0.058765 0.002082 0.030494 0.021878 -0.118012 -0.317589 -0.301180 -0.277465 0.201119 0.047214 0.004212 0.086184 0.081617 0.077696 0.082977 -0.295530 0.110536 0.021700 0.030885 0.028477 0.101681 0.033203 0.028287 0.027377 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 372.801 -28.505 285.060 -14.037 -8.471 254.276 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1590 -2.2772 1.9548 3.2172 -85.7684 -134.1658 -131.3581 18.9884 -8.9637 -2.7841 31.3291 -17.0684 -14.2607 18.9884 -8.9637 -2.7841 -175.9412 -13.9905 -20.8050 -21.7790 -107.6079 -1.8157 -32.2934 -2.8442 7.6971 5.4261 -4172.9839 -1971.0590 -748.2193 370.9314 -158.2721 56.3360 -6.5284 -10.8394 -12.5461 -1080.6379 -1053.0107 -444.5610 -22.4860 -8.2928 2.1660 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1625.0399862 5.139E-9 1.149E-6 23.2879729,-12.683292,-10.6046809,14.1206811,-6.6811389,-2.0323183 C01 [X(C12H20Cl2N2Pd1)] 0.4553508 -0.8901432 0.7761303 0.000000005 0.000000679 0.000000358 0.000000055 -0.000000730 -0.000000331 -0.000000349 0.000000891 -0.000001251 0.000000038 -0.000001021 -0.000000822 -0.000000558 0.000000542 -0.000002057 -0.000000417 -0.000000672 -0.000001880 -0.000000239 0.000000863 -0.000000561 0.000000368 -0.000001207 0.000000795 0.000000009 -0.000001854 -0.000000700 -0.000000637 0.000001427 -0.000001746 -0.000001043 0.000000697 -0.000002879 -0.000000125 -0.000001069 -0.000002036 -0.000000102 -0.000000790 -0.000002751 -0.000000144 0.000001120 0.000000727 0.000000053 0.000001368 0.000001452 -0.000000322 0.000001319 -0.000000340 -0.000000256 0.000001712 0.000000326 -0.000000143 -0.000000324 -0.000000431 0.000000461 -0.000000745 0.000001464 -0.000000277 -0.000000749 -0.000002158 0.000000236 -0.000000434 0.000002441 0.000000206 -0.000000849 -0.000000322 -0.000000425 0.000001257 -0.000001268 0.000000089 -0.000000922 -0.000000417 0.000001431 -0.000003599 -0.000002448 -0.000000800 -0.000001464 0.000000863 -0.000000403 0.000001947 0.000001666 0.000001121 -0.000000491 0.000001206 0.000000101 0.000000620 0.000001044 0.000000341 0.000000565 0.000002160 0.000000514 0.000000184 0.000002605 0.000000300 0.000001326 0.000002567 0.000000469 -0.000000009 0.000002251 0.000000109 0.000000189 0.000000717 0.000000139 0.000000566 0.000001168 0.000000305 -0.000000716 0.000000760 -0.000000110 0.000000372 -0.000000174 349.4678 AuxInfo=1/1/N:2,30,34,4,6,5,3,16,14,1,29;25,21,22;19;20;18/E:(2,3);;;;/CRV:1.3,4.3,7.3,8.3,9.3,10.3;2.2,3.1;;;/rA:37C3C3C3CCCHHHHHHHC3HC3HPdClClC2N2HHCHHHNCHHHCHHH/rB:;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s3;s2;s21;s25;s25;s25;s1;s29;s30;s30;s30;s29;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-4-05 SEFOFDAU Title Card Required ES64L-G16RevC.01 105 C1[X(C12H20Cl2N2Pd)] RMN15 def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15/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 0 0 349.4678 AuxInfo=1/1/N:2,30,34,4,6,5,3,16,14,1,29;25,21,22;19;20;18/E:(2,3);;;;/CRV:1.3,4.3,7.3,8.3,9.3,10.3;2.2,3.1;;;/rA:37C3C3C3CCCHHHHHHHC3HC3HPdClClC2N2HHCHHHNCHHHCHHH/rB:;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s3;s2;s21;s25;s25;s25;s1;s29;s30;s30;s30;s29;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 14 14 16 18 18 18 21 21 25 25 25 29 29 30 30 30 34 34 34 7 14 29 4 8 24 5 16 23 6 9 18 6 10 11 12 13 15 16 17 19 20 22 22 25 26 27 28 30 34 31 32 33 35 36 37 1.0921 1.404 1.3859 1.4253 1.0932 1.096 1.5158 1.3834 1.0932 1.5221 1.1166 2.129 1.5435 1.1034 1.099 1.1057 1.0954 1.0924 1.4081 1.0938 2.345 2.3301 2.0855 1.1532 1.4545 1.098 1.098 1.098 1.449 1.4431 1.0981 1.1032 1.1067 1.1009 1.108 1.1003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 14 4 4 8 5 5 16 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 5 5 12 1 1 15 3 3 14 4 4 19 20 21 21 21 26 26 27 1 1 30 29 29 29 31 31 32 29 29 29 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 16 16 16 18 18 18 18 25 25 25 25 25 25 29 29 29 30 30 30 30 30 30 34 34 34 34 34 34 14 29 29 8 24 24 16 23 23 6 9 18 9 18 18 6 10 11 10 11 11 5 12 13 12 13 13 15 16 16 14 17 17 19 20 22 22 26 27 28 27 28 28 30 34 34 31 32 33 32 33 33 35 36 37 36 37 37 118.4278 113.6822 121.3743 118.6784 115.4129 115.9989 128.3252 115.0561 115.5322 114.3624 111.3565 118.9506 117.7393 112.4648 77.0191 113.6057 108.697 107.5728 111.6505 109.0601 105.8924 110.0954 110.3755 109.3927 110.3332 108.6627 107.9299 116.8769 128.0499 114.6572 129.4247 115.3227 114.6522 91.2633 93.3265 87.5432 87.0153 109.8276 110.0227 109.8263 108.9553 109.1112 109.0745 117.968 118.6262 117.5223 109.4869 111.9852 111.3066 107.6931 108.7251 107.5184 110.7075 113.253 109.6895 107.7214 107.3764 107.8798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 A61 A62 A63 A64 A65 A66 4 19 22 18 4 19 22 18 18 18 21 22 18 18 21 22 22 20 25 21 22 20 25 21 20 22 17 17 20 22 17 17 -1 -1 -1 -1 -2 -2 -2 -2 180.3417 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.5585 180.3284 181.9508 169.9695 184.4347 179.921 179.9167 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 7 7 29 29 7 7 14 14 8 8 8 24 24 24 16 16 16 23 23 23 5 5 23 23 2 2 2 9 9 9 18 18 18 2 2 6 6 9 9 3 3 3 10 10 10 11 11 11 1 1 15 15 19 19 19 20 20 20 1 1 1 34 34 34 1 1 1 30 30 30 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 14 14 14 14 18 18 18 18 18 18 29 29 29 29 29 29 29 29 29 29 29 29 14 14 14 14 29 29 29 29 4 4 4 4 4 4 5 5 5 5 5 5 16 16 16 16 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 16 16 16 16 25 25 25 25 25 25 30 30 30 30 30 30 34 34 34 34 34 34 15 16 15 16 30 34 30 34 6 9 18 6 9 18 6 10 11 6 10 11 14 17 14 17 5 12 13 5 12 13 5 12 13 19 20 19 20 19 20 4 12 13 4 12 13 4 12 13 3 17 3 17 26 27 28 26 27 28 31 32 33 31 32 33 35 36 37 35 36 37 -159.4368 28.4166 -9.5487 178.3048 179.4681 -28.1718 28.2689 -179.371 -177.8044 -41.2786 45.3203 -33.4089 103.1169 -170.2842 87.104 -37.853 -152.0839 -105.4659 129.5771 15.3462 -16.0403 173.4225 176.5799 6.0427 -82.2246 39.8203 158.4335 144.16 -93.7951 24.8181 57.4381 179.4831 -61.9038 -16.9527 168.3595 -154.5875 30.7247 90.4792 -84.2086 -24.6285 -146.6984 95.1573 98.729 -23.341 -141.4853 -144.6011 93.329 -24.8153 7.4881 178.0773 -164.8048 5.7844 -44.5941 75.7141 -163.9207 131.0778 -108.6139 11.7512 159.575 -81.0495 39.3412 6.9086 126.2841 -113.3253 148.6734 -90.2211 30.3549 -58.844 62.2614 -177.1625 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.07379 0.00004 0.00092 0.00109 0.00281 0.00413 0.00771 0.00977 0.01264 0.01308 0.01548 0.01726 0.01826 0.02012 0.02348 0.02498 0.02542 0.02619 0.03061 0.03152 0.03338 0.03660 0.03922 0.04378 0.04599 0.04677 0.05482 0.05755 0.05866 0.05901 0.05942 0.05964 0.06119 0.06537 0.06994 0.07213 0.07521 0.08180 0.08616 0.08935 0.09503 0.09627 0.10306 0.10546 0.11221 0.11615 0.11940 0.12070 0.12290 0.12409 0.12685 0.12828 0.13017 0.13539 0.13660 0.14381 0.15223 0.15628 0.15839 0.16054 0.16529 0.16910 0.17576 0.20038 0.20105 0.21097 0.25352 0.26815 0.28249 0.30241 0.30667 0.32017 0.32594 0.33158 0.33257 0.33610 0.33822 0.34361 0.34504 0.34938 0.35012 0.35333 0.35516 0.35687 0.35699 0.35747 0.35849 0.36485 0.36806 0.36866 0.36920 0.37321 0.37519 0.39401 0.40151 0.40512 0.44377 0.44664 0.46290 0.51752 0.63878 0.79345 1.35615 1.46310 1.68392 D13 D12 D14 D2 D3 1 -0.40443 -0.31354 -0.22334 0.21599 -0.19539 D7 R4 D6 A5 D21 Angle between quadratic step and forces= 80.83 degrees. 1 2 0.00021313 0.00000004 0.00000003 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 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 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 2.06372 2.65324 2.61890 2.69336 2.06591 2.07106 2.86448 2.61419 2.06582 2.87643 2.11012 4.02323 2.91688 2.08513 2.07684 2.08955 2.07001 2.06440 2.66089 2.06695 4.43144 4.40322 3.94106 2.17923 2.74858 2.07498 2.07494 2.07494 2.73815 2.72708 2.07519 2.08478 2.09137 2.08046 2.09377 2.07932 2.06695 1.98413 2.11838 2.07133 2.01433 2.02456 2.23970 2.00811 2.01642 1.99600 1.94354 2.07608 2.05494 1.96288 1.34424 1.98279 1.89712 1.87750 1.94867 1.90346 1.84817 1.92153 1.92642 1.90926 1.92568 1.89652 1.88373 2.03989 2.23489 2.00114 2.25889 2.01276 2.00106 1.59284 1.62885 1.52792 1.51870 1.91685 1.92026 1.91683 1.90163 1.90435 1.90371 2.05893 2.07042 2.05115 1.91091 1.95451 1.94267 1.87960 1.89761 1.87655 1.93221 1.97664 1.91444 1.88009 1.87407 1.88286 3.14756 3.04662 3.14732 3.17564 2.96653 3.21899 3.14021 3.14014 -2.78270 0.49596 -0.16666 3.11201 3.13231 -0.49169 0.49339 -3.13061 -3.10327 -0.72045 0.79099 -0.58310 1.79973 -2.97202 1.52025 -0.66066 -2.65436 -1.84073 2.26155 0.26784 -0.27996 3.02679 3.08190 0.10546 -1.43509 0.69499 2.76519 2.51607 -1.63703 0.43316 1.00248 3.13257 -1.08042 -0.29588 2.93843 -2.69806 0.53625 1.57916 -1.46972 -0.42985 -2.56037 1.66081 1.72315 -0.40738 -2.46938 -2.52376 1.62890 -0.43311 0.13069 3.10804 -2.87639 0.10096 -0.77831 1.32146 -2.86096 2.28774 -1.89567 0.20510 2.78511 -1.41458 0.68663 0.12058 2.20407 -1.97790 2.59484 -1.57466 0.52979 -1.02702 1.08667 -3.09207 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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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-0.00002 -0.00001 -0.00001 -0.00001 2.06372 2.65323 2.61890 2.69335 2.06591 2.07106 2.86448 2.61420 2.06582 2.87643 2.11012 4.02323 2.91688 2.08513 2.07684 2.08955 2.07001 2.06440 2.66089 2.06695 4.43144 4.40322 3.94108 2.17923 2.74858 2.07498 2.07494 2.07494 2.73815 2.72708 2.07519 2.08478 2.09137 2.08046 2.09377 2.07932 2.06696 1.98413 2.11838 2.07134 2.01434 2.02457 2.23970 2.00810 2.01641 1.99600 1.94355 2.07608 2.05495 1.96288 1.34422 1.98281 1.89711 1.87749 1.94867 1.90345 1.84818 1.92154 1.92640 1.90927 1.92568 1.89652 1.88373 2.03989 2.23488 2.00115 2.25889 2.01276 2.00106 1.59285 1.62884 1.52793 1.51870 1.91688 1.92026 1.91680 1.90165 1.90435 1.90369 2.05893 2.07042 2.05115 1.91091 1.95451 1.94267 1.87960 1.89761 1.87655 1.93221 1.97664 1.91444 1.88009 1.87407 1.88286 3.14754 3.04663 3.14735 3.17568 2.96651 3.21900 3.14016 3.14003 -2.78273 0.49592 -0.16667 3.11198 3.13233 -0.49167 0.49338 -3.13061 -3.10332 -0.72047 0.79095 -0.58311 1.79973 -2.97203 1.52017 -0.66075 -2.65446 -1.84086 2.26140 0.26770 -0.27997 3.02677 3.08194 0.10550 -1.43520 0.69488 2.76507 2.51593 -1.63717 0.43301 1.00237 3.13245 -1.08055 -0.29586 2.93846 -2.69803 0.53628 1.57919 -1.46968 -0.42970 -2.56022 1.66097 1.72330 -0.40722 -2.46922 -2.52361 1.62906 -0.43294 0.13068 3.10804 -2.87641 0.10094 -0.77882 1.32104 -2.86145 2.28723 -1.89610 0.20460 2.78512 -1.41457 0.68665 0.12058 2.20408 -1.97789 2.59483 -1.57467 0.52978 -1.02703 1.08666 -3.09208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.001052 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.754386e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 14 14 16 18 18 18 21 21 25 25 25 29 29 30 30 30 34 34 34 7 14 29 4 8 24 5 16 23 6 9 18 6 10 11 12 13 15 16 17 19 20 22 22 25 26 27 28 30 34 31 32 33 35 36 37 1.0921 1.404 1.3859 1.4253 1.0932 1.096 1.5158 1.3834 1.0932 1.5221 1.1166 2.129 1.5435 1.1034 1.099 1.1057 1.0954 1.0924 1.4081 1.0938 2.345 2.3301 2.0855 1.1532 1.4545 1.098 1.098 1.098 1.449 1.4431 1.0981 1.1032 1.1067 1.1009 1.108 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 14 4 4 8 5 5 16 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 5 5 12 1 1 15 3 3 14 4 4 19 20 21 21 21 26 26 27 1 1 30 29 29 29 31 31 32 29 29 29 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 16 16 16 18 18 18 18 25 25 25 25 25 25 29 29 29 30 30 30 30 30 30 34 34 34 34 34 34 14 29 29 8 24 24 16 23 23 6 9 18 9 18 18 6 10 11 10 11 11 5 12 13 12 13 13 15 16 16 14 17 17 19 20 22 22 26 27 28 27 28 28 30 34 34 31 32 33 32 33 33 35 36 37 36 37 37 118.4278 113.6822 121.3743 118.6784 115.4129 115.9989 128.3252 115.0561 115.5322 114.3624 111.3565 118.9506 117.7393 112.4648 77.0191 113.6057 108.697 107.5728 111.6505 109.0601 105.8924 110.0954 110.3755 109.3927 110.3332 108.6627 107.9299 116.8769 128.0499 114.6572 129.4247 115.3227 114.6522 91.2633 93.3265 87.5432 87.0153 109.8276 110.0227 109.8263 108.9553 109.1112 109.0745 117.968 118.6262 117.5223 109.4869 111.9852 111.3066 107.6931 108.7251 107.5184 110.7075 113.253 109.6895 107.7214 107.3764 107.8798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 A60 A61 A62 A63 A64 A65 4 19 22 18 4 19 22 18 18 21 22 18 18 21 22 20 25 21 22 20 25 20 22 17 17 20 22 17 -1 -1 -1 -1 -2 -2 -2 180.3417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.5585 180.3284 181.9508 169.9695 184.4347 179.921 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 7 7 29 29 7 7 14 14 8 8 8 24 24 24 16 16 16 23 23 23 5 5 23 23 2 2 2 9 9 9 18 18 18 2 2 6 6 9 9 3 3 3 10 10 10 11 11 11 1 1 15 15 19 19 19 20 20 20 1 1 1 34 34 34 1 1 1 30 30 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 14 14 14 14 18 18 18 18 18 18 29 29 29 29 29 29 29 29 29 29 29 14 14 14 14 29 29 29 29 4 4 4 4 4 4 5 5 5 5 5 5 16 16 16 16 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 16 16 16 16 25 25 25 25 25 25 30 30 30 30 30 30 34 34 34 34 34 15 16 15 16 30 34 30 34 6 9 18 6 9 18 6 10 11 6 10 11 14 17 14 17 5 12 13 5 12 13 5 12 13 19 20 19 20 19 20 4 12 13 4 12 13 4 12 13 3 17 3 17 26 27 28 26 27 28 31 32 33 31 32 33 35 36 37 35 36 -159.4368 28.4166 -9.5487 178.3048 179.4681 -28.1718 28.2689 -179.371 -177.8044 -41.2786 45.3203 -33.4089 103.1169 -170.2842 87.104 -37.853 -152.0839 -105.4659 129.5771 15.3462 -16.0403 173.4225 176.5799 6.0427 -82.2246 39.8203 158.4335 144.16 -93.7951 24.8181 57.4381 179.4831 -61.9038 -16.9527 168.3595 -154.5875 30.7247 90.4792 -84.2086 -24.6285 -146.6984 95.1573 98.729 -23.341 -141.4853 -144.6011 93.329 -24.8153 7.4881 178.0773 -164.8048 5.7844 -44.5941 75.7141 -163.9207 131.0778 -108.6139 11.7512 159.575 -81.0495 39.3412 6.9086 126.2841 -113.3253 148.6734 -90.2211 30.3549 -58.844 62.2614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 384 A 363 A 363 629 384 79 79 1765.7215982076 37 37 37 1.00e+00 60 F 0.000000 2.082201 0.000000 3.155397 3.381373 0.000000 3.006359 1.425264 2.740548 0.000000 3.205821 3.201482 1.515816 2.512754 0.000000 3.430737 2.477520 2.560093 1.522139 1.543546 0.000000 1.092074 2.366027 3.031358 3.016813 2.612466 2.936620 0.000000 2.535738 1.093234 4.085538 2.173021 4.181580 3.485034 3.156904 0.000000 3.988404 2.106507 3.624430 1.116626 3.466552 2.268474 4.084062 2.460796 0.000000 2.789274 3.347727 2.141848 3.107882 1.103401 2.203806 1.949317 4.348257 4.166459 0.000000 4.268002 4.239503 2.124021 3.380219 1.099017 2.167559 3.594106 5.226630 4.178658 1.757685 0.000000 3.519043 2.630237 3.440441 2.170616 2.188909 1.105740 2.832513 3.685667 2.841907 2.371865 2.740069 0.000000 4.502101 3.371673 3.085575 2.150366 2.159756 1.095404 4.021084 4.277714 2.444895 3.014918 2.296723 1.779981 0.000000 1.404032 2.705677 2.523984 3.213117 3.234791 3.775629 2.150301 2.961743 4.142995 3.088557 4.227801 4.231435 4.716489 0.000000 2.133425 3.350997 3.419915 3.996053 4.299048 4.772595 3.077320 3.258362 4.780964 4.172303 5.271383 5.236930 5.682501 1.092431 0.000000 2.528050 3.266343 1.383371 3.137811 2.610006 3.460331 2.841252 3.693378 4.032801 2.813820 3.406565 4.200980 4.187785 1.408083 2.111769 0.000000 3.443660 4.143120 2.098675 3.958276 3.538122 4.398382 3.886437 4.378413 4.699213 3.824699 4.177968 5.225027 4.997172 2.112787 2.322224 1.093783 0.000000 4.102060 3.082475 2.584046 2.129002 3.334090 3.053875 4.401891 3.280376 2.170598 4.194266 3.953397 4.052872 3.210971 3.503627 3.981186 2.840481 3.076615 0.000000 3.858248 3.114249 3.983376 3.201858 4.866135 4.589435 4.660629 2.543110 3.232256 5.347791 5.762559 5.299746 5.104907 3.201178 3.036933 3.334591 3.354718 2.345019 0.000000 5.631644 4.623423 3.127071 3.246173 3.356252 3.140527 5.507672 5.173381 3.184000 4.457859 3.294647 4.176685 2.551204 5.183591 5.904316 4.162427 4.436771 2.330085 4.666337 0.000000 6.956804 6.182807 5.053284 5.345069 6.177593 6.158780 7.416489 6.060778 5.084827 7.082896 6.491151 7.214421 6.026701 5.956721 6.000229 5.084093 4.569954 3.238287 3.922793 3.881161 0.000000 5.885624 5.058275 4.040621 4.198420 5.106125 5.035498 6.309669 5.007567 3.999037 6.006209 5.499328 6.081486 4.970780 4.967627 5.124504 4.121018 3.776243 2.085521 3.070706 3.045100 1.153197 0.000000 4.226608 4.341205 1.093183 3.490705 2.212758 3.236050 4.109081 4.983719 4.182701 2.971954 2.327260 4.209709 3.438706 3.442948 4.196882 2.100572 2.324714 2.768988 4.459566 2.734611 4.600633 3.723487 0.000000 2.212658 1.095959 3.985078 2.138493 3.429512 2.641759 2.155498 1.856530 2.798017 3.315358 4.416480 2.319517 3.587055 3.279878 3.986082 3.969842 4.948664 4.080224 4.178258 5.327419 7.241445 6.106264 5.000559 0.000000 8.341319 7.613602 6.400724 6.793868 7.564207 7.587730 8.831241 7.431911 6.485724 8.471085 7.806174 8.650260 7.398453 7.276634 7.220727 6.392459 5.751727 4.692389 5.168348 5.112735 1.454487 2.607673 5.847438 8.680068 0.000000 8.755462 7.908143 7.119698 7.187292 8.252565 8.133313 9.325629 7.588728 6.766153 9.142884 8.583043 9.153536 7.971205 7.742847 7.595336 7.012500 6.400316 5.161220 5.273641 5.815935 2.098723 3.153292 6.681435 8.985736 1.098033 0.000000 8.525153 8.054041 6.566724 7.316065 7.856159 8.072882 9.047893 7.875614 7.148908 8.694180 8.091543 9.148327 7.968363 7.343913 7.200132 6.431952 5.642912 5.190022 5.511541 5.698116 2.101141 3.159099 5.964907 9.126202 1.098011 1.787337 0.000000 8.998170 8.182267 6.800277 7.217036 7.859098 7.860329 9.386427 8.098316 6.858490 8.831248 7.963215 8.933291 7.524419 7.979619 8.035546 6.990719 6.410540 5.158906 5.992933 5.090469 2.098689 3.152619 6.136057 9.213779 1.098011 1.789070 1.788644 0.000000 1.385864 2.771209 4.532846 4.029713 4.532972 4.583105 2.080637 2.846454 4.861224 4.007033 5.583836 4.459252 5.661572 2.432691 2.633790 3.770004 4.540828 5.214172 4.454545 6.907750 7.963627 6.927461 5.593488 2.620557 9.312172 9.615243 9.485198 10.046239 0.000000 2.429732 3.426683 5.270117 4.708764 5.585464 5.586589 3.386418 3.019836 5.359718 5.215059 6.664641 5.612614 6.611374 2.862199 2.484206 4.249408 4.746745 5.495340 4.111513 7.499859 7.850779 6.920956 6.246883 3.570701 9.099546 9.274315 9.222470 9.944509 1.448965 0.000000 3.319981 4.066119 6.287230 5.441016 6.475581 6.331549 4.151235 3.563741 5.993952 6.061457 7.557760 6.220779 7.350819 3.937314 3.573352 5.324936 5.839603 6.382948 4.890041 8.392550 8.740989 7.821343 7.287083 4.025569 9.972858 10.068978 10.132382 10.831878 2.089744 1.098146 0.000000 2.909430 4.265502 5.481562 5.421314 5.987242 6.234429 3.864678 3.911210 6.134960 5.571738 7.023639 6.350204 7.261326 2.959012 2.302042 4.294302 4.605172 5.928446 4.486600 7.942644 8.013669 7.160493 6.382783 4.491813 9.187414 9.395025 9.178785 10.075388 2.124488 1.103216 1.777470 0.000000 2.620000 3.033492 5.011293 4.216890 5.472132 5.331111 3.666977 2.361109 4.710817 5.321492 6.562183 5.509185 6.270286 2.757109 2.291441 3.997039 4.397125 4.757947 3.117993 6.905514 6.955314 6.058343 5.919639 3.468509 8.181183 8.289381 8.357008 9.043364 2.118879 1.106706 1.791935 1.782391 0.000000 2.433006 3.252127 5.469267 4.551159 5.093334 4.905804 2.588620 3.434311 5.304371 4.459035 6.079824 4.453569 5.959678 3.736896 4.067472 4.960546 5.840825 6.136615 5.543785 7.626495 9.082359 8.001613 6.561210 2.606522 10.469162 10.748337 10.726811 11.151563 1.443111 2.472764 2.498023 3.260200 3.175844 0.000000 3.303375 4.322996 6.395593 5.640163 6.066417 5.977656 3.488516 4.397677 6.386391 5.341948 7.026482 5.496991 7.037170 4.489253 4.654913 5.780443 6.590643 7.150565 6.382228 8.690455 10.005691 8.952009 7.479174 3.700890 11.364287 11.622275 11.568336 12.089446 2.101950 2.757214 2.465412 3.337294 3.672872 1.100934 0.000000 3.000007 3.080187 5.874850 4.421298 5.443321 4.936642 3.202494 3.102323 4.974850 4.973051 6.441376 4.429601 5.912863 4.277741 4.586540 5.452776 6.334017 6.117608 5.452841 7.635955 9.074733 7.994017 6.955714 2.360621 10.460770 10.654560 10.816014 11.130291 2.138381 2.823607 2.629747 3.811525 3.249338 1.107978 1.783890 0.000000 2.552953 3.383515 5.234343 4.469911 4.599137 4.475193 2.223293 3.878777 5.308954 3.844808 5.482817 3.872534 5.509309 3.932941 4.503652 4.962201 5.942941 6.214998 6.031058 7.401582 9.297396 8.180491 6.314992 2.551955 10.718486 11.084997 10.991539 11.319578 2.088848 3.398667 3.573312 4.086480 4.046393 1.100327 1.773790 1.785199 0.000000 C12H20Cl2N2Pd 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 0 349.4678 AuxInfo=1/1/N:2,30,34,4,6,5,3,16,14,1,29;25,21,22;19;20;18/E:(2,3);;;;/CRV:1.3,4.3,7.3,8.3,9.3,10.3;2.2,3.1;;;/rA:37C3C3C3CCCHHHHHHHC3HC3HPdClClC2N2HHCHHHNCHHHCHHH/rB:;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s3;s2;s21;s25;s25;s25;s1;s29;s30;s30;s30;s29;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5471578 0.2172734 0.1791070 1 -1625.03998622 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 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 46. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 2.89D+02 7.98D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 7.61D+01 1.90D+00. 111 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 4.14D+00 2.46D-01. 111 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 5.83D-02 2.45D-02. 111 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 2.89D-04 1.69D-03. 111 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 1.19D-06 1.26D-04. 75 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 3.96D-09 5.75D-06. 8 vectors produced by pass 7 Test12= 2.24D-14 1.00D-09 XBig12= 1.02D-11 2.21D-07. 3 vectors produced by pass 8 Test12= 2.24D-14 1.00D-09 XBig12= 2.49D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 752 with 114 vectors. Isotropic polarizability for W= 0.000000 219.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT12694.500S 2022-11-16T11:19:23.000 -100.23538 -100.23473 -14.14449 -14.12303 -10.12782 -10.11741 -10.11353 -10.09635 -10.08530 -10.08211 -10.07741 -10.07042 -10.05773 -10.05690 -10.05434 -10.04264 -9.07962 -9.07857 -7.10451 -7.10311 -7.09521 -7.09506 -7.09438 -7.09421 -3.40331 -2.13673 -2.13354 -2.10239 -0.99212 -0.97174 -0.86913 -0.82744 -0.82262 -0.80006 -0.76648 -0.75170 -0.74420 -0.73358 -0.70431 -0.66911 -0.61272 -0.60644 -0.57594 -0.57159 -0.55590 -0.52177 -0.52062 -0.51934 -0.51896 -0.51175 -0.50724 -0.49534 -0.47703 -0.47310 -0.44840 -0.44552 -0.43887 -0.43676 -0.42469 -0.41506 -0.41244 -0.40121 -0.39761 -0.39220 -0.37741 -0.37316 -0.35513 -0.34333 -0.33802 -0.33406 -0.30880 -0.29605 -0.29334 -0.28327 -0.27169 -0.25293 -0.24684 -0.24235 -0.22617 -0.07116 -0.01411 0.03380 0.03945 0.04393 0.07184 0.07379 0.09128 0.09895 0.10578 0.12234 0.13013 0.14127 0.14470 0.15174 0.15298 0.15751 0.16092 0.16343 0.16634 0.16803 0.18106 0.18752 0.19230 0.19937 0.20747 0.21069 0.22142 0.22838 0.23281 0.24771 0.25148 0.26294 0.27688 0.28482 0.29339 0.30817 0.32582 0.33118 0.33692 0.34253 0.36674 0.38435 0.39616 0.42313 0.42591 0.44043 0.45058 0.46231 0.46889 0.47377 0.48130 0.48806 0.49212 0.50532 0.51063 0.51630 0.52090 0.53079 0.53239 0.55581 0.57082 0.57407 0.59007 0.59588 0.60136 0.60956 0.61743 0.62447 0.62911 0.63743 0.63913 0.65569 0.65847 0.65966 0.66210 0.66245 0.67001 0.67369 0.67975 0.68367 0.68900 0.69494 0.70294 0.70755 0.70882 0.71350 0.71550 0.72259 0.72609 0.73201 0.73373 0.74134 0.74309 0.75408 0.76194 0.77444 0.77905 0.78528 0.79995 0.80425 0.80961 0.83137 0.84410 0.84620 0.85767 0.86671 0.88055 0.88439 0.89500 0.90010 0.90185 0.91329 0.92215 0.92719 0.94336 0.95458 0.96293 0.96642 0.97577 1.00538 1.00642 1.02194 1.03414 1.04820 1.05316 1.06309 1.09011 1.10254 1.10949 1.12118 1.12893 1.14280 1.16144 1.17711 1.19403 1.19917 1.20727 1.23001 1.24705 1.25643 1.26659 1.28097 1.30702 1.31097 1.32306 1.34441 1.36070 1.36848 1.39362 1.42366 1.46626 1.48215 1.49271 1.49790 1.50418 1.53329 1.53589 1.54122 1.54645 1.55125 1.56244 1.56793 1.58763 1.59980 1.60532 1.61456 1.62822 1.64761 1.65758 1.69057 1.70298 1.71168 1.73150 1.73364 1.75458 1.75509 1.75613 1.76008 1.76875 1.77931 1.79191 1.79931 1.80040 1.81401 1.81959 1.82653 1.83175 1.84229 1.85898 1.86388 1.86740 1.87669 1.89138 1.91026 1.92477 1.93342 1.94275 1.96784 1.97979 1.98888 1.99566 2.00237 2.00455 2.01803 2.02007 2.02650 2.04472 2.04690 2.07458 2.09509 2.10331 2.12524 2.13044 2.13320 2.14915 2.16145 2.17258 2.20128 2.21993 2.22207 2.22326 2.23376 2.26013 2.27403 2.28303 2.28911 2.31327 2.32867 2.34524 2.34952 2.35613 2.36111 2.37032 2.37528 2.38556 2.39280 2.39540 2.40246 2.41288 2.41941 2.43842 2.45384 2.46659 2.48979 2.51422 2.53419 2.57296 2.58024 2.59579 2.62362 2.62528 2.63768 2.67058 2.67272 2.70369 2.71815 2.75204 2.75315 2.75544 2.75809 2.79132 2.81009 2.84992 2.85384 2.86468 2.86798 2.88344 2.90270 2.91032 2.91324 2.93996 2.94508 2.96146 2.96914 2.98299 2.99113 2.99879 3.07201 3.13554 3.21714 3.32076 3.40315 51.39093 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 C C C C C C H H H H H H H C H C H Pd Cl Cl C N H H C H H H N C H H H C H H H 0.005568 0.103969 -0.086524 -0.171989 0.102480 0.102252 0.007915 0.044728 0.079546 0.010999 0.015060 -0.015390 0.034778 0.058766 0.002082 0.030495 0.021878 -0.118012 -0.317589 -0.301180 -0.277466 0.201120 0.047214 0.004212 0.086184 0.081617 0.077696 0.082977 -0.295531 0.110536 0.021700 0.030885 0.028477 0.101681 0.033203 0.028287 0.027378 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 16 18 19 20 21 22 25 29 30 34 C C C C C C C C Pd Cl Cl C N C N C C 0.013483 0.152909 -0.039309 -0.092443 0.128539 0.121640 0.060848 0.052373 -0.118012 -0.317589 -0.301180 -0.277466 0.201120 0.328473 -0.295531 0.191599 0.190548 -0.00000 297.246 -7.919 201.096 -9.218 -2.853 158.810 373.790 -28.559 284.319 -13.953 -8.452 254.314 -526.7605 -6.9895 -2.8997 -0.0014 -0.0006 -0.0002 5.3703 23.3459 27.2246 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -526.7603 23.3092 27.1883 29.4548 42.0779 69.3420 76.3748 84.0050 109.9945 119.3227 143.2359 157.9951 161.6243 166.5178 175.9537 206.8917 215.2801 220.1075 228.0267 246.9828 248.6374 268.4700 297.9082 321.8985 328.3655 346.2882 369.6697 405.9446 420.7287 430.8097 443.3167 475.3435 516.6414 537.4314 599.5114 670.3813 744.5932 765.3893 805.3048 833.2375 862.0969 871.8345 910.6619 932.2612 964.6778 978.6429 980.3744 992.9839 1024.6706 1025.4191 1039.0079 1052.2432 1069.1294 1082.8824 1095.8787 1105.5259 1130.9284 1138.3452 1146.2032 1196.3303 1229.5885 1237.7228 1264.3195 1286.1575 1310.9058 1331.3209 1354.1243 1370.4835 1372.3083 1392.3987 1413.6856 1419.3621 1420.0853 1421.4043 1430.5284 1434.8968 1442.3807 1449.4624 1453.5778 1457.2528 1477.5517 1494.3098 1609.7515 1627.2373 2464.7294 2951.6059 3018.0274 3034.6786 3048.2413 3074.9826 3100.1127 3111.6994 3118.7480 3140.5091 3146.6420 3167.2663 3181.7780 3194.1169 3209.3146 3210.5450 3211.2911 3227.5676 3233.7567 3243.0567 3269.5643 4.4737 1.0458 3.5580 4.5210 4.8339 3.0023 7.0204 5.4907 6.8629 6.5837 4.2919 2.8956 4.2430 10.3391 1.5976 1.5122 3.1283 3.5228 3.8023 2.7024 3.5232 3.4825 8.7061 3.2442 5.6567 3.6712 7.8521 2.7009 3.5318 2.9609 4.5266 2.4889 3.1882 3.1852 2.0579 2.6831 1.3476 1.5120 1.2637 1.8894 2.3760 1.4201 2.5529 2.1702 1.3439 2.1318 1.6578 1.2954 1.4759 1.4770 1.6849 1.4743 1.3511 1.3839 1.5357 1.2540 1.4479 1.3794 1.5225 1.3071 1.2102 1.2052 1.6656 1.2124 1.6863 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