Gaussian 16 GINC-EXP-5-01 SEFOFDAU Title Card Required ES64L-G16RevC.01 19-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:2,1,29,33,4,14,6,5,3,16,28;24,20,21;18;19;17/E:(3,4);;;;/CRV:1.3,2.3,5.3,6.3,9.3,10.3;2.2,3.1;;;/rA:37C3C3C3CCCHHHHHHHCHC3PdClClC2N2HHCHHHNCHHHCHHHH/rB:;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s4s14;s17;s17;;s17s20;s3;s2;s20;s24;s24;s24;s16;s28;s29;s29;s29;s28;s33;s33;s33;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=C3_TS1_guess_superconstrained_release_B_irc_rmin_scanforts2_TS.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 R37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 14 14 14 16 17 17 17 20 20 24 24 24 28 28 29 29 29 33 33 33 7 14 37 4 8 23 5 16 22 6 9 17 6 10 11 12 13 15 16 17 28 18 19 21 21 24 25 26 27 29 33 30 31 32 34 35 36 1.0953 1.5042 1.0923 1.4724 1.0921 1.0981 1.5028 1.366 1.09 1.5026 1.1008 2.1437 1.5413 1.1018 1.0998 1.1102 1.0976 1.0964 1.4886 2.0523 1.3903 2.3408 2.3303 2.2371 1.1542 1.4545 1.098 1.098 1.0979 1.4472 1.4436 1.1082 1.1023 1.0971 1.097 1.1032 1.1069 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 1 15 15 16 3 3 14 4 4 4 4 14 14 18 18 19 20 20 20 25 25 26 16 16 29 28 28 28 30 30 31 28 28 28 34 34 35 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 14 14 14 16 16 16 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 28 28 28 29 29 29 29 29 29 33 33 33 33 33 33 14 37 37 8 23 23 16 22 22 6 9 17 9 17 17 6 10 11 10 11 11 5 12 13 12 13 13 15 16 17 16 17 17 14 28 28 14 18 19 21 18 19 19 21 21 25 26 27 26 27 27 29 33 33 30 31 32 31 32 32 34 35 36 35 36 36 116.308 115.2488 113.3656 116.7726 114.7925 115.9856 126.6986 114.8309 117.7746 115.0264 116.895 104.3469 113.0913 115.8366 88.5415 114.3496 113.7784 107.5151 109.011 106.6546 104.8368 117.7079 102.455 110.6522 107.2516 110.6846 107.2283 108.0193 118.1769 107.9606 111.5044 99.0 110.418 122.0149 121.8513 116.0558 85.1381 102.8137 94.951 96.3221 88.4233 97.1077 161.7955 88.208 85.8916 109.7332 109.8018 110.0151 109.1919 109.0104 109.0672 120.4774 117.1794 117.7259 112.3534 112.7684 108.679 108.396 107.4369 106.9344 109.5591 111.5217 111.1325 107.5144 108.9088 108.0979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 A69 A70 A71 A72 14 21 17 14 21 17 17 20 21 17 20 21 21 24 20 21 24 20 4 32 9 4 32 9 -1 -1 -1 -2 -2 -2 181.4602 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.4576 188.1451 176.8629 180.4152 179.7682 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 7 7 7 37 37 37 8 8 8 23 23 23 16 16 16 22 22 22 5 5 22 22 2 2 2 9 9 9 17 17 17 2 2 2 2 6 6 6 6 9 9 9 9 3 3 3 10 10 10 11 11 11 1 1 15 15 17 17 1 1 1 15 15 15 16 16 16 3 3 14 14 4 4 4 18 18 18 19 19 19 16 16 16 33 33 33 16 16 16 29 29 29 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 28 28 28 14 14 14 14 14 14 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 17 17 17 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 33 33 33 33 33 33 15 16 17 15 16 17 6 9 17 6 9 17 6 10 11 6 10 11 14 28 14 28 5 12 13 5 12 13 5 12 13 14 18 19 21 14 18 19 21 14 18 19 21 4 12 13 4 12 13 4 12 13 3 28 3 28 3 28 4 18 19 4 18 19 4 18 19 29 33 29 33 25 26 27 25 26 27 25 26 27 30 31 32 30 31 32 34 35 36 34 35 36 -111.4461 16.2559 142.3906 25.6031 153.305 -80.5603 -169.4828 -33.2517 62.5031 -28.8024 107.4287 -156.8165 58.691 -67.4746 176.9008 -111.466 122.3683 6.7438 8.9787 -167.6829 178.8798 2.2183 -44.4985 72.8275 -173.131 177.6197 -65.0543 48.9872 77.5001 -165.1739 -51.1324 58.944 -28.3238 155.6791 -117.9189 -68.5727 -155.8406 28.1623 114.5644 176.3672 89.0993 -86.8978 -0.4958 -79.1242 166.1564 49.4931 49.4866 -65.2328 178.1038 162.178 47.4586 -69.2048 40.0266 -143.1298 166.0585 -17.0979 -84.9106 91.933 -45.5565 57.4469 -139.9542 -157.926 -54.9227 107.6762 85.0102 -171.9865 -9.3876 166.0127 10.6418 -10.8366 -166.2075 128.6226 -113.773 7.8514 26.1173 143.7217 -94.6539 -137.1688 -19.5644 102.0599 -52.2688 70.5958 -171.0221 102.9716 -134.1639 -15.7818 174.6953 -66.3962 54.2958 18.6332 137.5418 -101.7663 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1819.4049293386 37 1.00e+00 60 F Berny optimization. saddle point Step number 144 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.07876 0.00007 0.00209 0.00233 0.00264 0.00359 0.00722 0.00923 0.01001 0.01117 0.01247 0.01511 0.01656 0.01875 0.02454 0.02620 0.02696 0.02918 0.03142 0.03200 0.03325 0.03548 0.03841 0.04049 0.04136 0.04527 0.04640 0.04765 0.05030 0.05147 0.05331 0.05644 0.05910 0.05933 0.05950 0.06023 0.06170 0.06604 0.06874 0.07270 0.07740 0.08283 0.08702 0.09248 0.09346 0.10088 0.10425 0.10626 0.11171 0.11712 0.12055 0.12098 0.12243 0.12502 0.12890 0.13624 0.14478 0.14952 0.15154 0.15206 0.15995 0.16268 0.16485 0.16684 0.17294 0.17484 0.18208 0.20650 0.22152 0.24559 0.26598 0.27473 0.28231 0.31094 0.32350 0.32632 0.32822 0.33180 0.33663 0.33845 0.34515 0.34633 0.34925 0.35131 0.35347 0.35488 0.35602 0.35791 0.35814 0.35828 0.35976 0.36223 0.36766 0.37059 0.37237 0.37423 0.37727 0.39073 0.42006 0.45546 0.46384 0.53642 0.56359 0.60280 1.34961 5.232055761e-11 -7.62398440e-08 Linear search 1 2 0.00030530 0.00000008 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.06874 2.74104 2.06278 2.57270 2.06406 2.06534 2.85674 2.57836 2.06090 2.81881 2.07308 5.95393 2.90054 2.09732 2.07854 2.08991 2.08479 2.09333 2.82754 3.95033 2.62180 4.43314 4.38377 3.88384 2.17898 2.74813 2.07501 2.07484 2.07501 2.73384 2.72885 2.09084 2.08360 2.07410 2.07372 2.08715 2.08927 2.03530 2.06811 2.01030 2.08487 2.13272 2.05980 2.23135 1.99510 2.05114 2.21407 2.02139 2.20645 2.04741 1.57020 0.87428 1.99826 1.97956 1.86490 1.91970 1.87713 1.81064 2.02424 1.84033 1.89698 1.93385 1.90217 1.85873 1.78742 2.00855 2.03362 1.99494 1.49870 2.05413 2.13261 2.12098 2.02960 1.05300 1.33870 1.77829 2.11788 1.56056 1.61334 3.08442 1.56860 1.54228 1.91813 1.91886 1.91601 1.90408 1.90142 1.90513 2.12060 2.04703 2.05688 1.96531 1.95887 1.89662 1.89485 1.88579 1.85801 1.91203 1.96184 1.92547 1.87686 1.89686 1.88910 3.17088 3.13767 3.16052 3.11730 3.13985 3.15798 -1.91368 0.26150 2.77133 0.62774 2.80293 -0.97043 -3.05487 0.05886 1.07256 -0.03106 3.08267 -2.18682 0.62771 -1.59502 2.70400 -2.39652 1.66393 -0.32023 0.19381 -2.94392 -3.06840 0.07705 -0.60854 1.53802 -2.75799 2.56127 -1.57535 0.41182 1.79764 -2.33899 -0.35181 0.99951 -0.69412 2.50036 -2.11778 -1.41177 -3.10540 0.08907 1.75412 2.65890 0.96526 -2.12344 -0.45840 -1.57456 2.61192 0.57217 0.67844 -1.41827 2.82517 2.63924 0.54253 -1.49722 0.72257 -2.42269 2.78461 -0.36066 -1.77951 1.35841 -0.69586 0.61306 -2.48135 -2.47290 -1.16399 2.02480 1.79712 3.10603 0.01163 3.11267 0.34020 -0.02528 -2.79775 -0.49377 1.61019 -2.58022 -1.79566 0.30829 2.40107 1.29743 -2.88180 -0.78902 -1.08001 1.06457 3.11466 1.69047 -2.44814 -0.39805 2.91935 -1.27835 0.83188 0.13311 2.21859 -1.95436 0.00000 -0.00003 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 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0.00073 0.00078 0.00094 0.00025 0.00026 0.00027 0.00025 0.00027 0.00027 0.00035 0.00032 0.00032 0.00035 0.00032 0.00032 0.00000 -0.00007 -0.00000 -0.00005 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00022 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00005 -0.00001 0.00008 0.00001 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00004 0.00001 0.00004 0.00005 -0.00003 -0.00003 -0.00004 0.00001 0.00003 -0.00008 -0.00004 0.00026 0.00013 -0.00028 0.00009 -0.00004 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00005 -0.00000 0.00006 0.00002 0.00002 -0.00005 0.00011 -0.00002 0.00007 -0.00003 -0.00006 -0.00005 -0.00002 0.00000 0.00002 0.00002 -0.00024 0.00024 -0.00005 -0.00006 0.00003 0.00003 -0.00002 0.00005 -0.00004 0.00004 -0.00000 0.00000 -0.00016 0.00016 -0.00003 -0.00002 0.00005 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00000 0.00023 -0.00010 -0.00012 -0.00025 -0.00017 -0.00013 -0.00016 -0.00015 -0.00012 -0.00015 -0.00002 0.00014 0.00025 -0.00019 -0.00003 0.00008 -0.00014 -0.00015 -0.00014 -0.00017 -0.00019 -0.00018 0.00006 -0.00003 0.00010 0.00001 0.00030 0.00029 0.00026 0.00014 0.00013 0.00010 0.00030 0.00030 0.00027 -0.00035 -0.00042 -0.00045 -0.00025 -0.00013 -0.00020 -0.00023 -0.00003 -0.00055 -0.00062 -0.00065 -0.00045 -0.00018 -0.00016 -0.00013 -0.00017 -0.00015 -0.00012 -0.00016 -0.00014 -0.00011 0.00015 0.00023 0.00026 0.00034 0.00013 0.00022 0.00004 -0.00020 -0.00022 -0.00005 -0.00029 -0.00031 0.00003 -0.00021 -0.00024 0.00002 0.00000 -0.00006 -0.00008 0.00039 0.00044 0.00060 0.00071 0.00076 0.00092 0.00073 0.00078 0.00094 0.00025 0.00026 0.00027 0.00025 0.00027 0.00027 0.00035 0.00032 0.00032 0.00035 0.00032 0.00032 2.06874 2.74098 2.06278 2.57264 2.06405 2.06534 2.85673 2.57836 2.06090 2.81880 2.07308 5.95371 2.90050 2.09731 2.07855 2.08992 2.08480 2.09331 2.82754 3.95037 2.62179 4.43321 4.38379 3.88376 2.17898 2.74813 2.07501 2.07484 2.07500 2.73384 2.72885 2.09084 2.08360 2.07409 2.07372 2.08715 2.08928 2.03526 2.06812 2.01035 2.08492 2.13269 2.05976 2.23132 1.99510 2.05118 2.21398 2.02135 2.20671 2.04754 1.56993 0.87436 1.99822 1.97958 1.86489 1.91972 1.87715 1.81063 2.02419 1.84033 1.89703 1.93388 1.90219 1.85868 1.78753 2.00852 2.03369 1.99491 1.49863 2.05408 2.13258 2.12098 2.02962 1.05302 1.33846 1.77853 2.11783 1.56050 1.61337 3.08445 1.56858 1.54233 1.91809 1.91891 1.91601 1.90408 1.90126 1.90529 2.12057 2.04701 2.05694 1.96530 1.95887 1.89661 1.89487 1.88578 1.85801 1.91203 1.96182 1.92548 1.87685 1.89688 1.88910 3.17085 3.13767 3.16075 3.11720 3.13973 3.15773 -1.91385 0.26137 2.77116 0.62759 2.80281 -0.97059 -3.05489 0.05900 1.07281 -0.03125 3.08264 -2.18674 0.62757 -1.59517 2.70385 -2.39669 1.66375 -0.32042 0.19387 -2.94395 -3.06830 0.07706 -0.60825 1.53831 -2.75773 2.56141 -1.57522 0.41192 1.79794 -2.33869 -0.35154 0.99917 -0.69454 2.49991 -2.11803 -1.41190 -3.10560 0.08885 1.75409 2.65835 0.96464 -2.12409 -0.45885 -1.57474 2.61176 0.57204 0.67827 -1.41842 2.82505 2.63907 0.54239 -1.49733 0.72272 -2.42246 2.78486 -0.36032 -1.77937 1.35863 -0.69581 0.61286 -2.48156 -2.47295 -1.16428 2.02449 1.79715 3.10582 0.01139 3.11269 0.34020 -0.02534 -2.79783 -0.49338 1.61063 -2.57962 -1.79496 0.30905 2.40199 1.29816 -2.88101 -0.78808 -1.07976 1.06484 3.11493 1.69072 -2.44787 -0.39777 2.91970 -1.27803 0.83220 0.13346 2.21892 -1.95404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.001391 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.809407e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 14 14 14 16 17 17 17 20 20 24 24 24 28 28 29 29 29 33 33 33 7 14 37 4 8 23 5 16 22 6 9 17 6 10 11 12 13 15 16 17 28 18 19 21 21 24 25 26 27 29 33 30 31 32 34 35 36 1.0947 1.4505 1.0916 1.3614 1.0923 1.0929 1.5117 1.3644 1.0906 1.4917 1.097 3.1507 1.5349 1.1099 1.0999 1.1059 1.1032 1.1077 1.4963 2.0904 1.3874 2.3459 2.3198 2.0552 1.1531 1.4543 1.098 1.098 1.098 1.4467 1.444 1.1064 1.1026 1.0976 1.0974 1.1045 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 1 15 15 16 3 3 14 4 4 4 4 14 14 18 18 19 20 20 20 25 25 26 16 16 29 28 28 28 30 30 31 28 28 28 34 34 35 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 14 14 14 16 16 16 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 28 28 28 29 29 29 29 29 29 33 33 33 33 33 33 14 37 37 8 23 23 16 22 22 6 9 17 9 17 17 6 10 11 10 11 11 5 12 13 12 13 13 15 16 17 16 17 17 14 28 28 14 18 19 21 18 19 19 21 21 25 26 27 26 27 27 29 33 33 30 31 32 31 32 32 34 35 36 35 36 36 116.6143 118.4942 115.1818 119.4544 122.1961 118.0177 127.8472 114.3107 117.5218 126.8567 115.8172 126.4201 117.3081 89.966 50.0923 114.4919 113.4205 106.851 109.9905 107.5518 103.7422 115.9805 105.4433 108.6887 110.8015 108.9861 106.4971 102.4114 115.0812 116.518 114.3016 85.869 117.6931 122.1893 121.523 116.2874 60.3327 76.7019 101.8884 121.3454 89.4136 92.4377 176.724 89.8741 88.3661 109.901 109.9428 109.7793 109.0955 108.9434 109.1562 121.5016 117.2862 117.8508 112.6037 112.2351 108.6683 108.567 108.0481 106.456 109.5515 112.4053 110.3214 107.536 108.6819 108.2372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 A70 A71 14 21 17 14 21 17 20 21 17 20 21 24 20 21 24 4 32 9 4 32 -1 -1 -1 -2 -2 181.6781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7752 181.0846 178.6079 179.9001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 7 7 7 37 37 37 8 8 8 23 23 23 16 16 16 22 22 22 5 5 22 22 2 2 2 9 9 9 17 17 17 2 2 2 2 6 6 6 6 9 9 9 9 3 3 3 10 10 10 11 11 11 1 1 15 15 17 17 1 1 1 15 15 15 16 16 16 3 3 14 14 4 4 4 18 18 18 19 19 19 16 16 16 33 33 33 16 16 16 29 29 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 28 28 14 14 14 14 14 14 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 17 17 17 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 33 33 33 33 33 15 16 17 15 16 17 6 9 17 6 9 17 6 10 11 6 10 11 14 28 14 28 5 12 13 5 12 13 5 12 13 14 18 19 21 14 18 19 21 14 18 19 21 4 12 13 4 12 13 4 12 13 3 28 3 28 3 28 4 18 19 4 18 19 4 18 19 29 33 29 33 25 26 27 25 26 27 25 26 27 30 31 32 30 31 32 34 35 36 34 35 -109.646 14.9829 158.7853 35.967 160.5959 -55.6018 -175.0312 3.3727 61.453 -1.7798 176.6241 -125.2956 35.9651 -91.3881 154.9276 -137.3105 95.3363 -18.348 11.1047 -168.6741 -175.8063 4.4149 -34.867 88.122 -158.0213 146.7501 -90.261 23.5957 102.997 -134.0141 -20.1574 57.2679 -39.7704 143.2598 -121.3401 -80.8883 -177.9266 5.1036 100.5037 152.3437 55.3054 -121.6644 -26.2643 -90.2156 149.6518 32.7829 38.8718 -81.2608 161.8703 151.2171 31.0846 -85.7843 41.4003 -138.81 159.5462 -20.6642 -101.9583 77.8314 -39.8696 35.1255 -142.1707 -141.6866 -66.6915 116.0123 102.9674 177.9626 0.6664 178.343 19.4921 -1.4482 -160.2991 -28.2908 92.257 -147.8356 -102.884 17.6638 137.5711 74.3375 -165.1148 -45.2074 -61.88 60.9956 178.4571 96.8565 -140.2678 -22.8063 167.2663 -73.2443 47.6632 7.6268 127.1161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.4678 AuxInfo=1/1/N:2,1,29,33,4,14,6,5,3,16,28;24,20,21;18;19;17/E:(3,4);;;;/CRV:1.3,2.3,5.3,6.3,9.3,10.3;2.2,3.1;;;/rA:37C3C3C3CCCHHHHHHHCHC3PdClClC2N2HHCHHHNCHHHCHHHH/rB:;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s4s14;s17;s17;;s17s20;s3;s2;s20;s24;s24;s24;s16;s28;s29;s29;s29;s28;s33;s33;s33;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.136786 0.000000 3.048294 3.845176 0.000000 2.789155 1.472429 3.336748 0.000000 3.025388 3.020391 1.502757 2.605218 0.000000 3.381825 2.509533 2.558108 1.502598 1.541319 0.000000 1.095271 2.643852 2.854860 3.358000 2.751996 3.548140 0.000000 2.607669 1.092131 4.810595 2.193063 4.099477 3.489294 3.296228 0.000000 3.757258 2.201449 4.279556 1.100846 3.560425 2.183381 4.418752 2.525215 0.000000 2.580066 2.630753 2.192618 2.794395 1.101842 2.167061 2.055566 3.680858 3.830303 0.000000 4.071542 3.931364 2.112496 3.475291 1.099799 2.134685 3.645343 5.023015 4.302155 1.744769 0.000000 4.094855 2.773818 3.466726 2.051800 2.150149 1.110191 4.145971 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3.920435 2.708781 2.674238 2.327284 0.000000 3.339065 3.387478 2.630735 2.120551 2.162137 1.103226 3.752736 4.232361 2.385469 3.067862 2.642001 1.770063 0.000000 1.450498 3.301353 2.505106 2.788687 3.099028 3.023232 2.173724 3.811843 2.951186 3.478380 4.113904 4.117727 2.889236 0.000000 2.005423 4.047319 3.422590 3.696724 4.173371 4.107951 2.754698 4.329246 3.672026 4.470073 5.184857 5.190512 3.911309 1.107741 0.000000 2.486523 4.105441 1.364410 3.518782 2.584178 3.096298 2.619828 4.865279 3.945133 3.167850 3.382346 4.156626 2.892509 1.496271 2.197761 0.000000 3.030081 4.107735 3.981281 3.150685 4.296627 3.485150 4.016375 4.385619 2.587542 4.917744 5.151330 4.349047 2.869621 2.090422 2.294195 3.084789 0.000000 3.094013 3.776187 5.450996 3.468416 5.466618 4.588767 4.160339 3.430196 2.714949 5.664913 6.474893 5.338350 4.458037 3.126148 2.935823 4.593179 2.345915 0.000000 4.455898 5.479464 3.636035 4.280142 4.231476 3.713876 5.110529 6.096142 4.052288 5.210585 4.684670 4.430041 2.683671 3.188074 3.645219 3.050609 2.319792 4.663801 0.000000 6.096805 6.607028 6.920407 5.553480 7.051810 5.873319 7.130345 6.632162 4.596638 7.774636 7.691602 6.318656 5.067677 5.297597 5.308443 6.142614 3.208130 3.982286 3.893253 0.000000 4.970135 5.618101 5.833920 4.570319 6.009031 4.905098 5.996423 5.709633 3.674547 6.708660 6.712886 5.473014 4.127114 4.144993 4.193259 5.025698 2.055242 3.115469 3.055090 1.153066 0.000000 4.003955 4.968284 1.090581 4.439402 2.198209 3.424045 3.641610 5.955987 5.167740 2.825252 2.303511 4.153661 3.426935 3.476538 4.277703 2.103841 4.894710 6.496416 4.135234 7.716332 6.666157 0.000000 2.586339 1.092928 3.882369 2.152563 2.886797 2.851335 2.238724 1.873238 3.085089 2.137414 3.661252 3.205337 3.848996 3.789182 4.575887 4.286955 4.953969 4.771220 6.077400 7.607722 6.590127 4.757111 0.000000 7.530064 7.920051 8.315742 6.871050 8.408514 7.173812 8.568545 7.885444 5.879260 9.150032 8.985355 7.504298 6.354941 6.751378 6.732744 7.565871 4.662217 5.237388 5.125784 1.454250 2.607311 9.075488 8.940157 0.000000 7.921937 8.049579 8.573651 6.954370 8.507072 7.182911 8.925095 8.048178 5.973760 9.262872 8.990459 7.352513 6.384499 7.216712 7.346261 7.976765 5.145485 5.767460 5.445636 2.099443 3.155528 9.321205 9.055568 1.098047 0.000000 7.866785 8.234351 8.984219 7.312252 9.057733 7.803795 8.939582 8.055828 6.265354 9.714243 9.711655 8.157455 7.072612 7.202984 7.074513 8.166043 5.148144 5.254636 5.965209 2.099897 3.156190 9.804739 9.293192 1.097957 1.788863 0.000000 8.108900 8.690510 8.650547 7.593122 8.892755 7.758864 9.128166 8.726128 6.659893 9.703881 9.428963 8.136029 6.850385 7.177259 7.101345 7.853234 5.127088 5.965695 5.231611 2.097922 3.151465 9.320582 9.677028 1.098046 1.787243 1.789536 0.000000 3.627884 5.446883 2.401237 4.848544 3.833603 4.389749 3.769981 6.133474 5.142302 4.440775 4.455877 5.415923 3.993059 2.449989 2.608428 1.387399 3.674606 5.329781 3.206642 6.464886 5.416134 2.603980 5.632508 7.827677 8.350689 8.447600 7.934174 0.000000 4.070786 6.088414 3.728663 5.514990 5.049655 5.342735 4.451649 6.574434 5.567648 5.606112 5.777088 6.404945 4.847056 2.808251 2.386416 2.472917 3.580659 5.038000 3.476501 6.071392 5.092999 4.047367 6.439948 7.375402 8.059830 7.889809 7.397157 1.446686 0.000000 4.205065 6.086351 4.115085 5.353364 5.267946 5.247605 4.814527 6.504640 5.200905 5.927461 6.007951 6.268325 4.593914 2.825387 2.389403 2.836817 2.887571 4.514571 2.815606 5.037387 4.118662 4.566944 6.604898 6.304371 7.017778 6.827843 6.298300 2.132489 1.106424 0.000000 3.783606 5.924621 4.117945 5.573158 5.346730 5.655208 4.147565 6.278679 5.629251 5.710049 6.194158 6.754542 5.321566 2.786542 2.039281 2.823540 3.809276 4.746607 4.288456 6.419752 5.414267 4.552830 6.263984 7.744976 8.484059 8.127535 7.849587 2.125043 1.102592 1.793536 0.000000 5.128890 7.153010 4.478222 6.572229 5.895145 6.294382 5.422440 7.658799 6.637745 6.474229 6.516311 7.330391 5.753471 3.891694 3.457039 3.362292 4.569756 6.063253 4.132552 6.780915 5.891673 4.569385 7.452289 7.996190 8.714971 8.531702 7.882652 2.077026 1.097564 1.783614 1.762380 0.000000 4.874397 6.471408 2.796150 5.777891 4.251943 4.987221 4.871035 7.277058 6.146112 4.976447 4.541705 5.872102 4.516059 3.747504 4.037092 2.418070 4.754717 6.645007 3.584517 7.252974 6.290312 2.428620 6.543994 8.532254 8.981011 9.269079 8.520188 1.444046 2.475901 3.077313 3.334693 2.525387 0.000000 5.705566 7.426493 3.877138 6.711231 5.333274 5.980896 5.777589 8.171642 6.975811 6.059181 5.620376 6.871435 5.415674 4.486040 4.559220 3.326626 5.274563 7.181841 4.007911 7.501251 6.619590 3.511310 7.554989 8.701127 9.224805 9.431675 8.559373 2.085689 2.503850 3.075472 3.424704 2.085554 1.097366 0.000000 5.178131 6.686147 2.844392 6.145188 4.267558 5.294242 4.936252 7.547599 6.675390 4.843358 4.432475 6.127334 5.015899 4.285838 4.638502 2.844701 5.596397 7.339801 4.546467 8.253452 7.255280 2.151632 6.576669 9.559998 9.975898 10.290427 9.586932 2.126253 3.272780 4.043952 3.923004 3.265192 1.104474 1.776076 0.000000 5.092387 6.416089 2.725177 5.549339 3.974328 4.560587 5.159144 7.282935 5.889694 4.871087 4.094003 5.321692 3.961694 3.940776 4.430925 2.635297 4.622165 6.716633 3.028178 6.883589 5.981095 2.335944 6.532158 8.110450 8.448031 8.934493 8.094745 2.101550 3.157988 3.441731 4.111172 3.325531 1.105595 1.789913 1.790668 0.000000 1.091577 2.367486 4.057177 2.722209 4.055064 3.795829 1.878869 2.300217 2.838553 3.878460 5.149927 4.690308 4.130405 2.154733 2.247645 3.440383 3.240304 2.480730 5.085929 6.042185 4.972908 5.083396 2.962735 7.427979 7.874591 7.613859 8.073373 4.427682 4.576515 4.607150 4.100109 5.636030 5.768281 6.507193 6.127204 6.036107 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:2,1,29,33,4,14,6,5,3,16,28;24,20,21;18;19;17/E:(3,4);;;;/CRV:1.3,2.3,5.3,6.3,9.3,10.3;2.2,3.1;;;/rA:37C3C3C3C3CCHHHHHHHCHC3PdClClC2N2HHCHHHNCHHHCHHHH/rB:;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s14;s17;s17;;s17s20;s3;s2;s20;s24;s24;s24;s16;s28;s29;s29;s29;s28;s33;s33;s33;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4170010 0.2648709 0.2125229 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= 1.28D-01 8.98D-02. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 1.77D-02 2.66D-02. 108 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 2.80D-04 2.24D-03. 108 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 3.41D-06 2.55D-04. 108 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 1.82D-08 1.27D-05. 108 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 7.10D-11 7.98D-07. 80 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 1.95D-13 4.09D-08. 8 vectors produced by pass 7 Test12= 2.24D-14 1.00D-09 XBig12= 5.10D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 736 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 46 17 17 6 7 1 1 6 1 1 1 7 6 1 1 1 6 1 1 1 1 -0.043272052 0.019323776 0.044688370 0.043270209 -0.019313613 -0.044698253 0.000002215 0.000000790 0.000005374 -0.000003946 0.000001895 0.000012903 -0.000006147 -0.000000860 -0.000003610 0.000003312 -0.000003339 -0.000003366 -0.000000525 -0.000001163 0.000000884 -0.000003255 -0.000001598 0.000003446 0.000000537 -0.000001966 0.000000082 -0.000000153 -0.000000604 0.000000863 0.000000053 0.000000856 0.000001385 -0.000000542 0.000000715 0.000001464 -0.000001086 0.000001047 0.000000584 0.000024611 0.000007401 -0.000007343 -0.000005977 -0.000003997 0.000002636 -0.000007190 -0.000006431 -0.000004072 0.000011881 -0.000000538 -0.000003281 -0.000000025 0.000000528 -0.000001566 -0.000002212 -0.000000304 -0.000000731 -0.000002137 -0.000000419 -0.000001270 -0.000008668 -0.000002864 0.000002264 -0.000001881 -0.000000680 0.000001907 0.000000862 -0.000002147 0.000003805 -0.000000433 0.000000017 -0.000001037 0.000000440 -0.000000575 -0.000001358 -0.000000352 -0.000000698 -0.000001364 -0.000000017 -0.000000911 -0.000001446 -0.000004145 0.000000851 0.000002139 0.000002707 0.000003205 0.000001926 0.000000079 -0.000000168 -0.000000751 0.000000425 0.000000854 -0.000000952 -0.000001496 -0.000000557 0.000001340 0.000002110 0.000002646 -0.000001935 0.000001710 0.000000335 0.000000212 0.000000037 0.000000691 0.000001665 0.000000219 -0.000000828 0.000000579 0.000000831 -0.000001346 -0.000001491 0.044698253 0.008743693 8 -1625.03359591 PT340231.300S 2022-11-19T17:35:53.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 16 17 18 19 20 21 24 28 29 33 C C C C C C C C Pd Cl Cl C N C N C C 0.170854 0.123510 -0.198429 -0.035619 0.095401 0.138070 -0.086154 0.168179 -0.110638 -0.293411 -0.264256 -0.259867 0.164093 0.335259 -0.307731 0.190097 0.170640 -0.00000 -100.24031 -100.23252 -14.14942 -14.09160 -10.13302 -10.13267 -10.12031 -10.11046 -10.09971 -10.07257 -10.06172 -10.05983 -10.05914 -10.05693 -10.05488 -10.00928 -9.08453 -9.07619 -7.10839 -7.10074 -7.10071 -7.10057 -7.09226 -7.09155 -3.40067 -2.13669 -2.13012 -2.09835 -0.97679 -0.95930 -0.88889 -0.83081 -0.82478 -0.80838 -0.75126 -0.74657 -0.73703 -0.72755 -0.71079 -0.64917 -0.63326 -0.60326 -0.57689 -0.56845 -0.54364 -0.53578 -0.52250 -0.52225 -0.51800 -0.50377 -0.49658 -0.48865 -0.48224 -0.47488 -0.45003 -0.44490 -0.42528 -0.42074 -0.41787 -0.41662 -0.41049 -0.40133 -0.39715 -0.39135 -0.37768 -0.37394 -0.35552 -0.34719 -0.33447 -0.32590 -0.29987 -0.29392 -0.29122 -0.28443 -0.27880 -0.26160 -0.25005 -0.24461 -0.19810 -0.05689 -0.01407 0.00936 0.03051 0.03914 0.07005 0.07549 0.08854 0.09264 0.10590 0.11526 0.12961 0.13611 0.14314 0.15224 0.15429 0.15763 0.16284 0.17028 0.17283 0.18573 0.19664 0.20186 0.20494 0.20661 0.20773 0.21239 0.22334 0.23169 0.23853 0.24972 0.25678 0.26689 0.26929 0.28312 0.28865 0.30154 0.32084 0.33263 0.34204 0.36600 0.37265 0.38914 0.41349 0.42446 0.43279 0.44458 0.44944 0.45335 0.45729 0.47444 0.47835 0.49180 0.49876 0.50001 0.51311 0.52546 0.52752 0.52893 0.53575 0.55430 0.56393 0.56940 0.57902 0.58517 0.59629 0.60291 0.61705 0.62387 0.62841 0.63798 0.64570 0.65207 0.65754 0.65927 0.65965 0.66377 0.66797 0.67657 0.68983 0.69661 0.69734 0.69830 0.70711 0.71038 0.71269 0.71591 0.71908 0.72226 0.72931 0.74072 0.74699 0.75436 0.75878 0.76803 0.77187 0.77734 0.79039 0.79752 0.80824 0.81572 0.81950 0.82641 0.82881 0.84015 0.85602 0.86938 0.87670 0.88451 0.89415 0.89820 0.90291 0.91159 0.91899 0.92112 0.93863 0.95127 0.96545 0.97557 0.97888 0.99815 1.00925 1.02563 1.03773 1.04405 1.06406 1.06721 1.08469 1.09686 1.10468 1.11948 1.13224 1.15348 1.16664 1.17462 1.18453 1.20091 1.21272 1.23310 1.25380 1.25477 1.27092 1.29961 1.30714 1.31646 1.33208 1.34287 1.36478 1.37815 1.40396 1.40684 1.45020 1.48130 1.49240 1.49518 1.50690 1.53417 1.53742 1.54519 1.54920 1.56094 1.56890 1.58198 1.59062 1.59850 1.60193 1.60636 1.61687 1.62861 1.64619 1.66639 1.67761 1.70462 1.70800 1.72161 1.72704 1.73846 1.75137 1.75206 1.75554 1.76000 1.78385 1.79124 1.81103 1.81551 1.82149 1.83868 1.84913 1.85260 1.85650 1.86277 1.87341 1.87525 1.89985 1.91171 1.92322 1.93612 1.94307 1.95583 1.96910 1.97832 1.98318 1.99232 2.00505 2.01208 2.01929 2.03955 2.04563 2.06273 2.07868 2.10512 2.11889 2.12991 2.13191 2.14137 2.17707 2.19165 2.20220 2.21226 2.21670 2.22171 2.23172 2.25495 2.25753 2.27129 2.28247 2.30464 2.32448 2.33049 2.34520 2.35208 2.36582 2.36982 2.37170 2.38059 2.38820 2.39620 2.40645 2.41604 2.42202 2.42763 2.43426 2.44686 2.46286 2.48176 2.49902 2.52299 2.55973 2.56929 2.58100 2.59795 2.62125 2.64841 2.65804 2.67604 2.69615 2.70948 2.73326 2.74975 2.75175 2.78464 2.80794 2.81918 2.84656 2.85740 2.86557 2.87785 2.88584 2.90410 2.91343 2.92196 2.92784 2.93505 2.97550 2.97928 2.98516 2.98857 3.01643 3.04721 3.15611 3.24865 3.30482 3.40513 51.41061 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 Pd Cl Cl C N H H C H H H N C H H H C H H H H 0.056103 0.039132 -0.177029 -0.122079 0.059038 0.106285 0.072408 0.061683 0.079356 -0.014863 0.002528 0.036435 0.052085 -0.154253 0.039617 0.182236 -0.106133 -0.336044 -0.288016 -0.275368 0.205182 -0.040812 0.053103 0.086184 0.080167 0.082343 0.083397 -0.306678 0.119252 0.036614 0.015687 0.011629 0.132205 0.006832 0.011178 0.018650 0.091946 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 321.997 -14.217 297.047 16.080 -15.586 288.141 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1281 2.1228 -1.4711 3.3465 -96.9672 -123.8046 -132.5135 -15.0732 -11.6393 -8.1047 20.7946 -6.0429 -14.7517 -15.0732 -11.6393 -8.1047 275.7232 11.6570 4.4342 -8.4118 -46.2011 -48.7907 15.6238 -2.4774 10.5386 -1.3948 -3096.3750 -2234.9772 -1109.5861 -215.6751 -178.5088 -36.0311 -2.1426 -19.2905 -12.5490 -997.5661 -836.0801 -585.5845 34.8094 -31.7564 -21.7114 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1625.0335959 8.491E-9 9.528E-6 10.5819729,-3.1389504,-7.4430225,16.332826,-5.4959119,6.3985813 C01 [X(C12H20Cl2N2Pd1)] -0.9612692 0.4734829 0.7650038 -0.000029026 -0.000022009 0.000005906 0.000010912 -0.000030930 -0.000016338 0.000003281 -0.000001571 -0.000000055 -0.000011712 0.000011308 0.000010534 -0.000009704 0.000013763 -0.000003661 0.000022300 0.000000532 -0.000014921 0.000001451 -0.000001339 0.000002524 0.000003458 0.000004324 0.000005541 0.000003279 0.000003309 -0.000014011 -0.000000721 0.000001319 0.000004503 -0.000001354 -0.000003110 -0.000000488 -0.000006418 -0.000000982 0.000002353 0.000002402 -0.000001689 -0.000000576 0.000003598 0.000038474 -0.000028318 0.000008979 -0.000015245 0.000002552 -0.000015821 -0.000008727 0.000009839 0.000004807 -0.000012463 0.000019682 0.000000772 0.000008826 0.000004124 0.000000412 -0.000001100 0.000000906 -0.000001061 0.000001090 -0.000002950 0.000001425 0.000009126 0.000004591 0.000004035 0.000003744 -0.000001671 -0.000003731 0.000002429 0.000020766 -0.000006054 0.000004842 -0.000019534 0.000004975 -0.000007037 -0.000002808 -0.000002882 0.000005754 0.000002733 0.000003619 -0.000004120 0.000014566 0.000007844 0.000001746 -0.000002792 -0.000006023 0.000001226 0.000000306 0.000000055 0.000000069 0.000000472 0.000000800 -0.000000072 0.000000483 0.000000634 0.000001146 0.000000441 -0.000002363 -0.000000551 0.000005194 0.000002314 0.000001835 0.000000217 0.000000313 0.000001417 0.000004182 -0.000002627 -0.000002845 0.000000231 0.000007832 -0.000002484 -0.000014523 349.4678 AuxInfo=1/1/N:2,1,29,33,4,14,6,5,3,16,28;24,20,21;18;19;17/E:(3,4);;;;/CRV:1.3,2.3,5.3,6.3,9.3,10.3;2.2,3.1;;;/rA:37C3C3C3C3CCHHHHHHHCHC3PdClClC2N2HHCHHHNCHHHCHHHH/rB:;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s14;s17;s17;;s17s20;s3;s2;s20;s24;s24;s24;s16;s28;s29;s29;s29;s28;s33;s33;s33;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-5-01 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:2,1,29,33,4,14,6,5,3,16,28;24,20,21;18;19;17/E:(3,4);;;;/CRV:1.3,2.3,5.3,6.3,9.3,10.3;2.2,3.1;;;/rA:37C3C3C3C3CCHHHHHHHCHC3PdClClC2N2HHCHHHNCHHHCHHHH/rB:;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s14;s17;s17;;s17s20;s3;s2;s20;s24;s24;s24;s16;s28;s29;s29;s29;s28;s33;s33;s33;s1;/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 R37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 14 14 14 16 17 17 17 20 20 24 24 24 28 28 29 29 29 33 33 33 7 14 37 4 8 23 5 16 22 6 9 17 6 10 11 12 13 15 16 17 28 18 19 21 21 24 25 26 27 29 33 30 31 32 34 35 36 1.0947 1.4505 1.0916 1.3614 1.0923 1.0929 1.5117 1.3644 1.0906 1.4917 1.097 3.1507 1.5349 1.1099 1.0999 1.1059 1.1032 1.1077 1.4963 2.0904 1.3874 2.3459 2.3198 2.0552 1.1531 1.4543 1.098 1.098 1.098 1.4467 1.444 1.1064 1.1026 1.0976 1.0974 1.1045 1.1056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 1 15 15 16 3 3 14 4 4 4 4 14 14 18 18 19 20 20 20 25 25 26 16 16 29 28 28 28 30 30 31 28 28 28 34 34 35 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 14 14 14 16 16 16 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 28 28 28 29 29 29 29 29 29 33 33 33 33 33 33 14 37 37 8 23 23 16 22 22 6 9 17 9 17 17 6 10 11 10 11 11 5 12 13 12 13 13 15 16 17 16 17 17 14 28 28 14 18 19 21 18 19 19 21 21 25 26 27 26 27 27 29 33 33 30 31 32 31 32 32 34 35 36 35 36 36 116.6143 118.4942 115.1818 119.4544 122.1961 118.0177 127.8472 114.3107 117.5218 126.8567 115.8172 126.4201 117.3081 89.966 50.0923 114.4919 113.4205 106.851 109.9905 107.5518 103.7422 115.9805 105.4433 108.6887 110.8015 108.9861 106.4971 102.4114 115.0812 116.518 114.3016 85.869 117.6931 122.1893 121.523 116.2874 60.3327 76.7019 101.8884 121.3454 89.4136 92.4377 176.724 89.8741 88.3661 109.901 109.9428 109.7793 109.0955 108.9434 109.1562 121.5016 117.2862 117.8508 112.6037 112.2351 108.6683 108.567 108.0481 106.456 109.5515 112.4053 110.3214 107.536 108.6819 108.2372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 A69 A70 A71 A72 14 21 17 14 21 17 17 20 21 17 20 21 21 24 20 21 24 20 4 32 9 4 32 9 -1 -1 -1 -2 -2 -2 181.6781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7752 181.0846 178.6079 179.9001 180.9387 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 7 7 7 37 37 37 8 8 8 23 23 23 16 16 16 22 22 22 5 5 22 22 2 2 2 9 9 9 17 17 17 2 2 2 2 6 6 6 6 9 9 9 9 3 3 3 10 10 10 11 11 11 1 1 15 15 17 17 1 1 1 15 15 15 16 16 16 3 3 14 14 4 4 4 18 18 18 19 19 19 16 16 16 33 33 33 16 16 16 29 29 29 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 28 28 28 14 14 14 14 14 14 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 17 17 17 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 28 28 28 28 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 33 33 33 33 33 33 15 16 17 15 16 17 6 9 17 6 9 17 6 10 11 6 10 11 14 28 14 28 5 12 13 5 12 13 5 12 13 14 18 19 21 14 18 19 21 14 18 19 21 4 12 13 4 12 13 4 12 13 3 28 3 28 3 28 4 18 19 4 18 19 4 18 19 29 33 29 33 25 26 27 25 26 27 25 26 27 30 31 32 30 31 32 34 35 36 34 35 36 -109.646 14.9829 158.7853 35.967 160.5959 -55.6018 -175.0312 3.3727 61.453 -1.7798 176.6241 -125.2956 35.9651 -91.3881 154.9276 -137.3105 95.3363 -18.348 11.1047 -168.6741 -175.8063 4.4149 -34.867 88.122 -158.0213 146.7501 -90.261 23.5957 102.997 -134.0141 -20.1574 57.2679 -39.7704 143.2598 -121.3401 -80.8883 -177.9266 5.1036 100.5037 152.3437 55.3054 -121.6644 -26.2643 -90.2156 149.6518 32.7829 38.8718 -81.2608 161.8703 151.2171 31.0846 -85.7843 41.4003 -138.81 159.5462 -20.6642 -101.9583 77.8314 -39.8696 35.1255 -142.1707 -141.6866 -66.6915 116.0123 102.9674 177.9626 0.6664 178.343 19.4921 -1.4482 -160.2991 -28.2908 92.257 -147.8356 -102.884 17.6638 137.5711 74.3375 -165.1148 -45.2074 -61.88 60.9956 178.4571 96.8565 -140.2678 -22.8063 167.2663 -73.2443 47.6632 7.6268 127.1161 -111.9764 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03998 0.00000 0.00194 0.00206 0.00217 0.00324 0.00579 0.00710 0.00820 0.00893 0.01116 0.01177 0.01274 0.01505 0.01753 0.01956 0.02212 0.02432 0.02444 0.02502 0.02606 0.02792 0.03271 0.03360 0.03657 0.03751 0.03925 0.03978 0.04294 0.04534 0.05022 0.05107 0.05346 0.05826 0.05949 0.05955 0.06002 0.06046 0.06575 0.06827 0.07527 0.07831 0.07932 0.08788 0.09004 0.09090 0.09438 0.09857 0.10245 0.11624 0.11740 0.11945 0.11999 0.12075 0.12174 0.12735 0.12930 0.13369 0.14015 0.14323 0.15225 0.16057 0.16384 0.16482 0.17295 0.17430 0.17634 0.20460 0.21668 0.24403 0.27358 0.27880 0.28812 0.29856 0.31622 0.32769 0.33132 0.33276 0.33396 0.33427 0.33695 0.33838 0.34311 0.34663 0.35333 0.35372 0.35680 0.35699 0.35858 0.35862 0.35996 0.36429 0.36801 0.36960 0.37153 0.37516 0.37553 0.39119 0.42040 0.45197 0.53518 0.56547 0.59132 0.60243 1.35841 D1 R12 R2 D5 D6 1 0.38331 -0.30733 0.24497 -0.23979 -0.21799 D55 D3 D56 D2 A32 Angle between quadratic step and forces= 88.95 degrees. 1 2 3 0.01024449 0.00021571 0.00000007 0.00020895 0.00000057 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.06874 2.74104 2.06278 2.57270 2.06406 2.06534 2.85674 2.57836 2.06090 2.81881 2.07308 5.95393 2.90054 2.09732 2.07854 2.08991 2.08479 2.09333 2.82754 3.95033 2.62180 4.43314 4.38377 3.88384 2.17898 2.74813 2.07501 2.07484 2.07501 2.73384 2.72885 2.09084 2.08360 2.07410 2.07372 2.08715 2.08927 2.03530 2.06811 2.01030 2.08487 2.13272 2.05980 2.23135 1.99510 2.05114 2.21407 2.02139 2.20645 2.04741 1.57020 0.87428 1.99826 1.97956 1.86490 1.91970 1.87713 1.81064 2.02424 1.84033 1.89698 1.93385 1.90217 1.85873 1.78742 2.00855 2.03362 1.99494 1.49870 2.05413 2.13261 2.12098 2.02960 1.05300 1.33870 1.77829 2.11788 1.56056 1.61334 3.08442 1.56860 1.54228 1.91813 1.91886 1.91601 1.90408 1.90142 1.90513 2.12060 2.04703 2.05688 1.96531 1.95887 1.89662 1.89485 1.88579 1.85801 1.91203 1.96184 1.92547 1.87686 1.89686 1.88910 3.17088 3.13767 3.16052 3.11730 3.13985 3.15798 -1.91368 0.26150 2.77133 0.62774 2.80293 -0.97043 -3.05487 0.05886 1.07256 -0.03106 3.08267 -2.18682 0.62771 -1.59502 2.70400 -2.39652 1.66393 -0.32023 0.19381 -2.94392 -3.06840 0.07705 -0.60854 1.53802 -2.75799 2.56127 -1.57535 0.41182 1.79764 -2.33899 -0.35181 0.99951 -0.69412 2.50036 -2.11778 -1.41177 -3.10540 0.08907 1.75412 2.65890 0.96526 -2.12344 -0.45840 -1.57456 2.61192 0.57217 0.67844 -1.41827 2.82517 2.63924 0.54253 -1.49722 0.72257 -2.42269 2.78461 -0.36066 -1.77951 1.35841 -0.69586 0.61306 -2.48135 -2.47290 -1.16399 2.02480 1.79712 3.10603 0.01163 3.11267 0.34020 -0.02528 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-0.00008 -0.00046 -0.00057 -0.00015 0.00031 -0.00036 0.00010 0.04322 0.04328 0.04334 0.04331 0.04337 0.04342 0.04342 0.04347 0.04353 0.00017 0.00019 0.00015 -0.00030 -0.00029 -0.00032 0.00059 0.00050 0.00052 0.00105 0.00096 0.00097 0.00001 -0.00005 0.00000 -0.00003 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00056 -0.00007 -0.00001 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00012 0.00003 0.00007 0.00004 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00009 -0.00005 0.00006 0.00011 -0.00012 -0.00004 0.00001 -0.00002 0.00001 -0.00026 0.00005 0.00056 0.00021 -0.00046 0.00009 -0.00004 0.00003 -0.00005 0.00008 -0.00003 0.00000 -0.00003 -0.00003 0.00008 0.00008 -0.00002 -0.00009 0.00027 -0.00003 -0.00002 -0.00005 0.00002 -0.00010 0.00002 -0.00002 0.00001 0.00007 -0.00033 0.00045 -0.00007 0.00001 0.00004 0.00007 0.00006 -0.00012 -0.00006 0.00005 0.00001 -0.00019 -0.00007 0.00027 -0.00007 -0.00006 -0.00003 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00004 -0.00004 0.00005 0.00001 0.00001 -0.00010 0.00054 0.00006 -0.00037 0.00075 -0.00004 0.00007 -0.00019 -0.00017 -0.00007 -0.00033 0.00007 0.00030 0.00051 -0.00042 -0.00019 0.00002 -0.00057 -0.00069 -0.00067 -0.00054 -0.00066 -0.00064 0.00032 0.00009 0.00028 0.00006 0.00043 0.00049 0.00041 0.00019 0.00026 0.00018 0.00054 0.00061 0.00052 -0.00075 -0.00094 -0.00095 -0.00082 -0.00032 -0.00050 -0.00051 -0.00038 -0.00105 -0.00123 -0.00124 -0.00112 -0.00004 -0.00004 0.00003 0.00005 0.00004 0.00011 0.00007 0.00007 0.00014 0.00011 0.00032 0.00040 0.00062 0.00034 0.00056 0.00016 -0.00021 -0.00033 -0.00015 -0.00052 -0.00064 -0.00008 -0.00046 -0.00057 -0.00015 0.00031 -0.00036 0.00010 0.04322 0.04328 0.04333 0.04331 0.04337 0.04342 0.04342 0.04347 0.04353 0.00017 0.00019 0.00015 -0.00030 -0.00029 -0.00032 0.00059 0.00050 0.00052 0.00105 0.00096 0.00097 2.06875 2.74099 2.06278 2.57266 2.06405 2.06534 2.85674 2.57836 2.06090 2.81880 2.07307 5.95337 2.90046 2.09731 2.07855 2.08992 2.08480 2.09328 2.82755 3.95044 2.62184 4.43321 4.38381 3.88379 2.17898 2.74813 2.07501 2.07484 2.07500 2.73386 2.72887 2.09083 2.08360 2.07410 2.07372 2.08714 2.08928 2.03521 2.06807 2.01036 2.08499 2.13261 2.05975 2.23137 1.99507 2.05115 2.21381 2.02144 2.20701 2.04762 1.56974 0.87437 1.99822 1.97959 1.86485 1.91978 1.87710 1.81064 2.02421 1.84031 1.89705 1.93394 1.90215 1.85863 1.78768 2.00852 2.03360 1.99489 1.49872 2.05403 2.13262 2.12095 2.02960 1.05308 1.33837 1.77874 2.11781 1.56057 1.61339 3.08448 1.56866 1.54217 1.91807 1.91892 1.91602 1.90389 1.90135 1.90540 2.12054 2.04697 2.05686 1.96532 1.95885 1.89661 1.89487 1.88581 1.85799 1.91202 1.96180 1.92551 1.87681 1.89690 1.88911 3.17089 3.13757 3.16106 3.11736 3.13948 3.15873 -1.91372 0.26157 2.77113 0.62757 2.80286 -0.97076 -3.05480 0.05916 1.07306 -0.03148 3.08248 -2.18680 0.62714 -1.59571 2.70333 -2.39706 1.66328 -0.32087 0.19413 -2.94383 -3.06812 0.07711 -0.60812 1.53851 -2.75758 2.56147 -1.57509 0.41200 1.79818 -2.33838 -0.35129 0.99876 -0.69506 2.49941 -2.11860 -1.41209 -3.10591 0.08856 1.75374 2.65785 0.96403 -2.12469 -0.45951 -1.57460 2.61187 0.57220 0.67849 -1.41823 2.82528 2.63931 0.54260 -1.49708 0.72268 -2.42237 2.78501 -0.36004 -1.77916 1.35897 -0.69569 0.61284 -2.48167 -2.47304 -1.16451 2.02416 1.79704 3.10558 0.01106 3.11252 0.34051 -0.02564 -2.79765 -0.45054 1.65347 -2.53689 -1.75235 0.35166 2.44449 1.34085 -2.83832 -0.74549 -1.07984 1.06476 3.11481 1.69016 -2.44842 -0.39837 2.91994 -1.27785 0.83240 0.13416 2.21955 -1.95338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.077149 0.010244 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.167352e-07 def2SVP (5D, 7F) 384 A 363 A 363 629 384 79 79 1782.6645674496 37 37 37 1.00e+00 60 F 0.000000 2.168625 0.000000 2.972812 3.964422 0.000000 2.261457 1.361414 3.410125 0.000000 3.029382 3.083537 1.511722 2.566490 0.000000 2.982840 2.552378 2.562241 1.491652 1.534898 0.000000 1.094728 2.326433 2.738329 2.731208 2.740898 3.183760 0.000000 2.599221 1.092251 4.923719 2.123410 4.157272 3.520353 2.925672 0.000000 2.677756 2.087526 4.121359 1.097027 3.495450 2.220350 3.449153 2.377228 0.000000 2.942870 2.690987 2.202462 2.702139 1.109853 2.180006 2.341099 3.746654 3.768434 0.000000 4.129046 3.972322 2.111668 3.422486 1.099918 2.141024 3.780402 5.062741 4.323435 1.738269 0.000000 3.967615 3.003520 3.455552 2.080065 2.187387 1.105931 4.097855 3.920435 2.708781 2.674238 2.327284 0.000000 3.339065 3.387478 2.630735 2.120551 2.162137 1.103226 3.752736 4.232361 2.385469 3.067862 2.642001 1.770063 0.000000 1.450498 3.301353 2.505106 2.788687 3.099028 3.023232 2.173724 3.811843 2.951186 3.478380 4.113904 4.117727 2.889236 0.000000 2.005423 4.047319 3.422590 3.696724 4.173371 4.107951 2.754698 4.329246 3.672026 4.470073 5.184857 5.190512 3.911309 1.107741 0.000000 2.486523 4.105441 1.364410 3.518782 2.584178 3.096298 2.619828 4.865279 3.945133 3.167850 3.382346 4.156626 2.892509 1.496271 2.197761 0.000000 3.030081 4.107735 3.981281 3.150685 4.296627 3.485150 4.016375 4.385619 2.587542 4.917744 5.151330 4.349047 2.869621 2.090422 2.294195 3.084789 0.000000 3.094013 3.776187 5.450996 3.468416 5.466618 4.588767 4.160339 3.430196 2.714949 5.664913 6.474893 5.338350 4.458037 3.126148 2.935823 4.593179 2.345915 0.000000 4.455898 5.479464 3.636035 4.280142 4.231476 3.713876 5.110529 6.096142 4.052288 5.210585 4.684670 4.430041 2.683671 3.188074 3.645219 3.050609 2.319792 4.663801 0.000000 6.096805 6.607028 6.920407 5.553480 7.051810 5.873319 7.130345 6.632162 4.596638 7.774636 7.691602 6.318656 5.067677 5.297597 5.308443 6.142614 3.208130 3.982286 3.893253 0.000000 4.970135 5.618101 5.833920 4.570319 6.009031 4.905098 5.996423 5.709633 3.674547 6.708660 6.712886 5.473014 4.127114 4.144993 4.193259 5.025698 2.055242 3.115469 3.055090 1.153066 0.000000 4.003955 4.968284 1.090581 4.439402 2.198209 3.424045 3.641610 5.955987 5.167740 2.825252 2.303511 4.153661 3.426935 3.476538 4.277703 2.103841 4.894710 6.496416 4.135234 7.716332 6.666157 0.000000 2.586339 1.092928 3.882369 2.152563 2.886797 2.851335 2.238724 1.873238 3.085089 2.137414 3.661252 3.205337 3.848996 3.789182 4.575887 4.286955 4.953969 4.771220 6.077400 7.607722 6.590127 4.757111 0.000000 7.530064 7.920051 8.315742 6.871050 8.408514 7.173812 8.568545 7.885444 5.879260 9.150032 8.985355 7.504298 6.354941 6.751378 6.732744 7.565871 4.662217 5.237388 5.125784 1.454250 2.607311 9.075488 8.940157 0.000000 7.921937 8.049579 8.573651 6.954370 8.507072 7.182911 8.925095 8.048178 5.973760 9.262872 8.990459 7.352513 6.384499 7.216712 7.346261 7.976765 5.145485 5.767460 5.445636 2.099443 3.155528 9.321205 9.055568 1.098047 0.000000 7.866785 8.234351 8.984219 7.312252 9.057733 7.803795 8.939582 8.055828 6.265354 9.714243 9.711655 8.157455 7.072612 7.202984 7.074513 8.166043 5.148144 5.254636 5.965209 2.099897 3.156190 9.804739 9.293192 1.097957 1.788863 0.000000 8.108900 8.690510 8.650547 7.593122 8.892755 7.758864 9.128166 8.726128 6.659893 9.703881 9.428963 8.136029 6.850385 7.177259 7.101345 7.853234 5.127088 5.965695 5.231611 2.097922 3.151465 9.320582 9.677028 1.098046 1.787243 1.789536 0.000000 3.627884 5.446883 2.401237 4.848544 3.833603 4.389749 3.769981 6.133474 5.142302 4.440775 4.455877 5.415923 3.993059 2.449989 2.608428 1.387399 3.674606 5.329781 3.206642 6.464886 5.416134 2.603980 5.632508 7.827677 8.350689 8.447600 7.934174 0.000000 4.070786 6.088414 3.728663 5.514990 5.049655 5.342735 4.451649 6.574434 5.567648 5.606112 5.777088 6.404945 4.847056 2.808251 2.386416 2.472917 3.580659 5.038000 3.476501 6.071392 5.092999 4.047367 6.439948 7.375402 8.059830 7.889809 7.397157 1.446686 0.000000 4.205065 6.086351 4.115085 5.353364 5.267946 5.247605 4.814527 6.504640 5.200905 5.927461 6.007951 6.268325 4.593914 2.825387 2.389403 2.836817 2.887571 4.514571 2.815606 5.037387 4.118662 4.566944 6.604898 6.304371 7.017778 6.827843 6.298300 2.132489 1.106424 0.000000 3.783606 5.924621 4.117945 5.573158 5.346730 5.655208 4.147565 6.278679 5.629251 5.710049 6.194158 6.754542 5.321566 2.786542 2.039281 2.823540 3.809276 4.746607 4.288456 6.419752 5.414267 4.552830 6.263984 7.744976 8.484059 8.127535 7.849587 2.125043 1.102592 1.793536 0.000000 5.128890 7.153010 4.478222 6.572229 5.895145 6.294382 5.422440 7.658799 6.637745 6.474229 6.516311 7.330391 5.753471 3.891694 3.457039 3.362292 4.569756 6.063253 4.132552 6.780915 5.891673 4.569385 7.452289 7.996190 8.714971 8.531702 7.882652 2.077026 1.097564 1.783614 1.762380 0.000000 4.874397 6.471408 2.796150 5.777891 4.251943 4.987221 4.871035 7.277058 6.146112 4.976447 4.541705 5.872102 4.516059 3.747504 4.037092 2.418070 4.754717 6.645007 3.584517 7.252974 6.290312 2.428620 6.543994 8.532254 8.981011 9.269079 8.520188 1.444046 2.475901 3.077313 3.334693 2.525387 0.000000 5.705566 7.426493 3.877138 6.711231 5.333274 5.980896 5.777589 8.171642 6.975811 6.059181 5.620376 6.871435 5.415674 4.486040 4.559220 3.326626 5.274563 7.181841 4.007911 7.501251 6.619590 3.511310 7.554989 8.701127 9.224805 9.431675 8.559373 2.085689 2.503850 3.075472 3.424704 2.085554 1.097366 0.000000 5.178131 6.686147 2.844392 6.145188 4.267558 5.294242 4.936252 7.547599 6.675390 4.843358 4.432475 6.127334 5.015899 4.285838 4.638502 2.844701 5.596397 7.339801 4.546467 8.253452 7.255280 2.151632 6.576669 9.559998 9.975898 10.290427 9.586932 2.126253 3.272780 4.043952 3.923004 3.265192 1.104474 1.776076 0.000000 5.092387 6.416089 2.725177 5.549339 3.974328 4.560587 5.159144 7.282935 5.889694 4.871087 4.094003 5.321692 3.961694 3.940776 4.430925 2.635297 4.622165 6.716633 3.028178 6.883589 5.981095 2.335944 6.532158 8.110450 8.448031 8.934493 8.094745 2.101550 3.157988 3.441731 4.111172 3.325531 1.105595 1.789913 1.790668 0.000000 1.091577 2.367486 4.057177 2.722209 4.055064 3.795829 1.878869 2.300217 2.838553 3.878460 5.149927 4.690308 4.130405 2.154733 2.247645 3.440383 3.240304 2.480730 5.085929 6.042185 4.972908 5.083396 2.962735 7.427979 7.874591 7.613859 8.073373 4.427682 4.576515 4.607150 4.100109 5.636030 5.768281 6.507193 6.127204 6.036107 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:2,1,29,33,4,14,6,5,3,16,28;24,20,21;18;19;17/E:(3,4);;;;/CRV:1.3,2.3,5.3,6.3,9.3,10.3;2.2,3.1;;;/rA:37C3C3C3C3CCHHHHHHHCHC3PdClClC2N2HHCHHHNCHHHCHHHH/rB:;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s14;s17;s17;;s17s20;s3;s2;s20;s24;s24;s24;s16;s28;s29;s29;s29;s28;s33;s33;s33;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4170010 0.2648709 0.2125229 1 -1625.03359591 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= 1.78D+02 4.00D+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= 2.99D+01 1.10D+00. 111 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 1.67D+00 2.34D-01. 111 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 2.00D-02 1.19D-02. 111 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 9.14D-05 9.85D-04. 111 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 3.58D-07 6.08D-05. 78 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 1.13D-09 2.57D-06. 8 vectors produced by pass 7 Test12= 2.24D-14 1.00D-09 XBig12= 3.13D-12 1.82D-07. 3 vectors produced by pass 8 Test12= 2.24D-14 1.00D-09 XBig12= 8.61D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 8.22D-15 Solved reduced A of dimension 755 with 114 vectors. Isotropic polarizability for W= 0.000000 209.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT13854.800S 2022-11-19T17:39:15.000 -100.24031 -100.23252 -14.14942 -14.09160 -10.13302 -10.13267 -10.12031 -10.11046 -10.09971 -10.07257 -10.06172 -10.05983 -10.05914 -10.05693 -10.05488 -10.00928 -9.08453 -9.07619 -7.10839 -7.10074 -7.10071 -7.10057 -7.09226 -7.09155 -3.40067 -2.13669 -2.13012 -2.09835 -0.97679 -0.95930 -0.88889 -0.83081 -0.82478 -0.80838 -0.75126 -0.74657 -0.73703 -0.72755 -0.71079 -0.64917 -0.63326 -0.60326 -0.57689 -0.56845 -0.54364 -0.53578 -0.52250 -0.52225 -0.51800 -0.50377 -0.49658 -0.48865 -0.48224 -0.47488 -0.45003 -0.44490 -0.42528 -0.42074 -0.41787 -0.41662 -0.41049 -0.40133 -0.39715 -0.39135 -0.37768 -0.37394 -0.35552 -0.34719 -0.33447 -0.32590 -0.29987 -0.29392 -0.29122 -0.28443 -0.27880 -0.26160 -0.25005 -0.24461 -0.19810 -0.05689 -0.01407 0.00936 0.03051 0.03914 0.07005 0.07549 0.08854 0.09264 0.10590 0.11526 0.12961 0.13611 0.14314 0.15224 0.15429 0.15763 0.16284 0.17028 0.17283 0.18573 0.19664 0.20186 0.20494 0.20661 0.20773 0.21239 0.22334 0.23169 0.23853 0.24972 0.25678 0.26689 0.26929 0.28312 0.28865 0.30154 0.32084 0.33263 0.34204 0.36600 0.37265 0.38914 0.41349 0.42446 0.43279 0.44458 0.44944 0.45335 0.45729 0.47444 0.47835 0.49180 0.49876 0.50001 0.51311 0.52546 0.52752 0.52893 0.53575 0.55430 0.56393 0.56940 0.57902 0.58517 0.59629 0.60291 0.61705 0.62387 0.62841 0.63798 0.64570 0.65207 0.65754 0.65927 0.65965 0.66377 0.66797 0.67657 0.68983 0.69661 0.69734 0.69830 0.70711 0.71038 0.71269 0.71591 0.71908 0.72226 0.72931 0.74072 0.74699 0.75436 0.75878 0.76803 0.77187 0.77734 0.79039 0.79752 0.80824 0.81572 0.81950 0.82641 0.82881 0.84015 0.85602 0.86938 0.87670 0.88451 0.89415 0.89820 0.90291 0.91158 0.91899 0.92112 0.93863 0.95127 0.96545 0.97557 0.97888 0.99815 1.00925 1.02563 1.03773 1.04405 1.06406 1.06721 1.08469 1.09686 1.10468 1.11948 1.13224 1.15348 1.16664 1.17462 1.18453 1.20091 1.21272 1.23310 1.25380 1.25477 1.27092 1.29961 1.30714 1.31646 1.33208 1.34287 1.36478 1.37815 1.40396 1.40684 1.45020 1.48130 1.49240 1.49518 1.50690 1.53417 1.53742 1.54519 1.54920 1.56094 1.56890 1.58198 1.59062 1.59850 1.60193 1.60636 1.61687 1.62861 1.64619 1.66639 1.67761 1.70462 1.70800 1.72161 1.72704 1.73846 1.75137 1.75206 1.75554 1.76000 1.78385 1.79124 1.81103 1.81551 1.82149 1.83868 1.84913 1.85260 1.85650 1.86277 1.87341 1.87525 1.89986 1.91171 1.92322 1.93612 1.94307 1.95583 1.96910 1.97832 1.98318 1.99232 2.00505 2.01208 2.01929 2.03955 2.04563 2.06273 2.07868 2.10512 2.11889 2.12991 2.13191 2.14137 2.17707 2.19165 2.20220 2.21226 2.21670 2.22171 2.23172 2.25495 2.25753 2.27129 2.28247 2.30464 2.32448 2.33049 2.34520 2.35208 2.36582 2.36982 2.37170 2.38059 2.38820 2.39620 2.40645 2.41604 2.42202 2.42763 2.43426 2.44686 2.46286 2.48176 2.49902 2.52299 2.55973 2.56929 2.58100 2.59795 2.62125 2.64841 2.65804 2.67604 2.69615 2.70948 2.73326 2.74975 2.75175 2.78464 2.80794 2.81918 2.84656 2.85740 2.86557 2.87785 2.88584 2.90410 2.91343 2.92196 2.92784 2.93505 2.97550 2.97928 2.98516 2.98857 3.01643 3.04721 3.15611 3.24865 3.30482 3.40513 51.41061 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 Pd Cl Cl C N H H C H H H N C H H H C H H H H 0.056103 0.039131 -0.177029 -0.122079 0.059038 0.106285 0.072408 0.061683 0.079356 -0.014863 0.002528 0.036435 0.052085 -0.154251 0.039617 0.182236 -0.106134 -0.336044 -0.288016 -0.275365 0.205179 -0.040812 0.053103 0.086184 0.080167 0.082343 0.083397 -0.306678 0.119252 0.036614 0.015687 0.011629 0.132205 0.006832 0.011178 0.018650 0.091946 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 16 17 18 19 20 21 24 28 29 33 C C C C C C C C Pd Cl Cl C N C N C C 0.220457 0.153918 -0.217841 -0.042723 0.046702 0.194804 -0.114634 0.182236 -0.106134 -0.336044 -0.288016 -0.275365 0.205179 0.332092 -0.306678 0.183182 0.168865 -0.00000 242.952 -14.978 217.282 8.069 -2.096 168.580 292.252 -20.804 289.225 10.670 5.539 247.966 -331.9497 -5.7152 -2.8862 -0.0022 -0.0012 -0.0012 9.9219 10.3345 32.4833 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 -331.9497 10.0410 32.4508 35.1029 54.0182 60.8962 76.8636 100.5544 107.2978 122.6104 137.2423 163.8633 168.4557 182.6911 188.9254 204.4297 218.0912 236.0599 243.9852 265.2990 267.2065 293.4542 304.6556 316.7513 324.2060 336.7980 369.2998 404.5140 428.0372 445.2359 452.6877 463.8662 512.0352 535.6515 607.9978 663.5066 690.1438 720.8980 744.0394 786.9758 835.3217 892.7025 910.4419 952.6328 961.9083 976.6552 982.8502 993.5054 1024.1333 1025.0566 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