Gaussian 16 GINC-IRENE3272 ZOUBRITL Me_Me-TS1 init DZ ES64L-G16RevC.01 23-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=10,ModRedundant) Pop=(Regular,Orbitals=20) 144.92469999999997 0 1 AuxInfo=1/0/N:23,27,12,16,2,4,3,7,5,9,11,20;21;22/E:(1,2)(3,4);;/CRV:5.3,6.3,7.3,8.3,9.3,10.3;;/rA:30nHC3C3C3C3HC3HC3HBCHHHCHHHNH0H0CHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;;;s11;s23;s23;s23;s11;s27;s27;s27;/rC:.3167,.5109,.4482;1.3878,.3747,.347;2.2141,1.472,.1504;1.9429,-.8974,.4266;3.6005,1.3434,.0001;1.7742,2.4641,.109;3.3182,-1.0512,.3189;1.3107,-1.7647,.5826;4.1438,.0528,.1058;3.7546,-2.0413,.3987;4.4488,2.6651,-.3032;6.0497,-.5837,-1.2579;5.6722,.0575,-2.0532;7.1417,-.5378,-1.2763;5.7408,-1.623,-1.4564;6.1388,-.8737,1.1388;5.9165,-1.9507,1.0841;7.2256,-.7557,1.1301;5.7572,-.4882,2.0864;5.5729,-.1082,.036;5.8513,2.4714,.7365;5.8744,1.7429,.4727;5.2599,2.8043,-1.7333;5.184,3.8102,-2.0899;6.2898,2.5551,-1.5849;4.8317,2.1377,-2.4525;3.9776,4.0008,.5432;4.7724,4.7171,.5505;3.1143,4.4306,.0796;3.7405,3.7208,1.5483; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_Me-TS1.log NProcShared=64 Mem=60GB Chk=Me_Me-TS1_init_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_Me-TS1 init DZ Add virtual bond connecting atoms H21 and B11 Dist= 3.32D+00. Add virtual bond connecting atoms H22 and B11 Dist= 3.53D+00. The following ModRedundant input section has been read: B 20 22 F B 21 22 F B 11 21 F 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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 12 12 16 16 16 16 20 21 23 23 23 27 27 27 2 3 4 5 6 7 8 9 11 9 10 20 21 22 23 27 13 14 15 20 17 18 19 20 22 22 24 25 26 28 29 30 1.0845 1.3876 1.3902 1.4004 1.0861 1.3881 1.0846 1.4043 1.5995 1.3949 1.085 1.4398 1.7566 1.8667 1.65 1.65 1.0891 1.0931 1.1022 1.4587 1.101 1.0933 1.0918 1.4569 1.9256 0.7751 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 21 21 22 22 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 12 11 11 11 24 24 25 11 11 11 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 22 23 27 23 27 23 27 27 14 15 20 15 20 20 18 19 20 19 20 20 12 16 16 24 25 26 25 26 26 28 29 30 29 30 30 120.1334 120.2627 119.6008 122.145 119.1224 118.7324 119.5093 120.4761 120.0112 117.3472 118.0014 124.6428 120.7045 119.5942 119.701 120.6515 118.8907 120.4246 102.7152 85.298 119.6538 114.8481 97.46 90.7818 91.5177 113.8784 121.1094 108.0135 109.059 110.0334 108.4517 109.1271 112.0585 107.8137 108.5396 113.4504 108.4397 108.8641 109.6096 113.8183 114.0513 111.9154 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 7 7 5 5 5 21 21 21 22 22 22 27 27 27 5 5 5 21 21 21 22 22 22 23 23 23 13 13 14 14 15 15 17 17 18 18 19 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 20 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 22 23 27 21 22 23 27 5 20 5 20 12 16 12 16 24 25 26 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 28 29 30 9 16 9 16 9 16 9 12 9 12 9 12 -179.3084 0.5558 1.3385 -178.7973 -178.8451 0.4868 0.5071 179.8391 -2.3419 176.6414 177.7934 -3.2233 -1.2612 178.9086 179.4037 -0.4265 1.5557 -176.3594 -177.3533 4.7317 137.3724 154.6601 -116.2708 40.4859 -43.7252 -26.4375 62.6316 -140.6117 0.2007 178.0837 -179.9693 -2.0863 -101.8284 128.0969 80.2517 -49.823 141.0904 -98.9096 21.0904 -109.6417 10.3584 130.3583 -133.4566 -13.4566 106.5434 -14.1851 105.8149 -134.1851 160.3624 -79.6376 40.3624 55.9499 175.9499 -64.0501 64.2655 -175.7345 -55.7345 -43.2507 76.7493 -163.2507 53.3734 -175.495 171.7229 -57.1455 -68.1453 62.9863 72.5772 -58.4357 -167.3827 61.6044 -48.921 -179.9339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 23 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00220 0.00531 0.00575 0.00916 0.01015 0.01644 0.02021 0.02144 0.02176 0.02195 0.02221 0.02232 0.02240 0.02333 0.02800 0.03446 0.03537 0.03777 0.04029 0.04485 0.04889 0.05621 0.07017 0.07170 0.07226 0.07639 0.07688 0.08987 0.13130 0.13555 0.15366 0.15820 0.15894 0.15987 0.15995 0.15999 0.16002 0.16009 0.16025 0.16029 0.16040 0.16088 0.16211 0.16239 0.18081 0.19075 0.20283 0.20759 0.21833 0.22023 0.22789 0.23933 0.24528 0.25242 0.26523 0.33436 0.33587 0.34442 0.34453 0.34601 0.34959 0.35282 0.35429 0.35450 0.35455 0.36818 0.37100 0.37202 0.37230 0.37270 0.37479 0.38239 0.39310 0.40428 0.41390 0.42958 0.45676 0.46908 0.47232 0.47717 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 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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 2.05201 2.62916 2.63026 2.65250 2.05482 2.62707 2.05174 2.65543 3.01579 2.63886 2.05383 2.72935 3.31943 3.56538 3.00993 3.01599 2.06323 2.06846 2.08420 2.75648 2.08242 2.06851 2.06548 2.75574 3.63888 1.46480 2.06949 2.06670 2.07668 2.06903 2.07787 2.06805 2.09534 2.09807 2.08974 2.13222 2.07136 2.07960 2.08435 2.10277 2.09606 2.04217 2.06351 2.17686 2.10375 2.09066 2.08875 2.11395 2.06717 2.10195 1.84140 1.52764 2.06738 2.04865 1.74081 1.55912 1.65375 1.95968 2.06067 1.89596 1.88760 1.91361 1.88956 1.90999 1.96575 1.88376 1.89210 1.98004 1.89325 1.90289 1.90993 1.96960 1.98152 1.95150 1.97478 1.98856 1.86826 1.89531 1.86812 1.86141 1.97569 1.87062 1.99051 1.85296 1.90122 1.86408 -3.13365 0.00713 0.01733 -3.12508 -3.13525 0.00317 -0.00306 3.13536 -0.01576 3.08900 3.12665 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2.62707 2.05174 2.65542 3.01578 2.63886 2.05383 2.72936 3.31943 3.56513 3.00994 3.01600 2.06323 2.06846 2.08420 2.75648 2.08242 2.06851 2.06548 2.75574 3.63888 1.46480 2.06948 2.06670 2.07667 2.06903 2.07787 2.06805 2.09534 2.09807 2.08974 2.13222 2.07137 2.07960 2.08436 2.10276 2.09606 2.04218 2.06352 2.17684 2.10374 2.09067 2.08875 2.11395 2.06716 2.10197 1.84134 1.52762 2.06743 2.04863 1.74089 1.55911 1.65375 1.95973 2.06062 1.89596 1.88761 1.91360 1.88955 1.90999 1.96576 1.88377 1.89210 1.98004 1.89325 1.90289 1.90993 1.96961 1.98151 1.95149 1.97476 1.98854 1.86830 1.89529 1.86814 1.86140 1.97568 1.87061 1.99054 1.85295 1.90122 1.86409 -3.13366 0.00713 0.01731 -3.12508 -3.13524 0.00318 -0.00304 3.13538 -0.01575 3.08900 3.12664 -0.05179 -0.01196 3.13676 3.13280 -0.00167 0.00042 -3.12519 -3.10167 0.05590 2.49522 2.78192 -1.85949 0.79408 -0.68631 -0.39961 1.24216 -2.38745 0.01332 3.13862 -3.13538 -0.01008 -1.91078 2.12867 1.24668 -0.99706 -2.97337 -0.79716 1.25613 -0.98942 1.18680 -3.04310 -1.40678 0.76943 2.82273 0.65960 2.83581 -1.39408 2.87272 -1.37341 0.68591 1.00254 3.03960 -1.18427 1.14154 -3.10459 -1.04527 -0.75495 1.28210 -2.94177 0.87314 3.13236 2.95101 -1.07295 -1.22954 1.02968 1.20274 -1.05025 -2.98076 1.04944 -0.91260 3.11760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000668 0.000121 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.270778e-09 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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 12 12 16 16 16 16 20 21 23 23 23 27 27 27 2 3 4 5 6 7 8 9 11 9 10 20 21 22 23 27 13 14 15 20 17 18 19 20 22 22 24 25 26 28 29 30 1.0859 1.3913 1.3919 1.4036 1.0874 1.3902 1.0857 1.4052 1.5959 1.3964 1.0868 1.4443 1.7566 1.8867 1.5928 1.596 1.0918 1.0946 1.1029 1.4587 1.102 1.0946 1.093 1.4583 1.9256 0.7751 1.0951 1.0937 1.0989 1.0949 1.0996 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0027|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 21 21 22 22 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 12 11 11 11 24 24 25 11 11 11 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 22 23 27 23 27 23 27 27 14 15 20 15 20 20 18 19 20 19 20 20 12 16 16 24 25 26 25 26 26 28 29 30 29 30 30 120.0541 120.2104 119.7333 122.1674 118.6804 119.1521 119.4247 120.4797 120.0954 117.0078 118.2302 124.7249 120.5359 119.7862 119.6766 121.1202 118.4403 120.4331 105.5043 87.527 118.4524 117.3787 99.7408 89.3307 94.7528 112.2812 118.0674 108.6307 108.1516 109.6418 108.2638 109.4345 112.629 107.9316 108.4096 113.4479 108.4753 109.0275 109.431 112.85 113.5329 111.8125 113.1464 113.9363 107.0434 108.5931 107.0353 106.6509 113.1986 107.1789 114.048 106.1668 108.932 106.8041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 7 7 5 5 5 21 21 21 22 22 22 27 27 27 5 5 5 21 21 21 22 22 22 23 23 23 13 13 14 14 15 15 17 17 18 18 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 22 23 27 21 22 23 27 5 20 5 20 12 16 12 16 24 25 26 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 28 29 30 9 16 9 16 9 16 9 12 9 12 9 -179.545 0.4085 0.9927 -179.0538 -179.6365 0.1817 -0.1751 179.6431 -0.9027 176.9866 179.1439 -2.9667 -0.6847 179.7236 179.4964 -0.0953 0.0235 -179.0604 -177.7139 3.2022 142.9739 159.3955 -106.5374 45.5037 -39.3141 -22.8925 71.1746 -136.7844 0.7641 179.8299 -179.6438 -0.578 -109.475 121.9673 71.4345 -57.1231 -170.3477 -45.6567 71.9877 -56.6755 68.0155 -174.3401 -80.5878 44.1031 161.7475 37.8042 162.4952 -79.8604 164.6011 -78.6831 39.3066 57.4435 174.1593 -67.851 65.4123 -177.8719 -59.8822 -43.2483 73.4675 -168.5428 50.0267 179.4719 169.0802 -61.4746 -70.4473 58.9979 68.9146 -60.1727 -170.7827 60.13 -52.2856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.92469999999997 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H 1S 2S 3PX 3PY 3PZ 20 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ 0.53314 0.32976 0.00743 0.00192 0.00266 1.99654 0.67800 0.74242 0.75707 0.56148 0.48982 0.24793 0.17613 0.43034 0.00283 0.00237 0.00639 0.01319 0.01023 1.99656 0.67703 0.75330 0.74178 0.55781 0.51977 0.20513 0.26609 0.44058 0.00283 0.00564 0.00290 0.01116 0.01345 1.99652 0.67785 0.75118 0.74783 0.56260 0.50281 0.21018 0.23585 0.43024 0.00272 0.00526 0.00382 0.01054 0.01286 1.99694 0.67646 0.75598 0.76708 0.53543 0.52641 0.13060 0.13324 0.38097 0.00257 0.00525 0.00449 0.01046 0.00855 0.53342 0.34236 0.00280 0.00666 0.00265 1.99654 0.67677 0.75733 0.74065 0.56994 0.48289 0.18575 0.23166 0.43714 0.00284 0.00595 0.00301 0.01021 0.01200 0.53301 0.32722 0.00376 0.00555 0.00274 1.99666 0.67695 0.66945 0.76881 0.59388 0.43041 0.10544 0.15610 0.40985 0.00381 0.00653 0.00672 0.01891 0.02037 0.53092 0.33892 0.00293 0.00657 0.00274 1.99683 0.53908 0.29615 0.58912 0.51169 0.39806 0.12911 0.14312 0.15360 0.01228 0.01106 0.01290 0.00927 0.01253 1.99638 0.65801 0.72105 0.70410 0.65679 0.55795 0.33322 0.30807 0.22085 0.01178 0.00726 0.01066 0.01308 0.00306 0.52837 0.32078 0.00301 0.00322 0.00477 0.52959 0.32824 0.00687 0.00221 0.00170 0.52772 0.35598 0.00238 0.00672 0.00167 1.99636 0.65655 0.71380 0.70436 0.66505 0.55834 0.32427 0.30987 0.23450 0.01136 0.00683 0.01078 0.01360 0.00322 0.52784 0.35188 0.00238 0.00669 0.00177 0.52917 0.32746 0.00687 0.00218 0.00170 0.52809 0.32053 0.00259 0.00311 0.00510 1.99719 0.75313 0.78266 0.97156 0.74237 0.85751 0.39191 0.61711 0.33852 0.00888 0.00834 0.00987 0.00857 0.00459 0.53215 0.45632 0.00085 0.00598 0.00168 0.47811 0.41561 0.00077 0.01144 0.00131 1.99668 0.64493 0.69279 0.69242 0.73307 0.61664 0.35050 0.34314 0.36157 0.00322 0.00563 0.00318 0.00252 0.00796 0.52265 0.35481 0.00406 0.00491 0.00291 0.52202 0.35698 0.00333 0.00539 0.00348 0.51698 0.35047 0.00482 0.00265 0.00486 1.99660 0.64173 0.68910 0.72416 0.70456 0.63472 0.35939 0.36582 0.35035 0.00731 0.00366 0.00249 0.00216 0.00697 0.52171 0.35112 0.00462 0.00485 0.00244 0.51678 0.34926 0.00526 0.00379 0.00337 0.52180 0.34931 0.00257 0.00297 0.00630 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 H C C C C H C H C H B C H H H C H H H N H H C H H H C H H H 0.125091 -0.114756 -0.194032 -0.150264 0.065567 0.112111 -0.112669 0.127718 0.136102 0.117927 0.185213 -0.202259 0.139843 0.131385 0.105520 -0.208908 0.109439 0.132618 0.140579 -0.492206 0.003010 0.092758 -0.454270 0.110657 0.108797 0.120219 -0.489045 0.115271 0.121541 0.117044 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 41 42 43 44 45 46 47 48 49 50 O O O O O V V V V V -0.380318 -0.369033 -0.319180 -0.311060 -0.301778 0.064471 0.071758 0.118977 0.167069 0.175164 1.168531 1.380024 1.183687 1.210919 1.640870 1.290277 1.345894 1.073858 0.938032 0.942942 4.680743131740D+02 0.8324 -1.7380 0.2492 1.9432 -62.4883 -75.5098 -77.2080 -9.0188 1.7048 -0.3343 9.2471 -3.7744 -5.4727 -9.0188 1.7048 -0.3343 -827.2552 -203.4751 8.9916 -319.1785 -109.3685 15.2867 -313.5704 -66.6883 2.8632 2.9521 -8184.6684 -1831.8074 -429.4459 -1021.3586 177.8436 -835.3443 59.7676 110.2074 81.7767 -1834.7165 -1560.4066 -386.6484 53.5298 42.7240 -279.9746 0 -471.3424783 4.212E-9 5.172E-4 6.8749602,-2.8061626,-4.0687976,-6.7052646,1.267493,-0.2485751 C01 [X(C10H18B1N1)] 0.3275089 -0.6837999 0.0980323 0.000000061 0.000001152 0.000003389 0.000000614 0.000001786 0.000002796 -0.000001955 0.000002207 0.000000073 0.000000515 0.000001495 0.000002524 0.000003609 -0.000002490 0.000002692 0.000000408 0.000000549 0.000001329 0.000000457 -0.000000590 0.000001866 -0.000000514 0.000001373 0.000003668 -0.000004320 -0.000000234 0.000002253 -0.000000173 0.000000897 0.000002541 -0.002270719 0.000275318 -0.001490995 -0.000002683 -0.000001558 0.000001963 -0.000001373 -0.000002726 0.000001206 -0.000000821 -0.000001878 -0.000001033 -0.000000551 -0.000001644 0.000000394 0.000000997 -0.000000879 -0.000000349 -0.000000367 0.000000942 0.000000992 0.000000079 0.000000156 -0.000001167 0.000001019 0.000001529 -0.000000292 -0.000382973 -0.002013013 -0.000442220 0.002285291 -0.000357206 0.001466762 0.000376142 0.002091855 0.000458018 -0.000010337 0.000013886 -0.000005190 -0.000001257 -0.000004697 -0.000001765 0.000000391 -0.000003489 -0.000000061 0.000003407 -0.000004252 -0.000000141 -0.000000156 -0.000000639 0.000001755 0.000000228 -0.000001153 -0.000003091 0.000002067 0.000000039 -0.000004427 0.000002911 0.000003265 -0.000003491 144.92469999999997 AuxInfo=1/0/N:23,27,12,16,2,4,3,7,5,9,11,20;21;22/E:(1,2)(3,4);;/CRV:5.3,6.3,7.3,8.3,9.3,10.3;;/rA:30nHC3C3C3C3HC3HC3HBCHHHCHHHNH0H0CHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;;;s11;s23;s23;s23;s11;s27;s27;s27;/rC:.3198,.4458,.2864;1.3977,.3251,.2337;2.2165,1.4387,.0754;1.9665,-.9411,.3353;3.6138,1.3332,-.0074;1.755,2.4213,.0135;3.3487,-1.0759,.2733;1.3392,-1.8178,.4648;4.1636,.0442,.0963;3.7994,-2.0614,.3565;4.4575,2.6637,-.262;6.0551,-.7267,-1.199;5.5997,-.2257,-2.0555;7.1428,-.632,-1.2762;5.7969,-1.7977,-1.2501;6.1712,-.7401,1.2138;5.91,-1.8071,1.3017;7.2621,-.6629,1.1683;5.8247,-.2247,2.1132;5.5996,-.0979,.0359;5.9197,2.4826,.6944;5.9531,1.7516,.4387;5.1027,2.8894,-1.7007;5.7964,3.7362,-1.7333;5.6096,2.0078,-2.103;4.2791,3.1212,-2.3903;4.0755,3.9513,.6001;4.8445,4.7303,.5758;3.1778,4.3929,.1439;3.8253,3.7318,1.6426; Gaussian 16 GINC-IRENE3272 ZOUBRITL Me_Me-TS1 prefreq DZ ES64L-G16RevC.01 23-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP Freq # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Pop=(Regular,Orbitals=20) Guess=TCheck Geom=(Check,ReadOptimize) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.92469999999997 AuxInfo=1/0/N:23,27,12,16,2,4,3,7,5,9,11,20;21;22/E:(1,2)(3,4);;/CRV:5.3,6.3,7.3,8.3,9.3,10.3;;/rA:30nHC3C3C3C3HC3HC3HBCHHHCHHHNH0H0CHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;;;s11;s23;s23;s23;s11;s27;s27;s27;/rC:.3198,.4458,.2864;1.3977,.3251,.2337;2.2165,1.4387,.0754;1.9665,-.9411,.3353;3.6138,1.3332,-.0074;1.755,2.4213,.0135;3.3487,-1.0759,.2733;1.3392,-1.8178,.4648;4.1636,.0442,.0963;3.7994,-2.0614,.3565;4.4575,2.6637,-.262;6.0551,-.7267,-1.199;5.5997,-.2257,-2.0555;7.1428,-.632,-1.2762;5.7969,-1.7977,-1.2501;6.1712,-.7401,1.2138;5.91,-1.8071,1.3017;7.2621,-.6629,1.1683;5.8247,-.2247,2.1132;5.5996,-.0979,.0359;5.9197,2.4826,.6944;5.9531,1.7516,.4387;5.1027,2.8894,-1.7007;5.7964,3.7362,-1.7333;5.6096,2.0078,-2.103;4.2791,3.1212,-2.3903;4.0755,3.9513,.6001;4.8445,4.7303,.5758;3.1778,4.3929,.1439;3.8253,3.7318,1.6426; NProcShared=64 Mem=60GB OldChk=Me_Me-TS1_init_DZ.chk Chk=Me_Me-TS1_prefreq_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,10=4,29=6002,30=1,38=1/1,3 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 6/28=1,96=20/1 7/8=1,10=1,25=1,30=1/1,2,3,16 1/6=300,10=4,30=1/3 99//99 Me_Me-TS1 prefreq DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Me-TS1_prefreq_DZ.chk" 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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 12 12 16 16 16 16 21 23 23 23 27 27 27 2 3 4 5 6 7 8 9 11 9 10 20 21 22 23 27 13 14 15 20 17 18 19 20 22 24 25 26 28 29 30 1.0859 1.3913 1.3919 1.4036 1.0874 1.3902 1.0857 1.4052 1.5959 1.3964 1.0868 1.4443 1.7566 1.8867 1.5928 1.596 1.0918 1.0946 1.1029 1.4587 1.102 1.0946 1.093 1.4583 0.7751 1.0951 1.0937 1.0989 1.0949 1.0996 1.0944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 21 21 22 22 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 12 11 11 11 24 24 25 11 11 11 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 22 23 27 23 27 23 27 27 14 15 20 15 20 20 18 19 20 19 20 20 12 16 16 24 25 26 25 26 26 28 29 30 29 30 30 120.0541 120.2104 119.7333 122.1674 118.6804 119.1521 119.4247 120.4797 120.0954 117.0078 118.2302 124.7249 120.5359 119.7862 119.6766 121.1202 118.4403 120.4331 105.5043 87.527 118.4524 117.3787 99.7408 89.3307 94.7528 112.2812 118.0674 108.6307 108.1516 109.6418 108.2638 109.4345 112.629 107.9316 108.4096 113.4479 108.4753 109.0275 109.431 112.85 113.5329 111.8125 113.1464 113.9363 107.0434 108.5931 107.0353 106.6509 113.1986 107.1789 114.048 106.1668 108.932 106.8041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 7 7 5 5 5 21 21 21 22 22 22 27 27 27 5 5 5 21 21 21 22 22 22 23 23 23 13 13 14 14 15 15 17 17 18 18 19 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 20 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 22 23 27 21 22 23 27 5 20 5 20 12 16 12 16 24 25 26 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 28 29 30 9 16 9 16 9 16 9 12 9 12 9 12 -179.545 0.4085 0.9927 -179.0538 -179.6365 0.1817 -0.1751 179.6431 -0.9027 176.9866 179.1439 -2.9667 -0.6847 179.7236 179.4964 -0.0953 0.0235 -179.0604 -177.7139 3.2022 142.9739 159.3955 -106.5374 45.5037 -39.3141 -22.8925 71.1746 -136.7844 0.7641 179.8299 -179.6438 -0.578 -109.475 121.9673 71.4345 -57.1231 -170.3477 -45.6567 71.9877 -56.6755 68.0155 -174.3401 -80.5878 44.1031 161.7475 37.8042 162.4952 -79.8604 164.6011 -78.6831 39.3066 57.4435 174.1593 -67.851 65.4123 -177.8719 -59.8822 -43.2483 73.4675 -168.5428 50.0267 179.4719 169.0802 -61.4746 -70.4473 58.9979 68.9146 -60.1727 -170.7827 60.13 -52.2856 178.6271 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00421 0.00087 0.00137 0.00286 0.00384 0.00420 0.00602 0.01659 0.01724 0.01797 0.02028 0.02171 0.02266 0.02381 0.02468 0.02551 0.02625 0.02737 0.02848 0.02888 0.03099 0.03136 0.03487 0.03583 0.04411 0.06031 0.06293 0.06301 0.06322 0.06361 0.10308 0.10602 0.10881 0.10936 0.11080 0.11222 0.11514 0.11994 0.12402 0.12930 0.12990 0.13544 0.14164 0.15199 0.15685 0.16116 0.17232 0.17622 0.18776 0.18868 0.19194 0.19581 0.20628 0.21201 0.22785 0.23813 0.24451 0.25881 0.27267 0.31771 0.32074 0.33429 0.33651 0.34058 0.34151 0.34282 0.34343 0.34407 0.34704 0.34735 0.34930 0.35273 0.36195 0.36374 0.36615 0.36707 0.37276 0.38044 0.40135 0.43608 0.47485 0.48729 0.52119 0.61027 Angle between NR and scaled steps= 10.47 degrees. Angle between quadratic step and forces= 65.59 degrees. 1 2 3 4 0.03670445 0.00264589 0.00001680 0.00000001 0.00259277 0.00005726 0.00005145 0.00005145 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 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 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 2.05201 2.62916 2.63026 2.65250 2.05482 2.62707 2.05174 2.65543 3.01579 2.63886 2.05383 2.72935 3.31943 3.56538 3.00993 3.01599 2.06323 2.06846 2.08420 2.75648 2.08242 2.06851 2.06548 2.75574 1.46480 2.06949 2.06670 2.07668 2.06903 2.07787 2.06805 2.09534 2.09807 2.08974 2.13222 2.07136 2.07960 2.08435 2.10277 2.09606 2.04217 2.06351 2.17686 2.10375 2.09066 2.08875 2.11395 2.06717 2.10195 1.84140 1.52764 2.06738 2.04865 1.74081 1.55912 1.65375 1.95968 2.06067 1.89596 1.88760 1.91361 1.88956 1.90999 1.96575 1.88376 1.89210 1.98004 1.89325 1.90289 1.90993 1.96960 1.98152 1.95150 1.97478 1.98856 1.86826 1.89531 1.86812 1.86141 1.97569 1.87062 1.99051 1.85296 1.90122 1.86408 -3.13365 0.00713 0.01733 -3.12508 -3.13525 0.00317 -0.00306 3.13536 -0.01576 3.08900 3.12665 -0.05178 -0.01195 3.13677 3.13280 -0.00166 0.00041 -3.12519 -3.10169 0.05589 2.49537 2.78198 -1.85943 0.79419 -0.68616 -0.39955 1.24223 -2.38734 0.01334 3.13862 -3.13538 -0.01009 -1.91070 2.12873 1.24677 -0.99699 -2.97313 -0.79686 1.25642 -0.98917 1.18709 -3.04281 -1.40652 0.76975 2.82303 0.65981 2.83608 -1.39383 2.87283 -1.37328 0.68603 1.00258 3.03965 -1.18422 1.14166 -3.10445 -1.04514 -0.75482 1.28225 -2.94163 0.87313 3.13238 2.95101 -1.07293 -1.22954 1.02971 1.20279 -1.05021 -2.98072 1.04947 -0.91256 3.11763 0.00000 -0.00019 -0.00052 0.00032 -0.00000 -0.00032 -0.00000 0.00218 0.00181 0.00019 -0.00000 -0.00016 0.00278 -0.00021 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00003 0.00089 -0.00045 -0.00045 -0.00010 0.00005 0.00005 -0.00111 -0.00351 0.00462 0.00062 -0.00031 -0.00031 -0.00033 0.00287 -0.00254 0.00080 0.00124 -0.00006 -0.00057 -0.00002 -0.00040 -0.00024 -0.00062 0.00045 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00006 0.00004 -0.00004 0.00007 -0.00005 0.00004 -0.00007 0.00001 0.00017 0.00014 0.00007 0.00004 0.00006 0.00016 -0.00003 0.00008 -0.00018 -0.00045 0.00005 -0.00022 -0.00054 -0.00045 -0.00005 -0.00031 -0.00072 -0.00063 -0.00023 -0.00050 0.00007 0.00039 -0.00004 0.00028 0.00014 0.00014 -0.00014 -0.00014 -0.00069 -0.00069 -0.00069 0.00024 0.00024 0.00024 0.00059 0.00059 0.00059 -0.00014 -0.00014 -0.00014 0.00047 0.00047 0.00047 -0.00013 -0.00013 -0.00013 -0.00040 -0.00041 -0.00040 0.00006 0.00006 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00040 -0.00060 0.00177 -0.00017 -0.00033 0.00006 0.00072 -0.00397 0.00114 -0.00004 -0.00239 0.23157 0.11338 -0.00927 -0.00752 0.00061 0.00030 0.00132 -0.00207 0.00146 0.00030 0.00024 -0.00222 -0.02640 -0.00042 -0.00039 0.00051 -0.00021 0.00009 -0.00030 0.00004 0.00108 -0.00112 0.00144 -0.00210 0.00066 -0.00055 0.00021 0.00035 0.00044 -0.01506 0.01438 0.00328 -0.00099 -0.00231 -0.00347 0.00818 -0.00457 0.00542 0.03173 0.00408 0.00274 -0.00969 -0.02415 -0.01532 -0.04238 0.00675 -0.00109 -0.00129 0.00055 -0.00154 -0.00024 0.00344 -0.00155 -0.00118 0.00251 -0.00120 0.00036 0.00087 -0.00221 0.00060 0.00013 0.00479 -0.00128 -0.00852 0.00255 0.00116 0.00102 0.00085 -0.00425 0.00181 -0.00048 0.00160 0.00011 -0.00059 0.00110 0.00084 0.00252 -0.00289 -0.00058 -0.00432 -0.00201 0.00451 -0.00195 0.00282 -0.00365 0.00231 0.00479 0.00001 0.00249 -0.00650 -0.01632 0.00114 -0.00868 -0.02985 -0.03585 -0.03615 -0.00536 -0.03725 -0.04324 -0.04355 -0.01276 0.00324 0.01337 0.00077 0.01090 -0.00090 0.00036 -0.01065 -0.00940 -0.00062 0.00582 0.00070 0.00123 0.00767 0.00255 0.02759 0.03404 0.02892 -0.03049 -0.02405 -0.02917 -0.00288 -0.00569 -0.00733 0.00356 0.00076 -0.00089 -0.01829 -0.02110 -0.02274 0.02703 0.02422 0.02258 0.00395 0.00298 0.00280 0.00183 0.00293 0.00197 -0.00019 0.00225 -0.00027 0.00218 -0.00100 0.00144 -0.00008 -0.00041 -0.00060 0.00177 -0.00017 -0.00033 0.00006 0.00072 -0.00397 0.00114 -0.00004 -0.00239 0.23155 0.11335 -0.00927 -0.00752 0.00061 0.00030 0.00132 -0.00207 0.00146 0.00030 0.00024 -0.00222 -0.02629 -0.00042 -0.00039 0.00051 -0.00021 0.00009 -0.00030 0.00004 0.00108 -0.00113 0.00144 -0.00210 0.00066 -0.00056 0.00021 0.00035 0.00044 -0.01507 0.01437 0.00328 -0.00099 -0.00231 -0.00348 0.00816 -0.00458 0.00535 0.03195 0.00394 0.00265 -0.00960 -0.02404 -0.01556 -0.04252 0.00651 -0.00109 -0.00129 0.00054 -0.00154 -0.00024 0.00344 -0.00155 -0.00118 0.00251 -0.00120 0.00036 0.00087 -0.00221 0.00059 0.00013 0.00479 -0.00129 -0.00852 0.00254 0.00117 0.00099 0.00085 -0.00425 0.00181 -0.00048 0.00159 0.00011 -0.00058 0.00111 0.00086 0.00255 -0.00288 -0.00058 -0.00433 -0.00202 0.00450 -0.00189 0.00280 -0.00359 0.00229 0.00478 0.00000 0.00249 -0.00650 -0.01635 0.00120 -0.00865 -0.02983 -0.03583 -0.03614 -0.00540 -0.03723 -0.04323 -0.04353 -0.01280 0.00326 0.01335 0.00078 0.01087 -0.00089 0.00037 -0.01067 -0.00941 -0.00061 0.00584 0.00073 0.00114 0.00758 0.00247 0.02770 0.03414 0.02903 -0.03053 -0.02409 -0.02920 -0.00294 -0.00575 -0.00739 0.00352 0.00071 -0.00094 -0.01814 -0.02095 -0.02260 0.02699 0.02418 0.02254 0.00395 0.00298 0.00280 0.00183 0.00293 0.00197 -0.00019 0.00226 -0.00027 0.00218 -0.00100 0.00144 2.05193 2.62876 2.62965 2.65428 2.05465 2.62675 2.05180 2.65615 3.01182 2.64001 2.05380 2.72696 3.55098 3.67873 3.00066 3.00847 2.06384 2.06876 2.08552 2.75441 2.08388 2.06881 2.06573 2.75351 1.43851 2.06906 2.06631 2.07719 2.06882 2.07796 2.06776 2.09538 2.09915 2.08861 2.13366 2.06927 2.08025 2.08380 2.10298 2.09641 2.04261 2.04844 2.19123 2.10703 2.08967 2.08644 2.11046 2.07534 2.09737 1.84675 1.55958 2.07133 2.05130 1.73121 1.53508 1.63819 1.91716 2.06717 1.89487 1.88631 1.91415 1.88802 1.90975 1.96919 1.88221 1.89092 1.98255 1.89205 1.90325 1.91080 1.96739 1.98212 1.95163 1.97957 1.98727 1.85974 1.89785 1.86929 1.86240 1.97653 1.86637 1.99233 1.85248 1.90281 1.86419 -3.13423 0.00824 0.01818 -3.12253 -3.13813 0.00259 -0.00738 3.13334 -0.01125 3.08711 3.12945 -0.05537 -0.00966 3.14155 3.13280 0.00082 -0.00609 -3.14155 -3.10049 0.04724 2.46553 2.74614 -1.89556 0.78879 -0.72339 -0.44278 1.19870 -2.40014 0.01660 -3.13121 -3.13459 0.00079 -1.91159 2.12910 1.23610 -1.00640 -2.97373 -0.79102 1.25715 -0.98803 1.19468 -3.04033 -1.37883 0.80388 2.85206 0.62927 2.81198 -1.42303 2.86989 -1.37903 0.67864 1.00610 3.04036 -1.18516 1.12352 -3.12540 -1.06774 -0.72783 1.30643 -2.91909 0.87708 3.13536 2.95380 -1.07110 -1.22660 1.03167 1.20259 -1.04796 -2.98099 1.05165 -0.91356 3.11907 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.004618 0.000707 0.189120 0.038289 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.118531e-03 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 30 30 30 1.00e+00 60 F 0.000000 1.085878 0.000000 2.151294 1.391292 0.000000 2.153474 1.391873 2.407047 0.000000 3.424022 2.446492 1.403645 2.829055 0.000000 2.457020 2.137791 1.087364 3.384442 2.153966 0.000000 3.389705 2.402320 2.764877 1.390187 2.439855 3.852056 0.000000 2.488984 2.156198 3.395084 1.085733 3.914774 4.283346 2.150618 0.000000 3.869370 2.783533 2.395028 2.419770 1.405193 3.385117 1.396427 3.402932 0.000000 4.289328 3.388054 3.851696 2.148251 3.419121 4.938862 1.086842 2.474527 2.152688 0.000000 4.726554 3.882906 2.576089 4.422272 1.595885 2.727342 3.937049 5.507781 2.660125 4.810624 0.000000 6.039418 4.985023 4.587783 4.372259 3.409281 5.465470 3.100625 5.118405 2.418663 3.047820 3.863260 0.000000 5.814887 4.816749 4.330962 4.407732 3.251018 5.105868 3.348594 5.199868 2.601125 3.525453 3.587477 1.091815 0.000000 7.082161 6.016869 5.512103 5.430189 4.233946 6.325773 4.122266 6.174054 3.349177 3.985915 4.370475 1.094581 1.775878 0.000000 6.114950 5.105031 5.005071 4.233112 4.014127 5.977826 2.972415 4.776196 2.805962 2.576975 4.761766 1.102909 1.777286 1.780782 0.000000 6.041975 4.988198 4.656501 4.300230 3.511512 5.562281 2.993950 5.007021 2.427858 2.847176 4.086638 2.415580 3.358524 2.674990 2.707311 0.000000 6.111999 5.103739 5.067640 4.151531 4.104631 6.066583 2.855238 4.646745 2.816065 2.326562 4.954040 2.727936 3.723979 3.089671 2.554361 1.101972 0.000000 7.085413 6.020118 5.574014 5.368003 4.321756 6.416797 4.035655 6.075319 3.354137 3.821748 4.580156 2.658008 3.653486 2.447569 3.046917 1.094610 1.776306 0.000000 5.838684 4.840776 4.465220 4.308119 3.436864 5.288918 3.200017 5.037282 2.626619 3.249835 3.981588 3.357869 4.174758 3.659365 3.713088 1.093005 1.780382 1.775136 0.000000 5.313635 4.227812 3.715937 3.741688 2.448203 4.596585 2.465614 4.614405 1.444309 2.683078 3.003264 1.458666 2.095336 2.094827 2.140587 1.458273 2.149368 2.089390 2.093254 0.000000 5.972773 5.031467 3.896963 5.242027 2.670404 4.220498 4.410239 6.287047 3.063864 5.025736 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6.194016 4.012944 5.934324 2.273394 5.738038 5.699754 6.210360 6.544549 5.068091 5.928027 5.599150 4.457875 4.516278 2.616572 3.146186 3.676829 3.909231 4.492831 4.104022 1.094367 1.781550 1.761374 0.000000 0.9855715 0.8839820 0.5676036 1 -471.342478276 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1195303681. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.03D-14 1.08D-09 XBig12= 6.83D+01 3.57D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.03D-14 1.08D-09 XBig12= 4.91D+00 4.50D-01. 90 vectors produced by pass 2 Test12= 1.03D-14 1.08D-09 XBig12= 5.82D-02 3.90D-02. 90 vectors produced by pass 3 Test12= 1.03D-14 1.08D-09 XBig12= 4.76D-04 2.22D-03. 90 vectors produced by pass 4 Test12= 1.03D-14 1.08D-09 XBig12= 2.21D-06 1.34D-04. 90 vectors produced by pass 5 Test12= 1.03D-14 1.08D-09 XBig12= 7.82D-09 9.02D-06. 64 vectors produced by pass 6 Test12= 1.03D-14 1.08D-09 XBig12= 3.31D-11 5.04D-07. 6 vectors produced by pass 7 Test12= 1.03D-14 1.08D-09 XBig12= 1.28D-13 2.63D-08. 3 vectors produced by pass 8 Test12= 1.03D-14 1.08D-09 XBig12= 4.51D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 613 with 93 vectors. Isotropic polarizability for W= 0.000000 141.82 Bohr**3. 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0.00340 -0.00407 -0.00093 0.00197 -0.00068 0.00357 0.00105 0.00498 -0.00054 0.00353 0.00561 -0.00209 -0.00047 0.00132 -0.00106 0.00241 0.00009 0.00422 -0.00065 0.00172 0.12564 0.03502 0.00615 0.00702 -0.00109 -0.02156 -0.01173 -0.03561 0.00307 0.02187 0.13366 0.03270 -0.00895 0.03150 -0.00880 -0.02097 0.02494 -0.22460 -0.06016 -0.20765 -0.00141 0.00047 0.00035 -0.00055 0.00063 -0.00050 -0.00031 0.00035 0.00003 -0.00050 0.00627 -0.00346 -0.00036 0.00134 -0.00064 -0.00138 -0.00026 -0.00081 0.00023 0.00114 -0.00096 -0.00157 -0.00021 0.00035 -0.00012 -0.00038 0.00001 -0.00071 0.00028 -0.00170 1 H 1S 2S 3PX 3PY 3PZ 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 H 1S 2S 3PX 3PY 3PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 10 H 1S 2S 3PX 3PY 3PZ 11 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ 0.53314 0.32976 0.00743 0.00192 0.00266 1.99654 0.67800 0.74242 0.75707 0.56148 0.48982 0.24793 0.17613 0.43034 0.00283 0.00237 0.00639 0.01319 0.01023 1.99656 0.67703 0.75330 0.74178 0.55781 0.51977 0.20513 0.26609 0.44058 0.00283 0.00564 0.00290 0.01116 0.01345 1.99652 0.67785 0.75118 0.74783 0.56260 0.50281 0.21018 0.23585 0.43024 0.00272 0.00526 0.00382 0.01054 0.01286 1.99694 0.67646 0.75598 0.76708 0.53543 0.52641 0.13060 0.13324 0.38097 0.00257 0.00525 0.00449 0.01046 0.00855 0.53342 0.34236 0.00280 0.00666 0.00265 1.99654 0.67677 0.75733 0.74065 0.56994 0.48289 0.18575 0.23166 0.43714 0.00284 0.00595 0.00301 0.01021 0.01200 0.53301 0.32722 0.00376 0.00555 0.00274 1.99666 0.67695 0.66945 0.76881 0.59388 0.43041 0.10544 0.15610 0.40985 0.00381 0.00653 0.00672 0.01891 0.02037 0.53092 0.33892 0.00293 0.00657 0.00274 1.99683 0.53908 0.29615 0.58912 0.51169 0.39806 0.12911 0.14312 0.15360 0.01228 0.01106 0.01290 0.00927 0.01253 1.99638 0.65801 0.72105 0.70410 0.65679 0.55795 0.33322 0.30807 0.22085 0.01178 0.00726 0.01066 0.01308 0.00306 0.52837 0.32078 0.00301 0.00322 0.00477 0.52959 0.32824 0.00687 0.00221 0.00170 0.52772 0.35598 0.00238 0.00672 0.00167 1.99636 0.65655 0.71380 0.70436 0.66505 0.55834 0.32427 0.30987 0.23450 0.01136 0.00683 0.01078 0.01360 0.00322 0.52784 0.35188 0.00238 0.00669 0.00177 0.52917 0.32746 0.00687 0.00218 0.00170 0.52809 0.32053 0.00259 0.00311 0.00510 1.99719 0.75313 0.78266 0.97156 0.74237 0.85751 0.39191 0.61711 0.33852 0.00888 0.00834 0.00987 0.00857 0.00459 0.53215 0.45632 0.00085 0.00598 0.00168 0.47811 0.41561 0.00077 0.01144 0.00131 1.99668 0.64493 0.69279 0.69242 0.73307 0.61664 0.35050 0.34314 0.36157 0.00322 0.00563 0.00318 0.00252 0.00796 0.52265 0.35481 0.00406 0.00491 0.00291 0.52202 0.35698 0.00333 0.00539 0.00348 0.51698 0.35047 0.00482 0.00265 0.00486 1.99660 0.64173 0.68910 0.72416 0.70456 0.63472 0.35939 0.36582 0.35035 0.00731 0.00366 0.00249 0.00216 0.00697 0.52171 0.35112 0.00462 0.00485 0.00244 0.51678 0.34926 0.00526 0.00379 0.00337 0.52180 0.34931 0.00257 0.00297 0.00630 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 H C C C C H C H C H B C H H H C H H H N H H C H H H C H H H 0.125091 -0.114756 -0.194032 -0.150265 0.065567 0.112111 -0.112669 0.127718 0.136102 0.117927 0.185213 -0.202259 0.139843 0.131385 0.105520 -0.208908 0.109439 0.132618 0.140579 -0.492206 0.003010 0.092758 -0.454270 0.110657 0.108797 0.120219 -0.489045 0.115271 0.121541 0.117044 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 16 20 23 27 C C C C C C B C C N C C 0.010335 -0.081921 -0.022547 0.065567 0.005258 0.136102 0.280981 0.174488 0.173729 -0.492206 -0.114597 -0.135189 0.00000 163.074 0.999 167.587 -5.537 -6.203 94.798 155.922 -0.721 158.857 -2.652 -4.816 96.043 -285.3567 -15.4944 -13.1797 -6.6529 -0.0008 -0.0006 -0.0005 53.2877 72.8004 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -285.3415 52.8780 72.5064 106.6097 140.2372 159.0101 167.5325 203.6110 226.6826 246.9032 265.2641 267.4371 292.3977 347.5530 367.7329 424.2647 449.6653 492.3228 502.7470 528.5048 563.1542 584.7432 616.4262 687.9463 756.3942 770.3871 780.9558 799.9357 809.5483 841.2663 862.4379 907.0444 952.4735 980.8730 986.5641 1014.3646 1041.7829 1060.0927 1079.4710 1089.2176 1123.5176 1130.7462 1147.6317 1189.4708 1196.7895 1209.8664 1247.5029 1260.3053 1304.0028 1335.9270 1350.5770 1351.7343 1356.0282 1457.9114 1472.5620 1482.4437 1484.8470 1487.8240 1492.1162 1496.7971 1500.7110 1511.6495 1516.4496 1530.5760 1544.8641 1654.1249 1684.2984 2992.3175 3002.0202 3040.2011 3045.5030 3103.1085 3104.4243 3114.0134 3119.4674 3147.2439 3152.9245 3155.4624 3165.0266 3196.0945 3204.9310 3216.2460 3230.9169 3880.2422 1.4061 2.5325 2.6962 2.9072 2.5809 1.3845 1.7812 1.1042 1.9809 1.1492 1.4163 2.2302 2.1919 2.5100 2.9013 2.0517 1.4031 2.2614 1.8848 2.8278 2.2995 3.2069 1.7530 4.3466 1.2514 1.7880 3.1123 1.1516 2.0112 2.0818 1.3476 1.4315 1.7805 1.4003 3.1191 1.2938 1.9659 1.3954 1.4840 2.0622 2.1946 1.3150 1.9771 1.6788 1.1183 1.5939 2.8550 4.1179 1.6159 5.2934 2.7455 1.3741 1.3660 1.1584 1.0551 1.1662 1.1631 1.0770 1.5852 1.0980 1.0786 1.0558 1.0640 1.1429 2.3338 6.1751 5.9642 1.0526 1.0507 1.0424 1.0411 1.0837 1.0839 1.0920 1.0949 1.1031 1.1007 1.1038 1.1023 1.0865 1.0881 1.0931 1.0989 1.0085 0.0675 0.0042 0.0084 0.0195 0.0299 0.0206 0.0295 0.0270 0.0600 0.0413 0.0587 0.0940 0.1104 0.1786 0.2312 0.2176 0.1672 0.3229 0.2807 0.4654 0.4297 0.6460 0.3924 1.2120 0.4218 0.6252 1.1184 0.4342 0.7766 0.8681 0.5906 0.6939 0.9517 0.7938 1.7887 0.7843 1.2571 0.9239 1.0189 1.4415 1.6322 0.9906 1.5342 1.3994 0.9437 1.3746 2.6178 3.8537 1.6189 5.5661 2.9506 1.4792 1.4800 1.4507 1.3480 1.5100 1.5108 1.4046 2.0793 1.4493 1.4312 1.4215 1.4416 1.5774 3.2817 9.9548 9.9688 5.5529 5.5788 5.6765 5.6893 6.1485 6.1546 6.2390 6.2773 6.4378 6.4466 6.4754 6.5058 6.5393 6.5848 6.6623 6.7587 8.9461 188.2292 0.8093 3.1275 0.1009 0.6386 1.0237 0.2460 2.7609 1.1591 1.0456 0.2553 0.6439 1.1296 2.9293 3.3385 1.5443 7.3975 29.3676 3.7573 9.9924 16.9019 8.0918 68.0527 6.0834 6.2179 29.6159 7.7512 7.0030 10.4594 3.4930 1.6372 1.3079 49.5240 2.9422 33.9528 0.1923 65.6778 11.0534 10.1119 5.8482 28.7938 19.0782 12.9426 10.9151 0.5826 11.8474 74.4136 31.8631 14.2917 14.1944 23.5359 56.1968 50.7223 0.3512 1.3264 7.8590 3.6673 1.7117 11.3079 5.8806 4.1391 16.2791 13.8985 1.6938 47.1300 9.8142 10.8449 82.2869 107.6550 9.1902 16.0876 57.3929 21.1213 17.5816 44.4187 34.1569 36.6033 26.8156 23.8154 12.1674 2.4090 35.0860 32.7367 607.2005 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.02 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.03 0.01 0.01 -0.00 0.01 -0.00 -0.00 0.02 0.01 -0.01 0.01 0.01 -0.00 -0.16 0.05 -0.08 -0.00 -0.03 -0.01 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AuxInfo=1/0/N:23,27,12,16,2,4,3,7,5,9,11,20;21;22/E:(1,2)(3,4);;/CRV:5.3,6.3,7.3,8.3,9.3,10.3;;/rA:30nHC3C3C3C3HC3HC3HBCHHHCHHHNH0H0CHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;;;s11;s23;s23;s23;s11;s27;s27;s27;/rC:.3198,.4458,.2864;1.3977,.3251,.2337;2.2165,1.4387,.0754;1.9665,-.9411,.3353;3.6138,1.3332,-.0074;1.755,2.4213,.0135;3.3487,-1.0759,.2733;1.3392,-1.8178,.4648;4.1636,.0442,.0963;3.7994,-2.0614,.3565;4.4575,2.6637,-.262;6.0551,-.7267,-1.199;5.5997,-.2257,-2.0555;7.1428,-.632,-1.2762;5.7969,-1.7977,-1.2501;6.1712,-.7401,1.2138;5.91,-1.8071,1.3017;7.2621,-.6629,1.1683;5.8247,-.2247,2.1132;5.5996,-.0979,.0359;5.9197,2.4826,.6944;5.9531,1.7516,.4387;5.1027,2.8894,-1.7007;5.7964,3.7362,-1.7333;5.6096,2.0078,-2.103;4.2791,3.1212,-2.3903;4.0755,3.9513,.6001;4.8445,4.7303,.5758;3.1778,4.3929,.1439;3.8253,3.7318,1.6426; Gaussian 16 GINC-IRENE3272 ZOUBRITL Me_Me-TS1 DZ ES64L-G16RevC.01 23-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest,NoFreeze) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.92469999999997 AuxInfo=1/0/N:23,27,12,16,2,4,3,7,5,9,11,20;21;22/E:(1,2)(3,4);;/CRV:5.3,6.3,7.3,8.3,9.3,10.3;;/rA:30nHC3C3C3C3HC3HC3HBCHHHCHHHNH0H0CHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;;;s11;s23;s23;s23;s11;s27;s27;s27;/rC:.3198,.4458,.2864;1.3977,.3251,.2337;2.2165,1.4387,.0754;1.9665,-.9411,.3353;3.6138,1.3332,-.0074;1.755,2.4213,.0135;3.3487,-1.0759,.2733;1.3392,-1.8178,.4648;4.1636,.0442,.0963;3.7994,-2.0614,.3565;4.4575,2.6637,-.262;6.0551,-.7267,-1.199;5.5997,-.2257,-2.0555;7.1428,-.632,-1.2762;5.7969,-1.7977,-1.2501;6.1712,-.7401,1.2138;5.91,-1.8071,1.3017;7.2621,-.6629,1.1683;5.8247,-.2247,2.1132;5.5996,-.0979,.0359;5.9197,2.4826,.6944;5.9531,1.7516,.4387;5.1027,2.8894,-1.7007;5.7964,3.7362,-1.7333;5.6096,2.0078,-2.103;4.2791,3.1212,-2.3903;4.0755,3.9513,.6001;4.8445,4.7303,.5758;3.1778,4.3929,.1439;3.8253,3.7318,1.6426; NProcShared=64 Mem=60GB OldChk=Me_Me-TS1_prefreq_DZ.chk Chk=Me_Me-TS1_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=3,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_Me-TS1 DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Me-TS1_DZ.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 38 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00330 0.00104 0.00147 0.00240 0.00401 0.00421 0.00671 0.01414 0.01664 0.01786 0.01824 0.02083 0.02373 0.02385 0.02516 0.02554 0.02727 0.02760 0.02792 0.02906 0.03173 0.03477 0.03565 0.03877 0.06153 0.06270 0.06301 0.06322 0.06356 0.09549 0.10539 0.10630 0.10921 0.11042 0.11217 0.11445 0.11862 0.12008 0.12408 0.12955 0.12995 0.13495 0.14932 0.15193 0.15962 0.16199 0.17231 0.17592 0.18551 0.18947 0.19094 0.19426 0.20019 0.20650 0.22335 0.23849 0.24654 0.25884 0.27956 0.31774 0.32082 0.33430 0.33651 0.34089 0.34156 0.34281 0.34352 0.34406 0.34705 0.34740 0.34934 0.35283 0.36195 0.36386 0.36616 0.36709 0.37319 0.38048 0.40445 0.43757 0.47512 0.48737 0.52146 0.61817 8.462878758e-09 -1.71379011e-08 Linear search 1 2 0.00034308 0.00000007 0.00000007 0.00000002 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 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 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 2.05231 2.62935 2.63339 2.64918 2.05520 2.62695 2.05144 2.64934 3.03988 2.63549 2.05392 2.73465 2.75556 3.22720 3.04291 3.04367 2.06274 2.06727 2.07883 2.76326 2.07792 2.06721 2.06375 2.76030 1.57751 2.07149 2.07137 2.07493 2.07093 2.07600 2.07013 2.09403 2.09375 2.09539 2.12777 2.07625 2.07917 2.08497 2.10211 2.09611 2.03635 2.10030 2.14620 2.09017 2.09610 2.09691 2.13170 2.03395 2.11753 1.92146 1.45224 2.00880 2.01145 1.76986 1.65615 1.81225 2.05496 2.03728 1.89932 1.89529 1.90678 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0.00012 0.00017 0.00011 0.00017 2.05231 2.62935 2.63339 2.64918 2.05520 2.62695 2.05144 2.64934 3.03986 2.63550 2.05392 2.73462 2.75603 3.22724 3.04288 3.04364 2.06274 2.06727 2.07884 2.76325 2.07793 2.06721 2.06375 2.76028 1.57724 2.07149 2.07136 2.07494 2.07092 2.07600 2.07013 2.09403 2.09376 2.09538 2.12776 2.07624 2.07918 2.08497 2.10211 2.09611 2.03637 2.10026 2.14621 2.09018 2.09609 2.09690 2.13167 2.03397 2.11754 1.92143 1.45249 2.00888 2.01153 1.77003 1.65574 1.81203 2.05476 2.03729 1.89931 1.89527 1.90680 1.89655 1.90897 1.95612 1.88952 1.89669 1.96753 1.89859 1.90412 1.90629 1.97461 1.99295 1.96370 1.97136 1.98581 1.88780 1.88548 1.86719 1.85938 1.97325 1.89069 1.98054 1.85899 1.89025 1.86309 -3.14023 0.00366 0.00604 -3.13325 -3.14057 0.00162 -0.00366 3.13853 -0.00168 3.11247 3.13761 -0.03143 -0.00288 -3.13948 3.13811 0.00152 -0.00507 3.13893 -3.11843 0.02557 2.78201 2.98639 -1.51444 0.93533 -0.38882 -0.18444 1.59792 -2.23549 0.00743 -3.13669 -3.13917 -0.00010 -1.86023 2.14674 1.28375 -0.99247 -3.02575 -0.86794 1.19425 -0.95252 1.20529 -3.01571 -1.47393 0.68388 2.74606 0.81818 2.97599 -1.24500 3.01480 -1.21234 0.85322 1.00910 3.06514 -1.15249 1.34333 -2.88381 -0.81826 -0.83019 1.22586 -2.99177 0.88435 -3.10801 2.96161 -1.03074 -1.21707 1.07375 1.22055 -1.06103 -2.96294 1.03866 -0.88973 3.11188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001717 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.337167e-09 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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 12 12 16 16 16 16 21 23 23 23 27 27 27 2 3 4 5 6 7 8 9 11 9 10 20 21 22 23 27 13 14 15 20 17 18 19 20 22 24 25 26 28 29 30 1.086 1.3914 1.3935 1.4019 1.0876 1.3901 1.0856 1.402 1.6086 1.3946 1.0869 1.4471 1.4582 1.7078 1.6102 1.6106 1.0916 1.094 1.1001 1.4623 1.0996 1.0939 1.0921 1.4607 0.8348 1.0962 1.0961 1.098 1.0959 1.0986 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 21 21 22 22 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 12 11 11 11 24 24 25 11 11 11 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 22 23 27 23 27 23 27 27 14 15 20 15 20 20 18 19 20 19 20 20 12 16 16 24 25 26 25 26 26 28 29 30 29 30 30 119.9793 119.9632 120.057 121.912 118.9601 119.1277 119.46 120.4418 120.0982 116.6741 120.3382 122.9679 119.7577 120.0975 120.1441 122.1375 116.5367 121.3256 110.0914 83.2075 115.0956 115.2475 101.4055 94.8906 103.8342 117.7405 116.7273 108.8229 108.5922 109.2507 108.6649 109.3758 112.0769 108.2628 108.673 112.7292 108.782 109.0977 109.2215 113.1382 114.1874 112.5131 112.9502 113.7769 108.1658 108.0284 106.983 106.5346 113.0586 108.3309 113.4753 106.5122 108.3025 106.7478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 7 7 5 5 5 21 21 21 22 22 22 27 27 27 5 5 5 21 21 21 22 22 22 23 23 23 13 13 14 14 15 15 17 17 18 18 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 22 23 27 21 22 23 27 5 20 5 20 12 16 12 16 24 25 26 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 28 29 30 9 16 9 16 9 16 9 12 9 12 9 -179.9217 0.2087 0.3455 -179.524 -179.9409 0.0927 -0.2081 179.8255 -0.0982 178.3309 179.7712 -1.7998 -0.1655 -179.8807 179.8011 0.0858 -0.2868 179.8528 -178.6707 1.4689 159.4341 171.1222 -86.7484 53.5997 -22.2391 -10.551 91.5784 -128.0735 0.4228 -179.7234 -179.8621 -0.0083 -106.5917 122.9875 73.5467 -56.8741 -173.387 -49.7572 68.3982 -54.6068 69.023 -172.8216 -84.4856 39.1442 157.2996 46.8692 170.499 -71.3456 172.7184 -69.4777 48.8716 57.7866 175.5905 -66.0601 76.9642 -165.232 -46.8826 -47.5983 70.2056 -171.4451 50.6633 -178.0797 169.6815 -59.0615 -69.7396 61.5174 69.9249 -60.8031 -169.7709 59.5011 -50.9839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 30 30 30 1.00e+00 60 F 0.000000 1.085878 0.000000 2.151294 1.391292 0.000000 2.153474 1.391873 2.407047 0.000000 3.424022 2.446492 1.403645 2.829055 0.000000 2.457020 2.137791 1.087364 3.384442 2.153966 0.000000 3.389705 2.402320 2.764877 1.390187 2.439855 3.852056 0.000000 2.488984 2.156198 3.395084 1.085733 3.914774 4.283346 2.150618 0.000000 3.869370 2.783533 2.395028 2.419770 1.405193 3.385117 1.396427 3.402932 0.000000 4.289328 3.388054 3.851696 2.148251 3.419121 4.938862 1.086842 2.474527 2.152688 0.000000 4.726554 3.882906 2.576089 4.422272 1.595885 2.727342 3.937049 5.507781 2.660125 4.810624 0.000000 6.039418 4.985023 4.587783 4.372259 3.409281 5.465470 3.100625 5.118405 2.418663 3.047820 3.863260 0.000000 5.814887 4.816749 4.330962 4.407732 3.251018 5.105868 3.348594 5.199868 2.601125 3.525453 3.587477 1.091815 0.000000 7.082161 6.016869 5.512103 5.430189 4.233946 6.325773 4.122266 6.174054 3.349177 3.985915 4.370475 1.094581 1.775878 0.000000 6.114950 5.105031 5.005071 4.233112 4.014127 5.977826 2.972415 4.776196 2.805962 2.576975 4.761766 1.102909 1.777286 1.780782 0.000000 6.041975 4.988198 4.656501 4.300230 3.511512 5.562281 2.993950 5.007021 2.427858 2.847176 4.086638 2.415580 3.358524 2.674990 2.707311 0.000000 6.111999 5.103739 5.067640 4.151531 4.104631 6.066583 2.855238 4.646745 2.816065 2.326562 4.954040 2.727936 3.723979 3.089671 2.554361 1.101972 0.000000 7.085413 6.020118 5.574014 5.368003 4.321756 6.416797 4.035655 6.075319 3.354137 3.821748 4.580156 2.658008 3.653486 2.447569 3.046917 1.094610 1.776306 0.000000 5.838684 4.840776 4.465220 4.308119 3.436864 5.288918 3.200017 5.037282 2.626619 3.249835 3.981588 3.357869 4.174758 3.659365 3.713088 1.093005 1.780382 1.775136 0.000000 5.313635 4.227812 3.715937 3.741688 2.448203 4.596585 2.465614 4.614405 1.444309 2.683078 3.003264 1.458666 2.095336 2.094827 2.140587 1.458273 2.149368 2.089390 2.093254 0.000000 5.972773 5.031467 3.896963 5.242027 2.670404 4.220498 4.410239 6.287047 3.063864 5.025736 1.756564 3.728621 3.872909 3.883274 4.702911 3.273982 4.332458 3.452651 3.057972 2.682379 0.000000 5.784689 4.777962 3.767225 4.811942 2.417999 4.272466 3.847732 5.833469 2.496953 4.380012 1.886718 2.972248 3.202477 3.168238 3.933736 2.618601 3.662085 2.841773 2.593451 1.925612 0.775139 0.000000 5.726774 4.903522 3.686307 5.352958 2.739688 3.790092 4.764122 6.404014 3.493759 5.517383 1.592787 3.772959 3.174468 4.091821 4.759670 4.775927 5.632336 5.051061 4.976353 3.490982 2.563050 2.568008 0.000000 6.700670 5.903644 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3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ 0.53330 0.33041 0.00742 0.00194 0.00263 1.99655 0.67831 0.74336 0.75527 0.56017 0.49045 0.24680 0.17835 0.42789 0.00292 0.00239 0.00646 0.01321 0.01012 1.99654 0.67692 0.75430 0.73964 0.56138 0.52152 0.20868 0.26344 0.43804 0.00274 0.00553 0.00296 0.01125 0.01330 1.99651 0.67691 0.74967 0.74565 0.56768 0.50375 0.21027 0.23702 0.43238 0.00280 0.00522 0.00379 0.01041 0.01282 1.99691 0.67816 0.76116 0.76392 0.52455 0.51854 0.14748 0.14893 0.36848 0.00267 0.00526 0.00500 0.01072 0.00847 0.53334 0.34102 0.00273 0.00665 0.00269 1.99654 0.67673 0.75842 0.73787 0.57190 0.47909 0.18949 0.23099 0.43648 0.00277 0.00623 0.00312 0.01012 0.01203 0.53298 0.32814 0.00387 0.00545 0.00277 1.99664 0.67568 0.65800 0.77337 0.60854 0.42484 0.09400 0.15746 0.42206 0.00394 0.00618 0.00681 0.01943 0.01906 0.53092 0.33825 0.00283 0.00659 0.00281 1.99677 0.52391 0.34426 0.56414 0.56895 0.35326 0.12028 0.14965 0.18751 0.01489 0.00967 0.01350 0.00972 0.01376 1.99641 0.65771 0.71907 0.70953 0.65570 0.56255 0.32625 0.31382 0.22183 0.01134 0.00713 0.01040 0.01273 0.00310 0.52713 0.31077 0.00282 0.00326 0.00489 0.52890 0.32256 0.00692 0.00220 0.00167 0.52696 0.33985 0.00235 0.00672 0.00172 1.99636 0.65675 0.71832 0.70961 0.65848 0.56211 0.32722 0.31168 0.22628 0.01133 0.00715 0.01028 0.01290 0.00308 0.52729 0.33915 0.00235 0.00677 0.00173 0.52868 0.32171 0.00690 0.00222 0.00167 0.52747 0.31119 0.00278 0.00308 0.00496 1.99725 0.75117 0.78770 0.95900 0.75126 0.87130 0.39777 0.61621 0.35326 0.00933 0.00914 0.00906 0.00845 0.00481 0.54507 0.42386 0.00253 0.00688 0.00136 0.44128 0.37204 0.00142 0.01908 0.00060 1.99666 0.64493 0.68525 0.68685 0.73353 0.61808 0.35053 0.33341 0.36885 0.00343 0.00404 0.00534 0.00303 0.00734 0.52335 0.36350 0.00417 0.00471 0.00299 0.52410 0.37161 0.00281 0.00504 0.00415 0.51958 0.35888 0.00541 0.00285 0.00391 1.99658 0.64233 0.68462 0.71574 0.70566 0.63183 0.35584 0.36058 0.35511 0.00896 0.00125 0.00268 0.00278 0.00763 0.52323 0.36216 0.00434 0.00493 0.00258 0.51955 0.36051 0.00570 0.00354 0.00298 0.52318 0.36157 0.00238 0.00310 0.00636 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 H C C C C H C H C H B C H H H C H H H N H H C H H H C H H H 0.124305 -0.112239 -0.196251 -0.154875 0.059756 0.113571 -0.111769 0.126796 0.133992 0.118612 0.129749 -0.207584 0.151136 0.137744 0.122413 -0.211543 0.122694 0.138818 0.150524 -0.525701 0.020309 0.165591 -0.441289 0.101284 0.092293 0.109374 -0.471594 0.102757 0.107713 0.103414 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 41 42 43 44 45 46 47 48 49 50 O O O O O V V V V V -0.371622 -0.359901 -0.321739 -0.313098 -0.305440 0.071268 0.074660 0.140750 0.169765 0.180681 1.132894 1.363489 1.309182 1.449422 1.234214 1.341968 1.365326 1.026029 0.972351 0.994560 4.680653855424D+02 1.7247 -3.0805 0.5658 3.5755 -53.1433 -80.0584 -77.8623 -14.7114 3.4787 -0.0440 17.2113 -9.7037 -7.5076 -14.7114 3.4787 -0.0440 -754.0752 -223.9210 11.8395 -338.8855 -133.2810 23.2604 -315.6405 -71.5209 3.6693 3.9678 -7652.3271 -1876.1827 -458.2492 -1128.6084 184.3911 -939.3299 73.6879 90.9644 100.7254 -1912.1992 -1565.9730 -400.1410 59.3226 34.8957 -304.3905 0 -471.3416667 8.004E-9 3.276E-6 12.7962091,-7.2144771,-5.581732,-10.9375652,2.5863314,-0.0327046 C01 [X(C10H18B1N1)] 0.6785687 -1.2119678 0.2226224 0.000000147 -0.000000759 0.000001172 0.000000182 -0.000000012 0.000000167 -0.000000813 -0.000001320 -0.000003161 0.000001010 -0.000001322 -0.000000071 0.000001146 -0.000005432 0.000000398 -0.000000463 -0.000000577 0.000001864 -0.000000859 -0.000000420 0.000000285 0.000000643 -0.000000878 -0.000000778 -0.000002296 -0.000001695 0.000003271 0.000000956 -0.000000373 -0.000001792 -0.000002115 -0.000002827 -0.000002339 0.000000427 0.000000230 -0.000001659 -0.000000221 0.000002012 -0.000001410 0.000000317 0.000000612 -0.000001757 -0.000000232 0.000001011 -0.000002402 0.000001380 0.000002881 -0.000001979 0.000000736 -0.000000434 -0.000002695 0.000000504 -0.000000188 -0.000001622 0.000001044 -0.000001131 -0.000000814 -0.000006082 0.000010833 -0.000005257 -0.000004533 0.000012447 0.000005405 0.000008323 -0.000014335 0.000004878 -0.000001900 0.000001410 -0.000001366 -0.000001276 0.000001453 0.000001587 -0.000002038 0.000000912 0.000000319 -0.000001069 0.000001990 0.000000319 0.000008468 -0.000002138 0.000004206 -0.000001580 0.000000429 0.000000728 -0.000000750 -0.000002005 0.000002612 0.000000944 -0.000000374 0.000001889 144.92469999999997 AuxInfo=1/0/N:23,27,12,16,2,4,3,7,5,9,11,20;22/E:(1,2)(3,4);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4;/rA:30nHC3C3C3C3HC3HC3HB4CHHHCHHHNHH0CHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;;s11;s23;s23;s23;s11;s27;s27;s27;/rC:.3319,.4664,.0882;1.4101,.3375,.1017;2.2442,1.4409,-.0492;1.9572,-.9323,.2759;3.6409,1.3209,-.0396;1.7982,2.4247,-.1762;3.3388,-1.0851,.2928;1.3123,-1.7971,.3971;4.1606,.0302,.1323;3.7765,-2.071,.426;4.5692,2.6165,-.2574;6.1341,-.6915,-1.0841;5.7205,-.1712,-1.95;7.223,-.5868,-1.0963;5.8822,-1.7594,-1.1633;6.1464,-.7063,1.3464;5.9122,-1.7782,1.4193;7.2344,-.5922,1.3475;5.7387,-.1989,2.2233;5.6026,-.0907,.1385;5.9088,2.3658,.2614;5.8228,1.54,.1744;4.8856,2.9795,-1.7939;5.611,3.7944,-1.9;5.2431,2.1281,-2.3846;3.953,3.317,-2.265;4.2679,3.8516,.7315;4.9986,4.6632,.6395;3.2918,4.2785,.4636;4.207,3.5615,1.7861; Gaussian 16 GINC-IRENE3272 ZOUBRITL Me_Me-TS1 DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.92469999999997 AuxInfo=1/0/N:23,27,12,16,2,4,3,7,5,9,11,20;22/E:(1,2)(3,4);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4;/rA:30nHC3C3C3C3HC3HC3HB4CHHHCHHHNHH0CHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;;s11;s23;s23;s23;s11;s27;s27;s27;/rC:.3319,.4664,.0882;1.4101,.3375,.1017;2.2442,1.4409,-.0492;1.9572,-.9323,.2759;3.6409,1.3209,-.0396;1.7982,2.4247,-.1762;3.3388,-1.0851,.2928;1.3123,-1.7971,.3971;4.1606,.0302,.1323;3.7765,-2.071,.426;4.5692,2.6165,-.2574;6.1341,-.6915,-1.0841;5.7205,-.1712,-1.95;7.223,-.5868,-1.0963;5.8822,-1.7594,-1.1633;6.1464,-.7063,1.3464;5.9123,-1.7782,1.4193;7.2344,-.5922,1.3475;5.7387,-.1989,2.2233;5.6026,-.0907,.1385;5.9088,2.3658,.2614;5.8228,1.54,.1744;4.8856,2.9795,-1.7939;5.611,3.7944,-1.9;5.2431,2.1281,-2.3846;3.953,3.317,-2.265;4.2679,3.8516,.7315;4.9986,4.6632,.6395;3.2918,4.2785,.4636;4.207,3.5615,1.7861; Me_Me-TS1 DZ 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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 12 12 16 16 16 16 21 23 23 23 27 27 27 2 3 4 5 6 7 8 9 11 9 10 20 21 22 23 27 13 14 15 20 17 18 19 20 22 24 25 26 28 29 30 1.086 1.3914 1.3935 1.4019 1.0876 1.3901 1.0856 1.402 1.6086 1.3946 1.0869 1.4471 1.4582 1.7078 1.6102 1.6106 1.0916 1.094 1.1001 1.4623 1.0996 1.0939 1.0921 1.4607 0.8348 1.0962 1.0961 1.098 1.0959 1.0986 1.0955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 21 21 22 22 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 12 11 11 11 24 24 25 11 11 11 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 22 23 27 23 27 23 27 27 14 15 20 15 20 20 18 19 20 19 20 20 12 16 16 24 25 26 25 26 26 28 29 30 29 30 30 119.9793 119.9632 120.057 121.912 118.9601 119.1277 119.46 120.4418 120.0982 116.6741 120.3382 122.9679 119.7577 120.0975 120.1441 122.1375 116.5367 121.3256 110.0914 83.2075 115.0956 115.2475 101.4055 94.8906 103.8342 117.7405 116.7273 108.8229 108.5922 109.2507 108.6649 109.3758 112.0769 108.2628 108.673 112.7292 108.782 109.0977 109.2215 113.1382 114.1874 112.5131 112.9502 113.7769 108.1658 108.0284 106.983 106.5346 113.0586 108.3309 113.4753 106.5122 108.3025 106.7478 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 7 7 5 5 5 21 21 21 22 22 22 27 27 27 5 5 5 21 21 21 22 22 22 23 23 23 13 13 14 14 15 15 17 17 18 18 19 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 20 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 22 23 27 21 22 23 27 5 20 5 20 12 16 12 16 24 25 26 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 28 29 30 9 16 9 16 9 16 9 12 9 12 9 12 -179.9217 0.2087 0.3455 -179.524 -179.9409 0.0927 -0.2081 179.8255 -0.0982 178.3309 179.7712 -1.7998 -0.1655 -179.8807 179.8011 0.0858 -0.2868 179.8528 -178.6707 1.4689 159.4341 171.1222 -86.7484 53.5997 -22.2391 -10.551 91.5784 -128.0735 0.4228 -179.7234 -179.8621 -0.0083 -106.5917 122.9875 73.5467 -56.8741 -173.387 -49.7572 68.3982 -54.6068 69.023 -172.8216 -84.4856 39.1442 157.2996 46.8692 170.499 -71.3456 172.7184 -69.4777 48.8716 57.7866 175.5905 -66.0601 76.9642 -165.232 -46.8826 -47.5983 70.2056 -171.4451 50.6633 -178.0797 169.6815 -59.0615 -69.7396 61.5174 69.9249 -60.8031 -169.7709 59.5011 -50.9839 178.2881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00443 0.00117 0.00153 0.00280 0.00364 0.00415 0.00606 0.01303 0.01593 0.01767 0.01794 0.02006 0.02289 0.02400 0.02527 0.02555 0.02744 0.02782 0.02864 0.02929 0.03361 0.03401 0.03481 0.04084 0.05426 0.06221 0.06267 0.06270 0.06312 0.08735 0.09937 0.10861 0.10946 0.11062 0.11221 0.11536 0.11848 0.11944 0.12412 0.12753 0.12950 0.13058 0.13863 0.14502 0.15051 0.15658 0.16139 0.17128 0.17652 0.18613 0.19151 0.19309 0.19627 0.20428 0.20893 0.22734 0.24098 0.25554 0.28847 0.32529 0.32782 0.33573 0.33715 0.33877 0.34045 0.34271 0.34360 0.34424 0.34470 0.34670 0.34976 0.35459 0.36028 0.36383 0.36587 0.36743 0.36876 0.37818 0.40673 0.43687 0.47283 0.48966 0.52302 0.66355 R13 R25 D25 D27 D21 1 0.44958 -0.32025 -0.21304 -0.19911 -0.18621 D57 R14 A24 A26 D46 Angle between quadratic step and forces= 89.30 degrees. 1 2 0.00036142 0.00000009 0.00000008 0.00000002 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 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 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 2.05231 2.62935 2.63339 2.64918 2.05520 2.62695 2.05144 2.64934 3.03988 2.63549 2.05392 2.73465 2.75556 3.22720 3.04291 3.04367 2.06274 2.06727 2.07883 2.76326 2.07792 2.06721 2.06375 2.76030 1.57751 2.07149 2.07137 2.07493 2.07093 2.07600 2.07013 2.09403 2.09375 2.09539 2.12777 2.07625 2.07917 2.08497 2.10211 2.09611 2.03635 2.10030 2.14620 2.09017 2.09610 2.09691 2.13170 2.03395 2.11753 1.92146 1.45224 2.00880 2.01145 1.76986 1.65615 1.81225 2.05496 2.03728 1.89932 1.89529 1.90678 1.89656 1.90897 1.95611 1.88954 1.89670 1.96750 1.89860 1.90411 1.90628 1.97463 1.99295 1.96372 1.97135 1.98578 1.88785 1.88545 1.86721 1.85938 1.97324 1.89073 1.98052 1.85899 1.89024 1.86310 -3.14023 0.00364 0.00603 -3.13329 -3.14056 0.00162 -0.00363 3.13855 -0.00171 3.11246 3.13760 -0.03141 -0.00289 -3.13951 3.13812 0.00150 -0.00501 3.13902 -3.11839 0.02564 2.78265 2.98665 -1.51405 0.93549 -0.38815 -0.18415 1.59834 -2.23530 0.00738 -3.13676 -3.13919 -0.00014 -1.86038 2.14654 1.28363 -0.99264 -3.02617 -0.86843 1.19377 -0.95307 1.20468 -3.01631 -1.47455 0.68319 2.74540 0.81802 2.97577 -1.24522 3.01450 -1.21262 0.85297 1.00857 3.06463 -1.15297 1.34328 -2.88384 -0.81826 -0.83075 1.22532 -2.99228 0.88424 -3.10808 2.96150 -1.03082 -1.21719 1.07368 1.22042 -1.06121 -2.96306 1.03849 -0.88984 3.11171 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00000 -0.00004 0.00080 -0.00001 -0.00006 -0.00004 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00042 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00011 0.00008 0.00004 -0.00001 -0.00003 -0.00005 0.00008 -0.00002 0.00002 0.00031 0.00011 0.00011 0.00006 -0.00049 -0.00028 -0.00032 0.00005 -0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00003 -0.00003 -0.00002 0.00005 -0.00002 0.00000 0.00002 -0.00003 -0.00000 -0.00003 0.00002 0.00002 -0.00006 0.00003 -0.00001 -0.00000 0.00001 -0.00004 0.00002 -0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00004 -0.00003 0.00002 -0.00005 0.00001 0.00004 -0.00001 0.00002 -0.00006 -0.00011 0.00001 -0.00004 -0.00062 -0.00029 -0.00047 -0.00009 -0.00070 -0.00036 -0.00054 -0.00016 0.00004 0.00009 0.00001 0.00006 0.00009 0.00016 0.00004 0.00011 0.00031 0.00039 0.00035 0.00043 0.00050 0.00047 0.00056 0.00063 0.00060 -0.00010 -0.00002 -0.00006 0.00024 0.00022 0.00018 0.00046 0.00044 0.00040 -0.00004 -0.00006 -0.00010 0.00065 0.00063 0.00059 0.00013 0.00007 0.00012 0.00006 0.00012 0.00006 0.00003 0.00010 0.00002 0.00010 0.00001 0.00008 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00000 -0.00004 0.00080 -0.00001 -0.00006 -0.00004 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00042 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00011 0.00008 0.00004 -0.00001 -0.00003 -0.00005 0.00008 -0.00002 0.00002 0.00031 0.00011 0.00011 0.00006 -0.00049 -0.00028 -0.00032 0.00005 -0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00003 -0.00003 -0.00002 0.00005 -0.00002 0.00000 0.00002 -0.00003 -0.00000 -0.00003 0.00002 0.00002 -0.00006 0.00003 -0.00001 -0.00000 0.00001 -0.00004 0.00002 -0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00004 -0.00003 0.00002 -0.00005 0.00001 0.00004 -0.00001 0.00002 -0.00006 -0.00011 0.00001 -0.00004 -0.00062 -0.00029 -0.00047 -0.00009 -0.00070 -0.00036 -0.00054 -0.00016 0.00004 0.00009 0.00001 0.00006 0.00009 0.00016 0.00004 0.00011 0.00031 0.00039 0.00035 0.00043 0.00050 0.00047 0.00056 0.00063 0.00060 -0.00010 -0.00002 -0.00006 0.00024 0.00022 0.00018 0.00046 0.00044 0.00040 -0.00004 -0.00006 -0.00010 0.00065 0.00063 0.00059 0.00013 0.00007 0.00012 0.00006 0.00012 0.00006 0.00003 0.00010 0.00002 0.00010 0.00001 0.00008 2.05231 2.62935 2.63339 2.64919 2.05520 2.62695 2.05144 2.64935 3.03984 2.63551 2.05392 2.73461 2.75635 3.22718 3.04285 3.04363 2.06275 2.06727 2.07884 2.76324 2.07793 2.06721 2.06376 2.76027 1.57709 2.07149 2.07136 2.07494 2.07092 2.07600 2.07012 2.09404 2.09376 2.09537 2.12777 2.07623 2.07918 2.08497 2.10211 2.09611 2.03637 2.10019 2.14628 2.09021 2.09609 2.09688 2.13165 2.03403 2.11751 1.92148 1.45255 2.00891 2.01156 1.76992 1.65566 1.81196 2.05464 2.03733 1.89930 1.89527 1.90681 1.89654 1.90897 1.95614 1.88951 1.89668 1.96754 1.89858 1.90412 1.90629 1.97460 1.99294 1.96370 1.97137 1.98580 1.88779 1.88549 1.86720 1.85938 1.97326 1.89069 1.98054 1.85898 1.89026 1.86309 -3.14023 0.00366 0.00604 -3.13326 -3.14058 0.00162 -0.00366 3.13853 -0.00167 3.11243 3.13762 -0.03146 -0.00288 -3.13947 3.13811 0.00152 -0.00507 3.13891 -3.11838 0.02559 2.78203 2.98635 -1.51451 0.93540 -0.38884 -0.18451 1.59780 -2.23547 0.00742 -3.13667 -3.13918 -0.00008 -1.86029 2.14670 1.28367 -0.99253 -3.02586 -0.86804 1.19413 -0.95264 1.20518 -3.01584 -1.47400 0.68383 2.74599 0.81792 2.97575 -1.24527 3.01475 -1.21240 0.85315 1.00903 3.06507 -1.15257 1.34324 -2.88390 -0.81835 -0.83009 1.22595 -2.99169 0.88437 -3.10801 2.96162 -1.03076 -1.21707 1.07374 1.22045 -1.06111 -2.96304 1.03859 -0.88983 3.11180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001717 0.000361 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.778147e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 12 12 16 16 16 16 21 23 23 23 27 27 27 2 3 4 5 6 7 8 9 11 9 10 20 21 22 23 27 13 14 15 20 17 18 19 20 22 24 25 26 28 29 30 1.086 1.3914 1.3935 1.4019 1.0876 1.3901 1.0856 1.402 1.6086 1.3946 1.0869 1.4471 1.4582 1.7078 1.6102 1.6106 1.0916 1.094 1.1001 1.4623 1.0996 1.0939 1.0921 1.4607 0.8348 1.0962 1.0961 1.098 1.0959 1.0986 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 21 21 22 22 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 12 11 11 11 24 24 25 11 11 11 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 22 23 27 23 27 23 27 27 14 15 20 15 20 20 18 19 20 19 20 20 12 16 16 24 25 26 25 26 26 28 29 30 29 30 30 119.9793 119.9632 120.057 121.912 118.9601 119.1277 119.46 120.4418 120.0982 116.6741 120.3382 122.9679 119.7577 120.0975 120.1441 122.1375 116.5367 121.3256 110.0914 83.2075 115.0956 115.2475 101.4055 94.8906 103.8342 117.7405 116.7273 108.8229 108.5922 109.2507 108.6649 109.3758 112.0769 108.2628 108.673 112.7292 108.782 109.0977 109.2215 113.1382 114.1874 112.5131 112.9502 113.7769 108.1658 108.0284 106.983 106.5346 113.0586 108.3309 113.4753 106.5122 108.3025 106.7478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 7 7 5 5 5 21 21 21 22 22 22 27 27 27 5 5 5 21 21 21 22 22 22 23 23 23 13 13 14 14 15 15 17 17 18 18 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 22 23 27 21 22 23 27 5 20 5 20 12 16 12 16 24 25 26 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 28 29 30 9 16 9 16 9 16 9 12 9 12 9 -179.9217 0.2087 0.3455 -179.524 -179.9409 0.0927 -0.2081 179.8255 -0.0982 178.3309 179.7712 -1.7998 -0.1655 -179.8807 179.8011 0.0858 -0.2868 179.8528 -178.6707 1.4689 159.4341 171.1222 -86.7484 53.5997 -22.2391 -10.551 91.5784 -128.0735 0.4228 -179.7234 -179.8621 -0.0083 -106.5917 122.9875 73.5467 -56.8741 -173.387 -49.7572 68.3982 -54.6068 69.023 -172.8216 -84.4856 39.1442 157.2996 46.8692 170.499 -71.3456 172.7184 -69.4777 48.8716 57.7866 175.5905 -66.0601 76.9642 -165.232 -46.8826 -47.5983 70.2056 -171.4451 50.6633 -178.0797 169.6815 -59.0615 -69.7396 61.5174 69.9249 -60.8031 -169.7709 59.5011 -50.9839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.086035 0.000000 2.150721 1.391392 0.000000 2.152473 1.393531 2.412506 0.000000 3.419994 2.442021 1.401886 2.830472 0.000000 2.460696 2.141070 1.087564 3.390998 2.152287 0.000000 3.389746 2.404129 2.774118 1.390122 2.447602 3.861557 0.000000 2.485971 2.157161 3.398888 1.085574 3.916046 4.288152 2.150457 0.000000 3.853705 2.767694 2.386505 2.408729 1.401971 3.377738 1.394643 3.394395 0.000000 4.291605 3.391985 3.860977 2.151541 3.426402 4.948439 1.086889 2.479566 2.156103 0.000000 4.764211 3.911870 2.613644 4.438608 1.608636 2.778817 3.939362 5.524133 2.647210 4.802904 0.000000 6.031636 4.978016 4.555132 4.399352 3.369967 5.416109 3.140816 5.163936 2.428032 3.121179 3.751642 0.000000 5.796406 4.800814 4.277464 4.438109 3.193885 5.026860 3.396805 5.252152 2.609623 3.610253 3.458555 1.091556 0.000000 7.071000 6.006514 5.476829 5.452595 4.193665 6.272376 4.155106 6.215399 3.356840 4.049492 4.243427 1.093951 1.777293 0.000000 6.109540 5.098681 4.971729 4.261612 3.971703 5.929541 3.007340 4.829131 2.800960 2.656517 4.657554 1.100067 1.779701 1.782454 0.000000 6.063580 5.007066 4.667451 4.329751 3.508248 5.570218 3.022640 5.045783 2.441285 2.885470 4.012487 2.430524 3.366535 2.672018 2.734459 0.000000 6.160395 5.145954 5.096401 4.203035 4.109925 6.093782 2.893453 4.712222 2.827512 2.373545 4.891587 2.738035 3.737764 3.076566 2.582807 1.099585 0.000000 7.095837 6.028081 5.566497 5.395633 4.300794 6.401118 4.065840 6.117703 3.363379 3.872054 4.469230 2.670788 3.652719 2.443812 3.081372 1.093920 1.777538 0.000000 5.851114 4.850301 4.479384 4.316311 3.439660 5.307343 3.204996 5.048064 2.629694 3.253508 3.930359 3.367161 4.173417 3.656899 3.731598 1.092089 1.780643 1.777246 0.000000 5.300326 4.214424 3.695908 3.743855 2.423323 4.571545 2.477440 4.624472 1.447115 2.709060 2.924584 1.462256 2.093368 2.096741 2.134833 1.460687 2.140993 2.091854 2.092036 0.000000 5.894041 4.937336 3.792227 5.147137 2.515067 4.134168 4.302885 6.202921 2.920273 4.925336 1.458177 3.347854 3.370768 3.505425 4.364371 3.266698 4.302694 3.418566 3.233525 2.478535 0.000000 5.595561 4.574145 3.586920 4.589753 2.203251 4.135490 3.616053 5.615243 2.245970 4.158149 1.707759 2.580755 2.729769 2.845747 3.560775 2.554266 3.545178 2.813410 2.688707 1.645901 0.834782 0.000000 5.531230 4.759468 3.519699 5.306790 2.716214 3.529416 4.823705 6.354929 3.596439 5.627217 1.610239 3.941891 3.263164 4.320642 4.883413 5.003574 5.832126 5.304908 5.193068 3.697859 2.376510 2.612352 0.000000 6.549669 5.796961 4.505545 6.358237 3.668880 4.402848 5.812183 7.417626 4.517027 6.571071 2.273993 4.589407 3.967458 4.736990 5.609020 5.575093 6.493216 5.694191 5.741459 4.387422 2.607900 3.070822 1.096186 0.000000 5.744201 4.907088 3.862573 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4.348825 6.368043 2.216752 5.930819 5.614628 6.446544 6.768528 5.811686 6.668045 6.328385 5.397284 4.953277 3.247743 3.740137 3.053577 3.346635 4.067435 2.967645 1.098573 1.758459 0.000000 5.242025 4.588386 3.423081 5.247499 2.945077 3.308267 4.957242 6.246840 3.899598 5.810303 2.280331 5.480805 5.493804 5.883188 6.310053 4.708330 5.617312 5.158519 4.083841 4.242685 2.578837 3.048713 3.689945 3.951288 4.530165 4.066348 1.095465 1.776235 1.760817 0.000000 0.9826712 0.8784979 0.5780567 1 -471.341666671 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1195303674. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.03D-14 1.08D-09 XBig12= 7.03D+01 3.94D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.03D-14 1.08D-09 XBig12= 5.00D+00 3.38D-01. 90 vectors produced by pass 2 Test12= 1.03D-14 1.08D-09 XBig12= 5.52D-02 3.96D-02. 90 vectors produced by pass 3 Test12= 1.03D-14 1.08D-09 XBig12= 4.27D-04 2.67D-03. 90 vectors produced by pass 4 Test12= 1.03D-14 1.08D-09 XBig12= 1.87D-06 1.40D-04. 90 vectors produced by pass 5 Test12= 1.03D-14 1.08D-09 XBig12= 7.28D-09 8.35D-06. 65 vectors produced by pass 6 Test12= 1.03D-14 1.08D-09 XBig12= 3.00D-11 6.20D-07. 5 vectors produced by pass 7 Test12= 1.03D-14 1.08D-09 XBig12= 1.09D-13 3.60D-08. 3 vectors produced by pass 8 Test12= 1.03D-14 1.08D-09 XBig12= 3.92D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 613 with 93 vectors. Isotropic polarizability for W= 0.000000 142.75 Bohr**3. 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0.00035 0.00031 0.00017 -0.00018 0.00097 0.00004 -0.00216 0.00044 0.00064 -0.00059 -0.00022 0.00060 0.00052 -0.00027 -0.00148 0.00005 0.00110 0.00615 0.00356 0.00027 0.00131 0.00279 -0.00039 0.00213 0.00118 0.00111 -0.00038 -0.12157 0.04016 0.01370 0.00355 -0.02051 -0.00712 0.00747 -0.02978 -0.02136 -0.01757 -0.14151 0.04110 0.01432 0.00164 -0.04140 0.02769 -0.02999 -0.37040 0.07878 0.25084 0.00106 -0.00169 0.00061 0.00027 -0.00049 -0.00079 0.00009 -0.00140 0.00006 0.00027 -0.00499 -0.00154 0.00040 -0.00051 -0.00146 -0.00076 0.00049 0.00248 -0.00217 -0.00476 0.00427 0.00310 0.00049 0.00162 0.00226 0.00075 0.00094 0.00091 0.00136 0.00310 -0.03976 -0.02102 -0.03359 -0.03346 0.00471 0.00970 0.01303 0.05248 0.03849 0.03241 -0.04496 -0.01991 -0.03362 -0.05591 -0.00401 -0.04267 -0.00244 0.11276 0.32648 -0.07810 -0.00286 -0.00230 -0.00070 -0.00104 -0.00089 0.00026 0.00032 0.00157 0.00070 0.00206 0.00103 -0.00275 -0.00014 -0.00006 -0.00070 0.00070 0.00003 -0.00008 0.00113 0.00278 0.00600 0.00283 0.00033 0.00128 0.00258 -0.00120 0.00065 -0.00585 -0.00281 -0.00428 0.02240 -0.01724 -0.00859 -0.00400 0.02038 -0.00357 0.01654 -0.00906 0.01995 -0.06047 -0.04510 0.03123 0.01725 0.00387 -0.03690 -0.01223 -0.02814 0.01257 -0.02666 0.06382 -0.08482 0.00045 0.03283 0.05394 -0.03119 0.01358 -0.01144 0.00935 0.03670 -0.02434 0.14482 -0.20969 -0.04928 -0.02227 0.11401 -0.01191 0.05004 0.01520 -0.00685 0.04645 0.24867 -0.04314 -0.01751 -0.00071 0.07389 -0.00802 0.01690 0.02993 0.03005 -0.02602 -0.06158 0.07725 0.03359 0.02860 -0.10068 0.11244 -0.16303 0.13637 -0.25726 0.92197 -0.05134 0.01183 0.02569 0.01927 -0.03429 -0.03416 -0.06074 0.00629 0.11703 -0.10876 0.07673 -0.12871 -0.02179 -0.02858 0.07322 -0.11692 0.06397 0.05656 -0.06105 0.23101 0.13287 -0.02671 -0.01121 -0.00768 0.04141 -0.02882 0.00804 0.13957 0.06075 -0.15832 0.00972 0.00923 0.00217 0.00270 -0.00008 0.00000 -0.00380 -0.01105 -0.00765 0.00098 -0.00083 -0.00268 -0.00029 -0.00069 -0.00038 -0.00033 -0.00104 -0.00452 -0.00252 -0.00520 -0.00552 0.00269 0.00106 0.00095 -0.00199 0.00064 -0.00048 -0.00153 -0.00119 -0.00163 0.00358 0.00180 -0.00184 -0.00264 0.00136 0.00019 -0.00279 0.00332 0.00226 -0.00151 -0.00038 -0.00653 0.00244 0.00531 0.00046 0.00103 0.00089 -0.01586 -0.00918 -0.00842 -0.00905 -0.10124 0.00064 0.02143 0.02112 0.00665 0.01903 -0.03077 -0.01492 -0.03215 0.00006 -0.12017 -0.00758 0.03108 0.03544 0.06863 0.07007 -0.20508 0.01215 -0.49469 -0.00182 0.00357 0.00069 0.00015 -0.00149 -0.00035 -0.00103 0.00039 0.00092 -0.00256 0.00301 -0.00160 -0.00071 -0.00089 0.00139 -0.00099 0.00130 -0.00128 -0.00080 -0.00018 0.00491 -0.00197 -0.00040 0.00027 0.00186 -0.00001 0.00090 -0.00042 -0.00018 -0.00119 0.02385 -0.03002 -0.02918 -0.04677 0.02047 -0.01197 0.00247 0.06675 0.04368 0.00314 0.02999 -0.02715 -0.04420 -0.05906 0.03112 0.00483 0.00292 0.21171 0.40761 -0.44898 -0.00031 -0.00177 -0.00027 -0.00054 0.00014 -0.00039 -0.00016 -0.00029 -0.00167 0.00350 0.00293 -0.00420 -0.00080 -0.00003 0.00224 -0.00002 0.00201 0.00448 0.00213 0.00461 0.00576 -0.00170 -0.00098 -0.00073 0.00223 -0.00002 0.00122 0.00422 0.00206 0.00318 0.12849 0.03648 0.00658 0.00884 0.01445 -0.00652 -0.01347 -0.03412 -0.02197 0.00430 0.14032 0.03652 0.00129 0.01571 0.04172 -0.00941 0.02356 -0.27827 -0.04670 -0.13221 -0.00152 -0.00007 0.00061 0.00087 -0.00081 0.00019 -0.00057 0.00009 0.00054 -0.00081 0.00625 -0.00332 -0.00090 -0.00018 0.00232 0.00063 -0.00099 -0.00090 -0.00053 -0.00001 -0.00040 -0.00191 -0.00049 -0.00011 0.00074 0.00057 -0.00002 -0.00031 -0.00042 -0.00196 1 H 1S 2S 3PX 3PY 3PZ 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 H 1S 2S 3PX 3PY 3PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 10 H 1S 2S 3PX 3PY 3PZ 11 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ 0.53330 0.33041 0.00742 0.00194 0.00263 1.99655 0.67831 0.74336 0.75527 0.56017 0.49045 0.24680 0.17835 0.42789 0.00292 0.00239 0.00646 0.01321 0.01012 1.99654 0.67692 0.75430 0.73964 0.56138 0.52152 0.20868 0.26344 0.43804 0.00274 0.00553 0.00296 0.01125 0.01330 1.99651 0.67691 0.74967 0.74565 0.56768 0.50375 0.21027 0.23702 0.43238 0.00280 0.00522 0.00379 0.01041 0.01282 1.99691 0.67816 0.76116 0.76392 0.52455 0.51854 0.14748 0.14893 0.36848 0.00267 0.00526 0.00500 0.01072 0.00847 0.53334 0.34102 0.00273 0.00665 0.00269 1.99654 0.67673 0.75842 0.73787 0.57190 0.47909 0.18949 0.23099 0.43648 0.00277 0.00623 0.00312 0.01012 0.01203 0.53298 0.32814 0.00387 0.00545 0.00277 1.99664 0.67568 0.65800 0.77337 0.60854 0.42484 0.09400 0.15746 0.42206 0.00394 0.00618 0.00681 0.01943 0.01906 0.53092 0.33825 0.00283 0.00659 0.00281 1.99677 0.52391 0.34426 0.56414 0.56895 0.35326 0.12028 0.14965 0.18751 0.01489 0.00967 0.01350 0.00972 0.01376 1.99641 0.65771 0.71907 0.70953 0.65570 0.56255 0.32625 0.31382 0.22183 0.01134 0.00713 0.01040 0.01273 0.00310 0.52713 0.31077 0.00282 0.00326 0.00489 0.52890 0.32256 0.00692 0.00220 0.00167 0.52696 0.33985 0.00235 0.00672 0.00172 1.99636 0.65675 0.71832 0.70961 0.65848 0.56211 0.32722 0.31168 0.22628 0.01133 0.00715 0.01028 0.01290 0.00308 0.52729 0.33915 0.00235 0.00677 0.00173 0.52868 0.32171 0.00690 0.00222 0.00167 0.52747 0.31119 0.00278 0.00308 0.00496 1.99725 0.75117 0.78770 0.95900 0.75126 0.87130 0.39777 0.61621 0.35326 0.00933 0.00914 0.00906 0.00845 0.00481 0.54507 0.42386 0.00253 0.00688 0.00136 0.44128 0.37204 0.00142 0.01908 0.00060 1.99666 0.64493 0.68525 0.68685 0.73353 0.61808 0.35053 0.33341 0.36885 0.00343 0.00404 0.00534 0.00303 0.00734 0.52335 0.36350 0.00417 0.00471 0.00299 0.52410 0.37161 0.00281 0.00504 0.00415 0.51958 0.35888 0.00541 0.00285 0.00391 1.99658 0.64233 0.68462 0.71574 0.70566 0.63183 0.35584 0.36058 0.35511 0.00896 0.00125 0.00268 0.00278 0.00763 0.52323 0.36216 0.00434 0.00493 0.00258 0.51955 0.36051 0.00570 0.00354 0.00298 0.52318 0.36157 0.00238 0.00310 0.00636 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 H C C C C H C H C H B C H H H C H H H N H H C H H H C H H H 0.124304 -0.112238 -0.196251 -0.154875 0.059755 0.113571 -0.111769 0.126796 0.133992 0.118612 0.129748 -0.207584 0.151136 0.137744 0.122413 -0.211543 0.122694 0.138818 0.150524 -0.525701 0.020309 0.165591 -0.441288 0.101284 0.092293 0.109374 -0.471594 0.102757 0.107713 0.103415 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 16 20 23 27 C C C C C C B C C N C C 0.012066 -0.082679 -0.028079 0.059755 0.006843 0.133992 0.150057 0.203708 0.200493 -0.360109 -0.138338 -0.157709 0.00000 162.667 0.908 170.653 -2.036 -9.930 94.922 156.295 -1.131 162.495 0.229 -8.361 95.555 -141.4009 -10.4486 0.0006 0.0006 0.0007 2.6078 9.4917 59.7437 70.1305 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -141.4000 59.7193 70.1157 98.1703 137.2130 181.7571 202.8387 218.0991 227.2964 232.1130 253.0000 275.4898 281.8760 351.4257 364.0968 469.2321 495.3704 515.6329 530.0005 578.3715 584.1689 637.0116 683.0718 768.1609 775.1169 783.8755 805.4672 816.5435 856.1971 870.8434 905.0745 974.8521 981.1875 988.0173 1013.6505 1046.9860 1059.2251 1077.0403 1084.5801 1111.1940 1135.8370 1152.7442 1191.3091 1195.7537 1213.0652 1223.6138 1266.5945 1306.0947 1340.1901 1349.2668 1350.4052 1354.0534 1456.8814 1479.1507 1481.0644 1487.8907 1492.2395 1494.4814 1496.4968 1502.0854 1509.3088 1513.8750 1515.8740 1528.1581 1540.2662 1654.8957 1687.1447 2999.3740 3023.4514 3038.5551 3039.7333 3055.2540 3110.7743 3113.9223 3117.0892 3117.9558 3123.9668 3130.7406 3167.1045 3173.0212 3194.0123 3204.5243 3215.0852 3231.4423 1.8882 2.5575 2.8671 2.8976 3.0931 1.0965 1.1497 1.4411 1.3567 1.2890 1.8920 2.5028 2.1388 2.3690 3.2304 2.3824 2.8200 3.0213 2.2906 4.1058 3.3278 1.2416 2.7960 1.7745 2.0829 2.0143 2.1172 1.4012 1.6462 1.3183 1.4239 1.4713 1.5431 2.9351 1.2919 2.5263 1.4605 1.4562 2.0410 1.9161 1.8520 1.3507 1.6343 1.1690 1.5380 2.7781 3.6667 1.5757 6.1601 2.4658 1.3885 1.2865 1.1618 1.1677 1.0515 1.0669 1.0729 1.5459 1.1322 1.1247 1.0498 1.0662 1.0846 1.1670 2.2680 6.2225 6.0633 1.0291 1.0441 1.0375 1.0389 1.0303 1.0976 1.0974 1.0923 1.0911 1.1015 1.1021 1.1038 1.1030 1.0870 1.0882 1.0932 1.0985 0.0222 0.0054 0.0083 0.0165 0.0343 0.0213 0.0279 0.0404 0.0413 0.0409 0.0714 0.1119 0.1001 0.1724 0.2523 0.3091 0.4077 0.4733 0.3791 0.8092 0.6691 0.2969 0.7686 0.6169 0.7373 0.7293 0.8093 0.5505 0.7110 0.5891 0.6872 0.8238 0.8753 1.6881 0.7821 1.6316 0.9655 0.9953 1.4146 1.3940 1.4078 1.0575 1.3666 0.9848 1.3334 2.4507 3.4658 1.5837 6.5189 2.6448 1.4919 1.3897 1.4529 1.5052 1.3590 1.3916 1.4076 2.0343 1.4939 1.4951 1.4091 1.4397 1.4685 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AuxInfo=1/0/N:23,27,12,16,2,4,3,7,5,9,11,20;22/E:(1,2)(3,4);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4;/rA:30nHC3C3C3C3HC3HC3HB4CHHHCHHHNHH0CHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;;s11;s23;s23;s23;s11;s27;s27;s27;/rC:.3319,.4664,.0882;1.4101,.3375,.1017;2.2442,1.4409,-.0492;1.9572,-.9323,.2759;3.6409,1.3209,-.0396;1.7982,2.4247,-.1762;3.3388,-1.0851,.2928;1.3123,-1.7971,.3971;4.1606,.0302,.1323;3.7765,-2.071,.426;4.5692,2.6165,-.2574;6.1341,-.6915,-1.0841;5.7205,-.1712,-1.95;7.223,-.5868,-1.0963;5.8822,-1.7594,-1.1633;6.1464,-.7063,1.3464;5.9122,-1.7782,1.4193;7.2344,-.5922,1.3475;5.7387,-.1989,2.2233;5.6026,-.0907,.1385;5.9088,2.3658,.2614;5.8228,1.54,.1744;4.8856,2.9795,-1.7939;5.611,3.7944,-1.9;5.2431,2.1281,-2.3846;3.953,3.317,-2.265;4.2679,3.8516,.7315;4.9986,4.6632,.6395;3.2918,4.2785,.4636;4.207,3.5615,1.7861; Gaussian 16 GINC-IRENE3272 ZOUBRITL Me_Me-TS1 ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.92469999999997 AuxInfo=1/0/N:23,27,12,16,2,4,3,7,5,9,11,20;22/E:(1,2)(3,4);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4;/rA:30nHC3C3C3C3HC3HC3HB4CHHHCHHHNHH0CHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;;s11;s23;s23;s23;s11;s27;s27;s27;/rC:.3319,.4664,.0882;1.4101,.3375,.1017;2.2442,1.4409,-.0492;1.9572,-.9323,.2759;3.6409,1.3209,-.0396;1.7982,2.4247,-.1762;3.3388,-1.0851,.2928;1.3123,-1.7971,.3971;4.1606,.0302,.1323;3.7765,-2.071,.426;4.5692,2.6165,-.2574;6.1341,-.6915,-1.0841;5.7205,-.1712,-1.95;7.223,-.5868,-1.0963;5.8822,-1.7594,-1.1633;6.1464,-.7063,1.3464;5.9123,-1.7782,1.4193;7.2344,-.5922,1.3475;5.7387,-.1989,2.2233;5.6026,-.0907,.1385;5.9088,2.3658,.2614;5.8228,1.54,.1744;4.8856,2.9795,-1.7939;5.611,3.7944,-1.9;5.2431,2.1281,-2.3846;3.953,3.317,-2.265;4.2679,3.8516,.7315;4.9986,4.6632,.6395;3.2918,4.2785,.4636;4.207,3.5615,1.7861; NProcShared=64 Mem=60GB OldChk=Me_Me-TS1_DZ.chk Chk=Me_Me-TS1.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=3,11=1,18=20,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_Me-TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Me-TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00857 0.00129 0.00139 0.00277 0.00380 0.00426 0.00602 0.01484 0.01592 0.01763 0.01794 0.02002 0.02289 0.02403 0.02529 0.02556 0.02745 0.02789 0.02867 0.02930 0.03363 0.03403 0.03482 0.04202 0.05424 0.06221 0.06267 0.06270 0.06312 0.08743 0.09927 0.10860 0.10939 0.11062 0.11222 0.11508 0.11848 0.11943 0.12412 0.12703 0.12937 0.13058 0.13840 0.14509 0.15050 0.15660 0.16145 0.17128 0.17653 0.18607 0.19148 0.19311 0.19629 0.20431 0.20886 0.22734 0.24081 0.25538 0.28849 0.32530 0.32782 0.33573 0.33715 0.33877 0.34045 0.34271 0.34360 0.34425 0.34468 0.34669 0.34975 0.35451 0.36027 0.36373 0.36587 0.36743 0.36876 0.37805 0.40671 0.43686 0.47280 0.48964 0.52133 0.66324 1.123077863e-10 0.00000000e+00 Linear search 1 2 0.00009421 0.00000001 0.00000001 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 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 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 2.04999 2.62526 2.63027 2.64627 2.05280 2.62284 2.04901 2.64416 3.04086 2.63136 2.05130 2.73368 2.72160 3.23285 3.04188 3.04149 2.06057 2.06503 2.07607 2.76347 2.07506 2.06491 2.06179 2.76013 1.60641 2.07049 2.07007 2.07398 2.06990 2.07465 2.06929 2.09395 2.09326 2.09597 2.12668 2.07619 2.08032 2.08484 2.10208 2.09626 2.03672 2.10532 2.14086 2.08971 2.09454 2.09893 2.13243 2.03171 2.11904 1.92302 1.43973 2.00123 2.00784 1.77288 1.67237 1.82742 2.06755 2.03440 1.89947 1.89685 1.90717 1.89827 1.90818 1.95317 1.89161 1.89767 1.96381 1.89894 1.90380 1.90702 1.97582 1.99404 1.96515 1.97028 1.98429 1.89131 1.88474 1.86707 1.85948 1.97090 1.89467 1.97967 1.85961 1.88880 1.86344 -3.14026 0.00386 0.00578 -3.13328 -3.14090 0.00138 -0.00376 3.13852 -0.00102 3.11523 3.13803 -0.02890 -0.00288 -3.13991 3.13803 0.00100 -0.00581 3.13610 -3.12150 0.02041 2.80950 3.00242 -1.48694 0.94349 -0.35899 -0.16607 1.62776 -2.22500 0.00785 -3.13408 -3.13831 0.00294 -1.85947 2.14320 1.28244 -0.99807 -3.02591 -0.87118 1.19257 -0.95267 1.20205 -3.01738 -1.48331 0.67141 2.73517 0.83803 2.99276 -1.22667 3.02343 -1.20174 0.86640 1.00774 3.06575 -1.14929 1.36335 -2.86182 -0.79368 -0.84322 1.21479 -3.00025 0.88592 -3.10239 2.96313 -1.02518 -1.21584 1.07904 1.21796 -1.06778 -2.96551 1.03194 -0.89163 3.10582 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00032 -0.00033 -0.00033 -0.00030 -0.00030 -0.00031 -0.00031 -0.00032 -0.00033 -0.00033 -0.00034 -0.00035 0.00009 0.00009 0.00009 0.00008 0.00009 0.00008 0.00008 0.00008 0.00008 0.00010 0.00010 0.00010 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00004 0.00005 0.00004 0.00005 0.00004 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 -0.00015 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00004 -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 -0.00001 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00032 -0.00033 -0.00033 -0.00030 -0.00030 -0.00031 -0.00031 -0.00032 -0.00033 -0.00033 -0.00034 -0.00035 0.00009 0.00009 0.00009 0.00008 0.00009 0.00008 0.00008 0.00008 0.00008 0.00010 0.00010 0.00010 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00004 0.00005 0.00004 0.00005 0.00004 0.00005 2.04999 2.62526 2.63027 2.64627 2.05280 2.62284 2.04901 2.64416 3.04086 2.63136 2.05130 2.73368 2.72154 3.23270 3.04188 3.04150 2.06057 2.06503 2.07607 2.76347 2.07506 2.06491 2.06179 2.76013 1.60638 2.07049 2.07007 2.07398 2.06990 2.07465 2.06929 2.09395 2.09326 2.09597 2.12668 2.07619 2.08032 2.08484 2.10208 2.09626 2.03672 2.10532 2.14086 2.08971 2.09454 2.09893 2.13242 2.03172 2.11904 1.92304 1.43974 2.00122 2.00785 1.77288 1.67233 1.82741 2.06754 2.03441 1.89947 1.89685 1.90718 1.89827 1.90818 1.95317 1.89161 1.89767 1.96381 1.89894 1.90380 1.90702 1.97582 1.99404 1.96514 1.97028 1.98429 1.89131 1.88474 1.86708 1.85947 1.97090 1.89467 1.97966 1.85962 1.88880 1.86344 -3.14026 0.00386 0.00578 -3.13328 -3.14090 0.00138 -0.00376 3.13852 -0.00102 3.11523 3.13804 -0.02890 -0.00287 -3.13991 3.13804 0.00100 -0.00581 3.13610 -3.12150 0.02042 2.80948 3.00243 -1.48695 0.94350 -0.35901 -0.16606 1.62775 -2.22499 0.00785 -3.13408 -3.13831 0.00294 -1.85950 2.14318 1.28241 -0.99809 -3.02623 -0.87151 1.19224 -0.95297 1.20175 -3.01768 -1.48363 0.67109 2.73484 0.83770 2.99242 -1.22701 3.02351 -1.20165 0.86648 1.00782 3.06584 -1.14921 1.36342 -2.86174 -0.79361 -0.84312 1.21490 -3.00015 0.88590 -3.10242 2.96311 -1.02521 -1.21586 1.07901 1.21800 -1.06773 -2.96547 1.03199 -0.89159 3.10587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000605 0.000094 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.293014e-09 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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 12 12 16 16 16 16 21 23 23 23 27 27 27 2 3 4 5 6 7 8 9 11 9 10 20 21 22 23 27 13 14 15 20 17 18 19 20 22 24 25 26 28 29 30 1.0848 1.3892 1.3919 1.4003 1.0863 1.3879 1.0843 1.3992 1.6092 1.3925 1.0855 1.4466 1.4402 1.7107 1.6097 1.6095 1.0904 1.0928 1.0986 1.4624 1.0981 1.0927 1.0911 1.4606 0.8501 1.0957 1.0954 1.0975 1.0953 1.0979 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 21 21 22 22 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 12 11 11 11 24 24 25 11 11 11 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 22 23 27 23 27 23 27 27 14 15 20 15 20 20 18 19 20 19 20 20 12 16 16 24 25 26 25 26 26 28 29 30 29 30 30 119.9744 119.9347 120.0904 121.8495 118.9567 119.1936 119.4526 120.4403 120.1071 116.6952 120.626 122.662 119.7314 120.0084 120.2598 122.1791 116.4086 121.4123 110.1809 82.4902 114.6618 115.041 101.5784 95.8196 104.7035 118.462 116.5623 108.8315 108.6814 109.2731 108.7631 109.3306 111.9086 108.3811 108.7287 112.5178 108.8011 109.0798 109.2643 113.2063 114.2503 112.5946 112.889 113.6916 108.3639 107.9875 106.9755 106.5403 112.9243 108.5563 113.4266 106.548 108.2203 106.7673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 7 7 5 5 5 21 21 21 22 22 22 27 27 27 5 5 5 21 21 21 22 22 22 23 23 23 13 13 14 14 15 15 17 17 18 18 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 22 23 27 21 22 23 27 5 20 5 20 12 16 12 16 24 25 26 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 28 29 30 9 16 9 16 9 16 9 12 9 12 9 -179.9235 0.2214 0.3314 -179.5236 -179.9603 0.0789 -0.2152 179.8241 -0.0586 178.4894 179.7961 -1.6559 -0.1648 -179.9035 179.7961 0.0573 -0.333 179.6855 -178.8489 1.1697 160.9725 172.026 -85.1955 54.0577 -20.5684 -9.5149 93.2636 -127.4832 0.4499 -179.5695 -179.8119 0.1686 -106.5399 122.7963 73.4785 -57.1853 -173.3718 -49.9149 68.3294 -54.5842 68.8726 -172.883 -84.9877 38.4692 156.7135 48.0159 171.4727 -70.2829 173.2297 -68.8547 49.641 57.739 175.6546 -65.8496 78.1139 -163.9705 -45.4747 -48.3131 69.6025 -171.9018 50.7595 -177.7538 169.7746 -58.7386 -69.6623 61.8244 69.7839 -61.1791 -169.9112 59.1258 -51.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 30 30 30 1.00e+00 60 F 0.000000 1.086035 0.000000 2.150721 1.391392 0.000000 2.152473 1.393531 2.412506 0.000000 3.419994 2.442021 1.401886 2.830472 0.000000 2.460696 2.141070 1.087564 3.390998 2.152287 0.000000 3.389746 2.404129 2.774118 1.390122 2.447602 3.861557 0.000000 2.485971 2.157161 3.398888 1.085574 3.916046 4.288152 2.150457 0.000000 3.853705 2.767694 2.386505 2.408729 1.401971 3.377738 1.394643 3.394395 0.000000 4.291605 3.391985 3.860977 2.151541 3.426402 4.948439 1.086889 2.479566 2.156103 0.000000 4.764211 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66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 B 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0.26785 0.48787 0.07135 -0.00519 0.01104 0.00711 0.00603 0.27014 0.48491 0.07060 -0.00631 0.00510 0.00633 0.01212 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 H C C C C H C H C H B C H H H C H H H N H H C H H H C H H H 0.216032 -0.355572 -0.418130 -0.456891 0.375362 0.207745 -0.213738 0.226576 0.164008 0.193775 -0.247498 -0.371527 0.173739 0.183286 0.171372 -0.372214 0.159956 0.179390 0.198191 -0.028620 0.078760 0.222463 -0.590055 0.129935 0.120741 0.169835 -0.578075 0.150101 0.153943 0.157109 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 41 42 43 44 45 46 47 48 49 50 O O O O O V V V V V -0.378462 -0.367131 -0.330624 -0.321961 -0.314322 0.036636 0.048980 0.051051 0.053095 0.055744 1.143635 1.375969 1.290236 1.475849 1.231057 0.142926 0.144274 0.159910 1.152042 0.149009 4.691911099945D+02 2.0111 -3.3452 0.6459 3.9562 -51.7844 -82.5560 -80.2834 -15.7849 4.0105 -0.0071 19.7568 -11.0148 -8.7421 -15.7849 4.0105 -0.0071 -749.5865 -234.8838 13.6441 -348.8308 -138.6305 26.4455 -324.2278 -75.2584 3.8532 4.7494 -7655.4999 -1945.4570 -484.5774 -1158.9270 201.6468 -984.7343 72.5687 98.2798 107.7290 -1961.4962 -1606.7518 -420.0679 65.3943 36.5647 -321.2443 0 -471.4422429 4.128E-9 1.131E-6 14.6887312,-8.1892046,-6.4995266,-11.7357077,2.9816996,-0.0052804 C01 [X(C10H18B1N1)] 0.7912172 -1.3160938 0.2541345 0.000000370 -0.000001434 0.000000766 0.000000980 -0.000001020 0.000000402 -0.000000262 -0.000001352 0.000000853 0.000001205 -0.000000461 -0.000000324 -0.000000044 -0.000000475 0.000001088 -0.000000439 -0.000000947 0.000001275 0.000000458 0.000000047 -0.000000663 0.000001128 -0.000001065 -0.000000518 0.000000007 0.000000228 -0.000000840 0.000001084 -0.000000231 -0.000001410 0.000000588 -0.000000983 0.000001634 -0.000000218 0.000001014 -0.000000969 -0.000000035 0.000001034 -0.000000552 0.000000221 0.000001482 -0.000001418 0.000000831 0.000001073 -0.000001495 0.000000213 -0.000000611 -0.000001373 0.000001636 -0.000000047 -0.000001553 0.000000821 0.000000490 -0.000001267 0.000000688 -0.000000791 -0.000000948 0.000001291 0.000000249 0.000000267 -0.000003636 0.000002639 0.000000000 -0.000001946 -0.000000875 -0.000002421 0.000000801 0.000000473 0.000001015 -0.000002273 0.000001994 0.000001047 -0.000000269 0.000001569 0.000000415 -0.000001593 -0.000000114 0.000001007 0.000001257 -0.000000091 0.000001612 -0.000001303 -0.000000010 0.000001330 -0.000001204 -0.000000774 0.000001973 -0.000000354 -0.000001011 0.000001071 144.92469999999997 AuxInfo=1/0/N:23,27,12,16,2,4,3,7,5,9,11,20;22/E:(1,2)(3,4);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4;/rA:30nHC3C3C3C3HC3HC3HB4CHHHCHHHNHH0CHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;;s11;s23;s23;s23;s11;s27;s27;s27;/rC:.3368,.4669,.0705;1.4138,.3387,.0895;2.2468,1.4403,-.0604;1.9593,-.9292,.2694;3.6418,1.3197,-.0437;1.8014,2.4224,-.1919;3.3386,-1.0817,.293;1.3145,-1.7926,.3899;4.1593,.0318,.1333;3.7736,-2.0666,.4312;4.5788,2.6105,-.2562;6.1376,-.6894,-1.077;5.7275,-.1718,-1.9448;7.2252,-.5835,-1.0846;5.8858,-1.7561,-1.1521;6.1453,-.6932,1.3547;5.9096,-1.7629,1.432;7.232,-.579,1.3542;5.7382,-.1808,2.2277;5.601,-.0866,.1426;5.908,2.3452,.2309;5.8146,1.5032,.1603;4.8674,2.985,-1.7949;5.5981,3.7938,-1.9068;5.2071,2.1362,-2.3983;3.9305,3.3348,-2.2471;4.2821,3.8392,.7402;5.0121,4.6505,.6463;3.304,4.2676,.4851;4.2325,3.5435,1.7933; Gaussian 16 GINC-IRENE3272 ZOUBRITL Me_Me-TS1 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.92469999999997 AuxInfo=1/0/N:23,27,12,16,2,4,3,7,5,9,11,20;22/E:(1,2)(3,4);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.4;/rA:30nHC3C3C3C3HC3HC3HB4CHHHCHHHNHH0CHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;s11;;s11;s23;s23;s23;s11;s27;s27;s27;/rC:.3368,.4669,.0705;1.4138,.3387,.0895;2.2468,1.4403,-.0604;1.9593,-.9292,.2694;3.6418,1.3197,-.0437;1.8014,2.4224,-.1919;3.3386,-1.0817,.293;1.3145,-1.7926,.3899;4.1593,.0318,.1333;3.7736,-2.0666,.4312;4.5788,2.6105,-.2562;6.1376,-.6894,-1.077;5.7275,-.1718,-1.9448;7.2252,-.5835,-1.0846;5.8858,-1.7561,-1.1521;6.1453,-.6932,1.3547;5.9096,-1.7629,1.432;7.232,-.579,1.3542;5.7382,-.1808,2.2277;5.601,-.0866,.1426;5.908,2.3452,.2309;5.8146,1.5032,.1603;4.8674,2.985,-1.7949;5.5981,3.7938,-1.9068;5.2071,2.1362,-2.3983;3.9305,3.3348,-2.2471;4.2821,3.8392,.7402;5.0121,4.6505,.6463;3.304,4.2676,.4851;4.2325,3.5435,1.7933; Me_Me-TS1 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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 12 12 16 16 16 16 21 23 23 23 27 27 27 2 3 4 5 6 7 8 9 11 9 10 20 21 22 23 27 13 14 15 20 17 18 19 20 22 24 25 26 28 29 30 1.0848 1.3892 1.3919 1.4003 1.0863 1.3879 1.0843 1.3992 1.6092 1.3925 1.0855 1.4466 1.4402 1.7107 1.6097 1.6095 1.0904 1.0928 1.0986 1.4624 1.0981 1.0927 1.0911 1.4606 0.8501 1.0957 1.0954 1.0975 1.0953 1.0979 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 21 21 22 22 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 12 11 11 11 24 24 25 11 11 11 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 22 23 27 23 27 23 27 27 14 15 20 15 20 20 18 19 20 19 20 20 12 16 16 24 25 26 25 26 26 28 29 30 29 30 30 119.9744 119.9347 120.0904 121.8495 118.9567 119.1936 119.4526 120.4403 120.1071 116.6952 120.626 122.662 119.7314 120.0084 120.2598 122.1791 116.4086 121.4123 110.1809 82.4902 114.6618 115.041 101.5784 95.8196 104.7035 118.462 116.5623 108.8315 108.6814 109.2731 108.7631 109.3306 111.9086 108.3811 108.7287 112.5178 108.8011 109.0798 109.2643 113.2063 114.2503 112.5946 112.889 113.6916 108.3639 107.9875 106.9755 106.5403 112.9243 108.5563 113.4266 106.548 108.2203 106.7673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 7 7 5 5 5 21 21 21 22 22 22 27 27 27 5 5 5 21 21 21 22 22 22 23 23 23 13 13 14 14 15 15 17 17 18 18 19 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 20 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 22 23 27 21 22 23 27 5 20 5 20 12 16 12 16 24 25 26 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 28 29 30 9 16 9 16 9 16 9 12 9 12 9 12 -179.9235 0.2214 0.3314 -179.5236 -179.9603 0.0789 -0.2152 179.8241 -0.0586 178.4894 179.7961 -1.6559 -0.1648 -179.9035 179.7961 0.0573 -0.333 179.6855 -178.8489 1.1697 160.9725 172.026 -85.1955 54.0577 -20.5684 -9.5149 93.2636 -127.4832 0.4499 -179.5695 -179.8119 0.1686 -106.5399 122.7963 73.4785 -57.1853 -173.3718 -49.9149 68.3294 -54.5842 68.8726 -172.883 -84.9877 38.4692 156.7135 48.0159 171.4727 -70.2829 173.2297 -68.8547 49.641 57.739 175.6546 -65.8496 78.1139 -163.9705 -45.4747 -48.3131 69.6025 -171.9018 50.7595 -177.7538 169.7746 -58.7386 -69.6623 61.8244 69.7839 -61.1791 -169.9112 59.1258 -51.0865 177.9505 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01679 0.00119 0.00147 0.00238 0.00326 0.00378 0.00565 0.01382 0.01559 0.01709 0.01769 0.01963 0.02259 0.02363 0.02522 0.02529 0.02747 0.02784 0.02831 0.02961 0.03307 0.03341 0.03413 0.04085 0.05299 0.06084 0.06118 0.06126 0.06174 0.08657 0.09860 0.10557 0.10717 0.10831 0.11071 0.11336 0.11753 0.11842 0.12269 0.12457 0.12689 0.12814 0.13520 0.14580 0.14943 0.15544 0.16268 0.17003 0.17429 0.18531 0.19070 0.19297 0.19532 0.20289 0.20642 0.22406 0.23860 0.24887 0.28830 0.32202 0.32460 0.32986 0.33100 0.33243 0.33401 0.33807 0.33847 0.33924 0.34006 0.34163 0.34435 0.34976 0.35502 0.35881 0.36070 0.36197 0.36220 0.37204 0.40239 0.43041 0.46313 0.48105 0.51375 0.65552 R13 R25 R14 A26 A20 1 0.42915 -0.42858 -0.36050 -0.20276 0.18143 A24 D44 D46 D48 A11 Angle between quadratic step and forces= 70.22 degrees. 1 2 0.00010530 0.00000002 0.00000002 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 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 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 2.04999 2.62526 2.63027 2.64627 2.05280 2.62284 2.04901 2.64416 3.04086 2.63136 2.05130 2.73368 2.72160 3.23285 3.04188 3.04149 2.06057 2.06503 2.07607 2.76347 2.07506 2.06491 2.06179 2.76013 1.60641 2.07049 2.07007 2.07398 2.06990 2.07465 2.06929 2.09395 2.09326 2.09597 2.12668 2.07619 2.08032 2.08484 2.10208 2.09626 2.03672 2.10532 2.14086 2.08971 2.09454 2.09893 2.13243 2.03171 2.11904 1.92302 1.43973 2.00123 2.00784 1.77288 1.67237 1.82742 2.06755 2.03440 1.89947 1.89685 1.90717 1.89827 1.90818 1.95317 1.89161 1.89767 1.96381 1.89894 1.90380 1.90702 1.97582 1.99404 1.96515 1.97028 1.98429 1.89131 1.88474 1.86707 1.85948 1.97090 1.89467 1.97967 1.85961 1.88880 1.86344 -3.14026 0.00386 0.00578 -3.13328 -3.14090 0.00138 -0.00376 3.13852 -0.00102 3.11523 3.13803 -0.02890 -0.00288 -3.13991 3.13803 0.00100 -0.00581 3.13610 -3.12150 0.02041 2.80950 3.00242 -1.48694 0.94349 -0.35899 -0.16607 1.62776 -2.22500 0.00785 -3.13408 -3.13831 0.00294 -1.85947 2.14320 1.28244 -0.99807 -3.02591 -0.87118 1.19257 -0.95267 1.20205 -3.01738 -1.48331 0.67141 2.73517 0.83803 2.99276 -1.22667 3.02343 -1.20174 0.86640 1.00774 3.06575 -1.14929 1.36335 -2.86182 -0.79368 -0.84322 1.21479 -3.00025 0.88592 -3.10239 2.96313 -1.02518 -1.21584 1.07904 1.21796 -1.06778 -2.96551 1.03194 -0.89163 3.10582 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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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0.00005 0.00005 0.00005 -0.00005 -0.00007 -0.00005 -0.00006 -0.00005 -0.00007 0.00005 0.00006 0.00005 0.00006 0.00005 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 -0.00015 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00004 -0.00005 0.00002 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 -0.00001 -0.00001 -0.00000 -0.00000 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 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00008 -0.00001 -0.00005 -0.00004 -0.00009 -0.00002 -0.00007 -0.00005 -0.00000 -0.00001 -0.00000 -0.00001 -0.00006 -0.00004 -0.00005 -0.00004 -0.00034 -0.00034 -0.00035 -0.00032 -0.00032 -0.00033 -0.00034 -0.00035 -0.00036 -0.00035 -0.00036 -0.00036 0.00004 0.00004 0.00003 0.00005 0.00005 0.00004 0.00001 0.00001 0.00001 0.00005 0.00005 0.00005 -0.00005 -0.00007 -0.00005 -0.00006 -0.00005 -0.00007 0.00005 0.00006 0.00005 0.00006 0.00005 0.00006 2.04999 2.62526 2.63027 2.64627 2.05280 2.62284 2.04901 2.64416 3.04086 2.63136 2.05130 2.73368 2.72154 3.23270 3.04188 3.04150 2.06057 2.06503 2.07607 2.76347 2.07506 2.06491 2.06179 2.76013 1.60639 2.07049 2.07007 2.07398 2.06990 2.07465 2.06929 2.09395 2.09326 2.09597 2.12667 2.07619 2.08032 2.08484 2.10208 2.09626 2.03672 2.10532 2.14085 2.08971 2.09454 2.09893 2.13243 2.03171 2.11905 1.92303 1.43974 2.00122 2.00785 1.77289 1.67233 1.82738 2.06757 2.03440 1.89947 1.89685 1.90718 1.89827 1.90818 1.95317 1.89161 1.89767 1.96381 1.89894 1.90380 1.90702 1.97582 1.99404 1.96514 1.97028 1.98429 1.89131 1.88474 1.86708 1.85947 1.97090 1.89467 1.97966 1.85961 1.88880 1.86344 -3.14026 0.00386 0.00578 -3.13328 -3.14090 0.00138 -0.00375 3.13852 -0.00102 3.11522 3.13804 -0.02891 -0.00288 -3.13991 3.13803 0.00100 -0.00581 3.13611 -3.12149 0.02044 2.80942 3.00241 -1.48700 0.94345 -0.35908 -0.16609 1.62769 -2.22505 0.00785 -3.13409 -3.13831 0.00293 -1.85953 2.14316 1.28239 -0.99811 -3.02625 -0.87152 1.19222 -0.95299 1.20173 -3.01771 -1.48366 0.67106 2.73481 0.83768 2.99240 -1.22703 3.02346 -1.20170 0.86643 1.00778 3.06580 -1.14925 1.36335 -2.86181 -0.79368 -0.84317 1.21484 -3.00020 0.88587 -3.10246 2.96308 -1.02525 -1.21589 1.07897 1.21801 -1.06772 -2.96546 1.03200 -0.89158 3.10588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000738 0.000105 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.368428e-09 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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 12 12 16 16 16 16 21 23 23 23 27 27 27 2 3 4 5 6 7 8 9 11 9 10 20 21 22 23 27 13 14 15 20 17 18 19 20 22 24 25 26 28 29 30 1.0848 1.3892 1.3919 1.4003 1.0863 1.3879 1.0843 1.3992 1.6092 1.3925 1.0855 1.4466 1.4402 1.7107 1.6097 1.6095 1.0904 1.0928 1.0986 1.4624 1.0981 1.0927 1.0911 1.4606 0.8501 1.0957 1.0954 1.0975 1.0953 1.0979 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 21 21 22 22 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 12 11 11 11 24 24 25 11 11 11 28 28 29 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 23 23 23 23 23 23 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 22 23 27 23 27 23 27 27 14 15 20 15 20 20 18 19 20 19 20 20 12 16 16 24 25 26 25 26 26 28 29 30 29 30 30 119.9744 119.9347 120.0904 121.8495 118.9567 119.1936 119.4526 120.4403 120.1071 116.6952 120.626 122.662 119.7314 120.0084 120.2598 122.1791 116.4086 121.4123 110.1809 82.4902 114.6618 115.041 101.5784 95.8196 104.7035 118.462 116.5623 108.8315 108.6814 109.2731 108.7631 109.3306 111.9086 108.3811 108.7287 112.5178 108.8011 109.0798 109.2643 113.2063 114.2503 112.5946 112.889 113.6916 108.3639 107.9875 106.9755 106.5403 112.9243 108.5563 113.4266 106.548 108.2203 106.7673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 7 7 5 5 5 21 21 21 22 22 22 27 27 27 5 5 5 21 21 21 22 22 22 23 23 23 13 13 14 14 15 15 17 17 18 18 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 20 20 20 20 20 20 20 20 20 20 20 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 22 23 27 21 22 23 27 5 20 5 20 12 16 12 16 24 25 26 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 28 29 30 9 16 9 16 9 16 9 12 9 12 9 -179.9235 0.2214 0.3314 -179.5236 -179.9603 0.0789 -0.2152 179.8241 -0.0586 178.4894 179.7961 -1.6559 -0.1648 -179.9035 179.7961 0.0573 -0.333 179.6855 -178.8489 1.1697 160.9725 172.026 -85.1955 54.0577 -20.5684 -9.5149 93.2636 -127.4832 0.4499 -179.5695 -179.8119 0.1686 -106.5399 122.7963 73.4785 -57.1853 -173.3718 -49.9149 68.3294 -54.5842 68.8726 -172.883 -84.9877 38.4692 156.7135 48.0159 171.4727 -70.2829 173.2297 -68.8547 49.641 57.739 175.6546 -65.8496 78.1139 -163.9705 -45.4747 -48.3131 69.6025 -171.9018 50.7595 -177.7538 169.7746 -58.7386 -69.6623 61.8244 69.7839 -61.1791 -169.9112 59.1258 -51.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.084808 0.000000 2.147706 1.389227 0.000000 2.149671 1.391881 2.409607 0.000000 3.415163 2.438045 1.400347 2.826065 0.000000 2.457165 2.138048 1.086293 3.386859 2.150572 0.000000 3.385040 2.400736 2.770862 1.387948 2.443778 3.857024 0.000000 2.482564 2.154590 3.394658 1.084288 3.910353 4.282680 2.147530 0.000000 3.847699 2.762912 2.383132 2.404637 1.399229 3.373477 1.392458 3.389298 0.000000 4.284906 3.386810 3.856342 2.147490 3.421950 4.942522 1.085501 2.474735 2.154210 0.000000 4.764098 3.911280 2.616529 4.434877 1.609152 2.784560 3.933476 5.519132 2.641491 4.795406 0.000000 6.025158 4.973041 4.550528 4.396442 3.366446 5.410039 3.140850 5.160542 2.428648 3.124012 3.740655 0.000000 5.790423 4.796520 4.273784 4.435784 3.192004 5.021595 3.397390 5.249060 2.611303 3.612873 3.451357 1.090408 0.000000 7.063079 6.000031 5.470766 5.448177 4.188820 6.264936 4.153451 6.210658 3.355775 4.050919 4.229783 1.092766 1.775490 0.000000 6.101462 5.091954 4.965021 4.257029 3.965439 5.921466 3.005205 4.824545 2.798127 2.657895 4.645215 1.098609 1.778578 1.781401 0.000000 6.060829 5.005215 4.664022 4.330868 3.503519 5.564920 3.025847 5.047427 2.441646 2.892033 3.995395 2.431696 3.366392 2.669835 2.735156 0.000000 6.154776 5.141038 5.089597 4.201361 4.101541 6.085269 2.893307 4.711882 2.823284 2.378252 4.873123 2.738524 3.737259 3.074862 2.584229 1.098077 0.000000 7.091267 6.024370 5.561647 5.394583 4.295227 6.394589 4.066667 6.117217 3.362363 3.876261 4.450387 2.668524 3.648660 2.438827 3.078912 1.092705 1.776655 0.000000 5.852208 4.852008 4.478139 4.321513 3.435891 5.303728 3.211387 5.054225 2.631478 3.262415 3.912149 3.367333 4.172428 3.652941 3.731795 1.091050 1.779192 1.775625 0.000000 5.293730 4.209061 3.691055 3.740112 2.418890 4.565544 2.476146 4.620170 1.446600 2.709748 2.911787 1.462366 2.092881 2.095376 2.131751 1.460598 2.137188 2.090638 2.091715 0.000000 5.881476 4.923783 3.782615 5.129894 2.502515 4.129019 4.283622 6.184428 2.901612 4.905049 1.440208 3.312391 3.331843 3.470285 4.328269 3.248276 4.280099 3.400920 3.224379 2.452756 0.000000 5.575722 4.552836 3.575244 4.559900 2.190081 4.132187 3.581944 5.582720 2.214953 4.121003 1.710748 2.538237 2.691542 2.809589 3.514354 2.521966 3.506261 2.787539 2.667549 1.604274 0.850075 0.000000 5.508772 4.741426 3.501709 5.295270 2.709631 3.505170 4.820234 6.342082 3.597333 5.627639 1.609694 3.953477 3.275343 4.335714 4.891695 5.008226 5.834527 5.311418 5.192458 3.705031 2.365570 2.629769 0.000000 6.531344 5.781935 4.492096 6.346923 3.663227 4.385912 5.806409 7.404813 4.514910 6.567969 2.272338 4.591082 3.967833 4.741750 5.608316 5.574026 6.490077 5.694358 5.736775 4.388352 2.600789 3.092946 1.095654 0.000000 5.709758 4.879469 3.835803 5.202128 2.942961 4.068009 4.592288 6.193712 3.454732 5.265358 2.282135 3.255048 2.409022 3.632531 4.142894 4.792734 5.510649 5.055098 5.200922 3.398839 2.728946 2.704770 1.095435 1.772489 0.000000 5.148867 4.557444 3.347478 5.329216 2.999857 3.096699 5.129104 6.331456 4.077784 6.030949 2.215580 4.736432 3.951771 5.249683 5.562277 5.839765 6.590799 6.260001 5.970818 4.495257 3.321156 3.563707 1.097504 1.762706 1.757562 0.000000 5.233209 4.572133 3.246275 5.324953 2.715193 3.005063 5.030470 6.375486 3.857436 5.935678 1.609490 5.220406 5.038449 5.617079 6.120442 4.938795 5.874563 5.347858 4.526920 4.184361 2.265995 2.853340 2.738360 2.956415 3.688560 3.049953 0.000000 6.300150 5.643506 4.295512 6.371388 3.667108 3.996953 5.981913 7.433107 4.724686 6.833651 2.272361 5.722793 5.520830 5.940403 6.711318 5.508259 6.523342 5.725118 5.135070 4.800097 2.507873 3.284115 2.958714 2.756058 3.953327 3.357514 1.095345 0.000000 4.839532 4.377842 3.067329 5.372261 3.013869 2.474054 5.352818 6.379076 4.335542 6.351738 2.218194 5.919455 5.611146 6.432104 6.755009 5.782579 6.637145 6.298727 5.361871 4.934829 3.246623 3.748343 3.047452 3.347863 4.059283 2.954236 1.097856 1.757862 0.000000 5.254501 4.595514 3.435517 5.243540 2.944246 3.332940 4.943930 6.241639 3.884980 5.791259 2.278357 5.457565 5.478275 5.854098 6.284462 4.669118 5.576784 5.117118 4.040528 4.216117 2.585414 3.054932 3.686494 3.952051 4.527656 4.057127 1.095020 1.774515 1.760107 0.000000 0.9837607 0.8811853 0.5802900 1 -471.442242890 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.66D-14 1.08D-09 XBig12= 7.85D+01 3.96D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.66D-14 1.08D-09 XBig12= 6.87D+00 3.44D-01. 90 vectors produced by pass 2 Test12= 1.66D-14 1.08D-09 XBig12= 1.30D-01 5.30D-02. 90 vectors produced by pass 3 Test12= 1.66D-14 1.08D-09 XBig12= 1.14D-03 5.63D-03. 90 vectors produced by pass 4 Test12= 1.66D-14 1.08D-09 XBig12= 8.13D-06 3.82D-04. 90 vectors produced by pass 5 Test12= 1.66D-14 1.08D-09 XBig12= 5.33D-08 2.08D-05. 87 vectors produced by pass 6 Test12= 1.66D-14 1.08D-09 XBig12= 3.02D-10 1.47D-06. 24 vectors produced by pass 7 Test12= 1.66D-14 1.08D-09 XBig12= 1.61D-12 1.40D-07. 3 vectors produced by pass 8 Test12= 1.66D-14 1.08D-09 XBig12= 8.44D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 654 with 93 vectors. Isotropic polarizability for W= 0.000000 164.84 Bohr**3. 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0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27259 0.49558 0.03103 -0.03966 0.01424 0.00438 0.00579 1.10441 0.88469 0.23185 0.23815 0.16819 0.75495 0.52154 0.53266 0.43100 0.45416 0.24492 0.15605 0.36445 0.16715 0.06571 -0.04678 0.02355 0.00413 0.00394 0.01120 0.02288 0.01676 1.10442 0.88470 0.23675 0.23080 0.16896 0.75468 0.53008 0.52135 0.43081 0.45771 0.18094 0.24957 0.37368 -0.06883 0.10700 0.15866 0.03730 0.00379 0.00947 0.00490 0.01916 0.02221 1.10440 0.88472 0.23520 0.23323 0.17086 0.75363 0.52749 0.52484 0.43679 0.45018 0.19439 0.22716 0.36879 0.19798 0.01153 0.05797 0.01897 0.00388 0.00901 0.00635 0.01732 0.02221 1.10450 0.88465 0.23699 0.23706 0.15555 0.75893 0.53725 0.54043 0.40346 0.44684 0.22419 0.18914 0.33291 -0.25443 -0.01605 -0.14005 -0.07239 0.00393 0.00915 0.00866 0.01775 0.01617 0.27340 0.49093 0.05066 -0.04715 0.00576 0.01280 0.00586 1.10438 0.88468 0.23892 0.23006 0.17258 0.75338 0.53179 0.51793 0.43905 0.44099 0.16294 0.22252 0.37151 0.00304 0.02059 0.03115 0.03114 0.00391 0.01071 0.00522 0.01656 0.02068 0.27252 0.49412 0.02752 -0.04534 0.00786 0.01066 0.00608 1.10447 0.88471 0.19877 0.24451 0.18532 0.75188 0.47718 0.53967 0.46514 0.40715 0.04399 0.20597 0.38290 -0.10522 0.16695 -0.19738 -0.01358 0.00585 0.00988 0.01166 0.03343 0.03274 0.27237 0.49051 0.04862 -0.03022 0.00603 0.01279 0.00612 1.13242 0.85457 0.10201 0.17691 0.18435 0.62323 0.26710 0.40428 0.41933 0.29458 0.12550 0.09676 0.14088 0.17980 0.02747 0.05664 0.02838 0.03297 0.02099 0.03053 0.02113 0.02768 1.10438 0.88487 0.22095 0.21694 0.19772 0.73931 0.52257 0.51684 0.48012 0.49004 0.31331 0.30776 0.21243 0.09435 0.03513 0.00087 -0.02941 0.01605 0.01037 0.01464 0.01775 0.00452 0.27248 0.47685 0.04141 0.01368 0.00578 0.00661 0.00944 0.27276 0.47939 0.04902 -0.00573 0.01300 0.00474 0.00354 0.27199 0.47822 0.05355 0.00382 0.00489 0.01259 0.00356 1.10437 0.88489 0.22078 0.21727 0.19833 0.73745 0.52225 0.51676 0.48127 0.49857 0.31841 0.30731 0.21260 0.09288 0.03041 -0.00428 -0.03031 0.01604 0.01042 0.01457 0.01778 0.00446 0.27227 0.47819 0.06072 0.00758 0.00495 0.01269 0.00364 0.27263 0.48024 0.04791 -0.00144 0.01297 0.00477 0.00354 0.27223 0.47824 0.03054 -0.00061 0.00571 0.00630 0.00939 1.09539 0.89600 0.24414 0.31128 0.23109 0.84100 0.57432 0.68277 0.55185 0.74986 0.34680 0.59342 0.34238 -0.35258 -0.03983 -0.01876 -0.05518 0.00813 0.00783 0.00767 0.00717 0.00387 0.26259 0.55865 0.11463 -0.03512 0.00467 0.01327 0.00254 0.21194 0.41315 0.15942 -0.04712 0.00317 0.03583 0.00114 1.10427 0.88491 0.20926 0.21029 0.22565 0.72842 0.49621 0.49530 0.53154 0.49250 0.34972 0.34991 0.35948 0.14045 0.02341 0.00252 -0.04661 0.00541 0.00553 0.00815 0.00402 0.00973 0.27005 0.48663 0.07558 0.01413 0.00825 0.00917 0.00624 0.27068 0.48755 0.09438 0.00266 0.00582 0.00966 0.00851 0.26776 0.48777 0.05955 -0.00889 0.01043 0.00593 0.00762 1.10426 0.88496 0.20947 0.21966 0.21630 0.72624 0.49553 0.51718 0.51039 0.50408 0.35747 0.35964 0.35139 0.10554 0.01338 -0.01127 -0.01899 0.01246 0.00173 0.00409 0.00412 0.01046 0.27011 0.48582 0.07250 -0.00208 0.00840 0.00968 0.00546 0.26785 0.48787 0.07135 -0.00519 0.01104 0.00711 0.00603 0.27014 0.48491 0.07060 -0.00631 0.00510 0.00633 0.01212 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 H C C C C H C H C H B C H H H C H H H N H H C H H H C H H H 0.216032 -0.355572 -0.418130 -0.456891 0.375362 0.207745 -0.213738 0.226576 0.164008 0.193775 -0.247498 -0.371527 0.173739 0.183286 0.171372 -0.372214 0.159956 0.179390 0.198191 -0.028620 0.078760 0.222463 -0.590055 0.129935 0.120741 0.169835 -0.578075 0.150101 0.153943 0.157109 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 16 20 23 27 C C C C C C B C C N C C -0.139540 -0.210385 -0.230314 0.375362 -0.019963 0.164008 -0.168739 0.156870 0.165323 0.193843 -0.169543 -0.116922 -0.00000 179.482 0.062 190.248 -2.481 -8.924 124.799 169.163 -1.903 176.453 0.237 -7.033 122.175 -325.5621 -13.9064 -5.0802 -0.0004 -0.0003 -0.0001 8.1627 51.6665 66.6908 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -325.5600 51.6487 66.6192 96.3121 135.6416 184.0805 198.0123 210.3414 217.2378 222.3028 242.2137 266.2172 279.3984 344.4719 361.8324 461.8256 494.9824 514.0838 527.0162 578.2002 583.4042 642.9028 685.4235 766.8416 774.3286 803.4421 805.6298 820.9669 865.7672 884.6962 900.9171 975.8554 981.7833 987.2846 1018.0536 1043.8168 1062.5145 1071.5398 1076.5750 1103.3573 1130.7523 1160.2492 1184.2002 1188.4799 1206.0996 1214.4735 1260.3547 1298.7856 1320.8262 1331.3046 1335.0530 1338.5678 1445.4460 1464.6913 1469.8490 1472.4082 1475.8273 1481.4440 1483.6171 1486.8005 1496.0201 1501.0160 1515.1035 1525.7279 1559.1159 1638.3519 1670.3466 2853.3365 3007.8119 3015.3905 3017.0050 3018.1519 3081.3929 3084.4380 3093.8326 3096.1647 3097.5542 3098.8889 3141.8685 3149.1788 3170.7465 3181.7354 3192.4642 3208.2698 1.3730 2.5373 2.8275 2.9113 3.0812 1.0944 1.3264 1.1828 1.4057 1.7056 1.3978 2.8798 2.2827 2.5085 3.1969 2.6143 3.0778 2.9843 2.5536 4.0939 3.2446 1.1775 3.4353 1.5882 3.6755 2.2581 1.6349 1.5816 1.3300 1.3779 1.4552 1.6329 1.6087 2.1045 1.3164 2.5025 1.7167 1.6767 1.8717 1.6102 1.9653 1.2819 1.5102 1.2582 1.5487 2.8248 3.3216 1.6523 5.0010 1.3435 1.3098 2.4527 1.1585 1.0531 1.1321 1.1376 1.0658 1.3420 1.0496 1.3530 1.0487 1.0655 1.2038 2.0893 1.0609 6.2182 5.9628 1.0171 1.0446 1.0372 1.0413 1.0404 1.0977 1.0972 1.1005 1.0931 1.0903 1.1013 1.1038 1.1026 1.0871 1.0881 1.0932 1.0985 0.0857 0.0040 0.0074 0.0159 0.0334 0.0218 0.0306 0.0308 0.0391 0.0497 0.0483 0.1202 0.1050 0.1754 0.2466 0.3285 0.4443 0.4647 0.4179 0.8064 0.6507 0.2868 0.9509 0.5503 1.2984 0.8588 0.6252 0.6281 0.5874 0.6354 0.6959 0.9162 0.9136 1.2086 0.8039 1.6065 1.1419 1.1343 1.2782 1.1550 1.4806 1.0168 1.2477 1.0471 1.3274 2.4547 3.1087 1.6422 5.1405 1.4030 1.3755 2.5892 1.4261 1.3311 1.4410 1.4531 1.3677 1.7353 1.3612 1.7622 1.3828 1.4144 1.6282 2.8655 1.5195 9.8340 9.8020 4.8788 5.5678 5.5566 5.5846 5.5837 6.1410 6.1504 6.2061 6.1739 6.1637 6.2312 6.4195 6.4427 6.4391 6.4903 6.5647 6.6620 1165.6483 1.8763 0.1993 0.2102 1.3348 1.3038 19.5477 35.2176 22.6388 1.4996 25.0900 14.1413 1.9856 29.8378 1.0139 49.3518 18.2393 16.8305 34.1822 7.3119 9.7657 8.0181 5.7110 57.5710 2.7480 12.8893 16.7271 11.6198 2.1157 77.6674 1.7013 11.8264 4.6538 13.2182 0.2280 39.6656 5.0676 26.4528 6.2477 30.4368 10.0953 9.3688 13.3690 7.5738 30.3295 20.1506 18.5715 10.4225 23.6518 53.9422 16.1432 17.1516 1.7653 0.7506 8.4882 7.2318 2.1219 7.9485 5.6738 0.4019 12.3753 29.3020 3.4566 53.8108 133.6927 7.0028 6.2120 2012.5427 33.4841 36.9248 4.8291 20.2499 14.8821 60.7571 62.8167 19.5059 52.8372 63.8031 18.2576 21.4692 12.5387 2.0365 32.0079 25.2871 0.01 0.02 -0.00 0.01 0.01 -0.00 0.02 0.00 0.01 0.00 0.01 -0.00 0.02 -0.01 0.01 0.02 0.00 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.04 -0.01 0.00 0.00 0.01 -0.01 -0.11 0.06 -0.04 -0.01 -0.05 0.01 0.00 -0.04 0.00 -0.00 -0.05 -0.01 0.02 -0.06 -0.06 -0.00 -0.05 -0.01 0.02 -0.06 0.05 -0.00 -0.05 0.00 0.01 -0.04 -0.01 0.01 -0.08 -0.00 0.20 0.47 0.16 0.08 0.79 0.06 0.01 0.01 0.00 -0.00 0.02 0.00 0.03 -0.01 0.05 0.02 -0.02 -0.03 -0.03 0.03 -0.00 -0.04 0.03 -0.01 -0.03 0.02 0.02 -0.01 -0.00 -0.01 -0.02 -0.01 0.07 -0.01 -0.01 0.05 -0.02 -0.00 0.04 -0.01 -0.01 0.04 -0.02 0.00 0.02 -0.03 -0.01 0.06 -0.01 -0.00 0.02 -0.00 -0.01 0.05 -0.02 0.00 0.01 -0.00 -0.00 0.02 0.01 -0.01 0.04 -0.01 0.14 -0.07 -0.06 0.18 -0.02 -0.02 0.19 -0.08 0.03 0.13 -0.13 0.01 -0.09 -0.07 0.05 -0.10 -0.18 0.01 -0.06 -0.07 0.00 -0.19 -0.02 -0.01 0.02 -0.01 -0.09 -0.02 0.26 -0.04 -0.04 0.15 0.21 -0.11 0.05 0.24 -0.13 0.10 0.27 -0.14 0.13 0.28 -0.11 -0.09 -0.13 0.07 -0.11 -0.09 0.04 -0.05 -0.07 0.08 -0.30 -0.31 0.16 -0.09 -0.01 -0.01 0.12 -0.01 -0.01 0.07 -0.02 0.01 0.14 0.01 -0.02 -0.09 -0.02 0.01 0.06 -0.03 0.02 0.25 0.01 -0.02 -0.15 0.01 -0.04 -0.16 -0.01 0.00 -0.07 0.02 -0.03 -0.25 0.00 0.00 0.06 -0.01 -0.17 0.00 -0.05 -0.34 -0.08 -0.01 -0.13 -0.04 0.04 -0.20 0.19 -0.00 0.20 0.01 -0.09 0.24 0.22 0.00 0.12 -0.05 0.06 0.40 -0.08 -0.00 0.02 -0.09 -0.05 -0.01 0.17 -0.01 -0.00 -0.02 0.07 -0.08 0.05 0.08 -0.09 0.05 0.11 -0.12 0.13 0.10 -0.11 -0.02 -0.03 0.05 -0.01 0.00 0.03 -0.00 0.00 0.07 -0.09 -0.10 0.10 0.00 0.00 0.01 0.08 0.00 0.01 0.04 0.00 0.02 0.14 0.00 -0.01 -0.12 0.00 0.01 0.09 0.01 0.04 0.24 0.00 -0.02 -0.14 0.00 -0.03 -0.22 0.00 0.00 -0.01 0.00 -0.03 -0.24 -0.00 0.00 0.00 0.10 0.12 0.05 0.17 0.19 0.06 0.10 0.13 0.14 0.12 0.12 -0.07 -0.08 -0.10 0.04 -0.06 -0.12 -0.09 -0.08 -0.08 0.14 -0.16 -0.20 0.06 0.01 0.01 0.06 0.04 0.02 -0.09 0.01 0.02 0.03 -0.14 -0.12 -0.06 -0.12 -0.16 -0.20 -0.25 -0.18 -0.04 -0.18 -0.11 0.03 0.09 0.09 -0.08 0.09 0.07 -0.23 0.07 0.07 -0.02 0.20 0.19 -0.05 -0.00 0.06 0.37 -0.00 0.03 0.19 -0.00 0.00 0.04 -0.01 0.02 0.12 0.00 -0.02 -0.12 0.00 0.01 0.10 -0.01 -0.01 -0.07 -0.01 0.03 0.22 -0.00 -0.02 -0.15 -0.01 -0.02 -0.10 -0.01 -0.01 -0.08 0.17 0.00 0.03 0.33 0.04 -0.02 0.18 -0.02 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