Gaussian 16 GINC-IRENE3556 ZOUBRITL Me_cyclo_DZ ES64L-G16RevC.01 16-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 180.95679999999993 0 1 AuxInfo=1/0/N:12,16,25,1,6,23,24,2,5,21,22,3,4,20,11/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3/rA:35nC3C3C3C3C3C3HHHHNCHHHCHHHBCCCCCHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s22;s23s24;s23;s23;s24;s24;s25;s25;s21;s21;s22;s22;/rC:-.7038,.8875,.2478;.6831,.9535,.3465;1.3911,2.1466,.185;.6517,3.3236,-.0595;-.7428,3.2596,-.135;-1.4155,2.0505,.006;-1.2145,-.0623,.3592;1.2275,.0315,.5261;-1.3202,4.1589,-.3076;-2.4975,2.029,-.0666;1.3392,4.5441,-.2735;2.1856,5.0042,.8142;2.8813,4.2281,1.1318;2.7848,5.8512,.4725;1.6026,5.3189,1.6945;.5864,5.632,-.8649;.0566,5.2835,-1.7531;-.1436,6.0872,-.1749;1.2857,6.4126,-1.1733;3.0379,2.0452,.1637;3.7434,1.5978,1.558;3.7042,1.5622,-1.2382;5.2741,1.691,1.4041;5.2385,1.659,-1.1298;5.8203,1.0297,.1374;5.7606,1.2622,2.292;5.5572,2.7528,1.3825;5.7001,1.2079,-2.0199;5.5217,2.721,-1.1429;6.9115,1.1243,.1209;5.6131,-.0467,.154;3.4429,2.2334,2.3647;3.4634,.5997,1.823;3.3807,2.1771,-2.0519;3.4173,.5578,-1.4699; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_cyclo.log NProcShared=64 Mem=60GB Chk=Me_cyclo_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=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_cyclo_DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 2 6 7 3 8 4 20 5 11 6 9 10 12 16 13 14 15 17 18 19 21 22 23 32 33 24 34 35 25 26 27 25 28 29 30 31 1.3919 1.3848 1.0841 1.3967 1.0856 1.4113 1.65 1.398 1.4171 1.3908 1.0825 1.0846 1.4531 1.4492 1.0895 1.0924 1.1018 1.0914 1.1028 1.0924 1.6255 1.6256 1.5412 1.07 1.07 1.5412 1.07 1.07 1.5298 1.0995 1.0992 1.5298 1.0995 1.0992 1.0954 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 11 13 13 14 11 11 11 17 17 18 3 3 21 20 20 20 23 23 32 20 20 20 24 24 34 21 21 21 25 25 26 22 22 22 25 25 28 23 23 23 24 24 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 32 33 32 33 33 24 34 35 34 35 35 25 26 27 26 27 27 25 28 29 28 29 29 24 30 31 30 31 31 118.9881 120.2412 120.7708 122.5055 118.1008 119.3665 117.8259 117.0575 124.8879 119.5946 119.3544 121.0099 121.1128 120.1739 118.7132 119.9519 120.5137 119.5324 116.2498 117.1464 111.7362 111.3805 109.3224 112.3506 107.0541 107.9714 108.5842 110.1541 113.4747 108.6131 108.6397 108.0147 107.7828 116.0469 116.0042 118.6891 109.1954 111.1755 110.8279 108.5618 109.9445 107.0907 109.1955 111.1733 110.8416 108.5636 109.9397 107.0817 114.2775 109.5881 108.4302 110.0055 108.0237 106.1776 114.268 109.5912 108.4369 110.0061 108.0227 106.1785 111.8569 109.3163 110.1473 109.3176 110.157 105.8616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 16 16 16 4 4 4 12 12 12 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 32 32 32 33 33 33 20 20 20 34 34 34 35 35 35 21 21 21 26 26 26 27 27 27 22 22 22 28 28 28 29 29 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 12 16 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 23 32 33 23 32 33 24 34 35 24 34 35 25 26 27 25 26 27 25 26 27 25 28 29 25 28 29 25 28 29 24 30 31 24 30 31 24 30 31 23 30 31 23 30 31 23 30 31 -1.2841 -179.3746 178.7114 0.6208 0.0374 -179.4437 -179.958 0.5608 1.344 -173.4338 179.4112 4.6335 -0.1814 -177.8739 174.1476 -3.545 -66.8875 79.5139 118.744 -94.8546 -1.0224 179.0999 176.631 -3.2466 -60.2738 163.928 122.0672 -13.731 1.1021 -179.4116 -179.0185 0.4678 52.4517 170.5525 -68.8289 -169.4515 -51.3508 69.2678 -49.2865 72.7579 -167.4003 173.0243 -64.9313 54.9105 -174.3716 -54.6135 64.3708 40.1661 159.9243 -81.0915 174.3473 54.5882 -64.3923 -40.1761 -159.9352 81.0843 -48.4045 -172.3813 72.1319 -169.7626 66.2606 -49.2263 73.3883 -50.5885 -166.0753 48.4195 172.3927 -72.1142 169.7762 -66.2507 49.2425 -73.3872 50.5859 166.0791 59.989 -178.7937 -62.8751 -176.258 -55.0407 60.8779 -60.7733 60.4441 176.3627 -59.9953 178.7881 62.8633 176.2542 55.0376 -60.8872 60.7686 -60.448 -176.3728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00167 0.00370 0.00533 0.00605 0.00700 0.01248 0.01543 0.01593 0.01850 0.01990 0.02063 0.02167 0.02186 0.02218 0.02239 0.02264 0.02645 0.02911 0.03164 0.03452 0.03750 0.04061 0.04795 0.04890 0.05484 0.05741 0.05895 0.06940 0.07175 0.07330 0.07402 0.07662 0.07993 0.08223 0.08265 0.08448 0.08648 0.09053 0.09798 0.12145 0.12649 0.15430 0.15781 0.15877 0.15936 0.15978 0.15990 0.16013 0.16043 0.16212 0.16444 0.16549 0.16936 0.18973 0.20023 0.21158 0.21820 0.21942 0.22288 0.22418 0.22904 0.25211 0.26252 0.26899 0.27656 0.28551 0.28743 0.28977 0.33323 0.33396 0.33724 0.33747 0.33780 0.33792 0.34133 0.34212 0.34467 0.34547 0.34674 0.34983 0.35340 0.35446 0.35505 0.35739 0.36242 0.37044 0.37095 0.37310 0.37793 0.38388 0.39617 0.41841 0.43926 0.45975 0.46713 0.47069 0.48000 0.51365 -6.88938721e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.63037 2.62572 2.05048 2.64964 2.05550 2.68330 2.95900 2.65117 2.65088 2.63008 2.04797 2.05283 2.74788 2.73479 2.06168 2.06998 2.08206 2.06447 2.08510 2.06681 2.99687 2.98926 2.91013 2.07101 2.08629 2.90762 2.06583 2.08845 2.89341 2.07160 2.07717 2.89323 2.07187 2.07713 2.07145 2.07744 2.06910 2.10615 2.10793 2.13982 2.07294 2.06964 2.05767 2.03522 2.18341 2.08291 2.09084 2.10941 2.10857 2.10237 2.07201 2.10586 2.09808 2.07892 2.07949 2.07130 1.95602 1.93963 1.92903 1.94302 1.88489 1.87349 1.89157 1.92806 1.97728 1.89561 1.89740 1.88226 1.88040 2.11175 2.13931 2.02419 1.97388 1.97210 1.84140 1.93690 1.88570 1.84435 1.99167 1.97701 1.79779 1.94831 1.88614 1.84817 1.95822 1.92791 1.90719 1.91988 1.89521 1.85205 1.95865 1.92963 1.90628 1.91907 1.89431 1.85247 1.95452 1.91626 1.90566 1.91745 1.90669 1.86084 -0.03186 -3.13053 3.11010 0.01142 -0.02083 -3.13449 3.12040 0.00674 0.07437 -2.94793 -3.11006 0.15082 -0.06478 3.08384 2.94640 -0.18817 -0.69359 2.30747 2.57691 -0.70521 0.01554 3.13357 -3.13315 -0.01512 -0.85629 2.93643 2.29243 -0.19803 0.02850 -3.14072 -3.08993 0.02403 0.40542 2.49796 -1.68204 2.93588 -1.25477 0.84842 -0.85227 1.28127 -2.91333 2.89730 -1.25235 0.83624 -2.61853 -0.39959 1.60715 0.65474 2.87368 -1.40277 2.63626 0.38112 -1.60697 -0.63929 -2.89443 1.40067 -0.84594 -2.99496 1.25702 -3.08328 1.05088 -0.98032 1.18552 -0.96350 -2.99471 0.80826 2.95781 -1.29322 3.07774 -1.05591 0.97625 -1.17993 0.96961 3.00177 1.04476 -3.10348 -1.06921 -3.08489 -0.94994 1.08432 -1.06513 1.06982 3.10409 -1.02016 3.12876 1.09322 3.10756 0.97329 -1.06225 1.08825 -1.04602 -3.08156 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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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-0.00004 -0.00006 -0.00005 -0.00004 -0.00006 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 2.63038 2.62572 2.05048 2.64964 2.05550 2.68329 2.95900 2.65116 2.65089 2.63008 2.04797 2.05283 2.74788 2.73480 2.06168 2.06998 2.08206 2.06447 2.08511 2.06681 2.99687 2.98926 2.91013 2.07101 2.08629 2.90763 2.06583 2.08845 2.89341 2.07160 2.07717 2.89323 2.07187 2.07713 2.07145 2.07744 2.06910 2.10615 2.10793 2.13982 2.07294 2.06965 2.05767 2.03524 2.18340 2.08292 2.09082 2.10942 2.10857 2.10238 2.07201 2.10586 2.09808 2.07892 2.07945 2.07129 1.95603 1.93962 1.92903 1.94303 1.88489 1.87350 1.89157 1.92805 1.97728 1.89561 1.89739 1.88227 1.88040 2.11176 2.13932 2.02417 1.97388 1.97211 1.84139 1.93690 1.88570 1.84435 1.99167 1.97703 1.79780 1.94829 1.88613 1.84817 1.95822 1.92791 1.90719 1.91988 1.89521 1.85205 1.95865 1.92962 1.90628 1.91908 1.89432 1.85246 1.95452 1.91625 1.90566 1.91745 1.90669 1.86084 -0.03185 -3.13053 3.11010 0.01142 -0.02083 -3.13449 3.12040 0.00674 0.07436 -2.94795 -3.11007 0.15081 -0.06476 3.08383 2.94642 -0.18817 -0.69364 2.30742 2.57685 -0.70527 0.01553 3.13357 -3.13314 -0.01510 -0.85634 2.93644 2.29236 -0.19805 0.02850 -3.14072 -3.08994 0.02402 0.40561 2.49814 -1.68186 2.93602 -1.25464 0.84855 -0.85228 1.28125 -2.91333 2.89736 -1.25230 0.83630 -2.61848 -0.39954 1.60720 0.65479 2.87373 -1.40271 2.63621 0.38108 -1.60703 -0.63934 -2.89447 1.40061 -0.84596 -2.99498 1.25701 -3.08331 1.05085 -0.98035 1.18549 -0.96353 -2.99473 0.80828 2.95782 -1.29321 3.07776 -1.05588 0.97627 -1.17991 0.96962 3.00178 1.04474 -3.10350 -1.06923 -3.08491 -0.94996 1.08430 -1.06515 1.06980 3.10407 -1.02014 3.12877 1.09323 3.10759 0.97332 -1.06222 1.08827 -1.04600 -3.08154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000384 0.000083 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.925681e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 2 6 7 3 8 4 20 5 11 6 9 10 12 16 13 14 15 17 18 19 21 22 23 32 33 24 34 35 25 26 27 25 28 29 30 31 1.3919 1.3895 1.0851 1.4021 1.0877 1.4199 1.5658 1.4029 1.4028 1.3918 1.0837 1.0863 1.4541 1.4472 1.091 1.0954 1.1018 1.0925 1.1034 1.0937 1.5859 1.5818 1.54 1.0959 1.104 1.5386 1.0932 1.1052 1.5311 1.0962 1.0992 1.531 1.0964 1.0992 1.0962 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 11 13 13 14 11 11 11 17 17 18 3 3 21 20 20 20 23 23 32 20 20 20 24 24 34 21 21 21 25 25 26 22 22 22 25 25 28 23 23 23 24 24 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 32 33 32 33 33 24 34 35 34 35 35 25 26 27 26 27 27 25 28 29 28 29 29 24 30 31 30 31 31 118.5506 120.6737 120.7756 122.6028 118.771 118.5818 117.8958 116.6097 125.1003 119.3421 119.7964 120.8602 120.8123 120.4571 118.7172 120.6568 120.2108 119.1133 119.1457 118.6768 112.0718 111.1324 110.5255 111.3269 107.9963 107.3429 108.3788 110.4694 113.2898 108.6105 108.7128 107.8458 107.7391 120.9945 122.5733 115.9774 113.095 112.9929 105.5044 110.9762 108.0427 105.6736 114.1145 113.2744 103.0057 111.6298 108.0681 105.8922 112.1979 110.4612 109.2742 110.001 108.5874 106.1145 112.2222 110.5596 109.2217 109.9548 108.5361 106.1385 111.9856 109.7934 109.1865 109.8616 109.2451 106.618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 16 16 16 4 4 4 12 12 12 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 32 32 32 33 33 33 20 20 20 34 34 34 35 35 35 21 21 21 26 26 26 27 27 27 22 22 22 28 28 28 29 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 12 16 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 23 32 33 23 32 33 24 34 35 24 34 35 25 26 27 25 26 27 25 26 27 25 28 29 25 28 29 25 28 29 24 30 31 24 30 31 24 30 31 23 30 31 23 30 31 23 30 -1.8254 -179.3664 178.1954 0.6545 -1.1933 -179.5929 178.7858 0.3863 4.2613 -168.9041 -178.1932 8.6413 -3.7114 176.6909 168.8162 -10.7814 -39.74 132.2085 147.6459 -40.4056 0.8902 179.5402 -179.5166 -0.8666 -49.0619 168.245 131.3467 -11.3464 1.6329 -179.9502 -177.0402 1.3768 23.2286 143.1224 -96.374 168.2135 -71.8928 48.6109 -48.8315 73.4112 -166.9213 166.0029 -71.7545 47.913 -150.0307 -22.895 92.0828 37.5139 164.6495 -80.3727 151.0467 21.8364 -92.0725 -36.6285 -165.8388 80.2523 -48.4686 -171.5986 72.0221 -176.6592 60.2109 -56.1685 67.9253 -55.2047 -171.584 46.3101 169.4698 -74.0961 176.3413 -60.499 55.9351 -67.6051 55.5545 171.9886 59.8601 -177.8163 -61.2614 -176.7513 -54.4278 62.1272 -61.0274 61.2961 177.8511 -58.4508 179.2646 62.6368 178.0502 55.7655 -60.8622 62.3518 -59.9328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 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 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 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 5 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 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. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential 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2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 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 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0.34981 0.00329 0.00226 0.00557 0.53017 0.36070 0.00223 0.00593 0.00307 0.53144 0.34826 0.00640 0.00248 0.00225 0.52915 0.35591 0.00224 0.00586 0.00303 0.52553 0.35336 0.00338 0.00260 0.00594 0.51768 0.34941 0.00262 0.00656 0.00331 0.52265 0.34411 0.00359 0.00483 0.00405 0.51730 0.35485 0.00265 0.00534 0.00456 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H H H H N C H H H C H H H B C C C C C H H H H H H H H H H -0.131872 -0.181473 -0.003293 0.230055 -0.157346 -0.141207 0.120215 0.113093 0.116825 0.126049 -0.470659 -0.214854 0.132912 0.136150 0.120963 -0.220216 0.143028 0.113749 0.134942 0.276522 -0.348211 -0.335578 -0.220783 -0.218350 -0.215787 0.108295 0.103633 0.106660 0.097906 0.109160 0.103808 0.109183 0.120406 0.120780 0.115297 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 51 52 53 54 55 56 57 58 59 60 O O O O O V V V V V -0.361417 -0.350241 -0.345805 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180.95679999999993 AuxInfo=1/0/N:12,16,25,1,6,23,24,2,5,21,22,3,4,20,11/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3/rA:35nC3C3C3C3C3C3HHHHNCHHHCHHHBCCCCCHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s22;s23s24;s23;s23;s24;s24;s25;s25;s21;s21;s22;s22;/rC:-.8592,1.0049,.785;.5316,.9798,.8341;1.3235,2.0347,.3585;.6641,3.2031,-.1064;-.7379,3.231,-.1475;-1.4855,2.1369,.2781;-1.4408,.1586,1.1355;1.0259,.0913,1.2206;-1.2599,4.116,-.492;-2.5697,2.188,.2335;1.4184,4.3091,-.5256;2.4873,4.802,.3281;2.8433,4.022,1.0027;3.3361,5.1404,-.2759;2.1464,5.6444,.951;.7475,5.3803,-1.2304;.1295,4.9788,-2.0369;.1144,6.0037,-.5761;1.504,6.0301,-1.6795;2.8594,1.7571,.2325;3.6311,.9191,1.3358;3.6871,2.122,-1.0652;5.1074,1.3313,1.4845;5.1678,2.4426,-.7969;5.8227,1.4182,.1336;5.6356,.6331,2.1443;5.1621,2.3141,1.9738;5.7256,2.5028,-1.7389;5.2446,3.4359,-.3324;6.877,1.6756,.2877;5.8074,.4299,-.3475;3.1236,.9205,2.3071;3.6019,-.1275,.9855;3.2124,2.8931,-1.6777;3.6401,1.1917,-1.66; Gaussian 16 GINC-IRENE3556 ZOUBRITL Me_cyclo_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 0 0 0 0 0 180.95679999999993 AuxInfo=1/0/N:12,16,25,1,6,23,24,2,5,21,22,3,4,20,11/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3/rA:35nC3C3C3C3C3C3HHHHNCHHHCHHHBCCCCCHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s22;s23s24;s23;s23;s24;s24;s25;s25;s21;s21;s22;s22;/rC:-.8592,1.0049,.785;.5316,.9798,.8341;1.3235,2.0347,.3585;.6641,3.2031,-.1064;-.7379,3.231,-.1475;-1.4855,2.1369,.2781;-1.4408,.1586,1.1355;1.0259,.0913,1.2206;-1.2599,4.116,-.492;-2.5697,2.188,.2335;1.4184,4.3091,-.5256;2.4873,4.802,.3281;2.8433,4.022,1.0027;3.3361,5.1404,-.2759;2.1464,5.6444,.951;.7475,5.3803,-1.2304;.1295,4.9788,-2.0369;.1144,6.0037,-.5761;1.504,6.0301,-1.6795;2.8594,1.7571,.2325;3.6311,.9191,1.3358;3.6871,2.122,-1.0652;5.1074,1.3313,1.4846;5.1678,2.4426,-.7969;5.8227,1.4182,.1336;5.6356,.6331,2.1443;5.1621,2.3141,1.9738;5.7256,2.5028,-1.7389;5.2446,3.4359,-.3324;6.877,1.6756,.2877;5.8074,.4299,-.3475;3.1236,.9205,2.3071;3.6019,-.1275,.9855;3.2124,2.8931,-1.6777;3.6401,1.1917,-1.66; Me_cyclo_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 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 2 6 7 3 8 4 20 5 11 6 9 10 12 16 13 14 15 17 18 19 21 22 23 32 33 24 34 35 25 26 27 25 28 29 30 31 1.3919 1.3895 1.0851 1.4021 1.0877 1.4199 1.5658 1.4029 1.4028 1.3918 1.0837 1.0863 1.4541 1.4472 1.091 1.0954 1.1018 1.0925 1.1034 1.0937 1.5859 1.5818 1.54 1.0959 1.104 1.5386 1.0932 1.1052 1.5311 1.0962 1.0992 1.531 1.0964 1.0992 1.0962 1.0993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 11 13 13 14 11 11 11 17 17 18 3 3 21 20 20 20 23 23 32 20 20 20 24 24 34 21 21 21 25 25 26 22 22 22 25 25 28 23 23 23 24 24 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 32 33 32 33 33 24 34 35 34 35 35 25 26 27 26 27 27 25 28 29 28 29 29 24 30 31 30 31 31 118.5506 120.6737 120.7756 122.6028 118.771 118.5818 117.8958 116.6097 125.1003 119.3421 119.7964 120.8602 120.8123 120.4571 118.7172 120.6568 120.2108 119.1133 119.1457 118.6768 112.0718 111.1324 110.5255 111.3269 107.9963 107.3429 108.3788 110.4694 113.2898 108.6105 108.7128 107.8458 107.7391 120.9945 122.5733 115.9774 113.095 112.9929 105.5044 110.9762 108.0427 105.6736 114.1145 113.2744 103.0057 111.6298 108.0681 105.8922 112.1979 110.4612 109.2742 110.001 108.5874 106.1145 112.2222 110.5596 109.2217 109.9548 108.5361 106.1385 111.9856 109.7934 109.1865 109.8616 109.2451 106.618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 16 16 16 4 4 4 12 12 12 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 32 32 32 33 33 33 20 20 20 34 34 34 35 35 35 21 21 21 26 26 26 27 27 27 22 22 22 28 28 28 29 29 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 12 16 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 23 32 33 23 32 33 24 34 35 24 34 35 25 26 27 25 26 27 25 26 27 25 28 29 25 28 29 25 28 29 24 30 31 24 30 31 24 30 31 23 30 31 23 30 31 23 30 31 -1.8254 -179.3664 178.1954 0.6545 -1.1933 -179.5929 178.7858 0.3863 4.2613 -168.9041 -178.1932 8.6413 -3.7114 176.6909 168.8162 -10.7814 -39.74 132.2085 147.6459 -40.4056 0.8902 179.5402 -179.5166 -0.8666 -49.0619 168.245 131.3467 -11.3464 1.6329 -179.9502 -177.0402 1.3768 23.2286 143.1224 -96.374 168.2135 -71.8928 48.6109 -48.8315 73.4112 -166.9213 166.0029 -71.7545 47.913 -150.0307 -22.895 92.0828 37.5139 164.6495 -80.3727 151.0467 21.8364 -92.0725 -36.6285 -165.8388 80.2523 -48.4686 -171.5986 72.0221 -176.6592 60.2109 -56.1685 67.9253 -55.2047 -171.584 46.3101 169.4698 -74.0961 176.3413 -60.499 55.9351 -67.6051 55.5545 171.9886 59.8601 -177.8163 -61.2614 -176.7513 -54.4278 62.1272 -61.0274 61.2961 177.8511 -58.4508 179.2646 62.6368 178.0502 55.7655 -60.8622 62.3518 -59.9328 -176.5605 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00067 0.00178 0.00298 0.00478 0.00507 0.00702 0.00873 0.01095 0.01295 0.01375 0.01638 0.01802 0.02096 0.02189 0.02486 0.02553 0.02717 0.02852 0.02953 0.03000 0.03074 0.03675 0.03952 0.04002 0.04012 0.04385 0.04456 0.05527 0.05968 0.06139 0.06376 0.06429 0.06469 0.06756 0.06858 0.07040 0.07362 0.07745 0.08030 0.08126 0.10420 0.10921 0.11215 0.11908 0.12419 0.12846 0.12948 0.13484 0.14310 0.16493 0.16644 0.16821 0.17310 0.17488 0.17711 0.18713 0.19233 0.19657 0.20408 0.20525 0.21462 0.22185 0.23015 0.25548 0.25677 0.26685 0.27557 0.28045 0.28287 0.29269 0.31673 0.32039 0.32112 0.32347 0.32936 0.33087 0.33130 0.33768 0.33797 0.33810 0.33983 0.34217 0.34455 0.34695 0.34823 0.34933 0.36114 0.36295 0.36653 0.36760 0.37075 0.39244 0.39798 0.40557 0.46312 0.48051 0.49702 0.51415 0.52983 Angle between quadratic step and forces= 76.74 degrees. 1 2 0.00007268 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.63037 2.62572 2.05048 2.64964 2.05550 2.68330 2.95900 2.65117 2.65088 2.63008 2.04797 2.05283 2.74788 2.73479 2.06168 2.06998 2.08206 2.06447 2.08510 2.06681 2.99687 2.98926 2.91013 2.07101 2.08629 2.90762 2.06583 2.08845 2.89341 2.07160 2.07717 2.89323 2.07187 2.07713 2.07145 2.07744 2.06910 2.10615 2.10793 2.13982 2.07294 2.06964 2.05767 2.03522 2.18341 2.08291 2.09084 2.10941 2.10857 2.10237 2.07201 2.10586 2.09808 2.07892 2.07949 2.07130 1.95602 1.93963 1.92903 1.94302 1.88489 1.87349 1.89157 1.92806 1.97728 1.89561 1.89740 1.88226 1.88040 2.11175 2.13931 2.02419 1.97388 1.97210 1.84140 1.93690 1.88570 1.84435 1.99167 1.97701 1.79779 1.94831 1.88614 1.84817 1.95822 1.92791 1.90719 1.91988 1.89521 1.85205 1.95865 1.92963 1.90628 1.91907 1.89431 1.85247 1.95452 1.91626 1.90566 1.91745 1.90669 1.86084 -0.03186 -3.13053 3.11010 0.01142 -0.02083 -3.13449 3.12040 0.00674 0.07437 -2.94793 -3.11006 0.15082 -0.06478 3.08384 2.94640 -0.18817 -0.69359 2.30747 2.57691 -0.70521 0.01554 3.13357 -3.13315 -0.01512 -0.85629 2.93643 2.29243 -0.19803 0.02850 -3.14072 -3.08993 0.02403 0.40542 2.49796 -1.68204 2.93588 -1.25477 0.84842 -0.85227 1.28127 -2.91333 2.89730 -1.25235 0.83624 -2.61853 -0.39959 1.60715 0.65474 2.87368 -1.40277 2.63626 0.38112 -1.60697 -0.63929 -2.89443 1.40067 -0.84594 -2.99496 1.25702 -3.08328 1.05088 -0.98032 1.18552 -0.96350 -2.99471 0.80826 2.95781 -1.29322 3.07774 -1.05591 0.97625 -1.17993 0.96961 3.00177 1.04476 -3.10348 -1.06921 -3.08489 -0.94994 1.08432 -1.06513 1.06982 3.10409 -1.02016 3.12876 1.09322 3.10756 0.97329 -1.06225 1.08825 -1.04602 -3.08156 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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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0.00013 0.00011 0.00012 0.00003 0.00002 0.00002 0.00007 0.00006 0.00007 0.00004 0.00005 0.00004 0.00004 0.00005 0.00005 -0.00005 -0.00004 -0.00007 -0.00005 -0.00004 -0.00007 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00002 0.00005 0.00004 0.00003 0.00003 0.00003 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00000 0.00002 -0.00001 -0.00000 0.00001 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-0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 2.63038 2.62572 2.05048 2.64964 2.05549 2.68329 2.95900 2.65116 2.65089 2.63008 2.04797 2.05283 2.74788 2.73479 2.06168 2.06998 2.08206 2.06447 2.08511 2.06681 2.99687 2.98926 2.91013 2.07101 2.08630 2.90764 2.06583 2.08845 2.89341 2.07160 2.07717 2.89322 2.07187 2.07713 2.07145 2.07744 2.06910 2.10615 2.10793 2.13982 2.07294 2.06965 2.05767 2.03524 2.18339 2.08292 2.09082 2.10942 2.10857 2.10237 2.07201 2.10586 2.09808 2.07892 2.07945 2.07130 1.95604 1.93961 1.92903 1.94303 1.88489 1.87350 1.89157 1.92805 1.97729 1.89562 1.89739 1.88227 1.88040 2.11175 2.13933 2.02417 1.97389 1.97211 1.84138 1.93690 1.88570 1.84435 1.99167 1.97704 1.79780 1.94829 1.88612 1.84817 1.95823 1.92791 1.90719 1.91988 1.89521 1.85205 1.95865 1.92962 1.90628 1.91908 1.89432 1.85246 1.95452 1.91625 1.90566 1.91745 1.90669 1.86084 -0.03185 -3.13054 3.11010 0.01142 -0.02082 -3.13449 3.12041 0.00674 0.07436 -2.94796 -3.11007 0.15080 -0.06476 3.08382 2.94643 -0.18817 -0.69363 2.30744 2.57686 -0.70526 0.01553 3.13356 -3.13313 -0.01510 -0.85633 2.93642 2.29236 -0.19807 0.02850 -3.14072 -3.08994 0.02403 0.40558 2.49811 -1.68189 2.93601 -1.25465 0.84854 -0.85224 1.28129 -2.91330 2.89737 -1.25229 0.83631 -2.61849 -0.39954 1.60719 0.65478 2.87373 -1.40272 2.63622 0.38108 -1.60703 -0.63934 -2.89448 1.40060 -0.84594 -2.99496 1.25702 -3.08331 1.05086 -0.98034 1.18550 -0.96352 -2.99472 0.80829 2.95783 -1.29320 3.07778 -1.05586 0.97629 -1.17990 0.96964 3.00179 1.04472 -3.10351 -1.06924 -3.08493 -0.94997 1.08429 -1.06516 1.06979 3.10406 -1.02015 3.12877 1.09323 3.10759 0.97332 -1.06222 1.08827 -1.04600 -3.08154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000322 0.000073 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.974105e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 2 6 7 3 8 4 20 5 11 6 9 10 12 16 13 14 15 17 18 19 21 22 23 32 33 24 34 35 25 26 27 25 28 29 30 31 1.3919 1.3895 1.0851 1.4021 1.0877 1.4199 1.5658 1.4029 1.4028 1.3918 1.0837 1.0863 1.4541 1.4472 1.091 1.0954 1.1018 1.0925 1.1034 1.0937 1.5859 1.5818 1.54 1.0959 1.104 1.5386 1.0932 1.1052 1.5311 1.0962 1.0992 1.531 1.0964 1.0992 1.0962 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 11 13 13 14 11 11 11 17 17 18 3 3 21 20 20 20 23 23 32 20 20 20 24 24 34 21 21 21 25 25 26 22 22 22 25 25 28 23 23 23 24 24 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 32 33 32 33 33 24 34 35 34 35 35 25 26 27 26 27 27 25 28 29 28 29 29 24 30 31 30 31 31 118.5506 120.6737 120.7756 122.6028 118.771 118.5818 117.8958 116.6097 125.1003 119.3421 119.7964 120.8602 120.8123 120.4571 118.7172 120.6568 120.2108 119.1133 119.1457 118.6768 112.0718 111.1324 110.5255 111.3269 107.9963 107.3429 108.3788 110.4694 113.2898 108.6105 108.7128 107.8458 107.7391 120.9945 122.5733 115.9774 113.095 112.9929 105.5044 110.9762 108.0427 105.6736 114.1145 113.2744 103.0057 111.6298 108.0681 105.8922 112.1979 110.4612 109.2742 110.001 108.5874 106.1145 112.2222 110.5596 109.2217 109.9548 108.5361 106.1385 111.9856 109.7934 109.1865 109.8616 109.2451 106.618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 16 16 16 4 4 4 12 12 12 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 32 32 32 33 33 33 20 20 20 34 34 34 35 35 35 21 21 21 26 26 26 27 27 27 22 22 22 28 28 28 29 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 12 16 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 23 32 33 23 32 33 24 34 35 24 34 35 25 26 27 25 26 27 25 26 27 25 28 29 25 28 29 25 28 29 24 30 31 24 30 31 24 30 31 23 30 31 23 30 31 23 30 -1.8254 -179.3664 178.1954 0.6545 -1.1933 -179.5929 178.7858 0.3863 4.2613 -168.9041 -178.1932 8.6413 -3.7114 176.6909 168.8162 -10.7814 -39.74 132.2085 147.6459 -40.4056 0.8902 179.5402 -179.5166 -0.8666 -49.0619 168.245 131.3467 -11.3464 1.6329 -179.9502 -177.0402 1.3768 23.2286 143.1224 -96.374 168.2135 -71.8928 48.6109 -48.8315 73.4112 -166.9213 166.0029 -71.7545 47.913 -150.0307 -22.895 92.0828 37.5139 164.6495 -80.3727 151.0467 21.8364 -92.0725 -36.6285 -165.8388 80.2523 -48.4686 -171.5986 72.0221 -176.6592 60.2109 -56.1685 67.9253 -55.2047 -171.584 46.3101 169.4698 -74.0961 176.3413 -60.499 55.9351 -67.6051 55.5545 171.9886 59.8601 -177.8163 -61.2614 -176.7513 -54.4278 62.1272 -61.0274 61.2961 177.8511 -58.4508 179.2646 62.6368 178.0502 55.7655 -60.8622 62.3518 -59.9328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.391933 0.000000 2.450841 1.402131 0.000000 2.819109 2.417681 1.419939 0.000000 2.416565 2.764618 2.436555 1.402938 0.000000 1.389472 2.390986 2.812031 2.430146 1.391778 0.000000 1.085070 2.157743 3.430014 3.904153 3.402925 2.156594 0.000000 2.139639 1.087721 2.146717 3.402233 3.852328 3.373418 2.469117 0.000000 3.386831 3.847621 3.424864 2.164278 1.083738 2.135648 4.282886 4.935240 0.000000 2.151678 3.382118 3.898238 3.406406 2.142037 1.086313 2.491309 4.277729 2.441140 0.000000 4.221718 3.703942 2.442056 1.402788 2.440293 3.714436 5.306711 4.581801 2.685486 4.580406 0.000000 5.081931 4.323186 3.002266 2.463570 3.618903 4.784202 6.135434 5.012292 3.896788 5.693440 1.454115 0.000000 4.781091 3.824538 2.583450 2.578640 3.843686 4.776741 5.770378 4.335979 4.368029 5.766788 2.109173 1.090994 0.000000 5.985746 5.138881 3.754855 3.304775 4.501172 5.707578 7.044877 5.750680 4.713807 6.622329 2.105060 1.095386 1.768779 0.000000 5.530513 4.937608 3.749505 3.045514 3.918004 5.093755 6.557194 5.671482 4.002674 5.890946 2.119837 1.101780 1.766584 1.781809 0.000000 5.078168 4.865509 3.748305 2.451639 2.828224 4.216843 6.136200 5.835964 2.484637 4.830911 1.447190 2.406309 3.350262 2.769420 2.604855 0.000000 4.973218 4.939260 3.978888 2.676898 2.716112 4.005515 5.980385 5.941581 2.249800 4.497682 2.096098 3.344189 4.185600 3.661914 3.665834 1.092469 0.000000 5.271477 5.234686 4.253049 2.892374 2.932239 4.271008 6.285991 6.246206 2.336483 4.734911 2.138815 2.809283 3.723778 3.348831 2.567090 1.103390 1.784493 0.000000 6.075489 5.724454 4.488856 3.342463 3.899803 5.284562 7.146426 6.626367 3.565540 5.917461 2.073840 2.550653 3.608438 2.473582 2.735186 1.093711 1.766926 1.774556 0.000000 3.833943 2.526775 1.565836 2.650474 3.906079 4.361704 4.675747 2.667000 4.801898 5.446163 3.027163 3.069067 2.392328 3.454370 4.016998 4.441583 4.793902 5.120735 4.873553 0.000000 4.524751 3.140372 2.743052 4.012392 5.160725 5.364801 5.132512 2.735956 6.122342 6.424544 4.455618 4.171395 3.218584 4.528123 4.968020 5.899361 6.333778 6.471071 6.303878 1.585874 0.000000 5.033910 3.856032 2.760639 3.350602 4.653264 5.344206 5.915568 4.053463 5.364471 6.390493 3.197070 3.250124 2.932256 3.139594 4.341263 4.391441 4.664923 5.298130 4.518458 1.581850 2.686052 0.000000 6.016317 4.635097 4.010022 5.077119 6.359238 6.750598 6.661537 4.273846 7.225234 7.825380 5.149397 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3.186137 3.913572 5.060988 5.560722 5.890526 4.042590 5.824612 6.568080 3.992567 4.279692 3.966747 4.195287 5.373578 5.108412 5.177671 6.062998 5.288992 2.123790 3.008124 1.105161 3.472801 2.154899 2.834039 4.332009 4.096430 2.464617 3.061552 3.808545 2.645743 4.009742 2.956352 1.754452 0.000000 0.9329659 0.4344771 0.3267045 1 -586.884905348 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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=2412574028. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 8.40D+01 3.71D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 5.39D+00 3.86D-01. 105 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 9.75D-02 5.99D-02. 105 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 8.76D-04 3.03D-03. 105 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 4.89D-06 2.41D-04. 105 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 2.08D-08 1.32D-05. 80 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.01D-10 9.55D-07. 13 vectors produced by pass 7 Test12= 1.40D-14 1.00D-09 XBig12= 4.36D-13 4.67D-08. 3 vectors produced by pass 8 Test12= 1.40D-14 1.00D-09 XBig12= 1.78D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 726 with 108 vectors. Isotropic polarizability for W= 0.000000 174.37 Bohr**3. 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0.72957 0.57835 0.50642 0.27626 0.20958 0.38319 0.00489 0.00336 0.00663 0.01236 0.00891 0.53279 0.33486 0.00344 0.00543 0.00328 0.53352 0.34129 0.00317 0.00572 0.00320 0.53203 0.33855 0.00315 0.00599 0.00346 0.53368 0.32830 0.00750 0.00199 0.00248 1.99710 0.74654 0.83558 0.80159 0.89519 0.82705 0.42662 0.38182 0.52039 0.00549 0.00790 0.00789 0.00709 0.01042 1.99640 0.65880 0.67368 0.71972 0.69066 0.56206 0.24946 0.33575 0.28180 0.00412 0.01241 0.01325 0.00925 0.00749 0.52969 0.32595 0.00253 0.00470 0.00421 0.52895 0.32415 0.00487 0.00258 0.00330 0.52805 0.34024 0.00213 0.00500 0.00361 1.99633 0.65688 0.71530 0.67519 0.70254 0.55610 0.31805 0.25236 0.30108 0.00539 0.01076 0.01240 0.00360 0.01425 0.52849 0.31753 0.00374 0.00238 0.00483 0.52736 0.34812 0.00371 0.00350 0.00355 0.52965 0.32455 0.00419 0.00363 0.00303 1.99667 0.55811 0.61873 0.24410 0.53706 0.35436 0.11935 0.11102 0.13167 0.01143 0.01486 0.00796 0.01046 0.00770 1.99700 0.64304 0.69195 0.69950 0.71711 0.60220 0.27521 0.35644 0.33778 0.00604 0.00723 0.00354 0.00780 0.00336 1.99699 0.64340 0.69243 0.68643 0.73269 0.59895 0.26408 0.34276 0.34976 0.00246 0.00569 0.00775 0.00763 0.00456 1.99680 0.64745 0.68108 0.70425 0.69433 0.58250 0.26620 0.33446 0.27491 0.00573 0.00887 0.00935 0.00883 0.00603 1.99680 0.64770 0.68404 0.69311 0.70286 0.58034 0.27012 0.29602 0.30858 0.00616 0.01006 0.00705 0.01054 0.00499 1.99677 0.64818 0.70167 0.69660 0.69003 0.57752 0.30513 0.30532 0.25676 0.00804 0.00621 0.00941 0.01072 0.00344 0.53235 0.34824 0.00317 0.00411 0.00383 0.53040 0.35484 0.00219 0.00581 0.00313 0.53242 0.34981 0.00329 0.00226 0.00557 0.53017 0.36070 0.00223 0.00593 0.00307 0.53144 0.34826 0.00640 0.00248 0.00225 0.52915 0.35591 0.00224 0.00586 0.00303 0.52553 0.35336 0.00338 0.00260 0.00594 0.51768 0.34941 0.00262 0.00656 0.00331 0.52265 0.34411 0.00359 0.00483 0.00405 0.51730 0.35485 0.00265 0.00534 0.00456 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H H H H N C H H H C H H H B C C C C C H H H H H H H H H H -0.131872 -0.181474 -0.003293 0.230055 -0.157346 -0.141207 0.120215 0.113093 0.116825 0.126049 -0.470659 -0.214854 0.132912 0.136150 0.120963 -0.220216 0.143028 0.113749 0.134942 0.276522 -0.348211 -0.335578 -0.220783 -0.218350 -0.215787 0.108295 0.103633 0.106660 0.097906 0.109160 0.103808 0.109183 0.120406 0.120780 0.115297 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 16 20 21 22 23 24 25 C C C C C C N C C B C C C C C -0.011657 -0.068380 -0.003293 0.230055 -0.040521 -0.015158 -0.470659 0.175170 0.171503 0.276522 -0.118622 -0.099501 -0.008855 -0.013785 -0.002819 0.00000 216.690 2.211 182.470 -1.500 -28.435 123.938 190.491 4.840 178.780 -1.180 -22.961 129.168 -8.1819 -4.6883 -0.0006 -0.0004 0.0002 5.7142 40.7037 52.3099 78.3054 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.6882 52.2894 78.2908 87.6801 117.0548 147.6324 154.9467 209.5710 223.1224 263.4850 293.6896 315.1221 330.1744 340.3741 396.7102 406.4450 413.6796 478.4242 493.2702 532.3389 549.6174 566.0721 639.4920 667.3450 702.5429 761.0967 771.1229 789.7056 838.0653 849.8871 871.2010 885.1738 903.2293 920.6243 974.6819 994.0588 998.5538 1006.3940 1027.1400 1044.9767 1049.7853 1089.2636 1095.2756 1099.1984 1124.9438 1137.9987 1154.7889 1170.5605 1171.7834 1200.2055 1202.5435 1220.0408 1233.8725 1269.3790 1290.8882 1306.8025 1319.3002 1346.6011 1349.3198 1359.9488 1376.7114 1398.1541 1401.5627 1403.4714 1458.5332 1461.6331 1464.5272 1481.1704 1491.9774 1501.7874 1504.7482 1509.8766 1511.6788 1518.2222 1524.1665 1535.5187 1553.4276 1648.8949 1678.5569 2984.6178 2995.2544 3000.2579 3006.8751 3038.3091 3040.3072 3042.2978 3089.0086 3092.8879 3096.0608 3098.1434 3101.0410 3106.1489 3132.7049 3156.8952 3164.4352 3195.5043 3208.7038 3230.0975 3243.2714 3.0482 2.9385 2.4122 2.8195 2.0847 3.0878 2.1836 1.8750 3.2938 2.2411 1.9327 1.7776 3.0708 1.8628 2.6068 1.9944 2.6130 1.9882 3.2411 4.1161 3.4283 3.3910 3.8818 1.5978 3.2697 2.1263 3.5023 1.9996 2.9793 1.6207 1.3028 1.4580 2.8197 2.3903 1.3635 2.9104 3.1496 1.2917 1.5724 1.1275 1.7511 2.0572 1.4217 1.7662 1.7400 1.3576 2.3428 1.4175 1.3716 1.1792 1.5721 2.2777 1.5304 2.6225 1.2782 1.4004 1.9416 1.6442 2.9580 2.3017 1.3855 1.6994 1.6346 2.1257 1.1114 1.1398 1.0964 1.3990 1.1192 1.5381 1.1052 1.0893 1.0506 1.1089 1.0951 1.3378 1.8769 5.9095 5.7155 1.0550 1.0705 1.0523 1.0690 1.0675 1.0639 1.0609 1.1008 1.0973 1.0883 1.0937 1.0989 1.0801 1.0893 1.1039 1.0994 1.0874 1.0887 1.0956 1.0940 0.0030 0.0047 0.0087 0.0128 0.0168 0.0397 0.0309 0.0485 0.0966 0.0917 0.0982 0.1040 0.1972 0.1272 0.2417 0.1941 0.2635 0.2681 0.4646 0.6872 0.6102 0.6402 0.9353 0.4193 0.9508 0.7257 1.2270 0.7347 1.2329 0.6897 0.5826 0.6731 1.3554 1.1936 0.7632 1.6944 1.8503 0.7708 0.9774 0.7254 1.1370 1.4381 1.0049 1.2573 1.2973 1.0359 1.8407 1.1443 1.1096 1.0008 1.3395 1.9975 1.3728 2.4897 1.2550 1.4090 1.9912 1.7567 3.1730 2.5081 1.5472 1.9573 1.8919 2.4670 1.3930 1.4347 1.3855 1.8084 1.4679 2.0439 1.4744 1.4631 1.4145 1.5060 1.4989 1.8584 2.6685 9.4665 9.4880 5.5371 5.6586 5.5812 5.6946 5.8058 5.7942 5.7855 6.1887 6.1846 6.1463 6.1852 6.2259 6.1397 6.2986 6.4819 6.4863 6.5421 6.6044 6.7352 6.7798 1.0800 0.7937 2.9629 2.0667 1.1214 1.0304 0.5263 0.8866 0.2829 4.5878 5.9669 0.3539 3.8675 0.9874 1.7434 1.1859 0.0779 1.1013 4.2781 5.5380 1.9201 4.3862 4.6459 1.1206 10.5409 16.1063 9.8152 36.2735 2.0955 8.5661 1.5370 1.3110 25.7084 9.7443 2.4614 41.3429 36.4128 0.6437 10.0182 5.1392 4.0213 15.0814 13.3517 3.2453 7.4280 10.3137 34.5278 45.5536 10.5378 9.7817 14.7561 58.5497 0.2348 24.2392 3.9389 65.6560 28.7337 28.2156 16.0051 110.2382 4.7069 25.1717 19.5058 38.5921 13.5399 1.9012 13.2814 83.0658 30.4017 9.5990 9.9896 0.5844 39.8666 21.0190 1.0134 7.5837 159.3775 37.8997 128.3024 104.5215 12.3413 110.9400 21.9339 36.5480 33.1861 62.9637 74.5425 119.0702 8.5789 56.2730 73.5085 33.3887 19.9455 18.8871 32.9015 12.1017 13.6467 37.1992 18.1972 -0.03 -0.03 -0.09 -0.03 -0.04 -0.07 -0.02 -0.03 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.05 -0.04 -0.03 -0.12 -0.03 -0.05 -0.09 0.02 0.02 0.02 -0.01 0.01 -0.07 0.03 -0.01 0.05 0.05 -0.08 0.07 0.06 -0.13 0.01 0.04 -0.05 0.07 0.07 -0.12 0.14 0.05 0.04 0.12 0.04 0.10 0.10 0.06 0.02 0.16 0.06 0.06 0.15 -0.01 0.00 0.01 0.02 0.17 0.11 -0.05 -0.12 -0.04 0.02 0.19 0.02 -0.04 -0.11 -0.13 -0.02 0.01 -0.02 0.04 0.29 0.10 0.03 0.26 -0.12 -0.06 -0.23 -0.15 -0.01 -0.05 -0.26 -0.01 0.02 -0.08 -0.04 -0.05 0.12 0.04 0.30 0.12 0.01 0.12 0.26 -0.07 -0.17 -0.09 -0.08 -0.17 0.04 -0.04 0.04 0.04 -0.04 -0.03 -0.03 -0.01 -0.07 -0.06 0.02 -0.03 -0.01 0.03 0.05 0.08 -0.01 0.08 0.10 -0.07 0.07 0.06 -0.06 -0.07 -0.07 0.06 0.09 0.12 -0.01 0.14 0.17 0.07 -0.06 -0.04 0.01 -0.05 0.04 0.15 -0.12 -0.11 -0.06 0.18 0.07 -0.10 -0.21 0.20 0.09 -0.05 -0.03 0.06 -0.04 -0.01 0.12 -0.02 -0.02 0.10 -0.07 -0.05 -0.02 -0.10 -0.08 -0.01 -0.09 -0.08 0.00 -0.08 -0.06 -0.07 0.09 0.02 -0.05 0.08 0.02 0.01 0.18 0.07 -0.03 0.16 0.06 -0.23 0.10 0.03 0.00 0.12 0.05 -0.18 0.10 -0.00 -0.03 0.32 0.15 0.18 0.17 0.08 -0.07 -0.20 -0.11 0.14 -0.08 -0.14 -0.04 -0.14 -0.11 0.14 -0.10 -0.04 -0.01 0.02 0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.02 0.01 -0.01 0.00 0.01 0.01 -0.02 -0.00 0.02 -0.01 -0.03 0.02 0.00 -0.03 -0.00 0.02 0.03 0.01 -0.03 -0.00 0.02 -0.03 0.05 -0.03 0.00 -0.15 0.08 0.20 -0.01 0.03 0.07 -0.19 0.40 0.33 -0.41 -0.12 0.34 0.09 -0.08 -0.12 0.16 -0.15 -0.14 0.03 -0.04 -0.22 0.12 -0.10 -0.11 0.01 0.02 0.02 0.02 0.05 0.03 -0.02 0.02 0.01 0.05 -0.03 -0.04 -0.01 -0.00 -0.03 -0.01 -0.04 -0.07 0.05 -0.06 -0.08 0.12 -0.03 -0.03 -0.04 0.01 -0.05 0.01 -0.02 -0.01 0.01 -0.08 -0.12 -0.07 -0.03 -0.09 0.06 0.10 0.05 -0.05 0.04 0.07 -0.04 0.04 0.04 -0.06 0.03 -0.00 0.03 -0.02 -0.02 0.03 -0.04 -0.14 0.01 -0.02 -0.12 -0.01 0.00 -0.02 -0.01 0.04 0.13 -0.00 0.03 0.14 0.05 -0.04 -0.03 0.05 -0.07 -0.22 -0.03 0.07 0.24 -0.00 0.06 0.25 -0.02 0.01 -0.08 -0.07 0.05 -0.04 0.15 -0.02 -0.24 -0.19 0.36 -0.03 -0.20 -0.15 0.17 -0.11 0.02 0.01 -0.17 0.03 0.05 -0.07 -0.02 0.09 -0.16 0.05 -0.03 0.03 0.03 -0.06 -0.04 0.09 0.03 0.09 0.01 -0.02 -0.01 -0.02 0.05 0.10 -0.07 0.03 0.02 -0.10 0.06 -0.08 -0.05 0.08 0.05 -0.01 0.03 0.14 -0.11 0.05 0.14 -0.07 0.03 0.03 -0.18 0.07 -0.05 -0.11 0.08 -0.07 0.19 0.01 -0.11 0.06 0.10 0.15 0.04 -0.02 0.06 0.02 -0.04 -0.03 -0.04 -0.07 -0.03 -0.07 -0.09 -0.02 -0.03 -0.02 -0.02 -0.00 0.06 -0.02 0.04 0.13 -0.03 0.02 0.06 -0.03 -0.07 -0.14 -0.03 -0.10 -0.17 -0.01 0.09 0.22 -0.03 0.04 0.11 -0.01 -0.02 0.06 0.05 -0.02 -0.02 -0.20 0.08 0.25 0.19 -0.40 -0.04 0.21 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Gaussian 16 GINC-IRENE3556 ZOUBRITL Me_cyclo ES64L-G16RevC.01 16-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) 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 0 0 0 0 0 180.95679999999993 AuxInfo=1/0/N:12,16,25,1,6,23,24,2,5,21,22,3,4,20,11/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3/rA:35nC3C3C3C3C3C3HHHHNCHHHCHHHBCCCCCHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s22;s23s24;s23;s23;s24;s24;s25;s25;s21;s21;s22;s22;/rC:-.8592,1.0049,.785;.5316,.9798,.8341;1.3235,2.0347,.3585;.6641,3.2031,-.1064;-.7379,3.231,-.1475;-1.4855,2.1369,.2781;-1.4408,.1586,1.1355;1.0259,.0913,1.2206;-1.2599,4.116,-.492;-2.5697,2.188,.2335;1.4184,4.3091,-.5256;2.4873,4.802,.3281;2.8433,4.022,1.0027;3.3361,5.1404,-.2759;2.1464,5.6444,.951;.7475,5.3803,-1.2304;.1295,4.9788,-2.0369;.1144,6.0037,-.5761;1.504,6.0301,-1.6795;2.8594,1.7571,.2325;3.6311,.9191,1.3358;3.6871,2.122,-1.0652;5.1074,1.3313,1.4846;5.1678,2.4426,-.7969;5.8227,1.4182,.1336;5.6356,.6331,2.1443;5.1621,2.3141,1.9738;5.7256,2.5028,-1.7389;5.2446,3.4359,-.3324;6.877,1.6756,.2877;5.8074,.4299,-.3475;3.1236,.9205,2.3071;3.6019,-.1275,.9855;3.2124,2.8931,-1.6777;3.6401,1.1917,-1.66; NProcShared=64 Mem=60GB OldChk=Me_cyclo_DZ.chk Chk=Me_cyclo.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=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 1/6=300,8=4,18=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=2,14=-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 1/6=300,8=4,18=20,19=15,26=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_cyclo Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_cyclo.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 5 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00155 0.00282 0.00480 0.00506 0.00692 0.00869 0.01109 0.01305 0.01369 0.01630 0.01801 0.02084 0.02188 0.02478 0.02554 0.02714 0.02844 0.02953 0.03000 0.03074 0.03605 0.03953 0.03998 0.04011 0.04379 0.04444 0.05532 0.05965 0.06140 0.06377 0.06450 0.06471 0.06754 0.06853 0.07032 0.07365 0.07732 0.08026 0.08122 0.10420 0.10929 0.11214 0.11903 0.12420 0.12850 0.12945 0.13472 0.14351 0.16483 0.16629 0.16817 0.17383 0.17593 0.17779 0.18659 0.19233 0.19708 0.20390 0.20490 0.21872 0.22196 0.23127 0.25551 0.25881 0.26680 0.27562 0.28119 0.28306 0.29258 0.31686 0.32053 0.32120 0.32355 0.32936 0.33092 0.33128 0.33781 0.33799 0.33814 0.33979 0.34232 0.34431 0.34703 0.34804 0.35054 0.36147 0.36324 0.36641 0.36820 0.37019 0.39520 0.39929 0.40645 0.46563 0.48059 0.49887 0.51641 0.53514 -9.09456383e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.62776 2.62192 2.04813 2.64478 2.05311 2.67956 2.95994 2.64969 2.64230 2.62638 2.04526 2.05044 2.74621 2.73339 2.06031 2.06773 2.07946 2.06230 2.08301 2.06416 2.98850 2.98146 2.90707 2.06905 2.08561 2.90468 2.06434 2.08809 2.89061 2.06905 2.07508 2.89038 2.06934 2.07485 2.06918 2.07566 2.06946 2.10575 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2.04525 2.05044 2.74621 2.73339 2.06030 2.06773 2.07946 2.06230 2.08301 2.06416 2.98850 2.98145 2.90707 2.06905 2.08561 2.90468 2.06434 2.08810 2.89061 2.06905 2.07508 2.89038 2.06934 2.07485 2.06918 2.07566 2.06946 2.10575 2.10797 2.13857 2.07276 2.07111 2.06005 2.03887 2.17765 2.08074 2.09211 2.11032 2.10904 2.10283 2.07111 2.10591 2.09792 2.07904 2.08553 2.07687 1.96273 1.94062 1.93376 1.93639 1.88729 1.87050 1.89309 1.93032 1.97307 1.89510 1.89888 1.88144 1.88230 2.11147 2.13099 2.03223 1.98199 1.96885 1.83433 1.93948 1.88773 1.84073 1.99819 1.97760 1.79091 1.94982 1.88866 1.84219 1.95861 1.92718 1.90661 1.92020 1.89530 1.85257 1.95867 1.92849 1.90612 1.91942 1.89469 1.85307 1.95463 1.91598 1.90621 1.91700 1.90698 1.86060 -0.02982 -3.12921 3.11083 0.01144 -0.02313 -3.13741 3.11941 0.00513 0.07586 -2.94829 -3.10789 0.15114 -0.06935 3.07761 2.94459 -0.19163 -0.74462 2.25227 2.52322 -0.76308 0.01981 3.13934 -3.12721 -0.00768 -0.80266 2.95668 2.34440 -0.17945 0.02765 -3.14097 -3.09228 0.02229 0.32765 2.42700 -1.75232 2.88907 -1.29476 0.80911 -0.85898 1.27516 -2.92005 2.85961 -1.28943 0.79855 -2.66297 -0.43629 1.56035 0.61547 2.84216 -1.44439 2.67876 0.41483 -1.56258 -0.60135 -2.86527 1.44050 -0.82499 -2.97418 1.27793 -3.06683 1.06717 -0.96391 1.20374 -0.94545 -2.97652 0.79084 2.94001 -1.31103 3.06843 -1.06558 0.96657 -1.19413 0.95505 2.98719 1.04462 -3.10431 -1.07016 -3.08546 -0.95120 1.08295 -1.06484 1.06942 3.10356 -1.02229 3.12722 1.09205 3.10663 0.97295 -1.06221 1.08619 -1.04749 -3.08266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000762 0.000090 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.320278e-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 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 2 6 7 3 8 4 20 5 11 6 9 10 12 16 13 14 15 17 18 19 21 22 23 32 33 24 34 35 25 26 27 25 28 29 30 31 1.3906 1.3875 1.0838 1.3996 1.0865 1.418 1.5663 1.4022 1.3982 1.3898 1.0823 1.085 1.4532 1.4464 1.0903 1.0942 1.1004 1.0913 1.1023 1.0923 1.5814 1.5777 1.5384 1.0949 1.1037 1.5371 1.0924 1.105 1.5296 1.0949 1.0981 1.5295 1.095 1.098 1.095 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 11 13 13 14 11 11 11 17 17 18 3 3 21 20 20 20 23 23 32 20 20 20 24 24 34 21 21 21 25 25 26 22 22 22 25 25 28 23 23 23 24 24 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 32 33 32 33 33 24 34 35 34 35 35 25 26 27 26 27 27 25 28 29 28 29 29 24 30 31 30 31 31 118.5712 120.6508 120.7779 122.5309 118.7603 118.6659 118.0319 116.819 124.7696 119.2176 119.8694 120.9123 120.8389 120.483 118.6664 120.6596 120.2017 119.1205 119.492 118.9972 112.4589 111.1874 110.7979 110.9465 108.1348 107.1713 108.466 110.5992 113.0483 108.5815 108.7977 107.7985 107.8481 120.9782 122.0968 116.4385 113.5591 112.8063 105.1004 111.1235 108.1593 105.4665 114.4878 113.3079 102.6119 111.7159 108.2122 105.5501 112.2204 110.4195 109.2405 110.0194 108.5925 106.1445 112.224 110.4942 109.2126 109.9746 108.5576 106.1732 111.9921 109.7778 109.2178 109.8359 109.2617 106.6046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 16 16 16 4 4 4 12 12 12 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 32 32 32 33 33 33 20 20 20 34 34 34 35 35 35 21 21 21 26 26 26 27 27 27 22 22 22 28 28 28 29 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 12 16 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 23 32 33 23 32 33 24 34 35 24 34 35 25 26 27 25 26 27 25 26 27 25 28 29 25 28 29 25 28 29 24 30 31 24 30 31 24 30 31 23 30 31 23 30 31 23 30 -1.7078 -179.2897 178.2378 0.6559 -1.3257 -179.7608 178.7288 0.2936 4.3465 -168.924 -178.0694 8.6601 -3.9745 176.3317 168.7114 -10.9824 -42.6647 129.0457 144.5691 -43.7205 1.1364 179.8724 -179.1731 -0.4371 -45.9828 169.4032 134.3287 -10.2853 1.5835 -179.9647 -177.1751 1.2768 18.7494 139.0352 -100.4215 165.5155 -74.1987 46.3446 -49.2132 73.064 -167.3035 163.8398 -73.883 45.7495 -152.5756 -24.9975 89.4021 35.2643 162.8425 -82.758 153.4805 23.7682 -89.5299 -34.4545 -164.1669 82.535 -47.2693 -170.4086 73.2195 -175.7157 61.1449 -55.227 68.9697 -54.1696 -170.5415 45.3109 168.4494 -75.1173 175.8067 -61.0547 55.3785 -68.4198 54.7188 171.152 59.8527 -177.8632 -61.3153 -176.7833 -54.4991 62.0488 -61.0105 61.2737 177.8216 -58.5724 179.1766 62.5702 177.9973 55.7462 -60.8601 62.2344 -60.0166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 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 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 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 5 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 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. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 35 35 35 1.00e+00 60 F 0.000000 1.391933 0.000000 2.450841 1.402131 0.000000 2.819109 2.417681 1.419939 0.000000 2.416565 2.764618 2.436555 1.402938 0.000000 1.389472 2.390986 2.812031 2.430146 1.391778 0.000000 1.085070 2.157743 3.430014 3.904153 3.402925 2.156594 0.000000 2.139639 1.087721 2.146717 3.402233 3.852328 3.373418 2.469117 0.000000 3.386831 3.847621 3.424864 2.164278 1.083738 2.135648 4.282886 4.935240 0.000000 2.151678 3.382118 3.898238 3.406406 2.142037 1.086313 2.491309 4.277729 2.441140 0.000000 4.221718 3.703942 2.442056 1.402788 2.440293 3.714436 5.306711 4.581801 2.685486 4.580406 0.000000 5.081931 4.323186 3.002266 2.463570 3.618903 4.784202 6.135434 5.012292 3.896788 5.693440 1.454115 0.000000 4.781091 3.824538 2.583450 2.578640 3.843686 4.776741 5.770378 4.335979 4.368029 5.766788 2.109173 1.090994 0.000000 5.985746 5.138881 3.754855 3.304775 4.501172 5.707578 7.044877 5.750680 4.713807 6.622329 2.105060 1.095386 1.768779 0.000000 5.530513 4.937608 3.749505 3.045514 3.918004 5.093755 6.557194 5.671482 4.002674 5.890946 2.119837 1.101780 1.766584 1.781809 0.000000 5.078168 4.865509 3.748305 2.451639 2.828224 4.216843 6.136200 5.835964 2.484637 4.830911 1.447190 2.406309 3.350262 2.769420 2.604855 0.000000 4.973218 4.939260 3.978888 2.676898 2.716112 4.005515 5.980385 5.941581 2.249800 4.497682 2.096098 3.344189 4.185600 3.661914 3.665834 1.092469 0.000000 5.271477 5.234686 4.253049 2.892374 2.932239 4.271008 6.285991 6.246206 2.336483 4.734911 2.138815 2.809283 3.723778 3.348831 2.567090 1.103390 1.784493 0.000000 6.075489 5.724454 4.488856 3.342463 3.899803 5.284562 7.146426 6.626367 3.565540 5.917461 2.073840 2.550653 3.608438 2.473582 2.735186 1.093711 1.766926 1.774556 0.000000 3.833943 2.526775 1.565836 2.650474 3.906079 4.361704 4.675747 2.667000 4.801898 5.446163 3.027163 3.069067 2.392328 3.454370 4.016998 4.441583 4.793902 5.120735 4.873553 0.000000 4.524751 3.140372 2.743052 4.012392 5.160725 5.364801 5.132512 2.735956 6.122342 6.424544 4.455618 4.171395 3.218584 4.528123 4.968020 5.899361 6.333778 6.471071 6.303878 1.585874 0.000000 5.033910 3.856032 2.760639 3.350602 4.653264 5.344206 5.915568 4.053463 5.364471 6.390493 3.197070 3.250124 2.932256 3.139594 4.341263 4.391441 4.664923 5.298130 4.518458 1.581850 2.686052 0.000000 6.016317 4.635097 4.010022 5.077119 6.359238 6.750598 6.661537 4.273846 7.225234 7.825380 5.149397 4.499756 3.549329 4.554734 5.258820 6.540155 7.105177 7.141883 6.713748 2.608153 1.539975 3.023870 0.000000 6.394915 5.127809 4.034880 4.619383 5.993452 6.746570 7.254352 5.172476 6.649019 7.810000 4.197083 3.744025 3.337116 3.302236 4.736683 5.325148 5.775322 6.186002 5.203170 2.618871 3.038247 1.538646 2.538426 0.000000 6.726302 5.355214 4.546787 5.463921 6.812275 7.344883 7.439713 5.094252 7.604817 8.428223 5.309376 4.755305 4.051140 4.495063 5.660805 6.581504 7.056977 7.356244 6.573307 2.984264 2.549024 2.548205 1.531125 1.531030 0.000000 6.645915 5.280829 4.873118 6.032061 7.254162 7.513582 7.163681 4.732437 8.162653 8.567119 6.198842 5.530804 4.536991 5.608956 6.221883 7.603785 8.166013 8.168619 7.798665 3.553261 2.180264 4.039115 1.096241 3.484767 2.166631 0.000000 6.275652 4.951854 4.174008 5.034842 6.336516 6.862796 6.996282 4.755691 7.111280 7.926279 4.923691 4.006598 3.039220 4.047661 4.607840 6.257608 6.965169 6.752359 6.366937 2.940280 2.167311 3.383566 1.099190 2.773706 2.150691 1.754669 0.000000 7.209273 5.993083 4.898632 5.364161 6.696281 7.496821 8.069405 6.054811 7.277009 8.532376 4.825624 4.477237 4.258153 3.848005 5.469603 5.772352 6.126620 6.715159 5.501604 3.557730 4.043326 2.180447 3.484971 1.096387 2.166071 4.310768 3.759965 0.000000 6.664475 5.441080 4.220894 4.591992 5.988938 6.881494 7.588860 5.603168 6.541983 7.933555 3.929371 3.147319 2.809340 2.559519 4.015505 4.981111 5.608057 5.742124 4.747364 2.970983 3.423496 2.165456 2.783728 1.099170 2.149931 3.760592 2.565891 1.755046 0.000000 7.781160 6.406764 5.565558 6.410060 7.784364 8.375253 8.497448 6.133160 8.530758 9.460767 6.115016 5.389441 4.720990 4.986061 6.210568 7.321247 7.864076 8.075345 7.190386 4.018842 3.493824 3.493625 2.163933 2.164719 1.096165 2.464705 2.488301 2.473270 2.479481 0.000000 6.786532 5.434371 4.814463 5.848283 7.122334 7.516105 7.403364 5.043428 7.972183 8.579299 5.860305 5.531301 4.848940 5.319931 6.502403 7.133629 7.468924 7.970522 7.187230 3.284613 2.794499 2.806094 2.158528 2.159199 1.099335 2.506008 3.058672 2.497897 3.058254 1.760506 0.000000 4.264538 2.981838 2.877258 4.133302 5.125881 5.180734 4.773530 2.503640 6.104243 6.190294 4.734404 4.403141 3.376297 4.952279 5.010981 6.168452 6.656171 6.573184 6.680179 2.252522 1.095932 3.624068 2.186532 4.016318 3.501034 2.533640 2.491798 5.064021 4.218185 4.328583 3.806672 0.000000 4.606963 3.267359 3.202960 4.573352 5.603309 5.613339 5.053080 2.595949 6.620252 6.634437 5.170483 5.096487 4.218242 5.423305 5.952706 6.587348 6.875029 7.224384 7.029877 2.160993 1.104018 3.045115 2.154888 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0.01815 0.00449 0.01109 0.00580 0.27383 0.48654 0.04984 -0.02533 0.01203 0.00504 0.00463 0.27314 0.48469 0.06119 0.01964 0.00439 0.01106 0.00570 0.27161 0.47598 0.05026 -0.03019 0.00640 0.00534 0.01133 0.26558 0.48174 0.03956 -0.00364 0.00502 0.01243 0.00626 0.27175 0.46548 0.04864 -0.00243 0.00682 0.00918 0.00799 0.26496 0.48420 0.04486 -0.03213 0.00508 0.01030 0.00834 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H H H H N C H H H C H H H B C C C C C H H H H H H H H H H -0.614189 0.047912 0.167314 0.056762 -0.248067 -0.399170 0.215049 0.213237 0.182927 0.222334 0.245203 -0.579338 0.194994 0.216789 0.185624 -0.420602 0.170218 0.176260 0.172247 -0.231076 -0.262947 -0.349973 -0.486435 -0.243952 -0.429634 0.197102 0.151724 0.182697 0.124151 0.193402 0.140189 0.209272 0.193052 0.192557 0.214369 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 51 52 53 54 55 56 57 58 59 60 O O O O O V V V V V -0.369352 -0.358853 -0.354191 -0.322879 -0.270409 0.025690 0.038259 0.047801 0.048368 0.054999 1.345846 1.295423 1.354269 1.158618 1.498074 0.996023 0.186229 0.182683 0.124844 0.127887 5.842367311588D+02 0.3667 1.6174 -0.2062 1.6712 -89.8381 -76.9006 -96.0656 2.9721 1.0867 -2.9515 -2.2367 10.7008 -8.4642 2.9721 1.0867 -2.9515 -603.8500 -599.1015 -37.8891 -174.3376 -220.0975 -8.5899 -199.3654 -237.5025 -25.8068 6.5129 -5670.3607 -4305.9103 -568.6980 -1274.0555 -100.2743 -1135.0871 37.7496 -106.9434 110.8428 -1671.7143 -1047.4913 -897.1261 52.0612 -15.8547 -426.5101 0 -587.0065498 3.378E-9 8.769E-7 -1.6629058,7.9558069,-6.292901,2.2097123,0.8079516,-2.1943341 C01 [X(C13H20B1N1)] 0.1442749 0.6363388 -0.0811084 0.000000455 -0.000000038 0.000000737 0.000000320 -0.000000092 0.000001021 -0.000000942 -0.000000829 -0.000000536 -0.000001135 0.000001633 0.000000558 0.000000472 -0.000000462 -0.000000047 0.000000424 -0.000000868 0.000000743 0.000000520 -0.000000243 0.000001390 0.000000980 0.000000034 0.000001020 -0.000000558 -0.000000694 0.000001475 0.000000085 -0.000000385 0.000001578 -0.000000489 -0.000002269 -0.000000749 -0.000000880 -0.000001341 -0.000000415 0.000001578 0.000003104 -0.000001816 -0.000001257 0.000000652 -0.000000663 -0.000000617 0.000000887 -0.000000012 0.000000423 -0.000000919 0.000001924 -0.000000753 -0.000000821 0.000000193 -0.000000316 0.000000035 0.000000136 -0.000000440 -0.000000319 0.000000047 -0.000000684 0.000000690 0.000000371 0.000000951 0.000001569 0.000000024 -0.000000662 0.000001308 0.000000828 0.000001117 0.000000308 -0.000000531 0.000000542 0.000000561 -0.000001002 -0.000000315 -0.000000016 -0.000000829 0.000000699 0.000000700 -0.000000630 0.000000535 0.000000548 -0.000000790 -0.000000494 0.000000030 -0.000000773 0.000000270 -0.000001261 -0.000001102 0.000000048 0.000000505 -0.000001073 0.000000152 0.000000336 -0.000000616 0.000000381 0.000000005 -0.000000457 0.000000505 -0.000000073 -0.000000360 -0.000000281 -0.000002420 0.000000319 -0.000000632 0.000000143 0.000000037 180.95679999999993 AuxInfo=1/0/N:12,16,25,1,6,23,24,2,5,21,22,3,4,20,11/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3/rA:35nC3C3C3C3C3C3HHHHNCHHHCHHHBCCCCCHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s22;s23s24;s23;s23;s24;s24;s25;s25;s21;s21;s22;s22;/rC:-.8575,.9834,.7345;.5312,.9681,.8036;1.319,2.033,.3521;.66,3.2016,-.1071;-.7405,3.2169,-.1716;-1.4844,2.1136,.2299;-1.4368,.1299,1.0672;1.0257,.08,1.1874;-1.2646,4.0986,-.517;-2.5668,2.1556,.1676;1.4092,4.3169,-.4944;2.5025,4.7719,.3479;2.8222,3.9888,1.0359;3.3646,5.0648,-.259;2.1963,5.6351,.9578;.7438,5.4072,-1.1731;.1346,5.0319,-1.9971;.1054,6.0068,-.5038;1.503,6.0702,-1.5942;2.8602,1.7755,.2432;3.6373,.9952,1.3783;3.6741,2.1018,-1.0684;5.122,1.3834,1.4853;5.1629,2.4049,-.8355;5.8141,1.405,.1214;5.6474,.7011,2.1614;5.2035,2.3818,1.9351;5.7046,2.4193,-1.7871;5.2644,3.4122,-.4106;6.8743,1.6479,.2476;5.7727,.4005,-.321;3.1416,1.0586,2.3525;3.5798,-.0679,1.0874;3.1998,2.8619,-1.6935;3.5989,1.1591,-1.6398; Gaussian 16 GINC-IRENE3556 ZOUBRITL Me_cyclo 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 0 0 0 0 0 180.95679999999993 AuxInfo=1/0/N:12,16,25,1,6,23,24,2,5,21,22,3,4,20,11/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3/rA:35nC3C3C3C3C3C3HHHHNCHHHCHHHBCCCCCHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s22;s23s24;s23;s23;s24;s24;s25;s25;s21;s21;s22;s22;/rC:-.8575,.9834,.7345;.5312,.9681,.8036;1.319,2.033,.3521;.66,3.2016,-.1071;-.7405,3.2169,-.1716;-1.4844,2.1136,.2299;-1.4368,.1299,1.0672;1.0257,.08,1.1874;-1.2646,4.0986,-.517;-2.5668,2.1556,.1676;1.4092,4.3169,-.4944;2.5025,4.7719,.3479;2.8222,3.9888,1.0359;3.3646,5.0648,-.259;2.1963,5.6351,.9578;.7438,5.4072,-1.1731;.1346,5.0319,-1.9971;.1054,6.0068,-.5038;1.503,6.0702,-1.5942;2.8602,1.7755,.2432;3.6373,.9952,1.3783;3.6741,2.1018,-1.0684;5.122,1.3834,1.4853;5.1629,2.4049,-.8355;5.8141,1.405,.1214;5.6474,.7011,2.1614;5.2035,2.3818,1.9351;5.7046,2.4193,-1.7871;5.2644,3.4122,-.4106;6.8743,1.6479,.2476;5.7727,.4005,-.321;3.1416,1.0586,2.3525;3.5798,-.0679,1.0874;3.1998,2.8619,-1.6935;3.5989,1.1591,-1.6398; Me_cyclo Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 2 6 7 3 8 4 20 5 11 6 9 10 12 16 13 14 15 17 18 19 21 22 23 32 33 24 34 35 25 26 27 25 28 29 30 31 1.3906 1.3875 1.0838 1.3996 1.0865 1.418 1.5663 1.4022 1.3982 1.3898 1.0823 1.085 1.4532 1.4464 1.0903 1.0942 1.1004 1.0913 1.1023 1.0923 1.5814 1.5777 1.5384 1.0949 1.1037 1.5371 1.0924 1.105 1.5296 1.0949 1.0981 1.5295 1.095 1.098 1.095 1.0984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 11 13 13 14 11 11 11 17 17 18 3 3 21 20 20 20 23 23 32 20 20 20 24 24 34 21 21 21 25 25 26 22 22 22 25 25 28 23 23 23 24 24 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 32 33 32 33 33 24 34 35 34 35 35 25 26 27 26 27 27 25 28 29 28 29 29 24 30 31 30 31 31 118.5712 120.6508 120.7779 122.5309 118.7603 118.6659 118.0319 116.819 124.7696 119.2176 119.8694 120.9123 120.8389 120.483 118.6664 120.6596 120.2017 119.1205 119.492 118.9972 112.4589 111.1874 110.7979 110.9465 108.1348 107.1713 108.466 110.5992 113.0483 108.5815 108.7977 107.7985 107.8481 120.9782 122.0968 116.4385 113.5591 112.8063 105.1004 111.1235 108.1593 105.4665 114.4878 113.3079 102.6119 111.7159 108.2122 105.5501 112.2204 110.4195 109.2405 110.0194 108.5925 106.1445 112.224 110.4942 109.2126 109.9746 108.5576 106.1732 111.9921 109.7778 109.2178 109.8359 109.2617 106.6046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 16 16 16 4 4 4 12 12 12 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 32 32 32 33 33 33 20 20 20 34 34 34 35 35 35 21 21 21 26 26 26 27 27 27 22 22 22 28 28 28 29 29 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 12 16 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 23 32 33 23 32 33 24 34 35 24 34 35 25 26 27 25 26 27 25 26 27 25 28 29 25 28 29 25 28 29 24 30 31 24 30 31 24 30 31 23 30 31 23 30 31 23 30 31 -1.7078 -179.2897 178.2378 0.6559 -1.3257 -179.7608 178.7288 0.2936 4.3465 -168.924 -178.0694 8.6601 -3.9745 176.3317 168.7114 -10.9824 -42.6647 129.0457 144.5691 -43.7205 1.1364 179.8724 -179.1731 -0.4371 -45.9828 169.4032 134.3287 -10.2853 1.5835 -179.9647 -177.1751 1.2768 18.7494 139.0352 -100.4215 165.5155 -74.1987 46.3446 -49.2132 73.064 -167.3035 163.8398 -73.883 45.7495 -152.5756 -24.9975 89.4021 35.2643 162.8425 -82.758 153.4805 23.7682 -89.5299 -34.4545 -164.1669 82.535 -47.2693 -170.4086 73.2195 -175.7157 61.1449 -55.227 68.9697 -54.1696 -170.5415 45.3109 168.4494 -75.1173 175.8067 -61.0547 55.3785 -68.4198 54.7188 171.152 59.8527 -177.8632 -61.3153 -176.7833 -54.4991 62.0488 -61.0105 61.2737 177.8216 -58.5724 179.1766 62.5702 177.9973 55.7462 -60.8601 62.2344 -60.0166 -176.623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00099 0.00147 0.00274 0.00426 0.00496 0.00681 0.00798 0.01103 0.01251 0.01339 0.01573 0.01781 0.02044 0.02135 0.02448 0.02498 0.02709 0.02808 0.02885 0.02973 0.03029 0.03436 0.03873 0.03911 0.03931 0.04275 0.04365 0.05454 0.05888 0.06026 0.06175 0.06298 0.06354 0.06671 0.06790 0.06973 0.07275 0.07664 0.07905 0.08055 0.10344 0.10777 0.11060 0.11807 0.12271 0.12582 0.12747 0.13188 0.14056 0.16348 0.16520 0.16634 0.16869 0.17248 0.17496 0.18442 0.19198 0.19502 0.20219 0.20316 0.21295 0.22059 0.22867 0.24942 0.25420 0.25974 0.27293 0.27471 0.28091 0.29017 0.31311 0.31628 0.31759 0.31868 0.32466 0.32596 0.32662 0.33275 0.33373 0.33399 0.33539 0.33841 0.34061 0.34193 0.34280 0.34383 0.35561 0.35744 0.36102 0.36251 0.36513 0.38673 0.39090 0.39691 0.45489 0.47070 0.49039 0.51425 0.52062 Angle between quadratic step and forces= 80.09 degrees. 1 2 0.00008989 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 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.62776 2.62192 2.04813 2.64478 2.05311 2.67956 2.95994 2.64969 2.64230 2.62638 2.04526 2.05044 2.74621 2.73339 2.06031 2.06773 2.07946 2.06230 2.08301 2.06416 2.98850 2.98146 2.90707 2.06905 2.08561 2.90468 2.06434 2.08809 2.89061 2.06905 2.07508 2.89038 2.06934 2.07485 2.06918 2.07566 2.06946 2.10575 2.10797 2.13857 2.07276 2.07111 2.06005 2.03888 2.17764 2.08074 2.09211 2.11032 2.10904 2.10282 2.07112 2.10591 2.09792 2.07904 2.08553 2.07689 1.96278 1.94059 1.93379 1.93638 1.88731 1.87049 1.89309 1.93032 1.97306 1.89510 1.89888 1.88144 1.88231 2.11147 2.13099 2.03223 1.98198 1.96884 1.83435 1.93947 1.88774 1.84074 1.99819 1.97760 1.79092 1.94981 1.88866 1.84220 1.95861 1.92718 1.90661 1.92020 1.89530 1.85257 1.95868 1.92849 1.90612 1.91942 1.89469 1.85307 1.95463 1.91598 1.90621 1.91700 1.90698 1.86060 -0.02981 -3.12920 3.11084 0.01145 -0.02314 -3.13742 3.11941 0.00512 0.07586 -2.94828 -3.10790 0.15115 -0.06937 3.07757 2.94457 -0.19168 -0.74464 2.25227 2.52321 -0.76307 0.01983 3.13937 -3.12716 -0.00763 -0.80255 2.95664 2.34448 -0.17951 0.02764 -3.14098 -3.09229 0.02228 0.32724 2.42662 -1.75269 2.88879 -1.29501 0.80887 -0.85893 1.27521 -2.92000 2.85954 -1.28950 0.79848 -2.66295 -0.43629 1.56036 0.61548 2.84214 -1.44440 2.67874 0.41483 -1.56259 -0.60134 -2.86525 1.44051 -0.82500 -2.97419 1.27792 -3.06682 1.06718 -0.96389 1.20375 -0.94544 -2.97651 0.79082 2.94000 -1.31104 3.06841 -1.06561 0.96654 -1.19415 0.95502 2.98717 1.04463 -3.10430 -1.07015 -3.08545 -0.95119 1.08296 -1.06483 1.06943 3.10357 -1.02228 3.12722 1.09206 3.10664 0.97295 -1.06221 1.08620 -1.04749 -3.08265 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 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0.00029 0.00026 0.00025 -0.00005 -0.00005 -0.00006 0.00007 0.00008 0.00007 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00005 0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 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 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00005 0.00003 0.00006 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00006 -0.00005 -0.00012 0.00003 -0.00009 0.00006 0.00001 0.00001 0.00001 0.00000 0.00042 0.00039 0.00038 0.00029 0.00026 0.00025 -0.00005 -0.00005 -0.00006 0.00007 0.00008 0.00007 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 2.62776 2.62192 2.04813 2.64477 2.05311 2.67956 2.95994 2.64969 2.64231 2.62639 2.04525 2.05043 2.74621 2.73339 2.06030 2.06773 2.07946 2.06230 2.08301 2.06416 2.98850 2.98145 2.90707 2.06905 2.08561 2.90468 2.06434 2.08810 2.89061 2.06905 2.07508 2.89038 2.06934 2.07485 2.06918 2.07566 2.06946 2.10575 2.10797 2.13856 2.07276 2.07111 2.06005 2.03887 2.17764 2.08074 2.09211 2.11032 2.10904 2.10283 2.07111 2.10591 2.09792 2.07904 2.08552 2.07687 1.96273 1.94062 1.93375 1.93639 1.88728 1.87050 1.89309 1.93032 1.97307 1.89510 1.89888 1.88144 1.88230 2.11147 2.13099 2.03223 1.98199 1.96885 1.83433 1.93948 1.88773 1.84073 1.99819 1.97760 1.79090 1.94982 1.88866 1.84219 1.95861 1.92718 1.90661 1.92020 1.89530 1.85257 1.95867 1.92849 1.90612 1.91942 1.89469 1.85307 1.95463 1.91598 1.90621 1.91700 1.90698 1.86060 -0.02982 -3.12921 3.11083 0.01144 -0.02313 -3.13741 3.11941 0.00513 0.07586 -2.94829 -3.10790 0.15114 -0.06935 3.07762 2.94460 -0.19162 -0.74464 2.25225 2.52319 -0.76310 0.01981 3.13934 -3.12722 -0.00768 -0.80267 2.95668 2.34439 -0.17945 0.02765 -3.14097 -3.09228 0.02229 0.32766 2.42702 -1.75230 2.88908 -1.29475 0.80911 -0.85898 1.27516 -2.92005 2.85962 -1.28942 0.79855 -2.66298 -0.43629 1.56034 0.61547 2.84215 -1.44440 2.67876 0.41484 -1.56257 -0.60134 -2.86527 1.44051 -0.82499 -2.97418 1.27793 -3.06683 1.06717 -0.96390 1.20374 -0.94545 -2.97652 0.79083 2.94001 -1.31103 3.06843 -1.06558 0.96656 -1.19413 0.95504 2.98719 1.04462 -3.10431 -1.07016 -3.08546 -0.95120 1.08295 -1.06484 1.06942 3.10356 -1.02229 3.12722 1.09205 3.10663 0.97295 -1.06221 1.08619 -1.04749 -3.08266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000762 0.000090 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.237557e-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 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 16 16 16 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 2 6 7 3 8 4 20 5 11 6 9 10 12 16 13 14 15 17 18 19 21 22 23 32 33 24 34 35 25 26 27 25 28 29 30 31 1.3906 1.3875 1.0838 1.3996 1.0865 1.418 1.5663 1.4022 1.3982 1.3898 1.0823 1.085 1.4532 1.4464 1.0903 1.0942 1.1004 1.0913 1.1023 1.0923 1.5814 1.5777 1.5384 1.0949 1.1037 1.5371 1.0924 1.105 1.5296 1.0949 1.0981 1.5295 1.095 1.098 1.095 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 12 11 11 11 13 13 14 11 11 11 17 17 18 3 3 21 20 20 20 23 23 32 20 20 20 24 24 34 21 21 21 25 25 26 22 22 22 25 25 28 23 23 23 24 24 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 6 7 7 3 8 8 4 20 20 5 11 11 6 9 9 5 10 10 12 16 16 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 23 32 33 32 33 33 24 34 35 34 35 35 25 26 27 26 27 27 25 28 29 28 29 29 24 30 31 30 31 31 118.5712 120.6508 120.7779 122.5309 118.7603 118.6659 118.0319 116.819 124.7696 119.2176 119.8694 120.9123 120.8389 120.483 118.6664 120.6596 120.2017 119.1205 119.492 118.9972 112.4589 111.1874 110.7979 110.9465 108.1348 107.1713 108.466 110.5992 113.0483 108.5815 108.7977 107.7985 107.8481 120.9782 122.0968 116.4385 113.5591 112.8063 105.1004 111.1235 108.1593 105.4665 114.4878 113.3079 102.6119 111.7159 108.2122 105.5501 112.2204 110.4195 109.2405 110.0194 108.5925 106.1445 112.224 110.4942 109.2126 109.9746 108.5576 106.1732 111.9921 109.7778 109.2178 109.8359 109.2617 106.6046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 6 6 7 7 2 2 7 7 1 1 8 8 2 2 20 20 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 16 16 16 4 4 4 12 12 12 3 3 3 22 22 22 3 3 3 21 21 21 20 20 20 32 32 32 33 33 33 20 20 20 34 34 34 35 35 35 21 21 21 26 26 26 27 27 27 22 22 22 28 28 28 29 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 20 20 20 20 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 3 8 3 8 5 10 5 10 4 20 4 20 5 11 5 11 21 22 21 22 6 9 6 9 12 16 12 16 1 10 1 10 13 14 15 13 14 15 17 18 19 17 18 19 23 32 33 23 32 33 24 34 35 24 34 35 25 26 27 25 26 27 25 26 27 25 28 29 25 28 29 25 28 29 24 30 31 24 30 31 24 30 31 23 30 31 23 30 31 23 30 -1.7078 -179.2897 178.2378 0.6559 -1.3257 -179.7608 178.7288 0.2936 4.3465 -168.924 -178.0694 8.6601 -3.9745 176.3317 168.7114 -10.9824 -42.6647 129.0457 144.5691 -43.7205 1.1364 179.8724 -179.1731 -0.4371 -45.9828 169.4032 134.3287 -10.2853 1.5835 -179.9647 -177.1751 1.2768 18.7494 139.0352 -100.4215 165.5155 -74.1987 46.3446 -49.2132 73.064 -167.3035 163.8398 -73.883 45.7495 -152.5756 -24.9975 89.4021 35.2643 162.8425 -82.758 153.4805 23.7682 -89.5299 -34.4545 -164.1669 82.535 -47.2693 -170.4086 73.2195 -175.7157 61.1449 -55.227 68.9697 -54.1696 -170.5415 45.3109 168.4494 -75.1173 175.8067 -61.0547 55.3785 -68.4198 54.7188 171.152 59.8527 -177.8632 -61.3153 -176.7833 -54.4991 62.0488 -61.0105 61.2737 177.8216 -58.5724 179.1766 62.5702 177.9973 55.7462 -60.8601 62.2344 -60.0166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.390550 0.000000 2.446526 1.399556 0.000000 2.816336 2.415509 1.417964 0.000000 2.413153 2.761477 2.432624 1.402156 0.000000 1.387462 2.388325 2.807214 2.428087 1.389822 0.000000 1.083825 2.155220 3.424603 3.900127 3.398392 2.153768 0.000000 2.137249 1.086459 2.144290 3.399041 3.847921 3.369413 2.465940 0.000000 3.381802 3.843111 3.420128 2.162656 1.082302 2.132170 4.276692 4.929465 0.000000 2.148720 3.378227 3.892144 3.403249 2.139316 1.085043 2.487908 4.272482 2.437139 0.000000 4.214304 3.697334 2.437320 1.398242 2.436288 3.708285 5.298017 4.574513 2.682826 4.573613 0.000000 5.078613 4.308480 2.983618 2.463261 3.633923 4.793282 6.130571 4.989907 3.923382 5.707521 1.453233 0.000000 4.760646 3.798356 2.559697 2.569231 3.840156 4.765737 5.747277 4.304501 4.373271 5.758110 2.108517 1.090268 0.000000 5.955767 5.093167 3.707980 3.287728 4.502716 5.697414 7.011788 5.692967 4.736023 6.620190 2.106745 1.094198 1.768781 0.000000 5.569010 4.957550 3.756472 3.068547 3.968387 5.145643 6.596846 5.681656 4.063720 5.951341 2.113324 1.100400 1.762941 1.780702 0.000000 5.076763 4.864029 3.747279 2.451156 2.829100 4.216711 6.133853 5.833537 2.485329 4.830196 1.446448 2.410422 3.348278 2.796665 2.588918 0.000000 4.983610 4.951373 3.989315 2.682944 2.718927 4.012045 5.990723 5.954484 2.240470 4.500739 2.096175 3.342705 4.184488 3.668092 3.653223 1.091323 0.000000 5.262589 5.222944 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5.022042 5.499635 5.809029 3.972230 5.792703 6.501936 4.009772 4.266770 3.971139 4.149196 5.361850 5.139616 5.208383 6.082330 5.339780 2.114582 3.022786 1.104972 3.483812 2.155286 2.840683 4.342379 4.104907 2.458474 3.059687 3.811791 2.653402 4.019670 2.990585 1.749712 0.000000 0.9381119 0.4333787 0.3284357 1 -587.006549799 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 9.17D+01 3.48D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 7.24D+00 3.19D-01. 105 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 1.75D-01 6.53D-02. 105 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 1.79D-03 4.97D-03. 105 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 1.42D-05 3.06D-04. 105 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 9.27D-08 2.10D-05. 105 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 5.88D-10 1.51D-06. 33 vectors produced by pass 7 Test12= 2.27D-14 1.00D-09 XBig12= 3.32D-12 1.26D-07. 3 vectors produced by pass 8 Test12= 2.27D-14 1.00D-09 XBig12= 1.83D-14 8.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 771 with 108 vectors. Isotropic polarizability for W= 0.000000 198.45 Bohr**3. 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201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 1 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|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 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|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 B 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 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|22 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|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 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|25 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|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|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|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10435 0.88474 0.23538 0.22400 0.18391 0.74884 0.52662 0.51035 0.45804 0.45559 0.18153 0.24395 0.36210 0.32785 0.04481 0.04640 0.01795 0.00498 0.01032 0.00634 0.01624 0.01990 1.10447 0.88466 0.23818 0.22304 0.17215 0.75758 0.53037 0.51068 0.43137 0.46196 0.18827 0.26977 0.34159 -0.11823 -0.18542 0.02955 0.05021 0.00470 0.01292 0.00638 0.01801 0.01989 1.10438 0.88471 0.24239 0.21568 0.17998 0.74596 0.55897 0.50139 0.45046 0.47082 0.21767 0.22018 0.35472 -0.15114 -0.12863 -0.06020 -0.02747 0.00567 0.00873 0.00911 0.01490 0.01441 1.10456 0.88475 0.23474 0.21506 0.17107 0.76288 0.53202 0.50492 0.43727 0.38714 0.11979 0.10514 0.30971 0.04578 -0.01930 -0.01900 0.06719 0.00811 0.01791 0.01345 0.03152 0.02854 1.10433 0.88473 0.23153 0.22595 0.18699 0.74758 0.51893 0.51369 0.46389 0.45174 0.17717 0.26522 0.39277 0.05598 -0.06976 0.05434 -0.01158 0.00444 0.00937 0.00615 0.01741 0.01719 1.10444 0.88468 0.23190 0.22958 0.17490 0.75782 0.52284 0.51948 0.43832 0.44503 0.26150 0.18362 0.32966 0.19013 0.08174 0.00901 -0.02622 0.00755 0.00548 0.01145 0.02136 0.01491 0.27246 0.49533 0.03490 -0.04254 0.00709 0.01076 0.00695 0.27378 0.49028 0.04509 -0.04682 0.00652 0.01117 0.00674 0.27352 0.48757 0.05104 -0.02090 0.00657 0.01183 0.00745 0.27278 0.49561 0.02851 -0.04360 0.01437 0.00445 0.00554 1.09526 0.89610 0.26174 0.24865 0.28954 0.83189 0.60096 0.57908 0.64922 0.68535 0.39474 0.35268 0.49308 -0.39914 -0.09437 -0.10354 -0.06029 0.00465 0.00664 0.00670 0.00644 0.00942 1.10438 0.88488 0.20300 0.22164 0.21017 0.73847 0.49375 0.52249 0.50164 0.50491 0.23807 0.35568 0.29259 0.15353 -0.00591 0.01925 0.07412 0.00678 0.01760 0.01793 0.01465 0.00972 0.27375 0.47865 0.05298 -0.02335 0.00498 0.00937 0.00862 0.27365 0.47576 0.03992 -0.02701 0.00937 0.00500 0.00652 0.27171 0.48084 0.05461 -0.01366 0.00416 0.00980 0.00692 1.10435 0.88492 0.21930 0.20279 0.21535 0.73710 0.52035 0.49187 0.51193 0.49046 0.31863 0.24639 0.30670 0.11663 -0.00442 -0.00854 0.00021 0.00847 0.01483 0.01743 0.00578 0.02006 0.27301 0.47752 0.05168 0.00586 0.00755 0.00473 0.00943 0.27172 0.47814 0.06138 -0.00833 0.00737 0.00633 0.00712 0.27301 0.48256 0.04649 0.00427 0.00822 0.00731 0.00591 1.13281 0.85368 0.20346 0.06947 0.18356 0.65559 0.41741 0.16438 0.38630 0.39861 0.03077 0.07529 0.05981 0.35660 0.14433 -0.07424 0.05659 0.02700 0.03513 0.01685 0.02120 0.01649 1.10426 0.88494 0.21004 0.21271 0.22083 0.72651 0.50766 0.50928 0.52220 0.48440 0.27373 0.36829 0.35910 -0.13704 0.00278 -0.03794 0.00742 0.00965 0.01172 0.00449 0.01203 0.00590 1.10425 0.88494 0.20986 0.20860 0.22604 0.72686 0.50803 0.49866 0.53311 0.47629 0.25517 0.37372 0.36215 -0.04617 0.00814 0.02298 -0.04691 0.00461 0.00980 0.01036 0.01193 0.00753 1.10434 0.88506 0.20602 0.21638 0.21148 0.73184 0.50479 0.51157 0.50795 0.48944 0.23788 0.34743 0.26942 0.15409 0.04711 0.04527 -0.04381 0.00961 0.01425 0.01318 0.01372 0.00943 1.10434 0.88504 0.20684 0.21171 0.21536 0.73233 0.50644 0.50759 0.51144 0.48486 0.24152 0.29037 0.31608 -0.04317 0.01654 -0.05522 0.05163 0.01037 0.01553 0.00959 0.01640 0.00836 1.10432 0.88503 0.21476 0.21271 0.20906 0.73200 0.50901 0.50937 0.51106 0.49086 0.32696 0.30664 0.22137 0.15047 0.04334 -0.02239 -0.03378 0.01370 0.00974 0.01408 0.01630 0.00501 0.27449 0.48560 0.04784 -0.02669 0.00627 0.00780 0.00758 0.27369 0.48750 0.05937 0.00648 0.00448 0.01113 0.00563 0.27446 0.48649 0.05446 -0.01978 0.00639 0.00469 0.01060 0.27420 0.48400 0.07812 0.01815 0.00449 0.01109 0.00580 0.27383 0.48654 0.04984 -0.02533 0.01203 0.00504 0.00463 0.27314 0.48469 0.06119 0.01964 0.00439 0.01106 0.00570 0.27161 0.47598 0.05026 -0.03019 0.00640 0.00534 0.01133 0.26558 0.48174 0.03956 -0.00364 0.00502 0.01243 0.00626 0.27175 0.46548 0.04864 -0.00243 0.00682 0.00918 0.00799 0.26496 0.48420 0.04486 -0.03213 0.00508 0.01030 0.00834 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H H H H N C H H H C H H H B C C C C C H H H H H H H H H H -0.614189 0.047912 0.167314 0.056762 -0.248067 -0.399170 0.215049 0.213237 0.182927 0.222334 0.245203 -0.579338 0.194994 0.216789 0.185624 -0.420602 0.170218 0.176260 0.172247 -0.231076 -0.262947 -0.349973 -0.486435 -0.243952 -0.429634 0.197102 0.151724 0.182697 0.124151 0.193402 0.140189 0.209272 0.193052 0.192557 0.214369 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 16 20 21 22 23 24 25 C C C C C C N C C B C C C C C -0.399140 0.261149 0.167314 0.056762 -0.065140 -0.176836 0.245203 0.018068 0.098123 -0.231076 0.139378 0.056953 -0.137610 0.062896 -0.096044 0.00000 237.072 3.435 205.321 -0.412 -24.047 152.971 204.721 5.527 197.405 -0.251 -17.584 155.822 -9.4201 -5.4485 -0.0006 -0.0006 -0.0004 8.0564 36.4500 49.8798 79.1340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.8301 49.8227 79.1103 93.9560 129.0605 145.3739 155.0802 215.6414 221.1156 262.2596 280.3480 303.0225 326.1843 333.2756 390.1569 403.7718 417.1083 474.6740 492.0745 530.7164 545.7349 563.9213 637.2963 657.6927 698.8423 755.9825 767.0749 785.6715 833.5190 845.2543 866.4113 878.4509 897.5175 916.5954 972.9657 985.8208 995.0615 1007.7736 1021.9809 1042.8979 1045.6637 1082.0327 1086.8096 1094.2856 1118.4627 1130.2366 1149.5880 1160.3185 1165.6279 1191.1520 1194.0989 1212.1995 1227.0669 1261.0135 1282.7741 1300.8311 1310.3362 1336.4583 1338.7102 1348.7941 1368.9096 1386.1261 1390.9366 1393.8576 1442.8941 1446.4481 1449.8331 1466.7136 1483.0548 1488.8129 1491.2413 1495.5732 1496.4002 1506.1384 1510.3846 1522.8574 1540.1994 1631.7224 1660.6234 2968.9094 2972.3496 2984.3870 2987.1603 3017.3512 3020.9464 3023.1920 3067.5182 3071.3347 3073.0914 3075.0316 3077.2931 3087.0702 3107.4094 3131.9104 3134.1093 3171.8554 3185.4132 3206.9651 3221.4310 3.0570 3.0041 3.1020 3.0658 2.2656 2.5326 1.9575 1.8018 3.3693 1.8739 1.6540 2.0000 3.3166 1.9558 2.6356 2.0184 2.5613 2.0092 3.1717 4.0780 3.3978 3.3780 3.5525 1.6527 3.3309 1.8204 3.5368 2.3013 2.8912 1.6618 1.3083 1.4720 2.8607 2.3934 1.3792 2.8641 3.2460 1.3109 1.5523 1.1491 1.7022 2.0984 1.4009 1.7978 1.6841 1.3936 2.3403 1.4296 1.3765 1.4115 1.3353 2.3154 1.5240 2.6699 1.2823 1.4213 2.1627 2.7231 1.6866 2.0428 1.3812 1.5880 1.5814 2.3834 1.1052 1.1338 1.1084 1.3875 1.1870 1.3885 1.1103 1.0665 1.0773 1.1002 1.0968 1.3575 1.8496 5.8977 5.6529 1.0557 1.0708 1.0693 1.0517 1.0692 1.0636 1.0610 1.0992 1.0954 1.0915 1.0879 1.0987 1.0784 1.0875 1.1012 1.1028 1.0874 1.0888 1.0957 1.0936 0.0023 0.0044 0.0114 0.0159 0.0222 0.0315 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Gaussian 16 16-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) 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 0 0 0 0 0 180.95679999999993 AuxInfo=1/0/N:12,16,25,1,6,23,24,2,5,21,22,3,4,20,11/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3/rA:35nC3C3C3C3C3C3HHHHNCHHHCHHHBCCCCCHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s11;s12;s12;s12;s11;s16;s16;s16;s3;s20;s20;s21;s22;s23s24;s23;s23;s24;s24;s25;s25;s21;s21;s22;s22;/rC:-.8575,.9834,.7345;.5312,.9681,.8036;1.319,2.033,.3521;.66,3.2016,-.1071;-.7405,3.2169,-.1716;-1.4844,2.1136,.2299;-1.4368,.1299,1.0672;1.0257,.08,1.1874;-1.2646,4.0986,-.517;-2.5668,2.1556,.1676;1.4092,4.3169,-.4944;2.5025,4.7719,.3479;2.8222,3.9888,1.0359;3.3646,5.0648,-.259;2.1963,5.6351,.9578;.7438,5.4072,-1.1731;.1346,5.0319,-1.9971;.1054,6.0068,-.5038;1.503,6.0702,-1.5942;2.8602,1.7755,.2432;3.6373,.9952,1.3783;3.6741,2.1018,-1.0684;5.122,1.3834,1.4853;5.1629,2.4049,-.8355;5.8141,1.405,.1214;5.6474,.7011,2.1614;5.2035,2.3818,1.9351;5.7046,2.4193,-1.7871;5.2644,3.4122,-.4106;6.8743,1.6479,.2476;5.7727,.4005,-.321;3.1416,1.0586,2.3525;3.5798,-.0679,1.0874;3.1998,2.8619,-1.6935;3.5989,1.1591,-1.6398; NProcShared=64 Mem=60GB OldChk=Me_cyclo.chk Chk=Me_cyclo_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 Me_cyclo_NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_cyclo_NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 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 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 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 5 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 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. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 35 35 35 1.00e+00 60 F 0.000000 1.390550 0.000000 2.446526 1.399556 0.000000 2.816336 2.415509 1.417964 0.000000 2.413153 2.761477 2.432624 1.402156 0.000000 1.387462 2.388325 2.807214 2.428087 1.389822 0.000000 1.083825 2.155220 3.424603 3.900127 3.398392 2.153768 0.000000 2.137249 1.086459 2.144290 3.399041 3.847921 3.369413 2.465940 0.000000 3.381802 3.843111 3.420128 2.162656 1.082302 2.132170 4.276692 4.929465 0.000000 2.148720 3.378227 3.892144 3.403249 2.139316 1.085043 2.487908 4.272482 2.437139 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3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 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 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 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 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 B 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 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 22 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 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 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 25 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 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 1 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|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 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|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 B 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 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|22 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|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 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|25 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|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|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|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10435 0.88474 0.23538 0.22400 0.18391 0.74884 0.52662 0.51035 0.45804 0.45559 0.18153 0.24395 0.36210 0.32785 0.04481 0.04640 0.01795 0.00498 0.01032 0.00634 0.01624 0.01990 1.10447 0.88466 0.23818 0.22304 0.17215 0.75758 0.53037 0.51068 0.43137 0.46196 0.18827 0.26977 0.34159 -0.11823 -0.18542 0.02955 0.05021 0.00470 0.01292 0.00638 0.01801 0.01989 1.10438 0.88471 0.24239 0.21568 0.17998 0.74596 0.55897 0.50139 0.45046 0.47082 0.21767 0.22018 0.35472 -0.15114 -0.12863 -0.06020 -0.02747 0.00567 0.00873 0.00911 0.01490 0.01441 1.10456 0.88475 0.23474 0.21506 0.17107 0.76288 0.53202 0.50492 0.43727 0.38714 0.11979 0.10514 0.30971 0.04578 -0.01930 -0.01900 0.06719 0.00811 0.01791 0.01345 0.03152 0.02854 1.10433 0.88473 0.23153 0.22595 0.18699 0.74758 0.51893 0.51369 0.46389 0.45174 0.17717 0.26522 0.39277 0.05598 -0.06976 0.05434 -0.01158 0.00444 0.00937 0.00615 0.01741 0.01719 1.10444 0.88468 0.23190 0.22958 0.17490 0.75782 0.52284 0.51948 0.43832 0.44503 0.26150 0.18362 0.32966 0.19013 0.08174 0.00901 -0.02622 0.00755 0.00548 0.01145 0.02136 0.01491 0.27246 0.49533 0.03490 -0.04254 0.00709 0.01076 0.00695 0.27378 0.49028 0.04509 -0.04682 0.00652 0.01117 0.00674 0.27352 0.48757 0.05104 -0.02090 0.00657 0.01183 0.00745 0.27278 0.49561 0.02851 -0.04360 0.01437 0.00445 0.00554 1.09526 0.89610 0.26174 0.24865 0.28954 0.83189 0.60096 0.57908 0.64922 0.68535 0.39474 0.35268 0.49308 -0.39914 -0.09437 -0.10354 -0.06029 0.00465 0.00664 0.00670 0.00644 0.00942 1.10438 0.88488 0.20300 0.22164 0.21017 0.73847 0.49375 0.52249 0.50164 0.50491 0.23807 0.35568 0.29259 0.15353 -0.00591 0.01925 0.07412 0.00678 0.01760 0.01793 0.01465 0.00972 0.27375 0.47865 0.05298 -0.02335 0.00498 0.00937 0.00862 0.27365 0.47576 0.03992 -0.02701 0.00937 0.00500 0.00652 0.27171 0.48084 0.05461 -0.01366 0.00416 0.00980 0.00692 1.10435 0.88492 0.21930 0.20279 0.21535 0.73710 0.52035 0.49187 0.51193 0.49046 0.31863 0.24639 0.30670 0.11663 -0.00442 -0.00854 0.00021 0.00847 0.01483 0.01743 0.00578 0.02006 0.27301 0.47752 0.05168 0.00586 0.00755 0.00473 0.00943 0.27172 0.47814 0.06138 -0.00833 0.00737 0.00633 0.00712 0.27301 0.48256 0.04649 0.00427 0.00822 0.00731 0.00591 1.13281 0.85368 0.20346 0.06947 0.18356 0.65559 0.41741 0.16438 0.38630 0.39861 0.03077 0.07529 0.05981 0.35660 0.14433 -0.07424 0.05659 0.02700 0.03513 0.01685 0.02120 0.01649 1.10426 0.88494 0.21004 0.21271 0.22083 0.72651 0.50766 0.50928 0.52220 0.48440 0.27373 0.36829 0.35910 -0.13704 0.00278 -0.03794 0.00742 0.00965 0.01172 0.00449 0.01203 0.00590 1.10425 0.88494 0.20986 0.20860 0.22604 0.72686 0.50803 0.49866 0.53311 0.47629 0.25517 0.37372 0.36215 -0.04617 0.00814 0.02298 -0.04691 0.00461 0.00980 0.01036 0.01193 0.00753 1.10434 0.88506 0.20602 0.21638 0.21148 0.73184 0.50479 0.51157 0.50795 0.48944 0.23788 0.34743 0.26942 0.15409 0.04711 0.04527 -0.04381 0.00961 0.01425 0.01318 0.01372 0.00943 1.10434 0.88504 0.20684 0.21171 0.21536 0.73233 0.50644 0.50759 0.51144 0.48486 0.24152 0.29037 0.31608 -0.04317 0.01654 -0.05522 0.05163 0.01037 0.01553 0.00959 0.01640 0.00836 1.10432 0.88503 0.21476 0.21271 0.20906 0.73200 0.50901 0.50937 0.51106 0.49086 0.32696 0.30664 0.22137 0.15047 0.04334 -0.02239 -0.03378 0.01370 0.00974 0.01408 0.01630 0.00501 0.27449 0.48560 0.04784 -0.02669 0.00627 0.00780 0.00758 0.27369 0.48750 0.05937 0.00648 0.00448 0.01113 0.00563 0.27446 0.48649 0.05446 -0.01978 0.00639 0.00469 0.01060 0.27420 0.48400 0.07812 0.01815 0.00449 0.01109 0.00580 0.27383 0.48654 0.04984 -0.02533 0.01203 0.00504 0.00463 0.27314 0.48469 0.06119 0.01964 0.00439 0.01106 0.00570 0.27161 0.47598 0.05026 -0.03019 0.00640 0.00534 0.01133 0.26558 0.48174 0.03956 -0.00364 0.00502 0.01243 0.00626 0.27175 0.46548 0.04864 -0.00243 0.00682 0.00918 0.00799 0.26496 0.48420 0.04486 -0.03213 0.00508 0.01030 0.00834 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H H H H N C H H H C H H H B C C C C C H H H H H H H H H H -0.614189 0.047912 0.167314 0.056762 -0.248067 -0.399170 0.215049 0.213237 0.182927 0.222334 0.245203 -0.579338 0.194994 0.216789 0.185624 -0.420602 0.170218 0.176260 0.172247 -0.231076 -0.262947 -0.349973 -0.486435 -0.243952 -0.429634 0.197102 0.151724 0.182697 0.124151 0.193402 0.140189 0.209272 0.193052 0.192557 0.214369 -0.00000 alpha 51 52 53 54 55 56 57 58 59 60 O O O O O V V V V V -0.369352 -0.358853 -0.354191 -0.322879 -0.270409 0.025690 0.038259 0.047801 0.048368 0.054999 1.345846 1.295423 1.354268 1.158618 1.498074 0.996023 0.186229 0.182683 0.124844 0.127887 5.842367312103D+02 0.3667 1.6174 -0.2062 1.6712 -89.8381 -76.9006 -96.0656 2.9721 1.0867 -2.9515 -2.2367 10.7008 -8.4642 2.9721 1.0867 -2.9515 -603.8500 -599.1015 -37.8891 -174.3376 -220.0975 -8.5899 -199.3654 -237.5025 -25.8068 6.5129 -5670.3607 -4305.9103 -568.6980 -1274.0555 -100.2743 -1135.0871 37.7496 -106.9434 110.8428 -1671.7143 -1047.4913 -897.1261 52.0612 -15.8547 -426.5101 GINC-IRENE3556 ZOUBRITL 2021-04-16T00:00:00.000 0 Me_cyclo_NBO 0 1 Version=ES64L-G16RevC.01 HF=-587.0065498 RMSD=1.615e-09 Dipole=0.1442749,0.6363388,-0.0811083 Quadrupole=-1.6629049,7.9558061,-6.2929012,2.2097125,0.8079517,-2.194334 PG=C01 [X(C13H20B1N1)] 0 -0.8575315172 0.9833936342 0.7345249473 0 0.5312158257 0.9680579968 0.8036323815 0 1.3190396039 2.0330466927 0.3520907519 0 0.6600416976 3.2015896065 -0.1070953635 0 -0.7405476711 3.2169152089 -0.1715669752 0 -1.4843540539 2.1136407937 0.2298603885 0 -1.4367672737 0.1298726181 1.0671875011 0 1.0257365949 0.0800484336 1.1874045782 0 -1.2646480939 4.0986221107 -0.5169511876 0 -2.5667983118 2.1555765682 0.1676094582 0 1.4091907618 4.3168720304 -0.4943970852 0 2.5025381197 4.7718953195 0.3478805384 0 2.8221902284 3.9888222286 1.0358516753 0 3.3646018248 5.0647662833 -0.2590304411 0 2.1963035492 5.6350714436 0.9578219755 0 0.7438132231 5.4072122475 -1.1731045266 0 0.1345967348 5.0318841956 -1.9971006308 0 0.1054054988 6.0067589884 -0.5037768821 0 1.5029961362 6.070152738 -1.5941610866 0 2.8602144344 1.7754991602 0.2432128713 0 3.6372858852 0.9952267659 1.3782511073 0 3.6740947756 2.1018225321 -1.0683919247 0 5.1220116705 1.3833865905 1.4853161131 0 5.1629035164 2.4049204737 -0.8355319071 0 5.8140728484 1.4050234573 0.1213509982 0 5.6474374005 0.7010573828 2.1614412983 0 5.2034825877 2.3817954249 1.9351276097 0 5.7046296294 2.4193015105 -1.787087862 0 5.2643976403 3.4122127739 -0.4105795218 0 6.8742569436 1.6479381192 0.2476193202 0 5.7727419978 0.400501786 -0.3210184985 0 3.1416327337 1.0586076636 2.35247191 0 3.5797979176 -0.0678618523 1.087392068 0 3.1998377092 2.8618519238 -1.6935148919 0 3.5988557623 1.1590904493 -1.6398451172