Gaussian 16 GINC-IRENE3550 ZOUBRITL Me_iPr-H+ restart2 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=8) Pop=(Regular,Orbitals=20) 192.96749999999992 1 1 AuxInfo=1/0/N:22,23,31,32,13,17,1,6,2,5,21,30,3,4,12,11/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,16.4/rA:41nC3C3C3C3C3C3HHHHN4BCHHHCHHHCCCHHHHHHCCCHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s22;s22;s22;s23;s23;s23;s12;s30;s30;s31;s31;s31;s32;s32;s32;s21;s30;s11;/rC:-.7488,.9892,.5438;.6389,1.0532,.6413;1.3565,2.2029,.2998;.6246,3.3527,-.0654;-.7678,3.2933,-.1551;-1.447,2.1121,.129;-1.2727,.0718,.7872;1.1763,.1649,.9584;-1.3362,4.1709,-.4371;-2.5283,2.0853,.0461;1.3388,4.5442,-.328;2.9258,2.0799,.2092;2.0928,5.0804,.7971;2.6274,4.289,1.3235;2.8306,5.8011,.4359;1.4372,5.5853,1.5252;.6446,5.5903,-1.0503;.1658,5.1786,-1.9404;-.1184,6.1071,-.4444;1.375,6.3368,-1.3724;3.6651,1.9247,-1.1944;4.2916,3.2319,-1.724;2.783,1.3009,-2.2835;3.5075,3.9034,-2.0787;4.8764,3.7607,-.9675;4.9583,3.0125,-2.5647;3.3581,1.1213,-3.1988;2.354,.3463,-1.9645;1.953,1.969,-2.532;3.7577,1.9079,1.558;4.1565,.4255,1.7274;5.0236,2.7759,1.6222;4.8354,.1067,.9303;4.6761,.2803,2.6803;3.2965,-.2499,1.7168;5.5408,2.6301,2.5766;5.725,2.5119,.8246;4.7999,3.8431,1.5288;4.5059,1.2393,-1.0108;3.1212,2.1742,2.4107;2.0483,4.2499,-.9683; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_iPr-H+_restart2.log NProcShared=64 Mem=60GB Chk=Me_iPr-H+_restart2_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=8,18=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=8,18=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=8,18=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_iPr-H+ restart2 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 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 30 30 30 31 31 31 32 32 32 2 6 7 3 8 4 12 5 11 6 9 10 13 17 41 21 30 14 15 16 18 19 20 22 23 39 24 25 26 27 28 29 31 32 40 33 34 35 36 37 38 1.3926 1.3858 1.0841 1.3977 1.0856 1.411 1.5766 1.3965 1.4138 1.3918 1.0829 1.0848 1.4566 1.4484 1.0 1.5939 1.5941 1.0906 1.0928 1.1022 1.0914 1.1029 1.0929 1.5433 1.5341 1.1002 1.0915 1.0926 1.0952 1.0958 1.0941 1.094 1.5444 1.5362 1.0969 1.0944 1.0951 1.0935 1.0953 1.0945 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 12 12 12 31 31 32 30 30 30 33 33 34 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 41 41 41 4 4 4 13 13 13 41 41 41 3 3 3 30 30 30 3 3 3 21 21 21 12 12 12 23 23 23 39 39 39 12 12 12 22 22 22 39 39 39 12 12 12 32 32 32 40 40 40 12 12 12 31 31 31 40 40 40 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 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 30 30 30 30 30 30 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 30 21 30 6 9 6 9 13 17 41 13 17 41 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 22 23 39 22 23 39 31 32 40 31 32 40 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -1.77 -179.4401 178.0742 0.4042 -1.4589 -179.9777 178.6973 0.1786 4.3969 -169.5654 -177.9539 8.0839 -3.8574 175.9536 169.6464 -10.5425 100.1555 -71.398 -73.3724 115.0741 0.805 -179.8532 -178.999 0.3429 -62.2312 163.1213 50.0712 117.5761 -17.0714 -130.1215 1.9226 -179.5457 -177.4282 1.1034 43.8999 163.0745 -76.4945 -178.9075 -59.7329 60.6981 -68.1828 50.9918 171.4227 -49.0671 73.0083 -167.3013 174.6608 -63.2638 56.4266 63.8493 -174.0753 -54.3849 100.7514 -25.6063 -143.3454 -87.7668 145.8755 28.1364 101.6244 -136.2454 -15.5113 -70.0865 52.0437 172.7778 -73.3328 47.5602 167.7467 55.0513 175.9443 -63.8691 170.9884 -68.1186 52.068 -174.3547 -53.8413 65.9487 56.9145 177.4279 -62.7822 -57.8831 62.6303 -177.5797 64.4165 -176.5518 -56.4358 -60.6035 58.4283 178.5442 -177.2724 -58.2407 61.8752 178.8876 -61.8522 58.8761 -58.7792 60.481 -178.7908 57.4729 176.7331 -62.5387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00269 0.00342 0.00429 0.00545 0.00625 0.00894 0.00993 0.01274 0.01767 0.01884 0.02070 0.02213 0.02216 0.02248 0.02319 0.02366 0.02430 0.02594 0.03255 0.03687 0.04604 0.04922 0.05053 0.05203 0.05318 0.05346 0.05452 0.05497 0.05538 0.05604 0.05694 0.05722 0.06046 0.06238 0.06374 0.06472 0.06500 0.06686 0.06741 0.08592 0.12882 0.13979 0.15436 0.15549 0.15607 0.15881 0.15964 0.15991 0.15999 0.16004 0.16011 0.16015 0.16043 0.16055 0.16131 0.16158 0.16284 0.16432 0.16511 0.16538 0.16774 0.16984 0.17566 0.18031 0.18471 0.20004 0.20146 0.21377 0.22054 0.22795 0.24089 0.24343 0.25694 0.26461 0.28031 0.28200 0.29742 0.30528 0.31271 0.32793 0.33531 0.33630 0.33875 0.33981 0.34087 0.34180 0.34223 0.34249 0.34273 0.34311 0.34341 0.34354 0.34422 0.34562 0.34570 0.34590 0.34708 0.34824 0.35039 0.35184 0.35426 0.35510 0.35835 0.36301 0.37457 0.38250 0.41140 0.41886 0.42108 0.44917 0.46431 0.46797 0.47407 0.48331 0.50308 0.89132 -3.31362969e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.62738 2.62945 2.04923 2.65475 2.04916 2.64143 2.99711 2.62272 2.81026 2.62637 2.05009 2.04838 2.83089 2.83025 1.93446 2.97697 2.99558 2.05772 2.05881 2.05691 2.05735 2.05772 2.05925 2.93135 2.89535 2.07285 2.07287 2.07228 2.06796 2.06906 2.06850 2.06924 2.93909 2.89688 2.08044 2.06865 2.06768 2.06943 2.06849 2.06723 2.07126 2.09737 2.09096 2.09475 2.12871 2.07510 2.07929 2.01726 2.09636 2.16811 2.16134 2.06273 2.05872 2.07093 2.12111 2.09115 2.08986 2.10461 2.08871 1.97495 1.96215 1.84275 1.95618 1.84605 1.87081 2.11540 2.06298 2.10477 1.89318 1.89421 1.90552 1.93235 1.92182 1.91622 1.89092 1.89583 1.89853 1.92101 1.92999 1.92672 1.80508 2.06848 1.90981 1.91574 1.86635 1.88824 1.93464 1.97250 1.91880 1.89888 1.86817 1.86676 1.92494 1.95152 1.94904 1.87376 1.87514 1.88611 1.75496 2.06117 1.97019 1.92840 1.83468 1.89703 1.93880 1.91227 1.96199 1.87976 1.89025 1.87795 1.93054 1.94631 1.96012 1.87556 1.87418 1.87323 0.03112 -3.12400 -3.12598 0.00209 -0.02453 3.11583 3.13261 -0.01022 -0.00285 3.08319 -3.13089 -0.04485 -0.03319 3.13906 -3.11666 0.05559 1.09057 -2.05966 -2.11163 1.02132 0.03987 -3.10108 -3.13231 0.00992 -2.18215 1.86305 -0.17112 0.98827 -1.24972 2.99930 -0.00953 3.13328 3.13143 -0.00894 0.89412 2.99464 -1.20029 3.13520 -1.04747 1.04079 -1.11493 0.98558 3.07384 -0.94436 1.14215 -3.04323 3.09101 -1.10567 0.99214 1.07294 -3.12374 -1.02593 1.45742 -0.66645 -2.84162 -1.67533 2.48398 0.30882 1.65636 -2.52889 -0.28979 -1.49382 0.60411 2.84321 -1.18133 0.95561 3.03987 1.04209 -3.10416 -1.01990 3.08650 -1.05975 1.02452 3.08615 -1.11345 1.00243 1.01931 3.10290 -1.06440 -1.01135 1.07223 -3.09506 1.13075 -3.07767 -0.99056 -1.06002 1.01474 3.10185 -3.10357 -1.02882 1.05830 -2.98987 -0.90369 1.19972 -0.98442 1.10177 -3.07801 1.02023 3.10641 -1.07337 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 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0.00019 0.00021 -0.00015 -0.00010 -0.00006 -0.00001 0.00027 0.00030 0.00029 0.00018 0.00021 0.00020 0.00006 0.00005 0.00001 0.00000 -0.00037 -0.00037 -0.00036 -0.00039 -0.00039 -0.00038 -0.00039 -0.00039 -0.00038 -0.00007 -0.00009 -0.00011 -0.00000 -0.00003 -0.00005 -0.00003 -0.00005 -0.00007 0.00004 0.00006 -0.00000 0.00003 0.00005 -0.00002 0.00012 0.00007 0.00013 0.00013 0.00008 0.00015 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00004 0.00002 0.00005 0.00006 0.00004 0.00018 0.00017 0.00016 0.00015 0.00015 0.00013 0.00016 0.00015 0.00014 0.00029 0.00028 0.00031 0.00025 0.00025 0.00028 0.00024 0.00023 0.00026 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00001 -0.00000 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-0.00005 -0.00006 -0.00007 -0.00008 -0.00009 -0.00010 -0.00001 -0.00000 0.00001 -0.00007 -0.00006 -0.00005 -0.00006 -0.00005 -0.00003 -0.00005 -0.00004 -0.00007 0.00008 0.00009 0.00005 0.00010 0.00014 0.00004 -0.00002 0.00002 -0.00008 -0.00001 0.00000 -0.00000 0.00002 0.00004 0.00003 0.00004 0.00006 0.00005 -0.00004 -0.00004 -0.00002 -0.00000 -0.00001 0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00004 0.00005 0.00005 0.00006 0.00007 0.00004 0.00005 0.00003 0.00011 0.00012 0.00010 0.00011 0.00012 0.00010 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00001 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 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00003 -0.00004 -0.00002 0.00007 -0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00012 0.00010 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00006 -0.00001 -0.00000 -0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00002 -0.00002 -0.00004 -0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00001 -0.00013 -0.00023 -0.00015 -0.00025 0.00004 -0.00004 0.00005 -0.00003 0.00008 0.00008 0.00011 0.00007 0.00007 0.00010 -0.00006 -0.00004 0.00002 0.00004 -0.00045 -0.00046 -0.00046 -0.00044 -0.00044 -0.00045 -0.00047 -0.00048 -0.00048 -0.00008 -0.00009 -0.00010 -0.00008 -0.00009 -0.00010 -0.00008 -0.00010 -0.00010 -0.00001 0.00002 -0.00007 0.00010 0.00013 0.00004 0.00022 0.00020 0.00018 0.00012 0.00010 0.00007 -0.00001 -0.00001 -0.00000 0.00004 0.00004 0.00005 0.00005 0.00005 0.00006 -0.00006 -0.00005 -0.00004 0.00003 0.00003 0.00004 0.00002 0.00003 0.00004 0.00018 0.00019 0.00019 0.00018 0.00018 0.00018 0.00021 0.00021 0.00021 0.00033 0.00033 0.00034 0.00036 0.00037 0.00038 0.00035 0.00035 0.00036 2.62737 2.62946 2.04923 2.65477 2.04916 2.64142 2.99710 2.62271 2.81025 2.62637 2.05008 2.04838 2.83090 2.83023 1.93445 2.97695 2.99560 2.05771 2.05880 2.05692 2.05736 2.05772 2.05925 2.93139 2.89534 2.07285 2.07287 2.07227 2.06796 2.06906 2.06850 2.06924 2.93908 2.89687 2.08044 2.06864 2.06768 2.06943 2.06849 2.06723 2.07127 2.09736 2.09096 2.09476 2.12872 2.07510 2.07929 2.01726 2.09632 2.16815 2.16134 2.06274 2.05872 2.07093 2.12110 2.09116 2.08986 2.10461 2.08872 1.97494 1.96217 1.84275 1.95618 1.84607 1.87077 2.11538 2.06305 2.10472 1.89318 1.89419 1.90551 1.93235 1.92183 1.91624 1.89092 1.89583 1.89853 1.92100 1.93001 1.92672 1.80497 2.06858 1.90980 1.91574 1.86634 1.88825 1.93465 1.97250 1.91879 1.89887 1.86816 1.86678 1.92493 1.95153 1.94905 1.87376 1.87513 1.88611 1.75502 2.06117 1.97018 1.92835 1.83469 1.89701 1.93879 1.91227 1.96201 1.87977 1.89025 1.87794 1.93052 1.94631 1.96013 1.87557 1.87418 1.87323 0.03113 -3.12401 -3.12597 0.00208 -0.02450 3.11585 3.13264 -0.01021 -0.00288 3.08315 -3.13089 -0.04487 -0.03320 3.13904 -3.11665 0.05559 1.09044 -2.05990 -2.11178 1.02107 0.03992 -3.10112 -3.13226 0.00990 -2.18207 1.86313 -0.17101 0.98834 -1.24965 2.99940 -0.00959 3.13324 3.13145 -0.00890 0.89367 2.99418 -1.20075 3.13476 -1.04791 1.04034 -1.11540 0.98510 3.07336 -0.94444 1.14205 -3.04333 3.09093 -1.10576 0.99204 1.07286 -3.12384 -1.02603 1.45741 -0.66643 -2.84170 -1.67523 2.48412 0.30885 1.65658 -2.52869 -0.28962 -1.49370 0.60421 2.84328 -1.18135 0.95559 3.03987 1.04212 -3.10412 -1.01985 3.08655 -1.05969 1.02458 3.08609 -1.11351 1.00239 1.01934 3.10293 -1.06436 -1.01133 1.07226 -3.09503 1.13094 -3.07749 -0.99037 -1.05984 1.01492 3.10203 -3.10336 -1.02860 1.05851 -2.98955 -0.90336 1.20006 -0.98405 1.10214 -3.07763 1.02058 3.10677 -1.07300 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.000942 0.000252 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.546858e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 30 30 30 31 31 31 32 32 32 2 6 7 3 8 4 12 5 11 6 9 10 13 17 41 21 30 14 15 16 18 19 20 22 23 39 24 25 26 27 28 29 31 32 40 33 34 35 36 37 38 1.3903 1.3914 1.0844 1.4048 1.0844 1.3978 1.586 1.3879 1.4871 1.3898 1.0849 1.084 1.498 1.4977 1.0237 1.5753 1.5852 1.0889 1.0895 1.0885 1.0887 1.0889 1.0897 1.5512 1.5322 1.0969 1.0969 1.0966 1.0943 1.0949 1.0946 1.095 1.5553 1.533 1.1009 1.0947 1.0942 1.0951 1.0946 1.0939 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 12 12 12 31 31 32 30 30 30 33 33 34 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 41 17 41 41 21 30 30 14 15 16 15 16 16 18 19 20 19 20 20 22 23 39 23 39 39 24 25 26 25 26 26 27 28 29 28 29 29 31 32 40 32 40 40 33 34 35 34 35 35 36 37 38 37 38 38 120.1702 119.8033 120.0206 121.9662 118.8947 119.1347 115.5803 120.1127 124.2236 123.8357 118.1858 117.9562 118.6553 121.5308 119.8139 119.74 120.5855 119.6745 113.1564 112.4228 105.5815 112.0811 105.7707 107.1894 121.2033 118.2003 120.5946 108.471 108.5305 109.1782 110.7153 110.112 109.7913 108.3415 108.6229 108.778 110.0657 110.5805 110.3927 103.4236 118.5149 109.4239 109.764 106.9338 108.1881 110.8465 113.0159 109.9392 108.7976 107.0384 106.9575 110.2911 111.8139 111.6719 107.3584 107.4376 108.0664 100.552 118.0965 112.8834 110.489 105.1194 108.6916 111.0853 109.5651 112.4139 107.7026 108.3036 107.5988 110.6116 111.5151 112.3065 107.4619 107.3829 107.3284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 41 41 41 4 4 4 13 13 13 41 41 41 3 3 3 30 30 30 3 3 3 21 21 21 12 12 12 23 23 23 39 39 39 12 12 12 22 22 22 39 39 39 12 12 12 32 32 32 40 40 40 12 12 12 31 31 31 40 40 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 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 30 30 30 30 30 30 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 30 21 30 6 9 6 9 13 17 41 13 17 41 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 22 23 39 22 23 39 31 32 40 31 32 40 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 1.783 -178.992 -179.1054 0.1197 -1.4052 178.524 179.4851 -0.5857 -0.1634 176.6536 -179.3866 -2.5696 -1.9018 179.8548 -178.5717 3.1849 62.4851 -118.01 -120.9874 58.5175 2.2846 -177.6787 -179.4682 0.5684 -125.0278 106.7448 -9.8045 56.624 -71.6034 171.8474 -0.5463 179.5239 179.4178 -0.5121 51.2294 171.5801 -68.7716 179.6337 -60.0156 59.6327 -63.881 56.4697 176.118 -54.1076 65.4402 -174.3643 177.1019 -63.3503 56.8452 61.475 -178.9771 -58.7816 83.5037 -38.185 -162.813 -95.9894 142.3218 17.6938 94.9024 -144.8949 -16.604 -85.5895 34.6132 162.9041 -67.6854 54.7523 174.1717 59.7071 -177.8552 -58.4357 176.8434 -60.7189 58.7005 176.8232 -63.7962 57.4353 58.4023 177.7828 -60.9856 -57.9462 61.4344 -177.3341 64.7875 -176.3378 -56.7547 -60.7347 58.1401 177.7232 -177.8217 -58.9469 60.6362 -171.307 -51.7775 68.7388 -56.4029 63.1265 -176.3571 58.4549 177.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 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 1 No pseudopotential on this center. 25 1 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 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 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. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 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4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 32 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 36 H 1S 2S 3PX 3PY 3PZ 37 H 1S 2S 3PX 3PY 3PZ 38 H 1S 2S 3PX 3PY 3PZ 39 H 1S 2S 3PX 3PY 3PZ 40 H 1S 2S 3PX 3PY 3PZ 41 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ 1.99657 0.68363 0.75808 0.75066 0.54996 0.49174 0.19542 0.23767 0.39872 0.00292 0.00503 0.00366 0.01066 0.01254 1.99660 0.68221 0.75456 0.74416 0.55235 0.52361 0.20516 0.27237 0.40655 0.00283 0.00566 0.00330 0.01197 0.01212 1.99706 0.67491 0.79582 0.72368 0.55120 0.51099 0.13669 0.17032 0.37294 0.00306 0.00435 0.00636 0.00816 0.00973 1.99665 0.67914 0.73780 0.65743 0.64340 0.43281 0.15659 0.11455 0.42387 0.00443 0.00762 0.00598 0.01444 0.01887 1.99652 0.67922 0.74625 0.75176 0.57768 0.46723 0.16027 0.27455 0.41802 0.00284 0.00632 0.00343 0.01197 0.00963 1.99653 0.68343 0.75731 0.74872 0.55326 0.50983 0.29229 0.16820 0.39581 0.00312 0.00287 0.00598 0.01270 0.01038 0.52946 0.28965 0.00357 0.00592 0.00248 0.52988 0.30345 0.00300 0.00652 0.00281 0.52758 0.29948 0.00314 0.00634 0.00288 0.52927 0.28663 0.00777 0.00184 0.00247 1.99718 0.76777 0.85087 0.83491 0.82392 0.83818 0.47239 0.44184 0.42543 0.01199 0.00583 0.01210 0.00952 0.00851 1.99715 0.56870 0.62814 0.19673 0.57932 0.33460 0.14023 0.10979 0.10493 0.01353 0.01501 0.00867 0.00982 0.00644 1.99643 0.65998 0.75773 0.72481 0.60688 0.60734 0.36994 0.32418 0.17519 0.01074 0.00315 0.01197 0.00458 0.00842 0.52106 0.25936 0.00218 0.00415 0.00474 0.52285 0.26596 0.00426 0.00507 0.00170 0.52231 0.26650 0.00668 0.00295 0.00152 1.99648 0.66082 0.76327 0.68150 0.64327 0.60531 0.37782 0.26800 0.21630 0.00888 0.00285 0.01329 0.00566 0.00824 0.52123 0.27052 0.00245 0.00286 0.00593 0.52151 0.26539 0.00676 0.00256 0.00173 0.52303 0.26760 0.00410 0.00528 0.00165 1.99726 0.64248 0.71335 0.66427 0.71732 0.58195 0.31435 0.23385 0.28739 0.00590 0.00547 0.00799 0.00923 0.00594 1.99659 0.64661 0.70956 0.69008 0.69492 0.62757 0.35864 0.29402 0.35601 0.00512 0.00754 0.00733 0.00593 0.00631 1.99647 0.64755 0.70854 0.69715 0.69912 0.61094 0.33835 0.30486 0.33743 0.00489 0.00713 0.00785 0.00850 0.00362 0.52551 0.33854 0.00585 0.00258 0.00278 0.52548 0.34137 0.00345 0.00466 0.00331 0.52095 0.30949 0.00363 0.00230 0.00538 0.52522 0.33024 0.00353 0.00232 0.00538 0.52691 0.33288 0.00233 0.00567 0.00328 0.52462 0.34182 0.00625 0.00246 0.00270 1.99722 0.64059 0.69622 0.66238 0.72664 0.60270 0.26656 0.29315 0.30380 0.00461 0.00800 0.00700 0.00734 0.00783 1.99657 0.64655 0.71419 0.67780 0.70490 0.62882 0.36811 0.27220 0.36185 0.00604 0.00637 0.00664 0.00504 0.00773 1.99647 0.64737 0.68614 0.70219 0.71603 0.60927 0.28200 0.32740 0.36575 0.00468 0.00931 0.00511 0.00741 0.00530 0.52313 0.31697 0.00371 0.00384 0.00368 0.52174 0.31312 0.00332 0.00218 0.00584 0.52460 0.32095 0.00576 0.00306 0.00248 0.52456 0.32548 0.00327 0.00224 0.00572 0.52328 0.32518 0.00373 0.00351 0.00416 0.52802 0.35097 0.00221 0.00610 0.00302 0.52768 0.33726 0.00647 0.00259 0.00301 0.53142 0.36787 0.00356 0.00340 0.00501 0.49554 0.11980 0.01345 0.00531 0.00404 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C C H H H H N B C H H H C H H H C C C H H H H H H C C C H H H H H H H H H -0.097257 -0.173435 0.034723 0.106422 -0.105684 -0.140423 0.168920 0.154338 0.160573 0.172019 -0.500425 0.286923 -0.261324 0.208511 0.200171 0.200043 -0.251690 0.197003 0.202044 0.198348 -0.186735 -0.406231 -0.372398 0.124742 0.121730 0.158257 0.133299 0.128935 0.122157 -0.224060 -0.402802 -0.364430 0.148663 0.153804 0.143152 0.138738 0.140130 0.109674 0.122982 0.088741 0.361853 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 56 57 58 59 60 61 62 63 64 65 O O O O O V V V V V -0.457593 -0.422893 -0.418325 -0.399690 -0.388358 -0.035283 -0.009210 0.019038 0.058771 0.098833 1.194589 1.309580 1.263437 1.183731 1.204364 1.188850 1.361444 1.310178 1.082731 1.302896 6.233924840097D+02 7.3312 19.2984 1.7878 20.7213 -67.9770 2.1078 -90.5429 28.3003 2.0728 9.9505 -15.8396 54.2451 -38.4055 28.3003 2.0728 9.9505 -520.5525 -241.3124 11.0605 -61.8180 -173.1399 7.4449 -174.1570 -225.4133 51.6424 10.1305 -4450.2219 -2775.8541 -1051.4197 -1258.6276 59.7866 -717.7342 118.7304 49.9804 -100.3269 -1398.7430 -897.0060 -968.4783 -18.2496 69.7981 -412.3037 0 -627.8180911 8.773E-9 1.109E-5 -11.7763791,40.329926,-28.5535469,21.0406108,1.5410568,7.3979486 C01 [X(C14H25B1N1)] -0.967396 2.5128144 0.7062663 0.000006108 -0.000008274 -0.000025655 0.000001164 -0.000009124 -0.000013063 0.000001793 0.000019821 -0.000010296 0.000000586 -0.000002943 -0.000000914 -0.000001718 -0.000001344 -0.000018172 0.000001024 -0.000001072 -0.000022062 0.000004369 -0.000003120 -0.000033015 0.000006398 -0.000001559 -0.000022845 -0.000005572 -0.000009132 -0.000011455 -0.000001218 -0.000006791 -0.000030230 -0.000002912 -0.000005315 0.000003579 -0.000013803 -0.000007390 0.000005428 -0.000015398 -0.000012635 0.000005951 -0.000018042 -0.000011293 0.000004114 -0.000010469 -0.000011647 0.000010476 -0.000015998 -0.000003077 -0.000006951 0.000004256 -0.000001419 0.000004410 0.000007861 0.000005669 0.000005926 -0.000000879 0.000003870 0.000007353 -0.000001197 0.000001455 0.000015975 0.000014091 0.000001478 0.000003893 0.000014714 0.000009145 0.000013687 0.000017805 0.000008325 -0.000004807 0.000013912 0.000011933 -0.000000075 0.000006836 0.000006762 0.000011768 0.000016888 0.000015946 0.000010592 0.000021814 0.000013921 -0.000003006 0.000012004 0.000009939 -0.000009625 0.000018355 0.000008249 -0.000010406 -0.000006556 -0.000014187 0.000006233 -0.000005668 0.000000001 0.000005640 -0.000005271 -0.000004168 0.000017726 -0.000005736 0.000001510 0.000001336 -0.000017021 -0.000008282 0.000007306 -0.000007016 -0.000008299 -0.000003101 -0.000013106 -0.000005516 0.000022067 -0.000002017 0.000005820 0.000017271 -0.000000871 0.000002293 0.000024999 0.000007417 0.000007405 0.000012181 -0.000010076 -0.000001436 0.000005245 -0.000016853 0.000004479 0.000002523 192.96749999999992 AuxInfo=1/0/N:22,23,31,32,13,17,1,6,2,5,21,30,3,4,12,11/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,16.4/rA:41nC3C3C3C3C3C3HHHHN4BCHHHCHHHCCCHHHHHHCCCHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s22;s22;s22;s23;s23;s23;s12;s30;s30;s31;s31;s31;s32;s32;s32;s21;s30;s11;/rC:-.786,1.0921,-.1017;.5986,1.0279,-.211;1.4119,2.1595,-.0332;.7366,3.3487,.256;-.6452,3.4541,.3309;-1.4116,2.3082,.1549;-1.3791,.1936,-.2315;1.0633,.0725,-.4277;-1.1321,4.4046,.5217;-2.492,2.3702,.2178;1.542,4.5823,.4587;2.9909,2.0212,-.0892;1.2695,5.255,1.7691;1.3575,4.514,2.5622;1.9972,6.0542,1.906;.2637,5.6708,1.7553;1.4332,5.5314,-.6948;1.6921,4.9946,-1.6058;.4076,5.8925,-.7525;2.1195,6.362,-.5315;3.7221,1.5413,-1.3994;3.8468,2.84,-2.2385;3.0674,.4413,-2.2413;2.8603,3.1868,-2.5699;4.3441,3.6539,-1.6975;4.438,2.6472,-3.139;3.6571,.2527,-3.1444;2.9982,-.5036,-1.6932;2.0587,.7231,-2.561;3.8218,2.3912,1.2091;3.9728,.9869,1.8604;5.1947,3.0477,1.0248;4.5739,.3233,1.2306;4.4822,1.0828,2.8239;3.0064,.5053,2.0432;5.7238,3.1093,1.9811;5.8243,2.4749,.3376;5.1189,4.0659,.6264;4.7418,1.2218,-1.1518;3.2421,2.9831,1.9341;2.516,4.2706,.5032; Gaussian 16 GINC-IRENE3550 ZOUBRITL Me_iPr-H+ restart2 DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.96749999999992 AuxInfo=1/0/N:22,23,31,32,13,17,1,6,2,5,21,30,3,4,12,11/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,16.4/rA:41nC3C3C3C3C3C3HHHHN4BCHHHCHHHCCCHHHHHHCCCHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s22;s22;s22;s23;s23;s23;s12;s30;s30;s31;s31;s31;s32;s32;s32;s21;s30;s11;/rC:-.786,1.0921,-.1017;.5986,1.0279,-.211;1.4119,2.1595,-.0332;.7366,3.3487,.256;-.6452,3.4541,.3309;-1.4116,2.3082,.1549;-1.3791,.1936,-.2315;1.0633,.0725,-.4277;-1.1321,4.4046,.5217;-2.492,2.3702,.2178;1.542,4.5823,.4587;2.9909,2.0212,-.0892;1.2695,5.255,1.7691;1.3575,4.514,2.5622;1.9972,6.0542,1.906;.2637,5.6708,1.7553;1.4332,5.5315,-.6948;1.6921,4.9946,-1.6058;.4076,5.8925,-.7525;2.1195,6.362,-.5315;3.7221,1.5413,-1.3994;3.8468,2.84,-2.2385;3.0674,.4413,-2.2414;2.8603,3.1868,-2.5699;4.3441,3.6539,-1.6975;4.438,2.6472,-3.139;3.6571,.2527,-3.1444;2.9982,-.5036,-1.6932;2.0587,.7231,-2.561;3.8218,2.3912,1.2091;3.9728,.9869,1.8604;5.1947,3.0477,1.0248;4.5739,.3233,1.2306;4.4822,1.0828,2.8239;3.0064,.5053,2.0432;5.7238,3.1093,1.9811;5.8243,2.4749,.3376;5.1189,4.0659,.6264;4.7418,1.2218,-1.1518;3.2421,2.9831,1.9341;2.516,4.2706,.5032; Me_iPr-H+ restart2 DZ Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 30 30 30 31 31 31 32 32 32 2 6 7 3 8 4 12 5 11 6 9 10 13 17 41 21 30 14 15 16 18 19 20 22 23 39 24 25 26 27 28 29 31 32 40 33 34 35 36 37 38 1.3903 1.3914 1.0844 1.4048 1.0844 1.3978 1.586 1.3879 1.4871 1.3898 1.0849 1.084 1.498 1.4977 1.0237 1.5753 1.5852 1.0889 1.0895 1.0885 1.0887 1.0889 1.0897 1.5512 1.5322 1.0969 1.0969 1.0966 1.0943 1.0949 1.0946 1.095 1.5553 1.533 1.1009 1.0947 1.0942 1.0951 1.0946 1.0939 1.0961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 12 12 12 31 31 32 30 30 30 33 33 34 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 41 17 41 41 21 30 30 14 15 16 15 16 16 18 19 20 19 20 20 22 23 39 23 39 39 24 25 26 25 26 26 27 28 29 28 29 29 31 32 40 32 40 40 33 34 35 34 35 35 36 37 38 37 38 38 120.1702 119.8033 120.0206 121.9662 118.8947 119.1347 115.5803 120.1127 124.2236 123.8357 118.1858 117.9562 118.6553 121.5308 119.8139 119.74 120.5855 119.6745 113.1564 112.4228 105.5815 112.0811 105.7707 107.1894 121.2033 118.2003 120.5946 108.471 108.5305 109.1782 110.7153 110.112 109.7913 108.3415 108.6229 108.778 110.0657 110.5805 110.3927 103.4236 118.5149 109.4239 109.764 106.9338 108.1881 110.8465 113.0159 109.9392 108.7976 107.0384 106.9575 110.2911 111.8139 111.6719 107.3584 107.4376 108.0664 100.552 118.0965 112.8834 110.489 105.1194 108.6916 111.0853 109.5651 112.4139 107.7026 108.3036 107.5988 110.6116 111.5151 112.3065 107.4619 107.3829 107.3284 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 41 41 41 4 4 4 13 13 13 41 41 41 3 3 3 30 30 30 3 3 3 21 21 21 12 12 12 23 23 23 39 39 39 12 12 12 22 22 22 39 39 39 12 12 12 32 32 32 40 40 40 12 12 12 31 31 31 40 40 40 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 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 30 30 30 30 30 30 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 30 21 30 6 9 6 9 13 17 41 13 17 41 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 22 23 39 22 23 39 31 32 40 31 32 40 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1.783 -178.992 -179.1054 0.1197 -1.4052 178.524 179.4851 -0.5857 -0.1634 176.6536 -179.3866 -2.5696 -1.9018 179.8548 -178.5717 3.1849 62.4851 -118.01 -120.9874 58.5175 2.2846 -177.6787 -179.4682 0.5684 -125.0278 106.7448 -9.8045 56.624 -71.6034 171.8474 -0.5463 179.5239 179.4178 -0.5121 51.2294 171.5801 -68.7716 179.6337 -60.0156 59.6327 -63.881 56.4697 176.118 -54.1076 65.4402 -174.3643 177.1019 -63.3503 56.8452 61.475 -178.9771 -58.7816 83.5037 -38.185 -162.813 -95.9894 142.3218 17.6938 94.9024 -144.8949 -16.604 -85.5895 34.6132 162.9041 -67.6854 54.7523 174.1717 59.7071 -177.8552 -58.4357 176.8434 -60.7189 58.7005 176.8232 -63.7962 57.4353 58.4023 177.7828 -60.9856 -57.9462 61.4344 -177.3341 64.7875 -176.3378 -56.7547 -60.7347 58.1401 177.7232 -177.8217 -58.9469 60.6362 -171.307 -51.7775 68.7388 -56.4029 63.1265 -176.3571 58.4549 177.9843 -61.4993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00139 0.00182 0.00242 0.00317 0.00350 0.00486 0.00573 0.00735 0.01227 0.01512 0.01650 0.01846 0.02108 0.02338 0.02353 0.02433 0.02641 0.02677 0.02845 0.02912 0.02960 0.03965 0.04231 0.04429 0.04514 0.04542 0.04594 0.04634 0.04674 0.04723 0.04738 0.04751 0.04814 0.04829 0.04893 0.05007 0.05023 0.05100 0.05301 0.05504 0.07241 0.10329 0.11420 0.11764 0.11918 0.12033 0.12168 0.12398 0.12517 0.12566 0.12793 0.13049 0.13117 0.13577 0.13895 0.14434 0.14513 0.14867 0.15393 0.15476 0.15598 0.16412 0.16760 0.16870 0.17455 0.17874 0.18399 0.18578 0.19242 0.19338 0.19483 0.19822 0.20135 0.21122 0.23238 0.25453 0.27416 0.27432 0.27817 0.29640 0.30254 0.30714 0.31395 0.32174 0.32881 0.33141 0.33888 0.33914 0.34130 0.34139 0.34274 0.34299 0.34355 0.34408 0.34597 0.34868 0.34905 0.34971 0.35220 0.35535 0.35736 0.35771 0.35954 0.36099 0.36446 0.36540 0.36972 0.37203 0.37257 0.37980 0.40944 0.43211 0.44566 0.48109 0.49278 0.52916 0.67039 Angle between quadratic step and forces= 72.67 degrees. 1 2 0.00068992 0.00000029 0.00000025 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 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.62738 2.62945 2.04923 2.65475 2.04916 2.64143 2.99711 2.62272 2.81026 2.62637 2.05009 2.04838 2.83089 2.83025 1.93446 2.97697 2.99558 2.05772 2.05881 2.05691 2.05735 2.05772 2.05925 2.93135 2.89535 2.07285 2.07287 2.07228 2.06796 2.06906 2.06850 2.06924 2.93909 2.89688 2.08044 2.06865 2.06768 2.06943 2.06849 2.06723 2.07126 2.09737 2.09096 2.09475 2.12871 2.07510 2.07929 2.01726 2.09636 2.16811 2.16134 2.06273 2.05872 2.07093 2.12111 2.09115 2.08986 2.10461 2.08871 1.97495 1.96215 1.84275 1.95618 1.84605 1.87081 2.11540 2.06298 2.10477 1.89318 1.89421 1.90552 1.93235 1.92182 1.91622 1.89092 1.89583 1.89853 1.92101 1.92999 1.92672 1.80508 2.06848 1.90981 1.91574 1.86635 1.88824 1.93464 1.97250 1.91880 1.89888 1.86817 1.86676 1.92494 1.95152 1.94904 1.87376 1.87514 1.88611 1.75496 2.06117 1.97019 1.92840 1.83468 1.89703 1.93880 1.91227 1.96199 1.87976 1.89025 1.87795 1.93054 1.94631 1.96012 1.87556 1.87418 1.87323 0.03112 -3.12400 -3.12598 0.00209 -0.02453 3.11583 3.13261 -0.01022 -0.00285 3.08319 -3.13089 -0.04485 -0.03319 3.13906 -3.11666 0.05559 1.09057 -2.05966 -2.11163 1.02132 0.03987 -3.10108 -3.13231 0.00992 -2.18215 1.86305 -0.17112 0.98827 -1.24972 2.99930 -0.00953 3.13328 3.13143 -0.00894 0.89412 2.99464 -1.20029 3.13520 -1.04747 1.04079 -1.11493 0.98558 3.07384 -0.94436 1.14215 -3.04323 3.09101 -1.10567 0.99214 1.07294 -3.12374 -1.02593 1.45742 -0.66645 -2.84162 -1.67533 2.48398 0.30882 1.65636 -2.52889 -0.28979 -1.49382 0.60411 2.84321 -1.18133 0.95561 3.03987 1.04209 -3.10416 -1.01990 3.08650 -1.05975 1.02452 3.08615 -1.11345 1.00243 1.01931 3.10290 -1.06440 -1.01135 1.07223 -3.09506 1.13075 -3.07767 -0.99056 -1.06002 1.01474 3.10185 -3.10357 -1.02882 1.05830 -2.98987 -0.90369 1.19972 -0.98442 1.10177 -3.07801 1.02023 3.10641 -1.07337 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00000 -0.00007 0.00004 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00014 0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00008 -0.00002 -0.00002 0.00005 -0.00007 0.00008 0.00013 -0.00021 0.00003 -0.00003 -0.00006 -0.00004 0.00003 0.00006 0.00003 -0.00001 -0.00005 0.00002 0.00003 -0.00003 -0.00015 0.00021 -0.00007 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00025 -0.00006 -0.00003 -0.00010 0.00005 -0.00008 -0.00009 0.00002 0.00007 0.00004 -0.00002 -0.00003 -0.00004 0.00006 0.00004 0.00002 -0.00003 -0.00005 -0.00001 0.00004 -0.00002 0.00004 0.00004 0.00003 0.00004 0.00003 -0.00002 -0.00019 -0.00008 -0.00025 0.00004 -0.00000 0.00022 0.00018 -0.00038 -0.00052 -0.00057 -0.00071 -0.00002 -0.00010 0.00002 -0.00006 -0.00005 -0.00007 -0.00001 -0.00008 -0.00010 -0.00005 -0.00002 -0.00001 0.00005 0.00006 -0.00130 -0.00135 -0.00132 -0.00123 -0.00127 -0.00125 -0.00130 -0.00134 -0.00132 0.00004 0.00008 0.00001 0.00002 0.00006 -0.00001 0.00002 0.00006 -0.00001 0.00011 0.00012 0.00003 0.00025 0.00026 0.00017 0.00061 0.00064 0.00043 0.00048 0.00050 0.00029 -0.00020 -0.00024 -0.00021 -0.00005 -0.00010 -0.00006 -0.00006 -0.00010 -0.00007 0.00004 0.00005 0.00007 0.00011 0.00012 0.00014 0.00010 0.00010 0.00012 0.00034 0.00035 0.00038 0.00031 0.00032 0.00035 0.00043 0.00044 0.00047 0.00050 0.00053 0.00054 0.00071 0.00075 0.00075 0.00067 0.00071 0.00072 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00004 -0.00001 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00004 0.00001 0.00009 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00007 0.00004 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00014 0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00008 -0.00002 -0.00002 0.00005 -0.00007 0.00008 0.00013 -0.00021 0.00003 -0.00003 -0.00006 -0.00004 0.00003 0.00006 0.00003 -0.00001 -0.00005 0.00002 0.00003 -0.00003 -0.00015 0.00021 -0.00007 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00025 -0.00006 -0.00003 -0.00010 0.00005 -0.00008 -0.00009 0.00002 0.00007 0.00004 -0.00002 -0.00003 -0.00004 0.00006 0.00004 0.00002 -0.00003 -0.00005 -0.00001 0.00004 -0.00002 0.00004 0.00004 0.00003 0.00004 0.00003 -0.00002 -0.00019 -0.00008 -0.00025 0.00004 -0.00000 0.00022 0.00018 -0.00038 -0.00052 -0.00057 -0.00071 -0.00002 -0.00010 0.00002 -0.00006 -0.00005 -0.00007 -0.00001 -0.00008 -0.00010 -0.00005 -0.00002 -0.00001 0.00005 0.00006 -0.00130 -0.00135 -0.00132 -0.00123 -0.00127 -0.00125 -0.00130 -0.00134 -0.00132 0.00004 0.00008 0.00001 0.00002 0.00006 -0.00001 0.00002 0.00006 -0.00001 0.00011 0.00012 0.00003 0.00025 0.00026 0.00017 0.00061 0.00064 0.00043 0.00048 0.00050 0.00029 -0.00020 -0.00024 -0.00021 -0.00005 -0.00010 -0.00006 -0.00006 -0.00010 -0.00007 0.00004 0.00005 0.00007 0.00011 0.00012 0.00014 0.00010 0.00010 0.00012 0.00034 0.00035 0.00038 0.00031 0.00032 0.00035 0.00043 0.00044 0.00047 0.00050 0.00053 0.00054 0.00071 0.00075 0.00075 0.00067 0.00071 0.00072 2.62737 2.62946 2.04923 2.65478 2.04916 2.64143 2.99708 2.62271 2.81021 2.62638 2.05009 2.04838 2.83089 2.83025 1.93442 2.97698 2.99568 2.05772 2.05880 2.05692 2.05736 2.05773 2.05926 2.93137 2.89534 2.07285 2.07287 2.07227 2.06796 2.06906 2.06849 2.06924 2.93902 2.89692 2.08045 2.06864 2.06768 2.06943 2.06849 2.06723 2.07126 2.09736 2.09097 2.09475 2.12870 2.07511 2.07930 2.01727 2.09622 2.16823 2.16134 2.06273 2.05873 2.07091 2.12110 2.09117 2.08987 2.10460 2.08871 1.97493 1.96222 1.84273 1.95616 1.84609 1.87073 2.11548 2.06311 2.10456 1.89321 1.89418 1.90546 1.93231 1.92185 1.91628 1.89095 1.89582 1.89849 1.92103 1.93003 1.92669 1.80493 2.06868 1.90973 1.91573 1.86637 1.88823 1.93465 1.97249 1.91882 1.89884 1.86816 1.86678 1.92493 1.95154 1.94905 1.87376 1.87512 1.88611 1.75522 2.06112 1.97016 1.92829 1.83473 1.89694 1.93872 1.91229 1.96206 1.87981 1.89024 1.87793 1.93050 1.94636 1.96015 1.87558 1.87415 1.87319 0.03111 -3.12396 -3.12600 0.00213 -0.02449 3.11586 3.13265 -0.01019 -0.00287 3.08300 -3.13097 -0.04510 -0.03315 3.13906 -3.11644 0.05577 1.09019 -2.06018 -2.11220 1.02061 0.03986 -3.10117 -3.13229 0.00987 -2.18219 1.86298 -0.17113 0.98819 -1.24982 2.99926 -0.00956 3.13327 3.13149 -0.00887 0.89282 2.99329 -1.20161 3.13397 -1.04874 1.03954 -1.11623 0.98424 3.07252 -0.94432 1.14223 -3.04322 3.09103 -1.10561 0.99212 1.07296 -3.12368 -1.02595 1.45752 -0.66633 -2.84160 -1.67508 2.48425 0.30898 1.65697 -2.52825 -0.28936 -1.49334 0.60462 2.84350 -1.18153 0.95536 3.03966 1.04203 -3.10425 -1.01996 3.08644 -1.05985 1.02445 3.08619 -1.11341 1.00250 1.01942 3.10301 -1.06426 -1.01125 1.07234 -3.09494 1.13109 -3.07732 -0.99018 -1.05971 1.01506 3.10220 -3.10315 -1.02838 1.05877 -2.98937 -0.90315 1.20026 -0.98370 1.10251 -3.07726 1.02090 3.10712 -1.07265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.002908 0.000690 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.351373e-08 0.000000 1.390348 0.000000 2.444333 1.404835 0.000000 2.745648 2.371306 1.397786 0.000000 2.405482 2.779794 2.457727 1.387882 0.000000 1.391447 2.411168 2.833662 2.389094 1.389816 0.000000 1.084404 2.146561 3.419619 3.829968 3.389133 2.149857 0.000000 2.136803 1.084370 2.152385 3.362701 3.863989 3.385731 2.453307 0.000000 3.388432 3.864508 3.438129 2.162853 1.084861 2.146574 4.285008 4.948654 0.000000 2.155449 3.396600 3.917579 3.373814 2.144340 1.083954 2.485552 4.282096 2.465843 0.000000 4.232645 3.737952 2.475682 1.487124 2.464326 3.740009 5.316968 4.620989 2.680757 4.606964 0.000000 3.889499 2.593189 1.586004 2.638728 3.930755 4.418564 4.738911 2.761819 4.801355 5.502489 2.993096 0.000000 5.005552 4.715891 3.584845 2.491541 2.996312 4.298623 6.052789 5.632738 2.836772 4.987759 1.498041 4.107800 0.000000 4.837441 4.518787 3.504684 2.657439 3.180040 4.281193 5.827535 5.362243 3.220828 4.991042 2.112684 3.988979 1.088896 0.000000 6.033244 5.630405 4.389979 3.410496 4.027861 5.359028 7.093348 6.488419 3.798726 6.047708 2.113874 4.607935 1.089476 1.792182 0.000000 5.051304 5.053251 4.104487 2.804302 2.787260 4.083571 6.053667 6.061929 2.252445 4.566399 2.121368 4.915228 1.088469 1.784812 1.781790 0.000000 4.998476 4.605732 3.436345 2.480684 3.112437 4.382318 6.051187 5.478026 3.054620 5.121858 1.497705 3.887754 2.484771 3.412998 2.712073 2.718490 0.000000 4.861330 4.344633 3.254148 2.662378 3.403950 4.466526 5.862627 5.100032 3.584777 5.264883 2.110593 3.581571 3.411275 4.208925 3.680872 3.714152 1.088703 0.000000 4.989186 4.898363 3.932118 2.756152 2.868395 4.120696 5.995096 5.865853 2.491582 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5.545301 5.277287 4.709863 2.394879 3.840143 2.990510 4.510543 4.406162 4.097493 3.717932 3.767834 2.613799 4.121727 2.057259 0.000000 0.5992238 0.4412225 0.3606196 1 -627.818091061 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 8.14D+01 3.64D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 4.73D+00 3.08D-01. 123 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 6.37D-02 5.89D-02. 123 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 5.17D-04 3.41D-03. 123 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 2.65D-06 1.52D-04. 123 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 1.18D-08 9.64D-06. 84 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 5.11D-11 5.57D-07. 10 vectors produced by pass 7 Test12= 1.73D-14 1.00D-09 XBig12= 2.03D-13 3.40D-08. 3 vectors produced by pass 8 Test12= 1.73D-14 1.00D-09 XBig12= 7.76D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 835 with 126 vectors. Isotropic polarizability for W= 0.000000 180.33 Bohr**3. 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0.00149 -0.00141 -0.00020 -0.00435 -0.00024 -0.00311 -0.00319 -0.00403 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 32 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 36 H 1S 2S 3PX 3PY 3PZ 37 H 1S 2S 3PX 3PY 3PZ 38 H 1S 2S 3PX 3PY 3PZ 39 H 1S 2S 3PX 3PY 3PZ 40 H 1S 2S 3PX 3PY 3PZ 41 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ 1.99657 0.68363 0.75808 0.75066 0.54996 0.49174 0.19542 0.23767 0.39872 0.00292 0.00503 0.00366 0.01066 0.01254 1.99660 0.68221 0.75456 0.74416 0.55235 0.52361 0.20516 0.27237 0.40655 0.00283 0.00566 0.00330 0.01197 0.01212 1.99706 0.67491 0.79582 0.72368 0.55120 0.51099 0.13669 0.17032 0.37294 0.00306 0.00435 0.00636 0.00816 0.00973 1.99665 0.67914 0.73780 0.65743 0.64340 0.43281 0.15659 0.11455 0.42387 0.00443 0.00762 0.00598 0.01444 0.01887 1.99652 0.67922 0.74625 0.75176 0.57768 0.46723 0.16027 0.27455 0.41802 0.00284 0.00632 0.00343 0.01197 0.00963 1.99653 0.68343 0.75731 0.74872 0.55326 0.50983 0.29229 0.16820 0.39581 0.00312 0.00287 0.00598 0.01270 0.01038 0.52946 0.28965 0.00357 0.00592 0.00248 0.52988 0.30345 0.00300 0.00652 0.00281 0.52758 0.29948 0.00314 0.00634 0.00288 0.52927 0.28663 0.00777 0.00184 0.00247 1.99718 0.76777 0.85087 0.83491 0.82392 0.83818 0.47239 0.44184 0.42543 0.01199 0.00583 0.01210 0.00952 0.00851 1.99715 0.56870 0.62814 0.19673 0.57932 0.33460 0.14023 0.10979 0.10493 0.01353 0.01501 0.00867 0.00982 0.00644 1.99643 0.65998 0.75773 0.72481 0.60688 0.60734 0.36994 0.32418 0.17519 0.01074 0.00315 0.01197 0.00458 0.00842 0.52106 0.25936 0.00218 0.00415 0.00474 0.52285 0.26596 0.00426 0.00507 0.00170 0.52231 0.26650 0.00668 0.00295 0.00152 1.99648 0.66082 0.76327 0.68150 0.64327 0.60531 0.37782 0.26800 0.21630 0.00888 0.00285 0.01329 0.00566 0.00824 0.52123 0.27052 0.00245 0.00286 0.00593 0.52151 0.26539 0.00676 0.00256 0.00173 0.52303 0.26760 0.00410 0.00528 0.00165 1.99726 0.64248 0.71335 0.66427 0.71732 0.58195 0.31435 0.23385 0.28739 0.00590 0.00547 0.00799 0.00923 0.00594 1.99659 0.64661 0.70956 0.69008 0.69492 0.62757 0.35864 0.29402 0.35601 0.00512 0.00754 0.00733 0.00593 0.00631 1.99647 0.64754 0.70854 0.69715 0.69912 0.61094 0.33835 0.30486 0.33743 0.00489 0.00713 0.00785 0.00850 0.00362 0.52551 0.33854 0.00585 0.00258 0.00278 0.52548 0.34137 0.00345 0.00466 0.00331 0.52094 0.30949 0.00363 0.00230 0.00538 0.52522 0.33024 0.00353 0.00232 0.00538 0.52691 0.33288 0.00233 0.00567 0.00328 0.52462 0.34182 0.00625 0.00246 0.00270 1.99722 0.64059 0.69622 0.66238 0.72664 0.60270 0.26656 0.29315 0.30380 0.00461 0.00800 0.00700 0.00734 0.00783 1.99657 0.64655 0.71419 0.67780 0.70490 0.62882 0.36811 0.27220 0.36185 0.00604 0.00637 0.00664 0.00504 0.00773 1.99647 0.64737 0.68614 0.70219 0.71603 0.60927 0.28200 0.32740 0.36575 0.00468 0.00931 0.00511 0.00741 0.00530 0.52313 0.31697 0.00371 0.00384 0.00368 0.52174 0.31312 0.00332 0.00218 0.00584 0.52460 0.32095 0.00576 0.00306 0.00248 0.52456 0.32548 0.00327 0.00224 0.00572 0.52328 0.32518 0.00373 0.00351 0.00416 0.52802 0.35097 0.00221 0.00610 0.00302 0.52768 0.33726 0.00647 0.00259 0.00301 0.53142 0.36787 0.00356 0.00340 0.00501 0.49554 0.11980 0.01345 0.00531 0.00404 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C C H H H H N B C H H H C H H H C C C H H H H H H C C C H H H H H H H H H -0.097257 -0.173435 0.034724 0.106422 -0.105685 -0.140424 0.168920 0.154338 0.160573 0.172019 -0.500425 0.286923 -0.261324 0.208511 0.200171 0.200043 -0.251690 0.197003 0.202044 0.198348 -0.186735 -0.406232 -0.372397 0.124743 0.121731 0.158258 0.133299 0.128934 0.122157 -0.224061 -0.402802 -0.364430 0.148663 0.153804 0.143152 0.138738 0.140130 0.109674 0.122982 0.088741 0.361853 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 21 22 23 30 31 32 C C C C C C N B C C C C C C C C 0.071663 -0.019097 0.034724 0.106422 0.054889 0.031595 -0.138573 0.286923 0.347401 0.345705 -0.063753 -0.001501 0.011993 -0.135319 0.042817 0.024111 1.00000 208.394 1.089 189.095 -2.676 12.138 143.508 196.099 -0.071 188.305 -2.992 9.832 140.679 -28.2169 -14.9372 -0.0005 0.0003 0.0004 15.4498 61.8511 68.9982 84.8726 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.3413 66.4321 83.1492 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Gaussian 16 GINC-IRENE3550 ZOUBRITL Me_iPr-H+ restart2 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) 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 0 0 0 0 0 0 192.96749999999992 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NProcShared=64 Mem=60GB OldChk=Me_iPr-H+_restart2_DZ.chk Chk=Me_iPr-H+_restart2.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 6/28=1,96=20/1 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 6/19=2,28=1,96=20/1 99/9=1/99 Me_iPr-H+ restart2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_iPr-H+_restart2.chk" Charge = 1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 4 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00182 0.00258 0.00319 0.00351 0.00501 0.00595 0.00776 0.01361 0.01511 0.01685 0.01846 0.02124 0.02338 0.02358 0.02434 0.02669 0.02696 0.02847 0.02913 0.02960 0.03973 0.04267 0.04429 0.04523 0.04541 0.04599 0.04635 0.04678 0.04727 0.04737 0.04751 0.04823 0.04829 0.04901 0.05007 0.05042 0.05141 0.05308 0.05538 0.07242 0.10334 0.11429 0.11813 0.11927 0.12084 0.12205 0.12427 0.12516 0.12592 0.12820 0.13050 0.13118 0.13621 0.13899 0.14469 0.14595 0.14901 0.15403 0.15512 0.15611 0.16434 0.16756 0.16872 0.17455 0.17879 0.18399 0.18583 0.19242 0.19341 0.19478 0.19825 0.20173 0.21123 0.23228 0.25482 0.27415 0.27439 0.27816 0.29912 0.30256 0.30840 0.31447 0.32212 0.32919 0.33200 0.33865 0.33936 0.34135 0.34146 0.34273 0.34289 0.34353 0.34425 0.34616 0.34864 0.34894 0.34971 0.35428 0.35628 0.35737 0.35769 0.36000 0.36093 0.36437 0.36520 0.36943 0.37200 0.37260 0.38092 0.41058 0.43211 0.44565 0.48074 0.49265 0.52219 0.67048 -1.18290529e-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 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.62249 2.62529 2.04722 2.65115 2.04665 2.63608 2.99619 2.61816 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2.62249 2.62529 2.04722 2.65115 2.04665 2.63608 2.99619 2.61817 2.80857 2.62152 2.04756 2.04630 2.82820 2.82768 1.93122 2.97182 2.99047 2.05578 2.05722 2.05486 2.05546 2.05575 2.05756 2.92965 2.89314 2.07048 2.07068 2.06998 2.06618 2.06735 2.06645 2.06727 2.93733 2.89475 2.07773 2.06664 2.06575 2.06748 2.06679 2.06519 2.06936 2.09762 2.09104 2.09440 2.12756 2.07459 2.08096 2.01917 2.09538 2.16717 2.15922 2.06398 2.05959 2.07256 2.12014 2.09049 2.08930 2.10467 2.08922 1.97465 1.96220 1.84282 1.95586 1.84662 1.87081 2.11544 2.06172 2.10597 1.89306 1.89351 1.90508 1.93209 1.92259 1.91692 1.89120 1.89532 1.89732 1.92214 1.93006 1.92692 1.80590 2.06943 1.90989 1.91503 1.86597 1.88740 1.93488 1.97291 1.91662 1.89977 1.86883 1.86675 1.92297 1.95264 1.94984 1.87379 1.87484 1.88640 1.75833 2.06075 1.96903 1.92718 1.83438 1.89695 1.93795 1.91107 1.96266 1.88077 1.89064 1.87801 1.92922 1.94615 1.96125 1.87565 1.87414 1.87355 0.03271 -3.12238 -3.12511 0.00298 -0.02535 3.11501 3.13250 -0.01033 -0.00421 3.08174 -3.13226 -0.04631 -0.03271 3.13997 -3.11609 0.05659 1.09178 -2.06080 -2.11042 1.02018 0.04011 -3.10108 -3.13250 0.00950 -2.18252 1.86333 -0.17091 0.98836 -1.24897 2.99997 -0.00965 3.13317 3.13155 -0.00882 0.89633 2.99606 -1.19870 3.13694 -1.04651 1.04192 -1.11302 0.98672 3.07514 -0.94363 1.14411 -3.04204 3.09238 -1.10307 0.99396 1.07379 -3.12166 -1.02462 1.45804 -0.66614 -2.84099 -1.67229 2.48671 0.31187 1.65563 -2.52893 -0.29153 -1.49689 0.60174 2.83914 -1.18158 0.95701 3.04002 1.04311 -3.10149 -1.01848 3.08594 -1.05866 1.02436 3.09379 -1.10636 1.01125 1.02577 3.10880 -1.05677 -1.00359 1.07945 -3.08613 1.13242 -3.07606 -0.98925 -1.05925 1.01546 3.10227 -3.10194 -1.02723 1.05959 -2.99200 -0.90669 1.19780 -0.98334 1.10197 -3.07672 1.02023 3.10555 -1.07315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000116 0.000021 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.785498e-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 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 30 30 30 31 31 31 32 32 32 2 6 7 3 8 4 12 5 11 6 9 10 13 17 41 21 30 14 15 16 18 19 20 22 23 39 24 25 26 27 28 29 31 32 40 33 34 35 36 37 38 1.3878 1.3892 1.0833 1.4029 1.083 1.395 1.5855 1.3855 1.4862 1.3872 1.0835 1.0829 1.4966 1.4963 1.022 1.5726 1.5825 1.0879 1.0886 1.0874 1.0877 1.0879 1.0888 1.5503 1.531 1.0956 1.0958 1.0954 1.0934 1.094 1.0935 1.094 1.5544 1.5318 1.0995 1.0936 1.0931 1.0941 1.0937 1.0929 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 12 12 12 31 31 32 30 30 30 33 33 34 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 41 17 41 41 21 30 30 14 15 16 15 16 16 18 19 20 19 20 20 22 23 39 23 39 39 24 25 26 25 26 26 27 28 29 28 29 29 31 32 40 32 40 40 33 34 35 34 35 35 36 37 38 37 38 38 120.1851 119.8079 120.0005 121.9001 118.8654 119.2301 115.6901 120.0566 124.1696 123.714 118.2574 118.0057 118.7488 121.475 119.7763 119.7079 120.5888 119.7032 113.1394 112.426 105.5859 112.0625 105.8036 107.1895 121.2058 118.1277 120.6634 108.4644 108.4902 109.1529 110.7007 110.1566 109.8312 108.3577 108.5938 108.7082 110.1307 110.5846 110.4041 103.4711 118.569 109.4289 109.7229 106.9122 108.1404 110.8607 113.0397 109.8139 108.8488 107.0763 106.9572 110.1781 111.8777 111.717 107.3605 107.421 108.0824 100.7446 118.0724 112.817 110.4194 105.1019 108.687 111.0363 109.4964 112.4521 107.7602 108.3257 107.6023 110.5363 111.5061 112.3711 107.4666 107.3802 107.3465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 41 41 41 4 4 4 13 13 13 41 41 41 3 3 3 30 30 30 3 3 3 21 21 21 12 12 12 23 23 23 39 39 39 12 12 12 22 22 22 39 39 39 12 12 12 32 32 32 40 40 40 12 12 12 31 31 31 40 40 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 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 30 30 30 30 30 30 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 30 21 30 6 9 6 9 13 17 41 13 17 41 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 22 23 39 22 23 39 31 32 40 31 32 40 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 1.8743 -178.8995 -179.0555 0.1708 -1.4525 178.4767 179.4791 -0.5918 -0.241 176.571 -179.4645 -2.6525 -1.8742 179.9069 -178.5391 3.242 62.5545 -118.0746 -120.918 58.4529 2.2982 -177.6789 -179.4787 0.5441 -125.0492 106.7613 -9.7923 56.6288 -71.5607 171.8857 -0.5528 179.5174 179.4248 -0.505 51.3557 171.6615 -68.6805 179.7336 -59.9606 59.6974 -63.7711 56.5347 176.1927 -54.0657 65.5527 -174.2961 177.1806 -63.201 56.9502 61.524 -178.8576 -58.7065 83.5397 -38.1667 -162.7763 -95.8153 142.4783 17.8687 94.8591 -144.8981 -16.7044 -85.7665 34.4764 162.6701 -67.7016 54.8306 174.1785 59.763 -177.7049 -58.3569 176.809 -60.6589 58.689 177.2585 -63.3923 57.9372 58.7693 178.1185 -60.552 -57.5042 61.845 -176.8255 64.8825 -176.2454 -56.6798 -60.6907 58.1814 177.747 -177.7281 -58.856 60.7096 -171.4293 -51.9498 68.6286 -56.3417 63.1378 -176.2837 58.4546 177.934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 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 1 No pseudopotential on this center. 25 1 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 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 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. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 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1.10449 0.88461 0.23088 0.20028 0.19612 0.75260 0.51908 0.47635 0.48867 0.42892 0.15766 0.11079 0.38683 -0.57718 0.07146 -0.12555 -0.03905 0.00662 0.01270 0.00992 0.02479 0.03242 1.10436 0.88464 0.23432 0.23513 0.17453 0.75260 0.52301 0.52622 0.44358 0.44519 0.14111 0.26062 0.36425 0.21680 -0.03711 0.13232 0.03179 0.00400 0.01080 0.00561 0.02023 0.01603 1.10443 0.88466 0.23595 0.23562 0.16605 0.75801 0.53067 0.52988 0.42745 0.45894 0.27204 0.15688 0.33834 0.22655 0.14941 -0.08871 -0.00127 0.00438 0.00466 0.01039 0.02210 0.01719 0.27102 0.48802 0.00387 -0.05414 0.00742 0.01162 0.00541 0.27277 0.48134 0.01805 -0.04046 0.00622 0.01271 0.00595 0.27106 0.48567 0.02295 -0.04169 0.00673 0.01262 0.00620 0.27097 0.48673 -0.00039 -0.05522 0.01504 0.00417 0.00542 1.09543 0.89597 0.26824 0.25928 0.25541 0.86078 0.61550 0.60875 0.60324 0.67500 0.42345 0.39136 0.38740 -0.32754 0.10602 -0.04987 -0.01934 0.00954 0.00461 0.00957 0.00760 0.00691 1.13288 0.85345 0.20312 0.05976 0.19137 0.66075 0.42455 0.14492 0.39479 0.44276 0.03591 0.06621 0.06480 0.37622 0.29123 0.04130 0.32360 0.02940 0.03457 0.01878 0.01869 0.01493 1.10439 0.88478 0.23360 0.22187 0.18073 0.74153 0.54885 0.52770 0.45079 0.53846 0.34655 0.30213 0.16808 0.13597 -0.00863 0.01675 -0.04789 0.01530 0.00474 0.01695 0.00641 0.01142 0.26953 0.46776 -0.01107 0.00873 0.00479 0.00825 0.00891 0.26992 0.46866 -0.00315 -0.00098 0.00847 0.00982 0.00352 0.27064 0.46517 0.00512 0.00793 0.01282 0.00609 0.00327 1.10440 0.88475 0.23545 0.20681 0.19353 0.74352 0.55262 0.49914 0.47443 0.52647 0.34833 0.25114 0.21474 0.08131 0.00873 -0.02481 -0.03355 0.01261 0.00425 0.01884 0.00795 0.01137 0.26975 0.46833 0.00404 0.02155 0.00532 0.00589 0.01123 0.27037 0.46472 -0.00281 -0.00189 0.01296 0.00526 0.00369 0.26995 0.46980 -0.00553 -0.00207 0.00821 0.01012 0.00354 1.10431 0.88498 0.21872 0.19835 0.21890 0.72394 0.51817 0.49476 0.52540 0.48684 0.36646 0.24053 0.30918 -0.24815 0.07072 -0.11343 -0.03326 0.01044 0.00924 0.01306 0.01473 0.00999 1.10432 0.88493 0.21793 0.21001 0.21203 0.73122 0.51311 0.50339 0.50594 0.52555 0.35366 0.28567 0.34905 0.16744 0.01417 0.00873 -0.01818 0.00748 0.01062 0.01045 0.00848 0.00918 1.10428 0.88498 0.21732 0.21257 0.21348 0.73021 0.51385 0.50572 0.50750 0.50785 0.33058 0.28122 0.33370 0.32726 -0.00576 -0.00820 0.01781 0.00725 0.01031 0.01114 0.01202 0.00552 0.27188 0.48035 0.05156 -0.04148 0.01122 0.00532 0.00555 0.27166 0.48076 0.04918 -0.00687 0.00672 0.00911 0.00673 0.26971 0.47142 0.02991 -0.01799 0.00722 0.00472 0.01038 0.27128 0.47969 0.05265 0.01062 0.00703 0.00487 0.01033 0.27187 0.48540 0.04427 0.00733 0.00504 0.01073 0.00658 0.27192 0.47878 0.04828 -0.00911 0.01177 0.00511 0.00540 1.10433 0.88503 0.21173 0.19897 0.22291 0.72224 0.50750 0.48995 0.52895 0.50787 0.30245 0.33415 0.33652 -0.24108 -0.08223 -0.07552 0.10201 0.00806 0.01313 0.01115 0.01230 0.01302 1.10431 0.88496 0.21924 0.20534 0.21566 0.73111 0.51744 0.49751 0.51153 0.52845 0.36194 0.25497 0.34935 0.14633 0.01215 -0.04293 0.02132 0.00867 0.00869 0.00964 0.00727 0.01116 1.10428 0.88496 0.20804 0.21499 0.22025 0.73107 0.50169 0.50748 0.51744 0.48861 0.25297 0.31114 0.36085 0.10564 -0.01621 -0.01976 0.02215 0.00659 0.01362 0.00703 0.01074 0.00784 0.27103 0.47425 0.03055 -0.00375 0.00727 0.00756 0.00733 0.26987 0.47455 0.03542 -0.00491 0.00675 0.00454 0.01113 0.27082 0.47901 0.04032 -0.01614 0.01100 0.00637 0.00518 0.27107 0.47779 0.04664 -0.01031 0.00660 0.00479 0.01080 0.27115 0.47894 0.03614 -0.01013 0.00737 0.00701 0.00823 0.27219 0.49073 0.06021 -0.00393 0.00470 0.01153 0.00630 0.27338 0.47246 0.05325 -0.04942 0.01221 0.00488 0.00569 0.27459 0.48363 0.07707 -0.07943 0.00675 0.00641 0.00944 0.26595 0.38510 -0.07538 -0.08366 0.02269 0.00963 0.00740 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C C H H H H N B C H H H C H H H C C C H H H H H H C C C H H H H H H H H H -0.493724 -0.533926 0.759276 0.646576 -0.490026 -0.443617 0.266782 0.243422 0.236473 0.273274 -0.087288 -0.823999 -0.400480 0.243097 0.243747 0.228951 -0.322017 0.213892 0.247700 0.245985 -0.023855 -0.615149 -0.720600 0.215613 0.182713 0.224627 0.163522 0.168789 0.187855 -0.113452 -0.564105 -0.441439 0.205751 0.202646 0.203434 0.192628 0.201309 0.158258 0.227540 0.221544 0.468276 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 56 57 58 59 60 61 62 63 64 65 O O O O O V V V V V -0.462079 -0.428272 -0.423458 -0.405233 -0.394128 -0.043016 -0.020200 -0.007241 0.002868 0.008961 1.206779 1.318559 1.280346 1.189088 1.212945 1.156405 1.278039 0.272300 0.737168 0.220841 6.248979716388D+02 7.4972 19.3604 1.8019 20.8393 -68.5377 1.5550 -91.7240 28.6318 2.0822 10.1575 -15.6355 54.4572 -38.8217 28.6318 2.0822 10.1575 -524.4497 -244.3420 12.3292 -63.2160 -174.6870 7.3727 -175.6257 -227.2073 52.5185 10.5584 -4494.9490 -2791.4029 -1071.7659 -1269.7846 57.4564 -728.2102 121.5733 53.8395 -96.7988 -1414.4922 -908.9233 -975.5198 -16.1922 71.5278 -414.9297 0 -627.9428045 1.403E-9 1.017E-5 -11.6245951,40.487608,-28.8630129,21.2870706,1.5480597,7.5518475 C01 [X(C14H25B1N1)] -0.9025056 2.5376408 0.7118445 0.000001661 -0.000003489 -0.000024426 0.000002685 -0.000001410 -0.000016053 0.000002009 -0.000001130 -0.000007561 -0.000001678 -0.000001939 -0.000006846 -0.000003343 -0.000003394 -0.000014342 -0.000001419 -0.000004327 -0.000023440 0.000003537 -0.000003154 -0.000031342 0.000005403 0.000000144 -0.000017732 -0.000005050 -0.000005067 -0.000013760 -0.000001431 -0.000005620 -0.000029512 -0.000004920 -0.000002615 0.000002508 0.000000759 0.000001013 0.000001410 -0.000012816 -0.000007926 0.000003483 -0.000016936 -0.000010908 0.000001458 -0.000014507 -0.000007415 0.000010856 -0.000013629 -0.000008646 -0.000000834 0.000001139 0.000001801 0.000005698 0.000007239 0.000005000 0.000004347 0.000000870 0.000000999 0.000000771 -0.000000444 0.000001964 0.000012669 0.000009120 0.000006538 0.000003545 0.000013228 0.000009516 0.000009975 0.000015081 0.000009479 -0.000003715 0.000013598 0.000010572 0.000005253 0.000009434 0.000008228 0.000015422 0.000018482 0.000014049 0.000011945 0.000020816 0.000013154 -0.000001642 0.000013014 0.000006775 -0.000008137 0.000017611 0.000009257 -0.000010267 -0.000006723 -0.000003233 0.000007620 -0.000009429 -0.000005270 0.000002958 -0.000006503 -0.000001090 0.000018459 -0.000004853 -0.000002695 0.000004067 -0.000014957 -0.000008733 0.000006766 -0.000010190 -0.000007273 -0.000004245 -0.000012013 -0.000004214 0.000021666 -0.000001759 0.000002001 0.000019369 -0.000005117 0.000000728 0.000021452 0.000008325 0.000006475 0.000008618 -0.000011848 -0.000006372 0.000006632 -0.000004448 -0.000001770 0.000006904 192.96749999999992 AuxInfo=1/0/N:22,23,31,32,13,17,1,6,2,5,21,30,3,4,12,11/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,16.4/rA:41nC3C3C3C3C3C3HHHHN4BCHHHCHHHCCCHHHHHHCCCHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s22;s22;s22;s23;s23;s23;s12;s30;s30;s31;s31;s31;s32;s32;s32;s21;s30;s11;/rC:-.7821,1.0931,-.1002;.5997,1.0287,-.2113;1.4113,2.1591,-.0334;.7391,3.3467,.256;-.6404,3.4507,.3314;-1.4064,2.3074,.1565;-1.3752,.1958,-.2292;1.0627,.0742,-.4296;-1.1266,4.4001,.5224;-2.4856,2.3696,.2202;1.544,4.5797,.4576;2.9897,2.0203,-.0898;1.2724,5.2517,1.767;1.3632,4.5119,2.5593;1.9989,6.0512,1.9019;.2669,5.6654,1.7539;1.4338,5.5281,-.6945;1.6905,4.9919,-1.6054;.4093,5.8899,-.7492;2.1209,6.3569,-.5315;3.7193,1.5429,-1.3986;3.8458,2.8417,-2.2357;3.0655,.4458,-2.2427;2.8611,3.1898,-2.567;4.3447,3.6533,-1.6951;4.4367,2.647,-3.1348;3.6607,.2553,-3.1406;2.9889,-.498,-1.6957;2.0613,.7311,-2.5699;3.818,2.3907,1.2067;3.9702,.9902,1.8634;5.1901,3.0466,1.0225;4.5733,.3265,1.2374;4.4771,1.0919,2.8265;3.0055,.5076,2.0466;5.7163,3.1105,1.9792;5.8203,2.4719,.3392;5.1158,4.0629,.6215;4.7376,1.2223,-1.1519;3.238,2.984,1.9282;2.5165,4.2687,.5008; Gaussian 16 GINC-IRENE3550 ZOUBRITL Me_iPr-H+ restart2 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.96749999999992 AuxInfo=1/0/N:22,23,31,32,13,17,1,6,2,5,21,30,3,4,12,11/E:(1,2,3,4)(5,6)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,16.4/rA:41nC3C3C3C3C3C3HHHHN4BCHHHCHHHCCCHHHHHHCCCHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s21;s21;s22;s22;s22;s23;s23;s23;s12;s30;s30;s31;s31;s31;s32;s32;s32;s21;s30;s11;/rC:-.7821,1.0931,-.1002;.5997,1.0287,-.2113;1.4113,2.1591,-.0334;.7391,3.3467,.256;-.6404,3.4507,.3314;-1.4064,2.3074,.1565;-1.3752,.1958,-.2292;1.0627,.0742,-.4296;-1.1266,4.4001,.5224;-2.4856,2.3696,.2202;1.544,4.5797,.4576;2.9897,2.0203,-.0898;1.2724,5.2517,1.767;1.3632,4.5119,2.5593;1.9989,6.0512,1.9019;.2669,5.6654,1.7539;1.4338,5.5281,-.6945;1.6905,4.9919,-1.6054;.4093,5.8899,-.7492;2.1209,6.3569,-.5315;3.7193,1.5429,-1.3986;3.8458,2.8417,-2.2357;3.0655,.4458,-2.2427;2.8611,3.1898,-2.567;4.3447,3.6533,-1.6951;4.4367,2.647,-3.1348;3.6607,.2553,-3.1406;2.9889,-.498,-1.6957;2.0613,.7311,-2.5699;3.818,2.3907,1.2067;3.9702,.9902,1.8634;5.1901,3.0466,1.0225;4.5733,.3265,1.2374;4.4771,1.0919,2.8265;3.0055,.5076,2.0466;5.7163,3.1105,1.9792;5.8203,2.4719,.3392;5.1158,4.0629,.6215;4.7376,1.2223,-1.1519;3.238,2.984,1.9282;2.5165,4.2687,.5008; Me_iPr-H+ restart2 Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 30 30 30 31 31 31 32 32 32 2 6 7 3 8 4 12 5 11 6 9 10 13 17 41 21 30 14 15 16 18 19 20 22 23 39 24 25 26 27 28 29 31 32 40 33 34 35 36 37 38 1.3878 1.3892 1.0833 1.4029 1.083 1.395 1.5855 1.3855 1.4862 1.3872 1.0835 1.0829 1.4966 1.4963 1.022 1.5726 1.5825 1.0879 1.0886 1.0874 1.0877 1.0879 1.0888 1.5503 1.531 1.0956 1.0958 1.0954 1.0934 1.094 1.0935 1.094 1.5544 1.5318 1.0995 1.0936 1.0931 1.0941 1.0937 1.0929 1.0951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 12 12 12 31 31 32 30 30 30 33 33 34 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 41 17 41 41 21 30 30 14 15 16 15 16 16 18 19 20 19 20 20 22 23 39 23 39 39 24 25 26 25 26 26 27 28 29 28 29 29 31 32 40 32 40 40 33 34 35 34 35 35 36 37 38 37 38 38 120.1851 119.8079 120.0005 121.9001 118.8654 119.2301 115.6901 120.0566 124.1696 123.714 118.2574 118.0057 118.7488 121.475 119.7763 119.7079 120.5888 119.7032 113.1394 112.426 105.5859 112.0625 105.8036 107.1895 121.2058 118.1277 120.6634 108.4644 108.4902 109.1529 110.7007 110.1566 109.8312 108.3577 108.5938 108.7082 110.1307 110.5846 110.4041 103.4711 118.569 109.4289 109.7229 106.9122 108.1404 110.8607 113.0397 109.8139 108.8488 107.0763 106.9572 110.1781 111.8777 111.717 107.3605 107.421 108.0824 100.7446 118.0724 112.817 110.4194 105.1019 108.687 111.0363 109.4964 112.4521 107.7602 108.3257 107.6023 110.5363 111.5061 112.3711 107.4666 107.3802 107.3465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 41 41 41 4 4 4 13 13 13 41 41 41 3 3 3 30 30 30 3 3 3 21 21 21 12 12 12 23 23 23 39 39 39 12 12 12 22 22 22 39 39 39 12 12 12 32 32 32 40 40 40 12 12 12 31 31 31 40 40 40 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 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 30 30 30 30 30 30 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 30 21 30 6 9 6 9 13 17 41 13 17 41 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 22 23 39 22 23 39 31 32 40 31 32 40 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1.8743 -178.8995 -179.0555 0.1708 -1.4525 178.4767 179.4791 -0.5918 -0.241 176.571 -179.4645 -2.6525 -1.8742 179.9069 -178.5391 3.242 62.5545 -118.0746 -120.918 58.4529 2.2982 -177.6789 -179.4787 0.5441 -125.0492 106.7613 -9.7923 56.6288 -71.5607 171.8857 -0.5528 179.5174 179.4248 -0.505 51.3557 171.6615 -68.6805 179.7336 -59.9606 59.6974 -63.7711 56.5347 176.1927 -54.0657 65.5527 -174.2961 177.1806 -63.201 56.9502 61.524 -178.8576 -58.7065 83.5397 -38.1667 -162.7763 -95.8153 142.4783 17.8687 94.8591 -144.8981 -16.7044 -85.7665 34.4764 162.6701 -67.7016 54.8306 174.1785 59.763 -177.7049 -58.3569 176.809 -60.6589 58.689 177.2585 -63.3923 57.9372 58.7693 178.1185 -60.552 -57.5042 61.845 -176.8255 64.8825 -176.2454 -56.6798 -60.6907 58.1814 177.747 -177.7281 -58.856 60.7096 -171.4293 -51.9498 68.6286 -56.3417 63.1378 -176.2837 58.4546 177.934 -61.4875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00131 0.00181 0.00264 0.00322 0.00358 0.00514 0.00592 0.00762 0.01361 0.01510 0.01682 0.01828 0.02109 0.02322 0.02365 0.02395 0.02655 0.02687 0.02825 0.02892 0.03003 0.03938 0.04222 0.04370 0.04447 0.04508 0.04537 0.04543 0.04598 0.04644 0.04668 0.04679 0.04755 0.04767 0.04873 0.04955 0.04990 0.05067 0.05274 0.05486 0.07113 0.10259 0.11300 0.11573 0.11678 0.11922 0.12132 0.12213 0.12413 0.12540 0.12744 0.12886 0.12973 0.13537 0.13765 0.14305 0.14502 0.14749 0.15203 0.15306 0.15413 0.16454 0.16585 0.16754 0.17447 0.17748 0.18325 0.18448 0.19109 0.19265 0.19453 0.19687 0.20143 0.21078 0.23128 0.25115 0.26881 0.27177 0.27530 0.29626 0.30010 0.30517 0.31471 0.31916 0.32722 0.32894 0.33416 0.33484 0.33574 0.33628 0.33724 0.33786 0.33835 0.33978 0.34152 0.34438 0.34505 0.34560 0.34982 0.35147 0.35208 0.35254 0.35496 0.35549 0.35955 0.36185 0.36408 0.36621 0.36700 0.37762 0.40656 0.42933 0.44149 0.47347 0.48583 0.52164 0.66713 Angle between quadratic step and forces= 73.85 degrees. 1 2 0.00002347 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 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.62249 2.62529 2.04722 2.65115 2.04665 2.63608 2.99619 2.61816 2.80857 2.62151 2.04756 2.04630 2.82820 2.82768 1.93122 2.97182 2.99047 2.05578 2.05722 2.05486 2.05546 2.05575 2.05756 2.92965 2.89314 2.07048 2.07068 2.06998 2.06618 2.06735 2.06645 2.06727 2.93733 2.89475 2.07773 2.06664 2.06575 2.06748 2.06679 2.06519 2.06936 2.09763 2.09104 2.09440 2.12756 2.07459 2.08096 2.01917 2.09538 2.16717 2.15922 2.06398 2.05959 2.07256 2.12014 2.09049 2.08930 2.10467 2.08922 1.97465 1.96220 1.84282 1.95586 1.84662 1.87081 2.11544 2.06172 2.10597 1.89306 1.89351 1.90508 1.93209 1.92259 1.91692 1.89120 1.89532 1.89732 1.92214 1.93006 1.92692 1.80591 2.06942 1.90990 1.91503 1.86597 1.88741 1.93488 1.97291 1.91661 1.89977 1.86883 1.86675 1.92297 1.95263 1.94983 1.87379 1.87485 1.88639 1.75832 2.06075 1.96903 1.92718 1.83437 1.89695 1.93795 1.91107 1.96266 1.88077 1.89064 1.87802 1.92922 1.94615 1.96125 1.87565 1.87414 1.87355 0.03271 -3.12238 -3.12511 0.00298 -0.02535 3.11501 3.13250 -0.01033 -0.00421 3.08175 -3.13225 -0.04629 -0.03271 3.13997 -3.11610 0.05658 1.09178 -2.06079 -2.11042 1.02019 0.04011 -3.10108 -3.13249 0.00950 -2.18252 1.86334 -0.17091 0.98836 -1.24897 2.99997 -0.00965 3.13317 3.13155 -0.00881 0.89633 2.99606 -1.19870 3.13694 -1.04651 1.04192 -1.11302 0.98672 3.07514 -0.94362 1.14411 -3.04204 3.09239 -1.10307 0.99397 1.07380 -3.12165 -1.02462 1.45804 -0.66613 -2.84098 -1.67229 2.48672 0.31187 1.65560 -2.52895 -0.29155 -1.49691 0.60173 2.83913 -1.18162 0.95697 3.03999 1.04306 -3.10154 -1.01852 3.08590 -1.05870 1.02432 3.09375 -1.10640 1.01120 1.02572 3.10875 -1.05683 -1.00364 1.07940 -3.08619 1.13241 -3.07606 -0.98925 -1.05925 1.01546 3.10227 -3.10194 -1.02723 1.05958 -2.99201 -0.90670 1.19780 -0.98335 1.10196 -3.07673 1.02022 3.10554 -1.07316 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00005 0.00004 0.00004 0.00005 0.00004 0.00005 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00005 0.00004 0.00004 0.00005 0.00004 0.00005 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 2.62249 2.62529 2.04722 2.65115 2.04665 2.63608 2.99619 2.61817 2.80857 2.62152 2.04756 2.04630 2.82820 2.82768 1.93122 2.97182 2.99047 2.05578 2.05722 2.05486 2.05546 2.05575 2.05756 2.92965 2.89314 2.07048 2.07068 2.06998 2.06618 2.06735 2.06645 2.06727 2.93733 2.89475 2.07773 2.06664 2.06575 2.06748 2.06679 2.06519 2.06936 2.09762 2.09104 2.09440 2.12756 2.07459 2.08095 2.01917 2.09538 2.16717 2.15922 2.06398 2.05959 2.07256 2.12014 2.09049 2.08930 2.10467 2.08922 1.97465 1.96220 1.84282 1.95586 1.84662 1.87081 2.11544 2.06172 2.10597 1.89306 1.89351 1.90508 1.93209 1.92259 1.91692 1.89120 1.89532 1.89732 1.92214 1.93006 1.92692 1.80590 2.06943 1.90989 1.91503 1.86597 1.88740 1.93488 1.97291 1.91662 1.89977 1.86883 1.86675 1.92297 1.95264 1.94984 1.87379 1.87484 1.88640 1.75833 2.06075 1.96903 1.92718 1.83438 1.89695 1.93795 1.91107 1.96266 1.88077 1.89064 1.87801 1.92922 1.94615 1.96125 1.87565 1.87414 1.87355 0.03271 -3.12238 -3.12511 0.00299 -0.02535 3.11501 3.13250 -0.01033 -0.00421 3.08174 -3.13226 -0.04631 -0.03271 3.13998 -3.11609 0.05660 1.09178 -2.06080 -2.11043 1.02018 0.04011 -3.10108 -3.13250 0.00949 -2.18252 1.86333 -0.17091 0.98836 -1.24897 2.99998 -0.00965 3.13317 3.13155 -0.00882 0.89633 2.99606 -1.19870 3.13695 -1.04651 1.04192 -1.11302 0.98672 3.07514 -0.94363 1.14411 -3.04204 3.09238 -1.10307 0.99397 1.07379 -3.12166 -1.02462 1.45804 -0.66614 -2.84099 -1.67229 2.48672 0.31187 1.65563 -2.52892 -0.29152 -1.49689 0.60175 2.83915 -1.18157 0.95701 3.04003 1.04311 -3.10149 -1.01847 3.08594 -1.05865 1.02436 3.09379 -1.10636 1.01125 1.02577 3.10880 -1.05677 -1.00359 1.07945 -3.08613 1.13242 -3.07605 -0.98924 -1.05925 1.01546 3.10228 -3.10193 -1.02722 1.05959 -2.99200 -0.90668 1.19781 -0.98333 1.10198 -3.07672 1.02024 3.10555 -1.07315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000122 0.000023 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.649313e-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 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 21 21 21 22 22 22 23 23 23 30 30 30 31 31 31 32 32 32 2 6 7 3 8 4 12 5 11 6 9 10 13 17 41 21 30 14 15 16 18 19 20 22 23 39 24 25 26 27 28 29 31 32 40 33 34 35 36 37 38 1.3878 1.3892 1.0833 1.4029 1.083 1.395 1.5855 1.3855 1.4862 1.3872 1.0835 1.0829 1.4966 1.4963 1.022 1.5726 1.5825 1.0879 1.0886 1.0874 1.0877 1.0879 1.0888 1.5503 1.531 1.0956 1.0958 1.0954 1.0934 1.094 1.0935 1.094 1.5544 1.5318 1.0995 1.0936 1.0931 1.0941 1.0937 1.0929 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 12 12 12 22 22 23 21 21 21 24 24 25 21 21 21 27 27 28 12 12 12 31 31 32 30 30 30 33 33 34 30 30 30 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 41 17 41 41 21 30 30 14 15 16 15 16 16 18 19 20 19 20 20 22 23 39 23 39 39 24 25 26 25 26 26 27 28 29 28 29 29 31 32 40 32 40 40 33 34 35 34 35 35 36 37 38 37 38 38 120.1851 119.8079 120.0005 121.9001 118.8654 119.2301 115.6901 120.0566 124.1696 123.714 118.2574 118.0057 118.7488 121.475 119.7763 119.7079 120.5888 119.7032 113.1394 112.426 105.5859 112.0625 105.8036 107.1895 121.2058 118.1277 120.6634 108.4644 108.4902 109.1529 110.7007 110.1566 109.8312 108.3577 108.5938 108.7082 110.1307 110.5846 110.4041 103.4711 118.569 109.4289 109.7229 106.9122 108.1404 110.8607 113.0397 109.8139 108.8488 107.0763 106.9572 110.1781 111.8777 111.717 107.3605 107.421 108.0824 100.7446 118.0724 112.817 110.4194 105.1019 108.687 111.0363 109.4964 112.4521 107.7602 108.3257 107.6023 110.5363 111.5061 112.3711 107.4666 107.3802 107.3465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 41 41 41 4 4 4 13 13 13 41 41 41 3 3 3 30 30 30 3 3 3 21 21 21 12 12 12 23 23 23 39 39 39 12 12 12 22 22 22 39 39 39 12 12 12 32 32 32 40 40 40 12 12 12 31 31 31 40 40 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 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 30 30 30 30 30 30 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 30 21 30 6 9 6 9 13 17 41 13 17 41 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 22 23 39 22 23 39 31 32 40 31 32 40 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 1.8743 -178.8995 -179.0555 0.1708 -1.4525 178.4767 179.4791 -0.5918 -0.241 176.571 -179.4645 -2.6525 -1.8742 179.9069 -178.5391 3.242 62.5545 -118.0746 -120.918 58.4529 2.2982 -177.6789 -179.4787 0.5441 -125.0492 106.7613 -9.7923 56.6288 -71.5607 171.8857 -0.5528 179.5174 179.4248 -0.505 51.3557 171.6615 -68.6805 179.7336 -59.9606 59.6974 -63.7711 56.5347 176.1927 -54.0657 65.5527 -174.2961 177.1806 -63.201 56.9502 61.524 -178.8576 -58.7065 83.5397 -38.1667 -162.7763 -95.8153 142.4783 17.8687 94.8591 -144.8981 -16.7044 -85.7665 34.4764 162.6701 -67.7016 54.8306 174.1785 59.763 -177.7049 -58.3569 176.809 -60.6589 58.689 177.2585 -63.3923 57.9372 58.7693 178.1185 -60.552 -57.5042 61.845 -176.8255 64.8825 -176.2454 -56.6798 -60.6907 58.1814 177.747 -177.7281 -58.856 60.7096 -171.4293 -51.9498 68.6286 -56.3417 63.1378 -176.2837 58.4546 177.934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.387760 0.000000 2.439622 1.402929 0.000000 2.742132 2.368724 1.394953 0.000000 2.400964 2.774663 2.451708 1.385473 0.000000 1.389243 2.407194 2.827914 2.385964 1.387246 0.000000 1.083342 2.143406 3.414299 3.825392 3.383621 2.146782 0.000000 2.133074 1.083039 2.150608 3.359086 3.857515 3.380341 2.449140 0.000000 3.382605 3.858034 3.430942 2.158975 1.083522 2.142756 4.278166 4.940828 0.000000 2.152584 3.391582 3.910733 3.369589 2.141429 1.082856 2.481984 4.275609 2.461916 0.000000 4.228237 3.734807 2.473429 1.486233 2.462152 3.736114 5.311498 4.617104 2.677379 4.601976 0.000000 3.884117 2.590415 1.585517 2.635178 3.924462 4.412300 4.732929 2.759686 4.793916 5.495126 2.990004 0.000000 5.000148 4.711731 3.581187 2.489364 2.993906 4.294027 6.046268 5.628082 2.833633 4.982161 1.496618 4.103522 0.000000 4.833554 4.515770 3.501445 2.655720 3.178687 4.278276 5.822658 5.358802 3.218747 4.987374 2.110601 3.983942 1.087871 0.000000 6.027028 5.625775 4.386243 3.407482 4.024310 5.353358 7.086063 6.483553 3.794463 6.040953 2.111495 4.604010 1.088635 1.790490 0.000000 5.044146 5.046949 4.098521 2.800562 2.784110 4.077669 6.045290 6.054885 2.249279 4.559658 2.118994 4.909132 1.087383 1.783568 1.780650 0.000000 4.993255 4.601547 3.433353 2.478857 3.109733 4.377633 6.044901 5.472898 3.051016 5.116057 1.496343 3.884760 2.482189 3.409581 2.708218 2.715708 0.000000 4.855980 4.340629 3.251814 2.660234 3.400003 4.461152 5.856284 5.095147 3.579639 5.258236 2.108872 3.579875 3.408084 4.205068 3.676725 3.710112 1.087702 0.000000 4.984959 4.894609 3.928777 2.754469 2.866922 4.117196 5.989832 5.860975 2.489058 4.659658 2.112001 4.697564 2.735540 3.708774 3.095345 2.517127 1.087856 1.783535 0.000000 6.026667 5.550369 4.286404 3.404559 4.100646 5.414166 7.090374 6.371961 3.935194 6.138625 2.114169 4.444793 2.687818 3.678556 2.455627 3.023010 1.088815 1.789243 1.787416 0.000000 4.706550 3.377365 2.751499 3.856564 5.063633 5.410706 5.397872 3.186522 5.944427 6.465648 4.171248 1.572620 5.455575 5.480106 5.846164 6.233144 4.647711 4.006813 5.502213 5.145983 0.000000 5.388508 4.233536 3.353112 4.014414 5.204598 5.796019 6.187593 4.320486 5.895810 6.807400 3.946273 2.452036 5.334072 5.652077 5.552682 6.057983 3.925612 3.109088 4.828195 4.270441 1.550303 0.000000 4.451256 3.247565 3.248559 4.480044 5.421237 5.405492 4.882273 2.727016 6.391830 6.370306 5.166794 2.668296 6.510753 6.518517 7.052406 7.144876 5.557850 4.792126 6.238965 6.225907 1.530982 2.519785 0.000000 4.873837 3.915842 3.095722 3.535031 4.552955 5.138792 5.689985 4.184435 5.187499 6.085016 3.579707 2.742363 5.055507 5.501873 5.376022 5.614967 3.318261 2.354242 4.075053 3.836813 2.194073 1.095754 2.770708 0.000000 5.948361 4.807892 3.687714 4.111155 5.385152 6.189920 6.842598 5.018254 5.950646 7.208955 3.651919 2.660782 4.896952 5.265689 4.918494 5.707278 3.604159 2.974043 4.624397 3.689057 2.220930 1.095384 3.496353 1.782159 0.000000 6.233770 5.088110 4.360097 5.065538 6.199873 6.714893 6.944756 5.032024 6.884672 7.697442 5.000873 3.429100 6.389460 6.734126 6.549858 7.099144 4.824300 3.921694 5.694573 5.089592 2.178999 1.093374 2.742521 1.760613 1.758962 0.000000 5.448415 4.306867 4.282472 5.443298 6.384822 6.384168 5.817272 3.759278 7.315395 7.317226 6.010662 3.587879 7.399521 7.475770 7.860122 8.046331 6.224598 5.354877 6.931084 6.812363 2.167069 2.746365 1.093993 3.095183 3.755500 2.514434 0.000000 4.392952 3.200407 3.508914 4.863356 5.733565 5.533465 4.655900 2.375030 6.771113 6.470174 5.701514 2.986755 6.927909 6.771089 7.537581 7.569432 6.303566 5.642119 6.953826 7.007033 2.188003 3.489891 1.093517 3.791512 4.367091 3.749414 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4.706482 2.391393 3.836447 2.985569 4.507055 4.398239 4.095665 3.710191 3.764247 2.610216 4.116405 2.051438 0.000000 0.6002021 0.4423075 0.3616355 1 -627.942804478 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.79D-14 1.00D-09 XBig12= 8.84D+01 3.70D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.79D-14 1.00D-09 XBig12= 6.68D+00 3.83D-01. 123 vectors produced by pass 2 Test12= 2.79D-14 1.00D-09 XBig12= 1.28D-01 7.82D-02. 123 vectors produced by pass 3 Test12= 2.79D-14 1.00D-09 XBig12= 1.27D-03 5.16D-03. 123 vectors produced by pass 4 Test12= 2.79D-14 1.00D-09 XBig12= 8.79D-06 2.49D-04. 123 vectors produced by pass 5 Test12= 2.79D-14 1.00D-09 XBig12= 5.82D-08 1.92D-05. 117 vectors produced by pass 6 Test12= 2.79D-14 1.00D-09 XBig12= 3.45D-10 1.32D-06. 28 vectors produced by pass 7 Test12= 2.79D-14 1.00D-09 XBig12= 1.69D-12 7.48D-08. 3 vectors produced by pass 8 Test12= 2.79D-14 1.00D-09 XBig12= 8.64D-15 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 886 with 126 vectors. Isotropic polarizability for W= 0.000000 200.83 Bohr**3. 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0.28122 0.33370 0.32726 -0.00576 -0.00820 0.01781 0.00725 0.01031 0.01114 0.01202 0.00552 0.27188 0.48035 0.05156 -0.04148 0.01122 0.00532 0.00555 0.27166 0.48076 0.04918 -0.00687 0.00672 0.00911 0.00673 0.26971 0.47142 0.02991 -0.01799 0.00722 0.00472 0.01038 0.27128 0.47969 0.05265 0.01062 0.00703 0.00487 0.01033 0.27187 0.48540 0.04427 0.00733 0.00504 0.01073 0.00658 0.27192 0.47878 0.04828 -0.00911 0.01177 0.00511 0.00540 1.10433 0.88503 0.21173 0.19897 0.22291 0.72224 0.50750 0.48995 0.52895 0.50787 0.30245 0.33415 0.33652 -0.24108 -0.08223 -0.07552 0.10201 0.00806 0.01313 0.01115 0.01230 0.01302 1.10431 0.88496 0.21924 0.20534 0.21566 0.73111 0.51744 0.49751 0.51153 0.52845 0.36194 0.25497 0.34935 0.14633 0.01215 -0.04293 0.02132 0.00867 0.00869 0.00964 0.00727 0.01116 1.10428 0.88496 0.20804 0.21499 0.22025 0.73107 0.50169 0.50748 0.51744 0.48861 0.25297 0.31114 0.36085 0.10564 -0.01621 -0.01976 0.02215 0.00659 0.01362 0.00703 0.01074 0.00784 0.27103 0.47425 0.03055 -0.00375 0.00727 0.00756 0.00733 0.26987 0.47455 0.03542 -0.00491 0.00675 0.00454 0.01113 0.27082 0.47901 0.04032 -0.01614 0.01100 0.00637 0.00518 0.27107 0.47779 0.04664 -0.01031 0.00660 0.00479 0.01080 0.27115 0.47894 0.03614 -0.01013 0.00737 0.00701 0.00823 0.27219 0.49073 0.06021 -0.00393 0.00470 0.01153 0.00630 0.27338 0.47246 0.05325 -0.04942 0.01221 0.00488 0.00569 0.27459 0.48363 0.07707 -0.07943 0.00675 0.00641 0.00944 0.26595 0.38510 -0.07538 -0.08366 0.02269 0.00963 0.00740 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C C H H H H N B C H H H C H H H C C C H H H H H H C C C H H H H H H H H H -0.493724 -0.533926 0.759276 0.646576 -0.490026 -0.443617 0.266782 0.243422 0.236473 0.273274 -0.087288 -0.823999 -0.400480 0.243097 0.243747 0.228951 -0.322017 0.213892 0.247700 0.245985 -0.023855 -0.615149 -0.720600 0.215613 0.182713 0.224627 0.163522 0.168789 0.187855 -0.113452 -0.564105 -0.441439 0.205751 0.202646 0.203434 0.192628 0.201309 0.158258 0.227540 0.221544 0.468276 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 21 22 23 30 31 32 C C C C C C N B C C C C C C C C -0.226942 -0.290504 0.759276 0.646576 -0.253553 -0.170343 0.380988 -0.823999 0.315316 0.385560 0.203685 0.007803 -0.200435 0.108092 0.047725 0.110756 1.00000 225.449 1.338 207.376 -2.051 9.861 169.674 210.074 -0.188 204.005 -2.292 7.146 165.951 -27.4081 -8.8396 -0.0005 -0.0005 -0.0004 16.9126 62.5957 76.6406 85.0664 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.2457 75.9517 82.9797 89.4527 98.0922 120.9666 132.9256 162.9441 169.3859 195.8556 221.6485 229.2125 251.0888 261.1894 271.0532 283.0939 300.8236 317.7103 341.0318 364.8474 375.2080 388.4721 408.7808 437.6112 505.9808 536.6120 550.7180 567.3704 610.7686 673.5773 697.4743 773.1909 777.9103 801.8131 858.6077 870.8952 910.1246 917.4300 934.9268 938.9154 948.4318 962.1660 987.8888 990.2047 1005.7668 1021.8744 1043.2840 1063.8634 1068.0791 1076.6992 1081.1972 1097.4275 1115.9607 1150.9988 1164.6484 1185.1764 1189.0978 1205.5150 1212.6733 1229.2689 1253.7492 1276.8105 1304.0025 1309.7697 1318.6470 1336.9953 1361.7992 1382.1478 1401.4671 1409.4034 1421.7277 1426.8579 1433.2265 1444.3192 1450.9631 1484.2864 1485.5731 1490.9397 1493.3249 1494.6618 1499.5104 1504.2328 1505.4701 1507.7320 1513.4746 1515.6835 1521.2456 1531.2523 1544.0514 1548.2314 1641.0692 1688.3864 3012.8467 3028.2698 3037.5217 3038.2354 3041.3571 3057.2063 3092.0694 3093.1566 3101.9544 3108.2085 3109.3070 3112.7031 3114.7490 3118.2217 3120.7295 3122.9483 3191.4379 3195.0658 3206.8819 3207.9382 3209.0668 3216.1627 3223.5608 3231.6107 3474.2301 3.0513 2.6673 2.7850 3.0481 2.8059 2.5994 3.1856 2.8849 1.5725 2.0554 2.2532 2.0027 1.5829 1.4533 1.1950 1.8870 1.8951 1.1696 3.0983 2.6254 1.3149 2.2924 2.3285 2.7258 3.1170 3.5202 2.8437 3.3061 3.6910 4.4000 5.6641 3.5784 4.0941 1.4021 3.1687 2.6264 2.2880 1.3585 2.6848 1.2356 1.3097 1.5594 1.3477 1.3613 1.3972 2.0335 1.3259 1.4010 1.7987 1.7922 2.6523 2.4268 2.0885 1.8742 1.7169 1.8962 1.8044 1.1670 1.8072 1.5398 2.2670 1.7710 1.7073 1.7521 1.3467 2.3097 1.6427 1.4879 1.2156 1.2830 1.2393 1.2198 1.1988 1.2785 1.1576 1.0589 1.0448 1.5478 1.1108 1.0993 1.1423 1.0593 1.0589 1.0638 1.0444 1.1650 1.0623 1.0928 1.8171 1.0490 5.4355 5.8361 1.0808 1.0363 1.0344 1.0355 1.0366 1.0822 1.0318 1.0325 1.0994 1.1012 1.1021 1.1011 1.1024 1.1019 1.1031 1.1015 1.1086 1.1087 1.0990 1.0966 1.1056 1.0907 1.0942 1.0991 1.0762 0.0061 0.0091 0.0113 0.0144 0.0159 0.0224 0.0332 0.0451 0.0266 0.0465 0.0652 0.0620 0.0588 0.0584 0.0517 0.0891 0.1010 0.0696 0.2123 0.2059 0.1091 0.2038 0.2292 0.3076 0.4702 0.5972 0.5082 0.6270 0.8112 1.1762 1.6234 1.2604 1.4597 0.5311 1.3763 1.1737 1.1166 0.6737 1.3827 0.6418 0.6941 0.8505 0.7749 0.7864 0.8327 1.2511 0.8503 0.9343 1.2090 1.2241 1.8268 1.7220 1.5325 1.4629 1.3721 1.5692 1.5032 0.9992 1.5658 1.3709 2.0995 1.7011 1.7105 1.7709 1.3797 2.4326 1.7949 1.6746 1.4067 1.5015 1.4760 1.4632 1.4508 1.5713 1.4359 1.3745 1.3585 2.0271 1.4595 1.4469 1.5133 1.4122 1.4140 1.4248 1.4096 1.5769 1.4484 1.5097 2.5524 1.4815 8.6247 9.8021 5.7805 5.5991 5.6231 5.6318 5.6494 5.9596 5.8124 5.8202 6.2325 6.2678 6.2776 6.2855 6.3014 6.3128 6.3295 6.3292 6.6527 6.6683 6.6589 6.6490 6.7084 6.6471 6.6992 6.7630 7.6536 0.7305 0.7350 1.8555 1.6406 0.1854 2.5330 4.1808 3.4728 0.3090 0.2614 0.6535 0.3199 0.2470 0.2766 0.6508 0.1230 0.4855 0.0864 1.6173 0.8578 0.0539 2.7464 0.0481 0.0553 2.5636 9.7907 8.7845 12.7787 1.1275 3.0244 34.4017 10.9064 1.4290 50.9664 5.1795 7.5001 47.8948 12.3242 14.0451 18.9728 14.6214 77.0909 0.3100 0.4011 0.8776 22.9312 0.2531 2.8286 1.4773 7.4829 9.2511 0.2859 10.6636 5.8404 17.5622 5.0858 3.5051 1.4583 7.3828 7.5826 84.9960 3.5273 9.0800 10.4016 10.7015 9.2620 26.9985 13.2299 0.9658 17.6619 12.0232 7.7616 5.7147 28.5575 10.4130 2.4184 1.3028 8.7951 13.8345 6.2545 9.1293 2.8508 7.2239 11.9252 13.0424 33.0734 34.7530 26.0176 25.8785 17.1285 3.5452 23.8590 54.9427 29.0836 21.3537 38.3598 26.8048 13.1737 1.5082 4.4688 46.0205 37.3474 35.8311 19.9188 26.0373 34.7061 4.4327 58.7830 0.9051 2.8056 0.0724 0.0875 1.3401 2.3487 6.2207 3.0315 148.3839 -0.04 0.04 -0.09 -0.04 0.00 -0.02 -0.02 -0.02 0.02 -0.00 -0.00 0.00 -0.00 0.03 -0.07 -0.02 0.05 -0.12 -0.06 0.06 -0.13 -0.05 -0.01 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0.00 -0.03 -0.03 -0.04 0.07 0.02 -0.08 -0.06 -0.03 0.00 0.08 -0.05 -0.06 -0.12 0.11 0.03 0.26 0.09 -0.04 -0.05 -0.03 0.00 0.14 -0.22 -0.20 -0.12 0.09 0.03 -0.08 0.21 -0.02 -0.22 0.13 0.10 -0.00 -0.12 0.11 -0.12 -0.12 0.02 0.00 0.03 -0.09 -0.01 -0.02 0.05 -0.01 -0.01 -0.00 -0.02 -0.01 -0.00 -0.01 -0.02 0.05 -0.01 -0.02 0.07 -0.01 -0.03 0.08 -0.01 -0.02 0.05 -0.01 -0.00 -0.04 -0.02 -0.03 0.09 -0.01 -0.03 0.11 0.01 -0.03 0.05 -0.02 0.02 -0.02 -0.12 0.11 -0.05 -0.24 0.18 0.03 -0.10 0.09 -0.05 -0.10 0.15 -0.21 0.24 -0.14 -0.06 0.39 -0.25 0.04 0.27 -0.11 -0.28 0.25 -0.15 -0.02 -0.00 0.05 -0.03 0.05 0.04 -0.03 -0.01 0.06 -0.04 0.06 0.06 -0.06 0.07 0.02 -0.04 0.05 0.01 -0.02 -0.01 0.06 -0.04 -0.02 0.05 -0.05 -0.00 0.07 -0.04 -0.04 -0.00 -0.01 -0.01 -0.02 -0.06 -0.05 0.04 0.03 0.04 0.03 -0.06 -0.06 -0.04 -0.03 -0.00 -0.07 -0.12 -0.06 0.01 0.03 -0.04 0.08 0.01 -0.08 0.05 0.06 -0.01 0.03 -0.01 -0.06 -0.04 0.02 -0.01 -0.09 0.23 0.01 0.00 -0.07 0.00 0.03 -0.11 -0.00 0.03 -0.05 -0.02 -0.00 0.04 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