Gaussian 16 GINC-GALAXY003 SI091KUNI B10I9_para_H2O (1-) Cs ES64L-G16RevC.01 9-Jun-2020 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 22 22 143 143 1425 (5D, 7F) def2QZVPP 60 35 C1[X(B10H2I9O)] CS[SG(B4H2I3O),X(B6I6)] RB3LYP def2QZVPP FOpt # opt=(tight,calcFC) freq=noraman b3lyp pop=npa def2qzvpp empiricaldispersion=gd3bj temperature=0 1266.2496299999998 -1 1 AuxInfo=1/0/N:1,10,2,4,5,3,6,8,7,9,14,11,18,19,17,13,12,16,15;20/E:(3,4,5,6)(7,8,9,10)(12,13,14,15)(16,17,18,19);/CRV:1.4,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6;/rA:22B4B6B6B6B6B6B6B6B6B5IIIIIIIIIOHH/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s2;s8;s6;s10;s9;s7;s3;s4;s5;;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/g16 /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/l1.exe "/scratch_zfsvol/tmp/g16/si091kuni/B10I9_para_H2O_b3lyp_def2qzvpp/Gau-21368.inp" -scrdir="/scratch_zfsvol/tmp/g16/si091kuni/B10I9_para_H2O_b3lyp_def2qzvpp/" NPROC=24 MEM=90GB CHK=/nfs/user/si091kuni/g16/chk/B10I9_para_H2O_b3lyp_def2qzvpp.chk # opt=(tight,calcFC) freq=noraman b3lyp pop=npa def2qzvpp empiricaldis 1/7=10,10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=45,7=202,11=2,25=1,30=1,71=2,74=-5,124=41,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7/10=1,25=1/1,2,3,16 1/7=10,10=4,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=45,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/7=10,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 B10I9_para_H2O (1-) Cs Add virtual bond connecting atoms O20 and B1 Dist= 3.94D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 20 20 2 3 4 5 20 4 5 6 8 11 4 5 7 9 17 6 7 18 8 9 19 7 8 10 13 9 10 16 9 10 12 10 15 14 21 22 1.6747 1.6747 1.6747 1.6747 2.0871 1.8884 1.8508 1.8048 1.8048 2.1662 1.8884 1.8508 1.8048 1.8048 2.1662 1.8184 1.8184 2.1658 1.7911 1.7911 2.1658 1.8898 1.8527 1.6931 2.161 1.8527 1.6931 2.161 1.8153 1.6931 2.161 1.6931 2.161 2.1356 0.9555 0.9559 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 2 2 3 4 4 5 1 1 1 4 4 4 5 5 6 8 1 1 1 4 4 4 5 5 7 9 1 1 1 2 2 2 3 3 6 7 1 1 1 2 2 2 3 3 8 9 2 2 2 4 4 4 7 7 8 10 3 3 3 4 4 4 6 6 9 10 2 2 2 5 5 5 6 6 9 10 3 3 3 5 5 5 7 7 8 10 6 6 7 7 8 9 1 1 21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 20 20 20 3 20 20 5 20 20 6 8 11 5 8 11 6 11 11 11 7 9 17 5 9 17 7 17 17 17 6 7 18 3 7 18 6 18 18 18 8 9 19 3 9 19 8 19 19 19 7 10 13 8 10 13 8 13 13 13 6 10 16 9 10 16 9 16 16 16 9 10 12 6 10 12 9 12 12 12 8 10 15 7 10 15 8 15 15 15 9 14 8 14 14 14 21 22 22 104.2424 127.8736 127.8736 104.2546 127.2707 128.4747 109.6455 109.6457 117.3867 89.9929 101.6868 130.4413 102.2972 129.4756 123.1262 123.1262 109.6455 109.6457 117.3867 89.9929 101.6868 130.4413 102.2972 129.4756 123.1262 123.1262 109.0006 109.0006 117.3821 88.8537 101.5984 130.4306 101.5984 130.4306 123.4822 123.4822 110.3026 110.3026 117.3821 91.1605 102.3936 129.4643 102.3936 129.4643 122.7642 122.7642 102.0564 111.3919 120.1819 102.5584 110.7172 120.5793 88.8469 131.9922 130.9884 118.7645 102.0564 111.3919 120.1819 102.5584 110.7172 120.5793 88.8469 131.9922 130.9884 118.7645 103.2695 111.3922 120.1819 102.753 112.0494 119.8019 91.1531 130.9884 129.9882 118.7643 103.2695 111.3922 120.1819 102.753 112.0494 119.8019 91.1531 130.9884 129.9882 118.7643 101.3633 129.3042 101.3633 129.3042 129.3041 129.3041 136.8175 112.955 110.2275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 3 3 3 20 20 20 2 2 2 20 20 20 5 5 5 20 20 20 4 4 4 20 20 20 2 2 3 3 4 4 5 5 5 5 5 8 8 8 11 11 11 4 4 4 6 6 6 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 5 5 5 9 9 9 17 17 17 4 4 4 7 7 7 17 17 17 1 1 1 5 5 5 17 17 17 1 1 1 4 4 4 17 17 17 1 1 1 3 3 3 18 18 18 1 1 1 2 2 2 18 18 18 1 1 1 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 2 2 2 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 2 2 4 4 13 13 4 4 4 6 6 6 16 16 16 3 3 4 4 16 16 2 2 2 6 6 6 12 12 12 2 2 5 5 12 12 3 3 5 5 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 20 20 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 6 8 11 6 8 11 7 9 17 7 9 17 6 7 18 6 7 18 8 9 19 8 9 19 21 22 21 22 21 22 21 22 3 7 18 3 7 18 3 7 18 3 9 19 3 9 19 3 9 19 7 10 13 7 10 13 7 10 13 9 10 12 9 10 12 9 10 12 2 6 18 2 6 18 2 6 18 2 8 19 2 8 19 2 8 19 6 10 16 6 10 16 6 10 16 8 10 15 8 10 15 8 10 15 8 10 13 8 10 13 8 10 13 9 10 16 9 10 16 9 10 16 6 10 12 6 10 12 6 10 12 7 10 15 7 10 15 7 10 15 3 9 16 3 9 16 3 9 16 5 9 12 5 9 12 5 9 12 9 14 9 14 9 14 5 8 15 5 8 15 5 8 15 8 14 8 14 8 14 3 7 15 3 7 15 3 7 15 7 14 7 14 7 14 6 14 6 14 6 14 -34.9026 31.1455 178.1216 146.2134 -147.7384 -0.7624 34.9026 -31.1455 -178.1216 -146.2134 147.7384 0.7624 33.3381 -33.3381 180.0 -146.6619 146.6619 0.0 -32.7048 32.7048 180.0 147.2952 -147.2952 0.0 89.3148 -90.6852 -89.3148 90.6852 180.0 0.0 0.0 180.0 -0.0121 57.1936 -146.6396 -57.9293 -0.7236 155.4432 146.6277 -156.1666 0.0002 0.0123 -58.8535 147.167 58.1375 -0.7283 -154.7078 -147.1549 153.9793 -0.0002 21.0536 79.0999 -135.2413 -37.4345 20.6119 166.2707 165.7558 -136.1979 9.4609 -19.043 -79.0994 135.2416 38.4449 -21.6116 -167.2706 -163.7455 136.198 -9.4609 0.0121 -57.1936 146.6396 57.9293 0.7236 -155.4432 -146.6277 156.1666 -0.0002 -0.0123 58.8535 -147.167 -58.1375 0.7283 154.7078 147.1549 -153.9793 0.0002 -21.0536 -79.0999 135.2413 37.4345 -20.6119 -166.2707 -165.7558 136.1979 -9.4609 19.043 79.0994 -135.2416 -38.4449 21.6116 167.2706 163.7455 -136.198 9.4609 -21.2733 -80.2738 134.5336 36.1765 -22.824 -168.0166 -165.4635 135.5361 -9.6566 21.2733 80.2738 -134.5336 -36.1765 22.824 168.0166 165.4635 -135.5361 9.6566 18.8239 77.9233 -135.9484 -39.7149 19.3845 165.5128 164.0356 -136.8649 9.2634 -18.8239 -77.9233 135.9484 39.7149 -19.3845 -165.5128 -164.0356 136.8649 -9.2634 0.0 58.0452 -152.1221 -58.0452 0.0 149.8327 152.1221 -149.8327 0.0 1.4724 -57.5228 152.1338 58.9952 0.0 -150.3434 -150.6614 150.3434 0.0 -31.9808 146.1992 35.9165 -145.9034 -178.1814 -0.0014 -1.4724 57.5228 -152.1338 -58.9952 0.0 150.3434 150.6614 -150.3434 0.0 31.9808 -146.1992 -35.9165 145.9034 178.1814 0.0014 0.0 -58.486 150.6891 58.486 0.0 -150.8249 -150.6891 150.8249 0.0 35.6205 -146.1994 -31.6626 146.5174 -178.1787 0.0014 -35.6205 146.1994 31.6626 -146.5174 178.1787 -0.0014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 1020 778 A' A" 798 627 A' A" 2708 1798 4520.2571516365 16 1.89e+00 60 F Berny optimization. local minimum Step number 57 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00779 0.00885 0.00908 0.01015 0.01038 0.01064 0.01096 0.01118 0.01241 0.01250 0.01295 0.01326 0.01395 0.01455 0.01520 0.01570 0.01774 0.01818 0.01883 0.02018 0.02097 0.02210 0.02311 0.02357 0.02418 0.02433 0.02523 0.02751 0.03834 0.04076 0.04159 0.04181 0.04373 0.05479 0.05575 0.05684 0.06072 0.06293 0.08306 0.08618 0.08844 0.09269 0.09495 0.10206 0.12315 0.12628 0.13188 0.13732 0.13874 0.13976 0.14041 0.14157 0.14267 0.14466 0.14685 0.15338 0.24447 0.39635 0.49451 -3.51734915e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 3.11757 3.13135 3.13135 3.11757 2.83916 3.48222 3.49868 3.45159 3.42357 4.09388 3.45283 3.48222 3.40315 3.36997 4.12515 3.37001 3.40310 4.12516 3.42352 3.45163 4.09389 3.48758 3.50409 3.19171 4.09238 3.48759 3.17825 4.09237 3.50409 3.19611 4.09062 3.19171 4.09238 4.05154 1.87095 1.87095 1.81294 2.31950 2.14290 1.81294 2.14290 2.31950 1.91162 1.91418 2.03711 1.56421 1.76048 2.26116 1.78185 2.27544 2.15085 2.17164 1.94246 1.94245 1.93747 1.57738 1.79402 2.22585 1.81255 2.21261 2.20677 2.20865 1.94243 1.94248 1.93746 1.57738 1.81256 2.21257 1.79401 2.22589 2.20863 2.20678 1.91420 1.91160 2.03710 1.56421 1.78185 2.27546 1.76049 2.26113 2.17165 2.15084 1.79295 1.94013 2.09501 1.77143 1.93708 2.09389 1.57037 2.27857 2.30329 2.08965 1.76952 1.92810 2.09052 1.76952 1.92813 2.09052 1.57594 2.29690 2.29690 2.10946 1.78989 1.95085 2.09017 1.78989 1.95087 2.09016 1.56649 2.28967 2.28967 2.07981 1.77143 1.93710 2.09388 1.79294 1.94011 2.09502 1.57037 2.27858 2.30328 2.08965 1.77229 2.25544 1.77477 2.25242 2.25600 2.25544 1.84536 1.84536 1.86027 -0.57339 0.56989 -3.12248 2.43206 -2.70785 -0.11703 0.58572 -0.58531 3.14023 -2.43734 2.67482 0.11717 0.58532 -0.58571 -3.14028 -2.67480 2.43735 -0.11722 -0.56988 0.57341 3.12245 2.70785 -2.43205 0.11699 3.02982 -1.28471 -0.26913 1.69952 -1.69949 0.26916 1.28474 -3.02979 -0.00000 1.02292 -2.44261 -1.02208 0.00084 2.81850 2.55842 -2.70184 0.11582 0.00000 -0.99917 2.55044 0.99919 0.00002 -2.73355 -2.55046 2.73355 -0.00002 0.35150 1.37847 -2.34024 -0.65728 0.36969 2.93417 2.85413 -2.40209 0.16239 -0.34579 -1.37302 2.35510 0.66522 -0.36201 -2.91708 -2.88486 2.37110 -0.18397 0.00000 -1.04258 2.43405 1.04260 0.00002 -2.80653 -2.43408 2.80653 -0.00003 -0.00000 1.02210 -2.55844 -1.02290 -0.00079 2.70186 2.44258 -2.81850 -0.11585 -0.35362 -1.37988 2.32687 0.66693 -0.35934 -2.93577 -2.79709 2.45983 -0.11660 0.35702 1.38027 -2.34521 -0.66891 0.35435 2.91205 2.80328 -2.45665 0.10105 -0.35705 -1.38031 2.34519 0.66887 -0.35438 -2.91207 -2.80326 2.45667 -0.10101 0.35358 1.37984 -2.32689 -0.66697 0.35929 2.93575 2.79711 -2.45981 0.11665 0.34576 1.37299 -2.35511 -0.66526 0.36198 2.91706 2.88486 -2.37109 0.18399 -0.35154 -1.37850 2.34022 0.65724 -0.36973 -2.93418 -2.85412 2.40210 -0.16236 -0.00026 1.01037 -2.59915 -1.01405 -0.00341 2.67025 2.62298 -2.64957 0.02410 0.00501 -1.02243 2.63208 1.03083 0.00339 -2.62527 -2.61808 2.63767 0.00900 -0.59282 2.55413 0.56461 -2.57163 3.12389 -0.01235 0.00031 1.01407 -2.62296 -1.01035 0.00341 2.64956 2.59917 -2.67025 -0.02410 0.57224 -2.56936 -0.57222 2.56937 3.14159 -0.00001 -0.00497 -1.03081 2.61810 1.02245 -0.00339 -2.63767 -2.63206 2.62527 -0.00900 0.58265 -2.55894 -0.58265 2.55895 3.14159 0.00000 -0.56460 2.57164 0.59282 -2.55412 -3.12390 0.01234 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 3.11757 3.13135 3.13136 3.11757 2.83915 3.48223 3.49868 3.45163 3.42354 4.09387 3.45280 3.48223 3.40311 3.36999 4.12515 3.36999 3.40311 4.12515 3.42354 3.45163 4.09387 3.48758 3.50411 3.19171 4.09237 3.48758 3.17825 4.09235 3.50411 3.19610 4.09064 3.19171 4.09237 4.05154 1.87095 1.87095 1.81293 2.31950 2.14291 1.81293 2.14291 2.31950 1.91161 1.91419 2.03711 1.56421 1.76048 2.26116 1.78185 2.27545 2.15085 2.17164 1.94248 1.94244 1.93746 1.57738 1.79402 2.22587 1.81256 2.21258 2.20678 2.20863 1.94244 1.94247 1.93746 1.57738 1.81256 2.21259 1.79402 2.22587 2.20863 2.20678 1.91418 1.91161 2.03711 1.56421 1.78185 2.27545 1.76048 2.26116 2.17164 2.15085 1.79294 1.94011 2.09502 1.77142 1.93709 2.09389 1.57037 2.27859 2.30329 2.08966 1.76952 1.92812 2.09052 1.76952 1.92811 2.09052 1.57595 2.29690 2.29690 2.10947 1.78990 1.95087 2.09016 1.78990 1.95086 2.09016 1.56649 2.28967 2.28966 2.07981 1.77142 1.93708 2.09389 1.79294 1.94011 2.09502 1.57037 2.27858 2.30329 2.08966 1.77230 2.25544 1.77477 2.25242 2.25600 2.25544 1.84536 1.84536 1.86030 -0.57340 0.56989 -3.12247 2.43206 -2.70785 -0.11701 0.58571 -0.58532 3.14026 -2.43735 2.67480 0.11720 0.58532 -0.58571 -3.14026 -2.67480 2.43735 -0.11720 -0.56989 0.57340 3.12247 2.70785 -2.43206 0.11702 3.02979 -1.28471 -0.26916 1.69951 -1.69951 0.26917 1.28472 -3.02979 0.00000 1.02291 -2.44259 -1.02209 0.00082 2.81850 2.55844 -2.70184 0.11584 -0.00000 -0.99918 2.55047 0.99917 -0.00000 -2.73354 -2.55047 2.73354 0.00000 0.35152 1.37849 -2.34023 -0.65725 0.36972 2.93417 2.85414 -2.40208 0.16238 -0.34578 -1.37301 2.35511 0.66523 -0.36200 -2.91707 -2.88486 2.37110 -0.18397 -0.00000 -1.04260 2.43406 1.04259 -0.00000 -2.80653 -2.43406 2.80653 0.00000 0.00000 1.02209 -2.55843 -1.02291 -0.00082 2.70184 2.44260 -2.81850 -0.11584 -0.35358 -1.37985 2.32688 0.66696 -0.35930 -2.93576 -2.79710 2.45982 -0.11664 0.35704 1.38029 -2.34519 -0.66889 0.35435 2.91206 2.80326 -2.45668 0.10103 -0.35704 -1.38029 2.34519 0.66889 -0.35435 -2.91206 -2.80326 2.45668 -0.10103 0.35359 1.37986 -2.32688 -0.66696 0.35931 2.93576 2.79710 -2.45982 0.11663 0.34578 1.37301 -2.35511 -0.66523 0.36200 2.91707 2.88486 -2.37110 0.18397 -0.35152 -1.37849 2.34024 0.65726 -0.36971 -2.93417 -2.85414 2.40208 -0.16238 -0.00030 1.01036 -2.59916 -1.01406 -0.00341 2.67026 2.62297 -2.64956 0.02410 0.00499 -1.02245 2.63208 1.03082 0.00339 -2.62527 -2.61809 2.63767 0.00901 -0.59284 2.55413 0.56458 -2.57164 3.12389 -0.01233 0.00030 1.01406 -2.62297 -1.01036 0.00341 2.64956 2.59916 -2.67026 -0.02410 0.57222 -2.56937 -0.57223 2.56937 -3.14159 0.00000 -0.00499 -1.03082 2.61808 1.02244 -0.00339 -2.63767 -2.63208 2.62527 -0.00901 0.58265 -2.55894 -0.58265 2.55894 -3.14159 0.00000 -0.56458 2.57164 0.59284 -2.55413 -3.12389 0.01233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000058 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.499707e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 20 20 2 3 4 5 20 4 5 6 8 11 4 5 7 9 17 6 7 18 8 9 19 7 8 10 13 9 10 16 9 10 12 10 15 14 21 22 1.6497 1.657 1.657 1.6497 1.5024 1.8427 1.8514 1.8265 1.8117 2.1664 1.8272 1.8427 1.8009 1.7833 2.1829 1.7833 1.8008 2.1829 1.8117 1.8265 2.1664 1.8455 1.8543 1.689 2.1656 1.8456 1.6819 2.1656 1.8543 1.6913 2.1647 1.689 2.1656 2.144 0.9901 0.9901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 2 2 3 4 4 5 1 1 1 4 4 4 5 5 6 8 1 1 1 4 4 4 5 5 7 9 1 1 1 2 2 2 3 3 6 7 1 1 1 2 2 2 3 3 8 9 2 2 2 4 4 4 7 7 8 10 3 3 3 4 4 4 6 6 9 10 2 2 2 5 5 5 6 6 9 10 3 3 3 5 5 5 7 7 8 10 6 6 7 7 8 9 1 1 21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 20 20 20 3 20 20 5 20 20 6 8 11 5 8 11 6 11 11 11 7 9 17 5 9 17 7 17 17 17 6 7 18 3 7 18 6 18 18 18 8 9 19 3 9 19 8 19 19 19 7 10 13 8 10 13 8 13 13 13 6 10 16 9 10 16 9 16 16 16 9 10 12 6 10 12 9 12 12 12 8 10 15 7 10 15 8 15 15 15 9 14 8 14 14 14 21 22 22 103.8737 132.8975 122.7792 103.8735 122.7791 132.8978 109.5278 109.6743 116.7177 89.6227 100.8683 129.5549 102.0926 130.3731 123.2348 124.4259 111.2945 111.294 111.0086 90.3771 102.7895 127.5318 103.8515 126.7735 126.4383 126.5461 111.293 111.2959 111.0085 90.3773 103.8519 126.7711 102.7894 127.5339 126.5451 126.4393 109.6755 109.5269 116.7175 89.6229 102.0927 130.3744 100.8686 129.5533 124.4264 123.2343 102.7283 111.1615 120.0354 101.4954 110.9866 119.9708 89.9758 130.5526 131.9688 119.7284 101.3858 110.4723 119.7782 101.3858 110.4736 119.7778 90.2947 131.6029 131.6026 120.8633 102.5532 111.7756 119.7578 102.5533 111.7766 119.7573 89.7534 131.1882 131.1883 119.1646 101.4955 110.9876 119.9704 102.7279 111.1603 120.036 89.9755 130.5532 131.9685 119.7284 101.5448 129.2272 101.6866 129.0543 129.2591 129.2272 105.7315 105.7312 106.5859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 3 3 3 20 20 20 2 2 2 20 20 20 5 5 5 20 20 20 4 4 4 20 20 20 2 2 3 3 4 4 5 5 5 5 5 8 8 8 11 11 11 4 4 4 6 6 6 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 5 5 5 9 9 9 17 17 17 4 4 4 7 7 7 17 17 17 1 1 1 5 5 5 17 17 17 1 1 1 4 4 4 17 17 17 1 1 1 3 3 3 18 18 18 1 1 1 2 2 2 18 18 18 1 1 1 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 2 2 2 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 2 2 4 4 13 13 4 4 4 6 6 6 16 16 16 3 3 4 4 16 16 2 2 2 6 6 6 12 12 12 2 2 5 5 12 12 3 3 5 5 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 20 20 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 6 8 11 6 8 11 7 9 17 7 9 17 6 7 18 6 7 18 8 9 19 8 9 19 21 22 21 22 21 22 21 22 3 7 18 3 7 18 3 7 18 3 9 19 3 9 19 3 9 19 7 10 13 7 10 13 7 10 13 9 10 12 9 10 12 9 10 12 2 6 18 2 6 18 2 6 18 2 8 19 2 8 19 2 8 19 6 10 16 6 10 16 6 10 16 8 10 15 8 10 15 8 10 15 8 10 13 8 10 13 8 10 13 9 10 16 9 10 16 9 10 16 6 10 12 6 10 12 6 10 12 7 10 15 7 10 15 7 10 15 3 9 16 3 9 16 3 9 16 5 9 12 5 9 12 5 9 12 9 14 9 14 9 14 5 8 15 5 8 15 5 8 15 8 14 8 14 8 14 3 7 15 3 7 15 3 7 15 7 14 7 14 7 14 6 14 6 14 6 -32.853 32.6521 -178.905 139.3467 -155.1482 -6.7053 33.5593 -33.5358 179.922 -139.6493 153.2557 6.7134 33.5362 -33.5588 -179.9247 -153.255 139.6499 -6.716 -32.6515 32.8537 178.9032 155.1486 -139.3462 6.7033 173.5962 -73.6083 -15.4202 97.3753 -97.3735 15.422 73.6104 -173.5941 -0.0001 58.609 -139.9511 -58.561 0.0481 161.4879 146.5869 -154.804 6.6359 0.0001 -57.2483 146.1296 57.2495 0.0012 -156.6209 -146.1306 156.621 -0.0011 20.1392 78.9804 -134.0859 -37.6595 21.1817 168.1153 163.5293 -137.6295 9.3041 -19.8125 -78.6684 134.937 38.1143 -20.7416 -167.1363 -165.29 135.8541 -10.5406 0.0001 -59.7354 139.461 59.7366 0.0012 -160.8025 -139.4624 160.8022 -0.0014 -0.0001 58.5622 -146.5876 -58.6076 -0.0453 154.8049 139.9496 -161.4882 -6.6379 -20.2607 -79.0615 133.3198 38.2123 -20.5884 -168.2072 -160.2615 140.9378 -6.681 20.4556 79.0838 -134.3706 -38.3256 20.3026 166.8482 160.6163 -140.7555 5.79 -20.4575 -79.0857 134.3697 38.3237 -20.3045 -166.8491 -160.6148 140.757 -5.7875 20.2585 79.059 -133.3208 -38.2148 20.5857 168.2059 160.2627 -140.9367 6.6834 19.8105 78.6666 -134.938 -38.1163 20.7397 167.1351 165.2904 -135.8535 10.5418 -20.1416 -78.9825 134.085 37.6571 -21.1837 -168.1163 -163.5291 137.6301 -9.3025 -0.0151 57.8901 -148.9203 -58.1006 -0.1954 152.9942 150.2858 -151.809 1.3806 0.2868 -58.5811 150.8073 59.0624 0.1944 -150.4172 -150.005 151.1271 0.5155 -33.9659 146.3409 32.3495 -147.3437 178.9858 -0.7074 0.0178 58.102 -150.2846 -57.8888 0.1954 151.8088 148.9215 -152.9943 -1.3809 32.7869 -147.2135 -32.7856 147.2141 -180.0 -0.0004 -0.2845 -59.0612 150.006 58.5822 -0.1944 -151.1272 -150.8062 150.4171 -0.5157 33.3833 -146.6163 -33.3834 146.617 -180.0003 0.0001 -32.3491 147.3441 33.9663 -146.3405 -178.9862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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4.40184 4.40252 4.41138 4.41651 4.42609 4.44206 4.45474 4.45852 4.46533 4.47492 4.48893 4.49364 4.50499 4.51873 4.52453 4.53038 4.54868 4.54944 4.56087 4.57163 4.57777 4.57838 4.59485 4.60069 4.61224 4.62032 4.62219 4.64749 4.64865 4.65966 4.68166 4.70557 4.70621 4.71196 4.73257 4.74270 4.74530 4.75342 4.75922 4.76492 4.77191 4.77355 4.77753 4.78781 4.80305 4.81868 4.82648 4.83019 4.84616 4.85159 4.86360 4.87760 4.89665 4.91030 4.91156 4.95074 4.95995 4.96939 4.97935 4.99061 5.01250 5.04640 5.06547 5.06807 5.07126 5.11046 5.11110 5.11757 5.12533 5.13008 5.15853 5.16075 5.17175 5.17366 5.18671 5.19475 5.20523 5.20986 5.21034 5.23279 5.25599 5.26801 5.29940 5.31711 5.33105 5.36977 5.37131 5.38018 5.38592 5.38733 5.39732 5.39967 5.40395 5.41983 5.44269 5.44415 5.45934 5.45952 5.46439 5.48832 5.50140 5.51051 5.51232 5.52391 5.53101 5.54145 5.54506 5.55927 5.56104 5.58382 5.58857 5.60747 5.61154 5.62464 5.63660 5.64058 5.64998 5.69797 5.69814 5.70880 5.71506 5.71844 5.73370 5.73988 5.77660 5.80746 5.82560 5.82581 5.82994 5.84110 5.85232 5.86835 5.88763 5.90045 5.91951 5.93463 5.93619 5.95477 5.96412 5.97381 5.99246 6.00875 6.02349 6.02434 6.04604 6.06799 6.06974 6.09302 6.11306 6.12228 6.13554 6.14339 6.16830 6.17528 6.18365 6.22844 6.23319 6.25477 6.31177 6.31915 6.32046 6.32605 6.36396 6.37719 6.39055 6.40484 6.47549 6.64252 6.64357 6.64506 6.66667 6.72676 6.77009 6.81269 6.89234 7.15392 7.18977 7.19841 7.22308 7.30666 7.35242 7.38155 7.38521 7.41542 7.41735 7.42120 7.42344 7.44939 7.46678 7.53833 7.54284 7.57656 7.64379 7.69988 7.73347 7.85459 7.91926 8.01042 8.05861 8.16677 8.31193 8.38340 8.64329 8.74307 8.80276 8.86544 8.99820 9.12231 9.71573 9.97515 10.29566 10.40997 10.74051 10.86425 10.87473 11.11654 11.14043 11.40178 11.51591 11.52230 11.52437 11.52863 11.52968 11.53363 11.53642 11.53872 11.54266 11.54382 11.54446 11.54492 11.54593 11.54860 11.54874 11.56297 11.56355 11.56561 11.56814 11.59574 11.59840 11.60425 11.61183 11.61548 11.61761 11.61769 11.62257 11.62463 11.62849 11.63170 11.63377 11.63521 11.64093 11.64171 11.64390 11.64872 11.66738 11.70609 11.72001 11.72259 11.72455 11.72808 11.72886 11.73532 11.73762 11.73866 11.74648 11.75240 11.75351 11.75525 11.76166 11.76765 11.77332 11.77712 11.77916 11.81797 11.84801 11.88937 11.90544 11.90958 11.91114 11.93369 11.95151 11.95454 11.97565 11.99225 11.99417 12.12039 12.34570 12.88941 13.56825 13.65385 13.96864 14.08379 14.59471 14.97123 15.02335 15.07382 15.09400 15.10413 15.12669 15.13585 15.26255 15.26726 16.67746 16.82546 20.27908 20.43643 20.50396 20.56080 20.56359 20.58574 20.59915 20.61899 20.65261 20.72512 39.75107 39.75380 39.75857 39.75967 39.76081 39.76203 39.76662 39.77247 39.77307 39.77546 39.77649 39.78168 39.78179 39.78728 39.79126 39.79201 39.80387 39.80751 39.90563 39.93992 39.94203 39.94834 39.99007 39.99239 40.00400 40.00956 40.02146 48.54230 79.43856 79.53928 79.58060 79.61227 79.62314 79.65166 79.66548 79.82333 79.82927 103.17264 103.25941 103.39240 103.43163 103.43253 103.49094 103.49408 103.51282 103.53106 103.60421 253.59829 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B B B B B B B B B B I I I I I I I I I O H H -0.236802 0.434133 0.434133 0.047341 0.045059 0.167252 0.167252 0.147426 0.147426 0.308849 -0.318919 -0.331659 -0.325248 -0.199064 -0.331659 -0.325248 -0.318919 -0.312220 -0.307671 -0.347629 0.226687 0.229479 -1.00000 7.0590 0.3570 -0.0000 7.0681 -307.5283 -341.6431 -345.2347 1.0935 -0.0000 0.0000 23.9404 -10.1744 -13.7660 1.0935 -0.0000 0.0000 144.0442 -2.3549 0.0000 -18.5983 1.9967 0.0000 -32.2906 -1.9768 -0.0000 -0.0000 -6577.0298 -7996.0855 -8010.8357 2.7854 0.0000 2.3442 0.0000 -0.0000 -0.0000 -2578.5789 -2636.9589 -2687.2207 0.0000 -0.0000 -4.9721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1266.2496299999998 AuxInfo=1/0/N:10,1,6,7,8,9,4,2,3,5,14,13,16,12,15,18,11,17,19,20/E:(3,4,5,6)(7,8,9,10)(12,13,14,15)(16,17,18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.3/rA:22B5B6B6B6B6B6B6B6B6B5IIIIIIIIIO3HH/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s2;s8;s6;s10;s9;s7;s3;s4;s5;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.649747 0.000000 1.657041 2.603543 0.000000 1.657040 1.842709 1.827159 0.000000 1.649746 1.851423 1.842711 2.603539 0.000000 2.841167 1.826503 2.821598 1.783332 2.860197 0.000000 2.855932 2.868372 1.800869 1.800841 2.868387 1.845546 0.000000 2.831313 1.811675 2.817198 2.817209 1.811651 1.854284 2.615630 0.000000 2.841169 2.860216 1.783312 2.821584 1.826525 2.616705 1.845555 1.854287 0.000000 3.590044 2.901047 2.861894 2.861894 2.901044 1.688982 1.681856 1.691306 1.688980 0.000000 3.260154 2.166388 4.656628 3.629491 3.649278 3.516631 4.947732 3.523222 4.955360 4.807473 0.000000 4.681070 3.443960 4.888001 4.888018 3.443932 3.662067 4.694754 2.164665 3.662071 3.333850 4.125614 0.000000 4.687578 3.462022 4.888256 3.424708 4.930878 2.165592 3.645917 3.674079 4.702500 3.342158 4.109165 4.728038 0.000000 5.734007 4.908162 4.873954 4.873953 4.908159 3.468330 3.459637 3.470822 3.468329 2.143980 6.542973 4.109414 4.124637 0.000000 4.687582 4.930904 3.424688 4.888241 3.462054 4.702503 3.645935 3.674081 2.165595 3.342159 6.921123 4.728038 6.658650 4.124638 0.000000 4.690019 4.931915 3.436086 3.436055 4.931936 3.661031 2.165591 4.710311 3.661034 3.354888 6.891623 6.662647 4.691608 4.148155 4.691626 0.000000 3.178772 4.613463 2.182935 3.600473 3.602357 4.931787 3.560651 4.930594 3.547049 4.842310 6.438800 6.883850 6.875511 6.615072 4.170835 4.180160 0.000000 3.178771 3.602321 3.600508 2.182938 4.613462 3.547054 3.560645 4.930596 4.931788 4.842314 4.534048 6.883851 4.170832 6.615075 6.875518 4.180153 4.486922 0.000000 3.260152 3.649300 3.629470 4.656625 2.166392 4.955350 4.947747 3.523211 3.516645 4.807472 4.658073 4.125593 6.921106 6.542975 4.109191 6.891643 4.534075 6.438798 0.000000 1.502418 2.890199 2.774664 2.774662 2.890201 4.222253 4.171787 4.278187 4.222253 5.081827 3.744578 5.949176 5.833597 7.224793 5.833600 5.711800 3.349289 3.349289 3.744575 0.000000 2.010992 3.609994 2.721668 3.210607 3.176951 4.758649 4.323436 4.744637 4.300093 5.383760 4.699146 6.493159 6.505736 7.495981 5.635090 5.650436 2.626311 3.744377 3.832418 0.990064 0.000000 2.010989 3.176933 3.210619 2.721666 3.609991 4.300090 4.323432 4.744635 4.758648 5.383758 3.832406 6.493156 5.635083 7.495979 6.505740 5.650433 3.744379 2.626308 4.699140 0.990064 1.587472 0.000000 B10H2I9O(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1266.2496299999998 AuxInfo=1/0/N:10,1,6,7,8,9,4,2,3,5,14,13,16,12,15,18,11,17,19,20/E:(3,4,5,6)(7,8,9,10)(12,13,14,15)(16,17,18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.3/rA:22B5B6B6B6B6B6B6B6B6B5IIIIIIIIIO3HH/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s2;s8;s6;s10;s9;s7;s3;s4;s5;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.0480836 0.0479220 0.0457287 = 4.99D-02 ExpMax= 1.17D+05 ExpMxC= 1.13D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A") 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(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A') Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 48 vectors produced by pass 0 Test12= 3.59D-13 1.96D-09 XBig12= 1.83D-01 1.13D-01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.59D-13 1.96D-09 XBig12= 1.71D-01 8.43D-02. 48 vectors produced by pass 2 Test12= 3.59D-13 1.96D-09 XBig12= 9.85D-03 2.21D-02. 48 vectors produced by pass 3 Test12= 3.59D-13 1.96D-09 XBig12= 6.73D-04 4.45D-03. 48 vectors produced by pass 4 Test12= 3.59D-13 1.96D-09 XBig12= 1.30D-05 4.20D-04. 48 vectors produced by pass 5 Test12= 3.59D-13 1.96D-09 XBig12= 2.59D-07 5.40D-05. 48 vectors produced by pass 6 Test12= 3.59D-13 1.96D-09 XBig12= 4.23D-09 8.21D-06. 48 vectors produced by pass 7 Test12= 3.59D-13 1.96D-09 XBig12= 4.94D-11 6.75D-07. 29 vectors produced by pass 8 Test12= 3.59D-13 1.96D-09 XBig12= 3.30D-13 4.15D-08. 4 vectors produced by pass 9 Test12= 3.59D-13 1.96D-09 XBig12= 2.00D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 417 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 5 5 5 5 5 5 5 5 5 53 53 53 53 53 53 53 53 53 8 1 1 -0.006436806 0.003152990 -0.000000000 0.010575785 -0.002573096 0.003470025 0.010575785 -0.002573096 -0.003470025 0.010012654 0.009463406 0.000000000 0.011593830 -0.002023169 -0.000000000 -0.000954754 0.000876787 0.004769363 -0.000954754 0.000876787 -0.004769363 -0.002934609 -0.001209598 -0.004357841 -0.002934609 -0.001209598 0.004357841 0.007713318 0.000077578 0.000000000 0.001189514 -0.000488080 -0.000069319 -0.000755522 0.000558861 -0.001465648 0.000221991 -0.001006216 0.000031675 -0.001271804 0.000099168 -0.000000000 -0.000755522 0.000558861 0.001465648 0.000221991 -0.001006216 -0.000031675 0.001189514 -0.000488080 0.000069319 0.002234925 0.000195257 0.000000000 0.003126238 0.000213503 0.000000000 -0.038822484 -0.005225858 -0.000000000 -0.002553877 0.008693031 0.000000000 -0.000280805 -0.006963220 -0.000000000 0.038822484 0.006154985 9 -3005.98438595 PT20454554S 2020-06-19T19:59:25.000 1-A'. Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B B B B B B B B B B I I I I I I I I I O -0.236802 0.434133 0.434133 0.047341 0.045059 0.167252 0.167252 0.147426 0.147426 0.308849 -0.318919 -0.331659 -0.325248 -0.199064 -0.331659 -0.325248 -0.318919 -0.312220 -0.307671 0.108537 -1.00000 -19.19152 -6.75727 -6.75727 -6.73569 -6.73569 -6.72800 -6.72479 -6.72479 -6.72214 -6.71677 -6.70046 -6.70026 -6.69921 -6.69904 -6.69403 -6.69310 -6.69310 -6.69232 -6.68344 -6.65425 -4.77880 -4.77880 -4.77230 -4.77230 -4.77116 -4.77116 -4.75794 -4.75794 -4.75027 -4.74996 -4.74996 -4.74963 -4.74963 -4.74709 -4.74709 -4.74446 -4.74245 -4.74175 -4.73923 -4.73923 -4.73898 -4.73851 -4.73851 -4.73658 -4.73585 -4.73091 -4.73090 -1.82780 -1.82780 -1.82569 -1.82569 -1.82465 -1.82465 -1.81898 -1.81898 -1.81898 -1.81898 -1.80687 -1.80687 -1.80403 -1.80403 -1.80376 -1.80376 -1.79922 -1.79680 -1.79680 -1.79679 -1.79679 -1.79651 -1.79604 -1.79604 -1.79593 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103.48467 103.49648 103.52244 103.55678 103.60477 103.73769 254.15512 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B B B B B B B B B B I I I I I I I I I O H H -0.376200 0.249094 0.116672 0.116654 0.249082 0.270760 0.292477 0.209244 0.270769 0.265939 -0.293844 -0.335937 -0.338046 -0.208814 -0.338047 -0.342681 -0.303398 -0.303397 -0.293846 -0.409590 0.251554 0.251555 -1.00000 0.000 0.000 0.000 0.000 0.000 0.000 804.487 -1.558 824.265 0.000 0.000 819.122 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0007 -3.0682 5.4814 6.2817 -340.9235 -338.1895 -326.3832 -0.0006 0.0021 -9.4758 -5.7581 -3.0241 8.7822 -0.0006 0.0021 -9.4758 0.0033 2.0750 36.7918 -0.0024 -5.0490 -15.9816 0.0087 -37.3839 -5.6602 -0.0023 -7932.8856 -7896.5103 -7374.0351 -0.0184 -0.0006 0.0205 13.8479 0.0241 -114.3834 -2608.4137 -2587.3037 -2545.0968 -1.0141 -0.0036 -0.0082 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -3005.984386 3.94E-9 1.415E-6 8.9158762,-4.3899353,-4.5259409,-3.4767278,3.3008947,0.1778698 C01 [X(B10H2I9O1)] 2.3525124 -0.5516604 0.5187988 0.000001873 -0.000001147 0.000001687 0.000001217 0.000001977 -0.000000961 -0.000001145 -0.000005121 -0.000001435 -0.000001079 0.000000020 0.000000223 0.000002282 0.000002482 0.000002091 -0.000000372 -0.000003130 -0.000000481 -0.000000431 0.000000699 0.000001610 0.000001804 -0.000001006 0.000000386 -0.000000553 0.000001150 0.000002541 0.000000976 0.000000739 -0.000001326 0.000000031 -0.000000006 0.000001157 0.000000467 0.000001323 -0.000001709 -0.000000172 0.000000223 -0.000000639 -0.000000031 0.000001000 -0.000001014 0.000000399 0.000000173 -0.000001035 -0.000000077 0.000002330 -0.000002183 -0.000001179 0.000000361 -0.000000388 -0.000001407 0.000000881 0.000000844 -0.000000326 -0.000001668 -0.000000336 0.000000337 -0.000002130 0.000001674 -0.000001415 0.000001229 0.000000430 -0.000001198 -0.000000379 -0.000001135 1266.2496299999998 AuxInfo=1/0/N:10,1,6,7,8,9,4,2,3,5,14,13,16,12,15,18,11,17,19,20/E:(3,4,5,6)(7,8,9,10)(12,13,14,15)(16,17,18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.3/rA:22B5B6B6B6B6B6B6B6B6B5IIIIIIIIIO3HH/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s2;s8;s6;s10;s9;s7;s3;s4;s5;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GALAXY003 SI091KUNI B10I9_para_H2O (1-) Cs ES64L-G16RevC.01 60 C1[X(B10H2I9O)] RB3LYP def2QZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2QZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1266.2496299999998 AuxInfo=1/0/N:10,1,6,7,8,9,4,2,3,5,14,13,16,12,15,18,11,17,19,20/E:(3,4,5,6)(7,8,9,10)(12,13,14,15)(16,17,18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.3/rA:22B5B6B6B6B6B6B6B6B6B5IIIIIIIIIO3HH/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s2;s8;s6;s10;s9;s7;s3;s4;s5;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; B10I9_para_H2O (1-) Cs 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 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 20 20 2 3 4 5 20 4 5 6 8 11 4 5 7 9 17 6 7 18 8 9 19 7 8 10 13 9 10 16 9 10 12 10 15 14 21 22 1.6497 1.657 1.657 1.6497 1.5024 1.8427 1.8514 1.8265 1.8117 2.1664 1.8272 1.8427 1.8009 1.7833 2.1829 1.7833 1.8008 2.1829 1.8117 1.8265 2.1664 1.8455 1.8543 1.689 2.1656 1.8456 1.6819 2.1656 1.8543 1.6913 2.1647 1.689 2.1656 2.144 0.9901 0.9901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 2 2 3 4 4 5 1 1 1 4 4 4 5 5 6 8 1 1 1 4 4 4 5 5 7 9 1 1 1 2 2 2 3 3 6 7 1 1 1 2 2 2 3 3 8 9 2 2 2 4 4 4 7 7 8 10 3 3 3 4 4 4 6 6 9 10 2 2 2 5 5 5 6 6 9 10 3 3 3 5 5 5 7 7 8 10 6 6 7 7 8 9 1 1 21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 20 20 20 3 20 20 5 20 20 6 8 11 5 8 11 6 11 11 11 7 9 17 5 9 17 7 17 17 17 6 7 18 3 7 18 6 18 18 18 8 9 19 3 9 19 8 19 19 19 7 10 13 8 10 13 8 13 13 13 6 10 16 9 10 16 9 16 16 16 9 10 12 6 10 12 9 12 12 12 8 10 15 7 10 15 8 15 15 15 9 14 8 14 14 14 21 22 22 103.8737 132.8975 122.7792 103.8735 122.7791 132.8978 109.5278 109.6743 116.7177 89.6227 100.8683 129.5549 102.0926 130.3731 123.2348 124.4259 111.2945 111.294 111.0086 90.3771 102.7895 127.5318 103.8515 126.7735 126.4383 126.5461 111.293 111.2959 111.0085 90.3773 103.8519 126.7711 102.7894 127.5339 126.5451 126.4393 109.6755 109.5269 116.7175 89.6229 102.0927 130.3744 100.8686 129.5533 124.4264 123.2343 102.7283 111.1615 120.0354 101.4954 110.9866 119.9708 89.9758 130.5526 131.9688 119.7284 101.3858 110.4723 119.7782 101.3858 110.4736 119.7778 90.2947 131.6029 131.6026 120.8633 102.5532 111.7756 119.7578 102.5533 111.7766 119.7573 89.7534 131.1882 131.1883 119.1646 101.4955 110.9876 119.9704 102.7279 111.1603 120.036 89.9755 130.5532 131.9685 119.7284 101.5448 129.2272 101.6866 129.0543 129.2591 129.2272 105.7315 105.7312 106.5859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 3 3 3 20 20 20 2 2 2 20 20 20 5 5 5 20 20 20 4 4 4 20 20 20 2 2 3 3 4 4 5 5 5 5 5 8 8 8 11 11 11 4 4 4 6 6 6 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 5 5 5 9 9 9 17 17 17 4 4 4 7 7 7 17 17 17 1 1 1 5 5 5 17 17 17 1 1 1 4 4 4 17 17 17 1 1 1 3 3 3 18 18 18 1 1 1 2 2 2 18 18 18 1 1 1 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 2 2 2 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 2 2 4 4 13 13 4 4 4 6 6 6 16 16 16 3 3 4 4 16 16 2 2 2 6 6 6 12 12 12 2 2 5 5 12 12 3 3 5 5 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 20 20 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 6 8 11 6 8 11 7 9 17 7 9 17 6 7 18 6 7 18 8 9 19 8 9 19 21 22 21 22 21 22 21 22 3 7 18 3 7 18 3 7 18 3 9 19 3 9 19 3 9 19 7 10 13 7 10 13 7 10 13 9 10 12 9 10 12 9 10 12 2 6 18 2 6 18 2 6 18 2 8 19 2 8 19 2 8 19 6 10 16 6 10 16 6 10 16 8 10 15 8 10 15 8 10 15 8 10 13 8 10 13 8 10 13 9 10 16 9 10 16 9 10 16 6 10 12 6 10 12 6 10 12 7 10 15 7 10 15 7 10 15 3 9 16 3 9 16 3 9 16 5 9 12 5 9 12 5 9 12 9 14 9 14 9 14 5 8 15 5 8 15 5 8 15 8 14 8 14 8 14 3 7 15 3 7 15 3 7 15 7 14 7 14 7 14 6 14 6 14 6 14 -32.853 32.6521 -178.905 139.3467 -155.1482 -6.7053 33.5593 -33.5358 179.922 -139.6493 153.2557 6.7134 33.5362 -33.5588 -179.9247 -153.255 139.6499 -6.716 -32.6515 32.8537 178.9032 155.1486 -139.3462 6.7033 173.5962 -73.6083 -15.4202 97.3753 -97.3735 15.422 73.6104 -173.5941 -0.0001 58.609 -139.9511 -58.561 0.0481 161.4879 146.5869 -154.804 6.6359 0.0001 -57.2483 146.1296 57.2495 0.0012 -156.6209 -146.1306 156.621 -0.0011 20.1392 78.9804 -134.0859 -37.6595 21.1817 168.1153 163.5293 -137.6295 9.3041 -19.8125 -78.6684 134.937 38.1143 -20.7416 -167.1363 -165.29 135.8541 -10.5406 0.0001 -59.7354 139.461 59.7366 0.0012 -160.8025 -139.4624 160.8022 -0.0014 -0.0001 58.5622 -146.5876 -58.6076 -0.0453 154.8049 139.9496 -161.4882 -6.6379 -20.2607 -79.0615 133.3198 38.2123 -20.5884 -168.2072 -160.2615 140.9378 -6.681 20.4556 79.0838 -134.3706 -38.3256 20.3026 166.8482 160.6163 -140.7555 5.79 -20.4575 -79.0857 134.3697 38.3237 -20.3045 -166.8491 -160.6148 140.757 -5.7875 20.2585 79.059 -133.3208 -38.2148 20.5857 168.2059 160.2627 -140.9367 6.6834 19.8105 78.6666 -134.938 -38.1163 20.7397 167.1351 165.2904 -135.8535 10.5418 -20.1416 -78.9825 134.085 37.6571 -21.1837 -168.1163 -163.5291 137.6301 -9.3025 -0.0151 57.8901 -148.9203 -58.1006 -0.1954 152.9942 150.2858 -151.809 1.3806 0.2868 -58.5811 150.8073 59.0624 0.1944 -150.4172 -150.005 151.1271 0.5155 -33.9659 146.3409 32.3495 -147.3437 178.9858 -0.7074 0.0178 58.102 -150.2846 -57.8888 0.1954 151.8088 148.9215 -152.9943 -1.3809 32.7869 -147.2135 -32.7856 147.2141 180.0 -0.0004 -0.2845 -59.0612 150.006 58.5822 -0.1944 -151.1272 -150.8062 150.4171 -0.5157 33.3833 -146.6163 -33.3834 146.617 179.9997 0.0001 -32.3491 147.3441 33.9663 -146.3405 -178.9862 0.707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00293 0.00726 0.00954 0.00980 0.01032 0.01039 0.01060 0.01064 0.01118 0.01243 0.01303 0.01324 0.01365 0.01374 0.01469 0.01522 0.01523 0.01763 0.01781 0.01890 0.01973 0.02106 0.02130 0.02331 0.02369 0.02430 0.02592 0.02593 0.03025 0.04038 0.04133 0.04171 0.04272 0.04287 0.05419 0.05530 0.05825 0.06214 0.06390 0.08472 0.08720 0.08721 0.09675 0.09793 0.10241 0.12074 0.12952 0.13002 0.13600 0.13600 0.13768 0.13834 0.13878 0.14010 0.14064 0.14102 0.15051 0.24197 0.39690 0.41602 Angle between quadratic step and forces= 57.45 degrees. 1 2 0.00000705 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 3.11757 3.13135 3.13135 3.11757 2.83916 3.48222 3.49868 3.45159 3.42357 4.09388 3.45283 3.48222 3.40315 3.36997 4.12515 3.37001 3.40310 4.12516 3.42352 3.45163 4.09389 3.48758 3.50409 3.19171 4.09238 3.48759 3.17825 4.09237 3.50409 3.19611 4.09062 3.19171 4.09238 4.05154 1.87095 1.87095 1.81294 2.31950 2.14290 1.81294 2.14290 2.31950 1.91162 1.91418 2.03711 1.56421 1.76048 2.26116 1.78185 2.27544 2.15085 2.17164 1.94246 1.94245 1.93747 1.57738 1.79402 2.22585 1.81255 2.21261 2.20677 2.20865 1.94243 1.94248 1.93746 1.57738 1.81256 2.21257 1.79401 2.22589 2.20863 2.20678 1.91420 1.91160 2.03710 1.56421 1.78185 2.27546 1.76049 2.26113 2.17165 2.15084 1.79295 1.94013 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2.32688 0.66696 -0.35930 -2.93576 -2.79710 2.45982 -0.11663 0.35704 1.38029 -2.34519 -0.66889 0.35436 2.91206 2.80326 -2.45668 0.10103 -0.35704 -1.38029 2.34519 0.66889 -0.35435 -2.91206 -2.80326 2.45667 -0.10103 0.35359 1.37986 -2.32688 -0.66696 0.35931 2.93576 2.79710 -2.45982 0.11663 0.34578 1.37301 -2.35511 -0.66523 0.36200 2.91707 2.88486 -2.37110 0.18397 -0.35152 -1.37849 2.34024 0.65726 -0.36971 -2.93417 -2.85414 2.40208 -0.16238 -0.00030 1.01036 -2.59916 -1.01406 -0.00341 2.67026 2.62297 -2.64956 0.02410 0.00499 -1.02245 2.63208 1.03082 0.00339 -2.62527 -2.61809 2.63767 0.00901 -0.59283 2.55413 0.56458 -2.57164 3.12389 -0.01233 0.00029 1.01406 -2.62297 -1.01036 0.00341 2.64956 2.59916 -2.67026 -0.02410 0.57222 -2.56937 -0.57223 2.56937 -3.14159 0.00000 -0.00499 -1.03082 2.61808 1.02244 -0.00339 -2.63767 -2.63208 2.62527 -0.00901 0.58265 -2.55894 -0.58265 2.55894 -3.14159 -0.00000 -0.56459 2.57164 0.59283 -2.55413 -3.12389 0.01233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000058 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.676235e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 20 20 2 3 4 5 20 4 5 6 8 11 4 5 7 9 17 6 7 18 8 9 19 7 8 10 13 9 10 16 9 10 12 10 15 14 21 22 1.6497 1.657 1.657 1.6497 1.5024 1.8427 1.8514 1.8265 1.8117 2.1664 1.8272 1.8427 1.8009 1.7833 2.1829 1.7833 1.8008 2.1829 1.8117 1.8265 2.1664 1.8455 1.8543 1.689 2.1656 1.8456 1.6819 2.1656 1.8543 1.6913 2.1647 1.689 2.1656 2.144 0.9901 0.9901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 2 2 3 4 4 5 1 1 1 4 4 4 5 5 6 8 1 1 1 4 4 4 5 5 7 9 1 1 1 2 2 2 3 3 6 7 1 1 1 2 2 2 3 3 8 9 2 2 2 4 4 4 7 7 8 10 3 3 3 4 4 4 6 6 9 10 2 2 2 5 5 5 6 6 9 10 3 3 3 5 5 5 7 7 8 10 6 6 7 7 8 9 1 1 21 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 20 20 20 3 20 20 5 20 20 6 8 11 5 8 11 6 11 11 11 7 9 17 5 9 17 7 17 17 17 6 7 18 3 7 18 6 18 18 18 8 9 19 3 9 19 8 19 19 19 7 10 13 8 10 13 8 13 13 13 6 10 16 9 10 16 9 16 16 16 9 10 12 6 10 12 9 12 12 12 8 10 15 7 10 15 8 15 15 15 9 14 8 14 14 14 21 22 22 103.8737 132.8975 122.7792 103.8735 122.7791 132.8978 109.5278 109.6743 116.7177 89.6227 100.8683 129.5549 102.0926 130.3731 123.2348 124.4259 111.2945 111.294 111.0086 90.3771 102.7895 127.5318 103.8515 126.7735 126.4383 126.5461 111.293 111.2959 111.0085 90.3773 103.8519 126.7711 102.7894 127.5339 126.5451 126.4393 109.6755 109.5269 116.7175 89.6229 102.0927 130.3744 100.8686 129.5533 124.4264 123.2343 102.7283 111.1615 120.0354 101.4954 110.9866 119.9708 89.9758 130.5526 131.9688 119.7284 101.3858 110.4723 119.7782 101.3858 110.4736 119.7778 90.2947 131.6029 131.6026 120.8633 102.5532 111.7756 119.7578 102.5533 111.7766 119.7573 89.7534 131.1882 131.1883 119.1646 101.4955 110.9876 119.9704 102.7279 111.1603 120.036 89.9755 130.5532 131.9685 119.7284 101.5448 129.2272 101.6866 129.0543 129.2591 129.2272 105.7315 105.7312 106.5859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 3 3 3 20 20 20 2 2 2 20 20 20 5 5 5 20 20 20 4 4 4 20 20 20 2 2 3 3 4 4 5 5 5 5 5 8 8 8 11 11 11 4 4 4 6 6 6 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 5 5 5 9 9 9 17 17 17 4 4 4 7 7 7 17 17 17 1 1 1 5 5 5 17 17 17 1 1 1 4 4 4 17 17 17 1 1 1 3 3 3 18 18 18 1 1 1 2 2 2 18 18 18 1 1 1 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 2 2 2 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 2 2 4 4 13 13 4 4 4 6 6 6 16 16 16 3 3 4 4 16 16 2 2 2 6 6 6 12 12 12 2 2 5 5 12 12 3 3 5 5 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 20 20 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 6 8 11 6 8 11 7 9 17 7 9 17 6 7 18 6 7 18 8 9 19 8 9 19 21 22 21 22 21 22 21 22 3 7 18 3 7 18 3 7 18 3 9 19 3 9 19 3 9 19 7 10 13 7 10 13 7 10 13 9 10 12 9 10 12 9 10 12 2 6 18 2 6 18 2 6 18 2 8 19 2 8 19 2 8 19 6 10 16 6 10 16 6 10 16 8 10 15 8 10 15 8 10 15 8 10 13 8 10 13 8 10 13 9 10 16 9 10 16 9 10 16 6 10 12 6 10 12 6 10 12 7 10 15 7 10 15 7 10 15 3 9 16 3 9 16 3 9 16 5 9 12 5 9 12 5 9 12 9 14 9 14 9 14 5 8 15 5 8 15 5 8 15 8 14 8 14 8 14 3 7 15 3 7 15 3 7 15 7 14 7 14 7 14 6 14 6 14 6 -32.853 32.6521 -178.905 139.3467 -155.1482 -6.7053 33.5593 -33.5358 179.922 -139.6493 153.2557 6.7134 33.5362 -33.5588 -179.9247 -153.255 139.6499 -6.716 -32.6515 32.8537 178.9032 155.1486 -139.3462 6.7033 173.5962 -73.6083 -15.4202 97.3753 -97.3735 15.422 73.6104 -173.5941 -0.0001 58.609 -139.9511 -58.561 0.0481 161.4879 146.5869 -154.804 6.6359 0.0001 -57.2483 146.1296 57.2495 0.0012 -156.6209 -146.1306 156.621 -0.0011 20.1392 78.9804 -134.0859 -37.6595 21.1817 168.1153 163.5293 -137.6295 9.3041 -19.8125 -78.6684 134.937 38.1143 -20.7416 -167.1363 -165.29 135.8541 -10.5406 0.0001 -59.7354 139.461 59.7366 0.0012 -160.8025 -139.4624 160.8022 -0.0014 -0.0001 58.5622 -146.5876 -58.6076 -0.0453 154.8049 139.9496 -161.4882 -6.6379 -20.2607 -79.0615 133.3198 38.2123 -20.5884 -168.2072 -160.2615 140.9378 -6.681 20.4556 79.0838 -134.3706 -38.3256 20.3026 166.8482 160.6163 -140.7555 5.79 -20.4575 -79.0857 134.3697 38.3237 -20.3045 -166.8491 -160.6148 140.757 -5.7875 20.2585 79.059 -133.3208 -38.2148 20.5857 168.2059 160.2627 -140.9367 6.6834 19.8105 78.6666 -134.938 -38.1163 20.7397 167.1351 165.2904 -135.8535 10.5418 -20.1416 -78.9825 134.085 37.6571 -21.1837 -168.1163 -163.5291 137.6301 -9.3025 -0.0151 57.8901 -148.9203 -58.1006 -0.1954 152.9942 150.2858 -151.809 1.3806 0.2868 -58.5811 150.8073 59.0624 0.1944 -150.4172 -150.005 151.1271 0.5155 -33.9659 146.3409 32.3495 -147.3437 178.9858 -0.7074 0.0178 58.102 -150.2846 -57.8888 0.1954 151.8088 148.9215 -152.9943 -1.3809 32.7869 -147.2135 -32.7856 147.2141 -180.0 -0.0004 -0.2845 -59.0612 150.006 58.5822 -0.1944 -151.1272 -150.8062 150.4171 -0.5157 33.3833 -146.6163 -33.3834 146.617 -180.0003 0.0001 -32.3491 147.3441 33.9663 -146.3405 -178.9862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2QZVPP (5D, 7F) 1798 A 1425 A 1425 2708 1798 143 143 4556.1747343829 22 22 22 1.00e+00 60 F 0.000000 1.649747 0.000000 1.657041 2.603543 0.000000 1.657040 1.842709 1.827159 0.000000 1.649746 1.851423 1.842711 2.603539 0.000000 2.841167 1.826503 2.821598 1.783332 2.860197 0.000000 2.855932 2.868372 1.800869 1.800841 2.868387 1.845546 0.000000 2.831313 1.811675 2.817198 2.817209 1.811651 1.854284 2.615630 0.000000 2.841169 2.860216 1.783312 2.821584 1.826525 2.616705 1.845555 1.854287 0.000000 3.590044 2.901047 2.861894 2.861894 2.901044 1.688982 1.681856 1.691306 1.688980 0.000000 3.260154 2.166388 4.656628 3.629491 3.649278 3.516631 4.947732 3.523222 4.955360 4.807473 0.000000 4.681070 3.443960 4.888001 4.888018 3.443932 3.662067 4.694754 2.164665 3.662071 3.333850 4.125614 0.000000 4.687578 3.462022 4.888256 3.424708 4.930878 2.165592 3.645917 3.674079 4.702500 3.342158 4.109165 4.728038 0.000000 5.734007 4.908162 4.873954 4.873953 4.908159 3.468330 3.459637 3.470822 3.468329 2.143980 6.542973 4.109414 4.124637 0.000000 4.687582 4.930904 3.424688 4.888241 3.462054 4.702503 3.645935 3.674081 2.165595 3.342159 6.921123 4.728038 6.658650 4.124638 0.000000 4.690019 4.931915 3.436086 3.436055 4.931936 3.661031 2.165591 4.710311 3.661034 3.354888 6.891623 6.662647 4.691608 4.148155 4.691626 0.000000 3.178772 4.613463 2.182935 3.600473 3.602357 4.931787 3.560651 4.930594 3.547049 4.842310 6.438800 6.883850 6.875511 6.615072 4.170835 4.180160 0.000000 3.178771 3.602321 3.600508 2.182938 4.613462 3.547054 3.560645 4.930596 4.931788 4.842314 4.534048 6.883851 4.170832 6.615075 6.875518 4.180153 4.486922 0.000000 3.260152 3.649300 3.629470 4.656625 2.166392 4.955350 4.947747 3.523211 3.516645 4.807472 4.658073 4.125593 6.921106 6.542975 4.109191 6.891643 4.534075 6.438798 0.000000 1.502418 2.890199 2.774664 2.774662 2.890201 4.222253 4.171787 4.278187 4.222253 5.081827 3.744578 5.949176 5.833597 7.224793 5.833600 5.711800 3.349289 3.349289 3.744575 0.000000 2.010992 3.609994 2.721668 3.210607 3.176951 4.758649 4.323436 4.744637 4.300093 5.383760 4.699146 6.493159 6.505736 7.495981 5.635090 5.650436 2.626311 3.744377 3.832418 0.990064 0.000000 2.010989 3.176933 3.210619 2.721666 3.609991 4.300090 4.323432 4.744635 4.758648 5.383758 3.832406 6.493156 5.635083 7.495979 6.505740 5.650433 3.744379 2.626308 4.699140 0.990064 1.587472 0.000000 B10H2I9O(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1266.2496299999998 AuxInfo=1/0/N:10,1,6,7,8,9,4,2,3,5,14,13,16,12,15,18,11,17,19,20/E:(3,4,5,6)(7,8,9,10)(12,13,14,15)(16,17,18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.3/rA:22B5B6B6B6B6B6B6B6B6B5IIIIIIIIIO3HH/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s2;s8;s6;s10;s9;s7;s3;s4;s5;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.0480836 0.0479220 0.0457287 1 -3005.98438595 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.66D-13 1.45D-09 XBig12= 6.00D+02 5.52D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.66D-13 1.45D-09 XBig12= 1.27D+02 1.50D+00. 66 vectors produced by pass 2 Test12= 2.66D-13 1.45D-09 XBig12= 4.01D+00 1.55D-01. 66 vectors produced by pass 3 Test12= 2.66D-13 1.45D-09 XBig12= 1.37D-01 3.27D-02. 66 vectors produced by pass 4 Test12= 2.66D-13 1.45D-09 XBig12= 1.66D-03 4.34D-03. 66 vectors produced by pass 5 Test12= 2.66D-13 1.45D-09 XBig12= 2.68D-05 4.47D-04. 66 vectors produced by pass 6 Test12= 2.66D-13 1.45D-09 XBig12= 1.75D-07 5.30D-05. 57 vectors produced by pass 7 Test12= 2.66D-13 1.45D-09 XBig12= 7.19D-10 2.43D-06. 5 vectors produced by pass 8 Test12= 2.66D-13 1.45D-09 XBig12= 3.05D-12 1.24D-07. 3 vectors produced by pass 9 Test12= 2.66D-13 1.45D-09 XBig12= 1.03D-14 6.80D-09. 2 vectors produced by pass 10 Test12= 2.66D-13 1.45D-09 XBig12= 7.29D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 529 with 69 vectors. Isotropic polarizability for W= 0.000000 443.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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4.81575 4.81641 4.82127 4.83412 4.83561 4.84885 4.86474 4.87808 4.88556 4.90343 4.90602 4.91883 4.92606 4.95775 4.96305 4.98635 4.98948 4.99467 5.02296 5.04853 5.06490 5.08903 5.09949 5.09998 5.11707 5.12583 5.13984 5.15559 5.16083 5.16480 5.16950 5.20869 5.21886 5.22082 5.22200 5.22643 5.23705 5.24630 5.25545 5.29995 5.30925 5.32776 5.34745 5.35350 5.37259 5.40831 5.41322 5.42015 5.42181 5.42265 5.42701 5.42807 5.45279 5.46651 5.48067 5.49436 5.50124 5.51845 5.52534 5.53552 5.54232 5.55059 5.56128 5.56652 5.57629 5.59022 5.60580 5.62188 5.63619 5.63642 5.64556 5.64953 5.65451 5.67174 5.70998 5.71038 5.73528 5.74868 5.75929 5.76478 5.76579 5.80182 5.81948 5.82604 5.83301 5.84903 5.85159 5.87144 5.88121 5.88210 5.89318 5.93116 5.93693 5.96976 5.99303 6.00207 6.00436 6.02561 6.04610 6.04850 6.07110 6.09213 6.10070 6.10941 6.13757 6.13852 6.15163 6.16435 6.16495 6.17980 6.20998 6.22276 6.26402 6.27607 6.28273 6.32060 6.32082 6.33899 6.36180 6.37641 6.38894 6.41527 6.41980 6.44652 6.49398 6.49509 6.55906 6.66506 6.67165 6.67887 6.72713 6.77206 6.80362 6.86869 6.96812 7.16459 7.19884 7.30033 7.32277 7.33259 7.39452 7.40914 7.41315 7.43530 7.46502 7.46770 7.48846 7.54837 7.55257 7.58366 7.60516 7.69157 7.71681 7.74396 7.90851 8.13249 8.23914 8.30385 8.35934 8.37447 8.38561 8.56011 8.61361 8.72453 8.82865 8.88202 9.01167 9.05674 9.13149 9.92982 10.17135 10.38038 10.51018 10.72965 10.80354 11.11728 11.34178 11.51083 11.51417 11.52371 11.52387 11.52635 11.53067 11.53662 11.53733 11.53764 11.54171 11.54296 11.54378 11.54544 11.54699 11.54970 11.55864 11.56365 11.56452 11.57195 11.59957 11.60544 11.60694 11.61076 11.61505 11.61528 11.61948 11.62033 11.62118 11.62550 11.63237 11.63495 11.63549 11.63934 11.64110 11.64249 11.64580 11.65818 11.66834 11.68809 11.70799 11.71091 11.72045 11.72402 11.72511 11.73426 11.73434 11.73579 11.74306 11.74777 11.74956 11.75566 11.75595 11.76089 11.77204 11.77678 11.77680 11.82514 11.85050 11.90233 11.90699 11.91117 11.93071 11.94743 11.95487 11.96744 11.98615 11.99256 12.16309 12.20819 12.33852 12.69804 12.76341 13.24825 13.61035 13.80923 13.90305 14.90762 14.99960 15.03629 15.07097 15.10745 15.10933 15.13041 15.13452 15.25507 15.28777 16.32869 16.49404 20.32650 20.50762 20.58071 20.58421 20.59426 20.60402 20.64034 20.65845 20.72772 20.84293 39.74084 39.74610 39.75530 39.75547 39.75969 39.76333 39.76482 39.76996 39.77085 39.77159 39.77402 39.77569 39.78134 39.78248 39.79024 39.79091 39.80409 39.80642 39.89967 39.93325 39.93358 39.94701 39.98773 39.99024 40.00637 40.00808 40.01770 48.99918 79.46309 79.55431 79.57412 79.63149 79.63347 79.65025 79.65471 79.81581 79.85145 103.25669 103.34372 103.45343 103.46605 103.48467 103.49648 103.52244 103.55678 103.60477 103.73769 254.15512 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B B B B B B B B B B I I I I I I I I I O H H -0.376199 0.249095 0.116671 0.116654 0.249083 0.270760 0.292475 0.209244 0.270768 0.265938 -0.293845 -0.335937 -0.338046 -0.208813 -0.338047 -0.342680 -0.303398 -0.303397 -0.293846 -0.409590 0.251554 0.251555 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B B B B B B B B B B I I I I I I I I I O -0.376199 0.249095 0.116671 0.116654 0.249083 0.270760 0.292475 0.209244 0.270768 0.265938 -0.293845 -0.335937 -0.338046 -0.208813 -0.338047 -0.342680 -0.303398 -0.303397 -0.293846 0.093519 -1.00000 447.191 0.000 446.115 -0.000 0.839 435.744 804.109 0.000 801.182 -0.001 7.222 781.729 -2.6553 0.0001 0.0002 0.0003 0.6357 0.7022 41.1891 42.7111 43.8967 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.1891 42.7111 43.8966 47.0076 48.3692 51.9690 52.9518 57.5052 59.9479 61.4359 62.1854 63.0585 70.9760 71.7275 83.4467 137.3857 137.4570 144.3926 148.7243 149.0912 149.0989 171.7927 173.3402 288.9809 332.6843 358.6656 370.2050 370.3048 387.5976 388.6124 410.4515 516.4785 525.7576 529.2637 540.6198 542.2781 605.5197 615.9787 649.0037 672.2757 682.4054 689.8997 746.4671 838.4095 840.5156 844.7233 856.9994 863.4816 903.6792 923.1146 929.1187 935.8023 956.9451 1021.4575 1069.9867 1131.2921 1221.1167 1622.4643 3324.6515 3324.7131 118.7009 114.4830 116.4130 126.0501 117.9490 121.3065 120.4629 104.8455 114.5542 116.7703 121.9158 109.6428 71.6701 75.5739 51.5015 100.5710 102.7603 107.2912 111.2209 105.4703 103.4501 5.4180 5.3129 10.4592 1.0604 10.4608 12.3576 12.1764 6.5085 8.3915 10.5718 8.5273 10.9904 10.9982 8.2361 9.3800 10.9064 10.5841 10.9118 10.8943 9.7942 9.9475 10.9788 10.6758 10.9827 11.0409 10.9637 10.9925 1.6155 8.4968 8.4518 8.7080 3.0539 4.7790 10.9727 1.6998 9.8501 1.0725 1.0853 1.0442 0.1187 0.1230 0.1322 0.1641 0.1626 0.1930 0.1990 0.2043 0.2426 0.2597 0.2778 0.2569 0.2127 0.2291 0.2113 1.1184 1.1440 1.3180 1.4494 1.3813 1.3550 0.0942 0.0941 0.5146 0.0691 0.7929 0.9979 0.9838 0.5761 0.7467 1.0494 1.3402 1.7899 1.8152 1.4183 1.6252 2.3561 2.3661 2.7079 2.9010 2.6872 2.7896 3.6044 4.4214 4.5714 4.6418 4.7442 4.8289 0.7773 4.2660 4.2988 4.4930 1.6477 2.9378 7.4015 1.2817 8.6537 1.6634 7.0680 6.8005 0.0086 0.0036 0.0005 0.0089 0.0424 0.0270 0.0178 0.0001 0.0039 0.0033 0.0046 0.0187 0.0663 0.1718 0.1129 0.0281 0.0506 0.0142 0.0272 0.0544 0.0171 8.7290 18.0401 7.3117 6.7719 0.1594 7.8920 7.8507 3.0001 8.6170 0.7986 9.5566 0.3587 0.0205 0.0023 11.5900 0.3541 0.3843 0.4766 0.5950 7.1431 0.9745 0.9626 53.0434 35.8571 3.9741 39.7383 43.7109 297.8159 12.0948 102.2451 52.5281 18.1961 44.5303 109.0741 1.1309 27.9908 46.1227 366.8487 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