Gaussian 16 GINC-POLARIS02 SI091KUNI B10Cl9 meta N2 AS64L-G16RevC.01 31-Mar-2020 Gaussian 16 3-Jul-2019 AS64L-G16RevC.01 21 21 109 109 1314 (5D, 7F) def2QZVPP 57 57 C1[X(B10Cl9N2)] C1[X(B10Cl9N2)] RB3LYP def2QZVPP FOpt # opt=(tight,calcFC) freq=noraman b3lyp pop=npa def2qzvpp empiricaldispersion=gd3bj temperature=0 455.20039999999995 -1 1 AuxInfo=1/0/N:1,10,2,5,8,4,3,6,9,7,16,11,19,15,13,18,17,12,14,20,21/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.1,21.2/rA:21B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClN1N2/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s10;s6;s8;s9;s5;s1;s3;s4;s2;;s7s20;/rC:;;;;;;;;;;;;;;;;;;;;; /nfs/cluster/easybuild/software/Gaussian/g16.c01-cuda-10.0/bin/g16 /nfs/cluster/easybuild/software/Gaussian/g16.c01-cuda-10.0/bin/l1.exe "/scratch_zfsvol/tmp/g16/si091kuni/B10Cl9_meta_N2_b3lyp_def2qzvpp/Gau-65140.inp" -scrdir="/scratch_zfsvol/tmp/g16/si091kuni/B10Cl9_meta_N2_b3lyp_def2qzvpp/" NPROC=64 MEM=128GB CHK=/nfs/user/si091kuni/g16/chk/B10Cl9_meta_N2_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 B10Cl9 meta N2 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 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 2 3 4 5 16 4 5 6 8 19 4 5 7 9 17 6 7 18 8 9 15 7 8 10 12 9 10 21 9 10 13 10 14 11 21 1.6812 1.6812 1.6812 1.6812 1.7957 1.8398 1.8398 1.8236 1.8236 1.8086 1.8398 1.8398 1.8236 1.8236 1.8086 1.8236 1.8236 1.8086 1.8236 1.8236 1.8086 1.8398 1.8398 1.6812 1.8086 1.8398 1.6812 1.6289 1.8398 1.6812 1.8086 1.6812 1.8086 1.7957 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 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 3 16 16 5 16 16 6 8 19 5 8 19 6 19 19 19 7 9 17 5 9 17 7 17 17 17 6 7 18 3 7 18 6 18 18 18 8 9 15 3 9 15 8 15 15 15 7 10 12 8 10 12 8 12 12 12 6 10 21 9 10 21 9 21 21 21 9 10 13 6 10 13 9 13 13 13 8 10 14 7 10 14 8 14 14 14 9 11 8 11 11 11 101.3939 129.303 129.303 101.3939 129.303 129.303 111.6534 111.6534 120.0621 90.0 102.0605 131.4329 102.0605 131.4329 119.3922 119.3922 111.6534 111.6534 120.0621 90.0 102.0605 131.4329 102.0605 131.4329 119.3922 119.3922 111.6534 111.6534 120.0621 90.0 102.0605 131.4329 102.0605 131.4329 119.3922 119.3922 111.6534 111.6534 120.0621 90.0 102.0605 131.4329 102.0605 131.4329 119.3922 119.3922 102.0604 111.6534 119.3922 102.0604 111.6534 119.3922 90.0 131.4329 131.4329 120.0621 102.0604 111.6534 119.6114 102.0604 111.6534 124.5041 90.0 134.0282 126.4123 116.6211 102.0604 111.6534 119.3922 102.0604 111.6534 119.3922 90.0 131.4329 131.4329 120.0621 102.0604 111.6534 119.3922 102.0604 111.6534 119.3922 90.0 131.4329 131.4329 120.0621 101.3939 129.303 101.3939 129.303 129.303 129.303 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A93 A94 7 7 21 21 20 20 17 17 -1 -2 181.2477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.489 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 3 3 3 16 16 16 2 2 2 16 16 16 5 5 5 16 16 16 4 4 4 16 16 16 5 5 5 8 8 8 19 19 19 4 4 4 6 6 6 19 19 19 1 1 1 5 5 5 19 19 19 1 1 1 4 4 4 19 19 19 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 15 15 15 1 1 1 2 2 2 15 15 15 2 2 2 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 2 2 4 4 12 12 4 4 4 6 6 6 21 21 21 3 3 4 4 21 21 2 2 2 6 6 6 13 13 13 2 2 5 5 13 13 3 3 5 5 14 14 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 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 19 6 8 19 7 9 17 7 9 17 6 7 18 6 7 18 8 9 15 8 9 15 3 7 18 3 7 18 3 7 18 3 9 15 3 9 15 3 9 15 7 10 12 7 10 12 7 10 12 9 10 13 9 10 13 9 10 13 2 6 18 2 6 18 2 6 18 2 8 15 2 8 15 2 8 15 6 10 21 6 10 21 6 10 21 8 10 14 8 10 14 8 10 14 8 10 12 8 10 12 8 10 12 9 10 21 9 10 21 9 10 21 6 10 13 6 10 13 6 10 13 7 10 14 7 10 14 7 10 14 3 9 21 3 9 21 3 9 21 5 9 13 5 9 13 5 9 13 9 11 9 11 9 11 5 8 14 5 8 14 5 8 14 8 11 8 11 8 11 3 7 14 3 7 14 3 7 14 7 11 7 11 7 11 6 11 6 11 6 11 -32.87 32.87 180.0 147.13 -147.13 0.0 32.87 -32.87 180.0 -147.13 147.13 0.0 32.87 -32.87 180.0 -147.13 147.13 0.0 -32.87 32.87 180.0 147.13 -147.13 0.0 0.0 58.9477 -151.9624 -58.9477 0.0 149.0899 151.9624 -149.0899 0.0 0.0 -58.9477 151.9624 58.9477 0.0 -149.0899 -151.9624 149.0899 0.0 20.5815 79.4388 -133.1851 -38.2759 20.5815 167.9575 167.9575 -133.1851 14.191 -20.5815 -79.4388 133.1851 38.2759 -20.5815 -167.9575 -167.9575 133.1851 -14.191 0.0 -58.9477 151.9624 58.9477 0.0 -149.0899 -151.9624 149.0899 0.0 0.0 58.9477 -151.9624 -58.9477 0.0 149.0899 151.9624 -149.0899 0.0 -20.5815 -79.4388 139.2852 38.2759 -20.5815 -161.8574 -167.9575 133.1851 -8.0909 20.5815 79.4388 -133.1851 -38.2759 20.5815 167.9575 167.9575 -133.1851 14.191 -20.5815 -79.4388 133.1851 38.2759 -20.5815 -167.9575 -167.9575 133.1851 -14.191 20.5815 79.4388 -131.4773 -38.2759 20.5815 169.6653 167.9575 -133.1851 15.8988 20.5815 79.4388 -133.1851 -38.2759 20.5815 167.9575 167.9575 -133.1851 14.191 -20.5815 -79.4388 133.1851 38.2759 -20.5815 -167.9575 -167.9575 133.1851 -14.191 0.0 58.9477 -155.4047 -58.9477 0.0 145.6476 149.0899 -151.9624 -6.3148 0.0 -58.9477 149.0899 58.9477 0.0 -151.9624 -149.0899 151.9624 0.0 -32.8699 147.1301 32.8699 -147.1301 180.0 0.0 0.0 58.9477 -149.0899 -58.9477 0.0 151.9624 151.3268 -149.7255 2.2369 32.8699 -147.1301 -32.8699 147.1301 175.3988 -4.6012 0.0 -58.9477 149.0899 58.9477 0.0 -151.9624 -149.0899 151.9624 0.0 32.8699 -147.1301 -32.8699 147.1301 180.0 0.0 -32.8699 147.1301 32.8699 -147.1301 180.0 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 1638 A 1314 A 2193 1638 3032.4697568538 21 1.00e+00 60 F Berny optimization. local minimum Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00592 0.00750 0.00799 0.00876 0.00886 0.00960 0.01017 0.01027 0.01159 0.01160 0.01204 0.01249 0.01273 0.01414 0.01452 0.01471 0.01526 0.01535 0.01573 0.01602 0.01682 0.01765 0.01986 0.02225 0.02252 0.02338 0.02407 0.03977 0.04080 0.04280 0.04378 0.04436 0.05098 0.05248 0.05570 0.05875 0.06252 0.06607 0.06994 0.08052 0.08159 0.08311 0.08672 0.08716 0.09942 0.10717 0.18721 0.18753 0.18877 0.18943 0.19109 0.19244 0.19857 0.20134 0.20406 0.22692 1.51704 -2.34478697e-12 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 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 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 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1.39224 -2.33251 -0.67954 0.36174 2.92018 2.92351 -2.31839 0.24005 -0.36509 -1.37273 2.28884 0.66454 -0.34310 -2.96471 -2.95148 2.32407 -0.29754 -0.00462 1.06286 -2.62300 -1.04134 0.02614 2.62347 2.57729 -2.63842 -0.04109 -0.00095 -1.02767 2.61386 1.00093 -0.02580 -2.66745 -2.63943 2.61703 -0.02463 -0.54455 2.64735 0.58881 -2.50248 3.10442 0.01314 0.00462 1.04134 -2.57729 -1.06286 -0.02614 2.63842 2.62300 -2.62347 0.04109 0.61682 -2.52477 -0.61682 2.52477 3.14159 0.00000 0.00095 -1.00093 2.63943 1.02767 0.02580 -2.61703 -2.61386 2.66745 0.02463 0.57384 -2.56775 -0.57384 2.56775 -3.14159 -0.00000 -0.58881 2.50247 0.54455 -2.64735 -3.10442 -0.01314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000021 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.794453e-12 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 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 2 3 4 5 16 4 5 6 8 19 4 5 7 9 17 6 7 18 8 9 15 7 8 10 12 9 10 21 9 10 13 10 14 11 21 1.6934 1.6777 1.6777 1.6934 1.7756 1.8299 1.8529 1.8188 1.837 1.7884 1.878 1.8299 1.8005 1.8517 1.7923 1.8517 1.8005 1.7923 1.837 1.8188 1.7884 1.8186 1.8411 1.7041 1.7864 1.8186 1.6766 1.4568 1.8411 1.6889 1.7818 1.7041 1.7864 1.7746 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 3 16 16 5 16 16 6 8 19 5 8 19 6 19 19 19 7 9 17 5 9 17 7 17 17 17 6 7 18 3 7 18 6 18 18 18 8 9 15 3 9 15 8 15 15 15 7 10 12 8 10 12 8 12 12 12 6 10 21 9 10 21 9 21 21 21 9 10 13 6 10 13 9 13 13 13 8 10 14 7 10 14 8 14 14 14 9 11 8 11 11 11 101.6363 129.6214 128.7403 101.6363 128.7403 129.6214 112.5817 111.7889 120.546 90.3925 102.9898 131.1218 102.4184 131.4883 118.3467 118.6718 109.1786 111.7021 122.7396 89.6076 101.7977 130.2695 99.4616 134.7289 118.3527 118.7625 111.7021 109.1787 122.7396 89.6075 99.4616 134.7289 101.7977 130.2695 118.7625 118.3527 111.7888 112.5817 120.546 90.3925 102.4184 131.4882 102.9898 131.1218 118.6717 118.3467 99.2046 111.8937 121.5701 101.9877 111.6812 118.3439 87.8577 131.2426 133.8012 119.3959 106.2117 115.6335 117.96 106.2117 115.6336 117.9599 92.8523 129.1436 129.1437 116.2016 102.1732 111.7218 120.304 102.1732 111.7218 120.304 91.3937 130.5807 130.5807 118.8652 101.9877 111.6813 118.3439 99.2046 111.8938 121.57 87.8577 131.2426 133.8012 119.3959 101.2776 129.3256 97.9516 129.4023 132.6461 129.3257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A93 7 21 20 17 -1 181.0576 -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 3 3 3 16 16 16 2 2 2 16 16 16 5 5 5 16 16 16 4 4 4 16 16 16 5 5 5 8 8 8 19 19 19 4 4 4 6 6 6 19 19 19 1 1 1 5 5 5 19 19 19 1 1 1 4 4 4 19 19 19 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 15 15 15 1 1 1 2 2 2 15 15 15 2 2 2 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 2 2 4 4 12 12 4 4 4 6 6 6 21 21 21 3 3 4 4 21 21 2 2 2 6 6 6 13 13 13 2 2 5 5 13 13 3 3 5 5 14 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 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 19 6 8 19 7 9 17 7 9 17 6 7 18 6 7 18 8 9 15 8 9 15 3 7 18 3 7 18 3 7 18 3 9 15 3 9 15 3 9 15 7 10 12 7 10 12 7 10 12 9 10 13 9 10 13 9 10 13 2 6 18 2 6 18 2 6 18 2 8 15 2 8 15 2 8 15 6 10 21 6 10 21 6 10 21 8 10 14 8 10 14 8 10 14 8 10 12 8 10 12 8 10 12 9 10 21 9 10 21 9 10 21 6 10 13 6 10 13 6 10 13 7 10 14 7 10 14 7 10 14 3 9 21 3 9 21 3 9 21 5 9 13 5 9 13 5 9 13 9 11 9 11 9 11 5 8 14 5 8 14 5 8 14 8 11 8 11 8 11 3 7 14 3 7 14 3 7 14 7 11 7 11 7 11 6 11 6 11 6 -33.6024 32.2842 178.9906 146.8734 -147.24 -0.5336 31.9762 -32.1541 177.2016 -148.4937 147.376 -3.2683 32.1542 -31.9762 -177.2015 -147.376 148.4937 3.2683 -32.2843 33.6024 -178.9905 147.24 -146.8734 0.5337 0.0 58.0039 -154.5639 -58.9362 -0.9323 146.4999 152.3014 -149.6947 -2.2625 0.0 -60.3285 152.1318 60.3285 0.0 -147.5398 -152.1317 147.5398 0.0 20.9183 78.6518 -131.1411 -38.0751 19.6584 169.8655 169.1073 -133.1592 17.0479 -20.1081 -79.7693 133.6429 38.9348 -20.7264 -167.3141 -167.5049 132.8339 -13.7538 0.0 -58.3694 156.4273 58.3694 0.0 -145.2033 -156.4273 145.2033 0.0 0.0 58.9362 -152.3014 -58.0039 0.9323 149.6947 154.564 -146.4999 2.2626 -20.1518 -82.1615 133.825 38.6395 -23.3701 -167.3836 -167.1178 130.8726 -13.1409 20.1909 78.9311 -136.5187 -37.6509 21.0893 165.6394 172.1315 -129.1282 15.4219 -20.1909 -78.9311 136.5187 37.6509 -21.0893 -165.6394 -172.1315 129.1283 -15.4219 20.1518 82.1614 -133.8252 -38.6395 23.3701 167.3835 167.1178 -130.8726 13.1408 20.1082 79.7694 -133.6429 -38.9348 20.7264 167.3142 167.5048 -132.8339 13.7538 -20.9183 -78.6517 131.1411 38.0751 -19.6583 -169.8655 -169.1074 133.1592 -17.048 -0.2649 60.8972 -150.2871 -59.6643 1.4978 150.3135 147.6677 -151.1703 -2.3545 -0.0543 -58.8813 149.763 57.3488 -1.4781 -152.8338 -151.2285 149.9446 -1.4111 -31.2004 151.682 33.7364 -143.3813 177.8704 0.7527 0.2649 59.6643 -147.6677 -60.8972 -1.4978 151.1702 150.2871 -150.3135 2.3545 35.3414 -144.6587 -35.3413 144.6587 180.0001 0.0 0.0543 -57.3489 151.2284 58.8813 1.4781 -149.9445 -149.763 152.8338 1.4111 32.8788 -147.1212 -32.8789 147.1212 -180.0001 0.0 -33.7364 143.3812 31.2004 -151.682 -177.8704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 455.20039999999995 AuxInfo=1/0/N:1,10,2,5,8,4,3,6,9,7,16,11,19,15,13,18,17,12,14,20,21/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.1,21.2/rA:21B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClN1N2/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s10;s6;s8;s9;s5;s1;s3;s4;s2;;s7s20;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.681194 0.000000 1.681194 2.601838 0.000000 1.681194 1.839777 1.839777 0.000000 1.681194 1.839777 1.839777 2.601838 0.000000 2.900770 1.823603 2.848216 1.823603 2.848216 0.000000 2.900770 2.848216 1.823603 1.823603 2.848216 1.839778 0.000000 2.900770 1.823603 2.848216 2.848216 1.823603 1.839778 2.601839 0.000000 2.900770 2.848216 1.823603 2.848216 1.823603 2.601839 1.839778 1.839778 0.000000 3.657602 2.900770 2.900770 2.900770 2.900770 1.681194 1.681194 1.681194 1.681194 0.000000 5.453271 4.577133 4.577133 4.577133 4.577133 3.142495 3.142495 3.142495 3.142495 1.795669 0.000000 4.403883 3.135898 4.566016 3.135898 4.566016 1.808583 3.325584 3.325584 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B B B B B B B B B B Cl Cl Cl Cl Cl Cl Cl Cl Cl N N 0.191665 0.160965 0.153484 0.135099 0.167651 0.207219 0.053124 0.201706 0.220794 0.022054 -0.258222 -0.300211 -0.292808 -0.303085 -0.307534 -0.263180 -0.305605 -0.305651 -0.305374 0.073203 0.054707 -1.00000 -2.9315 3.7245 3.0644 5.6441 -216.3758 -203.4479 -206.6374 -7.2868 -5.8327 8.3981 -7.5554 5.3725 2.1829 -7.2868 -5.8327 8.3981 -5.9812 15.5423 6.5525 -15.0711 8.7156 6.7026 -10.2607 12.2762 14.6064 -13.5496 -4203.5226 -3398.1050 -3368.1685 -24.6591 -15.4895 -31.8971 34.0041 -18.8697 26.1414 -1235.4128 -1233.5356 -1112.8789 17.8367 -22.3476 -19.7115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 455.20039999999995 AuxInfo=1/0/N:1,10,2,5,8,4,3,6,9,7,16,11,19,15,13,18,17,12,14,20,21/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.1,21.2/rA:21B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClN1N2/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s10;s6;s8;s9;s5;s1;s3;s4;s2;;s7s20;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.693393 0.000000 1.677679 2.613088 0.000000 1.677680 1.829916 1.877956 0.000000 1.693393 1.852887 1.829915 2.613088 0.000000 2.922482 1.818778 2.894388 1.851703 2.861917 0.000000 2.835663 2.770116 1.800483 1.800482 2.770116 1.818625 0.000000 2.924319 1.837029 2.869581 2.869581 1.837030 1.841070 2.539018 0.000000 2.922482 2.861916 1.851703 2.894388 1.818777 2.635140 1.818627 1.841070 0.000000 3.689156 2.919500 2.943543 2.943543 2.919500 1.704129 1.676572 1.688879 1.704129 0.000000 5.461887 4.594598 4.580116 4.580115 4.594598 3.144280 3.120498 3.172167 3.144280 1.774646 0.000000 4.413822 3.146615 4.578284 3.124247 4.577275 1.786395 3.283613 3.336704 4.348180 3.013926 3.710203 0.000000 4.415752 3.138912 4.561171 4.561171 3.138913 3.291249 4.255339 1.781804 3.291249 2.988741 3.759975 4.237242 0.000000 4.413821 4.577274 3.124247 4.578284 3.146614 4.348180 3.283615 3.336704 1.786395 3.013926 3.710203 5.963806 4.237242 0.000000 3.023965 3.319957 3.294182 4.333724 1.788419 4.552132 4.472613 3.118607 3.097616 4.392579 5.854871 6.194985 3.613512 3.632647 0.000000 1.775550 3.139264 3.113745 3.113745 3.139264 4.577864 4.500231 4.583336 4.577863 5.464704 7.237159 5.847116 5.857354 5.847116 3.738619 0.000000 3.046206 4.353169 1.792305 3.330219 3.343237 4.570496 3.085304 4.572325 3.136089 4.392817 5.775956 6.155121 6.192259 3.587119 4.268385 3.761026 0.000000 3.046207 3.343239 3.330220 1.792305 4.353169 3.136089 3.085303 4.572325 4.570496 4.392817 5.775956 3.587119 6.192259 6.155121 5.994341 3.761026 4.194988 0.000000 3.023965 1.788420 4.333724 3.294182 3.319958 3.097617 4.472613 3.118607 4.552132 4.392579 5.854871 3.632648 3.613511 6.194985 4.222423 3.738619 5.994341 4.268385 0.000000 5.027678 5.218735 3.763710 3.763707 5.218736 3.960490 2.556611 4.991420 3.960494 3.612258 4.017135 4.648358 6.571410 4.648365 6.810813 6.390617 3.949789 3.949783 6.810810 0.000000 4.024880 4.147237 2.797085 2.797082 4.147238 2.962214 1.456825 3.924167 2.962217 2.662723 3.446881 3.922083 5.555571 3.922088 5.780407 5.501640 3.363157 3.363153 5.780405 1.099986 0.000000 B10Cl9N2(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 0 455.20039999999995 AuxInfo=1/0/N:1,10,2,5,8,4,3,6,9,7,16,11,19,15,13,18,17,12,14,20,21/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.1,21.2/rA:21B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClN1N2/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s10;s6;s8;s9;s5;s1;s3;s4;s2;;s7s20;/rC:;;;;;;;;;;;;;;;;;;;;; 0.1936103 0.1763030 0.1747574 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 1.99D-13 1.52D-09 XBig12= 2.18D-01 1.97D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.99D-13 1.52D-09 XBig12= 4.16D-02 5.37D-02. 60 vectors produced by pass 2 Test12= 1.99D-13 1.52D-09 XBig12= 1.86D-03 6.82D-03. 60 vectors produced by pass 3 Test12= 1.99D-13 1.52D-09 XBig12= 7.87D-05 1.35D-03. 60 vectors produced by pass 4 Test12= 1.99D-13 1.52D-09 XBig12= 8.51D-07 9.48D-05. 60 vectors produced by pass 5 Test12= 1.99D-13 1.52D-09 XBig12= 6.50D-09 1.07D-05. 60 vectors produced by pass 6 Test12= 1.99D-13 1.52D-09 XBig12= 2.81D-11 5.94D-07. 32 vectors produced by pass 7 Test12= 1.99D-13 1.52D-09 XBig12= 9.72D-14 2.38D-08. 1 vectors produced by pass 8 Test12= 1.99D-13 1.52D-09 XBig12= 3.76D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 453 with 66 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 5 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 17 7 7 0.000572995 -0.000868426 0.007276336 0.001016611 0.005090644 0.003123696 -0.001396013 -0.011457518 0.003564498 0.012824714 0.000243708 0.003949432 -0.005628779 -0.001158228 0.003081139 0.011224285 0.011072170 -0.005420804 -0.002578273 -0.008889423 -0.004523568 -0.004863975 0.004128793 0.000123575 -0.010183613 -0.008320776 -0.003809903 0.003295554 -0.004028169 -0.017543852 0.000776798 -0.000884224 0.004608802 -0.003882313 -0.005420775 0.002172448 0.007645425 -0.007465440 0.001635315 0.005528038 0.003454788 0.001961611 0.007528108 -0.000725488 -0.003898559 0.000937820 -0.000915248 -0.008247177 0.001434989 0.002887753 -0.003078608 -0.002907322 -0.001455325 -0.003022297 0.000982739 -0.007676042 -0.004050531 0.001840172 -0.005035788 -0.004456441 -0.024167960 0.037423014 0.026554887 0.037423014 0.008579976 4 -4501.05167346 PT4052063.500S Wed Apr 1 08:40:32 2020 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 21 B B B B B B B B B B Cl Cl Cl Cl Cl Cl Cl Cl Cl N N 0.191665 0.160965 0.153484 0.135099 0.167651 0.207219 0.053124 0.201706 0.220794 0.022054 -0.258222 -0.300211 -0.292808 -0.303085 -0.307534 -0.263180 -0.305605 -0.305651 -0.305374 0.073203 0.054707 -1.00000 -101.41949 -101.41806 -101.41806 -101.41353 -101.41353 -101.40811 -101.40243 -101.40243 -101.40165 -14.42424 -14.40081 -9.35205 -9.35078 -9.35078 -9.34625 -9.34625 -9.34088 -9.33516 -9.33516 -9.33425 -7.11209 -7.11081 -7.11081 -7.10650 -7.10638 -7.10638 -7.10627 -7.10537 -7.10537 -7.10482 -7.10482 -7.10094 -7.10086 -7.10086 -7.10019 -7.10019 -7.09540 -7.09530 -7.09530 -7.09494 -7.09429 -7.08968 -7.08968 -7.08917 -7.08917 -7.08860 -7.08857 -6.71078 -6.70054 -6.70051 -6.70038 -6.70027 -6.69645 -6.68864 -6.68848 -6.67214 -6.65221 -1.11283 -0.75832 -0.73378 -0.73295 -0.72647 -0.72257 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0.94294 0.95736 0.96649 0.97454 0.97725 0.97926 0.98726 0.99547 0.99635 1.00013 1.00748 1.02080 1.02868 1.03471 1.05351 1.06526 1.06568 1.07526 1.08196 1.08801 1.08930 1.09509 1.10340 1.10664 1.10857 1.11877 1.11983 1.12842 1.14123 1.14779 1.16176 1.16649 1.16998 1.17097 1.17426 1.17711 1.18929 1.19125 1.19452 1.20408 1.21171 1.21414 1.21632 1.22175 1.22684 1.23012 1.23027 1.23489 1.24392 1.25103 1.25935 1.26482 1.26803 1.26977 1.27549 1.27703 1.28153 1.28291 1.29067 1.29473 1.29859 1.30143 1.30175 1.30665 1.30779 1.30980 1.31217 1.31999 1.32090 1.32763 1.33079 1.33669 1.34064 1.34218 1.34709 1.35113 1.35248 1.35705 1.35740 1.35804 1.36835 1.36961 1.37383 1.37777 1.37858 1.38605 1.39233 1.39421 1.40233 1.40685 1.40739 1.41294 1.41364 1.41936 1.42100 1.42613 1.42698 1.43462 1.44268 1.44331 1.44888 1.44947 1.45933 1.46429 1.46675 1.46719 1.47221 1.48174 1.48612 1.48650 1.49021 1.49523 1.49586 1.49870 1.50747 1.51228 1.51466 1.51729 1.51791 1.52265 1.52420 1.53022 1.53100 1.53582 1.53680 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3.39682 3.40193 3.40226 3.41081 3.42095 3.42362 3.42921 3.43241 3.43582 3.44981 3.45123 3.45554 3.46413 3.46509 3.46604 3.47196 3.47275 3.48745 3.49097 3.49559 3.49602 3.49795 3.50349 3.51435 3.51658 3.52138 3.52162 3.52836 3.52980 3.53426 3.53659 3.54226 3.54549 3.54815 3.55943 3.55943 3.56781 3.57252 3.57997 3.58120 3.58728 3.59443 3.60110 3.60581 3.60705 3.61086 3.61677 3.61973 3.63035 3.63711 3.64303 3.64886 3.65640 3.66259 3.66710 3.66889 3.67108 3.68051 3.68081 3.68414 3.68614 3.68786 3.69124 3.69897 3.70383 3.70640 3.70745 3.70881 3.71477 3.71695 3.71846 3.72048 3.72131 3.72601 3.73098 3.73117 3.73732 3.73818 3.74017 3.74389 3.74668 3.74716 3.74804 3.75329 3.76439 3.76826 3.76953 3.77532 3.77750 3.78163 3.78469 3.78493 3.78959 3.79296 3.79699 3.80005 3.80715 3.80916 3.81964 3.82365 3.82805 3.83163 3.83201 3.84109 3.85071 3.85252 3.86814 3.86966 3.87262 3.87498 3.88110 3.88453 3.88601 3.88944 3.89305 3.90073 3.90492 3.91481 3.91500 3.91917 3.92747 3.92755 3.92970 3.93790 3.94701 3.95277 3.95505 3.96150 3.96201 3.97282 3.98892 3.99163 3.99340 3.99685 3.99992 4.00494 4.01371 4.01776 4.01935 4.03046 4.03171 4.03289 4.03725 4.04232 4.05082 4.05785 4.06272 4.06755 4.06905 4.08608 4.08643 4.09240 4.09548 4.09763 4.10215 4.10745 4.11055 4.11996 4.12629 4.12792 4.14139 4.14473 4.14665 4.15584 4.16200 4.16396 4.17367 4.18025 4.18043 4.18914 4.20064 4.20640 4.20912 4.21003 4.21270 4.21634 4.21801 4.22177 4.23515 4.23671 4.24154 4.24408 4.24791 4.24877 4.25923 4.26066 4.26484 4.26824 4.27058 4.27804 4.28040 4.28799 4.28914 4.29018 4.29210 4.29435 4.29835 4.30622 4.31189 4.31722 4.31961 4.32223 4.32799 4.33452 4.33611 4.34033 4.35227 4.35346 4.35546 4.37251 4.37725 4.37814 4.38780 4.38975 4.39655 4.40319 4.40896 4.41479 4.42788 4.43105 4.43545 4.44024 4.45404 4.47907 4.48564 4.48695 4.50499 4.50685 4.51905 4.52014 4.52872 4.53203 4.53493 4.54829 4.55309 4.56176 4.56526 4.56719 4.57175 4.57478 4.58114 4.58620 4.59009 4.59104 4.59862 4.59908 4.61334 4.62019 4.62296 4.63131 4.63159 4.64453 4.64955 4.66132 4.66134 4.66480 4.66934 4.67038 4.68448 4.69896 4.70402 4.70636 4.73562 4.74416 4.74611 4.75714 4.76352 4.77419 4.78162 4.78687 4.79362 4.79799 4.80881 4.81048 4.81703 4.82410 4.83172 4.83530 4.84380 4.84653 4.86076 4.86811 4.87413 4.88367 4.89807 4.89843 4.90057 4.90675 4.90687 4.92453 4.93132 4.93453 4.94880 4.98774 4.99470 4.99561 4.99859 5.01053 5.01912 5.03686 5.04834 5.05286 5.06212 5.06263 5.07949 5.08080 5.08682 5.10861 5.11745 5.11751 5.12929 5.13419 5.13817 5.14828 5.15348 5.16455 5.16683 5.16964 5.17891 5.18276 5.19743 5.20912 5.23457 5.23520 5.24914 5.26126 5.26431 5.28974 5.29216 5.29378 5.31336 5.32119 5.33575 5.33847 5.33864 5.34423 5.34632 5.35812 5.36553 5.37226 5.38669 5.39631 5.40666 5.41103 5.42924 5.44067 5.44124 5.44234 5.45645 5.46201 5.46889 5.47698 5.49536 5.50506 5.50670 5.50943 5.53461 5.54494 5.54881 5.55624 5.56406 5.56882 5.58985 5.60490 5.62880 5.64057 5.64393 5.64900 5.65072 5.69740 5.69847 5.70171 5.70715 5.71299 5.73683 5.74273 5.76781 5.77245 5.79125 5.79360 5.81105 5.81250 5.81472 5.82266 5.83031 5.84572 5.84743 5.86089 5.86859 5.87313 5.89060 5.92022 5.92850 5.93046 5.95764 5.96144 5.99521 6.02950 6.02969 6.03309 6.04915 6.05150 6.07824 6.08187 6.08441 6.12836 6.15354 6.15711 6.18823 6.19181 6.21907 6.25257 6.27586 6.28664 6.30192 6.30257 6.31826 6.33844 6.34957 6.36195 6.36737 6.37207 6.40409 6.42038 6.44199 6.45569 6.47159 6.55428 6.58111 6.58715 6.58795 6.60287 6.63457 6.64174 6.64381 6.65708 6.70926 6.71342 6.75341 6.76319 6.76421 6.78337 6.84401 6.85733 6.90971 6.97687 6.97872 6.98374 7.04182 7.08812 7.12579 7.15932 7.16909 7.34652 7.41293 7.45269 7.47510 7.54468 7.56657 7.59235 7.65970 7.75856 7.77713 7.81417 7.83439 7.83741 7.88929 7.90750 8.03854 8.05569 8.11286 8.33615 8.33656 8.47486 8.48534 8.60140 8.60664 8.73000 8.73035 8.99362 9.08448 9.12318 9.12471 9.13857 9.16198 9.17360 9.19222 9.20053 9.20210 9.24322 9.25413 9.26640 9.28146 9.32296 9.35766 9.37683 10.06015 10.06252 10.11890 10.16579 10.37255 10.41164 10.41967 10.63350 10.82843 10.84074 10.84390 10.84496 10.84773 10.84891 10.85671 10.85794 10.86592 10.87359 10.87624 10.88300 10.88346 10.88879 10.88905 10.89731 10.89961 10.90683 10.95613 11.09002 11.10848 11.12392 11.12750 11.13841 11.14528 11.15423 11.15989 11.16981 11.19221 11.21607 11.23238 11.23915 11.25822 11.27288 11.27401 11.30204 11.30795 11.49679 11.52436 11.57892 11.57959 11.59941 11.60340 11.62406 11.63325 11.64883 12.68592 12.76383 12.78070 15.23938 20.41395 20.47553 20.60589 20.62961 20.65330 20.67601 20.70224 20.76261 20.84663 21.12286 29.31751 29.34117 29.40255 29.40689 29.45895 29.46951 29.52914 29.54775 29.56216 37.37133 38.79454 41.84460 41.84535 41.84602 41.84703 41.85431 41.85733 41.85881 41.86215 41.86328 41.86402 41.86556 41.86731 41.86829 41.86849 41.87216 41.87361 41.87982 41.88077 42.00096 42.01484 42.01665 42.02386 42.03588 42.04188 42.05347 42.06115 42.06534 98.77775 98.79359 98.85683 98.86269 98.91140 98.91822 98.98042 98.99948 99.01449 103.30292 103.35929 103.51952 103.55715 103.56914 103.58993 103.62858 103.69572 103.78663 104.10540 196.63581 198.19857 526.24177 526.27725 526.36980 526.38144 526.46108 526.47563 526.57046 526.60651 526.63063 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 B B B B B B B B B B Cl Cl Cl Cl Cl Cl Cl Cl Cl N N 0.171174 0.151814 0.253527 0.253528 0.151814 0.261804 -0.266225 0.175336 0.261803 0.067058 -0.245736 -0.289233 -0.289221 -0.289233 -0.306483 -0.258814 -0.298107 -0.298107 -0.306483 0.022010 0.077773 -1.00000 0.000 0.000 0.000 0.000 0.000 0.000 472.180 -32.740 490.601 -26.387 48.524 465.821 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2305 -0.0001 3.9443 4.5312 -216.0906 -211.5533 -198.8173 0.0001 -5.3838 -0.0003 -7.2702 -2.7329 10.0031 0.0001 -5.3838 -0.0003 -6.3611 0.0000 27.4634 0.4005 -0.0001 5.0363 -17.1416 -0.0007 -0.4804 0.0004 -4123.9721 -3375.4398 -3270.1064 0.0002 -5.1198 0.0000 -0.0002 -28.4793 -0.0014 -1232.6926 -1210.2121 -1116.0596 -0.0004 0.1643 0.0007 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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) 0 1-A -4501.0516735 3.973E-9 5.359E-7 2.5479066,2.7099158,-5.2578224,-4.6601073,-2.9761569,3.0058657 C01 [X(B10Cl9N2)] 1.0760686 -1.0958437 -0.9051632 -0.000000541 0.000000522 -0.000000078 -0.000000046 0.000000129 -0.000000432 -0.000000269 0.000000217 0.000000298 -0.000000336 0.000000351 0.000000392 0.000000001 0.000000288 -0.000000437 0.000000270 -0.000000012 0.000000054 0.000000067 -0.000000285 0.000000417 0.000000090 -0.000000079 -0.000000632 0.000000228 -0.000000305 -0.000000060 0.000000512 -0.000000482 -0.000000310 0.000001002 -0.000001038 0.000000038 0.000000342 -0.000000384 -0.000000036 0.000000365 -0.000000416 -0.000001254 0.000000367 -0.000000398 -0.000000045 -0.000000497 0.000000414 -0.000000878 -0.000001050 0.000001073 -0.000000042 -0.000000380 0.000000406 0.000000783 -0.000000412 0.000000398 0.000000805 -0.000000449 0.000000434 -0.000000903 0.000000705 -0.000000733 0.000001427 0.000000031 -0.000000099 0.000000893 455.20039999999995 AuxInfo=1/0/N:1,10,2,5,8,4,3,6,9,7,16,11,19,15,13,18,17,12,14,20,21/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.1,21.2/rA:21B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClN1N2/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s10;s6;s8;s9;s5;s1;s3;s4;s2;;s7s20;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-POLARIS02 SI091KUNI B10Cl9 meta N2 AS64L-G16RevC.01 57 C1[X(B10Cl9N2)] 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 0 455.20039999999995 AuxInfo=1/0/N:1,10,2,5,8,4,3,6,9,7,16,11,19,15,13,18,17,12,14,20,21/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.1,21.2/rA:21B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClN1N2/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s10;s6;s8;s9;s5;s1;s3;s4;s2;;s7s20;/rC:;;;;;;;;;;;;;;;;;;;;; B10Cl9 meta N2 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 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 2 3 4 5 16 4 5 6 8 19 4 5 7 9 17 6 7 18 8 9 15 7 8 10 12 9 10 21 9 10 13 10 14 11 21 1.6934 1.6777 1.6777 1.6934 1.7756 1.8299 1.8529 1.8188 1.837 1.7884 1.878 1.8299 1.8005 1.8517 1.7923 1.8517 1.8005 1.7923 1.837 1.8188 1.7884 1.8186 1.8411 1.7041 1.7864 1.8186 1.6766 1.4568 1.8411 1.6889 1.7818 1.7041 1.7864 1.7746 1.1 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 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 3 16 16 5 16 16 6 8 19 5 8 19 6 19 19 19 7 9 17 5 9 17 7 17 17 17 6 7 18 3 7 18 6 18 18 18 8 9 15 3 9 15 8 15 15 15 7 10 12 8 10 12 8 12 12 12 6 10 21 9 10 21 9 21 21 21 9 10 13 6 10 13 9 13 13 13 8 10 14 7 10 14 8 14 14 14 9 11 8 11 11 11 101.6363 129.6214 128.7403 101.6363 128.7403 129.6214 112.5817 111.7889 120.546 90.3925 102.9898 131.1218 102.4184 131.4883 118.3467 118.6718 109.1786 111.7021 122.7396 89.6076 101.7977 130.2695 99.4616 134.7289 118.3527 118.7625 111.7021 109.1787 122.7396 89.6075 99.4616 134.7289 101.7977 130.2695 118.7625 118.3527 111.7888 112.5817 120.546 90.3925 102.4184 131.4882 102.9898 131.1218 118.6717 118.3467 99.2046 111.8937 121.5701 101.9877 111.6812 118.3439 87.8577 131.2426 133.8012 119.3959 106.2117 115.6335 117.96 106.2117 115.6336 117.9599 92.8523 129.1436 129.1437 116.2016 102.1732 111.7218 120.304 102.1732 111.7218 120.304 91.3937 130.5807 130.5807 118.8652 101.9877 111.6813 118.3439 99.2046 111.8938 121.57 87.8577 131.2426 133.8012 119.3959 101.2776 129.3256 97.9516 129.4023 132.6461 129.3257 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A93 A94 7 7 21 21 20 20 17 17 -1 -2 181.0576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9166 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 3 3 3 16 16 16 2 2 2 16 16 16 5 5 5 16 16 16 4 4 4 16 16 16 5 5 5 8 8 8 19 19 19 4 4 4 6 6 6 19 19 19 1 1 1 5 5 5 19 19 19 1 1 1 4 4 4 19 19 19 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 15 15 15 1 1 1 2 2 2 15 15 15 2 2 2 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 2 2 4 4 12 12 4 4 4 6 6 6 21 21 21 3 3 4 4 21 21 2 2 2 6 6 6 13 13 13 2 2 5 5 13 13 3 3 5 5 14 14 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 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 19 6 8 19 7 9 17 7 9 17 6 7 18 6 7 18 8 9 15 8 9 15 3 7 18 3 7 18 3 7 18 3 9 15 3 9 15 3 9 15 7 10 12 7 10 12 7 10 12 9 10 13 9 10 13 9 10 13 2 6 18 2 6 18 2 6 18 2 8 15 2 8 15 2 8 15 6 10 21 6 10 21 6 10 21 8 10 14 8 10 14 8 10 14 8 10 12 8 10 12 8 10 12 9 10 21 9 10 21 9 10 21 6 10 13 6 10 13 6 10 13 7 10 14 7 10 14 7 10 14 3 9 21 3 9 21 3 9 21 5 9 13 5 9 13 5 9 13 9 11 9 11 9 11 5 8 14 5 8 14 5 8 14 8 11 8 11 8 11 3 7 14 3 7 14 3 7 14 7 11 7 11 7 11 6 11 6 11 6 11 -33.6024 32.2842 178.9906 146.8734 -147.24 -0.5336 31.9762 -32.1541 177.2016 -148.4937 147.376 -3.2683 32.1542 -31.9762 -177.2015 -147.376 148.4937 3.2683 -32.2843 33.6024 -178.9905 147.24 -146.8734 0.5337 0.0 58.0039 -154.5639 -58.9362 -0.9323 146.4999 152.3014 -149.6947 -2.2625 0.0 -60.3285 152.1318 60.3285 0.0 -147.5398 -152.1317 147.5398 0.0 20.9183 78.6518 -131.1411 -38.0751 19.6584 169.8655 169.1073 -133.1592 17.0479 -20.1081 -79.7693 133.6429 38.9348 -20.7264 -167.3141 -167.5049 132.8339 -13.7538 0.0 -58.3694 156.4273 58.3694 0.0 -145.2033 -156.4273 145.2033 0.0 0.0 58.9362 -152.3014 -58.0039 0.9323 149.6947 154.564 -146.4999 2.2626 -20.1518 -82.1615 133.825 38.6395 -23.3701 -167.3836 -167.1178 130.8726 -13.1409 20.1909 78.9311 -136.5187 -37.6509 21.0893 165.6394 172.1315 -129.1282 15.4219 -20.1909 -78.9311 136.5187 37.6509 -21.0893 -165.6394 -172.1315 129.1283 -15.4219 20.1518 82.1614 -133.8252 -38.6395 23.3701 167.3835 167.1178 -130.8726 13.1408 20.1082 79.7694 -133.6429 -38.9348 20.7264 167.3142 167.5048 -132.8339 13.7538 -20.9183 -78.6517 131.1411 38.0751 -19.6583 -169.8655 -169.1074 133.1592 -17.048 -0.2649 60.8972 -150.2871 -59.6643 1.4978 150.3135 147.6677 -151.1703 -2.3545 -0.0543 -58.8813 149.763 57.3488 -1.4781 -152.8338 -151.2285 149.9446 -1.4111 -31.2004 151.682 33.7364 -143.3813 177.8704 0.7527 0.2649 59.6643 -147.6677 -60.8972 -1.4978 151.1702 150.2871 -150.3135 2.3545 35.3414 -144.6587 -35.3413 144.6587 -179.9999 0.0 0.0543 -57.3489 151.2284 58.8813 1.4781 -149.9445 -149.763 152.8338 1.4111 32.8788 -147.1212 -32.8789 147.1212 179.9999 0.0 -33.7364 143.3812 31.2004 -151.682 -177.8704 -0.7527 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 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. 0.00697 0.00767 0.00812 0.00892 0.00918 0.00976 0.00989 0.01043 0.01109 0.01192 0.01214 0.01278 0.01290 0.01392 0.01483 0.01506 0.01541 0.01576 0.01588 0.01688 0.01726 0.01806 0.02017 0.02265 0.02277 0.02351 0.02365 0.04012 0.04176 0.04406 0.04446 0.04567 0.05163 0.05251 0.05705 0.06009 0.06285 0.06614 0.07441 0.07808 0.08000 0.08221 0.08521 0.09180 0.09998 0.10479 0.20394 0.20430 0.20801 0.20933 0.20951 0.21144 0.21445 0.21929 0.22011 0.24375 1.43006 Angle between quadratic step and forces= 56.68 degrees. 1 2 0.00000140 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 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 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 3.20005 3.17035 3.17035 3.20005 3.35530 3.45804 3.50145 3.43699 3.47148 3.37962 3.54882 3.45804 3.40242 3.49921 3.38697 3.49921 3.40242 3.38697 3.47148 3.43699 3.37962 3.43670 3.47912 3.22034 3.37580 3.43671 3.16826 2.75300 3.47912 3.19152 3.36712 3.22034 3.37580 3.35360 2.07867 1.77389 2.26232 2.24694 1.77389 2.24694 2.26232 1.96492 1.95108 2.10392 1.57765 1.79751 2.28851 1.78754 2.29490 2.06554 2.07121 1.90553 1.94957 2.14221 1.56395 1.77670 2.27363 1.73593 2.35146 2.06564 2.07280 1.94957 1.90553 2.14221 1.56395 1.73593 2.35146 1.77670 2.27363 2.07280 2.06564 1.95108 1.96492 2.10392 1.57765 1.78754 2.29490 1.79751 2.28851 2.07121 2.06554 1.73145 1.95291 2.12180 1.78002 1.94921 2.06549 1.53341 2.29062 2.33527 2.08385 1.85374 2.01819 2.05879 1.85374 2.01819 2.05879 1.62058 2.25398 2.25398 2.02810 1.78326 1.94991 2.09970 1.78326 1.94991 2.09970 1.59512 2.27906 2.27906 2.07459 1.78002 1.94921 2.06549 1.73145 1.95291 2.12180 1.53341 2.29062 2.33527 2.08385 1.76763 2.25716 1.70958 2.25850 2.31511 2.25716 3.16005 3.12268 -0.58647 0.56347 3.12398 2.56342 -2.56982 -0.00931 0.55809 -0.56120 3.09275 -2.59170 2.57220 -0.05704 0.56120 -0.55809 -3.09275 -2.57220 2.59170 0.05704 -0.56347 0.58647 -3.12397 2.56982 -2.56342 0.00931 -0.00000 1.01236 -2.69765 -1.02863 -0.01627 2.55690 2.65816 -2.61266 -0.03949 0.00000 -1.05293 2.65520 1.05293 -0.00000 -2.57505 -2.65520 2.57505 0.00000 0.36509 1.37273 -2.28884 -0.66454 0.34310 2.96471 2.95148 -2.32407 0.29754 -0.35095 -1.39224 2.33251 0.67954 -0.36174 -2.92018 -2.92351 2.31839 -0.24005 0.00000 -1.01874 2.73017 1.01874 0.00000 -2.53428 -2.73017 2.53428 -0.00000 -0.00000 1.02863 -2.65816 -1.01236 0.01627 2.61267 2.69765 -2.55691 0.03949 -0.35172 -1.43399 2.33569 0.67439 -0.40789 -2.92140 -2.91676 2.28416 -0.22935 0.35240 1.37761 -2.38270 -0.65713 0.36808 2.89095 3.00426 -2.25371 0.26916 -0.35240 -1.37761 2.38270 0.65713 -0.36808 -2.89095 -3.00426 2.25371 -0.26916 0.35171 1.43399 -2.33569 -0.67439 0.40788 2.92139 2.91676 -2.28416 0.22935 0.35095 1.39224 -2.33251 -0.67954 0.36174 2.92018 2.92351 -2.31839 0.24005 -0.36509 -1.37273 2.28884 0.66454 -0.34310 -2.96471 -2.95148 2.32407 -0.29754 -0.00462 1.06286 -2.62300 -1.04134 0.02614 2.62347 2.57729 -2.63842 -0.04109 -0.00095 -1.02767 2.61386 1.00093 -0.02580 -2.66745 -2.63943 2.61703 -0.02463 -0.54455 2.64735 0.58881 -2.50247 3.10442 0.01314 0.00462 1.04134 -2.57729 -1.06286 -0.02614 2.63842 2.62300 -2.62347 0.04109 0.61682 -2.52477 -0.61682 2.52477 -3.14159 0.00000 0.00095 -1.00093 2.63943 1.02767 0.02580 -2.61703 -2.61386 2.66745 0.02463 0.57384 -2.56775 -0.57384 2.56775 3.14159 -0.00000 -0.58881 2.50247 0.54455 -2.64735 -3.10442 -0.01314 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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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 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 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 3 16 16 5 16 16 6 8 19 5 8 19 6 19 19 19 7 9 17 5 9 17 7 17 17 17 6 7 18 3 7 18 6 18 18 18 8 9 15 3 9 15 8 15 15 15 7 10 12 8 10 12 8 12 12 12 6 10 21 9 10 21 9 21 21 21 9 10 13 6 10 13 9 13 13 13 8 10 14 7 10 14 8 14 14 14 9 11 8 11 11 11 101.6363 129.6214 128.7403 101.6363 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A93 7 21 20 17 -1 181.0576 -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 3 3 3 16 16 16 2 2 2 16 16 16 5 5 5 16 16 16 4 4 4 16 16 16 5 5 5 8 8 8 19 19 19 4 4 4 6 6 6 19 19 19 1 1 1 5 5 5 19 19 19 1 1 1 4 4 4 19 19 19 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 15 15 15 1 1 1 2 2 2 15 15 15 2 2 2 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 2 2 4 4 12 12 4 4 4 6 6 6 21 21 21 3 3 4 4 21 21 2 2 2 6 6 6 13 13 13 2 2 5 5 13 13 3 3 5 5 14 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 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 19 6 8 19 7 9 17 7 9 17 6 7 18 6 7 18 8 9 15 8 9 15 3 7 18 3 7 18 3 7 18 3 9 15 3 9 15 3 9 15 7 10 12 7 10 12 7 10 12 9 10 13 9 10 13 9 10 13 2 6 18 2 6 18 2 6 18 2 8 15 2 8 15 2 8 15 6 10 21 6 10 21 6 10 21 8 10 14 8 10 14 8 10 14 8 10 12 8 10 12 8 10 12 9 10 21 9 10 21 9 10 21 6 10 13 6 10 13 6 10 13 7 10 14 7 10 14 7 10 14 3 9 21 3 9 21 3 9 21 5 9 13 5 9 13 5 9 13 9 11 9 11 9 11 5 8 14 5 8 14 5 8 14 8 11 8 11 8 11 3 7 14 3 7 14 3 7 14 7 11 7 11 7 11 6 11 6 11 6 -33.6024 32.2842 178.9906 146.8734 -147.24 -0.5336 31.9762 -32.1541 177.2016 -148.4937 147.376 -3.2683 32.1542 -31.9762 -177.2015 -147.376 148.4937 3.2683 -32.2843 33.6024 -178.9905 147.24 -146.8734 0.5337 0.0 58.0039 -154.5639 -58.9362 -0.9323 146.4999 152.3014 -149.6947 -2.2625 0.0 -60.3285 152.1318 60.3285 0.0 -147.5398 -152.1317 147.5398 0.0 20.9183 78.6518 -131.1411 -38.0751 19.6584 169.8655 169.1073 -133.1592 17.0479 -20.1081 -79.7693 133.6429 38.9348 -20.7264 -167.3141 -167.5049 132.8339 -13.7538 0.0 -58.3694 156.4273 58.3694 0.0 -145.2033 -156.4273 145.2033 0.0 0.0 58.9362 -152.3014 -58.0039 0.9323 149.6947 154.564 -146.4999 2.2626 -20.1518 -82.1615 133.825 38.6395 -23.3701 -167.3836 -167.1178 130.8726 -13.1409 20.1909 78.9311 -136.5187 -37.6509 21.0893 165.6394 172.1315 -129.1282 15.4219 -20.1909 -78.9311 136.5187 37.6509 -21.0893 -165.6394 -172.1315 129.1283 -15.4219 20.1518 82.1614 -133.8252 -38.6395 23.3701 167.3835 167.1178 -130.8726 13.1408 20.1082 79.7694 -133.6429 -38.9348 20.7264 167.3142 167.5048 -132.8339 13.7538 -20.9183 -78.6517 131.1411 38.0751 -19.6583 -169.8655 -169.1074 133.1592 -17.048 -0.2649 60.8972 -150.2871 -59.6643 1.4978 150.3135 147.6677 -151.1703 -2.3545 -0.0543 -58.8813 149.763 57.3488 -1.4781 -152.8338 -151.2285 149.9446 -1.4111 -31.2004 151.682 33.7364 -143.3813 177.8704 0.7527 0.2649 59.6643 -147.6677 -60.8972 -1.4978 151.1702 150.2871 -150.3135 2.3545 35.3414 -144.6587 -35.3413 144.6587 -179.9999 0.0 0.0543 -57.3489 151.2284 58.8813 1.4781 -149.9445 -149.763 152.8338 1.4111 32.8788 -147.1212 -32.8789 147.1212 179.9999 0.0 -33.7364 143.3812 31.2004 -151.682 -177.8704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 1638 A 1314 A 1314 2193 1638 109 109 3055.6954251681 21 21 21 1.00e+00 60 F 0.000000 1.693393 0.000000 1.677679 2.613088 0.000000 1.677680 1.829916 1.877956 0.000000 1.693393 1.852887 1.829915 2.613088 0.000000 2.922482 1.818778 2.894388 1.851703 2.861917 0.000000 2.835663 2.770116 1.800483 1.800482 2.770116 1.818625 0.000000 2.924319 1.837029 2.869581 2.869581 1.837030 1.841070 2.539018 0.000000 2.922482 2.861916 1.851703 2.894388 1.818777 2.635140 1.818627 1.841070 0.000000 3.689156 2.919500 2.943543 2.943543 2.919500 1.704129 1.676572 1.688879 1.704129 0.000000 5.461887 4.594598 4.580116 4.580115 4.594598 3.144280 3.120498 3.172167 3.144280 1.774646 0.000000 4.413822 3.146615 4.578284 3.124247 4.577275 1.786395 3.283613 3.336704 4.348180 3.013926 3.710203 0.000000 4.415752 3.138912 4.561171 4.561171 3.138913 3.291249 4.255339 1.781804 3.291249 2.988741 3.759975 4.237242 0.000000 4.413821 4.577274 3.124247 4.578284 3.146614 4.348180 3.283615 3.336704 1.786395 3.013926 3.710203 5.963806 4.237242 0.000000 3.023965 3.319957 3.294182 4.333724 1.788419 4.552132 4.472613 3.118607 3.097616 4.392579 5.854871 6.194985 3.613512 3.632647 0.000000 1.775550 3.139264 3.113745 3.113745 3.139264 4.577864 4.500231 4.583336 4.577863 5.464704 7.237159 5.847116 5.857354 5.847116 3.738619 0.000000 3.046206 4.353169 1.792305 3.330219 3.343237 4.570496 3.085304 4.572325 3.136089 4.392817 5.775956 6.155121 6.192259 3.587119 4.268385 3.761026 0.000000 3.046207 3.343239 3.330220 1.792305 4.353169 3.136089 3.085303 4.572325 4.570496 4.392817 5.775956 3.587119 6.192259 6.155121 5.994341 3.761026 4.194988 0.000000 3.023965 1.788420 4.333724 3.294182 3.319958 3.097617 4.472613 3.118607 4.552132 4.392579 5.854871 3.632648 3.613511 6.194985 4.222423 3.738619 5.994341 4.268385 0.000000 5.027678 5.218735 3.763710 3.763707 5.218736 3.960490 2.556611 4.991420 3.960494 3.612258 4.017135 4.648358 6.571410 4.648365 6.810813 6.390617 3.949789 3.949783 6.810810 0.000000 4.024880 4.147237 2.797085 2.797082 4.147238 2.962214 1.456825 3.924167 2.962217 2.662723 3.446881 3.922083 5.555571 3.922088 5.780407 5.501640 3.363157 3.363153 5.780405 1.099986 0.000000 B10Cl9N2(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 0 455.20039999999995 AuxInfo=1/0/N:1,10,2,5,8,4,3,6,9,7,16,11,19,15,13,18,17,12,14,20,21/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.1,21.2/rA:21B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClN1N2/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s10;s6;s8;s9;s5;s1;s3;s4;s2;;s7s20;/rC:;;;;;;;;;;;;;;;;;;;;; 0.1936103 0.1763030 0.1747574 1 -4501.05167346 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.99D-13 1.52D-09 XBig12= 4.78D+02 1.08D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.99D-13 1.52D-09 XBig12= 1.30D+02 1.62D+00. 63 vectors produced by pass 2 Test12= 1.99D-13 1.52D-09 XBig12= 4.25D+00 1.85D-01. 63 vectors produced by pass 3 Test12= 1.99D-13 1.52D-09 XBig12= 7.31D-02 3.00D-02. 63 vectors produced by pass 4 Test12= 1.99D-13 1.52D-09 XBig12= 4.91D-04 2.78D-03. 63 vectors produced by pass 5 Test12= 1.99D-13 1.52D-09 XBig12= 3.41D-06 3.43D-04. 63 vectors produced by pass 6 Test12= 1.99D-13 1.52D-09 XBig12= 2.77D-08 2.92D-05. 32 vectors produced by pass 7 Test12= 1.99D-13 1.52D-09 XBig12= 1.11D-10 1.33D-06. 3 vectors produced by pass 8 Test12= 1.99D-13 1.52D-09 XBig12= 4.59D-13 7.24D-08. 2 vectors produced by pass 9 Test12= 1.99D-13 1.52D-09 XBig12= 1.58D-15 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 478 with 66 vectors. Isotropic polarizability for W= 0.000000 269.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.77753 1.77949 1.78691 1.79976 1.80587 1.80938 1.81919 1.82062 1.83043 1.83620 1.85582 1.85675 1.86070 1.86122 1.87474 1.87545 1.88200 1.89442 1.89862 1.90220 1.91732 1.92018 1.92359 1.92412 1.92463 1.92928 1.93674 1.93785 1.94448 1.95425 1.95452 1.96693 1.97226 1.97723 1.98106 1.99107 1.99757 2.00006 2.01443 2.01708 2.02993 2.03554 2.03678 2.04591 2.05352 2.06311 2.06776 2.07085 2.07416 2.07982 2.08761 2.09159 2.09798 2.10408 2.10982 2.11072 2.11483 2.12226 2.12346 2.12607 2.13270 2.13897 2.14177 2.14267 2.14913 2.16292 2.16804 2.17575 2.18564 2.18592 2.19078 2.21643 2.21689 2.23180 2.23796 2.24511 2.25365 2.25870 2.26509 2.26540 2.27311 2.27811 2.28656 2.29193 2.30522 2.30553 2.31637 2.32738 2.33300 2.33649 2.34367 2.34536 2.34941 2.35258 2.36021 2.36536 2.37140 2.39351 2.39673 2.40872 2.40923 2.41351 2.42988 2.43294 2.43776 2.44679 2.45289 2.46026 2.46345 2.48266 2.49744 2.50246 2.50320 2.51873 2.53338 2.53411 2.54702 2.56465 2.57782 2.57964 2.58414 2.58670 2.61469 2.62286 2.63298 2.64300 2.64521 2.64599 2.67113 2.67236 2.67475 2.68798 2.69544 2.69568 2.70414 2.71396 2.72531 2.73054 2.73872 2.74025 2.75007 2.76101 2.81331 2.81696 2.82709 2.84006 2.84696 2.87269 2.87970 2.88107 2.89203 2.89536 2.90593 2.91813 2.92811 2.93438 2.94246 2.95238 2.96486 2.97662 2.98042 2.99246 2.99315 3.00018 3.00157 3.01323 3.01858 3.02397 3.03559 3.06563 3.07598 3.08526 3.09920 3.10845 3.11964 3.12533 3.14265 3.15521 3.15861 3.16523 3.19884 3.19969 3.20262 3.21342 3.22090 3.22655 3.24585 3.24964 3.26133 3.26438 3.26532 3.27868 3.28271 3.29075 3.29103 3.29643 3.32638 3.35223 3.35451 3.35494 3.36909 3.37127 3.38763 3.39254 3.39682 3.40193 3.40226 3.41081 3.42095 3.42362 3.42921 3.43241 3.43582 3.44981 3.45123 3.45554 3.46413 3.46509 3.46604 3.47196 3.47275 3.48745 3.49097 3.49559 3.49602 3.49795 3.50349 3.51435 3.51658 3.52138 3.52162 3.52836 3.52980 3.53426 3.53659 3.54226 3.54549 3.54815 3.55943 3.55943 3.56781 3.57252 3.57997 3.58120 3.58728 3.59443 3.60110 3.60581 3.60705 3.61086 3.61677 3.61973 3.63035 3.63711 3.64303 3.64886 3.65640 3.66259 3.66710 3.66889 3.67108 3.68051 3.68081 3.68414 3.68614 3.68786 3.69124 3.69897 3.70383 3.70640 3.70745 3.70881 3.71477 3.71695 3.71846 3.72048 3.72131 3.72601 3.73098 3.73117 3.73732 3.73818 3.74017 3.74389 3.74668 3.74716 3.74804 3.75329 3.76439 3.76826 3.76953 3.77532 3.77750 3.78163 3.78469 3.78493 3.78959 3.79296 3.79699 3.80005 3.80715 3.80916 3.81964 3.82365 3.82805 3.83163 3.83201 3.84109 3.85071 3.85252 3.86814 3.86966 3.87262 3.87498 3.88110 3.88453 3.88601 3.88944 3.89305 3.90073 3.90492 3.91481 3.91500 3.91917 3.92747 3.92755 3.92970 3.93790 3.94701 3.95277 3.95505 3.96150 3.96201 3.97282 3.98892 3.99163 3.99340 3.99685 3.99992 4.00494 4.01371 4.01776 4.01935 4.03046 4.03171 4.03289 4.03725 4.04232 4.05082 4.05785 4.06272 4.06755 4.06905 4.08608 4.08643 4.09240 4.09548 4.09763 4.10215 4.10745 4.11055 4.11996 4.12629 4.12792 4.14139 4.14473 4.14665 4.15584 4.16200 4.16396 4.17367 4.18025 4.18043 4.18914 4.20064 4.20640 4.20912 4.21003 4.21270 4.21634 4.21801 4.22177 4.23515 4.23671 4.24154 4.24408 4.24791 4.24877 4.25923 4.26066 4.26484 4.26824 4.27058 4.27804 4.28040 4.28799 4.28914 4.29018 4.29210 4.29435 4.29835 4.30622 4.31189 4.31722 4.31961 4.32223 4.32799 4.33452 4.33611 4.34033 4.35227 4.35346 4.35546 4.37251 4.37725 4.37814 4.38780 4.38975 4.39655 4.40319 4.40896 4.41479 4.42788 4.43105 4.43545 4.44024 4.45404 4.47907 4.48564 4.48695 4.50499 4.50685 4.51905 4.52014 4.52872 4.53203 4.53493 4.54829 4.55309 4.56176 4.56526 4.56719 4.57175 4.57478 4.58114 4.58620 4.59009 4.59103 4.59862 4.59908 4.61334 4.62019 4.62296 4.63131 4.63159 4.64453 4.64955 4.66132 4.66134 4.66480 4.66934 4.67038 4.68448 4.69896 4.70402 4.70636 4.73562 4.74416 4.74611 4.75714 4.76352 4.77419 4.78162 4.78687 4.79362 4.79799 4.80881 4.81048 4.81703 4.82410 4.83172 4.83530 4.84380 4.84653 4.86076 4.86811 4.87413 4.88367 4.89807 4.89843 4.90057 4.90675 4.90687 4.92453 4.93132 4.93453 4.94880 4.98774 4.99470 4.99561 4.99859 5.01053 5.01912 5.03686 5.04834 5.05286 5.06212 5.06263 5.07949 5.08080 5.08682 5.10861 5.11745 5.11751 5.12929 5.13419 5.13817 5.14828 5.15348 5.16455 5.16683 5.16964 5.17891 5.18276 5.19743 5.20912 5.23457 5.23520 5.24914 5.26126 5.26431 5.28974 5.29216 5.29378 5.31336 5.32119 5.33575 5.33847 5.33864 5.34423 5.34632 5.35812 5.36553 5.37226 5.38669 5.39631 5.40666 5.41103 5.42924 5.44067 5.44124 5.44234 5.45644 5.46201 5.46889 5.47698 5.49536 5.50506 5.50670 5.50943 5.53461 5.54494 5.54881 5.55624 5.56406 5.56882 5.58985 5.60490 5.62880 5.64057 5.64393 5.64900 5.65072 5.69740 5.69846 5.70171 5.70715 5.71299 5.73683 5.74273 5.76781 5.77245 5.79125 5.79360 5.81105 5.81250 5.81472 5.82266 5.83031 5.84572 5.84743 5.86089 5.86859 5.87313 5.89060 5.92022 5.92850 5.93046 5.95764 5.96144 5.99521 6.02950 6.02969 6.03309 6.04915 6.05150 6.07824 6.08187 6.08441 6.12836 6.15354 6.15711 6.18823 6.19181 6.21907 6.25257 6.27586 6.28664 6.30192 6.30257 6.31826 6.33844 6.34957 6.36195 6.36737 6.37207 6.40409 6.42038 6.44199 6.45569 6.47159 6.55428 6.58111 6.58715 6.58795 6.60287 6.63457 6.64174 6.64381 6.65708 6.70926 6.71342 6.75341 6.76319 6.76421 6.78337 6.84401 6.85733 6.90971 6.97687 6.97872 6.98375 7.04182 7.08812 7.12579 7.15932 7.16909 7.34652 7.41293 7.45269 7.47510 7.54468 7.56657 7.59235 7.65970 7.75856 7.77713 7.81417 7.83439 7.83741 7.88929 7.90750 8.03854 8.05569 8.11286 8.33615 8.33656 8.47486 8.48534 8.60140 8.60664 8.73000 8.73035 8.99362 9.08448 9.12318 9.12471 9.13857 9.16198 9.17360 9.19222 9.20053 9.20210 9.24322 9.25413 9.26640 9.28146 9.32296 9.35766 9.37683 10.06015 10.06252 10.11890 10.16579 10.37255 10.41165 10.41967 10.63350 10.82843 10.84074 10.84390 10.84496 10.84773 10.84891 10.85671 10.85794 10.86592 10.87359 10.87624 10.88300 10.88346 10.88879 10.88905 10.89731 10.89961 10.90683 10.95613 11.09002 11.10848 11.12392 11.12750 11.13841 11.14528 11.15423 11.15989 11.16981 11.19221 11.21606 11.23238 11.23915 11.25822 11.27288 11.27401 11.30204 11.30795 11.49679 11.52436 11.57892 11.57959 11.59941 11.60340 11.62406 11.63325 11.64883 12.68592 12.76383 12.78070 15.23938 20.41395 20.47553 20.60589 20.62961 20.65330 20.67601 20.70224 20.76261 20.84664 21.12286 29.31751 29.34117 29.40255 29.40689 29.45895 29.46950 29.52914 29.54775 29.56216 37.37134 38.79454 41.84460 41.84535 41.84602 41.84703 41.85431 41.85733 41.85881 41.86215 41.86328 41.86402 41.86556 41.86731 41.86829 41.86849 41.87216 41.87361 41.87982 41.88077 42.00096 42.01484 42.01665 42.02386 42.03588 42.04188 42.05347 42.06115 42.06534 98.77775 98.79359 98.85683 98.86269 98.91140 98.91822 98.98042 98.99948 99.01449 103.30292 103.35929 103.51952 103.55715 103.56914 103.58993 103.62858 103.69572 103.78663 104.10540 196.63581 198.19857 526.24176 526.27725 526.36980 526.38144 526.46108 526.47563 526.57046 526.60650 526.63063 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 B B B B B B B B B B Cl Cl Cl Cl Cl Cl Cl Cl Cl N N 0.171173 0.151815 0.253527 0.253528 0.151815 0.261803 -0.266225 0.175336 0.261803 0.067055 -0.245736 -0.289233 -0.289221 -0.289233 -0.306483 -0.258814 -0.298107 -0.298107 -0.306483 0.022016 0.077770 -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 21 B B B B B B B B B B Cl Cl Cl Cl Cl Cl Cl Cl Cl N N 0.171173 0.151815 0.253527 0.253528 0.151815 0.261803 -0.266225 0.175336 0.261803 0.067055 -0.245736 -0.289233 -0.289221 -0.289233 -0.306483 -0.258814 -0.298107 -0.298107 -0.306483 0.022016 0.077770 -1.00000 275.009 0.000 252.027 -10.116 -0.001 281.043 468.955 0.001 427.384 -37.430 -0.003 550.424 -0.8438 -0.0025 -0.0021 0.0020 1.7716 3.8657 70.2156 76.0111 92.5512 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.2156 76.0111 92.5512 93.7475 98.6982 100.6353 103.3759 103.9157 107.8750 111.7056 114.8641 117.7783 125.0879 129.0295 139.6876 140.1647 155.5880 276.8516 279.5599 299.5448 308.7540 315.4142 324.2317 335.1539 338.4600 372.2087 433.4987 448.0057 476.0430 488.3868 514.7127 529.1322 538.8545 562.0392 569.9881 571.2960 579.6756 618.0593 630.7394 677.4353 685.9053 726.6392 747.1486 750.7242 821.3405 851.6301 945.3620 946.5840 961.0646 1001.1186 1005.8070 1006.6374 1022.1042 1056.2176 1137.2351 1158.0506 2321.9967 15.6061 15.7438 33.8487 33.8463 34.6575 33.8683 33.7096 34.2744 34.2547 34.1895 33.2852 31.5847 34.7712 34.8225 27.1036 25.8239 24.5893 22.7102 25.9079 27.6176 30.0707 29.6450 26.9610 13.5055 18.7380 13.6324 11.6684 11.2989 11.9256 12.6252 11.6468 13.1427 12.5934 13.2798 12.1753 11.2194 11.2179 11.7076 11.1873 11.2192 11.3775 11.6273 11.5987 11.7002 11.1305 11.1400 11.5159 11.4809 11.4586 11.3307 11.3690 11.3164 11.2487 11.2083 11.2837 11.2465 13.9997 0.0453 0.0536 0.1708 0.1753 0.1989 0.2021 0.2122 0.2181 0.2349 0.2514 0.2587 0.2581 0.3206 0.3416 0.3116 0.2989 0.3507 1.0256 1.1930 1.4600 1.6890 1.7377 1.6699 0.8938 1.2647 1.1127 1.2919 1.3361 1.5923 1.7743 1.8180 2.1680 2.1544 2.4716 2.3306 2.1575 2.2209 2.6350 2.6223 3.0335 3.1537 3.6172 3.8148 3.8851 4.4239 4.7603 6.0638 6.0610 6.2357 6.6908 6.7765 6.7562 6.9238 7.3671 8.5981 8.8863 44.4724 0.3441 0.8425 0.0067 0.0009 0.0027 0.0140 0.0650 0.0000 0.0002 0.0400 0.1354 0.1839 0.0052 0.0011 0.2316 0.4318 0.2758 0.4886 0.0034 0.0963 0.0316 0.0677 2.2036 1.1886 10.5246 0.8969 0.0185 0.1619 4.3021 8.2280 6.7584 31.4647 33.2315 28.9672 20.7085 0.2708 0.3078 17.4961 5.7554 7.9428 1.8137 0.0216 9.1848 8.4192 42.9151 22.4023 6.4927 0.1015 91.5545 0.9697 138.4768 164.9988 144.9681 104.4934 106.4894 281.6397 547.9090 -0.00 -0.03 -0.00 0.00 -0.01 -0.02 0.00 -0.05 0.01 -0.00 -0.05 -0.01 -0.00 -0.01 0.02 0.01 -0.05 -0.01 -0.00 -0.04 -0.00 0.00 -0.02 -0.00 -0.01 -0.05 0.01 -0.00 -0.07 -0.00 -0.00 -0.09 -0.00 0.06 -0.08 -0.11 0.00 -0.00 -0.00 -0.06 -0.08 0.11 -0.01 0.03 0.06 -0.00 -0.03 -0.00 0.00 -0.08 0.04 -0.00 -0.08 -0.04 0.01 0.03 -0.06 0.00 0.89 0.00 0.00 0.34 0.00 -0.03 -0.00 0.03 -0.01 0.01 -0.00 -0.05 0.01 -0.01 -0.05 -0.01 -0.01 -0.01 -0.01 -0.00 -0.04 0.00 -0.01 -0.06 0.00 -0.00 -0.01 0.00 0.00 -0.04 -0.00 -0.01 -0.04 0.00 -0.00 -0.05 0.00 -0.17 -0.04 -0.00 -0.09 -0.02 -0.00 0.00 -0.04 0.00 -0.09 0.01 -0.01 0.00 -0.03 -0.00 0.13 -0.09 0.01 0.01 -0.09 -0.01 0.01 0.01 0.01 0.00 0.82 -0.00 0.34 0.30 -0.00 0.13 0.01 -0.00 0.10 0.02 0.04 0.00 -0.00 0.04 0.02 -0.00 -0.04 0.02 0.02 -0.04 0.00 0.01 -0.00 -0.05 0.05 -0.00 0.03 -0.04 -0.00 0.04 0.01 0.00 -0.05 0.02 -0.00 0.10 0.04 -0.00 0.57 0.04 -0.02 -0.33 -0.18 -0.00 0.10 0.04 0.02 -0.33 0.17 -0.25 -0.13 0.01 -0.00 0.24 -0.14 0.16 -0.03 -0.14 -0.16 -0.03 0.17 0.25 -0.13 -0.08 0.00 -0.02 0.01 0.00 0.02 -0.00 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