Gaussian 16 GINC-GALAXY122 HU716XARE [B10I9-H2O](1-) 2-H2O_2 ES64L-G16RevC.01 3-Feb-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 22 22 143 143 1425 (5D, 7F) def2QZVPP 34 34 CS[SG(B4I3O),X(B6H2I6)] CS[SG(B4I3O),X(B6H2I6)] RB3LYP def2QZVPP FOpt #P B3LYP/def2QZVPP Opt=(CalcFC,VeryTight) EmpiricalDispersion=GD3BJ Freq Integral=SuperFineGrid SCF=(Conver=10) 1266.2496299999998 -1 1 AuxInfo=1/0/N:6,8,5,9,10,2,3,4,7,1,17,19,16,11,12,13,14,15,18,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.3/rA:22B6B6B6B6B6B5B6B5B6B6IIIIIIIIIO3HH/rB:s1;s1s2;s1s2;s2s4;s2s3s5;s1s3;s1s4s7;s3s5s6s7;s4s5s7s8s9;s9;s10;s2;s3;s4;s5;s6;s7;s8;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/g16 /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/l1.exe "/scratch_zfsvol/tmp/g16/hu716xare/B10I9-2H2O_2_QZ/Gau-27405.inp" -scrdir="/scratch_zfsvol/tmp/g16/hu716xare/B10I9-2H2O_2_QZ/" NPROC=24 MEM=64GB CHK=/nfs/user/hu716xare/g16/chk/B10I9-2H2O_2_QZ.chk #P B3LYP/def2QZVPP Opt=(CalcFC,VeryTight) EmpiricalDispersion=GD3BJ Fr 1/7=1,10=4,18=20,19=15,26=5,38=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=-5,75=-7,124=41,140=1/1,2,3 4//1 5/5=2,6=10,38=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=1/1 7/10=1,25=1/1,2,3,16 1/7=1,10=4,18=20,19=15,26=5/3(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=-5,75=-7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=10,38=5/2 7//1,2,3,16 1/7=1,18=20,19=15,26=5/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 [B10I9-H2O](1-) 2-H2O_2 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 11 11 11 11 11 11 11 11 11 127 127 127 127 127 127 127 127 127 16 1 1 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 15.9949146 1.0078250 1.0078250 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 9 10 20 20 2 3 4 7 8 20 3 4 5 6 13 6 7 9 14 5 8 10 15 6 9 10 16 9 17 8 9 10 18 10 19 10 11 12 21 22 1.7797 1.7797 1.809 1.809 1.6585 1.5276 1.8154 1.8136 1.819 1.6741 2.1911 1.6741 1.8136 1.819 2.1911 1.8227 1.6936 1.8363 2.169 1.6949 1.8464 1.8305 2.1644 1.6949 2.1449 1.6936 1.8227 1.8363 2.169 1.6847 2.1452 1.8305 2.1644 2.1643 0.9934 0.9934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 2 2 2 3 3 3 4 4 7 8 1 1 1 3 3 3 4 4 5 6 1 1 1 2 2 2 6 6 7 9 1 1 1 2 2 2 5 5 8 10 2 2 2 4 4 4 6 6 9 10 2 2 3 3 5 9 1 1 1 3 3 3 8 8 9 10 1 1 4 4 7 10 3 3 3 5 5 6 6 6 7 10 4 4 4 5 5 5 7 8 8 9 1 1 21 1 1 1 1 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 20 20 20 7 8 20 4 8 20 7 20 20 20 5 6 13 4 5 13 6 13 13 13 6 9 14 7 9 14 7 14 14 14 5 10 15 8 10 15 8 15 15 15 9 10 16 6 9 16 10 16 16 16 9 17 5 17 17 17 9 10 18 8 10 18 9 18 18 18 10 19 7 19 19 19 5 10 11 7 11 7 10 11 11 11 7 9 12 7 8 12 12 9 12 12 21 22 22 104.3648 114.4348 114.0619 104.3648 114.4348 114.0619 92.5931 131.4663 131.4663 122.9606 101.672 111.7798 112.6543 102.7448 90.4876 125.7878 113.4503 119.0326 139.0254 122.7751 111.7798 101.672 112.6543 102.7448 90.4876 125.7878 113.4503 122.7751 119.0326 139.0254 100.4082 88.2846 131.5616 111.0059 101.3013 120.5637 111.9514 121.2373 118.5888 132.2423 89.5124 101.3168 131.2733 111.9917 102.1821 120.6276 111.7654 118.0408 130.9015 121.1409 99.999 128.9626 99.999 128.9626 131.0176 131.0176 100.4082 88.2846 131.5616 111.0059 101.3013 120.5637 111.9514 118.5888 121.2373 132.2423 98.8217 127.8533 101.1015 129.3739 129.3739 133.325 89.5124 101.3168 131.2733 102.1821 130.9015 111.9917 111.7654 118.0408 120.6276 121.1409 90.8288 102.2716 130.3605 102.2716 111.9904 121.0682 130.3605 111.9904 117.601 121.0682 105.773 105.773 104.9559 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 7 7 7 8 8 8 20 20 20 4 4 4 8 8 8 20 20 20 3 3 3 7 7 7 20 20 20 2 2 2 4 4 4 20 20 20 2 2 3 3 20 20 2 2 3 3 4 4 7 7 8 8 4 4 4 5 5 5 13 13 13 3 3 3 6 6 6 13 13 13 1 1 1 3 3 3 13 13 13 1 1 4 4 13 13 1 1 7 7 14 14 2 2 2 6 6 6 14 14 14 1 1 1 2 2 2 14 14 14 1 1 1 8 8 8 15 15 15 2 2 5 5 15 15 1 1 1 2 2 2 15 15 15 4 4 10 10 16 16 2 2 2 4 4 4 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 17 17 17 3 3 9 9 18 18 1 1 1 8 8 8 18 18 18 1 1 1 3 3 3 18 18 18 1 1 1 19 19 19 3 3 3 6 6 6 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 20 20 20 20 20 20 20 20 20 20 3 3 3 3 3 3 3 3 3 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 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 6 13 5 6 13 5 6 13 6 9 14 6 9 14 6 9 14 5 10 15 5 10 15 5 10 15 9 10 18 9 10 18 9 10 18 10 19 10 19 10 19 21 22 21 22 21 22 21 22 21 22 7 9 14 7 9 14 7 9 14 8 10 15 8 10 15 8 10 15 9 10 16 9 10 16 9 10 16 9 17 9 17 9 17 5 17 5 17 5 17 8 10 18 8 10 18 8 10 18 5 10 11 5 10 11 5 10 11 6 9 16 6 9 16 6 9 16 7 19 7 19 7 19 7 9 12 7 9 12 7 9 12 3 17 3 17 3 17 3 7 11 3 7 11 3 7 11 7 8 12 7 8 12 7 8 12 7 10 11 7 10 11 4 19 4 19 4 19 5 6 11 5 6 11 5 6 11 4 5 12 4 5 12 4 5 12 5 9 12 5 9 12 4 8 12 4 8 12 4 8 12 -39.2498 20.6032 163.5866 22.0816 81.9346 -135.0821 171.1002 -129.0468 13.9366 -20.6032 39.2498 -163.5866 -81.9346 -22.0816 135.0821 129.0468 -171.1002 -13.9366 -0.5739 -59.6735 149.5983 59.8202 0.7206 -150.0075 -142.5708 158.3296 7.6014 0.5739 59.6735 -149.5983 -59.8202 -0.7206 150.0075 142.5708 -158.3296 -7.6014 -34.0694 145.9306 34.0694 -145.9306 180.0 0.0 89.4586 -21.5465 21.5466 -89.4585 160.7621 49.757 -49.757 -160.7621 -124.4974 124.4975 0.0 -59.5271 140.9352 59.5271 0.0 -159.5377 -140.9352 159.5377 0.0 -20.7877 37.8302 -166.0784 -80.2691 -21.6512 134.4402 123.432 -177.9501 -21.8587 58.7314 -0.2007 -151.5282 0.0 -58.9321 149.7404 -154.3753 146.6926 -4.6349 -32.7206 145.7462 33.3482 -148.1849 -171.3602 7.1066 32.7206 -145.7462 -33.3482 148.1849 171.3602 -7.1066 20.7877 -37.8302 166.0784 80.2691 21.6512 -134.4402 -123.432 177.9501 21.8587 -58.7314 0.2007 151.5282 0.0 58.9321 -149.7404 154.3753 -146.6926 4.6349 21.4204 -37.6641 167.3434 79.2445 20.1599 -134.8325 -132.7768 168.1386 13.1462 33.0109 -142.7939 -32.0184 152.1768 179.067 3.2622 -0.7093 58.3226 -150.2808 -58.4502 0.5817 151.9783 149.6741 -151.294 0.1026 -33.3375 145.0826 32.2556 -149.3244 179.7737 -1.8062 0.0 -58.8399 149.9288 58.8399 0.0 -151.2313 -149.9288 151.2313 0.0 38.5167 -20.9346 -166.6902 -20.0289 -79.4802 134.7643 -166.4012 134.1475 -11.608 33.3375 -32.2556 -179.7737 -145.0826 149.3244 1.8062 -33.0109 142.7939 32.0184 -152.1768 -179.067 -3.2622 37.6641 -21.4204 -167.3434 -20.1599 -79.2445 134.8325 -168.1386 132.7768 -13.1462 0.7093 -58.3226 150.2808 58.4502 -0.5817 -151.9783 -149.6741 151.294 -0.1026 32.9497 -32.9497 180.0 -147.0503 147.0503 0.0 -38.5167 20.9346 166.6902 20.0289 79.4802 -134.7643 166.4012 -134.1475 11.608 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 0.10000e-02 0.10000e-05 F 1007 791 A' A" 788 637 A' A" 2708 1798 4546.5534047759 15 2.15e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 296556 LenC2= 75790 LenP2D= 183459. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1425 RedAO= T EigKep= 1.23D-06 NBF= 788 637 NBsUse= 1425 1.00D-06 EigRej= -1.00D+00 NBFU= 788 637 Berny optimization. local minimum Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00755 0.00863 0.00982 0.01014 0.01014 0.01034 0.01157 0.01207 0.01286 0.01330 0.01355 0.01364 0.01392 0.01430 0.01518 0.01578 0.01660 0.01809 0.02118 0.02120 0.02204 0.02323 0.02416 0.02548 0.02580 0.02764 0.02847 0.02892 0.04107 0.04205 0.04278 0.04359 0.04485 0.05498 0.05654 0.06202 0.06918 0.07178 0.08297 0.08484 0.08853 0.09188 0.09589 0.10327 0.10468 0.12977 0.13076 0.13331 0.13596 0.13761 0.13853 0.14034 0.14053 0.14102 0.14901 0.14986 0.21953 0.38038 0.40157 -2.97499663e-15 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 3.36313 3.36313 3.41815 3.41815 3.13327 2.88455 3.43010 3.42687 3.43681 3.16255 4.13677 3.16255 3.42687 3.43681 4.13677 3.44379 3.19911 3.46925 4.09583 3.20138 3.48853 3.45866 4.08714 3.20138 4.05025 3.19911 3.44379 3.46925 4.09583 3.18216 4.05102 3.45866 4.08714 4.08685 1.87579 1.87579 1.82126 1.99681 1.99135 1.82126 1.99681 1.99135 1.61575 2.29453 2.29453 2.14594 1.77457 1.95077 1.96712 1.79314 1.57930 2.19626 1.97970 2.07752 2.42534 2.14274 1.95077 1.77457 1.96712 1.79314 1.57930 2.19626 1.97970 2.14274 2.07752 2.42534 1.75261 1.54105 2.29647 1.93741 1.76812 2.10437 1.95379 2.11561 2.07003 2.30762 1.56230 1.76837 2.29131 1.95452 1.78334 2.10526 1.95047 2.06064 2.28465 2.11402 1.74588 2.25068 1.74588 2.25068 2.28627 2.28627 1.75261 1.54105 2.29647 1.93741 1.76812 2.10437 1.95379 2.07003 2.11561 2.30762 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-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 3.36313 3.36313 3.41815 3.41815 3.13327 2.88455 3.43010 3.42687 3.43681 3.16255 4.13677 3.16255 3.42687 3.43681 4.13677 3.44379 3.19911 3.46925 4.09583 3.20138 3.48853 3.45866 4.08714 3.20138 4.05025 3.19911 3.44379 3.46925 4.09583 3.18216 4.05102 3.45866 4.08714 4.08685 1.87579 1.87579 1.82126 1.99681 1.99135 1.82126 1.99681 1.99135 1.61575 2.29453 2.29453 2.14594 1.77457 1.95077 1.96712 1.79314 1.57930 2.19626 1.97970 2.07752 2.42534 2.14274 1.95077 1.77457 1.96712 1.79314 1.57930 2.19626 1.97970 2.14274 2.07752 2.42534 1.75261 1.54105 2.29647 1.93741 1.76812 2.10437 1.95379 2.11561 2.07003 2.30762 1.56230 1.76837 2.29131 1.95452 1.78334 2.10526 1.95047 2.06064 2.28465 2.11402 1.74588 2.25068 1.74588 2.25068 2.28627 2.28627 1.75261 1.54105 2.29647 1.93741 1.76812 2.10437 1.95379 2.07003 2.11561 2.30762 1.72539 2.23162 1.76495 2.25783 2.25783 2.32618 1.56230 1.76837 2.29131 1.78334 2.28465 1.95452 1.95047 2.06064 2.10526 2.11402 1.58518 1.78494 2.27534 1.78494 1.95446 2.11285 2.27534 1.95446 2.05294 2.11285 1.84761 1.84761 1.83255 -0.68496 0.35943 2.85577 0.38504 1.42943 -2.35742 2.98589 -2.25290 0.24344 -0.35943 0.68496 -2.85577 -1.42943 -0.38504 2.35742 2.25290 -2.98589 -0.24344 -0.00988 -1.04145 2.61114 1.04410 0.01252 -2.61807 -2.48899 2.76262 0.13203 0.00988 1.04145 -2.61114 -1.04410 -0.01252 2.61807 2.48899 -2.76262 -0.13203 -0.59440 2.54720 0.59440 -2.54720 3.14159 0.00000 1.56247 -0.37700 0.37700 -1.56247 2.80736 0.86789 -0.86789 -2.80736 -2.17186 2.17186 -0.00000 -1.03893 2.46073 1.03893 -0.00000 -2.78353 -2.46073 2.78353 0.00000 -0.36260 0.66032 -2.89911 -1.40057 -0.37764 2.34611 2.15578 -3.10448 -0.38073 1.02513 -0.00345 -2.64437 0.00000 -1.02857 2.61369 -2.69407 2.56054 -0.08038 -0.57091 2.54403 0.58199 -2.58625 -2.99196 0.12298 0.57091 -2.54403 -0.58199 2.58625 2.99196 -0.12298 0.36260 -0.66032 2.89911 1.40057 0.37764 -2.34611 -2.15578 3.10448 0.38073 -1.02513 0.00345 2.64437 0.00000 1.02857 -2.61369 2.69407 -2.56054 0.08038 0.37349 -0.65749 2.92090 1.38280 0.35182 -2.35298 -2.31800 2.93420 0.22940 0.57596 -2.49302 -0.55893 2.65528 3.12576 0.05679 -0.01233 1.01798 -2.62312 -1.02025 0.01005 2.65214 2.61262 -2.64026 0.00182 -0.58157 2.53256 0.56307 -2.60599 3.13756 -0.03149 -0.00000 -1.02704 2.61707 1.02704 0.00000 -2.63908 -2.61707 2.63908 0.00000 0.67219 -0.36529 -2.90949 -0.34959 -1.38707 2.35191 -2.90435 2.34135 -0.20285 0.58157 -0.56307 -3.13756 -2.53256 2.60599 0.03149 -0.57596 2.49302 0.55893 -2.65528 -3.12576 -0.05679 0.65749 -0.37349 -2.92090 -0.35182 -1.38280 2.35298 -2.93420 2.31800 -0.22940 0.01233 -1.01798 2.62312 1.02025 -0.01005 -2.65214 -2.61262 2.64026 -0.00182 0.57503 -0.57503 3.14159 -2.56657 2.56657 0.00000 -0.67219 0.36529 2.90949 0.34959 1.38707 -2.35191 2.90435 -2.34135 0.20285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000002 0.000001 0.000006 0.000004 YES YES YES YES -2.128470e-15 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 9 10 20 20 2 3 4 7 8 20 3 4 5 6 13 6 7 9 14 5 8 10 15 6 9 10 16 9 17 8 9 10 18 10 19 10 11 12 21 22 1.7797 1.7797 1.8088 1.8088 1.6581 1.5264 1.8151 1.8134 1.8187 1.6736 2.1891 1.6736 1.8134 1.8187 2.1891 1.8224 1.6929 1.8359 2.1674 1.6941 1.846 1.8302 2.1628 1.6941 2.1433 1.6929 1.8224 1.8359 2.1674 1.6839 2.1437 1.8302 2.1628 2.1627 0.9926 0.9926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 2 2 2 3 3 3 4 4 7 8 1 1 1 3 3 3 4 4 5 6 1 1 1 2 2 2 6 6 7 9 1 1 1 2 2 2 5 5 8 10 2 2 2 4 4 4 6 6 9 10 2 2 3 3 5 9 1 1 1 3 3 3 8 8 9 10 1 1 4 4 7 10 3 3 3 5 5 6 6 6 7 10 4 4 4 5 5 5 7 8 8 9 1 1 21 1 1 1 1 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 20 20 20 7 8 20 4 8 20 7 20 20 20 5 6 13 4 5 13 6 13 13 13 6 9 14 7 9 14 7 14 14 14 5 10 15 8 10 15 8 15 15 15 9 10 16 6 9 16 10 16 16 16 9 17 5 17 17 17 9 10 18 8 10 18 9 18 18 18 10 19 7 19 19 19 5 10 11 7 11 7 10 11 11 11 7 9 12 7 8 12 12 9 12 12 21 22 22 104.3507 114.4089 114.0961 104.3507 114.4089 114.0961 92.5759 131.4668 131.4668 122.9535 101.6752 111.7708 112.7079 102.7391 90.487 125.8365 113.4286 119.0334 138.9617 122.7701 111.7708 101.6752 112.7079 102.7391 90.487 125.8365 113.4286 122.7701 119.0334 138.9617 100.4174 88.2955 131.5783 111.0057 101.3056 120.5714 111.9437 121.2157 118.6041 132.2172 89.513 101.32 131.2826 111.9858 102.1778 120.6226 111.7537 118.0662 130.9006 121.1246 100.0313 128.9547 100.0313 128.9547 130.9934 130.9934 100.4174 88.2955 131.5783 111.0057 101.3056 120.5714 111.9437 118.6041 121.2157 132.2172 98.8575 127.8623 101.124 129.3638 129.3638 133.2802 89.513 101.32 131.2826 102.1778 130.9006 111.9858 111.7537 118.0662 120.6226 121.1246 90.8243 102.2698 130.3674 102.2698 111.9823 121.0573 130.3674 111.9823 117.6249 121.0573 105.8604 105.8604 104.9972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 7 7 7 8 8 8 20 20 20 4 4 4 8 8 8 20 20 20 3 3 3 7 7 7 20 20 20 2 2 2 4 4 4 20 20 20 2 2 3 3 20 20 2 2 3 3 4 4 7 7 8 8 4 4 4 5 5 5 13 13 13 3 3 3 6 6 6 13 13 13 1 1 1 3 3 3 13 13 13 1 1 4 4 13 13 1 1 7 7 14 14 2 2 2 6 6 6 14 14 14 1 1 1 2 2 2 14 14 14 1 1 1 8 8 8 15 15 15 2 2 5 5 15 15 1 1 1 2 2 2 15 15 15 4 4 10 10 16 16 2 2 2 4 4 4 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 17 17 17 3 3 9 9 18 18 1 1 1 8 8 8 18 18 18 1 1 1 3 3 3 18 18 18 1 1 1 19 19 19 3 3 3 6 6 6 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 20 20 20 20 20 20 20 20 20 20 3 3 3 3 3 3 3 3 3 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 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 6 13 5 6 13 5 6 13 6 9 14 6 9 14 6 9 14 5 10 15 5 10 15 5 10 15 9 10 18 9 10 18 9 10 18 10 19 10 19 10 19 21 22 21 22 21 22 21 22 21 22 7 9 14 7 9 14 7 9 14 8 10 15 8 10 15 8 10 15 9 10 16 9 10 16 9 10 16 9 17 9 17 9 17 5 17 5 17 5 17 8 10 18 8 10 18 8 10 18 5 10 11 5 10 11 5 10 11 6 9 16 6 9 16 6 9 16 7 19 7 19 7 19 7 9 12 7 9 12 7 9 12 3 17 3 17 3 17 3 7 11 3 7 11 3 7 11 7 8 12 7 8 12 7 8 12 7 10 11 7 10 11 4 19 4 19 4 19 5 6 11 5 6 11 5 6 11 4 5 12 4 5 12 4 5 12 5 9 12 5 9 12 4 8 12 4 8 12 4 8 -39.2453 20.5939 163.6234 22.061 81.9003 -135.0703 171.0792 -129.0816 13.9479 -20.5939 39.2453 -163.6234 -81.9003 -22.061 135.0703 129.0816 -171.0792 -13.9479 -0.5658 -59.6708 149.6072 59.8224 0.7174 -150.0045 -142.6084 158.2866 7.5647 0.5658 59.6708 -149.6072 -59.8224 -0.7174 150.0045 142.6084 -158.2866 -7.5647 -34.0564 145.9436 34.0564 -145.9436 180.0 0.0 89.5231 -21.6003 21.6003 -89.5231 160.85 49.7266 -49.7266 -160.85 -124.4383 124.4383 0.0 -59.5263 140.9892 59.5263 0.0 -159.4845 -140.9892 159.4845 0.0 -20.7755 37.8337 -166.1069 -80.2465 -21.6372 134.4221 123.5171 -177.8736 -21.8143 58.7354 -0.1974 -151.5112 0.0 -58.9328 149.7534 -154.359 146.7082 -4.6056 -32.7107 145.7623 33.3457 -148.1814 -171.4266 7.0464 32.7107 -145.7623 -33.3457 148.1814 171.4266 -7.0464 20.7755 -37.8337 166.1069 80.2465 21.6372 -134.4221 -123.5171 177.8736 21.8143 -58.7354 0.1974 151.5112 0.0 58.9328 -149.7534 154.359 -146.7082 4.6056 21.3995 -37.6714 167.3551 79.2288 20.1579 -134.8156 -132.8119 168.1173 13.1437 32.9998 -142.8395 -32.0242 152.1366 179.0929 3.2536 -0.7062 58.3259 -150.2939 -58.456 0.576 151.9563 149.6923 -151.2757 0.1045 -33.3214 145.1053 32.2614 -149.312 179.7692 -1.8041 0.0 -58.8452 149.9468 58.8452 0.0 -151.2079 -149.9468 151.2079 0.0 38.5139 -20.9295 -166.7013 -20.0302 -79.4735 134.7546 -166.4073 134.1494 -11.6224 33.3214 -32.2614 -179.7692 -145.1053 149.312 1.8041 -32.9998 142.8395 32.0242 -152.1366 -179.0929 -3.2536 37.6714 -21.3995 -167.3551 -20.1579 -79.2288 134.8156 -168.1173 132.8119 -13.1437 0.7062 -58.3259 150.2939 58.456 -0.576 -151.9563 -149.6923 151.2757 -0.1045 32.9465 -32.9465 180.0 -147.0535 147.0535 0.0 -38.5139 20.9295 166.7013 20.0302 79.4735 -134.7546 166.4073 -134.1494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3(BJ) -0.1676650830 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1266.2496299999998 AuxInfo=1/0/N:6,8,5,9,10,2,3,4,7,1,17,19,16,11,12,13,14,15,18,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.3/rA:22B6B6B6B6B6B5B6B5B6B6IIIIIIIIIO3HH/rB:s1;s1s2;s1s2;s2s4;s2s3s5;s1s3;s1s4s7;s3s5s6s7;s4s5s7s8s9;s9;s10;s2;s3;s4;s5;s6;s7;s8;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.779737 0.000000 1.779737 1.815406 0.000000 1.809049 1.813633 2.835079 0.000000 2.790389 1.819037 2.580853 1.822694 0.000000 2.860292 1.674142 1.674142 2.916952 1.694902 0.000000 1.809049 2.835079 1.813633 2.615616 2.855101 2.916952 0.000000 1.658451 2.891337 2.891337 1.693640 2.915234 3.683373 1.693640 0.000000 2.790389 2.580853 1.819037 2.855101 1.846368 1.694902 1.822694 2.915234 0.000000 2.538842 2.822498 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3.54947 3.55398 3.55858 3.56784 3.56796 3.56876 3.57036 3.57464 3.57689 3.58842 3.59521 3.59621 3.60244 3.60285 3.60586 3.60967 3.61384 3.61854 3.61968 3.62492 3.62558 3.62954 3.63483 3.63616 3.64254 3.64555 3.65014 3.65432 3.65847 3.66112 3.67437 3.68020 3.68210 3.68248 3.68378 3.69752 3.70204 3.70650 3.71979 3.72745 3.72955 3.73078 3.73901 3.73907 3.75225 3.75862 3.76302 3.77334 3.77616 3.78564 3.79595 3.79631 3.81092 3.81232 3.81805 3.82814 3.83371 3.84991 3.85334 3.85706 3.86556 3.86696 3.87620 3.88340 3.89083 3.90308 3.90675 3.90805 3.92559 3.92993 3.93932 3.94982 3.95170 3.96666 3.98452 3.99784 4.00964 4.01112 4.01657 4.03242 4.03960 4.04965 4.06506 4.07134 4.08621 4.09051 4.11315 4.12318 4.12609 4.13403 4.15251 4.15330 4.15682 4.17630 4.18436 4.19523 4.20408 4.20526 4.20900 4.22550 4.23432 4.23955 4.25310 4.25641 4.26633 4.27100 4.27813 4.28789 4.28895 4.31323 4.31912 4.32368 4.32991 4.33067 4.33711 4.34827 4.35366 4.35494 4.36036 4.37412 4.38343 4.39289 4.39823 4.41034 4.41660 4.42841 4.44110 4.44337 4.45564 4.45582 4.49181 4.49622 4.50557 4.52060 4.52226 4.52895 4.54716 4.54896 4.55633 4.58187 4.58386 4.58988 4.59272 4.59656 4.61040 4.61576 4.61874 4.63597 4.64742 4.66734 4.67118 4.67459 4.69447 4.69922 4.72084 4.72483 4.72725 4.73487 4.75341 4.75450 4.77354 4.77463 4.77737 4.78672 4.79121 4.79357 4.80590 4.82653 4.84817 4.85004 4.86597 4.88263 4.89654 4.90376 4.93021 4.93536 4.94665 4.96114 4.97752 4.98476 4.99473 5.01528 5.03904 5.05576 5.06467 5.08535 5.08785 5.10488 5.11225 5.12821 5.12840 5.15572 5.17208 5.19038 5.19358 5.19896 5.20412 5.21613 5.23133 5.24539 5.26745 5.27356 5.28298 5.30975 5.31401 5.34890 5.35135 5.36202 5.38816 5.39377 5.41439 5.41768 5.42144 5.42738 5.43712 5.44096 5.45645 5.46797 5.48700 5.49685 5.50387 5.50779 5.52657 5.53778 5.54100 5.54963 5.56202 5.57178 5.59219 5.60657 5.61948 5.62338 5.63759 5.64116 5.65365 5.66877 5.66973 5.69561 5.71128 5.71346 5.71806 5.73851 5.75408 5.77178 5.78652 5.79851 5.83061 5.83719 5.85407 5.86908 5.87164 5.89579 5.89633 5.90158 5.91432 5.92509 5.95041 5.95605 5.98194 5.98460 5.99851 6.00642 6.01484 6.03083 6.03364 6.04538 6.06814 6.08222 6.12218 6.13434 6.14910 6.16903 6.18818 6.20088 6.20179 6.21615 6.22436 6.24043 6.29360 6.29406 6.31354 6.33525 6.34389 6.36007 6.37655 6.39789 6.41132 6.43488 6.45835 6.50989 6.55461 6.64894 6.65124 6.69492 6.70680 6.74374 6.74573 6.79775 6.84738 7.13581 7.15263 7.25787 7.30864 7.31197 7.34428 7.36462 7.39412 7.41020 7.41428 7.47414 7.51597 7.51920 7.55508 7.58651 7.59990 7.65032 7.75753 7.76234 7.92831 8.19768 8.27416 8.33354 8.35851 8.41546 8.42716 8.57633 8.60632 8.74782 8.83277 8.92679 8.95948 9.06857 9.16301 9.93106 10.18736 10.32142 10.47156 10.73031 10.75459 11.09907 11.28148 11.50954 11.51387 11.51571 11.52130 11.52757 11.52835 11.53417 11.53509 11.53909 11.54107 11.54269 11.54380 11.54483 11.54634 11.54940 11.55600 11.55828 11.56134 11.56733 11.58965 11.59112 11.60197 11.60439 11.60949 11.61004 11.61827 11.62210 11.62265 11.62351 11.62671 11.63287 11.63900 11.64003 11.64165 11.64237 11.65173 11.65478 11.65867 11.69077 11.70790 11.71278 11.72015 11.72470 11.72744 11.72797 11.72868 11.73705 11.74084 11.74112 11.74871 11.75065 11.75588 11.75651 11.75855 11.77309 11.77680 11.81018 11.85121 11.89146 11.90290 11.90697 11.91738 11.92969 11.94166 11.97989 11.98023 11.98422 12.16667 12.16890 12.35211 12.68910 12.75149 13.22883 13.60377 13.85354 13.87709 14.91485 15.02003 15.04080 15.05351 15.07509 15.08413 15.12592 15.14960 15.22089 15.22746 16.27088 16.49910 20.29265 20.46914 20.54236 20.56458 20.59804 20.61498 20.63518 20.67322 20.72570 20.91859 39.73895 39.74327 39.75138 39.75199 39.75980 39.76471 39.76563 39.76607 39.76646 39.77109 39.77355 39.77762 39.77923 39.78236 39.78252 39.79659 39.79916 39.80520 39.90485 39.92913 39.92984 39.96035 39.96590 39.96997 40.00712 40.00781 40.01178 48.98582 79.49750 79.53817 79.55258 79.59227 79.59703 79.65312 79.69041 79.76975 79.78396 103.21779 103.30431 103.41456 103.47285 103.49903 103.50129 103.50364 103.56252 103.59985 103.80916 254.13901 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B B B B B B B B B B I I I I I I I I I O H H -1.208246 0.331388 0.331388 0.374168 0.261768 0.298480 0.374168 0.471464 0.261768 0.079681 -0.312499 -0.316307 -0.328062 -0.328062 -0.291830 -0.312499 -0.210816 -0.291830 -0.208375 -0.444493 0.234372 0.234372 -1.00000 5.0636 -1.4026 0.0000 5.2542 -319.6681 -350.3595 -340.0418 -5.2456 -0.0000 -0.0000 17.0217 -13.6697 -3.3520 -5.2456 -0.0000 -0.0000 29.9197 -14.5920 -0.0000 -22.4066 -10.3723 -0.0000 -13.3182 -12.5593 0.0000 -0.0000 -6388.8695 -9264.3307 -7827.2847 -67.8450 -0.0000 -56.6042 0.0000 0.0000 0.0000 -2665.3852 -2401.2074 -2829.2892 0.0000 -0.0000 -31.1526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1266.2496299999998 AuxInfo=1/0/N:6,8,5,9,10,2,3,4,7,1,17,19,16,11,12,13,14,15,18,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.3/rA:22B6B6B6B6B6B5B6B5B6B6IIIIIIIIIO3HH/rB:s1;s1s2;s1s2;s2s4;s2s3s5;s1s3;s1s4s7;s3s5s6s7;s4s5s7s8s9;s9;s10;s2;s3;s4;s5;s6;s7;s8;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.779694 0.000000 1.779694 1.815130 0.000000 1.808808 1.813419 2.834582 0.000000 2.790143 1.818682 2.580392 1.822373 0.000000 2.859622 1.673551 1.673551 2.915924 1.694096 0.000000 1.808808 2.834582 1.813419 2.614892 2.854516 2.915924 0.000000 1.658055 2.890553 2.890553 1.692898 2.914227 3.681679 1.692898 0.000000 2.790143 2.580392 1.818682 2.854516 1.846049 1.694096 1.822373 2.914227 0.000000 2.538619 2.822082 2.822082 1.835850 1.830245 2.918568 1.835850 1.683928 1.830245 0.000000 4.864183 4.654834 3.629852 4.924167 3.648850 3.315955 3.466161 4.764417 2.162823 3.481365 0.000000 4.614033 4.894117 4.894117 3.631878 3.480081 4.773369 3.631878 3.299997 3.480081 2.162667 4.081189 0.000000 3.311693 2.189087 3.569248 3.454528 3.755741 3.399825 4.835587 4.650868 4.710457 4.925512 6.671787 6.922152 0.000000 3.311693 3.569248 2.189087 4.835587 4.710457 3.399825 3.454528 4.650868 3.755741 4.925512 4.901966 6.922152 4.378437 0.000000 3.629469 3.461839 4.901802 2.167419 3.480352 4.762039 4.695470 3.328200 4.935721 3.662710 6.899429 4.693156 4.042263 6.737262 0.000000 4.864183 3.629852 4.654834 3.466161 2.162823 3.315955 4.924167 4.764417 3.648850 3.481365 4.678263 4.081189 4.901966 6.671787 4.069640 0.000000 4.859523 3.450323 3.450323 4.925726 3.496755 2.143298 4.925726 5.824020 3.496755 4.951009 4.128254 6.535638 4.215037 4.215037 6.473020 4.128254 0.000000 3.629469 4.901802 3.461839 4.695470 4.935721 4.762039 2.167419 3.328200 3.480352 3.662710 4.069640 4.693156 6.737262 4.042263 6.634972 6.899429 6.473020 0.000000 3.421660 4.877905 4.877905 3.473446 4.949441 5.822302 3.473446 2.143709 4.949441 3.518620 6.530299 4.171544 6.261938 6.261938 4.098793 6.530299 7.962546 4.098793 0.000000 1.526436 2.777682 2.777682 3.042766 4.206579 4.028628 3.042766 2.798674 4.206579 4.027515 6.196023 6.020668 3.332710 3.332710 4.288442 6.196023 5.758237 4.288442 3.826308 0.000000 2.035559 3.146013 2.653038 3.763899 4.622084 4.089991 3.169943 3.411444 4.296065 4.485288 6.109014 6.520226 3.661950 2.552240 5.211593 6.684925 5.627291 4.087879 4.500039 0.992628 0.000000 2.035559 2.653038 3.146013 3.169943 4.296065 4.089991 3.763899 3.411444 4.622084 4.485288 6.684925 6.520226 2.552240 3.661950 4.087879 6.109014 5.627291 5.211593 4.500039 0.992628 1.574979 0.000000 B10H2I9O(1-) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1266.2496299999998 AuxInfo=1/0/N:6,8,5,9,10,2,3,4,7,1,17,19,16,11,12,13,14,15,18,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.3/rA:22B6B6B6B6B6B5B6B5B6B6IIIIIIIIIO3HH/rB:s1;s1s2;s1s2;s2s4;s2s3s5;s1s3;s1s4s7;s3s5s6s7;s4s5s7s8s9;s9;s10;s2;s3;s4;s5;s6;s7;s8;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.0511455 0.0467604 0.0425587 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1778 1778 1778 1778 1778 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 296556 LenC2= 75797 LenP2D= 183497. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1425 RedAO= T EigKep= 1.22D-06 NBF= 788 637 NBsUse= 1425 1.00D-06 EigRej= -1.00D+00 NBFU= 788 637 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1778 1778 1778 1778 1778 MxSgAt= 22 MxSgA2= 22. 1 = 4.99D-02 ExpMax= 1.17D+05 ExpMxC= 1.13D+03 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A") 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Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 9651 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 8589934592 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 45 IRICut= 112 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 45 NMatS0= 45 NMatT0= 0 NMatD0= 45 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 85.35% of shell-pairs survive, threshold= 0.20 IRatSp=85. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 48. 45 vectors produced by pass 0 Test12= 3.82D-13 2.08D-09 XBig12= 2.05D-01 7.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.82D-13 2.08D-09 XBig12= 1.15D-01 3.49D-02. 45 vectors produced by pass 2 Test12= 3.82D-13 2.08D-09 XBig12= 4.85D-03 5.50D-03. 45 vectors produced by pass 3 Test12= 3.82D-13 2.08D-09 XBig12= 4.51D-04 1.60D-03. 45 vectors produced by pass 4 Test12= 3.82D-13 2.08D-09 XBig12= 1.82D-05 3.45D-04. 45 vectors produced by pass 5 Test12= 3.82D-13 2.08D-09 XBig12= 4.06D-07 4.75D-05. 45 vectors produced by pass 6 Test12= 3.82D-13 2.08D-09 XBig12= 6.96D-09 5.32D-06. 45 vectors produced by pass 7 Test12= 3.82D-13 2.08D-09 XBig12= 6.90D-11 6.45D-07. 28 vectors produced by pass 8 Test12= 3.82D-13 2.08D-09 XBig12= 5.51D-13 7.78D-08. 2 vectors produced by pass 9 Test12= 3.82D-13 2.08D-09 XBig12= 3.39D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 390 with 48 vectors. FullF1: Do perturbations 4 to 48. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 771.102 3.869 813.340 -0.000 -0.000 798.884 1.99216486e+00 -5.51827673e-01 5.37082060e-14 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 5 5 5 5 5 5 5 5 5 53 53 53 53 53 53 53 53 53 8 1 1 0.000100221 -0.000000000 -0.000415755 -0.000194246 -0.000079425 -0.000075366 -0.000194246 0.000079425 -0.000075366 0.000154987 -0.000109997 -0.000055549 -0.000163801 -0.000122465 0.000137765 0.000095778 -0.000000000 -0.000040755 0.000154987 0.000109997 -0.000055549 -0.000093761 -0.000000000 0.000055838 -0.000163801 0.000122465 0.000137765 0.000240412 -0.000000000 0.000068875 0.000099269 -0.000280923 -0.000312187 -0.000292005 0.000000000 -0.000316059 0.000193206 0.000211955 0.000318433 0.000193206 -0.000211955 0.000318433 -0.000159338 0.000390219 0.000075541 0.000099269 0.000280923 -0.000312187 0.000469761 -0.000000000 -0.000113617 -0.000159338 -0.000390219 0.000075541 -0.000426379 0.000000000 0.000189071 -0.000531772 0.000000000 0.000248148 0.000288795 -0.000409329 0.000073490 0.000288795 0.000409329 0.000073490 0.000531772 0.000219072 (Enter /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/l716.exe) Closed 1 1 1 -3005.98292703165 -3005.98292703181 -0.000000000157 -3005.98292703166 0.000000000146 -3005.98292703205 -0.000000000384 -3005.98292703185 0.000000000196 -3005.98292703196 -0.000000000112 -3005.98292703188 0.000000000084 -3005.98292703184 0.000000000037 -3005.98292703 8 1.345755920033e+03 -1.556379703543e+04 6.663297393788e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8583408140 LenY= 8580173538 Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/l716.exe) PT2941812.800S Fri Feb 5 03:21:36 2021 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B B B B B B B B B B I I I I I I I I I O -1.208246 0.331388 0.331388 0.374168 0.261768 0.298480 0.374168 0.471464 0.261768 0.079681 -0.312499 -0.316307 -0.328062 -0.328062 -0.291830 -0.312499 -0.210816 -0.291830 -0.208375 0.024251 -1.00000 -19.18670 -6.75815 -6.75815 -6.73150 -6.73150 -6.73059 -6.72791 -6.72415 -6.72415 -6.72265 -6.72061 -6.70077 -6.70057 -6.69953 -6.69953 -6.69633 -6.69615 -6.69426 -6.66309 -6.66300 -4.77965 -4.77965 -4.77349 -4.77349 -4.77176 -4.77175 -4.75385 -4.75385 -4.75280 -4.75011 -4.74654 -4.74654 -4.74594 -4.74594 -4.74517 -4.74517 -4.74507 -4.74485 -4.74458 -4.74205 -4.74204 -4.73853 -4.73853 -4.73786 -4.73786 -4.73699 -4.73638 -1.82870 -1.82870 -1.82683 -1.82683 -1.82528 -1.82528 -1.81990 -1.81990 -1.81985 -1.81985 -1.80278 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11.55623 11.55853 11.56158 11.56957 11.59000 11.59178 11.60240 11.60487 11.61008 11.61042 11.61870 11.62250 11.62300 11.62392 11.62718 11.63318 11.63955 11.64068 11.64210 11.64289 11.65219 11.65551 11.65910 11.69141 11.70875 11.71354 11.72081 11.72520 11.72809 11.72855 11.72924 11.73777 11.74166 11.74196 11.74961 11.75151 11.75679 11.75747 11.75937 11.77404 11.77776 11.81397 11.85277 11.89304 11.90458 11.90835 11.91904 11.93124 11.94346 11.98019 11.98139 11.98586 12.17064 12.17102 12.35251 12.69472 12.75401 13.23513 13.60826 13.85917 13.88292 14.91590 15.02152 15.04278 15.05519 15.07660 15.08624 15.12753 15.15144 15.22301 15.23000 16.28309 16.50642 20.29478 20.47194 20.54574 20.56795 20.60092 20.61813 20.63838 20.67653 20.72988 20.92148 39.73930 39.74348 39.75156 39.75224 39.76001 39.76492 39.76594 39.76639 39.76671 39.77138 39.77387 39.77793 39.77954 39.78266 39.78286 39.79693 39.79949 39.80553 39.90583 39.93014 39.93078 39.96137 39.96702 39.97100 40.00817 40.00892 40.01309 48.99019 79.49915 79.54036 79.55483 79.59471 79.59869 79.65484 79.69253 79.77226 79.78697 103.22037 103.30767 103.41868 103.47670 103.50299 103.50455 103.50724 103.56627 103.60475 103.81252 254.14406 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B B B B B B B B B B I I I I I I I I I O H H -1.212769 0.332201 0.332201 0.374678 0.261726 0.298482 0.374678 0.471254 0.261726 0.078674 -0.312322 -0.316076 -0.327740 -0.327740 -0.291515 -0.312322 -0.210538 -0.291515 -0.208110 -0.444043 0.234535 0.234535 -1.00000 1-A'. 1.99557950e+00 -5.48936841e-01 1.42108547e-14 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0723 -1.3953 -0.0000 5.2607 -319.5573 -350.3501 -340.0171 -5.2292 0.0000 -0.0000 17.0842 -13.7086 -3.3756 -5.2292 0.0000 -0.0000 30.0730 -14.5496 -0.0000 -22.5210 -10.2876 -0.0000 -13.4145 -12.5266 -0.0000 -0.0000 -6377.6614 -9255.9931 -7821.5039 -67.5251 -0.0000 -56.6626 0.0000 -0.0000 -0.0000 -2662.5467 -2398.7254 -2826.9235 -0.0000 -0.0000 -31.1483 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(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A") 0 1-A' -3005.982927 2.849E-11 3.17E-8 -10.1920435,-2.5096706,12.7017142,0.,3.8877768,0. CS [SG(B4I3O1),X(B6H2I6)] -0.5489368 0. -1.9955795 -0.000000025 -0.000000000 -0.000000010 -0.000000012 -0.000000005 0.000000015 -0.000000012 0.000000005 0.000000015 0.000000003 -0.000000003 -0.000000018 0.000000031 -0.000000003 0.000000012 0.000000013 0.000000000 0.000000042 0.000000003 0.000000003 -0.000000018 -0.000000000 0.000000000 -0.000000042 0.000000031 0.000000003 0.000000012 0.000000032 0.000000000 -0.000000023 0.000000068 -0.000000002 0.000000016 0.000000065 0.000000000 -0.000000060 -0.000000038 0.000000003 0.000000053 -0.000000038 -0.000000003 0.000000053 -0.000000006 0.000000003 -0.000000034 0.000000068 0.000000002 0.000000016 0.000000035 0.000000000 0.000000085 -0.000000006 -0.000000003 -0.000000034 -0.000000026 0.000000000 -0.000000084 -0.000000064 0.000000000 -0.000000002 -0.000000061 -0.000000000 0.000000002 -0.000000061 0.000000000 0.000000002 1266.2496299999998 AuxInfo=1/0/N:6,8,5,9,10,2,3,4,7,1,17,19,16,11,12,13,14,15,18,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.3/rA:22B6B6B6B6B6B5B6B5B6B6IIIIIIIIIO3HH/rB:s1;s1s2;s1s2;s2s4;s2s3s5;s1s3;s1s4s7;s3s5s6s7;s4s5s7s8s9;s9;s10;s2;s3;s4;s5;s6;s7;s8;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GALAXY122 HU716XARE [B10I9-H2O](1-) 2-H2O_2 ES64L-G16RevC.01 34 CS[SG(B4I3O),X(B6H2I6)] RB3LYP def2QZVPP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2QZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1266.2496299999998 AuxInfo=1/0/N:6,8,5,9,10,2,3,4,7,1,17,19,16,11,12,13,14,15,18,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.3/rA:22B6B6B6B6B6B5B6B5B6B6IIIIIIIIIO3HH/rB:s1;s1s2;s1s2;s2s4;s2s3s5;s1s3;s1s4s7;s3s5s6s7;s4s5s7s8s9;s9;s10;s2;s3;s4;s5;s6;s7;s8;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; [B10I9-H2O](1-) 2-H2O_2 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 11 11 11 11 11 11 11 11 11 127 127 127 127 127 127 127 127 127 16 1 1 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 15.9949146 1.0078250 1.0078250 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 0 1 1 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5.6000000 1.0000000 1.0000000 (Enter /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/l101.exe) Structure from the checkpoint file: "/nfs/user/hu716xare/g16/chk/B10I9-2H2O_2_QZ.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 9 10 20 20 2 3 4 7 8 20 3 4 5 6 13 6 7 9 14 5 8 10 15 6 9 10 16 9 17 8 9 10 18 10 19 10 11 12 21 22 1.7797 1.7797 1.8088 1.8088 1.6581 1.5264 1.8151 1.8134 1.8187 1.6736 2.1891 1.6736 1.8134 1.8187 2.1891 1.8224 1.6929 1.8359 2.1674 1.6941 1.846 1.8302 2.1628 1.6941 2.1433 1.6929 1.8224 1.8359 2.1674 1.6839 2.1437 1.8302 2.1628 2.1627 0.9926 0.9926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 2 2 2 3 3 3 4 4 7 8 1 1 1 3 3 3 4 4 5 6 1 1 1 2 2 2 6 6 7 9 1 1 1 2 2 2 5 5 8 10 2 2 2 4 4 4 6 6 9 10 2 2 3 3 5 9 1 1 1 3 3 3 8 8 9 10 1 1 4 4 7 10 3 3 3 5 5 6 6 6 7 10 4 4 4 5 5 5 7 8 8 9 1 1 21 1 1 1 1 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 20 20 20 7 8 20 4 8 20 7 20 20 20 5 6 13 4 5 13 6 13 13 13 6 9 14 7 9 14 7 14 14 14 5 10 15 8 10 15 8 15 15 15 9 10 16 6 9 16 10 16 16 16 9 17 5 17 17 17 9 10 18 8 10 18 9 18 18 18 10 19 7 19 19 19 5 10 11 7 11 7 10 11 11 11 7 9 12 7 8 12 12 9 12 12 21 22 22 104.3507 114.4089 114.0961 104.3507 114.4089 114.0961 92.5759 131.4668 131.4668 122.9535 101.6752 111.7708 112.7079 102.7391 90.487 125.8365 113.4286 119.0334 138.9617 122.7701 111.7708 101.6752 112.7079 102.7391 90.487 125.8365 113.4286 122.7701 119.0334 138.9617 100.4174 88.2955 131.5783 111.0057 101.3056 120.5714 111.9437 121.2157 118.6041 132.2172 89.513 101.32 131.2826 111.9858 102.1778 120.6226 111.7537 118.0662 130.9006 121.1246 100.0313 128.9547 100.0313 128.9547 130.9934 130.9934 100.4174 88.2955 131.5783 111.0057 101.3056 120.5714 111.9437 118.6041 121.2157 132.2172 98.8575 127.8623 101.124 129.3638 129.3638 133.2802 89.513 101.32 131.2826 102.1778 130.9006 111.9858 111.7537 118.0662 120.6226 121.1246 90.8243 102.2698 130.3674 102.2698 111.9823 121.0573 130.3674 111.9823 117.6249 121.0573 105.8604 105.8604 104.9972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 7 7 7 8 8 8 20 20 20 4 4 4 8 8 8 20 20 20 3 3 3 7 7 7 20 20 20 2 2 2 4 4 4 20 20 20 2 2 3 3 20 20 2 2 3 3 4 4 7 7 8 8 4 4 4 5 5 5 13 13 13 3 3 3 6 6 6 13 13 13 1 1 1 3 3 3 13 13 13 1 1 4 4 13 13 1 1 7 7 14 14 2 2 2 6 6 6 14 14 14 1 1 1 2 2 2 14 14 14 1 1 1 8 8 8 15 15 15 2 2 5 5 15 15 1 1 1 2 2 2 15 15 15 4 4 10 10 16 16 2 2 2 4 4 4 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 17 17 17 3 3 9 9 18 18 1 1 1 8 8 8 18 18 18 1 1 1 3 3 3 18 18 18 1 1 1 19 19 19 3 3 3 6 6 6 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 20 20 20 20 20 20 20 20 20 20 3 3 3 3 3 3 3 3 3 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 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 6 13 5 6 13 5 6 13 6 9 14 6 9 14 6 9 14 5 10 15 5 10 15 5 10 15 9 10 18 9 10 18 9 10 18 10 19 10 19 10 19 21 22 21 22 21 22 21 22 21 22 7 9 14 7 9 14 7 9 14 8 10 15 8 10 15 8 10 15 9 10 16 9 10 16 9 10 16 9 17 9 17 9 17 5 17 5 17 5 17 8 10 18 8 10 18 8 10 18 5 10 11 5 10 11 5 10 11 6 9 16 6 9 16 6 9 16 7 19 7 19 7 19 7 9 12 7 9 12 7 9 12 3 17 3 17 3 17 3 7 11 3 7 11 3 7 11 7 8 12 7 8 12 7 8 12 7 10 11 7 10 11 4 19 4 19 4 19 5 6 11 5 6 11 5 6 11 4 5 12 4 5 12 4 5 12 5 9 12 5 9 12 4 8 12 4 8 12 4 8 12 -39.2453 20.5939 163.6234 22.061 81.9003 -135.0703 171.0792 -129.0816 13.9479 -20.5939 39.2453 -163.6234 -81.9003 -22.061 135.0703 129.0816 -171.0792 -13.9479 -0.5658 -59.6708 149.6072 59.8224 0.7174 -150.0045 -142.6084 158.2866 7.5647 0.5658 59.6708 -149.6072 -59.8224 -0.7174 150.0045 142.6084 -158.2866 -7.5647 -34.0564 145.9436 34.0564 -145.9436 180.0 0.0 89.5231 -21.6003 21.6003 -89.5231 160.85 49.7266 -49.7266 -160.85 -124.4383 124.4383 0.0 -59.5263 140.9892 59.5263 0.0 -159.4845 -140.9892 159.4845 0.0 -20.7755 37.8337 -166.1069 -80.2465 -21.6372 134.4221 123.5171 -177.8736 -21.8143 58.7354 -0.1974 -151.5112 0.0 -58.9328 149.7534 -154.359 146.7082 -4.6056 -32.7107 145.7623 33.3457 -148.1814 -171.4266 7.0464 32.7107 -145.7623 -33.3457 148.1814 171.4266 -7.0464 20.7755 -37.8337 166.1069 80.2465 21.6372 -134.4221 -123.5171 177.8736 21.8143 -58.7354 0.1974 151.5112 0.0 58.9328 -149.7534 154.359 -146.7082 4.6056 21.3995 -37.6714 167.3551 79.2288 20.1579 -134.8156 -132.8119 168.1173 13.1437 32.9998 -142.8395 -32.0242 152.1366 179.0929 3.2536 -0.7062 58.3259 -150.2939 -58.456 0.576 151.9563 149.6923 -151.2757 0.1045 -33.3214 145.1053 32.2614 -149.312 179.7692 -1.8041 0.0 -58.8452 149.9468 58.8452 0.0 -151.2079 -149.9468 151.2079 0.0 38.5139 -20.9295 -166.7013 -20.0302 -79.4735 134.7546 -166.4073 134.1494 -11.6224 33.3214 -32.2614 -179.7692 -145.1053 149.312 1.8041 -32.9998 142.8395 32.0242 -152.1366 -179.0929 -3.2536 37.6714 -21.3995 -167.3551 -20.1579 -79.2288 134.8156 -168.1173 132.8119 -13.1437 0.7062 -58.3259 150.2939 58.456 -0.576 -151.9563 -149.6923 151.2757 -0.1045 32.9465 -32.9465 180.0 -147.0535 147.0535 0.0 -38.5139 20.9295 166.7013 20.0302 79.4735 -134.7546 166.4073 -134.1494 11.6224 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00234 0.00757 0.00866 0.00986 0.01016 0.01018 0.01036 0.01159 0.01211 0.01289 0.01334 0.01359 0.01368 0.01395 0.01435 0.01522 0.01583 0.01663 0.01815 0.02124 0.02128 0.02210 0.02328 0.02422 0.02549 0.02585 0.02765 0.02840 0.02886 0.04118 0.04216 0.04289 0.04370 0.04497 0.05513 0.05666 0.06218 0.06933 0.07191 0.08329 0.08513 0.08879 0.09214 0.09606 0.10357 0.10486 0.13027 0.13092 0.13393 0.13630 0.13832 0.13937 0.14111 0.14144 0.14159 0.14986 0.15071 0.22047 0.38298 0.40389 Angle between quadratic step and forces= 90.00 degrees. 1 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 3.36313 3.36313 3.41815 3.41815 3.13327 2.88455 3.43010 3.42687 3.43681 3.16255 4.13677 3.16255 3.42687 3.43681 4.13677 3.44379 3.19911 3.46925 4.09583 3.20138 3.48853 3.45866 4.08714 3.20138 4.05025 3.19911 3.44379 3.46925 4.09583 3.18216 4.05102 3.45866 4.08714 4.08685 1.87579 1.87579 1.82126 1.99681 1.99135 1.82126 1.99681 1.99135 1.61575 2.29453 2.29453 2.14594 1.77457 1.95077 1.96712 1.79314 1.57930 2.19626 1.97970 2.07752 2.42534 2.14274 1.95077 1.77457 1.96712 1.79314 1.57930 2.19626 1.97970 2.14274 2.07752 2.42534 1.75261 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-2.78353 -2.46073 2.78353 0.00000 -0.36260 0.66032 -2.89911 -1.40057 -0.37764 2.34611 2.15578 -3.10448 -0.38073 1.02513 -0.00345 -2.64437 0.00000 -1.02857 2.61369 -2.69407 2.56054 -0.08038 -0.57091 2.54403 0.58199 -2.58625 -2.99196 0.12298 0.57091 -2.54403 -0.58199 2.58625 2.99196 -0.12298 0.36260 -0.66032 2.89911 1.40057 0.37764 -2.34611 -2.15578 3.10448 0.38073 -1.02513 0.00345 2.64437 0.00000 1.02857 -2.61369 2.69407 -2.56054 0.08038 0.37349 -0.65749 2.92090 1.38280 0.35182 -2.35298 -2.31800 2.93420 0.22940 0.57596 -2.49302 -0.55893 2.65528 3.12576 0.05679 -0.01233 1.01798 -2.62312 -1.02025 0.01005 2.65214 2.61262 -2.64026 0.00182 -0.58157 2.53256 0.56307 -2.60599 3.13756 -0.03149 -0.00000 -1.02704 2.61707 1.02704 -0.00000 -2.63908 -2.61707 2.63908 0.00000 0.67219 -0.36529 -2.90949 -0.34959 -1.38707 2.35191 -2.90435 2.34135 -0.20285 0.58157 -0.56307 -3.13756 -2.53256 2.60599 0.03149 -0.57596 2.49302 0.55893 -2.65528 -3.12576 -0.05679 0.65749 -0.37349 -2.92090 -0.35182 -1.38280 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.36313 3.36313 3.41815 3.41815 3.13327 2.88455 3.43010 3.42687 3.43681 3.16255 4.13677 3.16255 3.42687 3.43681 4.13677 3.44379 3.19911 3.46925 4.09583 3.20138 3.48853 3.45866 4.08714 3.20138 4.05025 3.19911 3.44379 3.46925 4.09583 3.18216 4.05102 3.45866 4.08714 4.08685 1.87579 1.87579 1.82126 1.99681 1.99135 1.82126 1.99681 1.99135 1.61575 2.29453 2.29453 2.14594 1.77457 1.95077 1.96712 1.79314 1.57930 2.19626 1.97970 2.07752 2.42534 2.14274 1.95077 1.77457 1.96712 1.79314 1.57930 2.19626 1.97970 2.14274 2.07752 2.42534 1.75261 1.54105 2.29647 1.93742 1.76812 2.10437 1.95379 2.11561 2.07003 2.30762 1.56230 1.76837 2.29131 1.95452 1.78334 2.10526 1.95047 2.06064 2.28465 2.11402 1.74588 2.25068 1.74588 2.25068 2.28627 2.28627 1.75261 1.54105 2.29647 1.93742 1.76812 2.10437 1.95379 2.07003 2.11561 2.30762 1.72539 2.23162 1.76495 2.25783 2.25783 2.32618 1.56230 1.76837 2.29131 1.78334 2.28465 1.95452 1.95047 2.06064 2.10526 2.11402 1.58518 1.78494 2.27534 1.78494 1.95446 2.11285 2.27534 1.95446 2.05294 2.11285 1.84761 1.84761 1.83255 -0.68496 0.35943 2.85577 0.38504 1.42943 -2.35742 2.98589 -2.25290 0.24344 -0.35943 0.68496 -2.85577 -1.42943 -0.38504 2.35742 2.25290 -2.98589 -0.24344 -0.00988 -1.04145 2.61114 1.04410 0.01252 -2.61807 -2.48899 2.76262 0.13203 0.00988 1.04145 -2.61114 -1.04410 -0.01252 2.61807 2.48899 -2.76262 -0.13203 -0.59440 2.54720 0.59440 -2.54720 3.14159 0.00000 1.56247 -0.37700 0.37700 -1.56247 2.80736 0.86789 -0.86789 -2.80736 -2.17186 2.17186 -0.00000 -1.03893 2.46073 1.03893 -0.00000 -2.78353 -2.46073 2.78353 0.00000 -0.36260 0.66032 -2.89911 -1.40057 -0.37764 2.34611 2.15578 -3.10448 -0.38073 1.02513 -0.00345 -2.64437 0.00000 -1.02857 2.61369 -2.69407 2.56054 -0.08038 -0.57091 2.54403 0.58199 -2.58625 -2.99196 0.12298 0.57091 -2.54403 -0.58199 2.58625 2.99196 -0.12298 0.36260 -0.66032 2.89911 1.40057 0.37764 -2.34611 -2.15578 3.10448 0.38073 -1.02513 0.00345 2.64437 0.00000 1.02857 -2.61369 2.69407 -2.56054 0.08038 0.37349 -0.65749 2.92090 1.38280 0.35182 -2.35298 -2.31800 2.93420 0.22940 0.57596 -2.49302 -0.55893 2.65528 3.12576 0.05679 -0.01233 1.01798 -2.62312 -1.02025 0.01005 2.65214 2.61262 -2.64026 0.00182 -0.58157 2.53256 0.56307 -2.60599 3.13756 -0.03149 -0.00000 -1.02704 2.61707 1.02704 0.00000 -2.63908 -2.61707 2.63908 -0.00000 0.67219 -0.36529 -2.90949 -0.34959 -1.38707 2.35191 -2.90435 2.34135 -0.20285 0.58157 -0.56307 -3.13756 -2.53256 2.60599 0.03149 -0.57596 2.49302 0.55893 -2.65528 -3.12576 -0.05679 0.65749 -0.37349 -2.92090 -0.35182 -1.38280 2.35298 -2.93420 2.31800 -0.22940 0.01233 -1.01798 2.62312 1.02025 -0.01005 -2.65214 -2.61262 2.64026 -0.00182 0.57503 -0.57503 3.14159 -2.56657 2.56657 0.00000 -0.67219 0.36529 2.90949 0.34959 1.38707 -2.35191 2.90435 -2.34135 0.20285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000002 0.000001 0.000006 0.000004 YES YES YES YES -3.019670e-15 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 9 9 10 20 20 2 3 4 7 8 20 3 4 5 6 13 6 7 9 14 5 8 10 15 6 9 10 16 9 17 8 9 10 18 10 19 10 11 12 21 22 1.7797 1.7797 1.8088 1.8088 1.6581 1.5264 1.8151 1.8134 1.8187 1.6736 2.1891 1.6736 1.8134 1.8187 2.1891 1.8224 1.6929 1.8359 2.1674 1.6941 1.846 1.8302 2.1628 1.6941 2.1433 1.6929 1.8224 1.8359 2.1674 1.6839 2.1437 1.8302 2.1628 2.1627 0.9926 0.9926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 2 2 2 3 3 3 4 4 7 8 1 1 1 3 3 3 4 4 5 6 1 1 1 2 2 2 6 6 7 9 1 1 1 2 2 2 5 5 8 10 2 2 2 4 4 4 6 6 9 10 2 2 3 3 5 9 1 1 1 3 3 3 8 8 9 10 1 1 4 4 7 10 3 3 3 5 5 6 6 6 7 10 4 4 4 5 5 5 7 8 8 9 1 1 21 1 1 1 1 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 20 20 20 7 8 20 4 8 20 7 20 20 20 5 6 13 4 5 13 6 13 13 13 6 9 14 7 9 14 7 14 14 14 5 10 15 8 10 15 8 15 15 15 9 10 16 6 9 16 10 16 16 16 9 17 5 17 17 17 9 10 18 8 10 18 9 18 18 18 10 19 7 19 19 19 5 10 11 7 11 7 10 11 11 11 7 9 12 7 8 12 12 9 12 12 21 22 22 104.3507 114.4089 114.0961 104.3507 114.4089 114.0961 92.5759 131.4668 131.4668 122.9535 101.6752 111.7708 112.7079 102.7391 90.487 125.8365 113.4286 119.0334 138.9617 122.7701 111.7708 101.6752 112.7079 102.7391 90.487 125.8365 113.4286 122.7701 119.0334 138.9617 100.4174 88.2955 131.5783 111.0057 101.3056 120.5714 111.9437 121.2157 118.6041 132.2172 89.513 101.32 131.2826 111.9858 102.1778 120.6226 111.7537 118.0662 130.9006 121.1246 100.0313 128.9547 100.0313 128.9547 130.9934 130.9934 100.4174 88.2955 131.5783 111.0057 101.3056 120.5714 111.9437 118.6041 121.2157 132.2172 98.8575 127.8623 101.124 129.3638 129.3638 133.2802 89.513 101.32 131.2826 102.1778 130.9006 111.9858 111.7537 118.0662 120.6226 121.1246 90.8243 102.2698 130.3674 102.2698 111.9823 121.0573 130.3674 111.9823 117.6249 121.0573 105.8604 105.8604 104.9972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 7 7 7 8 8 8 20 20 20 4 4 4 8 8 8 20 20 20 3 3 3 7 7 7 20 20 20 2 2 2 4 4 4 20 20 20 2 2 3 3 20 20 2 2 3 3 4 4 7 7 8 8 4 4 4 5 5 5 13 13 13 3 3 3 6 6 6 13 13 13 1 1 1 3 3 3 13 13 13 1 1 4 4 13 13 1 1 7 7 14 14 2 2 2 6 6 6 14 14 14 1 1 1 2 2 2 14 14 14 1 1 1 8 8 8 15 15 15 2 2 5 5 15 15 1 1 1 2 2 2 15 15 15 4 4 10 10 16 16 2 2 2 4 4 4 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 17 17 17 3 3 9 9 18 18 1 1 1 8 8 8 18 18 18 1 1 1 3 3 3 18 18 18 1 1 1 19 19 19 3 3 3 6 6 6 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 20 20 20 20 20 20 20 20 20 20 3 3 3 3 3 3 3 3 3 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 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 6 13 5 6 13 5 6 13 6 9 14 6 9 14 6 9 14 5 10 15 5 10 15 5 10 15 9 10 18 9 10 18 9 10 18 10 19 10 19 10 19 21 22 21 22 21 22 21 22 21 22 7 9 14 7 9 14 7 9 14 8 10 15 8 10 15 8 10 15 9 10 16 9 10 16 9 10 16 9 17 9 17 9 17 5 17 5 17 5 17 8 10 18 8 10 18 8 10 18 5 10 11 5 10 11 5 10 11 6 9 16 6 9 16 6 9 16 7 19 7 19 7 19 7 9 12 7 9 12 7 9 12 3 17 3 17 3 17 3 7 11 3 7 11 3 7 11 7 8 12 7 8 12 7 8 12 7 10 11 7 10 11 4 19 4 19 4 19 5 6 11 5 6 11 5 6 11 4 5 12 4 5 12 4 5 12 5 9 12 5 9 12 4 8 12 4 8 12 4 8 -39.2453 20.5939 163.6234 22.061 81.9003 -135.0703 171.0792 -129.0816 13.9479 -20.5939 39.2453 -163.6234 -81.9003 -22.061 135.0703 129.0816 -171.0792 -13.9479 -0.5658 -59.6708 149.6072 59.8224 0.7174 -150.0045 -142.6084 158.2866 7.5647 0.5658 59.6708 -149.6072 -59.8224 -0.7174 150.0045 142.6084 -158.2866 -7.5647 -34.0564 145.9436 34.0564 -145.9436 180.0 0.0 89.5231 -21.6003 21.6003 -89.5231 160.85 49.7266 -49.7266 -160.85 -124.4383 124.4383 0.0 -59.5263 140.9892 59.5263 0.0 -159.4845 -140.9892 159.4845 0.0 -20.7755 37.8337 -166.1069 -80.2465 -21.6372 134.4221 123.5171 -177.8736 -21.8143 58.7354 -0.1974 -151.5112 0.0 -58.9328 149.7534 -154.359 146.7082 -4.6056 -32.7107 145.7623 33.3457 -148.1814 -171.4266 7.0464 32.7107 -145.7623 -33.3457 148.1814 171.4266 -7.0464 20.7755 -37.8337 166.1069 80.2465 21.6372 -134.4221 -123.5171 177.8736 21.8143 -58.7354 0.1974 151.5112 0.0 58.9328 -149.7534 154.359 -146.7082 4.6056 21.3995 -37.6714 167.3551 79.2288 20.1579 -134.8156 -132.8119 168.1173 13.1437 32.9998 -142.8395 -32.0242 152.1366 179.0929 3.2536 -0.7062 58.3259 -150.2939 -58.456 0.576 151.9563 149.6923 -151.2757 0.1045 -33.3214 145.1053 32.2614 -149.312 179.7692 -1.8041 0.0 -58.8452 149.9468 58.8452 0.0 -151.2079 -149.9468 151.2079 0.0 38.5139 -20.9295 -166.7013 -20.0302 -79.4735 134.7546 -166.4073 134.1494 -11.6224 33.3214 -32.2614 -179.7692 -145.1053 149.312 1.8041 -32.9998 142.8395 32.0242 -152.1366 -179.0929 -3.2536 37.6714 -21.3995 -167.3551 -20.1579 -79.2288 134.8156 -168.1173 132.8119 -13.1437 0.7062 -58.3259 150.2939 58.456 -0.576 -151.9563 -149.6923 151.2757 -0.1045 32.9465 -32.9465 180.0 -147.0535 147.0535 0.0 -38.5139 20.9295 166.7013 20.0302 79.4735 -134.7546 166.4073 -134.1494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 0.10000e-02 0.10000e-05 F 1007 791 A' A" 788 637 A' A" 1425 2708 1798 143 143 4548.9286563968 22 22 15 2.15e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.1678618198 0.000000 1.779694 0.000000 1.779694 1.815130 0.000000 1.808808 1.813419 2.834582 0.000000 2.790143 1.818682 2.580392 1.822373 0.000000 2.859622 1.673551 1.673551 2.915924 1.694096 0.000000 1.808808 2.834582 1.813419 2.614892 2.854516 2.915924 0.000000 1.658055 2.890553 2.890553 1.692898 2.914227 3.681679 1.692898 0.000000 2.790143 2.580392 1.818682 2.854516 1.846049 1.694096 1.822373 2.914227 0.000000 2.538619 2.822082 2.822082 1.835850 1.830245 2.918568 1.835850 1.683928 1.830245 0.000000 4.864183 4.654834 3.629852 4.924167 3.648850 3.315955 3.466161 4.764417 2.162823 3.481365 0.000000 4.614033 4.894117 4.894117 3.631878 3.480081 4.773369 3.631878 3.299997 3.480081 2.162667 4.081189 0.000000 3.311693 2.189087 3.569248 3.454528 3.755741 3.399825 4.835587 4.650868 4.710457 4.925512 6.671787 6.922152 0.000000 3.311693 3.569248 2.189087 4.835587 4.710457 3.399825 3.454528 4.650868 3.755741 4.925512 4.901966 6.922152 4.378437 0.000000 3.629469 3.461839 4.901802 2.167419 3.480352 4.762039 4.695470 3.328200 4.935721 3.662710 6.899429 4.693156 4.042263 6.737262 0.000000 4.864183 3.629852 4.654834 3.466161 2.162823 3.315955 4.924167 4.764417 3.648850 3.481365 4.678263 4.081189 4.901966 6.671787 4.069640 0.000000 4.859523 3.450323 3.450323 4.925726 3.496755 2.143298 4.925726 5.824020 3.496755 4.951009 4.128254 6.535638 4.215037 4.215037 6.473020 4.128254 0.000000 3.629469 4.901802 3.461839 4.695470 4.935721 4.762039 2.167419 3.328200 3.480352 3.662710 4.069640 4.693156 6.737262 4.042263 6.634972 6.899429 6.473020 0.000000 3.421660 4.877905 4.877905 3.473446 4.949441 5.822302 3.473446 2.143709 4.949441 3.518620 6.530299 4.171544 6.261938 6.261938 4.098793 6.530299 7.962546 4.098793 0.000000 1.526436 2.777682 2.777682 3.042766 4.206579 4.028628 3.042766 2.798674 4.206579 4.027515 6.196023 6.020668 3.332710 3.332710 4.288442 6.196023 5.758237 4.288442 3.826308 0.000000 2.035559 3.146013 2.653038 3.763899 4.622084 4.089991 3.169943 3.411444 4.296065 4.485288 6.109014 6.520226 3.661950 2.552240 5.211593 6.684925 5.627291 4.087879 4.500039 0.992628 0.000000 2.035559 2.653038 3.146013 3.169943 4.296065 4.089991 3.763899 3.411444 4.622084 4.485288 6.684925 6.520226 2.552240 3.661950 4.087879 6.109014 5.627291 5.211593 4.500039 0.992628 1.574979 0.000000 B10H2I9O(1-) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1266.2496299999998 AuxInfo=1/0/N:6,8,5,9,10,2,3,4,7,1,17,19,16,11,12,13,14,15,18,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.3/rA:22B6B6B6B6B6B5B6B5B6B6IIIIIIIIIO3HH/rB:s1;s1s2;s1s2;s2s4;s2s3s5;s1s3;s1s4s7;s3s5s6s7;s4s5s7s8s9;s9;s10;s2;s3;s4;s5;s6;s7;s8;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.0511455 0.0467604 0.0425587 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 296556 LenC2= 75797 LenP2D= 183497. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1425 RedAO= T EigKep= 1.22D-06 NBF= 788 637 NBsUse= 1425 1.00D-06 EigRej= -1.00D+00 NBFU= 788 637 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1778 1776 1776 1776 1778 MxSgAt= 22 MxSgA2= 22. 1 (A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A") 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Closed 1 1 1 -3005.98292703180 -3005.98292703206 -0.000000000253 -3005.98292703 2 1.345755920059e+03 -1.556379703535e+04 6.663297393683e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8583408140 LenY= 8580173538 Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 9651 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 8589934592 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 45 IRICut= 112 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 45 NMatS0= 45 NMatT0= 0 NMatD0= 45 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 85.36% of shell-pairs survive, threshold= 0.20 IRatSp=85. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 48. 48 vectors produced by pass 0 Test12= 3.82D-13 2.08D-09 XBig12= 6.19D+02 5.93D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.82D-13 2.08D-09 XBig12= 1.40D+02 1.59D+00. 48 vectors produced by pass 2 Test12= 3.82D-13 2.08D-09 XBig12= 7.78D+00 2.28D-01. 48 vectors produced by pass 3 Test12= 3.82D-13 2.08D-09 XBig12= 3.50D-01 5.61D-02. 48 vectors produced by pass 4 Test12= 3.82D-13 2.08D-09 XBig12= 1.16D-02 1.47D-02. 48 vectors produced by pass 5 Test12= 3.82D-13 2.08D-09 XBig12= 1.69D-04 1.26D-03. 48 vectors produced by pass 6 Test12= 3.82D-13 2.08D-09 XBig12= 1.51D-06 1.29D-04. 48 vectors produced by pass 7 Test12= 3.82D-13 2.08D-09 XBig12= 1.37D-08 8.84D-06. 26 vectors produced by pass 8 Test12= 3.82D-13 2.08D-09 XBig12= 9.50D-11 7.79D-07. 3 vectors produced by pass 9 Test12= 3.82D-13 2.08D-09 XBig12= 5.99D-13 5.97D-08. 3 vectors produced by pass 10 Test12= 3.82D-13 2.08D-09 XBig12= 3.91D-15 4.12D-09. 1 vectors produced by pass 11 Test12= 3.82D-13 2.08D-09 XBig12= 1.21D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 417 with 48 vectors. FullF1: Do perturbations 1 to 48. Isotropic polarizability for W= 0.000000 442.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.498 1.704 465.151 -0.000 -0.000 444.116 770.517 3.928 812.770 0.000 -0.000 798.268 (Enter /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/l716.exe) PT2305724.300S Sat Feb 6 06:07:26 2021 -19.18670 -6.75815 -6.75815 -6.73150 -6.73150 -6.73059 -6.72791 -6.72415 -6.72415 -6.72265 -6.72061 -6.70077 -6.70057 -6.69953 -6.69953 -6.69633 -6.69615 -6.69426 -6.66309 -6.66300 -4.77965 -4.77965 -4.77349 -4.77349 -4.77176 -4.77175 -4.75385 -4.75385 -4.75280 -4.75011 -4.74654 -4.74654 -4.74594 -4.74594 -4.74517 -4.74517 -4.74507 -4.74485 -4.74458 -4.74205 -4.74204 -4.73853 -4.73853 -4.73786 -4.73786 -4.73699 -4.73638 -1.82870 -1.82870 -1.82683 -1.82683 -1.82528 -1.82528 -1.81990 -1.81990 -1.81985 -1.81985 -1.80278 -1.80278 -1.80179 -1.80008 -1.80008 -1.79944 -1.79944 -1.79911 -1.79887 -1.79864 -1.79609 -1.79608 -1.79548 -1.79548 -1.79400 -1.79271 -1.79271 -1.79254 -1.79254 -1.79253 -1.79253 -1.79216 -1.79216 -1.79171 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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 22 B B B B B B B B B B I I I I I I I I I O H H -1.212769 0.332201 0.332201 0.374678 0.261726 0.298482 0.374678 0.471254 0.261726 0.078674 -0.312322 -0.316076 -0.327740 -0.327740 -0.291515 -0.312322 -0.210538 -0.291515 -0.208110 -0.444043 0.234535 0.234535 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B B B B B B B B B B I I I I I I I I I O -1.212769 0.332201 0.332201 0.374678 0.261726 0.298482 0.374678 0.471254 0.261726 0.078674 -0.312322 -0.316076 -0.327740 -0.327740 -0.291515 -0.312322 -0.210538 -0.291515 -0.208110 0.025027 -1.00000 1-A'. 1.99557951e+00 -5.48936841e-01 -1.31404316e-13 4.18497793e+02 1.70422980e+00 4.65150911e+02 -1.78650100e-08 -4.32432432e-09 4.44115661e+02 -0.0001 0.0002 0.0002 0.1958 0.6574 0.7786 40.0705 40.7096 47.1203 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 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