Gaussian 16 GINC-O0411 RABBANI15 Checking optimization ES64L-G16RevA.03 8-Dec-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 102 102 C1[X(H5Mo7S24)] C1[X(H5Mo7S24)] UM06L Gen/Auto FOpt #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventionalcycle=350) 1441.1400000000008 -1 7 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36/rA:36nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0242,.1286,.0359;1.6244,1.0154,1.7863;3.1243,1.7393,-1.7885;-1.6741,.9761,1.7585;-3.4349,1.6915,-1.4713;.0636,-1.7415,1.7968;.1218,-3.6471,-1.6327;-1.5206,-.9033,-1.7032;-3.0381,-1.8352,1.7748;1.5246,-.8665,-1.6966;3.1562,-1.6898,1.801;-.0776,2.0225,-1.6184;-.0566,3.7089,1.4953;1.4954,-2.4286,.0604;2.3571,-4.6611,.6914;3.3894,-3.7551,-.8154;-1.3042,-2.4805,.0388;-2.1028,-4.7221,.6674;-3.1661,-3.8845,-.8512;-2.8909,-.0774,.005;-5.3655,.0409,.568;-4.8937,-1.2303,-.9315;-1.8438,2.4609,-.0427;-3.2122,4.1527,.9301;-2.3669,4.7413,-.8364;1.5784,2.5382,.0299;3.2534,4.0071,.7047;2.1689,4.8313,-.8224;2.8537,.0256,.0143;5.2248,.595,.5943;4.9759,-.86,-.8257;-.1231,4.8449,.7578;4.2229,-2.3108,1.2299;-4.0458,-2.5465,1.2046;.1582,-4.8662,-1.0357;4.2766,2.2652,-1.3035; g16 H 0 nprocshared=28 mem=110gb chk=01.chk #p opt freq um06l/gen/auto pseudo=read scf=(xqc,intrep,maxconventional 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=28,116=2/1,2,3 4//1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-53,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 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 98 32 32 32 32 32 32 32 32 32 32 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 1 1 1 1 1 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 -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 /usr/local/gaussian/g16a03/g16/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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 17 17 17 18 20 20 20 21 23 23 24 26 26 26 27 29 29 30 2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 36 20 23 20 23 14 17 14 17 35 17 20 17 20 34 14 29 14 29 33 23 26 23 26 32 15 16 17 29 16 18 19 20 19 21 22 23 22 24 25 25 27 28 29 28 30 31 31 2.5628 2.5314 2.5701 2.5157 2.5279 2.5153 2.9747 2.9062 2.8743 2.9592 2.8939 2.8798 2.3252 2.3729 2.5168 2.502 1.3563 2.3802 2.3405 2.3674 2.2725 2.3531 2.3469 2.4976 2.4876 1.3579 2.3598 2.3405 2.5371 2.4987 1.3589 2.3511 2.343 2.5167 2.4953 1.36 2.4071 2.3927 2.6678 2.4883 1.3561 2.4749 2.4726 2.8001 2.8054 2.0388 2.4613 2.496 2.8799 2.0343 2.5405 2.4934 2.7463 2.0217 2.3835 2.4706 2.0449 2.3278 2.5166 2.8178 2.0464 2.5065 2.4482 2.0483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 20 23 23 26 29 14 17 17 20 14 29 23 23 23 26 1 1 1 1 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 14 14 14 18 19 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 8 8 8 8 9 9 9 17 17 17 21 22 1 1 1 1 4 4 4 4 4 5 5 5 12 12 12 12 13 13 13 20 20 1 1 1 1 2 2 2 2 2 3 3 3 12 12 12 12 13 13 13 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 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 3 3 7 7 9 9 11 11 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 4 6 10 12 14 17 20 23 6 8 12 14 17 26 29 8 10 20 23 26 29 10 12 14 23 26 29 12 17 20 23 26 14 17 20 29 20 26 23 29 26 26 29 36 36 35 35 34 34 33 33 26 26 32 32 7 11 15 16 7 10 11 15 16 29 10 15 16 29 11 15 16 17 15 16 17 17 29 17 29 29 7 9 18 19 7 8 9 18 19 20 8 18 19 20 9 14 18 19 14 18 19 18 19 20 20 20 5 9 21 22 5 8 9 17 21 22 8 9 17 21 22 9 21 22 23 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 12 24 25 13 20 24 25 20 24 25 24 25 3 13 27 28 3 12 13 27 28 12 27 28 13 27 28 29 27 28 29 29 29 3 11 30 31 3 10 11 14 30 31 10 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 80.7144 76.2231 102.1324 101.6725 87.8933 126.3923 132.3556 98.1041 78.4437 102.7136 100.463 127.9657 90.7369 94.7946 131.9451 101.2746 99.3343 89.3875 127.7855 126.0418 86.8458 74.2874 80.8826 87.5316 86.5118 132.0283 125.0708 81.875 85.2459 125.1326 131.9711 89.257 131.571 131.8586 91.4724 92.4769 116.6136 115.6524 115.8998 114.0831 127.7328 71.5903 129.9754 98.0705 95.7276 97.1939 98.1032 94.9669 96.5897 95.3447 96.2192 91.0124 83.1396 92.6077 96.0885 97.6364 95.1894 162.8299 148.1653 107.9428 111.4078 78.7815 106.6853 152.1369 92.9391 79.8865 85.6546 85.3784 132.996 108.2763 141.7705 94.7182 91.088 81.8759 84.0854 132.1108 109.4729 128.6635 138.8636 95.3157 120.0124 99.6643 94.204 163.9088 146.4281 108.476 113.3254 78.7935 106.5338 151.5224 93.8502 82.5298 86.0168 85.6568 134.3681 105.8077 94.8752 140.1286 92.5397 132.3224 80.5109 82.948 109.8368 139.3774 122.3761 125.7453 93.1043 100.5059 95.8281 164.9573 146.9597 104.2486 113.2378 79.612 94.5326 108.3041 153.1232 86.7372 162.5129 139.238 83.0848 85.7958 107.6501 138.458 91.891 95.1766 79.5371 83.8851 133.2329 124.954 93.5065 124.151 109.4026 136.6424 100.3933 86.644 154.37 150.023 108.6501 109.5746 78.7265 100.2419 148.011 92.326 95.4444 87.8377 88.3408 97.0546 144.8532 96.4981 132.6727 79.471 83.9887 115.4701 141.0751 94.4366 91.5261 157.4118 152.7916 109.0089 113.1351 82.8904 100.3718 147.9914 81.8964 88.1534 84.2867 92.999 146.4845 97.2088 96.7344 90.2976 85.6948 136.0685 103.8039 134.7852 95.1068 98.0688 159.3071 151.8549 107.9641 114.2201 79.3309 95.8431 102.8578 148.8911 78.2287 131.5576 84.7695 84.6514 109.2605 94.9802 142.3797 95.9361 131.6017 82.8643 83.7935 124.1146 130.7626 96.2493 102.9632 135.7903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 2 4 6 14 17 20 7 7 5 3 3 2 4 6 14 17 20 7 7 5 3 3 1 1 1 1 1 1 14 17 23 26 29 1 1 1 1 1 1 14 17 23 26 29 8 10 12 23 26 29 11 9 13 13 11 8 10 12 23 26 29 11 9 13 13 11 4 2 2 8 10 12 1 1 1 1 1 4 2 2 8 10 12 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 -2 183.428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.8468 177.8956 174.0435 174.5029 183.9493 192.8258 193.8683 187.0374 185.9627 193.1756 183.1739 177.0579 180.8589 175.7534 185.1001 184.8414 179.3147 180.3347 175.8009 190.3234 180.1243 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 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 2 2 2 2 4 4 4 4 8 8 8 8 12 12 12 12 20 20 20 20 26 26 26 26 1 1 1 1 1 7 7 7 7 11 11 11 11 15 15 15 15 16 16 16 16 2 2 2 2 4 4 4 4 10 10 10 10 12 12 12 12 23 23 23 23 29 29 29 29 7 7 7 7 9 9 9 9 18 18 18 18 19 19 19 19 2 2 2 2 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 26 26 26 26 5 5 5 5 9 9 9 9 21 21 21 21 22 22 22 22 2 2 2 2 6 6 6 6 8 8 8 8 10 10 10 10 17 17 17 17 26 26 26 26 29 29 29 29 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 20 20 20 20 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 12 12 12 12 17 17 17 17 23 23 23 23 36 36 36 36 36 36 36 36 36 36 36 35 35 35 35 35 35 35 35 35 35 35 35 34 34 34 34 34 34 34 34 34 34 34 34 34 33 33 33 33 33 33 33 33 33 33 33 33 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 23 23 23 23 23 23 32 32 32 32 32 32 10 10 10 10 10 11 11 11 11 11 15 15 15 15 15 16 16 16 16 16 29 29 29 29 29 6 6 6 6 6 7 7 7 7 7 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 6 6 6 6 6 7 7 7 7 7 14 14 14 14 14 18 18 18 18 18 19 19 19 19 19 8 8 8 8 9 9 9 9 17 17 17 17 21 21 21 21 22 22 22 22 12 12 12 12 12 13 13 13 13 13 27 27 27 27 27 28 28 28 28 28 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 4 6 8 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 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 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 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 26 20 14 17 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 26 26 26 26 26 29 29 29 29 29 29 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 14 14 14 14 14 14 29 29 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 29 23 17 20 29 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 1 2 12 27 28 1 2 10 14 30 31 1 6 10 15 16 29 1 6 8 18 19 20 1 6 8 14 18 19 1 4 5 8 21 22 23 1 6 10 15 16 17 1 2 10 26 30 31 4 5 13 20 24 25 2 3 13 27 28 29 1 4 12 20 24 25 1 4 12 20 24 25 1 2 12 27 28 29 1 2 12 27 28 29 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 -179.8499 0.8355 80.0733 -86.3053 103.654 -75.6607 3.5772 -162.8014 -0.5736 -179.8882 -100.6504 92.971 -76.0822 104.6031 -176.159 17.4624 42.7879 -136.5268 -57.2889 136.3325 -136.8504 43.8349 123.0727 -43.3058 -75.0314 -79.6165 -75.8559 75.7188 -75.6782 3.8056 -172.2389 123.0934 -95.5254 -175.036 8.9196 -55.7481 85.6331 -86.3258 97.6298 32.962 174.3432 92.6121 -83.4324 -148.1001 -6.7189 -101.1044 78.561 8.5349 162.1385 179.9059 -0.4287 -70.4548 83.1488 0.4732 -179.8615 110.1125 -96.2839 75.1104 -105.2243 -175.2503 -21.6467 135.352 -44.9827 -115.0087 38.5948 -42.5363 137.1291 67.103 -139.2934 3.6739 173.6147 -85.8591 83.977 -177.2759 -7.3351 93.1911 -96.9728 102.1386 -87.9206 12.6056 -177.5583 -89.414 80.5268 -178.947 -9.1109 105.3477 -68.3808 2.7428 -156.1198 175.9561 2.2276 73.3512 -85.5114 -83.0437 103.2279 174.3515 15.4888 -1.9481 -175.6766 -104.553 96.5844 -141.0004 45.2712 116.3948 -42.4679 38.5874 -135.1411 -64.0175 137.1199 -6.8654 173.6076 87.2457 -97.9166 178.7029 -0.824 -87.1859 87.6518 -120.5396 59.9334 -26.4285 148.4092 93.569 -85.9579 -172.3198 2.5178 -176.0392 8.1599 -48.7883 80.0033 -97.2238 86.9752 30.0271 158.8186 4.3475 -171.4534 131.5984 -99.6101 69.5285 -106.2724 -163.2206 -34.4291 -38.7021 145.4969 88.5488 -142.6597 141.0003 -34.8006 -91.7488 37.0427 138.7818 -37.0192 -93.9673 34.8242 -176.6306 -6.954 87.4946 -90.4991 104.1816 -86.1418 8.3068 -169.6869 -64.7352 104.9415 -160.6099 21.3964 3.1605 172.8371 -92.7143 89.292 46.8896 -143.4338 -48.9852 133.0211 -132.7016 36.975 131.4236 -46.5701 -132.0096 37.6671 132.1157 -45.878 -111.5406 68.3351 -22.8256 160.2558 177.0783 -3.046 -94.2067 88.8747 75.5087 -104.6156 164.2237 -12.6948 -5.0858 174.79 83.6292 -93.2893 133.5858 -46.5385 -137.6992 45.3822 -43.9351 135.9407 44.7799 -132.1386 -142.3652 -85.1761 163.065 15.1594 64.9229 146.2025 88.8236 -159.2777 -155.6798 -13.0196 -62.0616 -141.7683 -84.86 165.7523 21.2843 70.1142 163.0781 142.1809 83.4619 -164.3758 -22.6495 -71.2357 -161.332 142.6506 -161.7656 86.9239 -160.9107 -52.6634 -3.7282 -141.1838 164.2888 59.7596 -84.4506 53.2779 5.5917 160.1393 -141.9946 163.9448 -87.0061 55.0405 6.0248 163.9992 143.1945 -162.2469 85.6434 -158.6843 -57.6629 -8.4968 -61.4998 -172.2397 15.9162 -116.9026 84.8957 99.6732 66.4313 173.7049 -17.1155 -112.1942 -103.1506 119.9687 39.3712 94.9369 -15.4003 82.6712 -162.2685 -112.1131 135.1945 -169.2398 80.423 178.4944 -66.4452 -16.2899 -40.3736 -97.4413 15.5103 162.1432 112.5219 -87.4122 -132.2791 170.6532 -76.3952 70.2377 20.6163 -179.3178 -0.6312 -117.2112 147.5404 99.0253 -47.8658 115.4707 -1.1092 -96.3577 -144.8728 68.2362 -147.7779 95.6421 0.3936 -48.1215 164.9875 -99.0727 144.3473 49.0988 0.5837 -146.3073 46.4088 -70.1712 -165.4197 146.0652 -0.8258 1.2273 -119.1071 -46.5565 113.7814 152.5111 119.2374 -1.097 71.4536 -128.2086 -89.4789 -112.9316 126.734 -160.7154 -0.3775 38.3522 -152.1315 87.5342 160.0847 -39.5774 -0.8477 49.8556 -70.4787 2.0718 162.4097 -158.8606 0.8643 118.906 -115.2266 -153.4672 49.3421 -119.8093 -1.7676 124.0998 85.8593 -71.3315 -47.6333 70.4084 -163.7242 158.0352 0.8444 114.4341 -127.5242 -1.6568 -39.8973 162.9119 153.2313 -88.727 37.1404 -1.1002 -158.291 -6.1556 -100.4226 160.1476 103.4003 114.0455 19.7785 -79.6513 -136.3986 41.2481 -53.0189 -152.4487 150.804 -152.1206 113.6124 14.1826 -42.5646 -104.4469 161.2861 61.8563 5.1091 3.127 -118.2165 -45.3206 149.8395 106.9225 104.5764 -16.7671 56.1288 -108.7111 -151.6281 -150.1907 88.4658 161.3617 -3.4782 -46.3952 -104.0443 134.6122 -152.4919 42.6682 -0.2488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 Berny optimization. local minimum Step number 59 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00164 0.00227 0.00297 0.00365 0.00414 0.00428 0.00532 0.00615 0.00803 0.00935 0.01021 0.01101 0.01198 0.01295 0.01319 0.01389 0.01488 0.01590 0.01701 0.01741 0.01890 0.01978 0.02298 0.02450 0.02655 0.02743 0.02888 0.03134 0.03288 0.03475 0.03595 0.04022 0.04249 0.04661 0.04703 0.04925 0.04989 0.05530 0.05862 0.05943 0.06223 0.06327 0.06601 0.06934 0.07144 0.07528 0.07622 0.08009 0.08249 0.08306 0.08444 0.08634 0.08705 0.08813 0.08914 0.09110 0.09253 0.09387 0.09451 0.09526 0.09618 0.09667 0.09728 0.09936 0.10053 0.10342 0.10372 0.10467 0.10580 0.10704 0.10831 0.10909 0.11124 0.11230 0.11325 0.11423 0.11444 0.11597 0.11836 0.11922 0.12123 0.12401 0.12558 0.12817 0.12858 0.13091 0.13353 0.13856 0.14388 0.15387 0.22617 0.23670 0.24128 0.24518 0.25010 0.25116 0.25152 0.25263 0.25579 0.25809 0.26482 -2.04852288e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 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 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 4.77980 4.77309 4.77646 4.74706 4.81306 4.83111 5.51763 5.49549 5.45161 5.47548 5.49316 5.52311 4.41355 4.46410 4.71918 4.73939 2.56768 4.46380 4.44759 4.51675 4.28653 4.44625 4.43329 4.72972 4.72605 2.57129 4.45728 4.44322 4.73772 4.77367 2.56558 4.44498 4.42986 4.73380 4.72171 2.56705 4.47939 4.50406 4.98422 4.77143 2.55518 4.71147 4.68612 5.33525 5.33409 3.85172 4.71141 4.68384 5.39657 3.84822 4.73704 4.75714 5.26315 3.80490 4.67057 4.69466 3.82686 4.65266 4.67021 5.31364 3.84343 4.69583 4.69894 3.83957 1.39785 1.33075 1.76109 1.76947 1.53875 2.21151 2.28861 1.70292 1.36962 1.78537 1.76803 2.25155 1.58399 1.64442 2.28290 1.77147 1.76203 1.54298 2.25190 2.20588 1.52744 1.33824 1.41136 1.54018 1.50136 2.29767 2.21251 1.38433 1.53605 2.22863 2.26117 1.51908 2.26350 2.30063 1.62811 1.58631 2.04241 2.01506 2.03465 2.01989 2.22572 1.22172 2.22753 1.66905 1.71868 1.67535 1.67432 1.69265 1.70250 1.69117 1.69411 1.55169 1.40119 1.69325 1.70166 1.67481 1.68533 2.67029 2.76797 1.88564 1.96530 1.38425 1.71189 2.51788 1.63009 1.38162 1.47121 1.45934 2.30492 1.88163 2.58918 1.79143 1.64055 1.47696 1.47783 2.30769 1.72185 2.36536 2.30444 1.80666 2.12891 1.68070 1.67164 2.67256 2.76656 1.89061 1.95647 1.37157 1.70952 2.51118 1.61907 1.38432 1.46820 1.46306 2.30131 1.87955 1.63482 2.59975 1.80559 2.29907 1.48547 1.48248 1.71781 2.30670 2.11693 2.37952 1.81796 1.70717 1.67436 2.83318 2.62182 1.80327 1.96672 1.42360 1.66697 1.84809 2.64230 1.45398 2.89454 2.37527 1.47160 1.49376 1.87279 2.46497 1.66129 1.60215 1.42348 1.46879 2.36010 2.23463 1.68319 2.13304 1.89187 2.35822 1.75204 1.56355 2.71843 2.66108 1.87610 1.96527 1.37763 1.74272 2.54583 1.62070 1.58681 1.52735 1.59921 1.74799 2.52022 1.68547 2.31172 1.40058 1.44971 1.93598 2.43665 1.67349 1.59915 2.62647 2.80670 1.90707 1.97224 1.45028 1.65645 2.47040 1.42835 1.51364 1.46482 1.64352 2.65245 1.82241 1.69966 1.59851 1.49657 2.37985 1.69682 2.28252 1.66250 1.68655 2.70282 2.73742 1.88570 1.96425 1.39599 1.63846 1.74515 2.55143 1.34942 2.27716 1.48233 1.45626 1.88980 1.62922 2.55456 1.76092 2.31677 1.48195 1.48493 2.12818 2.35895 1.78875 1.74385 2.30984 3.18322 3.15894 3.10022 3.04154 3.05513 3.21443 3.36014 3.35234 3.31558 3.27265 3.34904 3.18937 3.12746 3.13990 3.10902 3.21764 3.19628 3.14429 3.14161 3.12167 3.31370 3.11698 -3.11713 0.02177 1.61059 -1.58645 1.84538 -1.29890 0.28991 -2.90712 0.02260 -3.12168 -1.53287 1.55328 -1.31424 1.82466 -2.86971 0.21644 0.78803 -2.35625 -0.76744 2.31871 -2.35452 0.78438 2.37320 -0.82384 -1.34471 -1.34393 -1.34038 1.32874 -1.34343 0.11289 -3.01081 2.02780 -1.62422 -3.02760 0.13188 -1.11269 1.51847 -1.34872 1.81076 0.56619 -3.08584 1.51235 -1.61135 -2.85592 -0.22476 -1.81566 1.32592 -0.25505 2.91173 3.10303 -0.03858 -1.61954 1.54724 -0.03312 3.10846 1.52749 -1.58891 1.25389 -1.88771 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0.00047 0.00003 0.00006 0.00002 0.00022 -0.00024 0.00003 -0.00000 0.00019 -0.00027 0.00019 0.00015 0.00035 -0.00012 0.00006 0.00003 0.00022 -0.00024 -0.00010 0.00027 -0.00013 0.00017 -0.00015 0.00023 -0.00017 0.00012 -0.00028 0.00010 -0.00030 -0.00001 -0.00031 0.00006 -0.00034 -0.00004 -0.00029 0.00009 -0.00031 -0.00002 -0.00022 0.00015 -0.00025 0.00005 -0.00003 0.00034 -0.00006 0.00024 -0.00014 -0.00010 -0.00021 -0.00037 0.00004 0.00008 -0.00002 -0.00018 -0.00024 -0.00020 -0.00031 -0.00047 -0.00009 -0.00004 -0.00015 -0.00031 -0.00005 -0.00000 -0.00011 -0.00027 -0.00017 -0.00012 -0.00023 -0.00039 -0.00023 -0.00018 -0.00029 -0.00045 -0.00013 -0.00017 -0.00003 -0.00022 0.00004 0.00001 0.00015 -0.00004 0.00014 0.00010 0.00024 0.00005 -0.00004 -0.00007 0.00006 -0.00012 0.00006 0.00003 0.00017 -0.00002 -0.00019 -0.00022 -0.00008 -0.00027 -0.00009 -0.00011 -0.00012 -0.00013 -0.00011 -0.00029 -0.00029 -0.00027 -0.00026 0.00013 0.00014 -0.00017 -0.00017 -0.00008 -0.00023 -0.00023 -0.00008 0.00015 0.00020 0.00017 0.00009 0.00006 0.00016 0.00012 0.00006 0.00012 0.00013 0.00018 0.00021 0.00006 0.00008 0.00002 0.00006 -0.00011 -0.00013 -0.00003 -0.00003 -0.00001 -0.00013 0.00003 0.00004 -0.00007 0.00002 0.00003 0.00001 -0.00003 -0.00041 -0.00041 -0.00002 -0.00004 0.00013 -0.00006 -0.00000 0.00007 -0.00008 -0.00011 -0.00012 0.00034 -0.00007 -0.00009 -0.00021 -0.00017 -0.00012 -0.00023 -0.00042 -0.00038 -0.00020 -0.00015 -0.00010 -0.00021 -0.00041 -0.00037 0.00013 0.00015 0.00012 0.00018 0.00014 0.00013 0.00028 0.00030 0.00027 0.00033 0.00029 0.00028 -0.00001 0.00002 -0.00003 -0.00004 -0.00004 -0.00004 -0.00001 -0.00007 -0.00007 -0.00007 -0.00010 -0.00007 -0.00013 -0.00013 -0.00013 -0.00020 -0.00017 -0.00022 -0.00023 -0.00023 -0.00000 0.00002 -0.00003 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 -0.00054 -0.00032 -0.00005 -0.00002 -0.00004 -0.00057 -0.00035 0.00014 0.00016 0.00014 -0.00038 -0.00017 0.00008 0.00010 0.00008 -0.00044 -0.00023 -0.00005 -0.00003 -0.00005 -0.00057 -0.00036 0.00000 -0.00003 -0.00025 -0.00010 -0.00009 0.00000 -0.00004 -0.00026 -0.00010 -0.00009 0.00005 0.00002 -0.00021 -0.00005 -0.00004 0.00007 0.00003 -0.00019 -0.00003 -0.00002 0.00003 -0.00001 -0.00023 -0.00007 -0.00006 0.00006 0.00016 0.00018 0.00026 0.00012 0.00021 0.00023 0.00032 0.00010 0.00020 0.00022 0.00030 0.00025 0.00034 0.00036 0.00045 0.00020 0.00029 0.00032 0.00040 0.00012 0.00015 0.00013 0.00044 0.00064 0.00006 0.00009 0.00007 0.00038 0.00058 -0.00008 -0.00005 -0.00007 0.00024 0.00044 0.00005 0.00008 0.00007 0.00038 0.00058 4.77962 4.77331 4.77647 4.74727 4.81284 4.83086 5.51772 5.49578 5.45196 5.47571 5.49292 5.52276 4.41356 4.46414 4.71924 4.73941 2.56770 4.46392 4.44736 4.51673 4.28658 4.44627 4.43331 4.72971 4.72608 2.57130 4.45726 4.44327 4.73781 4.77359 2.56561 4.44506 4.42992 4.73377 4.72175 2.56702 4.47950 4.50404 4.98406 4.77143 2.55518 4.71139 4.68611 5.33511 5.33413 3.85167 4.71125 4.68375 5.39671 3.84824 4.73687 4.75711 5.26301 3.80492 4.67028 4.69488 3.82698 4.65268 4.67012 5.31393 3.84350 4.69594 4.69889 3.83959 1.39776 1.33075 1.76122 1.76955 1.53884 2.21148 2.28849 1.70285 1.36948 1.78529 1.76796 2.25141 1.58391 1.64440 2.28287 1.77139 1.76204 1.54287 2.25167 2.20594 1.52744 1.33827 1.41138 1.54015 1.50136 2.29773 2.21261 1.38453 1.53600 2.22862 2.26137 1.51922 2.26372 2.30059 1.62801 1.58654 2.04230 2.01522 2.03453 2.01986 2.22566 1.22175 2.22769 1.66884 1.71875 1.67551 1.67446 1.69260 1.70257 1.69116 1.69418 1.55171 1.40126 1.69309 1.70164 1.67484 1.68525 2.67023 2.76803 1.88570 1.96522 1.38416 1.71184 2.51780 1.63000 1.38160 1.47122 1.45937 2.30491 1.88164 2.58931 1.79158 1.64053 1.47699 1.47784 2.30763 1.72175 2.36543 2.30441 1.80676 2.12888 1.68068 1.67162 2.67262 2.76647 1.89066 1.95643 1.37149 1.70963 2.51128 1.61900 1.38436 1.46819 1.46310 2.30134 1.87950 1.63489 2.59970 1.80550 2.29901 1.48550 1.48250 1.71782 2.30677 2.11696 2.37948 1.81787 1.70708 1.67436 2.83336 2.62163 1.80330 1.96671 1.42354 1.66694 1.84829 2.64247 1.45391 2.89464 2.37518 1.47155 1.49384 1.87277 2.46477 1.66110 1.60226 1.42362 1.46882 2.36000 2.23466 1.68304 2.13308 1.89183 2.35832 1.75195 1.56360 2.71828 2.66124 1.87623 1.96522 1.37779 1.74252 2.54570 1.62046 1.58695 1.52726 1.59914 1.74792 2.52050 1.68572 2.31194 1.40062 1.44965 1.93578 2.43645 1.67342 1.59928 2.62643 2.80672 1.90700 1.97220 1.45035 1.65640 2.47043 1.42851 1.51374 1.46482 1.64343 2.65256 1.82243 1.69971 1.59835 1.49654 2.37989 1.69690 2.28251 1.66246 1.68656 2.70239 2.73785 1.88563 1.96426 1.39602 1.63853 1.74471 2.55102 1.34943 2.27718 1.48242 1.45634 1.88980 1.62919 2.55495 1.76134 2.31677 1.48191 1.48485 2.12819 2.35908 1.78900 1.74359 2.30971 3.18305 3.15898 3.10030 3.04152 3.05522 3.21455 3.36009 3.35230 3.31555 3.27270 3.34902 3.18943 3.12733 3.14012 3.10878 3.21761 3.19624 3.14428 3.14163 3.12129 3.31366 3.11702 -3.11715 0.02175 1.61046 -1.58630 1.84538 -1.29891 0.28980 -2.90696 0.02274 -3.12154 -1.53283 1.55359 -1.31405 1.82485 -2.86963 0.21680 0.78815 -2.35613 -0.76742 2.31900 -2.35451 0.78440 2.37310 -0.82366 -1.34462 -1.34399 -1.34046 1.32878 -1.34335 0.11275 -3.01060 2.02753 -1.62406 -3.02771 0.13212 -1.11293 1.51866 -1.34898 1.81086 0.56580 -3.08579 1.51229 -1.61106 -2.85612 -0.22453 -1.81580 1.32576 -0.25524 2.91156 3.10307 -0.03856 -1.61956 1.54724 -0.03313 3.10843 1.52742 -1.58896 1.25412 -1.88750 2.81467 -0.30171 2.30640 -0.83523 -2.41623 0.75057 -0.78851 2.35305 0.77204 -2.34434 0.01036 2.98484 -1.55066 1.41903 -3.13961 -0.16513 1.58256 -1.73094 1.49240 -1.81631 -0.06862 2.90107 -1.42899 1.54549 -2.99001 -0.02032 1.87081 -1.21181 0.19877 -2.75814 3.09458 0.01196 1.42254 -1.53437 -1.39731 1.80325 -3.06935 0.25692 -0.01784 -3.10046 -1.68988 1.63639 -2.43279 0.76778 2.17836 -0.77856 0.71002 -2.37260 -0.96202 2.36425 -0.08959 3.08267 1.54888 -1.65966 3.10427 -0.00665 -1.54044 1.53421 -1.89989 1.27238 -0.26142 2.81323 1.61766 -1.49326 -3.02706 0.04759 -3.05106 0.11083 -1.01740 1.40269 -1.68270 1.47920 0.35096 2.77105 0.09018 -3.03111 2.12384 -1.73926 1.29579 -1.82550 -2.95373 -0.53364 -0.64626 2.51563 1.38740 -2.47570 2.48553 -0.63576 -1.76399 0.65610 2.44222 -0.67907 -1.80730 0.61279 -3.09525 -0.12572 1.55155 -1.55206 1.81312 -1.50054 0.17673 -2.92688 -1.16558 1.80395 -2.80197 0.37760 0.04260 3.01213 -1.59379 1.58578 0.79298 -2.52068 -0.84341 2.33616 -2.34981 0.61972 2.29699 -0.80663 -2.30017 0.66936 2.34663 -0.75698 -1.92051 1.24566 -0.36249 2.86871 3.09850 -0.01852 -1.62667 1.60453 1.30942 -1.80760 2.86743 -0.18455 -0.07384 3.09233 1.48418 -1.56781 2.34165 -0.77536 -2.38352 0.84769 -0.74721 2.41896 0.81080 -2.24118 -2.55570 -1.57059 2.76490 0.07102 0.92259 2.47489 1.49956 -2.86591 -2.83227 -0.22570 -1.07198 -2.48430 -1.50364 2.85212 0.18345 1.03299 2.82138 2.49103 1.50454 -2.86013 -0.17894 -1.02794 -2.83432 2.49471 -2.84812 1.51908 -2.80953 -1.11768 -0.27027 -2.48941 2.83731 0.89337 -1.50451 0.95977 0.12940 2.83891 -2.49643 2.85166 -1.50307 1.11869 0.27017 2.80836 2.49118 -2.85529 1.49772 -2.81522 -1.09114 -0.24567 -1.07583 -3.00079 0.29765 -2.03631 1.61419 1.74974 1.15856 3.03535 -0.31207 -2.07967 -1.82474 2.09340 0.70982 1.68262 -0.28464 1.55424 -2.81794 -1.96779 2.39318 -2.91721 1.39872 -3.04558 -1.13458 -0.28443 -0.70746 -1.68317 0.28370 2.94631 2.10193 -1.55328 -2.38074 2.92673 -1.38958 1.27302 0.42865 3.05662 -0.00784 -2.06242 2.63330 1.94470 -0.83912 2.06063 0.00604 -1.58143 -2.27002 1.22934 -2.64168 1.58692 -0.00055 -0.68915 2.81022 -1.94532 2.28328 0.69581 0.00722 -2.77660 0.83037 -1.22421 -2.81168 2.78291 -0.00091 -0.00941 -2.06483 -0.84351 1.88102 2.61213 2.05226 -0.00317 1.21815 -2.34050 -1.60939 -1.84467 2.38309 -2.67877 0.04576 0.77687 -2.59717 1.63059 2.85191 -0.70674 0.02437 0.82127 -1.23415 -0.01283 2.71171 -2.84038 0.02667 2.04633 -1.98294 -2.66054 0.89909 -2.02875 -0.00909 2.24482 1.56723 -1.15633 -0.80615 1.21351 -2.81576 2.78982 0.06627 1.85139 -2.41214 -0.15823 -0.83583 2.72381 2.60643 -1.65710 0.59681 -0.08078 -2.80434 -0.11305 -1.88811 2.72015 1.85843 1.92914 0.15408 -1.52084 -2.38256 0.68897 -1.08609 -2.76101 2.66045 -2.66730 1.84083 0.16591 -0.69582 -1.84401 2.66412 0.98920 0.12747 0.04846 -2.02502 -0.78697 2.64876 1.93437 1.86364 -0.20985 1.02820 -1.81925 -2.53364 -2.67470 1.53500 2.77305 -0.07440 -0.78880 -1.98168 2.22802 -2.81711 0.61862 -0.09577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001533 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.012746e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 17 17 17 18 20 20 20 21 23 23 24 26 26 26 27 29 29 30 2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 36 20 23 20 23 14 17 14 17 35 17 20 17 20 34 14 29 14 29 33 23 26 23 26 32 15 16 17 29 16 18 19 20 19 21 22 23 22 24 25 25 27 28 29 28 30 31 31 2.5294 2.5258 2.5276 2.512 2.547 2.5565 2.9198 2.9081 2.8849 2.8975 2.9069 2.9227 2.3355 2.3623 2.4973 2.508 1.3588 2.3621 2.3536 2.3902 2.2683 2.3529 2.346 2.5029 2.5009 1.3607 2.3587 2.3513 2.5071 2.5261 1.3576 2.3522 2.3442 2.505 2.4986 1.3584 2.3704 2.3834 2.6375 2.5249 1.3521 2.4932 2.4798 2.8233 2.8227 2.0382 2.4932 2.4786 2.8557 2.0364 2.5067 2.5174 2.7851 2.0135 2.4716 2.4843 2.0251 2.4621 2.4714 2.8119 2.0339 2.4849 2.4866 2.0318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 20 23 23 26 29 14 17 17 20 14 29 23 23 23 26 1 1 1 1 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 14 14 14 18 19 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 8 8 8 8 9 9 9 17 17 17 21 22 1 1 1 1 4 4 4 4 4 5 5 5 12 12 12 12 13 13 13 20 20 1 1 1 1 2 2 2 2 2 3 3 3 12 12 12 12 13 13 13 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 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 3 3 7 7 9 9 11 11 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 4 6 10 12 14 17 20 23 6 8 12 14 17 26 29 8 10 20 23 26 29 10 12 14 23 26 29 12 17 20 23 26 14 17 20 29 20 26 23 29 26 26 29 36 36 35 35 34 34 33 33 26 26 32 32 7 11 15 16 7 10 11 15 16 29 10 15 16 29 11 15 16 17 15 16 17 17 29 17 29 29 7 9 18 19 7 8 9 18 19 20 8 18 19 20 9 14 18 19 14 18 19 18 19 20 20 20 5 9 21 22 5 8 9 17 21 22 8 9 17 21 22 9 21 22 23 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 12 24 25 13 20 24 25 20 24 25 24 25 3 13 27 28 3 12 13 27 28 12 27 28 13 27 28 29 27 28 29 29 29 3 11 30 31 3 10 11 14 30 31 10 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 80.091 76.2462 100.9031 101.3833 88.164 126.71 131.1279 97.5701 78.4733 102.2939 101.3009 129.0045 90.7558 94.2181 130.8007 101.4977 100.9567 88.4064 129.0245 126.3877 87.516 76.6752 80.8651 88.2456 86.0219 131.6469 126.7676 79.3163 88.0092 127.6913 129.5555 87.037 129.6889 131.8162 93.2841 90.8889 117.0213 115.4546 116.5768 115.7311 127.5241 69.9992 127.6279 95.6295 98.473 95.9902 95.9312 96.9818 97.5463 96.8969 97.0656 88.9053 80.2824 97.0161 97.4978 95.9595 96.5623 152.9962 158.5928 108.0394 112.6034 79.3115 98.0841 144.2637 93.3974 79.1608 84.2939 83.6142 132.0623 107.8096 148.349 102.6412 93.9964 84.6237 84.6734 132.2208 98.6545 135.5252 132.0346 103.514 121.9775 96.2971 95.7778 153.1265 158.5121 108.324 112.0973 78.5852 97.9481 143.88 92.7662 79.3157 84.1218 83.8274 131.8555 107.69 93.668 148.9549 103.4527 131.7271 85.111 84.9399 98.423 132.1642 121.2909 136.3366 104.1616 97.8139 95.9337 162.329 150.2194 103.3195 112.6849 81.5664 95.5102 105.8875 151.3929 83.3069 165.8448 136.0932 84.3162 85.5864 107.3028 141.2323 95.1847 91.7963 81.5594 84.1554 135.2237 128.0349 96.4397 122.2141 108.396 135.1163 100.3843 89.5847 155.7548 152.4684 107.4925 112.6018 78.9326 99.8507 145.8651 92.8593 90.9175 87.5108 91.628 100.1526 144.3977 96.5701 132.4519 80.2474 83.062 110.9233 139.6097 95.8842 91.6248 150.4857 160.8121 109.2673 113.0012 83.0947 94.9074 141.5437 81.8385 86.7251 83.9281 94.1665 151.9743 104.4166 97.3832 91.5879 85.7471 136.3555 97.2206 130.7788 95.2541 96.632 154.8601 156.8429 108.0426 112.5434 79.9842 93.877 99.9898 146.1861 77.316 130.4718 84.9314 83.4377 108.2777 93.3472 146.3652 100.8934 132.7414 84.9093 85.08 121.9356 135.158 102.4877 99.9153 132.3444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 2 4 6 14 17 20 7 7 5 3 3 2 4 6 14 17 20 7 7 5 3 1 1 1 1 1 1 14 17 23 26 29 1 1 1 1 1 1 14 17 23 26 8 10 12 23 26 29 11 9 13 13 11 8 10 12 23 26 29 11 9 13 13 4 2 2 8 10 12 1 1 1 1 1 4 2 2 8 10 12 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.3849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.9941 177.6295 174.2675 175.0462 184.173 192.5218 192.0748 189.969 187.509 191.8861 182.7375 179.1902 179.9029 178.1339 184.3573 183.1331 180.1544 180.0007 178.8582 189.8611 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 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 2 2 2 2 4 4 4 4 8 8 8 8 12 12 12 12 20 20 20 20 26 26 26 26 1 1 1 1 1 7 7 7 7 11 11 11 11 15 15 15 15 16 16 16 16 2 2 2 2 4 4 4 4 10 10 10 10 12 12 12 12 23 23 23 23 29 29 29 29 7 7 7 7 9 9 9 9 18 18 18 18 19 19 19 19 2 2 2 2 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 26 26 26 26 5 5 5 5 9 9 9 9 21 21 21 21 22 22 22 22 2 2 2 2 6 6 6 6 8 8 8 8 10 10 10 10 17 17 17 17 26 26 26 26 29 29 29 29 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 20 20 20 20 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 12 12 12 12 17 17 17 17 23 23 23 23 36 36 36 36 36 36 36 36 36 36 36 35 35 35 35 35 35 35 35 35 35 35 35 34 34 34 34 34 34 34 34 34 34 34 34 34 33 33 33 33 33 33 33 33 33 33 33 33 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 23 23 23 23 23 23 32 32 32 32 32 32 10 10 10 10 10 11 11 11 11 11 15 15 15 15 15 16 16 16 16 16 29 29 29 29 29 6 6 6 6 6 7 7 7 7 7 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 6 6 6 6 6 7 7 7 7 7 14 14 14 14 14 18 18 18 18 18 19 19 19 19 19 8 8 8 8 9 9 9 9 17 17 17 17 21 21 21 21 22 22 22 22 12 12 12 12 12 13 13 13 13 13 27 27 27 27 27 28 28 28 28 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 4 6 8 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 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 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 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 26 20 14 17 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 26 26 26 26 26 29 29 29 29 29 29 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 14 14 14 14 14 14 29 29 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 29 23 17 20 29 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 1 2 12 27 28 1 2 10 14 30 31 1 6 10 15 16 29 1 6 8 18 19 20 1 6 8 14 18 19 1 4 5 8 21 22 23 1 6 10 15 16 17 1 2 10 26 30 31 4 5 13 20 24 25 2 3 13 27 28 29 1 4 12 20 24 25 1 4 12 20 24 25 1 2 12 27 28 29 1 2 12 27 28 29 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 -178.5982 1.2474 92.2798 -90.8967 105.7327 -74.4217 16.6107 -166.5659 1.2952 -178.8592 -87.8268 88.9966 -75.3003 104.5453 -164.4222 12.4012 45.1511 -135.0034 -43.9709 132.8525 -134.9039 44.9417 135.9742 -47.2024 -77.046 -77.0015 -76.7979 76.1312 -76.9729 6.468 -172.5069 116.1845 -93.0612 -173.469 7.5561 -63.7525 87.0018 -77.2762 103.7488 32.4403 -176.8054 86.6512 -92.3238 -163.6323 -12.878 -104.0297 75.9695 -14.6131 166.8301 177.7904 -2.2104 -92.7931 88.6501 -1.8976 178.1017 87.519 -91.0378 71.8427 -108.158 161.2593 -17.2975 132.1381 -47.8626 -138.4453 42.9979 -45.1742 134.8251 44.2424 -134.3144 0.599 171.0215 -88.8331 81.3171 -179.8799 -9.4574 90.688 -99.1618 85.5127 -104.0647 -3.9194 166.2309 -81.8572 88.5654 -171.2893 -1.1391 107.1851 -69.4341 11.3638 -158.0301 177.3051 0.6859 81.4838 -87.9101 -80.057 103.3238 -175.8783 14.7278 -1.0288 -177.6481 -96.8501 93.756 -139.3874 43.9933 124.7912 -44.6026 40.6751 -135.9442 -55.1462 135.4599 -5.1368 176.6226 88.7314 -95.0776 177.8599 -0.3807 -88.272 87.919 -108.8662 72.8932 -14.9981 161.1929 92.6815 -85.5591 -173.4504 2.7406 -174.807 6.3348 -58.2854 80.3586 -96.4031 84.7387 20.1185 158.7625 5.1826 -173.6756 121.7042 -99.6518 74.2614 -104.5968 -169.217 -30.5729 -37.0117 144.1301 79.5099 -141.8461 142.4233 -36.435 -101.0551 37.5889 139.9309 -38.9273 -103.5475 35.0965 -177.3364 -7.1975 88.9092 -88.9057 103.8818 -85.9794 10.1273 -167.6876 -66.7689 103.3699 -160.5234 21.6617 2.4457 172.5846 -91.3087 90.8764 45.437 -144.4241 -48.3175 133.8677 -134.6247 35.5142 131.6209 -46.194 -131.7767 38.3621 134.4688 -43.3461 -110.0293 71.3808 -20.7675 164.3775 177.5285 -1.0614 -93.2097 91.9353 75.0163 -103.5736 164.2781 -10.5769 -4.2284 177.1816 85.0333 -89.8216 134.1632 -44.4268 -136.5751 48.57 -42.8015 138.6085 46.4602 -128.3948 -146.4258 -89.9815 158.4239 4.0767 52.8672 141.8175 85.9352 -164.1889 -162.2622 -12.9392 -61.4283 -142.3302 -86.1425 163.4188 10.524 59.1991 161.6578 142.7169 86.1924 -163.8831 -10.2575 -58.9 -162.4035 142.9293 -163.189 87.0302 -160.9814 -64.0488 -15.4971 -142.6364 162.5612 51.1853 -86.2053 54.997 7.4215 162.6593 -143.0337 163.3887 -86.1124 64.0944 15.4775 160.9112 142.7332 -163.5981 85.8124 -161.2988 -62.4943 -14.0527 -61.6392 -171.93 17.0468 -116.6683 92.4864 100.2489 66.3855 173.919 -17.8734 -119.1761 -104.5457 119.9483 40.682 96.4165 -16.3022 89.0645 -161.4319 -112.7242 137.1306 -167.135 80.1464 -174.4869 -64.9834 -16.2756 -40.5421 -96.4472 16.2478 168.8006 120.4239 -89.004 -136.4227 167.6723 -79.6328 72.92 24.5433 175.1155 -0.4486 -118.1691 150.8786 111.4252 -48.0759 118.0675 0.347 -90.6052 -130.0587 70.4403 -151.3516 90.9279 -0.0244 -39.4778 161.0211 -111.4472 130.8322 39.88 0.4266 -159.0745 47.577 -70.1435 -161.0957 159.4508 -0.0502 -0.5381 -118.3066 -48.3291 107.8055 149.6823 117.5882 -0.1803 69.7973 -134.0682 -92.1914 -105.6997 136.5319 -153.4906 2.644 44.5208 -148.8113 93.4202 163.3977 -40.4677 1.4091 47.0584 -70.71 -0.7325 155.4021 -162.7211 1.528 117.2478 -113.5997 -152.4321 51.5192 -116.2387 -0.5188 128.6336 89.8013 -66.2475 -46.1919 69.528 -161.3196 159.8481 3.7993 106.0727 -138.2074 -9.0549 -47.8873 156.064 149.3358 -94.9443 34.2082 -4.6242 -160.6729 -6.4813 -108.1898 155.8429 106.465 110.5248 8.8163 -87.151 -136.529 39.469 -62.2395 -158.2068 152.4152 -152.8391 105.4524 9.4851 -39.8929 -105.6655 152.626 56.6588 7.2808 2.77 -116.0337 -45.0977 151.7378 110.7947 106.7751 -12.0285 58.9075 -104.2571 -145.2001 -153.2447 87.9516 158.8876 -4.2769 -45.22 -113.5448 127.6516 -161.4125 35.423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 32 33 34 35 36 S 3 1.00 1.3010701000e+01 1.9622572000e+00 4.4453796000e-01 1.9682158000e-02 1.3796524000e-01 4.7831935000e-01 S 1 1.00 1.2194962000e-01 1.0000000000e+00 P 1 1.00 8.0000000000e-01 1.0000000000e+00 2 3 4 5 6 7 8 9 10 11 12 13 15 16 18 19 21 22 24 25 27 28 30 31 S 5 1.00 9.1849303010e+03 1.3815105503e+03 3.1387147580e+02 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7.336274 8.676654 4.622757 3.363943 5.860489 6.066541 4.908074 6.364184 5.396628 7.307603 8.802518 9.640179 8.141086 10.490032 10.482198 7.157096 9.092722 8.603273 4.060506 3.553893 5.058496 2.484928 0.000000 5.299925 4.639437 3.323790 7.433985 8.878646 5.788217 5.921501 6.796729 8.659909 3.725773 3.370525 5.917988 7.179126 4.145586 5.413989 3.940317 6.805073 8.126999 8.886231 8.126174 10.604841 10.208141 7.596147 9.832021 9.203432 4.848590 5.101329 6.103629 2.486573 2.031812 0.000000 4.861438 4.370985 5.204909 4.325138 5.144730 6.698488 8.809261 6.487748 7.480535 6.477310 7.443447 3.816285 1.352144 7.508683 9.830930 9.657790 7.534120 9.855358 9.700249 5.782805 7.040643 7.965368 3.107431 3.263920 2.791397 3.015721 3.686046 2.863771 5.760105 6.690492 7.803086 0.000000 5.049218 4.281404 5.204352 6.777341 9.004141 4.256840 5.201916 6.626863 7.281766 4.230838 1.358423 6.742723 7.453972 2.989597 3.313936 2.727734 5.688765 6.365693 7.642884 7.563730 9.875046 9.544569 7.762605 9.937842 9.850703 5.681403 6.283304 7.585871 2.987213 3.292520 2.736743 8.452940 0.000000 5.019931 6.717747 8.979874 4.339549 5.136864 4.232199 5.211109 4.246907 1.357648 6.636889 7.283205 6.804452 7.481124 5.686714 6.375587 7.646205 2.992694 3.332683 2.742088 3.020807 3.096807 2.718713 5.711070 6.822755 7.838920 7.732306 9.920283 9.987812 7.551181 9.836332 9.642196 8.501088 8.289465 0.000000 5.017632 6.612147 7.233240 6.682566 7.334241 4.220100 1.360669 4.253192 5.188191 4.244053 5.185057 6.801004 8.898635 2.970946 2.670186 3.178301 2.968046 2.659059 3.177955 5.702584 7.583118 6.319886 7.517153 9.751674 9.801479 7.528671 9.476377 9.831059 5.672788 7.715113 6.516774 9.871594 5.306149 5.314648 0.000000 5.028055 4.272685 1.358760 6.783813 7.651356 6.636647 7.270168 6.694377 9.002314 4.214519 5.257097 4.310738 5.292465 5.703383 7.787168 6.595293 7.550800 9.567329 9.841731 7.692915 10.011850 9.944047 6.104951 7.989031 6.949256 2.957761 2.727531 3.077118 3.023310 2.764428 3.257103 5.418271 5.382236 10.037507 8.280715 0.000000 H5Mo7S24(1-,7) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36/rA:36nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0075,.1245,.0045;1.804,.4472,1.74;3.5371,.7579,-1.7871;-1.2948,1.4351,1.7379;-2.7095,2.6497,-1.4897;-.4989,-1.6606,1.7252;-1.0042,-3.3559,-1.7845;-1.7675,-.3485,-1.7243;-3.4783,-.8976,1.7705;1.2446,-1.2287,-1.7528;2.4546,-2.6101,1.717;.5747,1.9579,-1.6794;1.046,3.5743,1.498;.6607,-2.7177,-.0281;.3828,-5.0739,.7382;1.7824,-4.8178,-.7212;-2.0538,-1.9417,-.0088;-3.0441,-4.0961,.762;-4.1283,-3.1289,-.6649;-2.809,.812,.0355;-5.0196,1.797,.689;-5.1508,.4764,-.8253;-.9346,2.8679,-.0942;-1.8625,4.9674,.8221;-.7618,5.2255,-.8581;2.2616,1.9414,.0043;4.4453,2.6423,.9;3.7272,3.8452,-.5744;2.7561,-.8266,-.0068;5.1337,-.8394,.7155;4.7063,-2.1767,-.7533;1.3908,4.7047,.8411;3.284,-3.5275,1.1552;-4.6809,-1.2321,1.2366;-1.3435,-4.5516,-1.2308;4.767,1.0367,-1.2814; 0.0483861 0.0462635 0.0270443 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 958 958 958 958 958 MxSgAt= 36 MxSgA2= 36. 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 958 958 958 958 958 MxSgAt= 36 MxSgA2= 36. 1 12.0295 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 Mo S S S S S S S S S S S S Mo S S Mo S S Mo S S Mo S S Mo S S Mo S S H H H H H 95 33 33 33 33 33 33 33 33 33 33 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 1 1 1 1 1 0.00000 -0.00198 -0.00631 0.01224 0.00212 -0.00349 -0.00432 0.00079 -0.00403 0.00162 -0.00283 -0.00982 0.00396 0.00000 0.05416 0.06854 0.00000 0.05624 0.08117 -0.00000 0.06438 0.08333 0.00000 0.04622 0.05880 0.00000 0.04635 0.05115 0.00000 0.04978 0.07181 -0.00071 0.00066 0.00097 0.00040 0.00373 -0.00001 -0.11328 -0.36128 0.70049 0.12132 -0.19981 -0.24717 0.04528 -0.23045 0.09249 -0.16207 -0.56232 0.22675 -0.00002 3.10054 3.92371 -0.00003 3.21947 4.64680 0.00000 3.68553 4.77039 -0.00000 2.64575 3.36605 -0.00006 2.65321 2.92826 -0.00002 2.84956 4.11097 -0.52950 0.48819 0.71965 0.30117 2.78096 -0.00000 -0.04042 -0.12891 0.24995 0.04329 -0.07130 -0.08820 0.01616 -0.08223 0.03300 -0.05783 -0.20065 0.08091 -0.00001 1.10635 1.40008 -0.00001 1.14879 1.65809 0.00000 1.31509 1.70220 -0.00000 0.94407 1.20109 -0.00002 0.94673 1.04488 -0.00001 1.01679 1.46690 -0.18894 0.17420 0.25679 0.10747 0.99232 -0.00000 -0.03778 -0.12051 0.23366 0.04047 -0.06665 -0.08245 0.01510 -0.07687 0.03085 -0.05406 -0.18757 0.07563 -0.00001 1.03423 1.30881 -0.00001 1.07390 1.55000 0.00000 1.22936 1.59123 -0.00000 0.88253 1.12279 -0.00002 0.88501 0.97676 -0.00001 0.95051 1.37127 -0.17662 0.16284 0.24005 0.10046 0.92763 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 0.015329 0.061920 0.013133 0.155805 0.119840 -0.007922 -0.017161 0.010059 0.023563 0.018648 0.015433 -0.028631 -0.006644 -0.008968 0.117642 0.036983 0.008437 0.135485 0.028257 0.008946 -0.519509 -0.654241 0.007170 0.510005 0.618732 0.055734 0.088673 0.103902 0.004803 -0.486800 -0.631951 0.006756 -0.003284 -0.003173 0.006704 0.002296 0.029842 -0.064593 -0.013212 -0.058664 -0.101624 0.023526 -0.004294 -0.017667 -0.006619 -0.032317 0.005341 -0.062622 -0.019365 0.028617 -0.194899 -0.230013 0.019286 -0.187298 -0.207062 0.009623 0.480848 0.458757 0.007315 -0.356528 -0.424782 -0.023490 -0.287172 -0.352412 0.010177 0.347473 0.303450 0.000258 0.002480 0.002088 -0.002172 -0.000099 -0.045171 0.002673 0.000079 -0.097141 -0.018216 -0.015604 0.021455 0.007609 -0.016944 0.013669 -0.020775 0.091253 0.026009 -0.019649 0.077257 0.193030 -0.027724 0.051813 0.178805 -0.018569 0.038661 0.195484 -0.014485 -0.153478 -0.193950 -0.032244 0.198499 0.248510 -0.014981 0.139327 0.328501 -0.007014 0.000804 0.001085 -0.004532 -0.002197 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 0.010895 0.039609 0.059905 -0.131049 -0.056968 0.024329 0.003451 -0.002745 0.011334 -0.039605 -0.004254 -0.012921 0.080741 -0.007596 0.474088 0.485004 -0.004678 -0.542634 -0.495868 -0.003310 -0.229358 -0.237723 -0.014077 0.347125 0.458009 0.012671 -0.431384 -0.434389 0.006620 0.015858 0.035855 -0.003567 0.004450 -0.005514 -0.000210 -0.004833 -0.028559 -0.029968 0.036591 -0.066851 -0.070224 -0.021698 -0.001611 -0.060754 0.011496 -0.046002 -0.001596 -0.067348 0.036056 0.017424 0.741323 0.770416 -0.041465 -0.751331 -0.764369 -0.011039 0.209678 0.257555 0.004504 0.655392 0.823667 -0.028941 -0.710954 -0.801399 -0.008196 -0.007890 -0.062712 0.000301 0.001574 -0.002535 -0.000075 -0.005137 -0.002905 -0.003956 -0.004247 0.036401 0.013580 -0.001215 -0.029474 -0.016361 0.008934 0.027450 0.015390 -0.046229 -0.004732 0.016878 0.522305 0.617523 -0.003331 0.551483 0.631410 -0.014532 -1.006234 -1.127762 -0.022887 0.255630 0.301181 0.106207 0.504681 0.464648 -0.027849 -0.850566 -1.043406 0.000394 -0.001452 -0.002136 0.001847 -0.001415 0.3713 -0.0156 0.9284 0.6974 -0.6554 -0.2899 0.613 0.7551 -0.2324 -0.0565 0.017 0.0396 1.975 -0.593 -1.383 0.705 -0.211 -0.493 0.659 -0.198 -0.461 1 Mo 95 -0.2873 0.9559 -0.0612 0.314 0.1543 0.9368 0.9049 0.2499 -0.3445 -0.0762 -0.008 0.0843 -3.126 -0.329 3.455 -1.115 -0.117 1.233 -1.043 -0.11 1.152 2 S 33 -0.637 0.679 0.3649 -0.0546 -0.5119 0.8573 0.7689 0.5262 0.3631 -0.0717 3.0E-4 0.0714 -2.939 0.012 2.927 -1.049 0.004 1.045 -0.98 0.004 0.977 3 S 33 0.2951 0.85 -0.4363 0.3727 0.3181 0.8717 0.8798 -0.4198 -0.2229 -0.1228 -0.1124 0.2353 -5.036 -4.61 9.646 -1.797 -1.645 3.442 -1.68 -1.538 3.218 4 S 33 0.2472 0.968 0.0433 0.3476 -0.1303 0.9286 0.9045 -0.2145 -0.3687 -0.1156 -0.0464 0.162 -4.738 -1.903 6.641 -1.691 -0.679 2.37 -1.58 -0.635 2.215 5 S 33 0.6975 -0.2634 0.6664 -0.4877 0.5069 0.7108 0.525 0.8208 -0.2251 -0.0378 -0.0016 0.0394 -1.551 -0.065 1.616 -0.554 -0.023 0.577 -0.517 -0.022 0.539 6 S 33 -0.281 0.8106 0.5137 0.9581 0.2059 0.1992 -0.0557 -0.5482 0.8345 -0.0242 -0.0168 0.0409 -0.991 -0.687 1.678 -0.354 -0.245 0.599 -0.331 -0.229 0.56 7 S 33 0.6416 0.3341 0.6905 -0.3104 0.9363 -0.1646 -0.7015 -0.1087 0.7044 -0.0568 -0.0139 0.0706 -2.327 -0.569 2.896 -0.83 -0.203 1.033 -0.776 -0.19 0.966 8 S 33 -0.1221 -0.4163 0.901 -0.4165 0.8455 0.3343 0.9009 0.3345 0.2766 -0.0226 -0.0087 0.0313 -0.928 -0.355 1.283 -0.331 -0.127 0.458 -0.309 -0.119 0.428 9 S 33 0.4506 0.891 -0.0551 0.5702 -0.2398 0.7857 0.6869 -0.3855 -0.6161 -0.054 -0.0281 0.0821 -2.216 -1.152 3.367 -0.791 -0.411 1.202 -0.739 -0.384 1.123 10 S 33 -0.0079 -0.4209 0.9071 0.5868 0.7326 0.3451 0.8097 -0.535 -0.2412 -0.0279 0.0092 0.0187 -1.144 0.377 0.767 -0.408 0.134 0.274 -0.382 0.126 0.256 11 S 33 0.5331 0.7558 0.3803 0.7597 -0.6254 0.178 -0.3724 -0.1941 0.9076 -0.095 -0.0338 0.1288 -3.895 -1.385 5.28 -1.39 -0.494 1.884 -1.299 -0.462 1.761 12 S 33 -0.6841 0.695 0.2212 -0.1755 -0.4513 0.8749 0.708 0.5597 0.4307 -0.1003 0.0212 0.0791 -4.114 0.87 3.244 -1.468 0.31 1.158 -1.372 0.29 1.082 13 S 33 -0.5529 -0.2651 0.79 0.8315 -0.1138 0.5437 -0.0543 0.9575 0.2834 -0.0375 0.0035 0.034 1.31 -0.121 -1.189 0.467 -0.043 -0.424 0.437 -0.04 -0.397 14 Mo 95 -0.5511 -0.3094 0.7749 -0.5451 0.8367 -0.0536 0.6318 0.4519 0.6298 -0.6585 -0.5372 1.1957 -26.999 -22.025 49.024 -9.634 -7.859 17.493 -9.006 -7.347 16.353 15 S 33 -0.4102 -0.5433 0.7325 -0.6983 0.7037 0.131 0.5867 0.4578 0.668 -0.6964 -0.5963 1.2927 -28.552 -24.449 53.001 -10.188 -8.724 18.912 -9.524 -8.155 17.679 16 S 33 0.5478 0.0716 0.8335 0.0677 0.9893 -0.1295 0.8338 -0.1274 -0.5371 -0.0553 0.0194 0.0359 1.93 -0.678 -1.253 0.689 -0.242 -0.447 0.644 -0.226 -0.418 17 Mo 95 0.5328 -0.3045 0.7896 0.5583 0.8277 -0.0575 0.636 -0.4714 -0.611 -0.6678 -0.5916 1.2595 -27.381 -24.256 51.637 -9.77 -8.655 18.425 -9.133 -8.091 17.224 18 S 33 0.4177 -0.5266 0.7404 0.6972 0.7083 0.1105 -0.5826 0.4701 0.663 -0.7015 -0.5967 1.2982 -28.761 -24.462 53.223 -10.263 -8.729 18.991 -9.594 -8.16 17.753 19 S 33 0.2946 0.3647 0.8833 0.9082 -0.3945 -0.14 0.2974 0.8434 -0.4474 -0.0283 0.0121 0.0162 0.987 -0.422 -0.565 0.352 -0.151 -0.201 0.329 -0.141 -0.188 20 Mo 95 -0.095 0.6126 0.7846 0.9818 0.1878 -0.0278 -0.1644 0.7677 -0.6193 -0.7724 -0.5693 1.3417 -31.666 -23.341 55.007 -11.299 -8.329 19.628 -10.563 -7.786 18.349 21 S 33 -0.2944 0.601 0.743 0.9424 0.3116 0.1214 -0.1585 0.736 -0.6582 -0.8189 -0.6997 1.5185 -33.574 -28.685 62.259 -11.98 -10.236 22.216 -11.199 -9.568 20.767 22 S 33 0.1132 0.557 0.8228 0.8437 0.3835 -0.3757 -0.5248 0.7367 -0.4265 -0.0294 -0.0012 0.0306 1.025 0.043 -1.069 0.366 0.015 -0.381 0.342 0.014 -0.356 23 Mo 95 -0.3919 -0.37 0.8423 -0.4343 0.8815 0.1851 0.811 0.2933 0.5062 -0.5707 -0.4739 1.0446 -23.4 -19.428 42.828 -8.35 -6.933 15.282 -7.805 -6.481 14.286 24 S 33 -0.4948 -0.1158 0.8612 -0.3187 0.9462 -0.0559 0.8085 0.3021 0.5051 -0.7077 -0.5968 1.3045 -29.014 -24.469 53.483 -10.353 -8.731 19.084 -9.678 -8.162 17.84 25 S 33 0.1512 -0.6789 0.7185 0.896 0.4011 0.1905 -0.4175 0.615 0.669 -0.1387 0.0553 0.0834 4.845 -1.93 -2.915 1.729 -0.689 -1.04 1.616 -0.644 -0.972 26 Mo 95 -0.1623 0.7652 -0.623 0.7733 0.4908 0.4014 -0.6129 0.4166 0.6714 -0.6066 -0.5541 1.1607 -24.869 -22.719 47.588 -8.874 -8.107 16.981 -8.295 -7.578 15.874 27 S 33 0.7779 0.2577 0.5731 0.0367 0.8918 -0.4509 -0.6273 0.3718 0.6843 -0.6304 -0.6052 1.2356 -25.845 -24.814 50.659 -9.222 -8.854 18.076 -8.621 -8.277 16.898 28 S 33 0.0901 0.5278 0.8446 0.933 -0.3415 0.1139 0.3485 0.7777 -0.5232 -0.0333 0.0014 0.0319 1.162 -0.048 -1.113 0.415 -0.017 -0.397 0.387 -0.016 -0.371 29 Mo 95 -0.0363 0.6626 0.7481 0.9993 0.016 0.0343 0.0108 0.7488 -0.6627 -0.6137 -0.4868 1.1005 -25.16 -19.959 45.119 -8.978 -7.122 16.1 -8.393 -6.658 15.05 30 S 33 0.1884 0.6942 0.6947 0.9815 -0.1583 -0.108 -0.035 -0.7022 0.7111 -0.7311 -0.6308 1.3619 -29.973 -25.864 55.837 -10.695 -9.229 19.924 -9.998 -8.627 18.625 31 S 33 -0.0408 -0.0736 0.9965 0.4018 0.9119 0.0838 0.9148 -0.4038 0.0076 -0.0071 -0.0013 0.0083 -3.765 -0.682 4.446 -1.343 -0.243 1.586 -1.256 -0.227 1.483 32 H 1 0.8368 -0.4699 -0.281 0.3128 -0.011 0.9498 0.4494 0.8826 -0.1378 -0.0063 0.0013 0.005 -3.368 0.715 2.653 -1.202 0.255 0.947 -1.123 0.238 0.885 33 H 1 0.7875 0.5106 0.3451 -0.3583 -0.0763 0.9305 -0.5015 0.8564 -0.1229 -0.0079 0.0022 0.0056 -4.194 1.193 3.0 -1.496 0.426 1.071 -1.399 0.398 1.001 34 H 1 -0.0028 -0.4806 0.877 0.028 0.8766 0.4804 0.9996 -0.0259 -0.011 -0.0055 -0.0012 0.0067 -2.958 -0.622 3.58 -1.056 -0.222 1.278 -0.987 -0.208 1.194 35 H 1 1.64724028e-01 -2.03985381e-01 1.11695436e-01 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 42 16 16 16 16 16 16 16 16 16 16 16 16 42 16 16 42 16 16 42 16 16 42 16 16 42 16 16 42 16 16 1 1 1 1 1 -0.006106874 -0.004812545 0.000653584 -0.001366375 -0.003246249 0.000194537 -0.001720896 -0.000563209 0.000335404 -0.000729864 -0.002093807 0.001301642 0.002118144 0.001240150 -0.000816564 -0.001526844 0.000222467 0.000804045 0.000059054 0.000631510 -0.001037032 0.002032191 0.001631588 -0.000209426 0.002842073 -0.001120035 -0.000435342 0.002312058 0.003606869 -0.000391099 -0.002033129 -0.000104820 0.000200731 -0.001645690 0.001899536 0.001165026 -0.005468785 0.005139964 0.000101267 -0.002836597 0.005676857 0.002794378 0.000089614 -0.001322281 -0.001545907 0.002064612 -0.004077409 0.000189825 -0.007172640 0.000813017 0.004269675 0.001259356 -0.003979522 -0.000436596 0.001502287 -0.003790495 0.000288385 -0.006092794 -0.004821690 0.007908023 0.002191563 0.001226821 -0.001863377 -0.004219340 0.001550068 -0.000556183 0.015743790 -0.007673233 -0.011820417 -0.005786871 0.009014615 -0.001757490 -0.002516731 -0.000660734 0.007279432 -0.010831675 -0.006143700 -0.020535489 0.016868051 0.015472503 0.004856673 0.001216238 -0.007803471 0.006921490 0.007737706 0.003447352 0.001614383 -0.002888625 -0.003649087 -0.004135087 0.005537241 0.001929911 0.001424482 0.000526996 -0.000741487 0.002711471 0.000130722 0.000231687 0.000605636 -0.000189615 0.000198775 0.000605321 -0.000641164 0.000638106 -0.000409706 -0.000457190 0.002031979 -0.000275694 0.020535489 0.004860303 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) 12.0314 12.0322 12.0324 12.0323 12.0319 12.0314 12.0309 12.0305 12.0302 12.0300 12.0300 12.0300 12.0301 12.0301 12.0302 12.0302 12.0302 12.0302 12.0303 12.0303 12.0304 12.0305 12.0307 12.0309 12.0313 12.0326 12.0317 12.0292 12.0308 12.0328 12.0315 12.0318 12.0292 12.0314 12.0319 12.0337 12.0338 12.0317 12.0320 12.0326 12.0320 12.0329 12.0325 12.0325 12.0325 12.0325 12.0326 12.0326 12.0325 12.0330 12.0327 12.0326 12.0326 12.0326 12.0326 12.0326 12.0326 open 1 1 1 -10036.1116780228 -10036.1116798175 -0.000001794688 -10036.1115342236 0.000145593869 -10036.1116700536 -0.000135830000 -10036.1116791535 -0.000009099876 -10036.1116796762 -0.000000522654 -10036.1116804037 -0.000000727501 -10036.1116805476 -0.000000143915 -10036.1116805507 -0.000000003161 -10036.1116805697 -0.000000018990 -10036.1116805717 -0.000000001954 -10036.1116805732 -0.000000001550 -10036.1116805736 -0.000000000338 -10036.1116805742 -0.000000000618 -10036.1116805742 -0.000000000058 -10036.1116805745 -0.000000000226 -10036.1116805742 0.000000000240 -10036.1116805742 0.000000000069 -10036.1116806 18 12.0326 9.701718734813e+03 -4.962720398766e+04 1.694609366525e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762000243 LenY= 14761042781 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 12.0326 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) 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 Mo S S S S S S S S S S S S Mo S S Mo S S Mo S S Mo S S Mo S S Mo S S H H H H H 95 33 33 33 33 33 33 33 33 33 33 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 95 33 33 1 1 1 1 1 0.00000 -0.00425 -0.00406 0.00848 0.00899 -0.00290 -0.00307 0.00126 -0.00708 -0.00153 -0.00615 -0.00787 0.00468 0.00000 0.05959 0.05615 0.00000 0.06134 0.06027 0.00000 0.07876 0.07090 0.00000 0.06007 0.05815 0.00000 0.05684 0.05599 0.00000 0.06552 0.06257 -0.00050 0.00007 0.00064 0.00027 0.00391 -0.00001 -0.24313 -0.23215 0.48517 0.51443 -0.16576 -0.17557 0.07200 -0.40504 -0.08770 -0.35199 -0.45053 0.26781 -0.00002 3.41126 3.21433 -0.00003 3.51124 3.44998 -0.00001 4.50843 4.05852 -0.00001 3.43872 3.32857 -0.00006 3.25371 3.20545 -0.00002 3.75052 3.58166 -0.36976 0.05319 0.47942 0.20237 2.91579 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2.78973 2.79408 2.79755 2.81666 2.82220 2.83857 2.84334 2.84986 2.85719 2.86349 2.86966 2.87052 2.88898 2.89627 2.90215 2.91158 2.91360 2.91950 2.92680 2.93990 2.95639 2.95860 2.97077 2.97302 2.97892 2.99232 3.01968 3.02323 3.04145 3.04549 3.05856 3.06193 3.07034 3.07332 3.08811 3.09193 3.09855 3.11081 3.11666 3.12020 3.12780 3.15601 3.17590 3.19520 3.19793 3.22118 3.24211 3.25369 3.26837 3.34280 3.41225 3.44491 3.45313 3.46759 3.58640 25.00753 25.27089 25.28524 25.39782 25.44380 25.45428 25.51697 85.06472 85.15261 85.16583 85.20382 85.21679 85.21891 85.24498 7-A. 1.61222689e-01 -8.91507003e-02 1.96343701e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4098 -0.2266 0.0499 0.4709 -529.6433 -532.6504 -491.5949 2.0764 -3.2374 1.0063 -11.6805 -14.6875 26.3680 2.0764 -3.2374 1.0063 -12.7739 15.4107 -5.8025 19.1156 -12.4384 4.7982 -3.4118 2.3420 -2.5972 -15.5505 -22694.2372 -21752.5817 -4022.3923 -34.0214 -70.7925 40.9355 12.4340 4.2007 -10.6536 -7447.7385 -4310.9676 -4165.5558 15.5211 -38.4033 -12.4537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 7-A -10036.1116806 12.032634 0. 12.000298 8.893E-9 1.569E-5 -9.7994926,-9.8066312,19.6061239,1.88488,-2.5140728,0.2196187 C01 [X(H5Mo7S24)] 0.1808095 -0.0352449 0.0197944 0.000077900 0.000023789 -0.000010588 -0.000001229 0.000002481 -0.000004702 -0.000015303 -0.000006784 -0.000018031 0.000005553 0.000005116 -0.000005847 0.000003754 0.000000094 0.000000495 0.000002412 -0.000000451 0.000007628 -0.000007618 -0.000007760 0.000015315 -0.000013435 -0.000002232 -0.000008258 0.000011717 0.000014404 0.000014073 -0.000010892 -0.000004413 -0.000001851 0.000007515 -0.000001578 0.000018229 -0.000039836 -0.000033184 0.000015816 -0.000020026 0.000037151 -0.000008743 0.000003251 -0.000018481 -0.000000742 0.000013897 0.000002460 -0.000014121 -0.000000575 0.000009983 0.000008479 0.000009109 -0.000002615 -0.000005267 -0.000000732 0.000009755 -0.000017317 0.000024451 -0.000016367 0.000016974 -0.000042388 -0.000013784 -0.000000543 0.000003999 0.000000628 0.000001106 0.000006016 -0.000027130 -0.000002722 0.000023859 -0.000013557 0.000037278 -0.000011648 -0.000002925 0.000019543 -0.000018935 0.000004681 -0.000002804 0.000004076 -0.000000299 -0.000009488 0.000000538 -0.000004718 0.000019268 -0.000024619 0.000012592 -0.000020964 -0.000009097 0.000017385 -0.000025149 -0.000004373 0.000006659 -0.000000491 0.000012960 0.000010907 0.000007422 -0.000007870 -0.000005803 -0.000004853 0.000000522 0.000010046 -0.000009446 0.000007084 -0.000011072 0.000001474 0.000016247 -0.000003012 -0.000011512 -0.000006283 0.000008036 0.000000341 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36/rA:36nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0445,.111,-.0041;1.582,.9883,1.7229;3.1336,1.7858,-1.8122;-1.6704,.9783,1.7233;-3.3919,1.6733,-1.5089;.0365,-1.7242,1.732;.0728,-3.5222,-1.7627;-1.576,-.8934,-1.7234;-3.0333,-1.9113,1.7813;1.5609,-.8077,-1.755;3.1388,-1.7222,1.7215;-.054,2.0204,-1.7041;-.0987,3.7301,1.4591;1.463,-2.3894,-.0168;1.9217,-4.7108,.7687;3.1742,-4.0502,-.6973;-1.3586,-2.4832,.0054;-1.6398,-4.8309,.7961;-2.9695,-4.2549,-.6346;-2.9219,-.0935,.0308;-5.3275,.1716,.6839;-5.0485,-1.1382,-.8196;-1.7684,2.437,-.121;-3.2948,4.1584,.7819;-2.3275,4.7275,-.9037;1.558,2.5362,-.0259;3.4222,3.8805,.8571;2.3686,4.7928,-.6242;2.8776,.0532,-.0171;5.1451,.7762,.6974;5.1473,-.64,-.7595;-.1177,4.9062,.7923;4.2092,-2.3458,1.164;-4.0758,-2.603,1.2539;.117,-4.7596,-1.1987;4.2191,2.4327,-1.3128; Gaussian 16 GINC-O0411 RABBANI15 Checking optimization ES64L-G16RevA.03 102 C1[X(H5Mo7S24)] UM06L Gen/Auto Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06L/Gen/Auto Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36/rA:36nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0445,.111,-.0041;1.582,.9883,1.7229;3.1336,1.7858,-1.8122;-1.6704,.9783,1.7233;-3.3919,1.6733,-1.5089;.0365,-1.7242,1.732;.0728,-3.5222,-1.7627;-1.576,-.8934,-1.7234;-3.0333,-1.9113,1.7813;1.5609,-.8077,-1.755;3.1388,-1.7222,1.7215;-.054,2.0204,-1.7041;-.0987,3.7301,1.4591;1.463,-2.3894,-.0168;1.9217,-4.7108,.7687;3.1742,-4.0502,-.6973;-1.3586,-2.4832,.0054;-1.6398,-4.8309,.7961;-2.9695,-4.2549,-.6346;-2.9219,-.0935,.0308;-5.3275,.1716,.6839;-5.0485,-1.1382,-.8196;-1.7684,2.437,-.121;-3.2948,4.1584,.7819;-2.3275,4.7275,-.9037;1.558,2.5362,-.0259;3.4222,3.8805,.8571;2.3686,4.7928,-.6242;2.8776,.0532,-.0171;5.1451,.7762,.6974;5.1473,-.64,-.7595;-.1177,4.9062,.7923;4.2092,-2.3458,1.164;-4.0758,-2.603,1.2539;.117,-4.7596,-1.1987;4.2191,2.4327,-1.3128; Checking optimization 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 98 32 32 32 32 32 32 32 32 32 32 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 98 32 32 1 1 1 1 1 97.9055000 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 97.9055000 31.9720718 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 206.6400000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 206.6400000 13.6000000 13.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Structure from the checkpoint file: "01.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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 14 15 17 17 17 18 20 20 20 21 23 23 24 26 26 26 27 29 29 30 2 4 6 8 10 12 14 17 20 23 26 29 26 29 26 29 36 20 23 20 23 14 17 14 17 35 17 20 17 20 34 14 29 14 29 33 23 26 23 26 32 15 16 17 29 16 18 19 20 19 21 22 23 22 24 25 25 27 28 29 28 30 31 31 2.5294 2.5258 2.5276 2.512 2.547 2.5565 2.9198 2.9081 2.8849 2.8975 2.9069 2.9227 2.3355 2.3623 2.4973 2.508 1.3588 2.3621 2.3536 2.3902 2.2683 2.3529 2.346 2.5029 2.5009 1.3607 2.3587 2.3513 2.5071 2.5261 1.3576 2.3522 2.3442 2.505 2.4986 1.3584 2.3704 2.3834 2.6375 2.5249 1.3521 2.4932 2.4798 2.8233 2.8227 2.0382 2.4932 2.4786 2.8557 2.0364 2.5067 2.5174 2.7851 2.0135 2.4716 2.4843 2.0251 2.4621 2.4714 2.8119 2.0339 2.4849 2.4866 2.0318 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 12 12 12 12 14 14 17 17 20 23 23 26 29 14 17 17 20 14 29 23 23 23 26 1 1 1 1 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 15 15 16 16 17 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 14 14 14 18 19 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 8 8 8 8 9 9 9 17 17 17 21 22 1 1 1 1 4 4 4 4 4 5 5 5 12 12 12 12 13 13 13 20 20 1 1 1 1 2 2 2 2 2 3 3 3 12 12 12 12 13 13 13 27 28 1 1 1 1 2 2 2 2 2 2 3 3 3 3 10 10 10 10 11 11 11 14 14 14 26 26 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 3 3 7 7 9 9 11 11 12 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 4 6 10 12 14 17 20 23 6 8 12 14 17 26 29 8 10 20 23 26 29 10 12 14 23 26 29 12 17 20 23 26 14 17 20 29 20 26 23 29 26 26 29 36 36 35 35 34 34 33 33 26 26 32 32 7 11 15 16 7 10 11 15 16 29 10 15 16 29 11 15 16 17 15 16 17 17 29 17 29 29 7 9 18 19 7 8 9 18 19 20 8 18 19 20 9 14 18 19 14 18 19 18 19 20 20 20 5 9 21 22 5 8 9 17 21 22 8 9 17 21 22 9 21 22 23 21 22 23 21 22 23 23 23 5 13 24 25 5 12 13 24 25 12 24 25 13 20 24 25 20 24 25 24 25 3 13 27 28 3 12 13 27 28 12 27 28 13 27 28 29 27 28 29 29 29 3 11 30 31 3 10 11 14 30 31 10 14 30 31 11 26 30 31 26 30 31 26 30 31 30 31 80.091 76.2462 100.9031 101.3833 88.164 126.71 131.1279 97.5701 78.4733 102.2939 101.3009 129.0045 90.7558 94.2181 130.8007 101.4977 100.9567 88.4064 129.0245 126.3877 87.516 76.6752 80.8651 88.2456 86.0219 131.6469 126.7676 79.3163 88.0092 127.6913 129.5555 87.037 129.6889 131.8162 93.2841 90.8889 117.0213 115.4546 116.5768 115.7311 127.5241 69.9992 127.6279 95.6295 98.473 95.9902 95.9312 96.9818 97.5463 96.8969 97.0656 88.9053 80.2824 97.0161 97.4978 95.9595 96.5623 152.9962 158.5928 108.0394 112.6034 79.3115 98.0841 144.2637 93.3974 79.1608 84.2939 83.6142 132.0623 107.8096 148.349 102.6412 93.9964 84.6237 84.6734 132.2208 98.6545 135.5252 132.0346 103.514 121.9775 96.2971 95.7778 153.1265 158.5121 108.324 112.0973 78.5852 97.9481 143.88 92.7662 79.3157 84.1218 83.8274 131.8555 107.69 93.668 148.9549 103.4527 131.7271 85.111 84.9399 98.423 132.1642 121.2909 136.3366 104.1616 97.8139 95.9337 162.329 150.2194 103.3195 112.6849 81.5664 95.5102 105.8875 151.3929 83.3069 165.8448 136.0932 84.3162 85.5864 107.3028 141.2323 95.1847 91.7963 81.5594 84.1554 135.2237 128.0349 96.4397 122.2141 108.396 135.1163 100.3843 89.5847 155.7548 152.4684 107.4925 112.6018 78.9326 99.8507 145.8651 92.8593 90.9175 87.5108 91.628 100.1526 144.3977 96.5701 132.4519 80.2474 83.062 110.9233 139.6097 95.8842 91.6248 150.4857 160.8121 109.2673 113.0012 83.0947 94.9074 141.5437 81.8385 86.7251 83.9281 94.1665 151.9743 104.4166 97.3832 91.5879 85.7471 136.3555 97.2206 130.7788 95.2541 96.632 154.8601 156.8429 108.0426 112.5434 79.9842 93.877 99.9898 146.1861 77.316 130.4718 84.9314 83.4377 108.2777 93.3472 146.3652 100.8934 132.7414 84.9093 85.08 121.9356 135.158 102.4877 99.9153 132.3444 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 2 4 6 14 17 20 7 7 5 3 3 2 4 6 14 17 20 7 7 5 3 3 1 1 1 1 1 1 14 17 23 26 29 1 1 1 1 1 1 14 17 23 26 29 8 10 12 23 26 29 11 9 13 13 11 8 10 12 23 26 29 11 9 13 13 11 4 2 2 8 10 12 1 1 1 1 1 4 2 2 8 10 12 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 -2 182.3849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.9941 177.6295 174.2675 175.0462 184.173 192.5218 192.0748 189.969 187.509 191.8861 182.7375 179.1902 179.9029 178.1339 184.3573 183.1331 180.1544 180.0007 178.8582 189.8611 178.59 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 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 2 2 2 2 4 4 4 4 8 8 8 8 12 12 12 12 20 20 20 20 26 26 26 26 1 1 1 1 1 7 7 7 7 11 11 11 11 15 15 15 15 16 16 16 16 2 2 2 2 4 4 4 4 10 10 10 10 12 12 12 12 23 23 23 23 29 29 29 29 7 7 7 7 9 9 9 9 18 18 18 18 19 19 19 19 2 2 2 2 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 26 26 26 26 5 5 5 5 9 9 9 9 21 21 21 21 22 22 22 22 2 2 2 2 6 6 6 6 8 8 8 8 10 10 10 10 17 17 17 17 26 26 26 26 29 29 29 29 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 14 14 14 14 20 20 20 20 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 12 12 12 12 17 17 17 17 23 23 23 23 36 36 36 36 36 36 36 36 36 36 36 35 35 35 35 35 35 35 35 35 35 35 35 34 34 34 34 34 34 34 34 34 34 34 34 34 33 33 33 33 33 33 33 33 33 33 33 33 26 26 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 23 23 23 23 23 23 32 32 32 32 32 32 10 10 10 10 10 11 11 11 11 11 15 15 15 15 15 16 16 16 16 16 29 29 29 29 29 6 6 6 6 6 7 7 7 7 7 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 6 6 6 6 6 7 7 7 7 7 14 14 14 14 14 18 18 18 18 18 19 19 19 19 19 8 8 8 8 9 9 9 9 17 17 17 17 21 21 21 21 22 22 22 22 12 12 12 12 12 13 13 13 13 13 27 27 27 27 27 28 28 28 28 28 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 4 6 8 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 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 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 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 26 20 14 17 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 26 26 26 26 26 29 29 29 29 29 29 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 14 14 14 14 14 14 29 29 29 29 29 29 23 23 23 23 23 23 26 26 26 26 26 26 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 7 11 15 16 29 23 17 20 29 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 7 9 18 19 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 5 9 21 22 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 5 13 24 25 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 13 27 28 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 3 11 30 31 1 2 12 27 28 1 2 10 14 30 31 1 6 10 15 16 29 1 6 8 18 19 20 1 6 8 14 18 19 1 4 5 8 21 22 23 1 6 10 15 16 17 1 2 10 26 30 31 4 5 13 20 24 25 2 3 13 27 28 29 1 4 12 20 24 25 1 4 12 20 24 25 1 2 12 27 28 29 1 2 12 27 28 29 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 8 9 18 19 20 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 2 3 26 30 31 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 4 5 21 22 23 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 12 13 24 25 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 10 11 14 30 31 -178.5982 1.2474 92.2798 -90.8967 105.7327 -74.4217 16.6107 -166.5659 1.2952 -178.8592 -87.8268 88.9966 -75.3003 104.5453 -164.4222 12.4012 45.1511 -135.0034 -43.9709 132.8525 -134.9039 44.9417 135.9742 -47.2024 -77.046 -77.0015 -76.7979 76.1312 -76.9729 6.468 -172.5069 116.1845 -93.0612 -173.469 7.5561 -63.7525 87.0018 -77.2762 103.7488 32.4403 -176.8054 86.6512 -92.3238 -163.6323 -12.878 -104.0297 75.9695 -14.6131 166.8301 177.7904 -2.2104 -92.7931 88.6501 -1.8976 178.1017 87.519 -91.0378 71.8427 -108.158 161.2593 -17.2975 132.1381 -47.8626 -138.4453 42.9979 -45.1742 134.8251 44.2424 -134.3144 0.599 171.0215 -88.8331 81.3171 -179.8799 -9.4574 90.688 -99.1618 85.5127 -104.0647 -3.9194 166.2309 -81.8572 88.5654 -171.2893 -1.1391 107.1851 -69.4341 11.3638 -158.0301 177.3051 0.6859 81.4838 -87.9101 -80.057 103.3238 -175.8783 14.7278 -1.0288 -177.6481 -96.8501 93.756 -139.3874 43.9933 124.7912 -44.6026 40.6751 -135.9442 -55.1462 135.4599 -5.1368 176.6226 88.7314 -95.0776 177.8599 -0.3807 -88.272 87.919 -108.8662 72.8932 -14.9981 161.1929 92.6815 -85.5591 -173.4504 2.7406 -174.807 6.3348 -58.2854 80.3586 -96.4031 84.7387 20.1185 158.7625 5.1826 -173.6756 121.7042 -99.6518 74.2614 -104.5968 -169.217 -30.5729 -37.0117 144.1301 79.5099 -141.8461 142.4233 -36.435 -101.0551 37.5889 139.9309 -38.9273 -103.5475 35.0965 -177.3364 -7.1975 88.9092 -88.9057 103.8818 -85.9794 10.1273 -167.6876 -66.7689 103.3699 -160.5234 21.6617 2.4457 172.5846 -91.3087 90.8764 45.437 -144.4241 -48.3175 133.8677 -134.6247 35.5142 131.6209 -46.194 -131.7767 38.3621 134.4688 -43.3461 -110.0293 71.3808 -20.7675 164.3775 177.5285 -1.0614 -93.2097 91.9353 75.0163 -103.5736 164.2781 -10.5769 -4.2284 177.1816 85.0333 -89.8216 134.1632 -44.4268 -136.5751 48.57 -42.8015 138.6085 46.4602 -128.3948 -146.4258 -89.9815 158.4239 4.0767 52.8672 141.8175 85.9352 -164.1889 -162.2622 -12.9392 -61.4283 -142.3302 -86.1425 163.4188 10.524 59.1991 161.6578 142.7169 86.1924 -163.8831 -10.2575 -58.9 -162.4035 142.9293 -163.189 87.0302 -160.9814 -64.0488 -15.4971 -142.6364 162.5612 51.1853 -86.2053 54.997 7.4215 162.6593 -143.0337 163.3887 -86.1124 64.0944 15.4775 160.9112 142.7332 -163.5981 85.8124 -161.2988 -62.4943 -14.0527 -61.6392 -171.93 17.0468 -116.6683 92.4864 100.2489 66.3855 173.919 -17.8734 -119.1761 -104.5457 119.9483 40.682 96.4165 -16.3022 89.0645 -161.4319 -112.7242 137.1306 -167.135 80.1464 -174.4869 -64.9834 -16.2756 -40.5421 -96.4472 16.2478 168.8006 120.4239 -89.004 -136.4227 167.6723 -79.6328 72.92 24.5433 175.1155 -0.4486 -118.1691 150.8786 111.4252 -48.0759 118.0675 0.347 -90.6052 -130.0587 70.4403 -151.3516 90.9279 -0.0244 -39.4778 161.0211 -111.4472 130.8322 39.88 0.4266 -159.0745 47.577 -70.1435 -161.0957 159.4508 -0.0502 -0.5381 -118.3066 -48.3291 107.8055 149.6823 117.5882 -0.1803 69.7973 -134.0682 -92.1914 -105.6997 136.5319 -153.4906 2.644 44.5208 -148.8113 93.4202 163.3977 -40.4677 1.4091 47.0584 -70.71 -0.7325 155.4021 -162.7211 1.528 117.2478 -113.5997 -152.4321 51.5192 -116.2387 -0.5188 128.6336 89.8013 -66.2475 -46.1919 69.528 -161.3196 159.8481 3.7993 106.0727 -138.2074 -9.0549 -47.8873 156.064 149.3358 -94.9443 34.2082 -4.6242 -160.6729 -6.4813 -108.1898 155.8429 106.465 110.5248 8.8163 -87.151 -136.529 39.469 -62.2395 -158.2068 152.4152 -152.8391 105.4524 9.4851 -39.8929 -105.6655 152.626 56.6588 7.2808 2.77 -116.0337 -45.0977 151.7378 110.7947 106.7751 -12.0285 58.9075 -104.2571 -145.2001 -153.2447 87.9516 158.8876 -4.2769 -45.22 -113.5448 127.6516 -161.4125 35.423 -5.5201 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00101 0.00153 0.00188 0.00216 0.00259 0.00268 0.00301 0.00310 0.00332 0.00352 0.00430 0.00437 0.00488 0.00553 0.00644 0.00650 0.00719 0.00788 0.00832 0.00867 0.00904 0.00963 0.01022 0.01030 0.01073 0.01148 0.01213 0.01279 0.01376 0.01470 0.01580 0.01726 0.01758 0.01807 0.01866 0.01955 0.02054 0.02187 0.02362 0.02551 0.02745 0.02753 0.02978 0.03453 0.03686 0.03830 0.03985 0.04068 0.04327 0.04408 0.04677 0.04820 0.04878 0.05023 0.05243 0.05388 0.05472 0.05590 0.05700 0.05771 0.05886 0.05977 0.06052 0.06336 0.06367 0.06737 0.06885 0.07067 0.07108 0.07182 0.07302 0.07421 0.07553 0.07704 0.07823 0.08160 0.08212 0.08256 0.08371 0.08636 0.08806 0.08867 0.09017 0.09076 0.09352 0.09526 0.09807 0.10009 0.10106 0.11372 0.13442 0.13729 0.14170 0.14832 0.15043 0.15469 0.24672 0.25048 0.25051 0.25231 0.26167 Angle between quadratic step and forces= 56.80 degrees. 1 2 0.00041867 0.00000019 0.00000025 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 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 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 4.77980 4.77309 4.77646 4.74706 4.81306 4.83111 5.51763 5.49549 5.45161 5.47548 5.49316 5.52311 4.41355 4.46410 4.71918 4.73939 2.56768 4.46380 4.44759 4.51675 4.28653 4.44625 4.43329 4.72972 4.72605 2.57129 4.45728 4.44322 4.73772 4.77367 2.56558 4.44498 4.42986 4.73380 4.72171 2.56705 4.47939 4.50406 4.98422 4.77143 2.55518 4.71147 4.68612 5.33525 5.33409 3.85172 4.71141 4.68384 5.39657 3.84822 4.73704 4.75714 5.26315 3.80490 4.67057 4.69466 3.82686 4.65266 4.67021 5.31364 3.84343 4.69583 4.69894 3.83957 1.39785 1.33075 1.76109 1.76947 1.53875 2.21151 2.28861 1.70292 1.36962 1.78537 1.76803 2.25155 1.58399 1.64442 2.28290 1.77147 1.76203 1.54298 2.25190 2.20588 1.52744 1.33824 1.41136 1.54018 1.50136 2.29767 2.21251 1.38433 1.53605 2.22863 2.26117 1.51908 2.26350 2.30063 1.62811 1.58631 2.04241 2.01506 2.03465 2.01989 2.22572 1.22172 2.22753 1.66905 1.71868 1.67535 1.67432 1.69265 1.70250 1.69117 1.69411 1.55169 1.40119 1.69325 1.70166 1.67481 1.68533 2.67029 2.76797 1.88564 1.96530 1.38425 1.71189 2.51788 1.63009 1.38162 1.47121 1.45934 2.30492 1.88163 2.58918 1.79143 1.64055 1.47696 1.47783 2.30769 1.72185 2.36536 2.30444 1.80666 2.12891 1.68070 1.67164 2.67256 2.76656 1.89061 1.95647 1.37157 1.70952 2.51118 1.61907 1.38432 1.46820 1.46306 2.30131 1.87955 1.63482 2.59975 1.80559 2.29907 1.48547 1.48248 1.71781 2.30670 2.11693 2.37952 1.81796 1.70717 1.67436 2.83318 2.62182 1.80327 1.96672 1.42360 1.66697 1.84809 2.64230 1.45398 2.89454 2.37527 1.47160 1.49376 1.87279 2.46497 1.66129 1.60215 1.42348 1.46879 2.36010 2.23463 1.68319 2.13304 1.89187 2.35822 1.75204 1.56355 2.71843 2.66108 1.87610 1.96527 1.37763 1.74272 2.54583 1.62070 1.58681 1.52735 1.59921 1.74799 2.52022 1.68547 2.31172 1.40058 1.44971 1.93598 2.43665 1.67349 1.59915 2.62647 2.80670 1.90707 1.97224 1.45028 1.65645 2.47040 1.42835 1.51364 1.46482 1.64352 2.65245 1.82241 1.69966 1.59851 1.49657 2.37985 1.69682 2.28252 1.66250 1.68655 2.70282 2.73742 1.88570 1.96425 1.39599 1.63846 1.74515 2.55143 1.34942 2.27716 1.48233 1.45626 1.88980 1.62922 2.55456 1.76092 2.31677 1.48195 1.48493 2.12818 2.35895 1.78875 1.74385 2.30984 3.18322 3.15894 3.10022 3.04154 3.05513 3.21443 3.36014 3.35234 3.31558 3.27265 3.34904 3.18937 3.12746 3.13990 3.10902 3.21764 3.19628 3.14429 3.14161 3.12167 3.31370 3.11698 -3.11713 0.02177 1.61059 -1.58645 1.84538 -1.29890 0.28991 -2.90712 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0.95918 0.12880 2.83888 -2.49610 2.85198 -1.50275 1.11881 0.27029 2.80875 2.49130 -2.85513 1.49781 -2.81512 -1.09124 -0.24578 -1.07590 -3.00086 0.29790 -2.03641 1.61390 1.74986 1.15835 3.03523 -0.31231 -2.07942 -1.82478 2.09325 0.70951 1.68228 -0.28487 1.55368 -2.81859 -1.96846 2.39285 -2.91756 1.39847 -3.04616 -1.13525 -0.28512 -0.70722 -1.68289 0.28392 2.94667 2.10231 -1.55296 -2.38035 2.92715 -1.38922 1.27354 0.42917 3.05709 -0.00784 -2.06247 2.63325 1.94467 -0.83908 2.06058 0.00596 -1.58152 -2.27010 1.22934 -2.64146 1.58710 -0.00037 -0.68895 2.81049 -1.94505 2.28351 0.69604 0.00746 -2.77629 0.83037 -1.22426 -2.81173 2.78288 -0.00087 -0.00948 -2.06497 -0.84369 1.88079 2.61198 2.05212 -0.00337 1.21791 -2.34080 -1.60961 -1.84503 2.38267 -2.67924 0.04524 0.77643 -2.59737 1.63032 2.85160 -0.70710 0.02409 0.82124 -1.23426 -0.01298 2.71150 -2.84049 0.02669 2.04630 -1.98377 -2.66087 0.89897 -2.02891 -0.00930 2.24382 1.56671 -1.15663 -0.80618 1.21343 -2.81664 2.78944 0.06610 1.85155 -2.41203 -0.15891 -0.83601 2.72383 2.60645 -1.65713 0.59599 -0.08112 -2.80446 -0.11295 -1.88770 2.72053 1.85879 1.92942 0.15467 -1.52028 -2.38202 0.68915 -1.08560 -2.76055 2.66089 -2.66662 1.84181 0.16686 -0.69488 -1.84314 2.66530 0.99034 0.12860 0.04872 -2.02474 -0.78662 2.64910 1.93479 1.86362 -0.20983 1.02829 -1.81918 -2.53349 -2.67473 1.53500 2.77312 -0.07435 -0.78866 -1.98175 2.22798 -2.81709 0.61863 -0.09568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.003963 0.000419 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.383493e-07 0.000000 2.529359 0.000000 4.021770 3.942129 0.000000 2.525808 3.252473 6.019208 0.000000 3.988762 5.971094 6.533530 3.727466 0.000000 2.527593 3.121925 5.871466 3.196403 5.813806 0.000000 4.038196 5.896773 6.127506 5.953640 6.249917 3.930324 0.000000 2.512037 5.038920 5.419064 3.923270 3.151386 3.902602 3.103344 0.000000 4.026221 5.450939 8.038223 3.195417 4.878844 3.075898 4.980238 3.929727 0.000000 2.546963 3.914300 3.033698 5.072458 5.544906 3.914451 3.095616 3.138187 5.901665 0.000000 4.058589 3.125773 4.979315 5.515585 8.038385 3.102379 4.978004 5.897791 6.175352 3.925841 0.000000 2.556511 3.935219 3.198009 3.930166 3.361625 5.083014 5.544354 3.287394 6.040090 3.257076 5.994646 0.000000 3.904014 3.226776 4.992917 3.180029 4.887182 5.462798 7.937582 5.804038 6.367211 5.803117 6.346525 3.595914 0.000000 2.919802 3.801272 4.842242 4.918144 6.504047 2.352855 2.502859 3.792949 4.866092 2.352181 2.505019 4.959330 6.485827 0.000000 5.264342 5.788383 7.094789 6.795614 8.612692 3.660853 3.352535 5.746065 5.780551 4.661885 3.364641 7.438207 8.706745 2.493201 0.000000 5.306274 5.811919 5.941683 7.390237 8.748199 4.599708 3.321603 5.795090 7.017974 3.772946 3.357251 6.948863 8.711754 2.479790 2.038244 0.000000 2.908090 4.862971 6.458185 3.876915 4.868625 2.345996 2.500920 2.358690 2.507095 3.798605 4.873528 4.990654 6.504271 2.823293 4.038002 4.847269 0.000000 5.254298 6.715774 8.565604 5.882747 7.119457 3.652007 3.345649 4.675031 3.381717 5.739179 5.775421 7.463621 8.723781 4.031008 3.563662 5.100500 2.493173 0.000000 5.292849 7.332461 8.667447 5.885013 6.007121 4.587067 3.326402 3.798282 3.366412 5.801919 7.019791 7.001639 8.739821 4.848602 5.108938 6.147491 2.478581 2.036393 0.000000 2.884865 4.931432 6.602835 2.362144 2.390159 3.782275 4.892944 2.351252 2.526117 4.877938 6.499539 3.962726 4.962877 4.949891 6.732373 7.304011 2.855743 4.967122 4.214511 0.000000 5.327935 7.034774 8.968070 3.886557 3.287825 5.784882 6.985213 4.582906 3.287253 7.372703 8.737388 6.077049 6.372107 7.291173 8.740486 9.592224 4.822902 6.215803 5.185772 2.506734 0.000000 5.221682 7.412880 8.745429 4.728408 3.335258 5.719400 5.727184 3.596567 3.379839 6.683433 8.592514 5.975349 7.307087 6.679114 7.991892 8.724020 4.013105 5.278778 3.750998 2.517372 2.013465 0.000000 2.897501 4.089519 5.226216 2.353563 2.268333 4.899695 6.449580 3.700801 4.911912 4.927663 6.691400 2.370392 2.637536 5.809256 8.093173 8.175875 4.938847 7.326631 6.818175 2.785140 4.295027 4.902004 0.000000 5.250095 5.892242 7.326841 3.692995 3.381343 6.826816 8.764018 5.895058 6.157042 7.394319 8.766769 4.610238 3.294949 8.133231 10.289572 10.555451 6.961545 9.140383 8.537924 4.333837 4.476210 5.804770 2.471559 0.000000 5.228147 6.013807 6.269173 4.624967 3.290536 7.359392 8.634652 5.729838 7.195964 6.817852 8.852810 3.624651 3.397849 8.112105 10.484990 10.361462 7.332103 9.732688 9.009318 4.946583 5.681273 6.466681 2.484306 2.025087 0.000000 2.906857 2.335549 2.497280 3.988685 5.238864 4.853464 6.475060 4.946235 6.642772 3.764496 4.866857 2.383447 2.524933 4.926539 7.299467 6.814898 5.805315 8.073098 8.184562 5.194985 7.314714 7.601150 3.329219 5.180127 4.546426 0.000000 5.193074 3.535598 3.405255 5.925165 7.543297 6.606114 8.537050 7.377663 8.721950 5.680351 5.676053 4.701370 3.575144 6.626731 8.721751 8.085316 8.004837 10.075442 10.452854 7.531418 9.504847 9.987552 5.475584 6.723100 6.072638 2.462079 0.000000 5.303498 4.538980 3.322411 6.031251 6.610478 7.311817 8.700971 7.007224 8.939433 5.770383 6.967174 3.836864 3.399622 7.264583 9.615556 8.879912 8.199351 10.521433 10.505078 7.231523 9.071791 9.498948 4.787280 5.869747 4.704929 2.471366 2.033857 0.000000 2.922706 2.362299 2.507978 4.956753 6.645065 3.780289 4.868030 4.862292 6.483251 2.344183 2.498623 3.912774 4.955510 2.822676 4.922082 4.169924 4.937539 6.702419 7.288988 5.801553 8.235830 8.055245 5.222867 7.455837 7.051855 2.811855 3.963417 4.805382 0.000000 5.278878 3.713750 3.370995 6.895258 8.863017 5.781054 7.089238 7.336274 8.676654 4.622757 3.363943 5.860489 6.066541 4.908074 6.364184 5.396628 7.307603 8.802518 9.640179 8.141086 10.490032 10.482198 7.157096 9.092722 8.603273 4.060506 3.553893 5.058496 2.484928 0.000000 5.299925 4.639437 3.323790 7.433985 8.878646 5.788217 5.921501 6.796729 8.659909 3.725773 3.370525 5.917988 7.179126 4.145586 5.413989 3.940317 6.805073 8.126999 8.886231 8.126174 10.604841 10.208141 7.596147 9.832021 9.203432 4.848590 5.101329 6.103629 2.486573 2.031812 0.000000 4.861438 4.370985 5.204909 4.325138 5.144730 6.698488 8.809261 6.487748 7.480535 6.477310 7.443447 3.816285 1.352144 7.508683 9.830930 9.657790 7.534120 9.855358 9.700249 5.782805 7.040643 7.965368 3.107431 3.263920 2.791397 3.015721 3.686046 2.863771 5.760105 6.690492 7.803086 0.000000 5.049218 4.281404 5.204352 6.777341 9.004141 4.256840 5.201916 6.626863 7.281766 4.230838 1.358423 6.742723 7.453972 2.989597 3.313936 2.727734 5.688765 6.365693 7.642884 7.563730 9.875046 9.544569 7.762605 9.937842 9.850703 5.681403 6.283304 7.585871 2.987213 3.292520 2.736743 8.452940 0.000000 5.019931 6.717747 8.979874 4.339549 5.136864 4.232199 5.211109 4.246907 1.357648 6.636889 7.283205 6.804452 7.481124 5.686714 6.375587 7.646205 2.992694 3.332683 2.742088 3.020807 3.096807 2.718713 5.711070 6.822755 7.838920 7.732306 9.920283 9.987812 7.551181 9.836332 9.642196 8.501088 8.289465 0.000000 5.017632 6.612147 7.233240 6.682566 7.334241 4.220100 1.360669 4.253192 5.188191 4.244053 5.185057 6.801004 8.898635 2.970946 2.670186 3.178301 2.968046 2.659059 3.177955 5.702584 7.583118 6.319886 7.517153 9.751674 9.801479 7.528671 9.476377 9.831059 5.672788 7.715113 6.516774 9.871594 5.306149 5.314648 0.000000 5.028055 4.272685 1.358760 6.783813 7.651356 6.636647 7.270168 6.694377 9.002314 4.214519 5.257097 4.310738 5.292465 5.703383 7.787168 6.595293 7.550800 9.567329 9.841731 7.692915 10.011850 9.944047 6.104951 7.989031 6.949256 2.957761 2.727531 3.077118 3.023310 2.764428 3.257103 5.418271 5.382236 10.037507 8.280715 0.000000 H5Mo7S24(1-,7) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441.1400000000008 AuxInfo=1/0/N:1;14;17;20;23;26;29;2;3;4;5;6;7;8;9;10;11;12;13;15;16;18;19;21;22;24;25;27;28;30;31;32;33;34;35;36/rA:36nMoS0S0S0S0S0S0S0S0S0S0S0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0MoS0S0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0075,.1245,.0045;1.804,.4472,1.74;3.5371,.7579,-1.7871;-1.2948,1.4351,1.7379;-2.7095,2.6497,-1.4897;-.4989,-1.6606,1.7252;-1.0042,-3.3559,-1.7845;-1.7675,-.3485,-1.7243;-3.4783,-.8976,1.7705;1.2446,-1.2287,-1.7528;2.4546,-2.6101,1.717;.5747,1.9579,-1.6794;1.046,3.5743,1.498;.6607,-2.7177,-.0281;.3828,-5.0739,.7382;1.7824,-4.8178,-.7212;-2.0538,-1.9417,-.0088;-3.0441,-4.0961,.762;-4.1283,-3.1289,-.6649;-2.809,.812,.0355;-5.0196,1.797,.689;-5.1508,.4764,-.8253;-.9346,2.8679,-.0942;-1.8625,4.9674,.8221;-.7618,5.2255,-.8581;2.2616,1.9414,.0043;4.4453,2.6423,.9;3.7272,3.8452,-.5744;2.7561,-.8266,-.0068;5.1337,-.8394,.7155;4.7063,-2.1767,-.7533;1.3908,4.7047,.8411;3.284,-3.5275,1.1552;-4.6809,-1.2321,1.2366;-1.3435,-4.5516,-1.2308;4.767,1.0367,-1.2814; 0.0483861 0.0462635 0.0270443 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 958 958 958 958 958 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -10036.1116805740 -10036.1116805738 0.000000000171 -10036.1116805742 -0.000000000338 -10036.1116805741 0.000000000095 -10036.1116806 4 12.0326 9.701718734545e+03 -4.962720394397e+04 1.694609362182e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14762000243 LenY= 14761042781 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 12.0326 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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. Density fitting will be used, IDenFit= 2 NucTyp= 0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 10729 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 720000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.95D-13 1.00D-09 XBig12= 7.82D+05 6.01D+02. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.95D-13 1.00D-09 XBig12= 4.29D+05 8.63D+01. 108 vectors produced by pass 2 Test12= 2.95D-13 1.00D-09 XBig12= 1.66D+04 1.24D+01. 108 vectors produced by pass 3 Test12= 2.95D-13 1.00D-09 XBig12= 6.60D+02 2.29D+00. 108 vectors produced by pass 4 Test12= 2.95D-13 1.00D-09 XBig12= 2.16D+01 2.98D-01. 108 vectors produced by pass 5 Test12= 2.95D-13 1.00D-09 XBig12= 4.56D-01 3.73D-02. 108 vectors produced by pass 6 Test12= 2.95D-13 1.00D-09 XBig12= 5.66D-03 3.65D-03. 108 vectors produced by pass 7 Test12= 2.95D-13 1.00D-09 XBig12= 6.64D-05 3.08D-04. 89 vectors produced by pass 8 Test12= 2.95D-13 1.00D-09 XBig12= 6.24D-07 3.28D-05. 24 vectors produced by pass 9 Test12= 2.95D-13 1.00D-09 XBig12= 5.16D-09 2.89D-06. 3 vectors produced by pass 10 Test12= 2.95D-13 1.00D-09 XBig12= 4.59D-11 2.26D-07. 3 vectors produced by pass 11 Test12= 2.95D-13 1.00D-09 XBig12= 3.88D-13 2.01D-08. 2 vectors produced by pass 12 Test12= 2.95D-13 1.00D-09 XBig12= 3.62D-15 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.96D-13 Solved reduced A of dimension 985 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 910.61 Bohr**3. 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71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2308 26.6178 31.6896 40.3605 43.6491 50.1866 56.0198 60.2481 76.0207 85.1294 87.1328 92.9043 108.1630 115.0225 118.7787 120.6887 122.4679 125.6965 130.3524 131.9418 136.1230 138.6987 143.8484 146.7847 147.9095 154.9754 155.2171 161.3957 169.0995 174.8360 177.5399 188.2443 191.5364 194.5037 199.5140 210.5266 211.2826 215.5425 218.1062 220.4060 225.3653 229.2165 231.8988 233.7490 237.8620 243.8311 248.8388 249.9312 251.7780 253.9200 257.8346 264.5624 267.8896 268.5324 271.5890 273.0637 280.3182 285.8165 287.2093 289.8287 291.3931 296.0530 300.3173 313.6984 318.8185 321.6050 322.9415 327.5902 339.9379 351.4072 359.3591 366.4163 370.7369 376.1886 394.0165 413.5734 425.8009 431.8402 440.2041 442.3176 469.9739 534.8236 547.1137 553.9985 559.5617 569.3718 579.5540 581.2099 588.0765 612.5419 628.5926 664.0862 671.4552 688.5525 693.9053 705.3546 716.2274 2579.4088 2599.2979 2599.8676 2609.5702 2658.5127 32.4213 31.8959 31.6120 31.7811 30.4395 31.5820 30.4668 29.9743 36.8276 38.4651 34.6268 37.0243 29.1814 29.9493 37.0596 34.4892 34.4390 31.2590 36.9660 32.9583 36.7039 35.9313 40.2985 36.0755 31.6691 34.0588 43.3595 42.6937 39.1471 44.3755 18.1193 36.2444 30.9874 31.5582 31.8017 22.1211 26.0517 17.4358 19.2162 16.8989 28.2230 26.6888 17.1984 28.3648 26.2428 30.8206 31.1148 30.8617 32.9040 32.6512 29.8495 27.8770 26.7382 29.4593 33.9740 29.7874 30.3551 35.8636 31.4481 33.3372 35.8640 39.9681 40.2332 33.1700 35.0367 34.0841 33.8176 36.2787 37.8690 35.7873 35.8562 36.4196 35.4037 36.8205 34.8414 31.8429 29.2664 23.8061 25.4623 23.0970 30.6911 3.5177 2.1710 7.7633 10.3993 8.0969 4.2136 3.8121 1.4645 1.2422 1.0656 1.0534 1.0627 1.0501 1.0511 1.0429 1.0417 1.0375 1.0375 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-0.579967 -1.335423 88 0.261863e+00 -0.581926 -1.339935 89 0.257020e+00 -0.590033 -1.358601 90 0.240621e+00 -0.618667 -1.424534 0.795083e+21 20.900413 48.124978 1 0.102691e+02 1.011533 2.329141 2 0.829588e+01 0.918862 2.115759 3 0.705193e+01 0.848308 1.953302 4 0.565056e+01 0.752092 1.731755 5 0.526505e+01 0.721403 1.661091 6 0.464924e+01 0.667382 1.536704 7 0.422163e+01 0.625480 1.440221 8 0.396372e+01 0.598102 1.377182 9 0.325640e+01 0.512738 1.180623 10 0.296837e+01 0.472518 1.088013 11 0.291320e+01 0.464370 1.069251 12 0.276775e+01 0.442127 1.018036 13 0.245916e+01 0.390786 0.899818 14 0.234762e+01 0.370628 0.853402 15 0.229213e+01 0.360240 0.829483 16 0.226528e+01 0.355122 0.817698 17 0.224104e+01 0.350449 0.806939 18 0.219885e+01 0.342196 0.787935 19 0.214180e+01 0.330780 0.761648 20 0.212328e+01 0.327007 0.752962 21 0.207668e+01 0.317371 0.730773 22 0.204943e+01 0.311633 0.717560 23 0.199796e+01 0.300588 0.692129 24 0.197030e+01 0.294532 0.678186 25 0.196000e+01 0.292257 0.672947 26 0.189889e+01 0.278501 0.641272 27 0.189691e+01 0.278046 0.640224 28 0.184821e+01 0.266751 0.614218 29 0.179272e+01 0.253512 0.583733 30 0.175474e+01 0.244213 0.562320 31 0.173774e+01 0.239984 0.552584 32 0.167551e+01 0.224146 0.516116 33 0.165786e+01 0.219547 0.505526 34 0.164249e+01 0.215504 0.496216 35 0.161767e+01 0.208889 0.480985 36 0.156756e+01 0.195223 0.449517 37 0.156432e+01 0.194326 0.447453 38 0.154656e+01 0.189368 0.436036 39 0.153624e+01 0.186459 0.429338 40 0.152720e+01 0.183896 0.423437 41 0.150840e+01 0.178515 0.411047 42 0.149441e+01 0.174469 0.401730 43 0.148497e+01 0.171716 0.395391 44 0.147859e+01 0.169848 0.391090 45 0.146481e+01 0.165782 0.381728 46 0.144573e+01 0.160088 0.368617 47 0.143051e+01 0.155491 0.358030 48 0.142728e+01 0.154509 0.355770 49 0.142189e+01 0.152866 0.351986 50 0.141575e+01 0.150985 0.347657 51 0.140482e+01 0.147620 0.339907 52 0.138688e+01 0.142039 0.327058 53 0.137839e+01 0.139371 0.320915 54 0.137677e+01 0.138863 0.319744 55 0.136922e+01 0.136474 0.314242 56 0.136565e+01 0.135338 0.311627 57 0.134868e+01 0.129909 0.299127 58 0.133648e+01 0.125962 0.290038 59 0.133347e+01 0.124984 0.287787 60 0.132791e+01 0.123169 0.283607 61 0.132464e+01 0.122099 0.281144 62 0.131515e+01 0.118975 0.273951 63 0.130676e+01 0.116196 0.267552 64 0.128217e+01 0.107945 0.248551 65 0.127340e+01 0.104964 0.241689 66 0.126876e+01 0.103381 0.238044 67 0.126658e+01 0.102631 0.236317 68 0.125913e+01 0.100071 0.230421 69 0.124054e+01 0.093609 0.215543 70 0.122467e+01 0.088021 0.202675 71 0.121440e+01 0.084363 0.194252 72 0.120575e+01 0.081256 0.187099 73 0.120065e+01 0.079416 0.182863 74 0.119443e+01 0.077160 0.177666 75 0.117558e+01 0.070254 0.161766 76 0.115728e+01 0.063440 0.146077 77 0.114695e+01 0.059544 0.137105 78 0.114213e+01 0.057715 0.132893 79 0.113574e+01 0.055280 0.127286 80 0.113418e+01 0.054682 0.125910 81 0.111548e+01 0.047462 0.109285 82 0.108191e+01 0.034190 0.078726 83 0.107683e+01 0.032147 0.074020 84 0.107413e+01 0.031058 0.071513 85 0.107203e+01 0.030206 0.069551 86 0.106847e+01 0.028762 0.066226 87 0.106497e+01 0.027338 0.062949 88 0.106442e+01 0.027114 0.062432 89 0.106219e+01 0.026203 0.060334 90 0.105489e+01 0.023205 0.053433 0.700000e+01 0.845098 1.945910 0.218756e+10 9.339959 21.506051 0.111545e+09 8.047451 18.529940 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4098 -0.2267 0.0499 0.4710 -529.6432 -532.6506 -491.5949 2.0765 -3.2374 1.0062 -11.6803 -14.6877 26.3680 2.0765 -3.2374 1.0062 -12.7740 15.4095 -5.8025 19.1151 -12.4395 4.7980 -3.4118 2.3419 -2.5972 -15.5504 -22694.2322 -21752.5878 -4022.3925 -34.0228 -70.7921 40.9378 12.4330 4.2007 -10.6537 -7447.7390 -4310.9675 -4165.5561 15.5206 -38.4032 -12.4537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 7-A -10036.1116806 12.032634 0. 12.000298 7.73E-9 1.569E-5 0.0933336 0.1428466 -9.7994032,-9.8067185,19.6061217,1.8850166,-2.5140503,0.2195745 C01 [X(H5Mo7S24)] 0.1808167 -0.0352819 0.0197937 -0.3175446 0.142449 -0.0118117 0.0315594 -0.1336981 -0.0215727 0.011896 0.0216681 -0.3999718 0.0182631 0.022043 0.0177824 -0.0050048 -0.1579069 -0.0130143 -0.0053215 0.0098514 -0.0513948 -0.0044653 0.006171 0.1513658 0.0484681 -0.025729 0.0640951 0.1019232 0.054819 -0.2115452 -0.0151182 -0.0098502 -0.034563 0.019684 -0.1334361 -0.0075763 -0.0022409 -0.0024751 -0.1008795 -0.0694756 0.0200244 -0.2680056 -0.1048283 0.0525675 0.0145188 -0.1769606 0.112596 -0.2828302 0.0083566 -0.026374 0.0024028 0.0105556 0.0121884 -0.0195668 -0.0083165 -0.0151068 -0.0370044 -0.0669666 -0.018965 0.0037105 -0.0219163 -0.0391434 -0.1524779 -0.0069562 -0.1865399 -0.1747234 0.0852474 -0.0753996 -0.0098112 -0.0986625 0.1099827 0.0254448 -0.0095566 0.0038747 -0.0367955 0.1241282 0.0711043 0.146423 -0.0103038 0.0040051 0.0868518 0.142618 0.0802533 -0.1792216 0.0379782 0.0647078 0.0024115 0.0049354 0.0890264 0.0211561 0.0125811 -0.0025858 -0.0597153 0.039103 -0.112353 -0.1433193 -0.1053183 -0.0023514 0.0750849 -0.1750435 0.0532957 -0.1498529 -0.0025862 0.019083 -0.0013055 -0.0489893 0.0682575 -0.0110842 -0.0448903 0.1056596 -0.122315 -0.0231714 -0.06285 -0.0139989 -0.055342 0.0042691 -0.2123708 0.0450497 -0.2533317 -0.1788347 -0.371378 -0.4525555 0.1054285 -0.1272948 0.0375752 0.081594 0.141901 0.421318 0.1676913 0.3570284 -0.7459826 -0.0052633 0.3250528 -0.3423994 0.0689941 -0.5358573 0.7264484 -0.0654694 -0.5120673 1.0031542 0.0486709 -0.3055903 0.1332924 -0.0473142 0.4960506 -0.9036474 -0.0484819 0.3478081 0.3529868 -0.1472223 -0.1586877 0.2797478 0.0624885 0.0359695 0.2999534 0.2148218 0.4878035 0.7194038 -0.00341 -0.2346489 -0.372101 0.0751989 0.5376053 0.6950867 -0.0736034 -0.6808292 -0.9994429 -0.0358934 0.237846 0.0649718 -0.0573172 -0.5585353 -0.8291679 -0.0376056 -0.186502 -0.116773 0.0187168 0.2357397 -0.0053578 -0.0937141 -0.0366508 0.0175748 0.2450006 -0.2550547 -0.0093555 0.1281176 0.7618228 0.0878947 -0.0246867 1.1316112 0.1632359 -0.0705881 0.1889934 0.0345317 -0.1187844 -1.0060785 -0.2343039 -0.0745722 -0.9869268 -0.1576613 -0.056316 0.1101914 0.2350777 0.2823717 0.452998 -0.4151976 0.1444325 0.1901968 -0.3341998 0.4143096 -0.3625401 0.5400015 0.0876608 -0.3255151 0.4621283 -0.0798681 0.7434211 -1.0952298 -0.0758307 0.4354836 -0.7140479 -0.0101015 0.2370451 -0.4875562 0.1119205 -0.7738866 1.169824 -0.0634407 -0.0339293 -0.1403449 -0.1811546 0.2320645 0.2382798 0.1132143 -0.0584805 -0.3188752 0.3029503 -0.5009065 -0.6004155 -0.0630426 0.3753343 0.5567788 -0.0656077 -0.4860125 -0.7709974 -0.1065304 0.2932384 0.511766 0.0303425 -0.5001138 -0.8533266 0.0754693 0.5765041 0.966423 -0.0302748 0.333371 0.425919 -0.0082701 0.0934221 0.0845692 -0.1034282 -0.133437 -0.0301587 0.1739202 -0.0803795 -0.0148246 -0.0654153 -1.0803735 -0.1302188 -0.0140065 -0.9336508 0.0523529 -0.0418351 -0.2794129 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