Gaussian 16 GINC-O0412 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 9 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 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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 26 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00233 0.00310 0.00373 0.00570 0.00804 0.00861 0.01027 0.01047 0.01190 0.01216 0.01284 0.01354 0.01394 0.01486 0.01590 0.01691 0.01760 0.01862 0.01996 0.02169 0.02504 0.02580 0.02725 0.02871 0.03195 0.03368 0.03502 0.03598 0.04236 0.04654 0.04695 0.04997 0.05438 0.05497 0.05668 0.05803 0.05907 0.06134 0.06306 0.06512 0.06723 0.06795 0.07333 0.07488 0.07741 0.07866 0.07975 0.08190 0.08291 0.08549 0.08626 0.08818 0.08912 0.09001 0.09236 0.09398 0.09556 0.09564 0.09629 0.09721 0.09787 0.09881 0.09980 0.10163 0.10191 0.10327 0.10393 0.10480 0.10681 0.10716 0.10814 0.11017 0.11084 0.11251 0.11394 0.11438 0.11559 0.11597 0.11949 0.12000 0.12185 0.12349 0.12535 0.12776 0.12917 0.13221 0.13415 0.13837 0.14411 0.15542 0.24184 0.24526 0.24663 0.24904 0.24985 0.25055 0.25164 0.25173 0.25275 0.25554 0.26231 -8.56438234e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 4.80994 4.77978 4.80589 4.76726 4.78910 4.85895 5.42848 5.51157 5.44945 5.44785 5.60766 5.49540 4.45686 4.46331 4.72772 4.73133 2.56460 4.48083 4.45113 4.45360 4.37335 4.43562 4.46880 4.74766 4.74239 2.56061 4.50567 4.43924 4.74264 4.80696 2.56723 4.43353 4.45068 4.77256 4.73290 2.56945 4.43319 4.53259 4.90793 4.77139 2.55639 4.67168 4.70165 5.36278 5.45442 3.84704 4.63641 4.73943 5.49270 3.83853 4.75753 4.71676 5.34961 3.81443 4.74495 4.70953 3.81051 4.63345 4.69129 5.20653 3.84390 4.67155 4.73367 3.84273 1.37107 1.34603 1.77174 1.75264 1.56047 2.23171 2.26875 1.62292 1.35790 1.78761 1.77035 2.24660 1.57938 1.63587 2.25765 1.78272 1.77820 1.56520 2.24860 2.21436 1.56361 1.35267 1.40192 1.55785 1.54200 2.28089 2.23782 1.37683 1.55690 2.24224 2.25534 1.51087 2.26583 2.29857 1.59991 1.55513 2.07423 2.02148 2.07588 2.07007 2.18741 1.16116 2.13705 1.68241 1.71783 1.68967 1.71729 1.68833 1.69179 1.66785 1.67554 1.48591 1.35424 1.68578 1.72687 1.68470 1.66392 2.79107 2.64401 1.88644 1.99476 1.38030 1.79736 2.59404 1.64301 1.39447 1.50057 1.48846 2.30655 1.85302 2.48881 1.66966 1.65847 1.45070 1.46537 2.30969 1.83520 2.27420 2.38336 1.69825 2.13069 1.66658 1.65480 2.81297 2.62610 1.87829 1.95758 1.36988 1.83781 2.62104 1.61889 1.38493 1.49466 1.50753 2.28503 1.85673 1.62182 2.48357 1.67580 2.28932 1.47843 1.47513 1.86288 2.41653 2.08117 2.30416 1.70291 1.73884 1.65590 2.85264 2.58689 1.78661 1.97352 1.38951 1.64050 1.86629 2.65605 1.53299 2.85812 2.45207 1.46778 1.52210 1.85665 2.44333 1.62524 1.62525 1.39532 1.47056 2.31360 2.18463 1.65476 2.11302 1.95016 2.41556 1.75749 1.61676 2.76037 2.67036 1.81784 1.99372 1.42010 1.77172 2.56697 1.61540 1.48189 1.50367 1.68195 1.70988 2.50636 1.67700 2.34866 1.42941 1.44610 1.90373 2.39963 1.65931 1.60840 2.65372 2.77966 1.93325 1.94558 1.39747 1.70706 2.50419 1.40356 1.50059 1.47122 1.69265 2.62647 1.80826 1.68375 1.59628 1.50197 2.34330 1.70478 2.30578 1.68449 1.65672 2.77194 2.66920 1.93009 1.97258 1.37030 1.61996 1.79633 2.58183 1.35135 2.25806 1.48938 1.46482 1.85988 1.66258 2.50724 1.70616 2.31562 1.48607 1.47387 2.13923 2.33101 1.73775 1.77256 2.34248 3.15868 3.14281 3.09867 3.09984 3.06777 3.15504 3.34862 3.32138 3.37424 3.26771 3.34121 3.15802 3.13564 3.14813 3.12579 3.20263 3.15932 3.15390 3.13648 3.17875 3.28421 3.08617 -3.12156 0.00773 1.48340 -1.51357 1.85653 -1.29736 0.17831 -2.81866 0.01716 -3.13674 -1.66107 1.62515 -1.32191 1.80738 -3.00014 0.28608 0.77539 -2.37851 -0.90284 2.38338 -2.35457 0.77471 2.25038 -0.74659 -1.33462 -1.32977 -1.33914 1.32154 -1.33181 0.14708 -3.03291 1.89186 -1.60666 -3.00512 0.09807 -1.26034 1.52432 -1.47245 1.63074 0.27233 3.05699 1.71757 -1.46243 -2.82084 -0.03618 -1.84035 1.30635 -0.22456 2.83129 3.11921 -0.01727 -1.54818 1.50767 -0.02507 3.12163 1.59072 -1.63661 1.27175 -1.86473 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0.00021 -0.00015 -0.00013 -0.00007 0.00018 -0.00019 -0.00008 -0.00014 -0.00027 -0.00011 -0.00002 -0.00008 -0.00022 -0.00005 0.00027 0.00021 0.00008 0.00024 -0.00016 -0.00023 -0.00036 -0.00020 0.00004 -0.00007 -0.00026 0.00018 0.00010 -0.00001 -0.00020 0.00024 0.00011 -0.00000 -0.00020 0.00025 0.00010 -0.00001 -0.00021 0.00024 0.00010 -0.00001 -0.00020 0.00024 0.00005 -0.00006 -0.00026 0.00019 0.00002 -0.00009 -0.00029 0.00016 0.00002 0.00004 -0.00002 -0.00001 0.00003 0.00006 -0.00000 0.00001 0.00008 0.00010 0.00004 0.00005 0.00002 0.00004 -0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00005 0.00007 0.00001 0.00002 0.00002 0.00004 -0.00002 -0.00001 0.00004 -0.00003 -0.00008 -0.00002 -0.00002 -0.00008 -0.00013 -0.00008 -0.00002 -0.00009 -0.00014 -0.00009 0.00007 0.00000 -0.00005 0.00001 -0.00003 -0.00010 -0.00015 -0.00009 0.00005 -0.00002 -0.00007 -0.00001 0.00009 0.00003 0.00019 0.00025 0.00023 0.00005 0.00005 0.00015 0.00007 0.00057 0.00057 0.00001 0.00008 -0.00007 -0.00009 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0.00007 0.00012 -0.00050 -0.00022 0.00002 -0.00002 -0.00009 -0.00006 0.00004 0.00007 0.00003 -0.00004 -0.00001 0.00009 0.00003 -0.00002 -0.00008 -0.00005 0.00005 -0.00005 -0.00009 -0.00016 -0.00013 -0.00003 0.00001 -0.00004 -0.00010 -0.00007 0.00003 0.00000 -0.00009 -0.00023 -0.00031 0.00004 -0.00005 -0.00019 -0.00027 -0.00001 -0.00011 -0.00025 -0.00033 0.00009 -0.00000 -0.00014 -0.00022 0.00015 0.00005 -0.00009 -0.00017 0.00004 -0.00006 -0.00004 0.00031 0.00064 0.00001 -0.00009 -0.00007 0.00028 0.00061 0.00012 0.00002 0.00004 0.00039 0.00072 0.00022 0.00012 0.00014 0.00049 0.00082 4.80980 4.77970 4.80603 4.76718 4.78939 4.85871 5.42838 5.51173 5.44931 5.44770 5.60782 5.49526 4.45685 4.46332 4.72765 4.73131 2.56461 4.48080 4.45126 4.45368 4.37332 4.43562 4.46879 4.74771 4.74231 2.56061 4.50565 4.43926 4.74261 4.80698 2.56722 4.43351 4.45066 4.77254 4.73286 2.56943 4.43313 4.53252 4.90778 4.77138 2.55641 4.67169 4.70145 5.36291 5.45444 3.84713 4.63651 4.73951 5.49250 3.83850 4.75747 4.71674 5.34994 3.81445 4.74501 4.70957 3.81058 4.63348 4.69145 5.20646 3.84388 4.67169 4.73351 3.84270 1.37107 1.34613 1.77176 1.75261 1.56050 2.23179 2.26876 1.62283 1.35788 1.78765 1.77043 2.24658 1.57936 1.63589 2.25768 1.78267 1.77819 1.56513 2.24863 2.21445 1.56372 1.35261 1.40189 1.55782 1.54207 2.28084 2.23775 1.37678 1.55687 2.24220 2.25532 1.51089 2.26576 2.29852 1.59996 1.55504 2.07421 2.02149 2.07594 2.07012 2.18742 1.16107 2.13694 1.68243 1.71780 1.68962 1.71728 1.68837 1.69179 1.66775 1.67574 1.48582 1.35416 1.68567 1.72688 1.68473 1.66388 2.79098 2.64408 1.88637 1.99490 1.38037 1.79721 2.59397 1.64311 1.39446 1.50052 1.48842 2.30653 1.85299 2.48881 1.66963 1.65850 1.45078 1.46541 2.30974 1.83509 2.27431 2.38327 1.69832 2.13070 1.66657 1.65483 2.81294 2.62615 1.87827 1.95755 1.36988 1.83776 2.62100 1.61886 1.38493 1.49466 1.50752 2.28506 1.85680 1.62173 2.48364 1.67589 2.28930 1.47839 1.47514 1.86291 2.41652 2.08109 2.30420 1.70301 1.73880 1.65599 2.85270 2.58685 1.78651 1.97353 1.38959 1.64056 1.86634 2.65613 1.53303 2.85805 2.45213 1.46772 1.52212 1.85669 2.44328 1.62518 1.62520 1.39531 1.47055 2.31366 2.18461 1.65470 2.11304 1.95019 2.41555 1.75747 1.61685 2.76057 2.67020 1.81772 1.99369 1.42017 1.77193 2.56718 1.61541 1.48174 1.50367 1.68209 1.70979 2.50622 1.67686 2.34867 1.42944 1.44611 1.90382 2.39968 1.65931 1.60840 2.65388 2.77952 1.93327 1.94545 1.39744 1.70727 2.50436 1.40349 1.50060 1.47121 1.69275 2.62639 1.80821 1.68359 1.59623 1.50198 2.34328 1.70496 2.30588 1.68455 1.65669 2.77143 2.66971 1.93009 1.97266 1.37026 1.61994 1.79586 2.58140 1.35143 2.25813 1.48934 1.46477 1.85986 1.66272 2.50762 1.70656 2.31558 1.48613 1.47390 2.13928 2.33130 1.73817 1.77210 2.34218 3.15872 3.14283 3.09874 3.09990 3.06776 3.15500 3.34861 3.32141 3.37432 3.26771 3.34124 3.15797 3.13561 3.14808 3.12584 3.20257 3.15936 3.15392 3.13653 3.17886 3.28418 3.08623 -3.12156 0.00771 1.48351 -1.51359 1.85651 -1.29741 0.17839 -2.81871 0.01710 -3.13682 -1.66102 1.62507 -1.32193 1.80734 -3.00005 0.28604 0.77536 -2.37856 -0.90276 2.38333 -2.35457 0.77470 2.25049 -0.74661 -1.33459 -1.32971 -1.33916 1.32151 -1.33173 0.14713 -3.03297 1.89166 -1.60654 -3.00510 0.09798 -1.26057 1.52442 -1.47239 1.63069 0.27214 3.05712 1.71763 -1.46247 -2.82102 -0.03603 -1.84032 1.30634 -0.22454 2.83137 3.11927 -0.01726 -1.54815 1.50776 -0.02502 3.12164 1.59075 -1.63652 1.27172 -1.86480 2.88750 -0.33978 2.34227 -0.79425 -2.32514 0.73077 -0.77914 2.36751 0.83663 -2.39065 0.03898 3.04185 -1.48462 1.46058 -3.10324 -0.10037 1.65635 -1.68164 1.55114 -1.72918 0.02754 2.97273 -1.50855 1.49432 -3.03215 -0.08695 1.75058 -1.26292 -0.02599 -2.78081 3.02136 0.00786 1.24478 -1.51003 -1.42956 1.84012 3.07705 0.32223 -0.08383 -3.09734 -1.86041 1.66796 -2.49882 0.77087 2.00779 -0.74702 0.62991 -2.38359 -1.14666 2.38171 -0.19033 3.00849 1.46637 -1.76067 3.07715 -0.00721 -1.54934 1.50681 -1.99933 1.19949 -0.34263 2.71352 1.56926 -1.51510 -3.05723 -0.00108 -3.01406 0.09027 -1.21316 1.47629 -1.69023 1.41409 0.11067 2.80011 0.13011 -3.04876 1.93101 -1.66274 1.39309 -1.78577 -3.08919 -0.39975 -0.62308 2.48124 1.17782 -2.41592 2.50971 -0.66915 -1.97257 0.71687 2.49753 -0.68134 -1.98476 0.70468 -3.08216 -0.08315 1.61320 -1.55886 1.84778 -1.43641 0.25995 -2.91212 -1.16406 1.83494 -2.75188 0.35923 0.06246 3.06146 -1.52537 1.58575 0.81496 -2.46923 -0.77287 2.33825 -2.31412 0.68488 2.38124 -0.79082 -2.30732 0.69168 2.38804 -0.78403 -1.92408 1.27287 -0.28521 2.79877 3.07117 -0.01506 -1.57314 1.51084 1.23520 -1.85103 2.87407 -0.32514 -0.10723 3.08972 1.53164 -1.66757 2.31039 -0.77585 -2.33392 0.75005 -0.81029 2.38667 0.82859 -2.37062 -2.55683 -1.59447 2.77856 0.09581 0.94828 2.53142 1.54124 -2.81962 -2.78545 -0.23962 -1.08491 -2.52920 -1.52323 2.79772 0.26298 1.11138 2.77972 2.46997 1.48463 -2.87768 -0.34232 -1.18773 -2.87870 2.48204 -2.85364 1.51041 -2.86819 -0.98940 -0.14211 -2.48978 2.83920 1.11877 -1.50336 0.92870 0.09481 2.85476 -2.48444 2.83587 -1.48624 1.00876 0.15727 2.82818 2.45897 -2.87329 1.47516 -2.82089 -1.05415 -0.20885 -1.19047 -3.05381 0.26479 -2.12235 1.74817 1.72139 1.15890 3.05543 -0.27290 -2.11550 -1.80207 2.10388 0.75423 1.72666 -0.25644 1.62510 -2.75807 -1.92073 2.46027 -2.85048 1.44960 -2.95205 -1.05202 -0.21469 -0.72741 -1.68038 0.25102 2.89789 2.05293 -1.60126 -2.38249 2.94773 -1.40406 1.24282 0.39785 3.02685 -0.01546 -2.01951 2.55752 1.77296 -0.83215 2.03140 0.02736 -1.67880 -2.46336 1.21472 -2.60213 1.67700 -0.02915 -0.81371 2.86437 -1.82540 2.45374 0.74758 -0.03698 -2.64208 0.82120 -1.18285 -2.88901 2.60962 0.00452 -0.00788 -2.09746 -0.85386 1.92604 2.61509 2.06965 -0.01993 1.22368 -2.27961 -1.59055 -1.94331 2.25029 -2.78929 -0.00939 0.67966 -2.63856 1.55504 2.79865 -0.70464 -0.01558 0.83865 -1.25093 -0.00733 2.77257 -2.82156 0.00339 2.00990 -1.98592 -2.67723 0.84936 -2.02603 -0.01952 2.26784 1.57653 -1.18006 -0.83510 1.17141 -2.82441 2.76747 0.01087 1.98445 -2.29222 -0.00486 -0.69617 2.83042 2.65549 -1.62118 0.66618 -0.02513 -2.78172 -0.04275 -1.91323 2.66729 1.84411 1.97639 0.10591 -1.59675 -2.41994 0.78538 -1.08509 -2.78776 2.67224 -2.62480 1.78791 0.08525 -0.73794 -1.75737 2.65533 0.95267 0.12948 0.04975 -2.01525 -0.77999 2.62633 1.90352 1.90573 -0.15927 1.07599 -1.80087 -2.52368 -2.63850 1.57969 2.81494 -0.06192 -0.78472 -1.95615 2.26203 -2.78589 0.62043 -0.10238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001684 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.282077e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 2.5453 2.5293 2.5432 2.5227 2.5343 2.5712 2.8726 2.9166 2.8837 2.8829 2.9674 2.908 2.3585 2.3619 2.5018 2.5037 1.3571 2.3712 2.3554 2.3567 2.3143 2.3472 2.3648 2.5124 2.5096 1.355 2.3843 2.3491 2.5097 2.5437 1.3585 2.3461 2.3552 2.5255 2.5045 1.3597 2.3459 2.3985 2.5972 2.5249 1.3528 2.4721 2.488 2.8379 2.8864 2.0358 2.4535 2.508 2.9066 2.0313 2.5176 2.496 2.8309 2.0185 2.5109 2.4922 2.0164 2.4519 2.4825 2.7552 2.0341 2.4721 2.5049 2.0335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 78.5563 77.1216 101.5135 100.4189 89.4082 127.8678 129.9895 92.9864 77.8018 102.4225 101.4334 128.7205 90.4916 93.7283 129.3541 102.1423 101.8833 89.6791 128.8352 126.8736 89.5883 77.5023 80.3241 89.258 88.3499 130.6852 128.2178 78.8868 89.2038 128.4709 129.2215 86.5664 129.8223 131.6984 91.6681 89.1022 118.8447 115.8223 118.9393 118.6064 125.3293 66.5294 122.4438 96.3953 98.4245 96.8111 98.3937 96.7344 96.9326 95.561 96.0016 85.1365 77.5921 96.5883 98.9425 96.5261 95.3356 159.9167 151.4908 108.0849 114.2914 79.0856 102.981 148.6273 94.1374 79.8971 85.9766 85.2826 132.1555 106.1701 142.5981 95.6645 95.0231 83.1189 83.9598 132.3355 105.1492 130.3022 136.5566 97.3026 122.0796 95.4879 94.813 161.1713 150.4642 107.6183 112.1613 78.4883 105.2985 150.1745 92.7553 79.3508 85.6375 86.3753 130.9223 106.383 92.9232 142.2982 96.0162 131.1683 84.7077 84.5189 106.7351 138.457 119.2423 132.0188 97.5696 99.6282 94.8759 163.4443 148.2178 102.3651 113.0744 79.6132 93.9935 106.9306 152.1806 87.834 163.7582 140.4932 84.0977 87.21 106.3783 139.9926 93.1191 93.1199 79.9458 84.2571 132.5594 125.1701 94.8108 121.0673 111.7359 138.4016 100.6965 92.6335 158.1574 153.0006 104.1545 114.2315 81.3657 101.5122 147.0764 92.5557 84.906 86.154 96.3688 97.9692 143.6037 96.0852 134.5683 81.8994 82.8557 109.0758 137.4889 95.0713 92.1546 152.047 159.2626 110.767 111.4735 80.0693 97.8076 143.4794 80.418 85.9774 84.2949 96.9817 150.4855 103.6056 96.4717 91.46 86.0566 134.2614 97.6768 132.1114 96.514 94.9233 158.8203 152.9337 110.5861 113.0208 78.5123 92.8168 102.9223 147.9278 77.4266 129.3771 85.3354 83.928 106.5632 95.259 143.6544 97.7557 132.6752 85.1458 84.4466 122.5691 133.5572 99.5658 101.5605 134.2143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 180.9788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0698 177.5404 177.6079 175.7702 180.7703 191.8617 190.3009 193.33 187.2259 191.4373 180.9412 179.659 180.3746 179.0947 183.497 181.016 180.705 179.707 182.1292 188.1711 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 -178.8524 0.4426 84.9923 -86.7215 106.3716 -74.3334 10.2163 -161.4975 0.9832 -179.7217 -95.1721 93.1142 -75.74 103.555 -171.8953 16.3909 44.4266 -136.2784 -51.7287 136.5576 -134.9072 44.3878 128.9375 -42.7762 -76.4681 -76.1903 -76.7268 75.7184 -76.3072 8.4273 -173.7732 108.3957 -92.055 -172.1808 5.6188 -72.2123 87.3369 -84.3653 93.4343 15.6032 175.1524 98.4093 -83.7912 -161.6222 -2.073 -105.4446 74.8484 -12.8663 162.2211 178.7175 -0.9895 -88.7042 86.3832 -1.4366 178.8564 91.1417 -93.7709 72.8661 -106.8409 165.4444 -19.4682 134.2007 -45.5063 -133.221 41.8664 -44.6482 135.6448 47.9301 -136.9825 2.2295 174.2804 -85.0662 83.6806 -177.8039 -5.7531 94.9004 -96.3529 88.8714 -99.0778 1.5757 170.3224 -86.4412 85.6097 -173.7369 -4.9901 100.309 -72.3556 -1.4991 -159.3177 173.1148 0.4502 71.3068 -86.5118 -81.9002 105.4352 176.2918 18.4732 -4.7946 -177.4592 -106.6026 95.5788 -143.166 44.1694 115.026 -42.7926 36.099 -136.5656 -65.7091 136.4723 -10.9009 172.382 84.0325 -100.8726 176.3086 -0.4085 -88.758 86.3369 -114.569 68.714 -19.6356 155.4593 89.9211 -86.796 -175.1455 -0.0506 -172.6951 5.1757 -69.4937 84.5746 -96.8488 81.0221 6.3526 160.421 7.4484 -174.6808 110.6497 -95.2819 79.8128 -102.3164 -176.9858 -22.9175 -35.7058 142.165 67.4956 -138.4361 143.7931 -38.3361 -113.0055 41.0628 143.0967 -39.0325 -113.7019 40.3664 -176.5954 -4.7665 92.4311 -89.3156 105.8678 -82.3033 14.8943 -166.8524 -66.6999 105.129 -157.6735 20.5799 3.5774 175.4063 -87.3962 90.8571 46.6928 -141.4783 -44.2808 133.9726 -132.592 39.2369 136.4345 -45.3122 -132.2009 39.628 136.8255 -44.9211 -110.2437 72.9319 -16.3365 160.3591 175.9662 -0.8582 -90.1266 86.569 70.7731 -106.0512 164.6803 -18.624 -6.148 177.0277 87.7592 -95.5452 132.3774 -44.4469 -133.7154 42.9802 -46.4289 136.7467 47.4783 -135.8261 -146.5012 -91.358 159.1891 5.4751 54.3196 145.0368 88.3042 -161.561 -159.5986 -13.7615 -62.1931 -144.913 -87.279 160.3014 15.0729 63.6803 159.2661 141.525 85.07 -164.8701 -19.6094 -68.049 -164.9279 142.2145 -163.4973 86.542 -164.3289 -56.6823 -8.1348 -142.6505 162.6774 64.0972 -86.1342 53.2155 5.4383 163.5686 -142.3333 162.503 -85.1447 57.8067 9.0221 162.0563 140.8982 -164.6173 84.5346 -161.6196 -60.3596 -11.9271 -68.1946 -174.964 15.1777 -121.5937 100.1556 98.6345 66.394 175.057 -15.6431 -121.2136 -103.2562 120.5393 43.2094 98.9266 -14.699 93.1049 -158.0404 -110.0646 140.9569 -163.3259 83.0485 -169.1475 -60.2929 -12.3171 -41.6764 -96.2813 14.3881 166.0471 117.6331 -91.7469 -136.5124 168.8827 -80.4479 71.2111 22.7971 173.4171 -0.8796 -115.7034 146.5389 101.5873 -47.6713 116.3958 1.5721 -96.1857 -141.1373 69.6041 -149.0874 96.0888 -1.6689 -46.6205 164.1209 -104.5832 140.5931 42.8353 -2.1163 -151.3749 47.0568 -67.7669 -165.5247 149.5237 0.2651 -0.4535 -120.1767 -48.9263 110.3857 149.8497 118.5805 -1.1427 70.1076 -130.5803 -91.1164 -111.3487 128.9282 -159.8215 -0.5095 38.9545 -151.1805 89.0963 160.3467 -40.3413 -0.8773 48.0461 -71.677 -0.4267 158.8853 -161.6507 0.1931 115.1602 -113.7799 -153.3907 48.6624 -116.0871 -1.12 129.9399 90.3291 -67.6178 -47.8491 67.118 -161.8221 158.5671 0.6203 113.7038 -131.3292 -0.2692 -39.88 162.1731 152.1481 -92.8848 38.1751 -1.4357 -159.3825 -2.4497 -109.6146 152.8379 105.6773 113.2365 6.0715 -91.476 -138.6366 44.9998 -62.1651 -159.7126 153.1268 -150.395 102.44 4.8925 -42.2681 -100.6986 152.1365 54.589 7.4284 2.8484 -115.4621 -44.6881 150.4601 109.0272 109.1899 -9.1205 61.6535 -103.1983 -144.6313 -151.1816 90.508 161.282 -3.5698 -45.0027 -112.0917 129.5979 -159.6282 35.5201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 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 8.8053870623e+01 2.7039914905e+01 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7.350200 8.721324 4.586637 3.366904 5.829764 6.021917 4.927040 6.189572 5.160372 7.362167 9.087030 9.762530 8.151273 10.527022 10.448920 7.033722 9.071877 8.453806 4.053643 3.581320 5.114387 2.472075 0.000000 5.263541 4.677621 3.349109 7.401700 8.870712 5.799813 5.885360 6.769571 8.650225 3.662521 3.366488 5.870984 7.143395 4.124174 5.141907 3.619070 6.803869 8.341907 8.967760 8.094799 10.587001 10.121724 7.475851 9.797115 9.073308 4.846782 5.126681 6.169730 2.504949 2.033483 0.000000 4.942990 4.323991 5.263559 4.356465 5.114136 6.742940 8.893431 6.586262 7.469403 6.546564 7.355965 3.944496 1.352782 7.527744 9.842060 9.535066 7.610447 9.934053 9.648380 5.801265 7.107265 7.988294 3.062922 3.229167 2.719008 3.044185 3.675693 2.897214 5.711043 6.686533 7.823768 0.000000 4.969115 4.237641 5.176454 6.690702 8.970724 4.241410 5.207047 6.606687 7.289503 4.165705 1.359692 6.653724 7.324281 2.982045 3.144965 2.660379 5.701319 6.709355 7.855741 7.539207 9.851280 9.491413 7.602908 9.866172 9.682062 5.613305 6.252474 7.568073 2.972137 3.246978 2.688489 8.363964 0.000000 4.995422 6.713679 8.980210 4.296851 5.116772 4.244025 5.238666 4.224477 1.358517 6.647364 7.315008 6.764950 7.494664 5.702558 6.684755 7.816780 2.990616 3.183472 2.699353 3.024956 3.017405 2.712863 5.738246 6.839203 7.858128 7.746088 9.972004 9.975463 7.579531 9.878864 9.632491 8.490397 8.314666 0.000000 5.023663 6.667022 7.258862 6.710725 7.492007 4.251505 1.355015 4.300034 5.279661 4.255719 5.239371 6.812506 8.962227 2.992566 2.780653 3.330669 3.021050 2.820893 3.471278 5.793955 7.640883 6.361528 7.580657 9.846037 9.862312 7.586328 9.535459 9.887456 5.746969 7.721171 6.460058 9.961517 5.323304 5.425145 0.000000 5.069846 4.358619 1.357129 6.823567 7.636014 6.728946 7.299634 6.711993 9.034912 4.211517 5.267581 4.295931 5.311513 5.740149 7.653154 6.344661 7.615016 9.759744 9.865748 7.688405 10.042355 9.888550 6.003338 7.959451 6.801307 2.976101 2.718293 3.134382 3.017612 2.775781 3.290696 5.482613 5.355723 10.059793 8.301628 0.000000 H5Mo7S24(1-,9) 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:-.026,.0642,.0192;1.8085,.298,1.768;3.5595,.3951,-1.8279;-1.1652,1.5139,1.7508;-2.4139,2.9702,-1.3941;-.7041,-1.6379,1.783;-1.3585,-3.315,-1.7159;-1.8314,-.2251,-1.719;-3.5768,-.5113,1.7781;1.1078,-1.4003,-1.7107;2.1916,-2.7595,1.7765;.7382,1.8223,-1.6944;1.4444,3.4135,1.5567;.364,-2.7818,.0336;.1565,-5.1503,.7107;1.5174,-4.8346,-.7701;-2.2894,-1.7753,.0336;-3.7555,-3.6485,.6344;-4.5546,-2.4544,-.8015;-2.7175,1.0995,.0069;-4.8626,2.2522,.6456;-5.0417,.9567,-.8919;-.5345,2.9011,-.0453;-1.3067,5.1495,.7631;-.0851,5.2202,-.8397;2.4448,1.7073,-.0129;4.7108,2.2265,.7665;4.0343,3.4971,-.6707;2.6647,-1.0389,.0192;5.033,-1.3387,.6612;4.4106,-2.6606,-.7532;1.8599,4.5406,.9346;2.9285,-3.7503,1.2074;-4.8086,-.7058,1.2392;-1.7697,-4.4911,-1.1833;4.8269,.5455,-1.3666; 0.0488214 0.0457589 0.0270123 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 20.0356 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 0.01579 -0.00785 0.00587 0.02605 0.01880 -0.00773 0.01380 -0.00857 0.00153 0.00339 -0.00322 0.00411 0.00000 0.06131 0.07105 0.00000 0.06290 0.08351 -0.00000 0.07070 0.09274 0.00000 0.05819 0.06323 0.00000 0.04628 0.06080 0.00000 0.05896 0.07637 -0.00054 0.00053 0.00119 0.00117 0.00492 -0.00000 0.67785 -0.33714 0.25183 1.11830 0.80730 -0.33198 0.59270 -0.36807 0.06580 0.14558 -0.13817 0.17634 -0.00001 2.63210 3.05050 -0.00001 2.70053 3.58541 0.00000 3.03552 3.98171 -0.00002 2.49829 2.71478 -0.00003 1.98685 2.61052 -0.00001 2.53138 3.27893 -0.30310 0.29580 0.66361 0.65350 2.75073 -0.00000 0.24187 -0.12030 0.08986 0.39904 0.28807 -0.11846 0.21149 -0.13134 0.02348 0.05195 -0.04930 0.06292 -0.00000 0.93920 1.08849 -0.00000 0.96362 1.27936 0.00000 1.08315 1.42077 -0.00001 0.89145 0.96870 -0.00001 0.70896 0.93150 -0.00000 0.90326 1.17000 -0.10815 0.10555 0.23679 0.23319 0.98153 -0.00000 0.22611 -0.11246 0.08400 0.37303 0.26929 -0.11074 0.19770 -0.12277 0.02195 0.04856 -0.04609 0.05882 -0.00000 0.87797 1.01754 -0.00000 0.90080 1.19596 0.00000 1.01254 1.32816 -0.00001 0.83334 0.90555 -0.00001 0.66274 0.87077 -0.00000 0.84438 1.09373 -0.10110 0.09867 0.22136 0.21798 0.91754 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 0.009979 0.295093 -0.001948 0.150648 0.093369 -0.181866 -0.038044 0.243819 0.017331 0.006792 0.017871 -0.115451 -0.030478 0.000308 0.135834 0.083980 0.002853 0.168937 0.062485 -0.002099 -0.550287 -0.706481 0.048442 0.622274 0.657749 0.078626 0.130842 0.142302 0.018806 -0.586197 -0.676367 0.007034 -0.002042 -0.001973 0.006169 0.004101 0.043630 -0.158701 0.006642 -0.092474 -0.216183 0.322078 0.021996 -0.184229 -0.001829 -0.001527 0.026544 -0.012456 -0.056303 0.036339 -0.262924 -0.285874 0.037504 -0.272578 -0.255714 0.017012 0.506918 0.483358 -0.029858 -0.453104 -0.468445 -0.026130 -0.321805 -0.366986 0.020367 0.388061 0.364455 0.003688 0.002889 0.001862 -0.000374 -0.000546 -0.053609 -0.136392 -0.004694 -0.058173 0.122814 -0.140212 0.016048 -0.059590 -0.015502 -0.005265 -0.044415 0.127907 0.086781 -0.036647 0.127090 0.201894 -0.040357 0.103642 0.193228 -0.014913 0.043369 0.223123 -0.018584 -0.169170 -0.189304 -0.052496 0.190963 0.224684 -0.039173 0.198136 0.311912 -0.010721 -0.000847 0.000110 -0.005795 -0.003555 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 0.011933 0.201864 0.054082 -0.117805 -0.189717 -0.078312 0.010825 0.115629 0.030197 -0.061890 0.021594 -0.035491 0.069798 -0.006016 0.525174 0.505391 -0.020273 -0.580372 -0.511058 -0.008307 -0.209780 -0.283147 -0.044367 0.497944 0.523461 0.010563 -0.443902 -0.536828 0.002083 -0.010446 -0.014467 -0.001875 0.003533 -0.004818 -0.001006 -0.004646 -0.010705 0.053666 0.040608 -0.065086 -0.378539 0.004321 0.019154 0.019741 0.021713 -0.018522 -0.015600 -0.066689 0.041742 0.025615 0.859943 0.840126 -0.028121 -0.881028 -0.802394 0.002776 0.222309 0.301749 0.033139 0.849472 0.923096 -0.012239 -0.740283 -0.905592 0.014114 0.024303 -0.030156 0.000245 0.002079 -0.004134 -0.000311 -0.007144 -0.004593 0.016547 -0.025755 0.029987 0.116409 -0.123827 -0.034646 0.032449 -0.011618 0.017942 0.016833 -0.196569 -0.001459 0.004205 0.573312 0.628811 -0.012948 0.578797 0.636723 -0.018519 -1.079794 -1.220266 0.029919 0.347621 0.340374 0.098581 0.502330 0.534474 -0.026554 -0.994189 -1.122761 0.002122 -0.001909 -0.003527 0.003739 -0.002950 0.1567 0.0269 0.9873 0.9351 -0.3258 -0.1395 0.3179 0.945 -0.0762 -0.0554 0.0074 0.048 1.936 -0.259 -1.677 0.691 -0.092 -0.598 0.646 -0.086 -0.559 1 Mo 95 -0.3586 0.9327 0.0384 -0.0875 -0.0746 0.9934 0.9294 0.3529 0.1083 -0.2356 -0.1424 0.378 -9.661 -5.837 15.498 -3.447 -2.083 5.53 -3.223 -1.947 5.169 2 S 33 0.6459 -0.5517 -0.5277 0.2394 -0.51 0.8262 0.7249 0.66 0.1973 -0.0813 0.023 0.0583 -3.334 0.942 2.392 -1.19 0.336 0.854 -1.112 0.314 0.798 3 S 33 0.3651 0.9296 -0.05 0.2524 -0.0471 0.9665 0.8961 -0.3655 -0.2518 -0.1404 -0.0766 0.217 -5.755 -3.142 8.896 -2.053 -1.121 3.174 -1.92 -1.048 2.968 4 S 33 0.6241 0.7022 0.3427 -0.3843 0.6577 -0.6478 -0.6803 0.2726 0.6804 -0.328 -0.22 0.548 -13.447 -9.019 22.465 -4.798 -3.218 8.016 -4.485 -3.008 7.494 5 S 33 0.8827 0.2296 0.4101 -0.4487 0.1521 0.8806 -0.1398 0.9613 -0.2373 -0.2002 -0.1638 0.364 -8.209 -6.716 14.925 -2.929 -2.396 5.326 -2.738 -2.24 4.978 6 S 33 0.8552 -0.3195 -0.408 0.515 0.6122 0.6001 -0.0581 0.7233 -0.6881 -0.0512 -0.0029 0.0541 -2.1 -0.117 2.217 -0.749 -0.042 0.791 -0.701 -0.039 0.74 7 S 33 -0.2327 0.958 -0.1673 -0.1192 0.1426 0.9826 0.9652 0.2486 0.081 -0.218 -0.0573 0.2753 -8.937 -2.348 11.285 -3.189 -0.838 4.027 -2.981 -0.783 3.764 8 S 33 -0.5152 0.5621 0.647 0.2182 -0.644 0.7332 0.8288 0.5189 0.2091 -0.0429 0.0012 0.0417 -1.758 0.048 1.71 -0.627 0.017 0.61 -0.586 0.016 0.571 9 S 33 0.6815 0.7317 -0.0093 0.2346 -0.2064 0.9499 0.6931 -0.6496 -0.3124 -0.0594 -0.0137 0.0731 -2.435 -0.563 2.999 -0.869 -0.201 1.07 -0.812 -0.188 1.0 10 S 33 0.2803 -0.2677 0.9218 0.7355 -0.5572 -0.3855 0.6168 0.786 0.0406 -0.054 0.0097 0.0444 -2.216 0.397 1.819 -0.791 0.142 0.649 -0.739 0.132 0.607 11 S 33 0.6165 0.6168 0.4893 0.7821 -0.5514 -0.2904 -0.0907 -0.5618 0.8223 -0.2039 -0.0657 0.2695 -8.359 -2.692 11.051 -2.983 -0.961 3.943 -2.788 -0.898 3.686 12 S 33 -0.6559 0.742 0.1388 0.6602 0.653 -0.3711 0.366 0.1518 0.9182 -0.1183 0.0151 0.1032 -4.849 0.619 4.23 -1.73 0.221 1.509 -1.617 0.206 1.411 13 S 33 -0.4578 -0.0748 0.8859 0.8745 0.1414 0.4639 -0.16 0.9871 7.0E-4 -0.0502 0.0129 0.0373 1.755 -0.451 -1.303 0.626 -0.161 -0.465 0.585 -0.151 -0.435 14 Mo 95 -0.5875 -0.2706 0.7627 -0.5025 0.8607 -0.0817 0.6343 0.4312 0.6416 -0.7387 -0.6239 1.3626 -30.286 -25.581 55.867 -10.807 -9.128 19.935 -10.102 -8.533 18.635 15 S 33 -0.3912 -0.5664 0.7254 -0.694 0.6992 0.1717 0.6044 0.4362 0.6666 -0.7421 -0.6331 1.3752 -30.427 -25.955 56.383 -10.857 -9.262 20.119 -10.149 -8.658 18.807 16 S 33 0.4632 0.2134 0.8602 0.7812 0.3601 -0.51 -0.4186 0.9082 1.0E-4 -0.0587 0.0119 0.0468 2.051 -0.414 -1.636 0.732 -0.148 -0.584 0.684 -0.138 -0.546 17 Mo 95 0.6356 -0.147 0.7579 0.4231 0.8875 -0.1826 0.6458 -0.4367 -0.6263 -0.7474 -0.6683 1.4158 -30.644 -27.4 58.045 -10.935 -9.777 20.712 -10.222 -9.14 19.362 18 S 33 0.3367 -0.6093 0.7179 0.7299 0.6506 0.2098 -0.5949 0.4533 0.6638 -0.7235 -0.6237 1.3472 -29.663 -25.572 55.235 -10.585 -9.125 19.709 -9.895 -8.53 18.424 19 S 33 0.0473 0.4238 0.9045 0.9594 0.2327 -0.1592 -0.2779 0.8754 -0.3956 -0.0234 -0.0046 0.028 0.819 0.16 -0.979 0.292 0.057 -0.349 0.273 0.053 -0.326 20 Mo 95 -0.1656 0.6021 0.7811 0.9745 0.2216 0.0358 -0.1516 0.7671 -0.6234 -0.8361 -0.5898 1.426 -34.281 -24.183 58.464 -12.232 -8.629 20.861 -11.435 -8.066 19.501 21 S 33 -0.3042 0.5982 0.7414 0.9369 0.3285 0.1193 -0.1722 0.7309 -0.6604 -0.8852 -0.7673 1.6525 -36.291 -31.46 67.751 -12.95 -11.226 24.175 -12.105 -10.494 22.599 22 S 33 0.399 0.7142 -0.5751 0.0303 0.6165 0.7867 0.9164 -0.3313 0.2244 -0.0787 0.0061 0.0726 2.75 -0.214 -2.536 0.981 -0.077 -0.905 0.917 -0.072 -0.846 23 Mo 95 -0.4118 -0.3356 0.8472 -0.4403 0.8873 0.1375 0.7979 0.3164 0.5131 -0.7197 -0.6464 1.3661 -29.508 -26.5 56.008 -10.529 -9.456 19.985 -9.843 -8.839 18.682 24 S 33 -0.5313 -0.0321 0.8466 -0.2781 0.9505 -0.1386 0.8002 0.3091 0.5139 -0.7815 -0.6712 1.4528 -32.042 -27.52 59.562 -11.433 -9.82 21.253 -10.688 -9.18 19.868 25 S 33 0.0738 -0.6568 0.7505 0.0056 0.7528 0.6582 0.9973 0.0443 -0.0592 -0.14 0.0601 0.0798 4.889 -2.101 -2.788 1.745 -0.75 -0.995 1.631 -0.701 -0.93 26 Mo 95 -0.0791 0.817 -0.5712 0.7732 0.412 0.4821 -0.6292 0.4035 0.6643 -0.63 -0.5672 1.1972 -25.831 -23.254 49.085 -9.217 -8.298 17.515 -8.616 -7.757 16.373 27 S 33 0.7693 0.3594 0.5283 -0.0313 0.847 -0.5306 -0.6382 0.3916 0.6628 -0.7304 -0.682 1.4124 -29.946 -27.96 57.905 -10.685 -9.977 20.662 -9.989 -9.326 19.315 28 S 33 -0.1932 0.3427 0.9193 0.9378 0.3401 0.0703 -0.2886 0.8757 -0.3871 -0.052 0.0206 0.0314 1.818 -0.72 -1.097 0.649 -0.257 -0.392 0.606 -0.24 -0.366 29 Mo 95 -0.0908 0.6691 0.7376 0.9958 0.0706 0.0586 -0.0128 0.7399 -0.6726 -0.7066 -0.5855 1.2921 -28.971 -24.005 52.976 -10.337 -8.566 18.903 -9.664 -8.007 17.671 30 S 33 0.2613 0.6736 0.6913 0.9653 -0.1861 -0.1835 0.005 0.7153 -0.6988 -0.7935 -0.6678 1.4613 -32.531 -27.381 59.912 -11.608 -9.77 21.378 -10.851 -9.133 19.985 31 S 33 -0.0286 -0.1461 0.9889 0.4224 0.8948 0.1444 0.906 -0.4218 -0.0361 -0.011 0.0031 0.0079 -5.891 1.678 4.213 -2.102 0.599 1.503 -1.965 0.56 1.405 32 H 1 0.7454 -0.4299 -0.5094 0.5213 -0.1004 0.8475 0.4155 0.8973 -0.1493 -0.0055 7.0E-4 0.0048 -2.934 0.351 2.584 -1.047 0.125 0.922 -0.979 0.117 0.862 33 H 1 0.6896 0.4956 0.528 -0.5764 -0.0657 0.8145 -0.4384 0.8661 -0.2403 -0.0086 0.0033 0.0053 -4.589 1.772 2.817 -1.637 0.632 1.005 -1.531 0.591 0.94 34 H 1 -0.0131 -0.4557 0.89 0.2088 0.8692 0.4482 0.9779 -0.1917 -0.0838 -0.0077 0.0013 0.0064 -4.111 0.7 3.411 -1.467 0.25 1.217 -1.371 0.234 1.138 35 H 1 3.16436956e-01 -4.26343094e-01 1.09145752e-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 -0.001860668 -0.011494397 0.003737718 -0.004022292 -0.003802716 0.004862450 -0.001659565 -0.000592837 -0.001301990 -0.000456018 -0.003254497 0.000481178 -0.001901946 -0.001203192 -0.003214735 -0.000625242 0.002072930 0.005168419 0.000228718 -0.001036100 -0.002400186 -0.000808209 0.000362763 -0.003871625 0.002840571 -0.001704644 0.000985764 0.004041276 0.001852436 -0.000207930 -0.001304720 -0.000294921 0.000812976 -0.003474443 0.003960234 -0.001463438 -0.004456555 0.005161336 -0.001876974 -0.009748041 0.003241946 0.002676909 0.000585610 0.000749074 -0.003302612 0.002608662 -0.005795342 0.000988230 -0.006519890 -0.005715039 0.006830159 0.001680118 -0.001537049 -0.002374759 0.000490630 -0.005157524 0.000399171 -0.010987570 -0.005308842 0.000782162 0.000567761 -0.000874306 -0.001108032 -0.003450301 0.004095137 0.000677786 0.027154042 -0.004994826 -0.005828106 -0.009156794 0.013017135 -0.003690984 -0.003198705 -0.000836557 0.010046661 -0.006051375 -0.007222010 -0.021626453 0.019503674 0.017785738 0.004736792 0.001758915 -0.007895378 0.006967615 0.005155312 0.013286524 0.002790191 -0.003753122 -0.004823481 -0.005149895 0.007973249 0.003715169 0.001638873 0.000480223 -0.000420791 0.003250356 0.000271536 0.000158899 0.000323753 -0.000150149 0.000433654 0.001090717 -0.000669293 0.001603102 -0.001353141 -0.001085397 0.002468369 -0.000477018 0.027154042 0.005973835 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) 20.0374 20.0380 20.0376 20.0366 20.0364 20.0366 20.0370 20.0378 20.0384 20.0387 20.0389 20.0385 20.0389 20.0385 20.0385 20.0391 20.0392 20.0393 20.0394 20.0394 20.0394 20.0394 20.0395 20.0395 open 1 1 1 -10036.0848046170 -10036.0848050493 -0.000000432257 -10036.0847942108 0.000010838467 -10036.0848043512 -0.000010140415 -10036.0848046828 -0.000000331551 -10036.0848048770 -0.000000194195 -10036.0848050967 -0.000000219723 -10036.0848051517 -0.000000054970 -10036.0848051565 -0.000000004791 -10036.0848051591 -0.000000002648 -10036.0848051597 -0.000000000604 -10036.0848051603 -0.000000000582 -10036.0848051608 -0.000000000553 -10036.0848051608 -0.000000000007 -10036.0848051610 -0.000000000113 -10036.0848051608 0.000000000124 -10036.0848051608 0.000000000033 -10036.0848051609 -0.000000000142 -10036.0848052 18 20.0395 9.701738145096e+03 -4.960444136689e+04 1.693491382774e+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. 20.0395 (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 0.02083 -0.00972 0.00739 0.04209 0.01001 -0.00872 0.01566 -0.01156 -0.00128 0.00394 -0.00425 -0.00068 0.00000 0.05357 0.06005 0.00000 0.06275 0.07113 -0.00000 0.07401 0.07245 0.00000 0.07552 0.06316 0.00000 0.05978 0.05967 0.00000 0.06252 0.06593 0.00003 0.00042 0.00113 0.00146 0.00409 0.00000 0.89439 -0.41727 0.31732 1.80709 0.42987 -0.37442 0.67216 -0.49633 -0.05502 0.16895 -0.18259 -0.02919 -0.00003 2.30007 2.57807 -0.00001 2.69408 3.05402 0.00000 3.17758 3.11070 -0.00001 3.24242 2.71178 -0.00001 2.56670 2.56208 -0.00001 2.68437 2.83067 0.01621 0.23301 0.63409 0.81329 2.28364 0.00000 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2.81264 2.81753 2.83085 2.84098 2.84798 2.85209 2.85671 2.87223 2.87404 2.89429 2.90066 2.90335 2.90796 2.91662 2.91900 2.92586 2.94508 2.95063 2.95642 2.96878 2.97791 2.99584 3.01304 3.02852 3.02992 3.03490 3.04453 3.05310 3.06262 3.06755 3.07460 3.07836 3.08415 3.10434 3.10769 3.11683 3.12677 3.13486 3.16976 3.17695 3.18702 3.20149 3.21810 3.23993 3.24697 3.25659 3.34627 3.38801 3.42376 3.45357 3.47903 3.58749 24.99707 25.26675 25.27122 25.39293 25.42736 25.45158 25.50855 85.06699 85.15771 85.16949 85.20936 85.21828 85.22261 85.24525 9-A. 1.04073078e-01 -1.28765183e-01 9.27938023e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2645 -0.3273 0.2359 0.4824 -531.6776 -527.5981 -492.1108 4.8100 -3.6120 0.9417 -14.5487 -10.4693 25.0180 4.8100 -3.6120 0.9417 1.2252 -3.2831 -3.5803 7.5833 -7.1553 9.2710 -3.7278 4.2345 8.3733 -10.9201 -23061.8136 -21375.9874 -4033.7620 -8.5662 -72.8000 139.3958 24.5806 0.9777 -20.9552 -7448.6090 -4364.5868 -4113.8303 5.7965 -36.2841 -4.1813 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 9-A -10036.0848052 20.039494 0. 20.000346 5.638E-9 1.269E-5 -12.9680114,-5.6476181,18.6156295,1.2895217,-2.6880937,-0.2757726 C01 [X(H5Mo7S24)] 0.1471893 -0.0755317 0.0930196 0.000031227 0.000057213 -0.000006008 -0.000001545 0.000010450 0.000006240 -0.000007694 0.000017875 0.000017375 -0.000002032 -0.000010661 -0.000005276 -0.000000974 0.000007503 -0.000007171 -0.000005659 -0.000000243 -0.000002470 0.000014843 -0.000009016 0.000000119 0.000013518 -0.000008121 -0.000005602 0.000000577 -0.000012342 -0.000001221 0.000003843 -0.000010038 0.000001467 0.000000314 0.000009359 0.000006202 0.000005082 -0.000012448 0.000006136 -0.000015301 -0.000006500 -0.000015102 -0.000010194 0.000012462 -0.000002709 -0.000008137 -0.000004270 0.000017680 0.000016785 0.000012929 -0.000010672 -0.000019527 -0.000007776 0.000010855 0.000003162 -0.000010203 -0.000015189 0.000012406 -0.000007183 -0.000015540 0.000016182 -0.000021672 -0.000005265 -0.000000517 0.000003713 -0.000002015 0.000008357 -0.000015934 -0.000019565 -0.000004037 -0.000016405 0.000031874 -0.000017577 -0.000003043 -0.000014956 -0.000012470 0.000006436 -0.000003593 -0.000015861 -0.000007431 0.000014459 -0.000009029 0.000016060 0.000000558 0.000000790 -0.000001238 0.000007479 0.000004450 -0.000025978 -0.000025976 -0.000005638 0.000020520 0.000026435 -0.000001634 0.000009172 0.000009716 -0.000005954 0.000004574 0.000008068 -0.000001797 0.000004166 0.000005281 0.000001983 -0.000005673 -0.000014173 0.000008394 0.000000438 -0.000004012 0.000003667 0.000003301 0.000006572 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:-.0465,.0387,.0153;1.5433,1.001,1.7546;3.1011,1.7686,-1.8495;-1.6684,.9208,1.7442;-3.4027,1.7322,-1.4028;.0192,-1.7805,1.7913;.0863,-3.6028,-1.6954;-1.5872,-.9626,-1.7132;-3.0642,-1.9019,1.7933;1.5765,-.8592,-1.7116;3.1215,-1.6454,1.778;-.0556,1.9441,-1.7111;-.0412,3.7069,1.5282;1.4532,-2.4112,.0434;2.2153,-4.6592,.7342;3.3321,-3.8338,-.7544;-1.381,-2.5545,.0499;-1.9707,-4.8546,.6673;-3.1847,-4.0914,-.7713;-2.9272,-.0936,.0096;-5.3533,.1054,.6517;-5.0003,-1.1634,-.878;-1.6512,2.4324,-.0621;-3.2593,4.1872,.7375;-2.172,4.7314,-.871;1.5568,2.5352,-.0366;3.4254,3.9255,.7297;2.293,4.808,-.7112;2.8607,.1085,.0092;5.1515,.7888,.6423;5.1093,-.6812,-.7621;-.1143,4.9017,.8981;4.1931,-2.261,1.2109;-4.1153,-2.578,1.2609;.1828,-4.8414,-1.1547;4.2024,2.4182,-1.3947; Gaussian 16 GINC-O0412 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:-.0465,.0387,.0153;1.5433,1.001,1.7546;3.1011,1.7686,-1.8495;-1.6684,.9208,1.7442;-3.4027,1.7322,-1.4028;.0192,-1.7805,1.7913;.0863,-3.6028,-1.6954;-1.5872,-.9626,-1.7132;-3.0642,-1.9019,1.7933;1.5765,-.8592,-1.7116;3.1215,-1.6454,1.778;-.0556,1.9441,-1.7111;-.0412,3.7069,1.5282;1.4532,-2.4112,.0434;2.2153,-4.6592,.7342;3.3321,-3.8338,-.7544;-1.381,-2.5545,.0499;-1.9707,-4.8546,.6673;-3.1847,-4.0914,-.7713;-2.9272,-.0936,.0096;-5.3533,.1054,.6517;-5.0003,-1.1634,-.878;-1.6512,2.4324,-.0621;-3.2593,4.1872,.7375;-2.172,4.7314,-.871;1.5568,2.5352,-.0366;3.4254,3.9255,.7297;2.293,4.808,-.7112;2.8607,.1085,.0092;5.1515,.7888,.6423;5.1093,-.6812,-.7621;-.1143,4.9017,.8981;4.1931,-2.261,1.2109;-4.1153,-2.578,1.2609;.1828,-4.8414,-1.1547;4.2024,2.4182,-1.3947; 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 2.5453 2.5293 2.5432 2.5227 2.5343 2.5712 2.8726 2.9166 2.8837 2.8829 2.9674 2.908 2.3585 2.3619 2.5018 2.5037 1.3571 2.3712 2.3554 2.3567 2.3143 2.3472 2.3648 2.5124 2.5096 1.355 2.3843 2.3491 2.5097 2.5437 1.3585 2.3461 2.3552 2.5255 2.5045 1.3597 2.3459 2.3985 2.5972 2.5249 1.3528 2.4721 2.488 2.8379 2.8864 2.0358 2.4535 2.508 2.9066 2.0313 2.5176 2.496 2.8309 2.0185 2.5109 2.4922 2.0164 2.4519 2.4825 2.7552 2.0341 2.4721 2.5049 2.0335 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 78.5563 77.1216 101.5135 100.4189 89.4082 127.8678 129.9895 92.9864 77.8018 102.4225 101.4334 128.7205 90.4916 93.7283 129.3541 102.1423 101.8833 89.6791 128.8352 126.8736 89.5883 77.5023 80.3241 89.258 88.3499 130.6852 128.2178 78.8868 89.2038 128.4709 129.2215 86.5664 129.8223 131.6984 91.6681 89.1022 118.8447 115.8223 118.9393 118.6064 125.3293 66.5294 122.4438 96.3953 98.4245 96.8111 98.3937 96.7344 96.9326 95.561 96.0016 85.1365 77.5921 96.5883 98.9425 96.5261 95.3356 159.9167 151.4908 108.0849 114.2914 79.0856 102.981 148.6273 94.1374 79.8971 85.9766 85.2826 132.1555 106.1701 142.5981 95.6645 95.0231 83.1189 83.9598 132.3355 105.1492 130.3022 136.5566 97.3026 122.0796 95.4879 94.813 161.1713 150.4642 107.6183 112.1613 78.4883 105.2985 150.1745 92.7553 79.3508 85.6375 86.3753 130.9223 106.383 92.9232 142.2982 96.0162 131.1683 84.7077 84.5189 106.7351 138.457 119.2423 132.0188 97.5696 99.6282 94.8759 163.4443 148.2178 102.3651 113.0744 79.6132 93.9935 106.9306 152.1806 87.834 163.7582 140.4932 84.0977 87.21 106.3783 139.9926 93.1191 93.1199 79.9458 84.2571 132.5594 125.1701 94.8108 121.0673 111.7359 138.4016 100.6965 92.6335 158.1574 153.0006 104.1545 114.2315 81.3657 101.5122 147.0764 92.5557 84.906 86.154 96.3688 97.9692 143.6037 96.0852 134.5683 81.8994 82.8557 109.0758 137.4889 95.0713 92.1546 152.047 159.2626 110.767 111.4735 80.0693 97.8076 143.4794 80.418 85.9774 84.2949 96.9817 150.4855 103.6056 96.4717 91.46 86.0566 134.2614 97.6768 132.1114 96.514 94.9233 158.8203 152.9337 110.5861 113.0208 78.5123 92.8168 102.9223 147.9278 77.4266 129.3771 85.3354 83.928 106.5632 95.259 143.6544 97.7557 132.6752 85.1458 84.4466 122.5691 133.5572 99.5658 101.5605 134.2143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 -2 180.9788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0698 177.5404 177.6079 175.7702 180.7703 191.8617 190.3009 193.33 187.2259 191.4373 180.9412 179.659 180.3746 179.0947 183.497 181.016 180.705 179.707 182.1292 188.1711 176.8243 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 -178.8524 0.4426 84.9923 -86.7215 106.3716 -74.3334 10.2163 -161.4975 0.9832 -179.7217 -95.1721 93.1142 -75.74 103.555 -171.8953 16.3909 44.4266 -136.2784 -51.7287 136.5576 -134.9072 44.3878 128.9375 -42.7762 -76.4681 -76.1903 -76.7268 75.7184 -76.3072 8.4273 -173.7732 108.3957 -92.055 -172.1808 5.6188 -72.2123 87.3369 -84.3653 93.4343 15.6032 175.1524 98.4093 -83.7912 -161.6222 -2.073 -105.4446 74.8484 -12.8663 162.2211 178.7175 -0.9895 -88.7042 86.3832 -1.4366 178.8564 91.1417 -93.7709 72.8661 -106.8409 165.4444 -19.4682 134.2007 -45.5063 -133.221 41.8664 -44.6482 135.6448 47.9301 -136.9825 2.2295 174.2804 -85.0662 83.6806 -177.8039 -5.7531 94.9004 -96.3529 88.8714 -99.0778 1.5757 170.3224 -86.4412 85.6097 -173.7369 -4.9901 100.309 -72.3556 -1.4991 -159.3177 173.1148 0.4502 71.3068 -86.5118 -81.9002 105.4352 176.2918 18.4732 -4.7946 -177.4592 -106.6026 95.5788 -143.166 44.1694 115.026 -42.7926 36.099 -136.5656 -65.7091 136.4723 -10.9009 172.382 84.0325 -100.8726 176.3086 -0.4085 -88.758 86.3369 -114.569 68.714 -19.6356 155.4593 89.9211 -86.796 -175.1455 -0.0506 -172.6951 5.1757 -69.4937 84.5746 -96.8488 81.0221 6.3526 160.421 7.4484 -174.6808 110.6497 -95.2819 79.8128 -102.3164 -176.9858 -22.9175 -35.7058 142.165 67.4956 -138.4361 143.7931 -38.3361 -113.0055 41.0628 143.0967 -39.0325 -113.7019 40.3664 -176.5954 -4.7665 92.4311 -89.3156 105.8678 -82.3033 14.8943 -166.8524 -66.6999 105.129 -157.6735 20.5799 3.5774 175.4063 -87.3962 90.8571 46.6928 -141.4783 -44.2808 133.9726 -132.592 39.2369 136.4345 -45.3122 -132.2009 39.628 136.8255 -44.9211 -110.2437 72.9319 -16.3365 160.3591 175.9662 -0.8582 -90.1266 86.569 70.7731 -106.0512 164.6803 -18.624 -6.148 177.0277 87.7592 -95.5452 132.3774 -44.4469 -133.7154 42.9802 -46.4289 136.7467 47.4783 -135.8261 -146.5012 -91.358 159.1891 5.4751 54.3196 145.0368 88.3042 -161.561 -159.5986 -13.7615 -62.1931 -144.913 -87.279 160.3014 15.0729 63.6803 159.2661 141.525 85.07 -164.8701 -19.6094 -68.049 -164.9279 142.2145 -163.4973 86.542 -164.3289 -56.6823 -8.1348 -142.6505 162.6774 64.0972 -86.1342 53.2155 5.4383 163.5686 -142.3333 162.503 -85.1447 57.8067 9.0221 162.0563 140.8982 -164.6173 84.5346 -161.6196 -60.3596 -11.9271 -68.1946 -174.964 15.1777 -121.5937 100.1556 98.6345 66.394 175.057 -15.6431 -121.2136 -103.2562 120.5393 43.2094 98.9266 -14.699 93.1049 -158.0404 -110.0646 140.9569 -163.3259 83.0485 -169.1475 -60.2929 -12.3171 -41.6764 -96.2813 14.3881 166.0471 117.6331 -91.7469 -136.5124 168.8827 -80.4479 71.2111 22.7971 173.4171 -0.8796 -115.7034 146.5389 101.5873 -47.6713 116.3958 1.5721 -96.1857 -141.1373 69.6041 -149.0874 96.0888 -1.6689 -46.6205 164.1209 -104.5832 140.5931 42.8353 -2.1163 -151.3749 47.0568 -67.7669 -165.5247 149.5237 0.2651 -0.4535 -120.1767 -48.9263 110.3857 149.8497 118.5805 -1.1427 70.1076 -130.5803 -91.1164 -111.3487 128.9282 -159.8215 -0.5095 38.9545 -151.1805 89.0963 160.3467 -40.3413 -0.8773 48.0461 -71.677 -0.4267 158.8853 -161.6507 0.1931 115.1602 -113.7799 -153.3907 48.6624 -116.0871 -1.12 129.9399 90.3291 -67.6178 -47.8491 67.118 -161.8221 158.5671 0.6203 113.7038 -131.3292 -0.2692 -39.88 162.1731 152.1481 -92.8848 38.1751 -1.4357 -159.3825 -2.4497 -109.6146 152.8379 105.6773 113.2365 6.0715 -91.476 -138.6366 44.9998 -62.1651 -159.7126 153.1268 -150.395 102.44 4.8925 -42.2681 -100.6986 152.1365 54.589 7.4284 2.8484 -115.4621 -44.6881 150.4601 109.0272 109.1899 -9.1205 61.6535 -103.1983 -144.6313 -151.1816 90.508 161.282 -3.5698 -45.0027 -112.0917 129.5979 -159.6282 35.5201 -5.9129 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 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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 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. 0.00072 0.00136 0.00170 0.00198 0.00224 0.00229 0.00261 0.00290 0.00305 0.00358 0.00378 0.00420 0.00482 0.00541 0.00562 0.00577 0.00601 0.00679 0.00691 0.00719 0.00810 0.00845 0.00876 0.00900 0.00912 0.00992 0.01034 0.01129 0.01166 0.01226 0.01329 0.01359 0.01506 0.01586 0.01694 0.01745 0.01844 0.01910 0.02057 0.02302 0.02410 0.02562 0.02764 0.02941 0.03328 0.03458 0.03555 0.03714 0.03926 0.04140 0.04352 0.04572 0.04703 0.04849 0.04918 0.05074 0.05096 0.05251 0.05394 0.05517 0.05549 0.05615 0.05732 0.06066 0.06234 0.06325 0.06547 0.06583 0.06732 0.06907 0.06994 0.07302 0.07361 0.07389 0.07613 0.07712 0.07910 0.08097 0.08217 0.08243 0.08350 0.08463 0.08611 0.08665 0.08785 0.09111 0.09198 0.09368 0.09542 0.09789 0.10503 0.13656 0.13954 0.14089 0.14741 0.14959 0.15547 0.24819 0.24986 0.25352 0.25751 0.26175 Angle between quadratic step and forces= 64.00 degrees. 1 2 0.00046615 0.00000022 0.00000035 0.00000014 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 4.80994 4.77978 4.80589 4.76726 4.78910 4.85895 5.42848 5.51157 5.44945 5.44785 5.60766 5.49540 4.45686 4.46331 4.72772 4.73133 2.56460 4.48083 4.45113 4.45360 4.37335 4.43562 4.46880 4.74766 4.74239 2.56061 4.50567 4.43924 4.74264 4.80696 2.56723 4.43353 4.45068 4.77256 4.73290 2.56945 4.43319 4.53259 4.90793 4.77139 2.55639 4.67168 4.70165 5.36278 5.45442 3.84704 4.63641 4.73943 5.49270 3.83853 4.75753 4.71676 5.34961 3.81443 4.74495 4.70953 3.81051 4.63345 4.69129 5.20653 3.84390 4.67155 4.73367 3.84273 1.37107 1.34603 1.77174 1.75264 1.56047 2.23171 2.26875 1.62292 1.35790 1.78761 1.77035 2.24660 1.57938 1.63587 2.25765 1.78272 1.77820 1.56520 2.24860 2.21436 1.56361 1.35267 1.40192 1.55785 1.54200 2.28089 2.23782 1.37683 1.55690 2.24224 2.25534 1.51087 2.26583 2.29857 1.59991 1.55513 2.07423 2.02148 2.07588 2.07007 2.18741 1.16116 2.13705 1.68241 1.71783 1.68967 1.71729 1.68833 1.69179 1.66785 1.67554 1.48591 1.35424 1.68578 1.72687 1.68470 1.66392 2.79107 2.64401 1.88644 1.99476 1.38030 1.79736 2.59404 1.64301 1.39447 1.50057 1.48846 2.30655 1.85302 2.48881 1.66966 1.65847 1.45070 1.46537 2.30969 1.83520 2.27420 2.38336 1.69825 2.13069 1.66658 1.65480 2.81297 2.62610 1.87829 1.95758 1.36988 1.83781 2.62104 1.61889 1.38493 1.49466 1.50753 2.28503 1.85673 1.62182 2.48357 1.67580 2.28932 1.47843 1.47513 1.86288 2.41653 2.08117 2.30416 1.70291 1.73884 1.65590 2.85264 2.58689 1.78661 1.97352 1.38951 1.64050 1.86629 2.65605 1.53299 2.85812 2.45207 1.46778 1.52210 1.85665 2.44333 1.62524 1.62525 1.39532 1.47056 2.31360 2.18463 1.65476 2.11302 1.95016 2.41556 1.75749 1.61676 2.76037 2.67036 1.81784 1.99372 1.42010 1.77172 2.56697 1.61540 1.48189 1.50367 1.68195 1.70988 2.50636 1.67700 2.34866 1.42941 1.44610 1.90373 2.39963 1.65931 1.60840 2.65372 2.77966 1.93325 1.94558 1.39747 1.70706 2.50419 1.40356 1.50059 1.47122 1.69265 2.62647 1.80826 1.68375 1.59628 1.50197 2.34330 1.70478 2.30578 1.68449 1.65672 2.77194 2.66920 1.93009 1.97258 1.37030 1.61996 1.79633 2.58183 1.35135 2.25806 1.48938 1.46482 1.85988 1.66258 2.50724 1.70616 2.31562 1.48607 1.47387 2.13923 2.33101 1.73775 1.77256 2.34248 3.15868 3.14281 3.09867 3.09984 3.06777 3.15504 3.34862 3.32138 3.37424 3.26771 3.34121 3.15802 3.13564 3.14813 3.12579 3.20263 3.15932 3.15390 3.13648 3.17875 3.28421 3.08617 -3.12156 0.00773 1.48340 -1.51357 1.85653 -1.29736 0.17831 -2.81866 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-1.48604 1.00930 0.15777 2.82831 2.45917 -2.87302 1.47517 -2.82074 -1.05447 -0.20914 -1.19102 -3.05400 0.26449 -2.12260 1.74880 1.72121 1.15932 3.05572 -0.27257 -2.11572 -1.80192 2.10415 0.75444 1.72692 -0.25617 1.62552 -2.75734 -1.92004 2.46046 -2.85024 1.44985 -2.95164 -1.05132 -0.21402 -0.72760 -1.68061 0.25075 2.89736 2.05242 -1.60162 -2.38289 2.94728 -1.40454 1.24207 0.39712 3.02628 -0.01557 -2.01954 2.55701 1.77212 -0.83228 2.03132 0.02734 -1.67929 -2.46417 1.21461 -2.60253 1.67668 -0.02995 -0.81483 2.86395 -1.82593 2.45328 0.74665 -0.03824 -2.64264 0.82116 -1.18282 -2.88945 2.60885 0.00445 -0.00780 -2.09749 -0.85386 1.92553 2.61487 2.06976 -0.01992 1.22370 -2.28010 -1.59075 -1.94268 2.25082 -2.78875 -0.00936 0.67999 -2.63825 1.55524 2.79887 -0.70493 -0.01559 0.83873 -1.25096 -0.00733 2.77206 -2.82179 0.00333 2.00983 -1.98569 -2.67716 0.84937 -2.02582 -0.01933 2.26835 1.57687 -1.17979 -0.83506 1.17144 -2.82408 2.76763 0.01098 1.98506 -2.29163 -0.00396 -0.69544 2.83109 2.65583 -1.62087 0.66681 -0.02467 -2.78133 -0.04268 -1.91369 2.66663 1.84333 1.97653 0.10552 -1.59734 -2.42064 0.78547 -1.08555 -2.78841 2.67148 -2.62487 1.78730 0.08444 -0.73886 -1.75753 2.65464 0.95178 0.12848 0.04967 -2.01537 -0.78010 2.62651 1.90389 1.90608 -0.15896 1.07631 -1.80026 -2.52288 -2.63812 1.58002 2.81530 -0.06128 -0.78389 -1.95565 2.26249 -2.78542 0.62119 -0.10143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.003971 0.000466 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.544420e-07 0.000000 2.545312 0.000000 4.046880 4.000699 0.000000 2.529349 3.212719 6.031677 0.000000 4.017899 5.913330 6.519226 3.683743 0.000000 2.543167 3.171876 5.945512 3.185432 5.852416 0.000000 4.025472 5.934672 6.161463 5.947464 6.381248 3.934795 0.000000 2.522727 5.067691 5.427508 3.937898 3.264083 3.940916 3.125911 0.000000 4.004174 5.445832 8.046894 3.149294 4.851409 3.085768 4.998979 3.919058 0.000000 2.534282 3.933985 3.041088 5.063608 5.621650 3.942667 3.122227 3.165392 5.908274 0.000000 3.997443 3.081400 4.981414 5.434168 8.005745 3.105308 5.010821 5.901414 6.191052 3.896514 0.000000 2.571247 3.931542 3.164536 3.948078 3.368015 5.113210 5.548708 3.285576 6.010342 3.243746 5.928951 0.000000 3.967905 3.143819 5.003979 3.233659 4.877524 5.493957 7.989896 5.890712 6.377028 5.827682 6.221931 3.687877 0.000000 2.872628 3.818319 4.875348 4.872323 6.545214 2.347229 2.512353 3.798481 4.871212 2.346125 2.525529 4.931908 6.470607 0.000000 5.263361 5.790618 6.984019 6.873148 8.773792 3.771986 3.398802 5.840703 6.049632 4.564069 3.315681 7.398682 8.701377 2.472146 0.000000 5.196448 5.733234 5.713038 7.338493 8.761151 4.655306 3.387321 5.775999 7.150880 3.584237 3.353517 6.765747 8.570320 2.488004 2.035765 0.000000 2.916595 4.909077 6.510382 3.876946 4.957122 2.364785 2.509564 2.384296 2.509697 3.837146 4.907691 5.009493 6.571503 2.837862 4.222770 4.949383 0.000000 5.298289 6.915100 8.713401 5.882708 7.051357 3.830592 3.373539 4.578344 3.343986 5.848541 6.120722 7.452985 8.818314 4.252383 4.191114 5.584140 2.453480 0.000000 5.246434 7.393746 8.660987 5.809425 5.861770 4.708807 3.433969 3.637087 3.374346 5.831006 7.228468 6.863109 8.716803 4.999761 5.634666 6.521892 2.507999 2.031261 0.000000 2.883724 4.922247 6.577479 2.371155 2.356746 3.834243 4.929743 2.349143 2.543732 4.881754 6.490190 3.919036 5.007819 4.955879 6.914894 7.331501 2.906609 4.900508 4.081543 0.000000 5.345288 7.041486 8.972127 3.929046 3.266831 5.806849 6.989185 4.573477 3.251576 7.384985 8.726839 6.085227 6.477486 7.282371 8.943892 9.640039 4.818356 6.003663 4.933663 2.517578 0.000000 5.175224 7.377922 8.670146 4.724529 3.348376 5.718500 5.700147 3.519458 3.380821 6.636337 8.558648 5.899192 7.355365 6.637314 8.178321 8.750655 3.986890 5.019108 3.446881 2.496003 2.018511 0.000000 2.882877 3.943877 5.120462 2.355435 2.314277 4.896301 6.489208 3.775748 4.921929 4.896229 6.541684 2.345945 2.597163 5.754071 8.116371 8.035987 4.995463 7.330409 6.739086 2.830890 4.430665 4.981162 0.000000 5.296574 5.852460 7.279901 3.770081 3.260167 6.889965 8.820154 5.943224 6.182957 7.405988 8.707301 4.614222 3.348451 8.138095 10.403386 10.488452 7.032103 9.133390 8.415285 4.354858 4.588374 5.853983 2.510919 0.000000 5.227342 5.883315 6.127066 4.649063 3.285284 7.368440 8.673975 5.785590 7.203835 6.783217 8.700739 3.599159 3.368414 8.061988 10.488540 10.181878 7.386329 9.710750 8.881323 4.962472 5.817205 6.538180 2.492176 2.016438 0.000000 2.967445 2.358468 2.501800 4.022369 5.206592 4.932572 6.525966 4.993020 6.662550 3.785169 4.818562 2.398543 2.524909 4.948114 7.265480 6.650577 5.877296 8.218732 8.181295 5.197934 7.357173 7.575126 3.209728 5.150107 4.407233 0.000000 5.260394 3.625658 3.377909 6.000333 7.482103 6.729582 8.585217 7.415372 8.786583 5.680834 5.676860 4.690480 3.564061 6.671927 8.669625 7.900517 8.096523 10.305927 10.498472 7.551594 9.574215 9.973627 5.350480 6.689823 5.877272 2.451916 0.000000 5.361683 4.597379 3.344718 6.068942 6.510019 7.405472 8.750969 7.025668 8.943966 5.799238 6.966345 3.836320 3.417010 7.306994 9.577286 8.704164 8.263394 10.651087 10.450299 7.196872 9.079564 9.427444 4.649838 5.771683 4.468461 2.482526 2.034102 0.000000 2.908039 2.361884 2.503711 4.917585 6.622765 3.849431 4.937269 4.888553 6.506056 2.355201 2.504541 3.851453 4.865858 2.886353 4.865519 4.043118 5.008493 6.957572 7.402409 5.791405 8.239139 8.012473 5.075699 7.390581 6.890156 2.755174 3.925268 4.788225 0.000000 5.289087 3.781679 3.372396 6.909560 8.845716 5.853347 7.099779 7.350200 8.721324 4.586637 3.366904 5.829764 6.021917 4.927040 6.189572 5.160372 7.362167 9.087030 9.762530 8.151273 10.527022 10.448920 7.033722 9.071877 8.453806 4.053643 3.581320 5.114387 2.472075 0.000000 5.263541 4.677621 3.349109 7.401700 8.870712 5.799813 5.885360 6.769571 8.650225 3.662521 3.366488 5.870984 7.143395 4.124174 5.141907 3.619070 6.803869 8.341907 8.967760 8.094799 10.587001 10.121724 7.475851 9.797115 9.073308 4.846782 5.126681 6.169730 2.504949 2.033483 0.000000 4.942990 4.323991 5.263559 4.356465 5.114136 6.742940 8.893431 6.586262 7.469403 6.546564 7.355965 3.944496 1.352782 7.527744 9.842060 9.535066 7.610447 9.934053 9.648380 5.801265 7.107265 7.988294 3.062922 3.229167 2.719008 3.044185 3.675693 2.897214 5.711043 6.686533 7.823768 0.000000 4.969115 4.237641 5.176454 6.690702 8.970724 4.241410 5.207047 6.606687 7.289503 4.165705 1.359692 6.653724 7.324281 2.982045 3.144965 2.660379 5.701319 6.709355 7.855741 7.539207 9.851280 9.491413 7.602908 9.866172 9.682062 5.613305 6.252474 7.568073 2.972137 3.246978 2.688489 8.363964 0.000000 4.995422 6.713679 8.980210 4.296851 5.116772 4.244025 5.238666 4.224477 1.358517 6.647364 7.315008 6.764950 7.494664 5.702558 6.684755 7.816780 2.990616 3.183472 2.699353 3.024956 3.017405 2.712863 5.738246 6.839203 7.858128 7.746088 9.972004 9.975463 7.579531 9.878864 9.632491 8.490397 8.314666 0.000000 5.023663 6.667022 7.258862 6.710725 7.492007 4.251505 1.355015 4.300034 5.279661 4.255719 5.239371 6.812506 8.962227 2.992566 2.780653 3.330669 3.021050 2.820893 3.471278 5.793955 7.640883 6.361528 7.580657 9.846037 9.862312 7.586328 9.535459 9.887456 5.746969 7.721171 6.460058 9.961517 5.323304 5.425145 0.000000 5.069846 4.358619 1.357129 6.823567 7.636014 6.728946 7.299634 6.711993 9.034912 4.211517 5.267581 4.295931 5.311513 5.740149 7.653154 6.344661 7.615016 9.759744 9.865748 7.688405 10.042355 9.888550 6.003338 7.959451 6.801307 2.976101 2.718293 3.134382 3.017612 2.775781 3.290696 5.482613 5.355723 10.059793 8.301628 0.000000 H5Mo7S24(1-,9) 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:-.026,.0642,.0192;1.8085,.298,1.768;3.5595,.3951,-1.8279;-1.1652,1.5139,1.7508;-2.4139,2.9702,-1.3941;-.7041,-1.6379,1.783;-1.3585,-3.315,-1.7159;-1.8314,-.2251,-1.719;-3.5768,-.5113,1.7781;1.1078,-1.4003,-1.7107;2.1916,-2.7595,1.7765;.7382,1.8223,-1.6944;1.4444,3.4135,1.5567;.364,-2.7818,.0336;.1565,-5.1503,.7107;1.5174,-4.8346,-.7701;-2.2894,-1.7753,.0336;-3.7555,-3.6485,.6344;-4.5546,-2.4544,-.8015;-2.7175,1.0995,.0069;-4.8626,2.2522,.6456;-5.0417,.9567,-.8919;-.5345,2.9011,-.0453;-1.3067,5.1495,.7631;-.0851,5.2202,-.8397;2.4448,1.7073,-.0129;4.7108,2.2265,.7665;4.0343,3.4971,-.6707;2.6647,-1.0389,.0192;5.033,-1.3387,.6612;4.4106,-2.6606,-.7532;1.8599,4.5406,.9346;2.9285,-3.7503,1.2074;-4.8086,-.7058,1.2392;-1.7697,-4.4911,-1.1833;4.8269,.5455,-1.3666; 0.0488214 0.0457589 0.0270123 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 -10036.0848051609 -10036.0848051607 0.000000000182 -10036.0848051608 -0.000000000127 -10036.0848051610 -0.000000000189 -10036.0848052 4 20.0395 9.701738144735e+03 -4.960444134616e+04 1.693491380737e+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. 20.0395 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= 1.04D+06 8.27D+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= 4.73D+05 1.28D+02. 108 vectors produced by pass 2 Test12= 2.95D-13 1.00D-09 XBig12= 2.63D+04 1.44D+01. 108 vectors produced by pass 3 Test12= 2.95D-13 1.00D-09 XBig12= 9.97D+02 2.86D+00. 108 vectors produced by pass 4 Test12= 2.95D-13 1.00D-09 XBig12= 3.29D+01 4.11D-01. 108 vectors produced by pass 5 Test12= 2.95D-13 1.00D-09 XBig12= 5.94D-01 3.89D-02. 108 vectors produced by pass 6 Test12= 2.95D-13 1.00D-09 XBig12= 6.67D-03 4.01D-03. 108 vectors produced by pass 7 Test12= 2.95D-13 1.00D-09 XBig12= 7.98D-05 3.81D-04. 92 vectors produced by pass 8 Test12= 2.95D-13 1.00D-09 XBig12= 7.50D-07 3.15D-05. 30 vectors produced by pass 9 Test12= 2.95D-13 1.00D-09 XBig12= 6.78D-09 2.72D-06. 4 vectors produced by pass 10 Test12= 2.95D-13 1.00D-09 XBig12= 5.94D-11 2.29D-07. 3 vectors produced by pass 11 Test12= 2.95D-13 1.00D-09 XBig12= 5.74D-13 2.13D-08. 2 vectors produced by pass 12 Test12= 2.95D-13 1.00D-09 XBig12= 4.98D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.41D-13 Solved reduced A of dimension 995 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 911.88 Bohr**3. 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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 20.6004 36.9417 38.4571 44.9994 47.3866 51.8318 55.1583 61.3210 77.0553 81.4155 90.0927 94.0037 97.6447 105.7197 113.1597 115.5803 116.8915 120.0495 122.7042 127.7349 132.7621 134.5260 137.6597 142.0182 145.0924 147.5120 150.7540 155.1842 157.9435 162.7872 170.4895 176.8355 184.9817 188.8847 194.2855 202.3687 205.3965 212.6928 217.6049 220.9162 221.9644 226.5809 226.9303 231.6674 236.8471 240.1109 245.4129 247.3835 252.1048 252.3809 253.3600 254.9837 260.8330 266.0127 267.7000 271.3542 274.7627 278.0389 280.0641 284.3503 284.8538 290.1401 295.4903 307.2354 311.0719 311.5620 314.6220 317.7661 332.2274 338.0707 350.3433 358.2311 366.3469 371.2274 390.0381 396.1228 416.9804 421.8531 429.3732 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0.134043 0.308646 58 0.135390e+01 0.131587 0.302990 59 0.134926e+01 0.130095 0.299555 60 0.133968e+01 0.127001 0.292430 61 0.133858e+01 0.126643 0.291606 62 0.132726e+01 0.122955 0.283114 63 0.131628e+01 0.119348 0.274808 64 0.129373e+01 0.111844 0.257531 65 0.128680e+01 0.109510 0.252157 66 0.128593e+01 0.109216 0.251480 67 0.128056e+01 0.107400 0.247297 68 0.127517e+01 0.105569 0.243082 69 0.125195e+01 0.097587 0.224703 70 0.124324e+01 0.094556 0.217722 71 0.122609e+01 0.088523 0.203832 72 0.121583e+01 0.084871 0.195423 73 0.120583e+01 0.081286 0.187168 74 0.120008e+01 0.079210 0.182388 75 0.117960e+01 0.071735 0.165175 76 0.117350e+01 0.069484 0.159992 77 0.115432e+01 0.062328 0.143515 78 0.115020e+01 0.060773 0.139935 79 0.114407e+01 0.058454 0.134596 80 0.114228e+01 0.057771 0.133022 81 0.112446e+01 0.050943 0.117300 82 0.108476e+01 0.035333 0.081357 83 0.107974e+01 0.033321 0.076725 84 0.107506e+01 0.031431 0.072372 85 0.107258e+01 0.030428 0.070062 86 0.107003e+01 0.029395 0.067684 87 0.106882e+01 0.028904 0.066555 88 0.106598e+01 0.027750 0.063898 89 0.106294e+01 0.026508 0.061036 90 0.106186e+01 0.026067 0.060021 0.900000e+01 0.954243 2.197225 0.218756e+10 9.339959 21.506051 0.111723e+09 8.048144 18.531537 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2645 -0.3273 0.2358 0.4824 -531.6775 -527.5983 -492.1108 4.8100 -3.6120 0.9417 -14.5486 -10.4694 25.0181 4.8100 -3.6120 0.9417 1.2248 -3.2837 -3.5804 7.5828 -7.1564 9.2709 -3.7278 4.2344 8.3733 -10.9202 -23061.8121 -21375.9922 -4033.7620 -8.5659 -72.7999 139.3963 24.5814 0.9777 -20.9551 -7448.6084 -4364.5866 -4113.8303 5.7967 -36.2840 -4.1813 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 9-A -10036.0848052 20.039494 0. 20.000346 3.834E-9 1.269E-5 0.0919748 0.1421394 -12.9679794,-5.647672,18.6156514,1.2896052,-2.6881082,-0.2757457 C01 [X(H5Mo7S24)] 0.1471824 -0.0755591 0.0930143 -0.3467728 0.0269449 0.1374798 0.0289744 0.0133231 -0.0202496 0.0259981 0.1268011 -0.1385277 0.0382891 -0.0036079 -0.0354004 -0.1015557 0.0127856 -0.0289034 -0.1088716 0.0185368 -0.1508245 0.0428098 -0.0071285 0.1545321 0.1050507 -0.0574507 0.0754712 0.1116076 0.0418299 -0.2368098 0.0020983 0.031876 -0.026648 -0.0567341 -0.0647219 -0.001547 -0.0422324 -0.0001081 -0.1336406 0.1279722 -0.0628027 -0.206993 -0.4899921 0.0129696 0.1053003 -0.3302144 0.129183 -0.3248533 0.0428649 0.022505 0.0003875 -0.0298757 0.0369076 0.0111628 -0.0652055 0.0112938 -0.1378657 -0.0558169 0.0245327 0.0134254 -0.0521739 -0.02963 -0.2150591 -0.0399081 -0.173347 -0.1765904 0.0287353 -0.0418061 -0.0478778 -0.0121863 -0.0227824 -0.006147 0.036807 0.0190933 -0.1326712 0.0101241 0.0240517 0.1378366 -0.0114914 0.0385975 0.1053305 0.12415 0.0492225 -0.2111156 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